Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine gfprint pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------- ex2endoTSblyp2 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.37461 -0.44892 0. H -3.21526 -1.52275 -0.09308 C -4.304 0.2029 -0.80333 C -4.30401 1.60924 -0.80306 C -3.37463 2.26076 0.00049 H -3.21527 3.33462 -0.09216 C -2.98341 0.13517 1.33348 H -1.99193 -0.2548 1.63991 H -3.70191 -0.23675 2.0936 C -2.98347 1.67614 1.33377 H -1.99211 2.06599 1.64069 H -3.70218 2.04771 2.0939 H -4.89876 -0.34207 -1.52945 H -4.8988 2.15447 -1.52896 C 0.08052 0.90603 0.25846 H 1.12264 0.90601 -0.08793 H -0.06308 0.90621 1.34661 O -0.58323 2.071 -0.29984 O -0.58319 -0.25905 -0.29961 C -1.65233 0.20546 -1.09715 H -1.9125 -0.51074 -1.8532 C -1.6524 1.60632 -1.09714 H -1.91268 2.32239 -1.85326 Add virtual bond connecting atoms H17 and H8 Dist= 4.29D+00. Add virtual bond connecting atoms H17 and H11 Dist= 4.29D+00. Add virtual bond connecting atoms C20 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C22 and C5 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5074 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.1443 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4063 calculate D2E/DX2 analytically ! ! R6 R(3,13) 1.0853 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(4,14) 1.0853 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,10) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(5,22) 2.1446 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.541 calculate D2E/DX2 analytically ! ! R15 R(8,17) 2.2703 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(11,17) 2.27 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0976 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(18,22) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.4124 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0734 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.4009 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.6854 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 114.8025 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 98.0233 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 120.1866 calculate D2E/DX2 analytically ! ! A5 A(3,1,20) 95.6343 calculate D2E/DX2 analytically ! ! A6 A(7,1,20) 97.2342 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 117.9434 calculate D2E/DX2 analytically ! ! A8 A(1,3,13) 121.1543 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 120.148 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9437 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.1478 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 121.1542 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6875 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 120.1839 calculate D2E/DX2 analytically ! ! A15 A(4,5,22) 95.6232 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 114.8022 calculate D2E/DX2 analytically ! ! A17 A(6,5,22) 98.0357 calculate D2E/DX2 analytically ! ! A18 A(10,5,22) 97.2358 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 109.896 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 107.9343 calculate D2E/DX2 analytically ! ! A21 A(1,7,10) 112.807 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.7668 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.5945 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.565 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 122.9717 calculate D2E/DX2 analytically ! ! A26 A(5,10,7) 112.8092 calculate D2E/DX2 analytically ! ! A27 A(5,10,11) 109.9092 calculate D2E/DX2 analytically ! ! A28 A(5,10,12) 107.9273 calculate D2E/DX2 analytically ! ! A29 A(7,10,11) 110.59 calculate D2E/DX2 analytically ! ! A30 A(7,10,12) 109.5641 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 105.7634 calculate D2E/DX2 analytically ! ! A32 A(10,11,17) 122.9834 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 115.9041 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 108.2067 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 108.2061 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.7341 calculate D2E/DX2 analytically ! ! A37 A(17,15,19) 108.7407 calculate D2E/DX2 analytically ! ! A38 A(18,15,19) 106.6724 calculate D2E/DX2 analytically ! ! A39 A(8,17,11) 61.4815 calculate D2E/DX2 analytically ! ! A40 A(8,17,15) 103.8366 calculate D2E/DX2 analytically ! ! A41 A(11,17,15) 103.8693 calculate D2E/DX2 analytically ! ! A42 A(15,18,22) 107.4008 calculate D2E/DX2 analytically ! ! A43 A(15,19,20) 107.4019 calculate D2E/DX2 analytically ! ! A44 A(1,20,19) 102.6327 calculate D2E/DX2 analytically ! ! A45 A(1,20,21) 87.8277 calculate D2E/DX2 analytically ! ! A46 A(1,20,22) 107.765 calculate D2E/DX2 analytically ! ! A47 A(19,20,21) 111.2083 calculate D2E/DX2 analytically ! ! A48 A(19,20,22) 109.2026 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 131.8514 calculate D2E/DX2 analytically ! ! A50 A(5,22,18) 102.6267 calculate D2E/DX2 analytically ! ! A51 A(5,22,20) 107.7709 calculate D2E/DX2 analytically ! ! A52 A(5,22,23) 87.8355 calculate D2E/DX2 analytically ! ! A53 A(18,22,20) 109.2068 calculate D2E/DX2 analytically ! ! A54 A(18,22,23) 111.2061 calculate D2E/DX2 analytically ! ! A55 A(20,22,23) 131.8438 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -169.2689 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,13) 0.7949 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 35.2939 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,13) -154.6423 calculate D2E/DX2 analytically ! ! D5 D(20,1,3,4) -66.464 calculate D2E/DX2 analytically ! ! D6 D(20,1,3,13) 103.5998 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 45.655 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -69.2341 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,10) 169.5724 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,8) -157.5368 calculate D2E/DX2 analytically ! ! D11 D(3,1,7,9) 87.574 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,10) -33.6195 calculate D2E/DX2 analytically ! ! D13 D(20,1,7,8) -56.6814 calculate D2E/DX2 analytically ! ! D14 D(20,1,7,9) -171.5706 calculate D2E/DX2 analytically ! ! D15 D(20,1,7,10) 67.2359 calculate D2E/DX2 analytically ! ! D16 D(2,1,20,19) -64.4252 calculate D2E/DX2 analytically ! ! D17 D(2,1,20,21) 46.8285 calculate D2E/DX2 analytically ! ! D18 D(2,1,20,22) -179.6237 calculate D2E/DX2 analytically ! ! D19 D(3,1,20,19) 173.4492 calculate D2E/DX2 analytically ! ! D20 D(3,1,20,21) -75.2971 calculate D2E/DX2 analytically ! ! D21 D(3,1,20,22) 58.2507 calculate D2E/DX2 analytically ! ! D22 D(7,1,20,19) 51.9936 calculate D2E/DX2 analytically ! ! D23 D(7,1,20,21) 163.2474 calculate D2E/DX2 analytically ! ! D24 D(7,1,20,22) -63.2049 calculate D2E/DX2 analytically ! ! D25 D(1,3,4,5) 0.0011 calculate D2E/DX2 analytically ! ! D26 D(1,3,4,14) 170.1692 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,5) -170.1666 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,14) 0.0014 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 169.2689 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,10) -35.2965 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,22) 66.4558 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,6) -0.7952 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,10) 154.6394 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,22) -103.6083 calculate D2E/DX2 analytically ! ! D35 D(4,5,10,7) 33.6258 calculate D2E/DX2 analytically ! ! D36 D(4,5,10,11) 157.5487 calculate D2E/DX2 analytically ! ! D37 D(4,5,10,12) -87.5631 calculate D2E/DX2 analytically ! ! D38 D(6,5,10,7) -169.568 calculate D2E/DX2 analytically ! ! D39 D(6,5,10,11) -45.6451 calculate D2E/DX2 analytically ! ! D40 D(6,5,10,12) 69.2431 calculate D2E/DX2 analytically ! ! D41 D(22,5,10,7) -67.2168 calculate D2E/DX2 analytically ! ! D42 D(22,5,10,11) 56.7061 calculate D2E/DX2 analytically ! ! D43 D(22,5,10,12) 171.5943 calculate D2E/DX2 analytically ! ! D44 D(4,5,22,18) -173.4755 calculate D2E/DX2 analytically ! ! D45 D(4,5,22,20) -58.2727 calculate D2E/DX2 analytically ! ! D46 D(4,5,22,23) 75.2715 calculate D2E/DX2 analytically ! ! D47 D(6,5,22,18) 64.3967 calculate D2E/DX2 analytically ! ! D48 D(6,5,22,20) 179.5995 calculate D2E/DX2 analytically ! ! D49 D(6,5,22,23) -46.8563 calculate D2E/DX2 analytically ! ! D50 D(10,5,22,18) -52.0248 calculate D2E/DX2 analytically ! ! D51 D(10,5,22,20) 63.178 calculate D2E/DX2 analytically ! ! D52 D(10,5,22,23) -163.2778 calculate D2E/DX2 analytically ! ! D53 D(1,7,8,17) 98.6862 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,17) -145.0528 calculate D2E/DX2 analytically ! ! D55 D(10,7,8,17) -26.5096 calculate D2E/DX2 analytically ! ! D56 D(1,7,10,5) -0.0039 calculate D2E/DX2 analytically ! ! D57 D(1,7,10,11) -123.5507 calculate D2E/DX2 analytically ! ! D58 D(1,7,10,12) 120.2502 calculate D2E/DX2 analytically ! ! D59 D(8,7,10,5) 123.5275 calculate D2E/DX2 analytically ! ! D60 D(8,7,10,11) -0.0193 calculate D2E/DX2 analytically ! ! D61 D(8,7,10,12) -116.2184 calculate D2E/DX2 analytically ! ! D62 D(9,7,10,5) -120.2661 calculate D2E/DX2 analytically ! ! D63 D(9,7,10,11) 116.1871 calculate D2E/DX2 analytically ! ! D64 D(9,7,10,12) -0.012 calculate D2E/DX2 analytically ! ! D65 D(7,8,17,11) 29.0996 calculate D2E/DX2 analytically ! ! D66 D(7,8,17,15) -69.3611 calculate D2E/DX2 analytically ! ! D67 D(5,10,11,17) -98.655 calculate D2E/DX2 analytically ! ! D68 D(7,10,11,17) 26.5498 calculate D2E/DX2 analytically ! ! D69 D(12,10,11,17) 145.0875 calculate D2E/DX2 analytically ! ! D70 D(10,11,17,8) -29.1193 calculate D2E/DX2 analytically ! ! D71 D(10,11,17,15) 69.2869 calculate D2E/DX2 analytically ! ! D72 D(16,15,17,8) -148.2198 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,11) 148.246 calculate D2E/DX2 analytically ! ! D74 D(18,15,17,8) 89.6742 calculate D2E/DX2 analytically ! ! D75 D(18,15,17,11) 26.14 calculate D2E/DX2 analytically ! ! D76 D(19,15,17,8) -26.1094 calculate D2E/DX2 analytically ! ! D77 D(19,15,17,11) -89.6436 calculate D2E/DX2 analytically ! ! D78 D(16,15,18,22) 119.5362 calculate D2E/DX2 analytically ! ! D79 D(17,15,18,22) -113.7964 calculate D2E/DX2 analytically ! ! D80 D(19,15,18,22) 3.3148 calculate D2E/DX2 analytically ! ! D81 D(16,15,19,20) -119.5301 calculate D2E/DX2 analytically ! ! D82 D(17,15,19,20) 113.7985 calculate D2E/DX2 analytically ! ! D83 D(18,15,19,20) -3.3083 calculate D2E/DX2 analytically ! ! D84 D(15,18,22,5) 112.0561 calculate D2E/DX2 analytically ! ! D85 D(15,18,22,20) -2.1019 calculate D2E/DX2 analytically ! ! D86 D(15,18,22,23) -155.3417 calculate D2E/DX2 analytically ! ! D87 D(15,19,20,1) -112.0679 calculate D2E/DX2 analytically ! ! D88 D(15,19,20,21) 155.3355 calculate D2E/DX2 analytically ! ! D89 D(15,19,20,22) 2.0845 calculate D2E/DX2 analytically ! ! D90 D(1,20,22,5) 0.0131 calculate D2E/DX2 analytically ! ! D91 D(1,20,22,18) 110.7903 calculate D2E/DX2 analytically ! ! D92 D(1,20,22,23) -103.5059 calculate D2E/DX2 analytically ! ! D93 D(19,20,22,5) -110.7663 calculate D2E/DX2 analytically ! ! D94 D(19,20,22,18) 0.011 calculate D2E/DX2 analytically ! ! D95 D(19,20,22,23) 145.7148 calculate D2E/DX2 analytically ! ! D96 D(21,20,22,5) 103.5189 calculate D2E/DX2 analytically ! ! D97 D(21,20,22,18) -145.7038 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,23) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.374613 -0.448916 0.000000 2 1 0 -3.215259 -1.522754 -0.093084 3 6 0 -4.304004 0.202898 -0.803327 4 6 0 -4.304015 1.609238 -0.803057 5 6 0 -3.374628 2.260760 0.000493 6 1 0 -3.215272 3.334625 -0.092156 7 6 0 -2.983410 0.135173 1.333476 8 1 0 -1.991932 -0.254800 1.639914 9 1 0 -3.701913 -0.236753 2.093604 10 6 0 -2.983472 1.676142 1.333766 11 1 0 -1.992110 2.065993 1.640691 12 1 0 -3.702177 2.047711 2.093897 13 1 0 -4.898757 -0.342066 -1.529452 14 1 0 -4.898797 2.154470 -1.528961 15 6 0 0.080516 0.906033 0.258461 16 1 0 1.122635 0.906006 -0.087929 17 1 0 -0.063085 0.906210 1.346605 18 8 0 -0.583229 2.071003 -0.299838 19 8 0 -0.583193 -0.259047 -0.299609 20 6 0 -1.652327 0.205456 -1.097150 21 1 0 -1.912500 -0.510742 -1.853203 22 6 0 -1.652403 1.606317 -1.097137 23 1 0 -1.912683 2.322391 -1.853262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089581 0.000000 3 C 1.390670 2.160483 0.000000 4 C 2.396808 3.390992 1.406340 0.000000 5 C 2.709676 3.788025 2.396803 1.390659 0.000000 6 H 3.788016 4.857379 3.390990 2.160486 1.089571 7 C 1.507434 2.199443 2.512863 2.912325 2.539294 8 H 2.153789 2.471339 3.394789 3.845578 3.305691 9 H 2.129628 2.583067 2.991323 3.487242 3.275027 10 C 2.539251 3.510351 2.912288 2.512832 1.507448 11 H 3.305745 4.169074 3.845673 3.394913 2.153959 12 H 3.274882 4.215234 3.487039 2.991122 2.129558 13 H 2.161864 2.508255 1.085345 2.165400 3.382071 14 H 3.382082 4.291622 2.165400 1.085348 2.161855 15 C 3.720296 4.109102 4.565721 4.565680 3.720195 16 H 4.697743 4.971542 5.518566 5.518557 4.697718 17 H 3.823078 4.231876 4.806480 4.806327 3.822714 18 O 3.772495 4.459307 4.193743 3.782949 2.813914 19 O 2.813866 2.927009 3.783062 4.193860 3.772479 20 C 2.144344 2.537246 2.667907 3.014721 2.897484 21 H 2.361347 2.412337 2.707547 3.363996 3.640773 22 C 2.897188 3.638918 3.014448 2.667871 2.144562 23 H 3.640324 4.424937 3.363485 2.707395 2.361671 6 7 8 9 10 6 H 0.000000 7 C 3.510367 0.000000 8 H 4.169005 1.108608 0.000000 9 H 4.215342 1.110122 1.769236 0.000000 10 C 2.199443 1.540969 2.192126 2.180064 0.000000 11 H 2.471500 2.192059 2.320793 2.903652 1.108596 12 H 2.583032 2.180061 2.903893 2.284464 1.110135 13 H 4.291620 3.477451 4.301410 3.817075 3.992430 14 H 2.508272 3.992470 4.929119 4.502605 3.477423 15 C 4.108918 3.337293 2.747906 4.356659 3.337270 16 H 4.971483 4.412956 3.746123 5.416756 4.412985 17 H 4.231255 3.020425 2.270336 3.886572 3.020202 18 O 2.927033 3.489416 3.340126 4.558563 2.930144 19 O 4.459300 2.929747 2.397147 3.931206 3.489156 20 C 3.639301 2.772123 2.796191 3.818018 3.137550 21 H 4.425534 3.423299 3.503382 4.342160 4.010762 22 C 2.537636 3.137471 3.327234 4.216423 2.772347 23 H 2.413058 4.010695 4.341713 5.032724 3.423649 11 12 13 14 15 11 H 0.000000 12 H 1.769197 0.000000 13 H 4.929214 4.502388 0.000000 14 H 4.301552 3.816857 2.496536 0.000000 15 C 2.748062 4.356721 5.435765 5.435718 0.000000 16 H 3.746376 5.416887 6.316077 6.316081 1.098179 17 H 2.269960 3.886446 5.763126 5.762911 1.097579 18 O 2.398046 3.931710 5.094962 4.487966 1.452381 19 O 3.340003 4.558296 4.488151 5.095175 1.452365 20 C 3.327585 4.216464 3.320538 3.811126 2.308947 21 H 4.342027 5.032715 3.008488 4.015776 3.230865 22 C 2.796856 3.818259 3.810762 3.320545 2.308907 23 H 3.504248 4.342557 4.015074 3.008363 3.230834 16 17 18 19 20 16 H 0.000000 17 H 1.861134 0.000000 18 O 2.076559 2.082803 0.000000 19 O 2.076537 2.082872 2.330050 0.000000 20 C 3.034751 2.998114 2.293238 1.412403 0.000000 21 H 3.786213 3.958138 3.293222 2.060112 1.073427 22 C 3.034761 2.997992 1.412357 2.293217 1.400861 23 H 3.786252 3.957996 2.060041 3.293206 2.262942 21 22 23 21 H 0.000000 22 C 2.263012 0.000000 23 H 2.833133 1.073421 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 1.094084 1.354825 0.100802 2 1 0 0.934730 2.428663 0.007718 3 6 0 2.023475 0.703011 -0.702525 4 6 0 2.023486 -0.703329 -0.702255 5 6 0 1.094099 -1.354851 0.101295 6 1 0 0.934744 -2.428716 0.008646 7 6 0 0.702881 0.770736 1.434278 8 1 0 -0.288597 1.160709 1.740716 9 1 0 1.421384 1.142662 2.194406 10 6 0 0.702943 -0.770233 1.434568 11 1 0 -0.288419 -1.160084 1.741493 12 1 0 1.421648 -1.141802 2.194699 13 1 0 2.618228 1.247975 -1.428650 14 1 0 2.618268 -1.248561 -1.428159 15 6 0 -2.361045 -0.000124 0.359263 16 1 0 -3.403164 -0.000097 0.012873 17 1 0 -2.217444 -0.000301 1.447407 18 8 0 -1.697300 -1.165094 -0.199036 19 8 0 -1.697336 1.164956 -0.198807 20 6 0 -0.628202 0.700453 -0.996348 21 1 0 -0.368029 1.416651 -1.752401 22 6 0 -0.628126 -0.700408 -0.996335 23 1 0 -0.367846 -1.416482 -1.752460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000057 1.0978836 1.0232527 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.067519142049 2.560248654409 0.190488127556 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.067519142049 2.560248654409 0.190488127556 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.067519142049 2.560248654409 0.190488127556 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.067519142049 2.560248654409 0.190488127556 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.766383444041 4.589508343969 0.014584860203 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.766383444041 4.589508343969 0.014584860203 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 3.823813772272 1.328498947016 -1.327579897596 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 3.823813772272 1.328498947016 -1.327579897596 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 3.823813772272 1.328498947016 -1.327579897596 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 3.823813772272 1.328498947016 -1.327579897596 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 3.823834925734 -1.329098502704 -1.327069671540 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 12 SP 3 bf 34 - 37 3.823834925734 -1.329098502704 -1.327069671540 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 13 SP 1 bf 38 - 41 3.823834925734 -1.329098502704 -1.327069671540 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 3.823834925734 -1.329098502704 -1.327069671540 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 2.067548194048 -2.560296894440 0.191419762540 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 2.067548194048 -2.560296894440 0.191419762540 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 2.067548194048 -2.560296894440 0.191419762540 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 2.067548194048 -2.560296894440 0.191419762540 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.766409276251 -4.589607689657 0.016338526054 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 1.766409276251 -4.589607689657 0.016338526054 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.328252761892 1.456480305236 2.710392572332 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.328252761892 1.456480305236 2.710392572332 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.328252761892 1.456480305236 2.710392572332 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.328252761892 1.456480305236 2.710392572332 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.545369226511 2.193422216089 3.289476469041 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.545369226511 2.193422216089 3.289476469041 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.686026560630 2.159318774168 4.146826318270 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 2.686026560630 2.159318774168 4.146826318270 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.328370326469 -1.455529084015 2.710940592911 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.328370326469 -1.455529084015 2.710940592911 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.328370326469 -1.455529084015 2.710940592911 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.328370326469 -1.455529084015 2.710940592911 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.545032250491 -2.192240964983 3.290944786247 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.545032250491 -2.192240964983 3.290944786247 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.686526043630 -2.157692546200 4.147380008027 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.686526043630 -2.157692546200 4.147380008027 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 4.947733916974 2.358331814282 -2.699757285838 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 4.947733916974 2.358331814282 -2.699757285838 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 4.947810156584 -2.359437506597 -2.698829430307 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 4.947810156584 -2.359437506597 -2.698829430307 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.461728068660 -0.000234779980 0.678908633588 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.461728068660 -0.000234779980 0.678908633588 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.461728068660 -0.000234779980 0.678908633588 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.461728068660 -0.000234779980 0.678908633588 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -6.431047576543 -0.000184028937 0.024326398418 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -6.431047576543 -0.000184028937 0.024326398418 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 -4.190361506205 -0.000569224085 2.735202786731 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 -4.190361506205 -0.000569224085 2.735202786731 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 -3.207431493011 -2.201708860045 -0.376123576676 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 50 SP 3 bf 127 - 130 -3.207431493011 -2.201708860045 -0.376123576676 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 51 SP 1 bf 131 - 134 -3.207431493011 -2.201708860045 -0.376123576676 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 -3.207431493011 -2.201708860045 -0.376123576676 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.207500130333 2.201447515876 -0.375690829391 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.207500130333 2.201447515876 -0.375690829391 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.207500130333 2.201447515876 -0.375690829391 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.207500130333 2.201447515876 -0.375690829391 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -1.187129549933 1.323664336575 -1.882824899139 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 -1.187129549933 1.323664336575 -1.882824899139 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 -1.187129549933 1.323664336575 -1.882824899139 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -1.187129549933 1.323664336575 -1.882824899139 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -0.695474019394 2.677082481293 -3.311558011086 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -0.695474019394 2.677082481293 -3.311558011086 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -1.186985565701 -1.323579303646 -1.882800332699 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 64 SP 3 bf 174 - 177 -1.186985565701 -1.323579303646 -1.882800332699 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 65 SP 1 bf 178 - 181 -1.186985565701 -1.323579303646 -1.882800332699 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -1.186985565701 -1.323579303646 -1.882800332699 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.695127461234 -2.676762986700 -3.311669504928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -0.695127461234 -2.676762986700 -3.311669504928 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4999988438 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481857786 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 1.83D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-02 3.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.84D-05 1.76D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.74D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.17D-10 2.45D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.92D-13 5.88D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.76D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18032 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73232 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51147 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44314 -0.44292 -0.43498 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37219 -0.35580 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31753 -0.31365 -0.27944 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08054 0.10705 0.11390 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14452 0.14638 Alpha virt. eigenvalues -- 0.16448 0.16839 0.17584 0.19158 0.19228 Alpha virt. eigenvalues -- 0.20307 0.22883 0.23536 0.24295 0.25296 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49326 0.51333 0.52268 Alpha virt. eigenvalues -- 0.54237 0.54441 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61900 0.63677 0.64621 0.67781 Alpha virt. eigenvalues -- 0.68827 0.70861 0.72263 0.74505 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80765 0.81618 0.83404 Alpha virt. eigenvalues -- 0.85085 0.85174 0.85699 0.88176 0.88273 Alpha virt. eigenvalues -- 0.88865 0.89389 0.89601 0.91405 0.92471 Alpha virt. eigenvalues -- 0.94193 0.95262 1.00792 1.01478 1.02671 Alpha virt. eigenvalues -- 1.03807 1.09774 1.09871 1.12961 1.18742 Alpha virt. eigenvalues -- 1.18870 1.22327 1.23683 1.28179 1.29232 Alpha virt. eigenvalues -- 1.37839 1.37973 1.42832 1.44448 1.45089 Alpha virt. eigenvalues -- 1.48262 1.50281 1.51874 1.53108 1.62215 Alpha virt. eigenvalues -- 1.64710 1.66556 1.71395 1.73662 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85595 1.86277 1.89939 Alpha virt. eigenvalues -- 1.91560 1.93144 1.96922 1.98778 1.99393 Alpha virt. eigenvalues -- 2.00547 2.02753 2.03241 2.05747 2.10420 Alpha virt. eigenvalues -- 2.12869 2.15877 2.16375 2.21810 2.24017 Alpha virt. eigenvalues -- 2.25828 2.27021 2.30435 2.31427 2.32076 Alpha virt. eigenvalues -- 2.38541 2.40982 2.41148 2.44513 2.45770 Alpha virt. eigenvalues -- 2.48408 2.52542 2.54762 2.59564 2.62920 Alpha virt. eigenvalues -- 2.67331 2.69126 2.69857 2.70413 2.73699 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84922 2.85997 2.94539 Alpha virt. eigenvalues -- 3.11851 3.14238 4.01454 4.14541 4.14963 Alpha virt. eigenvalues -- 4.25174 4.27632 4.37386 4.41239 4.46804 Alpha virt. eigenvalues -- 4.51209 4.67792 4.94102 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00002 0.00000 0.00006 -0.00006 0.00021 2 2S -0.00015 -0.00002 0.00018 -0.00046 0.00108 3 2PX -0.00004 -0.00003 -0.00003 0.00004 0.00002 4 2PY 0.00000 0.00001 -0.00006 0.00007 -0.00013 5 2PZ 0.00001 0.00001 0.00002 -0.00005 0.00017 6 3S 0.00141 -0.00001 -0.00118 0.00188 -0.00514 7 3PX 0.00019 0.00017 0.00025 -0.00103 0.00110 8 3PY -0.00065 0.00002 0.00082 -0.00045 0.00183 9 3PZ -0.00023 -0.00026 -0.00040 -0.00009 0.00005 10 4XX 0.00004 0.00001 0.00005 -0.00003 0.00008 11 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 12 4ZZ 0.00001 0.00001 0.00006 -0.00012 0.00021 13 4XY -0.00002 -0.00001 -0.00003 0.00008 -0.00014 14 4XZ -0.00002 0.00001 0.00004 0.00010 -0.00015 15 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 16 2 H 1S 0.00002 0.00001 -0.00001 -0.00009 0.00010 17 2S 0.00013 0.00000 -0.00027 -0.00006 -0.00003 18 3 C 1S 0.00002 0.00000 -0.00002 -0.00010 0.00004 19 2S 0.00013 0.00002 -0.00008 -0.00018 0.00011 20 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 21 2PY 0.00000 -0.00002 0.00005 0.00002 0.00001 22 2PZ -0.00002 -0.00002 0.00001 0.00001 0.00003 23 3S -0.00143 -0.00005 0.00029 0.00046 0.00133 24 3PX 0.00060 -0.00003 -0.00030 -0.00004 -0.00070 25 3PY 0.00013 -0.00021 -0.00026 0.00012 -0.00044 26 3PZ -0.00037 0.00006 0.00022 -0.00007 0.00075 27 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 28 4YY 0.00002 0.00000 -0.00003 -0.00007 0.00007 29 4ZZ 0.00003 0.00001 -0.00003 -0.00011 0.00005 30 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 31 4XZ 0.00003 0.00001 -0.00002 0.00002 -0.00001 32 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00007 33 4 C 1S -0.00001 0.00002 -0.00002 -0.00010 -0.00004 34 2S -0.00007 0.00011 -0.00008 -0.00017 -0.00011 35 2PX 0.00000 0.00001 0.00001 0.00007 0.00004 36 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 37 2PZ 0.00000 -0.00003 0.00001 0.00001 -0.00003 38 3S 0.00090 -0.00111 0.00029 0.00047 -0.00133 39 3PX -0.00041 0.00043 -0.00030 -0.00004 0.00070 40 3PY 0.00024 0.00004 0.00026 -0.00012 -0.00044 41 3PZ 0.00029 -0.00024 0.00022 -0.00007 -0.00075 42 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 43 4YY -0.00001 0.00001 -0.00003 -0.00007 -0.00007 44 4ZZ -0.00002 0.00003 -0.00003 -0.00011 -0.00005 45 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 46 4XZ -0.00001 0.00003 -0.00002 0.00002 0.00001 47 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00007 48 5 C 1S 0.00001 -0.00002 0.00006 -0.00006 -0.00021 49 2S 0.00009 -0.00013 0.00018 -0.00046 -0.00109 50 2PX 0.00001 -0.00005 -0.00003 0.00004 -0.00002 51 2PY -0.00001 -0.00001 0.00006 -0.00007 -0.00013 52 2PZ 0.00000 0.00002 0.00002 -0.00005 -0.00017 53 3S -0.00093 0.00105 -0.00118 0.00187 0.00515 54 3PX 0.00000 0.00026 0.00025 -0.00102 -0.00111 55 3PY -0.00044 0.00048 -0.00082 0.00044 0.00184 56 3PZ -0.00005 -0.00035 -0.00040 -0.00009 -0.00005 57 4XX -0.00002 0.00004 0.00005 -0.00003 -0.00008 58 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 59 4ZZ 0.00000 0.00001 0.00006 -0.00012 -0.00021 60 4XY 0.00000 0.00002 0.00003 -0.00008 -0.00014 61 4XZ 0.00002 -0.00001 0.00004 0.00010 0.00015 62 4YZ -0.00001 -0.00002 -0.00002 -0.00003 -0.00007 63 6 H 1S -0.00001 0.00002 -0.00001 -0.00009 -0.00010 64 2S -0.00009 0.00010 -0.00027 -0.00006 0.00003 65 7 C 1S 0.00001 -0.00001 -0.00004 -0.00011 0.00015 66 2S 0.00005 -0.00007 -0.00010 -0.00016 0.00035 67 2PX -0.00005 0.00001 0.00009 0.00013 -0.00014 68 2PY -0.00001 0.00001 0.00007 0.00005 0.00002 69 2PZ -0.00006 -0.00001 0.00002 0.00021 -0.00029 70 3S -0.00045 0.00060 0.00078 -0.00016 -0.00023 71 3PX 0.00000 -0.00012 -0.00010 -0.00062 0.00159 72 3PY 0.00039 -0.00004 -0.00001 -0.00020 0.00098 73 3PZ 0.00059 -0.00013 -0.00057 -0.00027 0.00039 74 4XX 0.00004 -0.00001 -0.00006 -0.00007 0.00011 75 4YY 0.00002 -0.00001 -0.00005 -0.00011 0.00012 76 4ZZ 0.00001 -0.00002 -0.00001 -0.00011 0.00017 77 4XY 0.00000 0.00001 -0.00003 -0.00001 -0.00006 78 4XZ 0.00004 0.00000 -0.00003 0.00001 0.00000 79 4YZ -0.00001 0.00001 -0.00002 -0.00004 -0.00004 80 8 H 1S 0.00011 -0.00001 -0.00008 -0.00003 0.00016 81 2S -0.00044 -0.00018 0.00006 -0.00040 0.00042 82 9 H 1S -0.00004 -0.00001 0.00002 0.00005 -0.00012 83 2S -0.00019 0.00003 0.00017 0.00052 -0.00087 84 10 C 1S -0.00002 0.00000 -0.00004 -0.00011 -0.00015 85 2S -0.00009 -0.00001 -0.00010 -0.00016 -0.00035 86 2PX 0.00004 -0.00003 0.00009 0.00013 0.00014 87 2PY -0.00001 0.00000 -0.00007 -0.00005 0.00002 88 2PZ 0.00003 -0.00005 0.00002 0.00021 0.00029 89 3S 0.00075 0.00005 0.00078 -0.00016 0.00023 90 3PX -0.00010 -0.00008 -0.00010 -0.00061 -0.00159 91 3PY 0.00028 -0.00026 0.00001 0.00020 0.00098 92 3PZ -0.00049 0.00035 -0.00057 -0.00026 -0.00039 93 4XX -0.00004 0.00003 -0.00006 -0.00007 -0.00011 94 4YY -0.00002 0.00001 -0.00005 -0.00011 -0.00012 95 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 -0.00017 96 4XY -0.00001 0.00000 0.00003 0.00001 -0.00006 97 4XZ -0.00002 0.00003 -0.00003 0.00001 0.00000 98 4YZ -0.00001 0.00000 0.00002 0.00004 -0.00004 99 11 H 1S -0.00008 0.00008 -0.00008 -0.00003 -0.00016 100 2S 0.00015 -0.00045 0.00006 -0.00040 -0.00042 101 12 H 1S 0.00002 -0.00004 0.00002 0.00005 0.00012 102 2S 0.00015 -0.00012 0.00018 0.00052 0.00087 103 13 H 1S 0.00001 0.00002 0.00003 0.00002 0.00003 104 2S -0.00012 0.00005 0.00014 -0.00020 0.00037 105 14 H 1S 0.00001 0.00002 0.00003 0.00002 -0.00003 106 2S 0.00012 -0.00005 0.00014 -0.00020 -0.00037 107 15 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 108 2S 0.00011 0.00024 0.04855 -0.00060 0.00000 109 2PX 0.00007 0.00015 0.00076 0.00005 0.00000 110 2PY 0.00035 -0.00016 0.00000 0.00000 0.00013 111 2PZ -0.00007 -0.00016 -0.00052 -0.00005 0.00000 112 3S -0.00115 -0.00253 -0.01409 0.00255 0.00000 113 3PX -0.00021 -0.00045 -0.00091 0.00117 0.00000 114 3PY -0.00095 0.00043 0.00000 0.00000 0.00010 115 3PZ 0.00019 0.00042 0.00027 -0.00089 0.00000 116 4XX 0.00006 0.00012 -0.00870 0.00008 0.00000 117 4YY 0.00018 0.00040 -0.00878 -0.00001 0.00000 118 4ZZ 0.00005 0.00010 -0.00871 -0.00004 0.00000 119 4XY 0.00016 -0.00007 0.00000 0.00000 0.00000 120 4XZ -0.00005 -0.00011 0.00003 -0.00022 0.00000 121 4YZ -0.00016 0.00007 0.00000 0.00000 0.00002 122 16 H 1S 0.00007 0.00016 -0.00018 -0.00010 0.00000 123 2S 0.00005 0.00010 0.00246 0.00002 0.00000 124 17 H 1S 0.00005 0.00011 -0.00008 -0.00011 0.00000 125 2S 0.00009 0.00020 0.00274 0.00000 0.00000 126 18 O 1S -0.34834 0.92959 -0.00008 -0.00005 -0.00016 127 2S -0.00896 0.02410 -0.00007 -0.00002 -0.00050 128 2PX -0.00007 0.00019 0.00008 -0.00008 -0.00004 129 2PY -0.00031 0.00080 0.00000 0.00003 -0.00003 130 2PZ 0.00007 -0.00012 -0.00006 0.00006 0.00002 131 3S -0.00475 0.01217 0.00167 0.00069 0.00466 132 3PX -0.00023 0.00033 -0.00058 0.00050 0.00092 133 3PY -0.00005 0.00037 -0.00011 -0.00053 0.00056 134 3PZ 0.00006 -0.00013 0.00044 -0.00018 -0.00017 135 4XX 0.00291 -0.00768 -0.00017 -0.00020 -0.00038 136 4YY 0.00288 -0.00778 -0.00050 -0.00007 -0.00044 137 4ZZ 0.00291 -0.00768 -0.00007 -0.00015 -0.00042 138 4XY -0.00001 0.00001 0.00018 -0.00006 -0.00013 139 4XZ 0.00000 0.00005 0.00018 0.00029 0.00034 140 4YZ 0.00000 -0.00001 -0.00016 0.00007 0.00012 141 19 O 1S 0.92958 0.34836 -0.00008 -0.00005 0.00016 142 2S 0.02405 0.00909 -0.00007 -0.00002 0.00050 143 2PX 0.00019 0.00007 0.00008 -0.00008 0.00004 144 2PY -0.00081 -0.00029 0.00000 -0.00003 -0.00003 145 2PZ -0.00014 -0.00003 -0.00006 0.00006 -0.00002 146 3S 0.01229 0.00442 0.00167 0.00070 -0.00466 147 3PX 0.00040 0.00004 -0.00058 0.00050 -0.00092 148 3PY -0.00031 -0.00021 0.00011 0.00052 0.00056 149 3PZ -0.00014 -0.00004 0.00044 -0.00018 0.00017 150 4XX -0.00770 -0.00286 -0.00017 -0.00020 0.00037 151 4YY -0.00776 -0.00294 -0.00050 -0.00007 0.00044 152 4ZZ -0.00770 -0.00285 -0.00007 -0.00015 0.00042 153 4XY -0.00002 0.00000 -0.00018 0.00006 -0.00013 154 4XZ 0.00003 0.00004 0.00018 0.00029 -0.00034 155 4YZ 0.00001 0.00000 0.00016 -0.00007 0.00012 156 20 C 1S 0.00001 0.00000 -0.00014 0.70314 -0.70140 157 2S 0.00021 0.00016 -0.00042 0.03476 -0.03587 158 2PX -0.00025 -0.00005 -0.00001 -0.00033 0.00027 159 2PY 0.00013 0.00007 0.00013 0.00018 0.00017 160 2PZ 0.00018 0.00005 0.00001 0.00059 -0.00072 161 3S -0.00207 -0.00061 0.00097 -0.00798 0.02200 162 3PX 0.00105 -0.00001 -0.00065 -0.00011 -0.00052 163 3PY -0.00067 -0.00026 -0.00051 -0.00065 -0.00572 164 3PZ -0.00090 0.00005 0.00075 -0.00113 0.00434 165 4XX 0.00014 0.00002 0.00006 -0.00637 0.00606 166 4YY 0.00012 -0.00006 -0.00004 -0.00639 0.00571 167 4ZZ 0.00007 0.00000 -0.00005 -0.00632 0.00595 168 4XY -0.00008 -0.00005 0.00004 -0.00008 -0.00006 169 4XZ -0.00009 -0.00001 -0.00016 -0.00016 0.00012 170 4YZ 0.00006 0.00005 0.00000 -0.00011 0.00002 171 21 H 1S 0.00009 0.00009 0.00006 -0.00022 0.00016 172 2S 0.00004 0.00011 0.00033 0.00145 -0.00017 173 22 C 1S -0.00001 0.00001 -0.00014 0.70103 0.70351 174 2S -0.00002 0.00027 -0.00042 0.03465 0.03598 175 2PX 0.00013 -0.00022 -0.00001 -0.00033 -0.00027 176 2PY 0.00004 -0.00014 -0.00013 -0.00018 0.00017 177 2PZ -0.00008 0.00017 0.00001 0.00059 0.00072 178 3S 0.00090 -0.00196 0.00097 -0.00791 -0.02202 179 3PX -0.00070 0.00079 -0.00065 -0.00011 0.00052 180 3PY -0.00024 0.00067 0.00051 0.00067 -0.00572 181 3PZ 0.00063 -0.00065 0.00076 -0.00112 -0.00434 182 4XX -0.00008 0.00012 0.00006 -0.00635 -0.00608 183 4YY -0.00012 0.00006 -0.00004 -0.00637 -0.00572 184 4ZZ -0.00005 0.00005 -0.00005 -0.00630 -0.00597 185 4XY -0.00001 0.00009 -0.00004 0.00008 -0.00006 186 4XZ 0.00005 -0.00008 -0.00016 -0.00016 -0.00012 187 4YZ 0.00000 -0.00008 0.00000 0.00011 0.00002 188 23 H 1S 0.00001 0.00013 0.00006 -0.00022 -0.00016 189 2S 0.00006 0.00010 0.00033 0.00145 0.00018 6 7 8 9 10 O O O O O Eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18032 -10.16680 1 1 C 1S 0.74642 0.65503 -0.01129 -0.01173 -0.00947 2 2S 0.03930 0.03287 -0.00071 -0.00064 -0.00062 3 2PX -0.00032 -0.00012 0.00003 -0.00002 -0.00020 4 2PY -0.00063 -0.00012 0.00005 0.00000 0.00008 5 2PZ 0.00001 -0.00005 -0.00012 0.00008 0.00009 6 3S -0.02643 -0.01174 0.00278 0.00407 0.00218 7 3PX -0.00015 0.00047 -0.00066 -0.00055 0.00101 8 3PY 0.00826 0.00086 -0.00033 -0.00101 -0.00053 9 3PZ -0.00005 0.00011 0.00167 0.00188 -0.00075 10 4XX -0.00631 -0.00599 -0.00004 0.00003 -0.00004 11 4YY -0.00614 -0.00578 0.00005 -0.00001 0.00009 12 4ZZ -0.00630 -0.00591 -0.00016 -0.00015 -0.00002 13 4XY -0.00009 -0.00011 -0.00003 -0.00007 0.00003 14 4XZ -0.00006 -0.00017 0.00004 0.00002 0.00008 15 4YZ -0.00001 0.00001 0.00005 0.00003 -0.00003 16 2 H 1S -0.00016 -0.00007 -0.00011 -0.00006 -0.00003 17 2S 0.00010 0.00168 -0.00005 -0.00007 0.00013 18 3 C 1S 0.00969 0.00871 -0.00049 -0.00043 0.69630 19 2S -0.00006 0.00009 -0.00021 -0.00023 0.03465 20 2PX -0.00003 0.00011 0.00005 0.00008 -0.00028 21 2PY -0.00014 -0.00005 0.00007 -0.00004 0.00017 22 2PZ -0.00011 -0.00015 -0.00010 -0.00007 0.00002 23 3S 0.01262 0.00254 0.00060 0.00050 -0.00759 24 3PX -0.00499 -0.00096 -0.00034 -0.00054 0.00099 25 3PY -0.00130 0.00050 0.00005 0.00009 -0.00067 26 3PZ 0.00502 0.00082 0.00031 0.00032 -0.00044 27 4XX -0.00019 -0.00018 -0.00008 -0.00005 -0.00663 28 4YY -0.00026 -0.00015 -0.00002 -0.00004 -0.00668 29 4ZZ -0.00022 -0.00021 -0.00003 -0.00003 -0.00656 30 4XY 0.00010 0.00013 -0.00007 -0.00003 0.00001 31 4XZ 0.00002 0.00002 -0.00005 -0.00004 -0.00012 32 4YZ -0.00011 -0.00010 0.00000 -0.00005 -0.00002 33 4 C 1S -0.00848 0.00990 -0.00051 0.00040 0.70737 34 2S 0.00007 0.00008 -0.00022 0.00021 0.03521 35 2PX 0.00004 0.00010 0.00005 -0.00008 -0.00029 36 2PY -0.00013 0.00007 -0.00007 -0.00004 -0.00016 37 2PZ 0.00009 -0.00016 -0.00010 0.00006 0.00002 38 3S -0.01218 0.00416 0.00063 -0.00047 -0.00788 39 3PX 0.00482 -0.00160 -0.00037 0.00052 0.00104 40 3PY -0.00136 -0.00033 -0.00005 0.00009 0.00060 41 3PZ -0.00487 0.00146 0.00033 -0.00031 -0.00047 42 4XX 0.00017 -0.00020 -0.00008 0.00005 -0.00673 43 4YY 0.00023 -0.00018 -0.00002 0.00004 -0.00678 44 4ZZ 0.00019 -0.00024 -0.00003 0.00003 -0.00666 45 4XY 0.00009 -0.00014 0.00007 -0.00003 -0.00001 46 4XZ -0.00002 0.00002 -0.00005 0.00004 -0.00012 47 4YZ -0.00010 0.00011 0.00000 -0.00005 0.00002 48 5 C 1S -0.65543 0.74607 -0.01188 0.01117 -0.00962 49 2S -0.03472 0.03767 -0.00074 0.00061 -0.00063 50 2PX 0.00030 -0.00016 0.00003 0.00002 -0.00020 51 2PY -0.00061 0.00020 -0.00005 0.00000 -0.00008 52 2PZ -0.00002 -0.00005 -0.00012 -0.00009 0.00009 53 3S 0.02469 -0.01506 0.00298 -0.00392 0.00225 54 3PX 0.00021 0.00045 -0.00069 0.00052 0.00103 55 3PY 0.00808 -0.00192 0.00038 -0.00099 0.00056 56 3PZ 0.00007 0.00010 0.00176 -0.00179 -0.00075 57 4XX 0.00548 -0.00675 -0.00004 -0.00003 -0.00004 58 4YY 0.00534 -0.00652 0.00005 0.00001 0.00009 59 4ZZ 0.00549 -0.00667 -0.00017 0.00014 -0.00002 60 4XY -0.00007 0.00012 0.00004 -0.00007 -0.00003 61 4XZ 0.00004 -0.00018 0.00004 -0.00002 0.00008 62 4YZ -0.00001 -0.00001 -0.00005 0.00003 0.00003 63 6 H 1S 0.00015 -0.00009 -0.00012 0.00006 -0.00003 64 2S 0.00012 0.00168 -0.00005 0.00007 0.00013 65 7 C 1S 0.01199 0.01066 0.68427 0.71958 0.00027 66 2S 0.00015 0.00034 0.03439 0.03691 -0.00017 67 2PX -0.00007 -0.00002 -0.00002 -0.00002 -0.00012 68 2PY -0.00008 0.00001 0.00002 -0.00006 0.00005 69 2PZ -0.00028 0.00006 -0.00015 -0.00020 0.00004 70 3S 0.00943 0.00247 -0.01016 -0.02030 0.00043 71 3PX 0.00221 0.00020 0.00006 0.00002 0.00041 72 3PY -0.00069 0.00045 -0.00124 0.00279 0.00000 73 3PZ -0.00370 -0.00118 0.00085 0.00202 -0.00025 74 4XX -0.00018 -0.00022 -0.00613 -0.00618 -0.00008 75 4YY -0.00021 -0.00022 -0.00648 -0.00611 -0.00005 76 4ZZ -0.00018 -0.00029 -0.00621 -0.00627 0.00000 77 4XY -0.00006 -0.00004 0.00001 0.00000 0.00000 78 4XZ 0.00005 0.00005 0.00002 0.00004 -0.00004 79 4YZ 0.00017 0.00016 0.00005 -0.00005 -0.00001 80 8 H 1S -0.00020 -0.00010 -0.00009 0.00033 0.00000 81 2S 0.00062 0.00005 0.00211 0.00212 0.00033 82 9 H 1S -0.00042 -0.00009 -0.00009 0.00020 -0.00005 83 2S -0.00014 0.00014 0.00168 0.00176 -0.00016 84 10 C 1S -0.01052 0.01214 0.71934 -0.68453 0.00027 85 2S -0.00011 0.00036 0.03619 -0.03515 -0.00017 86 2PX 0.00007 -0.00003 -0.00002 0.00002 -0.00012 87 2PY -0.00008 0.00000 -0.00001 -0.00006 -0.00005 88 2PZ 0.00028 0.00002 -0.00016 0.00020 0.00004 89 3S -0.00903 0.00367 -0.01116 0.01977 0.00043 90 3PX -0.00216 0.00049 0.00006 -0.00001 0.00041 91 3PY -0.00074 -0.00036 0.00110 0.00285 0.00000 92 3PZ 0.00351 -0.00165 0.00095 -0.00198 -0.00025 93 4XX 0.00015 -0.00024 -0.00643 0.00586 -0.00008 94 4YY 0.00018 -0.00025 -0.00678 0.00578 -0.00005 95 4ZZ 0.00014 -0.00031 -0.00651 0.00595 0.00000 96 4XY -0.00006 0.00005 -0.00001 0.00000 0.00000 97 4XZ -0.00004 0.00006 0.00002 -0.00004 -0.00004 98 4YZ 0.00015 -0.00018 -0.00005 -0.00006 0.00001 99 11 H 1S 0.00019 -0.00012 -0.00007 -0.00033 0.00001 100 2S -0.00061 0.00013 0.00221 -0.00201 0.00034 101 12 H 1S 0.00040 -0.00014 -0.00008 -0.00021 -0.00005 102 2S 0.00015 0.00012 0.00177 -0.00167 -0.00016 103 13 H 1S 0.00009 -0.00009 0.00001 0.00001 -0.00032 104 2S 0.00142 0.00027 0.00022 0.00023 0.00132 105 14 H 1S -0.00010 -0.00008 0.00001 -0.00001 -0.00033 106 2S -0.00138 0.00045 0.00023 -0.00022 0.00132 107 15 C 1S 0.00000 0.00002 -0.00001 0.00000 -0.00001 108 2S 0.00001 0.00020 -0.00010 0.00000 -0.00007 109 2PX 0.00001 0.00013 -0.00007 0.00000 0.00001 110 2PY 0.00014 -0.00001 0.00000 -0.00001 0.00000 111 2PZ 0.00000 0.00006 -0.00011 0.00000 0.00005 112 3S -0.00006 -0.00090 0.00121 0.00003 0.00029 113 3PX -0.00005 -0.00077 0.00060 0.00001 -0.00004 114 3PY -0.00035 0.00002 0.00001 -0.00028 0.00000 115 3PZ -0.00003 -0.00040 0.00045 0.00001 -0.00013 116 4XX 0.00001 0.00008 -0.00010 0.00000 -0.00002 117 4YY 0.00000 0.00005 0.00001 0.00000 0.00000 118 4ZZ 0.00001 0.00008 -0.00004 0.00000 -0.00004 119 4XY 0.00004 0.00000 0.00000 -0.00005 0.00000 120 4XZ 0.00000 0.00003 -0.00002 0.00000 0.00000 121 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 -0.00005 0.00000 0.00000 -0.00003 123 2S -0.00002 -0.00032 0.00024 0.00001 -0.00009 124 17 H 1S 0.00001 0.00013 -0.00006 0.00000 0.00002 125 2S 0.00003 0.00039 -0.00089 -0.00002 -0.00002 126 18 O 1S -0.00011 0.00004 0.00005 0.00001 -0.00004 127 2S -0.00056 0.00020 0.00023 0.00001 -0.00018 128 2PX -0.00004 0.00001 -0.00001 0.00005 0.00000 129 2PY -0.00002 0.00001 0.00001 0.00005 -0.00001 130 2PZ -0.00001 -0.00004 0.00001 0.00002 0.00003 131 3S 0.00377 -0.00123 -0.00130 0.00063 0.00095 132 3PX 0.00151 -0.00056 -0.00013 0.00029 0.00025 133 3PY 0.00060 -0.00006 -0.00040 0.00005 0.00015 134 3PZ -0.00038 0.00039 -0.00016 -0.00023 -0.00030 135 4XX -0.00012 0.00006 0.00015 0.00009 -0.00008 136 4YY -0.00031 0.00010 0.00006 0.00005 -0.00010 137 4ZZ -0.00035 0.00016 0.00014 0.00006 -0.00008 138 4XY 0.00009 -0.00003 -0.00003 0.00002 0.00004 139 4XZ -0.00004 0.00004 0.00001 0.00001 -0.00005 140 4YZ 0.00000 -0.00001 -0.00001 -0.00005 -0.00004 141 19 O 1S 0.00012 0.00003 0.00005 -0.00001 -0.00004 142 2S 0.00058 0.00013 0.00023 0.00000 -0.00017 143 2PX 0.00004 0.00001 -0.00001 -0.00006 0.00000 144 2PY -0.00002 -0.00001 -0.00001 0.00005 0.00001 145 2PZ 0.00001 -0.00004 0.00002 -0.00002 0.00003 146 3S -0.00390 -0.00073 -0.00127 -0.00070 0.00091 147 3PX -0.00157 -0.00036 -0.00011 -0.00029 0.00024 148 3PY 0.00061 -0.00002 0.00039 0.00007 -0.00015 149 3PZ 0.00042 0.00034 -0.00017 0.00022 -0.00030 150 4XX 0.00013 0.00004 0.00015 -0.00008 -0.00008 151 4YY 0.00032 0.00006 0.00006 -0.00005 -0.00010 152 4ZZ 0.00037 0.00011 0.00014 -0.00005 -0.00008 153 4XY 0.00009 0.00001 0.00002 0.00002 -0.00004 154 4XZ 0.00004 0.00003 0.00001 -0.00001 -0.00005 155 4YZ 0.00000 0.00001 0.00001 -0.00005 0.00004 156 20 C 1S -0.00030 -0.00015 0.00002 -0.00002 0.00000 157 2S -0.00163 -0.00056 -0.00011 -0.00038 -0.00015 158 2PX -0.00007 -0.00001 -0.00002 -0.00001 -0.00016 159 2PY -0.00008 0.00009 0.00014 -0.00001 0.00000 160 2PZ -0.00006 -0.00001 -0.00015 -0.00022 0.00000 161 3S 0.01168 0.00221 0.00002 0.00318 0.00019 162 3PX 0.00065 0.00044 -0.00027 -0.00094 0.00095 163 3PY -0.00238 0.00081 -0.00046 -0.00203 -0.00012 164 3PZ 0.00469 0.00065 0.00065 0.00205 -0.00032 165 4XX 0.00001 -0.00001 -0.00013 -0.00014 -0.00010 166 4YY -0.00024 -0.00014 -0.00009 -0.00007 -0.00008 167 4ZZ -0.00021 -0.00012 -0.00007 -0.00012 -0.00017 168 4XY -0.00001 0.00006 -0.00002 -0.00004 0.00006 169 4XZ 0.00006 0.00008 -0.00004 -0.00007 0.00008 170 4YZ -0.00001 0.00007 0.00005 -0.00004 -0.00006 171 21 H 1S -0.00020 -0.00012 0.00007 0.00013 -0.00013 172 2S 0.00078 -0.00030 0.00054 0.00115 -0.00007 173 22 C 1S 0.00027 -0.00019 0.00002 0.00002 0.00000 174 2S 0.00154 -0.00076 -0.00013 0.00037 -0.00015 175 2PX 0.00007 -0.00002 -0.00002 0.00001 -0.00017 176 2PY -0.00010 -0.00008 -0.00014 -0.00001 0.00000 177 2PZ 0.00006 -0.00001 -0.00016 0.00022 0.00000 178 3S -0.01130 0.00370 0.00018 -0.00317 0.00018 179 3PX -0.00059 0.00052 -0.00032 0.00093 0.00098 180 3PY -0.00246 -0.00050 0.00056 -0.00200 0.00012 181 3PZ -0.00457 0.00126 0.00076 -0.00201 -0.00035 182 4XX -0.00001 -0.00001 -0.00013 0.00013 -0.00010 183 4YY 0.00022 -0.00017 -0.00009 0.00006 -0.00008 184 4ZZ 0.00019 -0.00015 -0.00008 0.00012 -0.00017 185 4XY -0.00002 -0.00006 0.00002 -0.00004 -0.00006 186 4XZ -0.00005 0.00009 -0.00004 0.00007 0.00008 187 4YZ -0.00002 -0.00007 -0.00004 -0.00004 0.00006 188 23 H 1S 0.00018 -0.00015 0.00008 -0.00013 -0.00014 189 2S -0.00081 -0.00020 0.00060 -0.00112 -0.00007 11 12 13 14 15 O O O O O Eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 1 1 C 1S -0.00944 -0.00350 -0.00426 -0.09169 0.01453 2 2S -0.00058 0.00424 0.00165 0.16957 -0.02949 3 2PX -0.00008 -0.00314 -0.00322 0.02090 -0.01383 4 2PY 0.00010 -0.00118 0.00050 -0.04684 0.00905 5 2PZ -0.00001 -0.00056 -0.00104 0.00241 -0.02528 6 3S 0.00475 0.01164 0.03319 0.13678 -0.01344 7 3PX 0.00110 -0.00011 -0.00449 0.00039 -0.00067 8 3PY -0.00195 -0.00451 -0.01660 -0.01694 -0.00261 9 3PZ -0.00047 -0.00172 0.00139 -0.00205 -0.01021 10 4XX -0.00011 0.00051 0.00054 -0.00526 0.00218 11 4YY -0.00007 -0.00036 -0.00088 0.00068 -0.00030 12 4ZZ -0.00004 -0.00025 -0.00075 -0.00070 -0.00124 13 4XY 0.00005 0.00014 0.00021 -0.00331 0.00109 14 4XZ 0.00015 0.00009 0.00002 -0.00540 0.00269 15 4YZ -0.00007 0.00015 0.00006 -0.00056 0.00223 16 2 H 1S 0.00003 0.00106 0.00181 0.03709 -0.00419 17 2S 0.00028 0.00227 0.00533 0.00647 0.00057 18 3 C 1S 0.70767 -0.00094 -0.00031 -0.09186 0.01254 19 2S 0.03602 0.00376 0.00364 0.17474 -0.02303 20 2PX -0.00032 -0.00151 -0.00100 -0.04116 -0.00125 21 2PY -0.00021 -0.00057 0.00087 -0.02795 0.00391 22 2PZ 0.00010 0.00031 0.00015 0.03303 -0.01096 23 3S -0.01824 -0.00650 -0.02762 0.10353 -0.02379 24 3PX 0.00295 0.00401 0.01210 -0.00025 0.00241 25 3PY 0.00389 -0.00009 0.00996 -0.00207 -0.00032 26 3PZ -0.00213 -0.00168 -0.00751 -0.00223 -0.00390 27 4XX -0.00647 0.00008 0.00000 -0.00361 0.00147 28 4YY -0.00617 0.00030 0.00002 0.00259 -0.00034 29 4ZZ -0.00639 0.00036 0.00036 -0.00367 0.00009 30 4XY -0.00012 0.00007 -0.00025 -0.00007 0.00029 31 4XZ -0.00014 0.00004 0.00016 -0.00696 0.00165 32 4YZ 0.00002 -0.00002 0.00007 -0.00033 0.00009 33 4 C 1S -0.69660 -0.00094 0.00031 -0.09186 0.01256 34 2S -0.03547 0.00375 -0.00364 0.17474 -0.02308 35 2PX 0.00031 -0.00151 0.00100 -0.04116 -0.00123 36 2PY -0.00021 0.00057 0.00087 0.02796 -0.00389 37 2PZ -0.00010 0.00031 -0.00015 0.03302 -0.01098 38 3S 0.01812 -0.00649 0.02763 0.10354 -0.02380 39 3PX -0.00293 0.00401 -0.01211 -0.00026 0.00240 40 3PY 0.00390 0.00010 0.00996 0.00207 0.00033 41 3PZ 0.00212 -0.00168 0.00751 -0.00223 -0.00389 42 4XX 0.00637 0.00008 0.00000 -0.00361 0.00147 43 4YY 0.00607 0.00030 -0.00002 0.00259 -0.00034 44 4ZZ 0.00629 0.00036 -0.00036 -0.00367 0.00009 45 4XY -0.00012 -0.00007 -0.00025 0.00007 -0.00030 46 4XZ 0.00014 0.00004 -0.00016 -0.00696 0.00166 47 4YZ 0.00002 0.00002 0.00006 0.00032 -0.00009 48 5 C 1S 0.00930 -0.00350 0.00426 -0.09169 0.01459 49 2S 0.00057 0.00424 -0.00164 0.16956 -0.02960 50 2PX 0.00008 -0.00314 0.00322 0.02091 -0.01383 51 2PY 0.00010 0.00118 0.00050 0.04684 -0.00906 52 2PZ 0.00001 -0.00056 0.00104 0.00240 -0.02527 53 3S -0.00471 0.01162 -0.03319 0.13676 -0.01355 54 3PX -0.00109 -0.00011 0.00449 0.00040 -0.00067 55 3PY -0.00194 0.00450 -0.01660 0.01694 0.00261 56 3PZ 0.00046 -0.00172 -0.00138 -0.00205 -0.01021 57 4XX 0.00011 0.00051 -0.00054 -0.00526 0.00218 58 4YY 0.00007 -0.00036 0.00088 0.00069 -0.00030 59 4ZZ 0.00004 -0.00025 0.00075 -0.00070 -0.00123 60 4XY 0.00005 -0.00014 0.00021 0.00331 -0.00109 61 4XZ -0.00015 0.00009 -0.00002 -0.00540 0.00269 62 4YZ -0.00007 -0.00015 0.00006 0.00055 -0.00223 63 6 H 1S -0.00003 0.00106 -0.00181 0.03709 -0.00422 64 2S -0.00028 0.00227 -0.00533 0.00647 0.00056 65 7 C 1S 0.00019 -0.00262 -0.00166 -0.08043 0.04375 66 2S -0.00016 0.00430 0.00399 0.15083 -0.08327 67 2PX -0.00008 -0.00180 -0.00197 0.01352 -0.00535 68 2PY -0.00003 -0.00008 0.00141 -0.02006 0.01407 69 2PZ 0.00010 -0.00186 -0.00111 -0.03658 -0.00101 70 3S -0.00025 0.00025 -0.01383 0.11041 -0.06578 71 3PX 0.00032 -0.00147 -0.00125 0.00188 -0.00029 72 3PY -0.00007 -0.00127 0.00157 -0.00200 0.00515 73 3PZ 0.00000 -0.00045 0.00518 -0.00120 0.00014 74 4XX -0.00006 0.00026 0.00055 -0.00240 0.00063 75 4YY -0.00005 -0.00003 -0.00028 0.00156 -0.00108 76 4ZZ -0.00002 -0.00007 -0.00005 0.00117 0.00160 77 4XY -0.00005 0.00007 -0.00005 0.00020 0.00007 78 4XZ -0.00001 0.00046 0.00060 -0.00197 0.00056 79 4YZ 0.00002 -0.00010 -0.00019 -0.00017 -0.00037 80 8 H 1S 0.00001 0.00300 0.00378 0.03507 -0.02463 81 2S 0.00032 0.00219 0.00232 0.00090 -0.00815 82 9 H 1S -0.00005 0.00063 0.00069 0.03682 -0.02608 83 2S -0.00008 0.00090 0.00012 0.00252 -0.00631 84 10 C 1S -0.00019 -0.00262 0.00165 -0.08043 0.04378 85 2S 0.00015 0.00429 -0.00398 0.15083 -0.08332 86 2PX 0.00008 -0.00180 0.00197 0.01352 -0.00536 87 2PY -0.00004 0.00008 0.00141 0.02005 -0.01404 88 2PZ -0.00010 -0.00186 0.00111 -0.03658 -0.00099 89 3S 0.00026 0.00027 0.01382 0.11041 -0.06582 90 3PX -0.00032 -0.00147 0.00125 0.00188 -0.00030 91 3PY -0.00007 0.00128 0.00157 0.00200 -0.00515 92 3PZ 0.00000 -0.00046 -0.00518 -0.00120 0.00015 93 4XX 0.00006 0.00026 -0.00055 -0.00240 0.00063 94 4YY 0.00005 -0.00003 0.00028 0.00156 -0.00107 95 4ZZ 0.00002 -0.00007 0.00005 0.00117 0.00159 96 4XY -0.00005 -0.00007 -0.00005 -0.00020 -0.00007 97 4XZ 0.00001 0.00046 -0.00060 -0.00197 0.00056 98 4YZ 0.00002 0.00010 -0.00019 0.00017 0.00037 99 11 H 1S -0.00001 0.00299 -0.00377 0.03507 -0.02465 100 2S -0.00032 0.00219 -0.00232 0.00090 -0.00816 101 12 H 1S 0.00005 0.00063 -0.00069 0.03682 -0.02610 102 2S 0.00008 0.00090 -0.00012 0.00252 -0.00632 103 13 H 1S -0.00029 0.00033 0.00007 0.03484 -0.00494 104 2S 0.00051 -0.00067 -0.00394 0.00121 -0.00115 105 14 H 1S 0.00029 0.00033 -0.00007 0.03484 -0.00496 106 2S -0.00049 -0.00067 0.00394 0.00122 -0.00115 107 15 C 1S 0.00000 -0.08050 0.00000 0.02322 0.11250 108 2S 0.00000 0.15611 0.00001 -0.04842 -0.23458 109 2PX 0.00000 0.06236 0.00000 -0.00426 0.00531 110 2PY -0.00003 0.00001 0.11948 0.00000 0.00000 111 2PZ 0.00000 -0.05128 0.00001 0.00827 -0.00690 112 3S 0.00000 0.03112 0.00000 -0.02838 -0.17371 113 3PX 0.00000 -0.00954 0.00000 0.00530 0.00681 114 3PY 0.00008 0.00000 0.00752 0.00000 0.00000 115 3PZ 0.00000 0.01049 0.00000 -0.00040 -0.00799 116 4XX 0.00000 0.00017 0.00000 0.00117 0.00444 117 4YY 0.00000 0.00686 0.00000 -0.00156 -0.00231 118 4ZZ 0.00000 -0.00289 0.00000 0.00066 0.00314 119 4XY 0.00001 0.00000 0.01776 0.00000 0.00000 120 4XZ 0.00000 -0.00824 0.00000 0.00028 -0.00418 121 4YZ 0.00001 0.00000 -0.01493 0.00000 0.00000 122 16 H 1S 0.00000 0.02579 0.00000 -0.01291 -0.07330 123 2S 0.00000 0.00165 0.00000 -0.00023 -0.01638 124 17 H 1S 0.00000 0.02613 0.00000 -0.01071 -0.07570 125 2S 0.00000 -0.00122 0.00000 0.00167 -0.01750 126 18 O 1S 0.00006 -0.13159 0.15241 0.01287 0.01406 127 2S 0.00031 0.28408 -0.33374 -0.02906 -0.03273 128 2PX 0.00001 0.01986 -0.02769 0.02472 0.11592 129 2PY 0.00000 0.08319 -0.05808 -0.01105 -0.03206 130 2PZ -0.00003 -0.01130 0.01733 -0.01197 -0.09708 131 3S -0.00198 0.29421 -0.36335 -0.03430 -0.03845 132 3PX -0.00050 0.00848 -0.02302 0.01116 0.05256 133 3PY -0.00025 0.05299 -0.03746 -0.00640 -0.01447 134 3PZ 0.00043 -0.00417 0.01272 -0.00535 -0.04514 135 4XX 0.00013 -0.00151 -0.00004 0.00164 0.00327 136 4YY 0.00019 0.00678 0.00067 -0.00146 -0.00536 137 4ZZ 0.00016 -0.00501 0.00427 0.00067 0.00154 138 4XY -0.00004 -0.00029 -0.00146 0.00251 0.01100 139 4XZ 0.00004 -0.00753 0.00809 -0.00020 -0.00381 140 4YZ 0.00004 0.00116 0.00026 -0.00148 -0.00925 141 19 O 1S -0.00007 -0.13159 -0.15242 0.01287 0.01406 142 2S -0.00031 0.28407 0.33375 -0.02907 -0.03273 143 2PX -0.00001 0.01985 0.02768 0.02473 0.11593 144 2PY 0.00000 -0.08318 -0.05808 0.01106 0.03209 145 2PZ 0.00003 -0.01131 -0.01734 -0.01197 -0.09708 146 3S 0.00199 0.29420 0.36337 -0.03431 -0.03845 147 3PX 0.00050 0.00848 0.02301 0.01116 0.05256 148 3PY -0.00025 -0.05299 -0.03746 0.00640 0.01448 149 3PZ -0.00044 -0.00418 -0.01273 -0.00534 -0.04514 150 4XX -0.00013 -0.00151 0.00004 0.00164 0.00327 151 4YY -0.00019 0.00678 -0.00067 -0.00146 -0.00536 152 4ZZ -0.00016 -0.00501 -0.00427 0.00067 0.00154 153 4XY -0.00004 0.00029 -0.00145 -0.00251 -0.01100 154 4XZ -0.00004 -0.00753 -0.00810 -0.00020 -0.00382 155 4YZ 0.00004 -0.00116 0.00026 0.00148 0.00925 156 20 C 1S 0.00000 -0.05638 -0.04369 -0.03257 -0.11999 157 2S -0.00003 0.10538 0.08736 0.06491 0.24086 158 2PX -0.00010 -0.05779 -0.05828 0.02173 -0.01748 159 2PY -0.00004 -0.00890 0.04386 -0.01703 -0.06509 160 2PZ 0.00004 0.04226 0.04280 0.00301 -0.01072 161 3S -0.00079 0.03628 -0.01261 0.04238 0.17438 162 3PX 0.00206 0.00345 0.01781 0.00482 0.00342 163 3PY 0.00038 -0.00020 0.01933 -0.00200 -0.00946 164 3PZ -0.00157 -0.00402 -0.02696 -0.00040 -0.00459 165 4XX -0.00007 0.00366 0.00623 -0.00185 -0.00940 166 4YY -0.00008 -0.00088 -0.00787 0.00172 0.00679 167 4ZZ -0.00009 -0.00108 0.00159 -0.00137 -0.00773 168 4XY -0.00003 -0.00214 -0.00593 0.00016 -0.00009 169 4XZ 0.00008 -0.01064 -0.01091 0.00114 -0.00434 170 4YZ -0.00006 0.00089 0.00346 -0.00118 -0.00229 171 21 H 1S -0.00029 0.01383 0.01630 0.01893 0.06703 172 2S -0.00044 -0.00291 -0.00852 0.00229 0.01229 173 22 C 1S 0.00000 -0.05638 0.04370 -0.03256 -0.11998 174 2S 0.00002 0.10539 -0.08737 0.06490 0.24084 175 2PX 0.00010 -0.05781 0.05829 0.02172 -0.01750 176 2PY -0.00004 0.00889 0.04388 0.01703 0.06510 177 2PZ -0.00004 0.04226 -0.04279 0.00301 -0.01073 178 3S 0.00079 0.03627 0.01261 0.04237 0.17436 179 3PX -0.00205 0.00346 -0.01781 0.00482 0.00341 180 3PY 0.00038 0.00019 0.01933 0.00200 0.00946 181 3PZ 0.00156 -0.00402 0.02695 -0.00040 -0.00459 182 4XX 0.00007 0.00367 -0.00623 -0.00185 -0.00940 183 4YY 0.00007 -0.00089 0.00787 0.00172 0.00678 184 4ZZ 0.00009 -0.00108 -0.00158 -0.00137 -0.00773 185 4XY -0.00003 0.00214 -0.00594 -0.00016 0.00009 186 4XZ -0.00007 -0.01064 0.01091 0.00114 -0.00434 187 4YZ -0.00006 -0.00089 0.00346 0.00118 0.00229 188 23 H 1S 0.00029 0.01383 -0.01631 0.01893 0.06703 189 2S 0.00044 -0.00291 0.00852 0.00229 0.01229 16 17 18 19 20 O O O O O Eigenvalues -- -0.73414 -0.73232 -0.64131 -0.61238 -0.59943 1 1 C 1S -0.00980 -0.12481 0.00025 -0.00393 -0.02241 2 2S 0.01857 0.24124 -0.00210 0.00989 0.04706 3 2PX 0.06174 0.02306 -0.01766 -0.01352 0.09999 4 2PY -0.01230 -0.00565 -0.00235 -0.00337 -0.00837 5 2PZ -0.08876 0.00472 -0.00819 0.08425 -0.12185 6 3S 0.01712 0.21200 0.00885 -0.00262 0.04064 7 3PX 0.00957 0.00307 -0.00012 -0.00270 0.02522 8 3PY -0.00544 -0.00213 -0.00646 0.00280 0.00160 9 3PZ -0.01478 -0.00455 -0.00425 0.03098 -0.02913 10 4XX 0.00199 -0.00648 -0.00089 -0.00321 0.00179 11 4YY 0.00046 -0.00091 0.00012 0.00001 0.00050 12 4ZZ -0.00512 -0.00125 0.00018 0.00349 -0.00580 13 4XY -0.00527 -0.00372 0.00190 0.00117 -0.00390 14 4XZ -0.00203 -0.00604 0.00147 -0.00206 -0.00365 15 4YZ 0.00733 -0.00115 0.00081 -0.00306 0.00469 16 2 H 1S 0.00160 0.07829 -0.00006 -0.00198 0.01145 17 2S 0.00108 0.01823 -0.00144 -0.00373 0.00161 18 3 C 1S -0.10833 -0.06356 0.01845 0.02296 -0.07962 19 2S 0.20933 0.12592 -0.03689 -0.04656 0.16148 20 2PX -0.00765 -0.04513 -0.01551 0.00982 -0.01724 21 2PY -0.05122 0.07643 0.01041 -0.02976 0.10287 22 2PZ -0.00763 0.03705 -0.00038 0.00908 0.00293 23 3S 0.15805 0.07134 -0.03573 -0.02989 0.12916 24 3PX 0.00096 0.00715 -0.00399 -0.00458 0.00749 25 3PY -0.00447 0.01914 0.00066 -0.00733 0.03873 26 3PZ -0.00725 -0.00943 -0.00312 0.00900 -0.01428 27 4XX -0.00626 0.00052 0.00246 -0.00023 -0.00097 28 4YY 0.00475 -0.00628 -0.00128 0.00221 -0.00721 29 4ZZ -0.00666 0.00049 0.00022 0.00123 -0.00090 30 4XY 0.00115 -0.00396 0.00010 0.00053 -0.00047 31 4XZ -0.00510 -0.00718 0.00154 0.00103 -0.00644 32 4YZ -0.00170 0.00275 0.00050 0.00133 -0.00153 33 4 C 1S -0.10853 0.06323 0.01845 -0.02297 0.07957 34 2S 0.20972 -0.12528 -0.03690 0.04659 -0.16138 35 2PX -0.00779 0.04511 -0.01550 -0.00980 0.01730 36 2PY 0.05098 0.07657 -0.01041 -0.02972 0.10298 37 2PZ -0.00754 -0.03711 -0.00037 -0.00909 -0.00303 38 3S 0.15827 -0.07085 -0.03572 0.02992 -0.12907 39 3PX 0.00098 -0.00714 -0.00400 0.00459 -0.00747 40 3PY 0.00441 0.01916 -0.00066 -0.00733 0.03876 41 3PZ -0.00728 0.00941 -0.00312 -0.00900 0.01425 42 4XX -0.00625 -0.00054 0.00246 0.00023 0.00096 43 4YY 0.00473 0.00630 -0.00128 -0.00221 0.00721 44 4ZZ -0.00666 -0.00051 0.00022 -0.00123 0.00090 45 4XY -0.00114 -0.00396 -0.00010 0.00053 -0.00047 46 4XZ -0.00512 0.00717 0.00154 -0.00103 0.00644 47 4YZ 0.00169 0.00275 -0.00050 0.00134 -0.00153 48 5 C 1S -0.01019 0.12477 0.00024 0.00396 0.02249 49 2S 0.01931 -0.24117 -0.00208 -0.00996 -0.04723 50 2PX 0.06181 -0.02288 -0.01766 0.01352 -0.09996 51 2PY 0.01229 -0.00562 0.00235 -0.00336 -0.00826 52 2PZ -0.08874 -0.00498 -0.00814 -0.08424 0.12185 53 3S 0.01777 -0.21194 0.00885 0.00255 -0.04080 54 3PX 0.00958 -0.00304 -0.00012 0.00271 -0.02520 55 3PY 0.00544 -0.00212 0.00645 0.00281 0.00164 56 3PZ -0.01479 0.00450 -0.00423 -0.03098 0.02913 57 4XX 0.00197 0.00649 -0.00089 0.00321 -0.00179 58 4YY 0.00045 0.00091 0.00012 -0.00002 -0.00050 59 4ZZ -0.00512 0.00124 0.00018 -0.00349 0.00581 60 4XY 0.00528 -0.00370 -0.00189 0.00116 -0.00390 61 4XZ -0.00205 0.00603 0.00146 0.00206 0.00365 62 4YZ -0.00733 -0.00117 -0.00081 -0.00307 0.00469 63 6 H 1S 0.00184 -0.07828 -0.00005 0.00192 -0.01155 64 2S 0.00114 -0.01823 -0.00143 0.00371 -0.00165 65 7 C 1S 0.10666 -0.06461 0.00535 -0.06164 0.07783 66 2S -0.20497 0.12538 -0.00943 0.12350 -0.15821 67 2PX 0.00992 0.01512 -0.00849 0.00233 0.01353 68 2PY 0.03907 0.06376 -0.00063 0.06302 -0.08064 69 2PZ -0.01557 -0.04387 -0.00529 0.00713 -0.01416 70 3S -0.18066 0.10346 -0.01193 0.11983 -0.15192 71 3PX 0.00628 0.00645 -0.00451 -0.00357 0.00948 72 3PY 0.00557 0.01884 -0.00049 0.01726 -0.03455 73 3PZ -0.00586 -0.00282 0.00122 0.00608 -0.01482 74 4XX 0.00098 0.00056 0.00007 0.00276 -0.00387 75 4YY -0.00360 -0.00734 0.00001 -0.00692 0.00871 76 4ZZ 0.00475 0.00540 0.00043 0.00010 0.00033 77 4XY 0.00044 0.00129 0.00026 0.00012 0.00128 78 4XZ -0.00197 -0.00239 0.00015 0.00045 -0.00237 79 4YZ -0.00136 -0.00375 0.00025 0.00130 -0.00183 80 8 H 1S -0.06634 0.03946 0.00002 0.05580 -0.07740 81 2S -0.01108 0.00802 -0.00103 0.02331 -0.02483 82 9 H 1S -0.06336 0.04054 -0.00729 0.05720 -0.07085 83 2S -0.01500 0.00575 -0.00294 0.02241 -0.02579 84 10 C 1S 0.10647 0.06493 0.00532 0.06162 -0.07786 85 2S -0.20459 -0.12599 -0.00936 -0.12346 0.15829 86 2PX 0.00997 -0.01509 -0.00849 -0.00235 -0.01353 87 2PY -0.03927 0.06366 0.00059 0.06305 -0.08056 88 2PZ -0.01570 0.04379 -0.00529 -0.00713 0.01429 89 3S -0.18035 -0.10400 -0.01188 -0.11979 0.15199 90 3PX 0.00630 -0.00644 -0.00450 0.00356 -0.00948 91 3PY -0.00563 0.01882 0.00049 0.01727 -0.03453 92 3PZ -0.00587 0.00280 0.00122 -0.00608 0.01486 93 4XX 0.00098 -0.00056 0.00008 -0.00276 0.00388 94 4YY -0.00362 0.00732 0.00001 0.00692 -0.00871 95 4ZZ 0.00476 -0.00539 0.00043 -0.00011 -0.00034 96 4XY -0.00045 0.00129 -0.00026 0.00012 0.00128 97 4XZ -0.00198 0.00239 0.00015 -0.00045 0.00237 98 4YZ 0.00137 -0.00375 -0.00025 0.00130 -0.00183 99 11 H 1S -0.06623 -0.03966 0.00006 -0.05578 0.07744 100 2S -0.01106 -0.00805 -0.00101 -0.02330 0.02485 101 12 H 1S -0.06324 -0.04073 -0.00727 -0.05718 0.07089 102 2S -0.01498 -0.00580 -0.00293 -0.02241 0.02581 103 13 H 1S 0.06191 0.03739 -0.01523 -0.02448 0.08076 104 2S 0.01301 0.00269 -0.00580 -0.00883 0.02762 105 14 H 1S 0.06203 -0.03720 -0.01524 0.02449 -0.08071 106 2S 0.01301 -0.00265 -0.00580 0.00883 -0.02760 107 15 C 1S -0.02685 -0.00007 -0.12593 -0.00002 0.00001 108 2S 0.05684 0.00015 0.26598 0.00004 -0.00002 109 2PX -0.00668 -0.00002 -0.06990 -0.00001 0.00001 110 2PY 0.00004 -0.02597 -0.00004 0.17214 0.11288 111 2PZ -0.00512 0.00000 0.06014 0.00003 0.00000 112 3S 0.04468 0.00012 0.25264 0.00004 -0.00002 113 3PX -0.00815 -0.00002 -0.02260 0.00000 0.00001 114 3PY 0.00001 -0.00373 -0.00001 0.04737 0.03006 115 3PZ 0.00228 0.00001 0.02336 0.00001 0.00000 116 4XX -0.00134 0.00000 0.00087 0.00000 0.00000 117 4YY 0.00051 0.00000 -0.01400 0.00000 0.00000 118 4ZZ -0.00064 0.00000 0.00322 0.00000 0.00000 119 4XY 0.00000 -0.00215 0.00000 0.01230 0.00731 120 4XZ 0.00066 0.00000 0.00706 0.00000 0.00000 121 4YZ 0.00000 0.00243 0.00000 -0.00977 -0.00691 122 16 H 1S 0.02053 0.00005 0.11782 0.00002 -0.00001 123 2S 0.00291 0.00001 0.03885 0.00001 0.00000 124 17 H 1S 0.01387 0.00004 0.11963 0.00002 -0.00001 125 2S -0.00392 0.00000 0.03919 0.00001 0.00000 126 18 O 1S -0.00316 -0.01147 0.07181 0.02433 0.01583 127 2S 0.00734 0.02530 -0.16626 -0.05516 -0.03645 128 2PX -0.03189 -0.02196 -0.07460 0.15275 0.10566 129 2PY 0.00942 0.00935 0.08560 -0.04344 -0.02976 130 2PZ 0.01572 0.00799 0.05882 -0.13468 -0.07522 131 3S 0.01057 0.03708 -0.22638 -0.07954 -0.05566 132 3PX -0.01495 -0.00785 -0.03109 0.07047 0.05029 133 3PY 0.00576 0.00595 0.04600 -0.01969 -0.01493 134 3PZ 0.00551 0.00242 0.02360 -0.06593 -0.03254 135 4XX -0.00089 -0.00152 0.00042 0.00498 0.00281 136 4YY 0.00169 0.00017 0.01012 -0.00238 -0.00211 137 4ZZ -0.00041 -0.00097 0.00092 0.00335 0.00164 138 4XY -0.00276 -0.00075 -0.00226 0.00616 0.00415 139 4XZ -0.00003 0.00001 -0.00083 -0.00479 -0.00176 140 4YZ 0.00154 0.00039 0.00213 -0.00555 -0.00308 141 19 O 1S -0.00320 0.01146 0.07182 -0.02429 -0.01583 142 2S 0.00743 -0.02527 -0.16628 0.05509 0.03645 143 2PX -0.03197 0.02179 -0.07455 -0.15275 -0.10566 144 2PY -0.00946 0.00931 -0.08561 -0.04351 -0.02981 145 2PZ 0.01574 -0.00788 0.05877 0.13471 0.07519 146 3S 0.01069 -0.03704 -0.22641 0.07944 0.05566 147 3PX -0.01498 0.00778 -0.03107 -0.07047 -0.05029 148 3PY -0.00579 0.00592 -0.04601 -0.01972 -0.01495 149 3PZ 0.00551 -0.00238 0.02357 0.06595 0.03252 150 4XX -0.00089 0.00152 0.00042 -0.00498 -0.00281 151 4YY 0.00169 -0.00016 0.01012 0.00239 0.00211 152 4ZZ -0.00041 0.00097 0.00092 -0.00336 -0.00164 153 4XY 0.00277 -0.00073 0.00226 0.00615 0.00414 154 4XZ -0.00003 -0.00001 -0.00083 0.00480 0.00176 155 4YZ -0.00154 0.00038 -0.00212 -0.00555 -0.00308 156 20 C 1S 0.01752 -0.01768 -0.07099 0.08777 0.04651 157 2S -0.03523 0.03176 0.14495 -0.18000 -0.09463 158 2PX 0.01041 0.01877 0.08178 0.01564 0.01862 159 2PY 0.00941 0.02201 -0.15167 -0.12187 -0.06473 160 2PZ -0.00823 0.00126 -0.07424 0.02497 0.00338 161 3S -0.02803 0.04784 0.13025 -0.17896 -0.10396 162 3PX 0.00187 0.00589 0.02271 -0.00682 0.00827 163 3PY 0.00062 -0.00305 -0.02756 -0.02450 -0.01024 164 3PZ -0.00292 0.00723 -0.01787 0.01057 -0.00468 165 4XX 0.00251 -0.00037 -0.01324 0.00265 0.00280 166 4YY -0.00094 -0.00134 0.00729 0.00485 0.00264 167 4ZZ -0.00002 -0.00034 -0.00580 0.00085 -0.00058 168 4XY 0.00031 0.00169 0.00771 0.00232 0.00250 169 4XZ 0.00044 0.00095 0.00631 0.00620 0.00366 170 4YZ 0.00013 -0.00053 -0.00705 0.00513 0.00148 171 21 H 1S -0.00558 0.02082 0.04666 -0.11444 -0.05446 172 2S 0.00011 0.00904 0.01221 -0.04886 -0.02454 173 22 C 1S 0.01747 0.01778 -0.07096 -0.08780 -0.04652 174 2S -0.03513 -0.03197 0.14489 0.18006 0.09465 175 2PX 0.01047 -0.01870 0.08178 -0.01561 -0.01866 176 2PY -0.00948 0.02194 0.15172 -0.12178 -0.06468 177 2PZ -0.00822 -0.00129 -0.07423 -0.02501 -0.00341 178 3S -0.02786 -0.04800 0.13021 0.17901 0.10396 179 3PX 0.00189 -0.00588 0.02270 0.00683 -0.00828 180 3PY -0.00061 -0.00306 0.02757 -0.02447 -0.01022 181 3PZ -0.00290 -0.00724 -0.01786 -0.01058 0.00467 182 4XX 0.00251 0.00038 -0.01325 -0.00266 -0.00280 183 4YY -0.00095 0.00133 0.00729 -0.00484 -0.00264 184 4ZZ -0.00002 0.00034 -0.00579 -0.00085 0.00058 185 4XY -0.00031 0.00169 -0.00772 0.00231 0.00250 186 4XZ 0.00044 -0.00095 0.00631 -0.00620 -0.00366 187 4YZ -0.00013 -0.00053 0.00705 0.00513 0.00148 188 23 H 1S -0.00551 -0.02086 0.04663 0.11445 0.05444 189 2S 0.00014 -0.00905 0.01220 0.04886 0.02453 21 22 23 24 25 O O O O O Eigenvalues -- -0.58712 -0.52755 -0.51147 -0.49356 -0.47095 1 1 C 1S -0.10045 0.01557 0.00858 0.01137 0.06067 2 2S 0.20281 -0.03233 -0.01623 -0.02678 -0.12514 3 2PX -0.01256 -0.01486 -0.05206 0.00979 0.07971 4 2PY 0.07702 0.04613 0.04695 -0.19468 -0.12108 5 2PZ -0.00586 -0.01738 -0.02621 0.00099 -0.00930 6 3S 0.19310 -0.03430 -0.02153 -0.02375 -0.14778 7 3PX -0.01068 -0.01158 -0.01839 -0.00796 0.03126 8 3PY 0.03297 0.02220 0.02186 -0.08412 -0.04745 9 3PZ -0.00730 -0.00758 -0.00783 0.00757 0.00612 10 4XX -0.00762 0.00146 0.00369 0.00044 0.00840 11 4YY 0.00386 -0.00072 0.00074 -0.00234 -0.01124 12 4ZZ -0.00804 0.00312 0.00023 -0.00120 0.00978 13 4XY -0.00102 -0.00026 0.00209 -0.00110 0.00080 14 4XZ 0.00064 0.00172 -0.00080 0.00175 -0.00523 15 4YZ -0.00140 -0.00018 0.00131 0.00126 0.00177 16 2 H 1S 0.11654 0.01263 0.02179 -0.11117 -0.13425 17 2S 0.04981 0.01109 0.01476 -0.06457 -0.08428 18 3 C 1S 0.05775 -0.00578 -0.00595 0.00559 -0.06866 19 2S -0.11578 0.00998 0.01309 -0.01089 0.14101 20 2PX -0.08818 0.03562 0.03381 -0.11960 0.06735 21 2PY 0.12792 0.00867 0.00488 -0.12145 0.08173 22 2PZ 0.08049 -0.05545 -0.06812 0.12502 -0.06345 23 3S -0.10814 0.02373 0.01902 -0.01967 0.15358 24 3PX -0.02587 0.00721 0.00868 -0.03776 0.02541 25 3PY 0.02598 0.00464 0.00353 -0.03417 0.03608 26 3PZ 0.02628 -0.01626 -0.02269 0.03896 -0.02712 27 4XX 0.00659 -0.00037 0.00104 0.00067 -0.00257 28 4YY -0.00366 0.00078 0.00126 -0.00220 -0.00865 29 4ZZ 0.00337 -0.00009 -0.00099 -0.00282 0.00197 30 4XY -0.00488 0.00003 0.00048 0.00197 0.00850 31 4XZ -0.00028 0.00072 0.00019 0.00166 -0.00580 32 4YZ 0.00463 -0.00032 -0.00041 -0.00049 -0.00856 33 4 C 1S 0.05780 -0.00580 -0.00594 0.00560 0.06866 34 2S -0.11590 0.01002 0.01308 -0.01090 -0.14101 35 2PX -0.08818 0.03563 0.03381 -0.11961 -0.06733 36 2PY -0.12782 -0.00871 -0.00490 0.12151 0.08175 37 2PZ 0.08054 -0.05545 -0.06812 0.12498 0.06338 38 3S -0.10824 0.02376 0.01902 -0.01966 -0.15357 39 3PX -0.02587 0.00722 0.00868 -0.03776 -0.02541 40 3PY -0.02595 -0.00466 -0.00354 0.03419 0.03609 41 3PZ 0.02629 -0.01627 -0.02269 0.03896 0.02709 42 4XX 0.00659 -0.00037 0.00104 0.00067 0.00257 43 4YY -0.00366 0.00078 0.00126 -0.00220 0.00865 44 4ZZ 0.00338 -0.00009 -0.00099 -0.00282 -0.00197 45 4XY 0.00488 -0.00003 -0.00048 -0.00197 0.00851 46 4XZ -0.00028 0.00072 0.00019 0.00166 0.00580 47 4YZ -0.00463 0.00032 0.00041 0.00049 -0.00856 48 5 C 1S -0.10044 0.01558 0.00858 0.01136 -0.06068 49 2S 0.20279 -0.03235 -0.01622 -0.02677 0.12515 50 2PX -0.01263 -0.01483 -0.05206 0.00979 -0.07973 51 2PY -0.07703 -0.04610 -0.04696 0.19469 -0.12111 52 2PZ -0.00575 -0.01736 -0.02618 0.00092 0.00936 53 3S 0.19309 -0.03430 -0.02153 -0.02377 0.14778 54 3PX -0.01069 -0.01157 -0.01839 -0.00796 -0.03126 55 3PY -0.03296 -0.02218 -0.02187 0.08411 -0.04746 56 3PZ -0.00727 -0.00757 -0.00782 0.00754 -0.00608 57 4XX -0.00762 0.00146 0.00369 0.00044 -0.00840 58 4YY 0.00386 -0.00072 0.00074 -0.00234 0.01124 59 4ZZ -0.00804 0.00312 0.00023 -0.00120 -0.00978 60 4XY 0.00102 0.00026 -0.00209 0.00110 0.00080 61 4XZ 0.00064 0.00172 -0.00080 0.00175 0.00523 62 4YZ 0.00139 0.00018 -0.00131 -0.00126 0.00176 63 6 H 1S 0.11653 0.01259 0.02180 -0.11117 0.13427 64 2S 0.04981 0.01107 0.01476 -0.06457 0.08429 65 7 C 1S 0.04254 -0.01093 0.00715 0.00496 -0.04760 66 2S -0.08543 0.02340 -0.01596 -0.00826 0.09548 67 2PX 0.02099 -0.01134 -0.11064 0.01833 -0.00293 68 2PY 0.08212 0.00278 0.02274 -0.08606 0.03683 69 2PZ -0.10021 0.06086 0.00881 -0.09228 0.10065 70 3S -0.08348 0.02132 -0.01808 -0.03040 0.12914 71 3PX 0.00888 0.00204 -0.04730 0.00934 -0.00630 72 3PY 0.02524 0.00230 0.00268 -0.03831 0.00886 73 3PZ -0.03445 0.02303 -0.00577 -0.03543 0.04442 74 4XX -0.00222 0.00181 0.00382 -0.00452 0.00649 75 4YY -0.00234 0.00128 -0.00083 -0.00068 -0.00796 76 4ZZ 0.00776 -0.00192 -0.00222 0.00158 -0.00280 77 4XY 0.00141 -0.00023 -0.00061 -0.00113 -0.00072 78 4XZ -0.00352 0.00154 -0.00045 -0.00309 0.00260 79 4YZ -0.00491 -0.00033 -0.00104 0.00361 0.00969 80 8 H 1S -0.04009 0.02249 0.06308 -0.03812 0.06613 81 2S -0.01543 0.02011 0.05459 -0.01534 0.03473 82 9 H 1S -0.04536 0.02696 -0.03563 -0.04745 0.08687 83 2S -0.02103 0.01430 -0.01686 -0.03213 0.05390 84 10 C 1S 0.04250 -0.01094 0.00714 0.00495 0.04759 85 2S -0.08533 0.02342 -0.01593 -0.00826 -0.09547 86 2PX 0.02099 -0.01133 -0.11064 0.01834 0.00291 87 2PY -0.08221 -0.00277 -0.02276 0.08602 0.03678 88 2PZ -0.10018 0.06088 0.00884 -0.09232 -0.10066 89 3S -0.08340 0.02135 -0.01806 -0.03037 -0.12912 90 3PX 0.00887 0.00203 -0.04730 0.00935 0.00628 91 3PY -0.02529 -0.00230 -0.00269 0.03830 0.00883 92 3PZ -0.03443 0.02304 -0.00577 -0.03546 -0.04443 93 4XX -0.00222 0.00181 0.00382 -0.00452 -0.00649 94 4YY -0.00234 0.00127 -0.00084 -0.00069 0.00797 95 4ZZ 0.00776 -0.00193 -0.00222 0.00159 0.00279 96 4XY -0.00141 0.00023 0.00061 0.00113 -0.00072 97 4XZ -0.00352 0.00153 -0.00046 -0.00308 -0.00259 98 4YZ 0.00492 0.00033 0.00103 -0.00361 0.00968 99 11 H 1S -0.04007 0.02251 0.06308 -0.03814 -0.06613 100 2S -0.01543 0.02011 0.05460 -0.01536 -0.03474 101 12 H 1S -0.04531 0.02697 -0.03562 -0.04743 -0.08685 102 2S -0.02101 0.01430 -0.01686 -0.03212 -0.05389 103 13 H 1S -0.06381 0.03487 0.03925 -0.11518 0.13647 104 2S -0.02653 0.02238 0.02500 -0.08180 0.08572 105 14 H 1S -0.06387 0.03489 0.03925 -0.11519 -0.13645 106 2S -0.02655 0.02239 0.02499 -0.08180 -0.08570 107 15 C 1S -0.00413 -0.01447 -0.00171 0.00101 0.00000 108 2S 0.01027 0.03236 0.00153 -0.00265 0.00000 109 2PX -0.01818 -0.19706 0.16172 -0.02026 -0.00006 110 2PY 0.00010 0.00001 -0.00004 -0.00004 -0.07632 111 2PZ 0.01334 0.06165 0.29214 0.11451 0.00001 112 3S 0.01065 0.04614 0.01177 0.00616 0.00001 113 3PX -0.00931 -0.07376 0.07522 -0.00511 -0.00002 114 3PY 0.00003 0.00000 -0.00001 -0.00002 -0.03030 115 3PZ 0.00680 0.01505 0.11742 0.04978 0.00000 116 4XX -0.00072 -0.00216 -0.00518 -0.00281 0.00000 117 4YY 0.00082 -0.00330 -0.00296 0.00015 0.00000 118 4ZZ -0.00070 0.00215 0.00725 0.00198 0.00000 119 4XY 0.00001 0.00000 0.00000 0.00000 -0.00342 120 4XZ 0.00230 0.01384 0.00295 0.00589 0.00000 121 4YZ -0.00001 0.00000 0.00000 0.00000 0.00251 122 16 H 1S 0.00940 0.09683 -0.12043 -0.00901 0.00003 123 2S 0.00391 0.05975 -0.06853 -0.00106 0.00002 124 17 H 1S 0.00595 0.03489 0.16513 0.05588 0.00001 125 2S -0.00204 0.02818 0.10303 0.03191 0.00001 126 18 O 1S -0.00799 -0.02287 -0.00110 -0.01700 0.00318 127 2S 0.02009 0.05215 0.00199 0.03815 -0.00614 128 2PX -0.00307 -0.03832 0.13230 0.02276 -0.06694 129 2PY -0.03235 -0.17748 -0.04790 -0.09703 0.01069 130 2PZ 0.01445 -0.05145 0.13428 0.03405 0.06728 131 3S 0.02126 0.07580 0.00328 0.06354 -0.01879 132 3PX -0.00551 -0.02679 0.07508 0.01039 -0.03646 133 3PY -0.01900 -0.10536 -0.02883 -0.05785 0.00341 134 3PZ 0.00936 -0.02521 0.07961 0.02029 0.03578 135 4XX 0.00212 0.00612 0.00224 0.00317 0.00071 136 4YY -0.00197 -0.01500 -0.00442 -0.00825 0.00140 137 4ZZ 0.00091 0.00754 0.00194 0.00244 0.00014 138 4XY -0.00246 -0.01010 0.00759 -0.00102 -0.00305 139 4XZ 0.00007 -0.00438 0.00024 -0.00146 0.00052 140 4YZ 0.00221 0.00179 0.01076 0.00478 0.00270 141 19 O 1S -0.00801 -0.02287 -0.00111 -0.01701 -0.00318 142 2S 0.02014 0.05215 0.00200 0.03816 0.00614 143 2PX -0.00326 -0.03837 0.13231 0.02280 0.06695 144 2PY 0.03230 0.17748 0.04790 0.09703 0.01078 145 2PZ 0.01459 -0.05138 0.13430 0.03402 -0.06731 146 3S 0.02134 0.07579 0.00331 0.06355 0.01880 147 3PX -0.00560 -0.02682 0.07509 0.01041 0.03647 148 3PY 0.01898 0.10536 0.02882 0.05785 0.00347 149 3PZ 0.00943 -0.02518 0.07962 0.02028 -0.03580 150 4XX 0.00211 0.00612 0.00224 0.00317 -0.00071 151 4YY -0.00197 -0.01500 -0.00442 -0.00825 -0.00141 152 4ZZ 0.00091 0.00754 0.00194 0.00244 -0.00013 153 4XY 0.00246 0.01010 -0.00759 0.00102 -0.00305 154 4XZ 0.00007 -0.00438 0.00024 -0.00147 -0.00052 155 4YZ -0.00221 -0.00180 -0.01076 -0.00478 0.00270 156 20 C 1S 0.01296 -0.01131 -0.00252 0.00040 -0.00054 157 2S -0.02971 0.02330 0.00423 -0.00138 0.00352 158 2PX 0.03290 0.04703 0.05278 0.05232 -0.05580 159 2PY 0.06490 0.20829 0.03746 0.07085 -0.00317 160 2PZ 0.00874 -0.14861 0.06088 -0.00719 0.02273 161 3S -0.01337 0.04137 0.01188 0.00770 -0.00194 162 3PX 0.00911 0.00981 0.02863 0.02080 -0.01926 163 3PY 0.01984 0.06535 0.01356 0.02153 -0.00888 164 3PZ 0.00792 -0.05092 0.03001 -0.00156 -0.00154 165 4XX 0.00201 -0.00186 -0.00640 -0.00145 0.00224 166 4YY -0.00119 0.00217 0.00006 -0.00028 -0.00176 167 4ZZ 0.00208 0.00274 0.00668 0.00316 -0.00097 168 4XY -0.00067 -0.00497 -0.00234 -0.00558 -0.00606 169 4XZ 0.00183 0.00161 -0.00135 0.00177 -0.00416 170 4YZ 0.00099 0.00036 0.00041 -0.00024 0.00247 171 21 H 1S 0.01076 0.13597 0.00214 0.02902 -0.02153 172 2S 0.00766 0.08376 0.00493 0.01457 -0.01645 173 22 C 1S 0.01289 -0.01131 -0.00253 0.00040 0.00053 174 2S -0.02956 0.02329 0.00425 -0.00138 -0.00349 175 2PX 0.03286 0.04704 0.05276 0.05236 0.05579 176 2PY -0.06500 -0.20828 -0.03747 -0.07085 -0.00316 177 2PZ 0.00874 -0.14861 0.06088 -0.00722 -0.02275 178 3S -0.01321 0.04136 0.01190 0.00771 0.00197 179 3PX 0.00910 0.00981 0.02862 0.02082 0.01926 180 3PY -0.01985 -0.06534 -0.01356 -0.02152 -0.00888 181 3PZ 0.00792 -0.05093 0.03001 -0.00156 0.00153 182 4XX 0.00200 -0.00186 -0.00640 -0.00145 -0.00224 183 4YY -0.00120 0.00216 0.00006 -0.00027 0.00176 184 4ZZ 0.00208 0.00274 0.00668 0.00316 0.00097 185 4XY 0.00068 0.00498 0.00234 0.00558 -0.00606 186 4XZ 0.00182 0.00161 -0.00136 0.00177 0.00416 187 4YZ -0.00098 -0.00036 -0.00041 0.00025 0.00247 188 23 H 1S 0.01083 0.13595 0.00215 0.02904 0.02154 189 2S 0.00770 0.08376 0.00493 0.01458 0.01645 26 27 28 29 30 O O O O O Eigenvalues -- -0.44314 -0.44292 -0.43498 -0.40647 -0.39957 1 1 C 1S 0.00136 -0.02360 0.00216 0.00061 0.02878 2 2S 0.00009 0.05026 -0.00588 -0.00140 -0.06685 3 2PX 0.11419 0.01705 -0.01728 -0.12462 -0.10470 4 2PY 0.00945 0.02312 -0.00584 0.02330 0.25094 5 2PZ -0.02857 0.02616 -0.06194 0.23317 -0.02900 6 3S -0.01884 0.05987 -0.00556 0.00539 -0.09674 7 3PX 0.04367 0.00386 -0.01275 -0.03768 -0.04688 8 3PY 0.02190 0.00579 -0.00258 0.00142 0.07412 9 3PZ -0.00449 0.02480 -0.02410 0.08411 -0.00994 10 4XX -0.00040 -0.00145 -0.00085 -0.00452 -0.00003 11 4YY -0.00190 0.00306 0.00032 0.00209 0.01130 12 4ZZ 0.00190 -0.00495 0.00089 0.00367 -0.00286 13 4XY -0.00392 -0.00083 0.00136 0.00134 0.00222 14 4XZ 0.00402 -0.00154 -0.00059 0.00425 -0.00025 15 4YZ 0.00047 -0.00097 0.00217 -0.00482 -0.00102 16 2 H 1S -0.00417 0.03345 -0.00106 0.01424 0.13788 17 2S -0.00845 0.02228 -0.00156 0.01512 0.13992 18 3 C 1S 0.00124 0.00624 0.00354 0.00558 0.00394 19 2S -0.00430 -0.01001 -0.00966 -0.01249 -0.01195 20 2PX -0.02246 -0.00964 -0.05315 0.15106 0.13037 21 2PY 0.06936 -0.00407 0.01526 -0.18284 0.01878 22 2PZ 0.06468 0.03357 -0.01816 -0.07807 -0.16158 23 3S 0.00635 -0.02634 -0.00143 -0.01470 -0.01995 24 3PX -0.00787 0.00384 -0.02730 0.05871 0.01896 25 3PY 0.02193 0.00848 0.00636 -0.06695 0.03739 26 3PZ 0.02920 0.01199 -0.01263 -0.02596 -0.03717 27 4XX -0.00115 -0.00062 0.00277 -0.00383 -0.00134 28 4YY -0.00112 0.00167 -0.00108 0.00236 0.00746 29 4ZZ 0.00205 0.00064 -0.00214 0.00279 -0.00139 30 4XY -0.00168 -0.00154 0.00064 0.00142 0.00775 31 4XZ -0.00012 -0.00049 0.00132 0.00123 0.00133 32 4YZ 0.00054 0.00325 0.00079 -0.00117 -0.01108 33 4 C 1S 0.00135 -0.00621 0.00355 0.00558 -0.00395 34 2S -0.00448 0.00992 -0.00967 -0.01249 0.01197 35 2PX -0.02264 0.00925 -0.05316 0.15097 -0.13053 36 2PY -0.06925 -0.00537 -0.01526 0.18283 0.01865 37 2PZ 0.06529 -0.03242 -0.01815 -0.07799 0.16165 38 3S 0.00589 0.02646 -0.00144 -0.01470 0.01997 39 3PX -0.00781 -0.00398 -0.02731 0.05871 -0.01902 40 3PY -0.02206 0.00807 -0.00636 0.06699 0.03734 41 3PZ 0.02942 -0.01148 -0.01263 -0.02596 0.03719 42 4XX -0.00116 0.00060 0.00277 -0.00383 0.00134 43 4YY -0.00109 -0.00169 -0.00108 0.00236 -0.00747 44 4ZZ 0.00206 -0.00060 -0.00214 0.00279 0.00140 45 4XY 0.00170 -0.00151 -0.00064 -0.00141 0.00775 46 4XZ -0.00013 0.00049 0.00132 0.00123 -0.00134 47 4YZ -0.00060 0.00324 -0.00080 0.00116 -0.01108 48 5 C 1S 0.00094 0.02361 0.00215 0.00059 -0.02878 49 2S 0.00098 -0.05022 -0.00587 -0.00135 0.06684 50 2PX 0.11446 -0.01500 -0.01728 -0.12451 0.10483 51 2PY -0.00984 0.02289 0.00581 -0.02300 0.25098 52 2PZ -0.02811 -0.02665 -0.06194 0.23325 0.02866 53 3S -0.01778 -0.06018 -0.00556 0.00548 0.09671 54 3PX 0.04372 -0.00307 -0.01275 -0.03761 0.04692 55 3PY -0.02200 0.00536 0.00257 -0.00132 0.07411 56 3PZ -0.00404 -0.02485 -0.02409 0.08413 0.00982 57 4XX -0.00042 0.00144 -0.00085 -0.00453 0.00004 58 4YY -0.00185 -0.00310 0.00032 0.00209 -0.01130 59 4ZZ 0.00181 0.00499 0.00089 0.00367 0.00286 60 4XY 0.00394 -0.00076 -0.00136 -0.00133 0.00222 61 4XZ 0.00399 0.00161 -0.00059 0.00425 0.00024 62 4YZ -0.00045 -0.00098 -0.00216 0.00482 -0.00102 63 6 H 1S -0.00358 -0.03348 -0.00105 0.01412 -0.13790 64 2S -0.00807 -0.02241 -0.00155 0.01501 -0.13995 65 7 C 1S 0.00447 0.01534 -0.00366 -0.00175 0.00811 66 2S -0.00967 -0.03272 0.00815 0.00570 -0.01555 67 2PX 0.21498 0.02045 -0.08676 0.11621 -0.12068 68 2PY 0.00513 -0.01294 -0.03031 0.13152 0.01372 69 2PZ 0.12451 -0.04731 0.02098 -0.16194 0.08084 70 3S -0.01736 -0.04460 0.00699 0.00523 -0.05025 71 3PX 0.10091 -0.00263 -0.03784 0.05320 -0.05863 72 3PY -0.00457 -0.01057 -0.01204 0.06090 0.03102 73 3PZ 0.04651 -0.02181 0.00911 -0.07289 0.02696 74 4XX -0.00016 -0.00259 0.00136 -0.00504 0.00358 75 4YY -0.00075 0.00217 0.00103 -0.00189 0.00493 76 4ZZ 0.00294 0.00077 -0.00195 0.00497 -0.00675 77 4XY 0.00235 0.00145 -0.00095 0.00075 -0.00736 78 4XZ 0.00784 -0.00125 -0.00196 0.00161 0.00212 79 4YZ 0.00039 -0.00381 0.00057 -0.00227 0.00153 80 8 H 1S -0.08795 -0.03534 0.04320 -0.06232 0.07973 81 2S -0.04926 -0.02797 0.03349 -0.04774 0.07173 82 9 H 1S 0.12853 -0.02837 -0.02736 0.00667 -0.01892 83 2S 0.10116 -0.01397 -0.02201 0.00442 -0.01046 84 10 C 1S 0.00475 -0.01525 -0.00366 -0.00177 -0.00810 85 2S -0.01028 0.03253 0.00816 0.00573 0.01554 86 2PX 0.21529 -0.01661 -0.08676 0.11642 0.12057 87 2PY -0.00483 -0.01308 0.03031 -0.13158 0.01377 88 2PZ 0.12360 0.04953 0.02097 -0.16196 -0.08067 89 3S -0.01816 0.04427 0.00699 0.00529 0.05024 90 3PX 0.10084 0.00443 -0.03784 0.05329 0.05858 91 3PY 0.00480 -0.01050 0.01203 -0.06092 0.03105 92 3PZ 0.04609 0.02264 0.00911 -0.07288 -0.02689 93 4XX -0.00020 0.00259 0.00136 -0.00505 -0.00357 94 4YY -0.00071 -0.00219 0.00103 -0.00190 -0.00493 95 4ZZ 0.00295 -0.00071 -0.00195 0.00497 0.00674 96 4XY -0.00238 0.00141 0.00095 -0.00077 -0.00736 97 4XZ 0.00782 0.00139 -0.00196 0.00162 -0.00211 98 4YZ -0.00032 -0.00381 -0.00057 0.00227 0.00153 99 11 H 1S -0.08855 0.03378 0.04320 -0.06247 -0.07966 100 2S -0.04974 0.02709 0.03348 -0.04787 -0.07167 101 12 H 1S 0.12798 0.03066 -0.02737 0.00676 0.01895 102 2S 0.10087 0.01578 -0.02201 0.00449 0.01049 103 13 H 1S -0.01366 -0.02443 -0.01003 0.02125 0.11819 104 2S -0.00880 -0.02253 -0.00751 0.02055 0.11369 105 14 H 1S -0.01409 0.02420 -0.01004 0.02115 -0.11820 106 2S -0.00920 0.02239 -0.00752 0.02046 -0.11371 107 15 C 1S -0.00241 -0.00002 0.02917 0.00246 -0.00001 108 2S 0.00784 0.00007 -0.06152 -0.00450 0.00001 109 2PX 0.19380 0.00163 0.21822 0.06926 -0.00005 110 2PY 0.00179 -0.20503 -0.00002 0.00000 -0.02049 111 2PZ 0.14802 0.00132 -0.19155 0.00808 -0.00003 112 3S 0.00567 0.00006 -0.07674 0.00026 0.00001 113 3PX 0.06266 0.00052 0.08784 0.01846 -0.00001 114 3PY 0.00085 -0.09712 -0.00002 -0.00001 -0.00146 115 3PZ 0.06419 0.00057 -0.07665 0.01190 -0.00001 116 4XX -0.01189 -0.00010 -0.01441 -0.00651 0.00001 117 4YY 0.00485 0.00003 0.03282 0.00882 -0.00001 118 4ZZ 0.00639 0.00006 -0.01644 -0.00244 0.00000 119 4XY 0.00006 -0.00648 0.00000 0.00000 0.00070 120 4XZ -0.00451 -0.00004 -0.00712 -0.00080 0.00000 121 4YZ -0.00007 0.00821 0.00001 0.00000 0.00489 122 16 H 1S -0.13317 -0.00114 -0.12842 -0.04847 0.00004 123 2S -0.10772 -0.00092 -0.09176 -0.04211 0.00003 124 17 H 1S 0.09225 0.00084 -0.13260 -0.00307 -0.00001 125 2S 0.05382 0.00050 -0.09177 -0.01991 -0.00001 126 18 O 1S -0.00444 0.01641 -0.02449 -0.00766 0.00130 127 2S 0.01012 -0.03628 0.05362 0.01538 -0.00045 128 2PX 0.00045 -0.21721 -0.21737 -0.05707 -0.04267 129 2PY 0.02177 0.03282 0.02837 -0.01747 0.03475 130 2PZ 0.05973 0.12312 0.16128 0.06552 -0.05201 131 3S 0.02322 -0.08268 0.10854 0.03563 -0.00956 132 3PX 0.00212 -0.11706 -0.11976 -0.03166 -0.03050 133 3PY 0.01713 0.01005 0.01025 -0.01269 0.02097 134 3PZ 0.03205 0.06037 0.08950 0.04128 -0.03667 135 4XX -0.00500 0.00002 -0.00672 -0.00200 -0.00062 136 4YY 0.00237 0.00222 0.00246 -0.00124 0.00221 137 4ZZ 0.00233 0.00446 -0.00307 -0.00036 0.00130 138 4XY 0.00177 -0.00905 -0.00852 -0.00233 -0.00110 139 4XZ -0.00183 -0.00159 0.00473 0.00052 -0.00143 140 4YZ 0.00468 0.00523 0.00620 0.00322 -0.00198 141 19 O 1S -0.00415 -0.01649 -0.02449 -0.00766 -0.00128 142 2S 0.00950 0.03646 0.05362 0.01538 0.00041 143 2PX -0.00340 0.21724 -0.21721 -0.05699 0.04277 144 2PY -0.02237 0.03255 -0.02841 0.01747 0.03469 145 2PZ 0.06183 -0.12213 0.16127 0.06561 0.05196 146 3S 0.02179 0.08310 0.10855 0.03563 0.00948 147 3PX 0.00004 0.11711 -0.11967 -0.03161 0.03056 148 3PY -0.01732 0.00980 -0.01028 0.01269 0.02092 149 3PZ 0.03306 -0.05985 0.08950 0.04134 0.03664 150 4XX -0.00500 -0.00010 -0.00672 -0.00200 0.00062 151 4YY 0.00241 -0.00218 0.00246 -0.00124 -0.00221 152 4ZZ 0.00241 -0.00442 -0.00307 -0.00037 -0.00130 153 4XY -0.00161 -0.00908 0.00851 0.00233 -0.00111 154 4XZ -0.00186 0.00156 0.00474 0.00053 0.00143 155 4YZ -0.00477 0.00515 -0.00620 -0.00322 -0.00198 156 20 C 1S -0.00643 0.03931 0.00834 -0.00531 0.00942 157 2S 0.01564 -0.07810 -0.02249 0.01023 -0.01457 158 2PX -0.00358 -0.13656 0.15809 0.04215 0.00844 159 2PY 0.00982 -0.07092 -0.02761 -0.01878 -0.00422 160 2PZ -0.08201 0.19297 -0.14095 -0.06022 0.02228 161 3S 0.00601 -0.13019 -0.01890 0.01862 -0.06719 162 3PX -0.00127 -0.04040 0.05952 0.00979 0.00014 163 3PY 0.00120 0.00031 -0.01213 -0.00247 0.02438 164 3PZ -0.03621 0.05326 -0.05112 -0.02256 0.01340 165 4XX -0.00336 0.01062 -0.00345 -0.00602 -0.00226 166 4YY 0.00147 -0.00375 0.00226 0.00232 0.00241 167 4ZZ 0.00112 -0.00180 0.00325 0.00237 0.00172 168 4XY 0.00271 -0.01422 0.00453 0.00074 0.00112 169 4XZ -0.00271 -0.00648 0.00580 0.00248 -0.00031 170 4YZ -0.00139 0.02154 -0.00483 -0.00061 0.00368 171 21 H 1S 0.04495 -0.18052 0.06456 0.02781 -0.01486 172 2S 0.03371 -0.14377 0.05516 0.01827 -0.00370 173 22 C 1S -0.00573 -0.03942 0.00832 -0.00532 -0.00941 174 2S 0.01425 0.07837 -0.02247 0.01024 0.01456 175 2PX -0.00595 0.13645 0.15817 0.04214 -0.00848 176 2PY -0.00857 -0.07101 0.02761 0.01878 -0.00425 177 2PZ -0.07859 -0.19432 -0.14104 -0.06028 -0.02218 178 3S 0.00371 0.13028 -0.01885 0.01869 0.06716 179 3PX -0.00197 0.04036 0.05953 0.00977 -0.00014 180 3PY -0.00120 0.00030 0.01213 0.00250 0.02437 181 3PZ -0.03525 -0.05387 -0.05114 -0.02259 -0.01336 182 4XX -0.00317 -0.01067 -0.00346 -0.00602 0.00226 183 4YY 0.00140 0.00377 0.00226 0.00232 -0.00242 184 4ZZ 0.00109 0.00182 0.00326 0.00237 -0.00172 185 4XY -0.00246 -0.01427 -0.00454 -0.00074 0.00112 186 4XZ -0.00282 0.00642 0.00580 0.00248 0.00030 187 4YZ 0.00101 0.02155 0.00484 0.00061 0.00368 188 23 H 1S 0.04175 0.18124 0.06465 0.02785 0.01482 189 2S 0.03117 0.14430 0.05524 0.01830 0.00368 31 32 33 34 35 O O O O O Eigenvalues -- -0.38839 -0.38588 -0.37219 -0.35580 -0.34716 1 1 C 1S 0.00410 0.00098 0.00385 -0.01062 -0.00197 2 2S -0.00788 -0.00371 -0.01261 0.02604 0.00730 3 2PX -0.00057 -0.00004 0.06244 0.11233 0.01382 4 2PY 0.01198 0.05198 0.14661 -0.02069 -0.03845 5 2PZ -0.03043 -0.01809 0.04096 0.06555 -0.01662 6 3S -0.02102 -0.00006 0.01675 0.01803 -0.02529 7 3PX -0.00992 -0.01230 0.06284 0.05855 -0.01458 8 3PY -0.00153 0.00960 0.02507 -0.00744 -0.00875 9 3PZ 0.00550 0.01918 0.01881 0.04519 0.00207 10 4XX 0.00046 -0.00126 -0.00636 0.00090 0.00092 11 4YY -0.00025 0.00414 0.00710 -0.00407 -0.00174 12 4ZZ 0.00113 -0.00076 -0.00064 -0.00309 0.00005 13 4XY 0.00200 -0.00742 -0.00243 -0.00197 -0.00056 14 4XZ 0.00168 0.00067 0.00398 -0.00788 -0.00096 15 4YZ 0.00299 0.01013 -0.00176 -0.00221 0.00063 16 2 H 1S 0.00195 0.03645 0.08471 -0.02026 -0.02185 17 2S 0.00981 0.03849 0.09125 -0.02024 -0.01067 18 3 C 1S 0.00250 -0.02007 0.01224 -0.00641 -0.00410 19 2S -0.00742 0.04629 -0.02435 0.01315 0.00479 20 2PX -0.01458 -0.08410 0.05072 0.05049 -0.02732 21 2PY 0.02492 -0.23847 0.00012 0.08565 0.00103 22 2PZ -0.02385 0.09535 -0.00997 0.10282 0.02499 23 3S 0.01281 0.06436 -0.08276 0.01970 0.04672 24 3PX -0.01189 -0.03058 0.03246 0.02971 -0.02516 25 3PY 0.01578 -0.07009 0.01161 0.03444 0.00047 26 3PZ -0.01149 0.03071 -0.01656 0.05306 0.02057 27 4XX 0.00201 -0.00481 -0.00353 -0.00353 0.00028 28 4YY -0.00065 0.00632 0.00527 -0.00089 -0.00150 29 4ZZ -0.00086 -0.00891 0.00094 0.00337 -0.00086 30 4XY 0.00061 -0.00127 0.00183 -0.00193 -0.00171 31 4XZ 0.00026 0.00686 0.00212 -0.00308 -0.00052 32 4YZ 0.00075 0.00276 0.00083 -0.00121 0.00182 33 4 C 1S 0.00250 -0.02007 -0.01223 -0.00643 0.00411 34 2S -0.00743 0.04629 0.02432 0.01317 -0.00480 35 2PX -0.01450 -0.08411 -0.05071 0.05044 0.02731 36 2PY -0.02494 0.23850 0.00022 -0.08561 0.00098 37 2PZ -0.02386 0.09526 0.00981 0.10289 -0.02501 38 3S 0.01274 0.06436 0.08273 0.01976 -0.04673 39 3PX -0.01184 -0.03058 -0.03247 0.02969 0.02516 40 3PY -0.01581 0.07010 0.01165 -0.03440 0.00045 41 3PZ -0.01149 0.03068 0.01648 0.05310 -0.02058 42 4XX 0.00201 -0.00481 0.00353 -0.00353 -0.00028 43 4YY -0.00065 0.00631 -0.00527 -0.00089 0.00150 44 4ZZ -0.00085 -0.00891 -0.00095 0.00337 0.00086 45 4XY -0.00061 0.00127 0.00183 0.00193 -0.00172 46 4XZ 0.00026 0.00686 -0.00211 -0.00308 0.00052 47 4YZ -0.00075 -0.00276 0.00083 0.00121 0.00182 48 5 C 1S 0.00411 0.00098 -0.00385 -0.01063 0.00198 49 2S -0.00790 -0.00371 0.01260 0.02607 -0.00731 50 2PX -0.00050 -0.00006 -0.06260 0.11229 -0.01382 51 2PY -0.01213 -0.05199 0.14655 0.02085 -0.03841 52 2PZ -0.03035 -0.01808 -0.04099 0.06551 0.01662 53 3S -0.02100 -0.00006 -0.01675 0.01805 0.02528 54 3PX -0.00986 -0.01231 -0.06292 0.05851 0.01458 55 3PY 0.00151 -0.00960 0.02507 0.00748 -0.00875 56 3PZ 0.00555 0.01917 -0.01882 0.04516 -0.00208 57 4XX 0.00045 -0.00126 0.00636 0.00091 -0.00092 58 4YY -0.00024 0.00413 -0.00710 -0.00407 0.00173 59 4ZZ 0.00113 -0.00075 0.00064 -0.00310 -0.00005 60 4XY -0.00200 0.00742 -0.00244 0.00196 -0.00056 61 4XZ 0.00168 0.00067 -0.00397 -0.00789 0.00096 62 4YZ -0.00299 -0.01013 -0.00176 0.00221 0.00063 63 6 H 1S 0.00202 0.03645 -0.08467 -0.02034 0.02183 64 2S 0.00990 0.03849 -0.09120 -0.02033 0.01064 65 7 C 1S 0.00653 0.01877 0.00308 -0.00179 -0.00015 66 2S -0.01299 -0.04165 -0.00171 0.00561 0.00172 67 2PX 0.05831 -0.06962 0.17258 -0.10554 -0.03196 68 2PY 0.03734 0.23081 0.01242 0.05250 -0.00288 69 2PZ 0.06968 0.14248 0.09069 -0.06567 -0.00875 70 3S -0.03755 -0.07145 -0.04568 -0.00577 -0.01203 71 3PX 0.02410 -0.02866 0.06930 -0.04461 -0.00098 72 3PY 0.01161 0.09720 0.04200 0.02231 -0.00788 73 3PZ 0.02579 0.07914 0.05800 -0.02475 -0.01146 74 4XX 0.00083 0.01120 -0.00204 0.00431 0.00077 75 4YY -0.00150 -0.00684 0.00292 -0.00111 -0.00062 76 4ZZ 0.00216 0.00187 0.00007 -0.00321 0.00004 77 4XY 0.00020 -0.00040 0.01238 0.00008 -0.00245 78 4XZ 0.00543 0.00043 0.00658 -0.01131 -0.00213 79 4YZ 0.00010 -0.00053 0.00354 -0.00006 -0.00006 80 8 H 1S -0.01726 0.09810 -0.09665 0.07025 0.02214 81 2S 0.00104 0.09082 -0.10932 0.07209 0.04796 82 9 H 1S 0.05821 0.06459 0.11655 -0.06723 -0.01957 83 2S 0.05970 0.05744 0.10210 -0.06944 -0.01913 84 10 C 1S 0.00653 0.01878 -0.00308 -0.00179 0.00016 85 2S -0.01298 -0.04166 0.00172 0.00561 -0.00172 86 2PX 0.05851 -0.06967 -0.17249 -0.10572 0.03200 87 2PY -0.03733 -0.23076 0.01240 -0.05252 -0.00287 88 2PZ 0.06976 0.14257 -0.09067 -0.06573 0.00874 89 3S -0.03755 -0.07145 0.04568 -0.00572 0.01201 90 3PX 0.02415 -0.02867 -0.06927 -0.04469 0.00102 91 3PY -0.01164 -0.09717 0.04198 -0.02229 -0.00787 92 3PZ 0.02585 0.07917 -0.05801 -0.02479 0.01145 93 4XX 0.00083 0.01121 0.00203 0.00431 -0.00077 94 4YY -0.00149 -0.00684 -0.00291 -0.00111 0.00062 95 4ZZ 0.00216 0.00187 -0.00006 -0.00321 -0.00004 96 4XY -0.00021 0.00041 0.01238 -0.00007 -0.00245 97 4XZ 0.00543 0.00042 -0.00658 -0.01132 0.00214 98 4YZ -0.00010 0.00053 0.00354 0.00006 -0.00006 99 11 H 1S -0.01736 0.09816 0.09656 0.07035 -0.02215 100 2S 0.00089 0.09088 0.10924 0.07218 -0.04794 101 12 H 1S 0.05833 0.06454 -0.11651 -0.06736 0.01959 102 2S 0.05980 0.05740 -0.10206 -0.06957 0.01914 103 13 H 1S 0.00879 -0.12972 0.00802 0.01042 -0.01842 104 2S 0.00447 -0.13145 0.00690 0.01041 -0.01733 105 14 H 1S 0.00882 -0.12971 -0.00800 0.01040 0.01844 106 2S 0.00450 -0.13145 -0.00688 0.01038 0.01735 107 15 C 1S 0.03269 -0.00009 0.00002 0.02121 0.00000 108 2S -0.07837 -0.00091 -0.00004 -0.05261 0.00001 109 2PX -0.17812 -0.00229 -0.00008 0.02852 0.00000 110 2PY 0.00004 -0.00001 -0.03376 -0.00004 -0.19039 111 2PZ 0.03365 -0.01696 -0.00004 0.15464 -0.00006 112 3S -0.09175 -0.00148 -0.00004 -0.06901 0.00002 113 3PX -0.08315 0.00141 -0.00003 -0.00399 0.00000 114 3PY 0.00002 0.00000 -0.01583 0.00000 -0.01446 115 3PZ 0.03474 -0.01630 0.00000 0.03413 -0.00001 116 4XX 0.00205 0.00068 0.00000 -0.01620 0.00000 117 4YY 0.00918 -0.00213 0.00001 0.00338 0.00000 118 4ZZ -0.00966 0.00096 -0.00001 0.01463 0.00000 119 4XY 0.00000 0.00000 -0.01163 0.00000 -0.01990 120 4XZ 0.01077 -0.00092 0.00000 0.00069 0.00000 121 4YZ 0.00001 0.00000 -0.01042 0.00000 0.01548 122 16 H 1S 0.06399 0.00492 0.00004 -0.08560 0.00001 123 2S 0.07098 0.00246 0.00005 -0.07629 0.00001 124 17 H 1S -0.03916 -0.00180 -0.00005 0.09799 -0.00002 125 2S -0.03543 0.00914 -0.00005 0.13094 -0.00004 126 18 O 1S -0.04205 0.00507 0.00997 -0.01691 0.03799 127 2S 0.08310 -0.01207 -0.02406 0.03331 -0.07672 128 2PX -0.04273 0.00636 0.14511 -0.12732 0.06705 129 2PY -0.23596 0.02254 0.03654 -0.10605 0.42878 130 2PZ 0.10939 -0.02554 0.20798 -0.09652 -0.02946 131 3S 0.20045 -0.01866 -0.03391 0.07618 -0.14364 132 3PX -0.03238 0.00560 0.10560 -0.08709 0.04984 133 3PY -0.14419 0.01516 0.02273 -0.07059 0.28865 134 3PZ 0.07321 -0.01665 0.13970 -0.05902 -0.02109 135 4XX 0.00322 -0.00103 0.00438 -0.00843 0.00006 136 4YY -0.01731 0.00141 0.00062 -0.00745 0.02088 137 4ZZ -0.00540 0.00011 -0.00342 0.00722 -0.00161 138 4XY -0.00004 0.00031 0.00641 -0.00246 0.00736 139 4XZ 0.00071 0.00017 0.00224 -0.00141 -0.00211 140 4YZ 0.00223 -0.00206 0.00780 -0.00591 -0.00361 141 19 O 1S -0.04203 0.00507 -0.01001 -0.01692 -0.03798 142 2S 0.08307 -0.01207 0.02414 0.03334 0.07671 143 2PX -0.04267 0.00636 -0.14516 -0.12735 -0.06703 144 2PY 0.23593 -0.02249 0.03677 0.10622 0.42872 145 2PZ 0.10966 -0.02552 -0.20779 -0.09643 0.02959 146 3S 0.20038 -0.01866 0.03409 0.07623 0.14361 147 3PX -0.03234 0.00560 -0.10564 -0.08711 -0.04982 148 3PY 0.14417 -0.01512 0.02288 0.07071 0.28861 149 3PZ 0.07337 -0.01664 -0.13958 -0.05897 0.02118 150 4XX 0.00323 -0.00103 -0.00438 -0.00843 -0.00006 151 4YY -0.01730 0.00141 -0.00064 -0.00746 -0.02087 152 4ZZ -0.00540 0.00012 0.00342 0.00722 0.00161 153 4XY 0.00004 -0.00030 0.00641 0.00246 0.00736 154 4XZ 0.00071 0.00017 -0.00224 -0.00141 0.00211 155 4YZ -0.00224 0.00206 0.00779 0.00591 -0.00362 156 20 C 1S -0.01573 0.00158 0.01069 -0.00250 0.03205 157 2S 0.03541 -0.00298 -0.01987 0.01054 -0.07145 158 2PX 0.10982 -0.02787 -0.07135 -0.12389 0.07265 159 2PY -0.25429 -0.00020 -0.00355 -0.16232 0.00534 160 2PZ 0.09153 -0.00562 -0.07723 -0.14194 -0.05686 161 3S 0.06192 -0.00341 -0.05623 0.00641 -0.12182 162 3PX 0.05750 -0.00811 -0.05459 -0.08419 -0.01022 163 3PY -0.06217 0.00308 0.01748 -0.04986 0.05835 164 3PZ 0.03859 -0.01191 -0.04071 -0.08693 0.00208 165 4XX -0.00967 0.00186 0.00524 -0.00072 -0.00573 166 4YY 0.00921 -0.00045 0.00243 0.00531 0.01187 167 4ZZ -0.00758 -0.00163 -0.00734 -0.00774 -0.00278 168 4XY -0.00748 0.00123 -0.00577 0.00094 -0.00356 169 4XZ 0.00774 -0.00117 -0.00023 0.00498 0.00865 170 4YZ 0.00607 0.00065 -0.00468 0.00587 0.00246 171 21 H 1S -0.11571 -0.00457 0.01103 -0.03129 0.00175 172 2S -0.11046 -0.01199 0.01583 -0.04240 0.01615 173 22 C 1S -0.01571 0.00158 -0.01071 -0.00250 -0.03205 174 2S 0.03537 -0.00297 0.01991 0.01053 0.07145 175 2PX 0.10967 -0.02788 0.07155 -0.12392 -0.07262 176 2PY 0.25431 0.00021 -0.00336 0.16233 0.00526 177 2PZ 0.09154 -0.00560 0.07741 -0.14189 0.05686 178 3S 0.06183 -0.00339 0.05631 0.00645 0.12181 179 3PX 0.05743 -0.00810 0.05470 -0.08419 0.01024 180 3PY 0.06215 -0.00306 0.01753 0.04989 0.05834 181 3PZ 0.03858 -0.01191 0.04080 -0.08692 -0.00208 182 4XX -0.00967 0.00186 -0.00525 -0.00071 0.00573 183 4YY 0.00921 -0.00045 -0.00242 0.00530 -0.01187 184 4ZZ -0.00759 -0.00163 0.00734 -0.00774 0.00279 185 4XY 0.00748 -0.00123 -0.00576 -0.00094 -0.00356 186 4XZ 0.00773 -0.00117 0.00023 0.00498 -0.00865 187 4YZ -0.00607 -0.00065 -0.00469 -0.00587 0.00246 188 23 H 1S -0.11575 -0.00458 -0.01113 -0.03132 -0.00171 189 2S -0.11048 -0.01201 -0.01592 -0.04244 -0.01612 36 37 38 39 40 O O O O O Eigenvalues -- -0.32446 -0.31753 -0.31365 -0.27944 -0.20260 1 1 C 1S 0.00833 -0.00033 0.00845 0.01280 0.01123 2 2S -0.02603 -0.00607 -0.01484 -0.02271 -0.01857 3 2PX 0.12301 -0.05696 -0.03227 0.11195 0.25351 4 2PY 0.05967 0.18070 0.00559 0.07575 0.08217 5 2PZ -0.22800 -0.05044 0.11094 0.03192 0.15064 6 3S 0.02015 0.02497 -0.06620 -0.07277 -0.06279 7 3PX 0.06023 -0.02254 -0.01284 0.06071 0.18262 8 3PY -0.01186 0.04877 0.03145 0.06349 0.04211 9 3PZ -0.09647 -0.02263 0.04929 0.03407 0.13980 10 4XX 0.00161 -0.00786 0.00024 0.01068 0.00563 11 4YY 0.00318 0.02045 -0.00096 0.00402 0.00212 12 4ZZ -0.00415 -0.00964 0.00373 -0.01062 -0.00801 13 4XY -0.00506 -0.00307 0.00191 -0.00448 -0.00324 14 4XZ 0.00251 0.00404 0.00743 0.00258 -0.00412 15 4YZ 0.00711 -0.00310 -0.00326 -0.00417 -0.00200 16 2 H 1S 0.03585 0.15285 -0.00863 0.03600 0.02014 17 2S 0.05542 0.16915 -0.00766 0.04508 0.05098 18 3 C 1S 0.00229 -0.00340 0.00545 -0.00924 -0.00399 19 2S 0.00625 0.01038 -0.01644 0.02030 0.01527 20 2PX -0.13533 0.00201 0.08374 0.17589 0.09479 21 2PY 0.01230 -0.20396 -0.01110 -0.02241 0.02685 22 2PZ 0.10582 -0.02129 -0.05974 0.20403 0.14872 23 3S -0.09087 -0.00225 0.02638 0.05384 -0.03566 24 3PX -0.01269 0.00606 0.01463 0.11802 0.09098 25 3PY 0.03968 -0.07736 -0.01969 0.00074 0.06713 26 3PZ -0.00268 -0.01960 0.00240 0.13860 0.09867 27 4XX 0.00059 -0.00428 -0.00063 -0.00606 -0.00990 28 4YY 0.00172 0.00804 0.00076 0.00364 0.00386 29 4ZZ -0.00569 -0.00685 0.00377 0.00086 0.00538 30 4XY -0.01178 -0.00300 0.00631 -0.00740 0.00495 31 4XZ 0.00538 0.00631 -0.00156 0.00129 0.00056 32 4YZ 0.00940 0.00278 -0.00463 -0.00371 0.01170 33 4 C 1S -0.00229 -0.00341 -0.00543 -0.00925 0.00398 34 2S -0.00625 0.01043 0.01639 0.02030 -0.01526 35 2PX 0.13533 0.00177 -0.08376 0.17586 -0.09507 36 2PY 0.01234 0.20393 -0.01150 0.02249 0.02681 37 2PZ -0.10584 -0.02118 0.05969 0.20403 -0.14896 38 3S 0.09086 -0.00235 -0.02642 0.05387 0.03571 39 3PX 0.01269 0.00603 -0.01466 0.11799 -0.09120 40 3PY 0.03972 0.07730 -0.01984 -0.00068 0.06709 41 3PZ 0.00266 -0.01964 -0.00241 0.13860 -0.09887 42 4XX -0.00059 -0.00428 0.00065 -0.00606 0.00989 43 4YY -0.00171 0.00804 -0.00078 0.00364 -0.00385 44 4ZZ 0.00568 -0.00686 -0.00375 0.00086 -0.00538 45 4XY -0.01179 0.00302 0.00631 0.00740 0.00494 46 4XZ -0.00538 0.00631 0.00154 0.00129 -0.00056 47 4YZ 0.00940 -0.00280 -0.00462 0.00371 0.01169 48 5 C 1S -0.00833 -0.00035 -0.00845 0.01279 -0.01123 49 2S 0.02603 -0.00604 0.01487 -0.02271 0.01859 50 2PX -0.12304 -0.05683 0.03230 0.11193 -0.25346 51 2PY 0.05969 -0.18071 0.00598 -0.07573 0.08211 52 2PZ 0.22795 -0.05069 -0.11081 0.03189 -0.15065 53 3S -0.02014 0.02514 0.06617 -0.07275 0.06271 54 3PX -0.06024 -0.02246 0.01285 0.06067 -0.18261 55 3PY -0.01184 -0.04870 0.03156 -0.06348 0.04202 56 3PZ 0.09646 -0.02274 -0.04925 0.03406 -0.13978 57 4XX -0.00162 -0.00786 -0.00023 0.01068 -0.00565 58 4YY -0.00317 0.02045 0.00092 0.00402 -0.00212 59 4ZZ 0.00414 -0.00965 -0.00370 -0.01062 0.00802 60 4XY -0.00506 0.00308 0.00190 0.00449 -0.00324 61 4XZ -0.00250 0.00402 -0.00743 0.00258 0.00411 62 4YZ 0.00712 0.00307 -0.00327 0.00417 -0.00200 63 6 H 1S -0.03579 0.15287 0.00828 0.03599 -0.02012 64 2S -0.05536 0.16917 0.00727 0.04507 -0.05095 65 7 C 1S 0.00940 -0.00680 0.00510 0.00413 0.00811 66 2S -0.02503 0.02041 -0.01025 -0.01325 -0.01300 67 2PX 0.01105 0.00770 0.22402 -0.04078 -0.07358 68 2PY -0.01697 -0.27348 -0.00123 -0.08915 0.01061 69 2PZ 0.25127 0.02796 -0.03403 0.02519 -0.03551 70 3S -0.05380 0.00838 -0.01037 -0.02300 -0.08430 71 3PX 0.00705 0.00509 0.12029 -0.01007 -0.03359 72 3PY -0.00370 -0.13030 -0.01140 -0.06203 0.00463 73 3PZ 0.11871 0.02967 -0.05352 -0.01204 -0.03168 74 4XX 0.00710 -0.00785 -0.00684 0.00235 0.00594 75 4YY -0.00011 0.01247 0.00103 0.00222 0.00397 76 4ZZ -0.00290 -0.00723 0.00526 -0.00661 -0.00855 77 4XY 0.00104 0.00043 0.01478 0.00026 -0.00296 78 4XZ 0.00686 0.00236 0.00887 -0.00422 -0.01224 79 4YZ 0.01500 -0.00375 -0.00240 -0.00217 -0.00342 80 8 H 1S 0.03630 -0.06332 -0.15121 0.01267 0.06463 81 2S 0.05768 -0.06762 -0.11566 0.04604 0.12299 82 9 H 1S 0.11845 -0.04235 0.08730 -0.03958 -0.08509 83 2S 0.12352 -0.04989 0.10062 -0.03004 -0.09851 84 10 C 1S -0.00940 -0.00681 -0.00508 0.00413 -0.00812 85 2S 0.02504 0.02042 0.01020 -0.01324 0.01303 86 2PX -0.01105 0.00726 -0.22389 -0.04086 0.07363 87 2PY -0.01695 0.27350 -0.00181 0.08915 0.01063 88 2PZ -0.25125 0.02802 0.03396 0.02518 0.03543 89 3S 0.05381 0.00840 0.01031 -0.02298 0.08436 90 3PX -0.00706 0.00484 -0.12022 -0.01011 0.03362 91 3PY -0.00369 0.13029 -0.01166 0.06203 0.00464 92 3PZ -0.11871 0.02979 0.05344 -0.01205 0.03161 93 4XX -0.00711 -0.00783 0.00684 0.00235 -0.00593 94 4YY 0.00012 0.01247 -0.00105 0.00222 -0.00397 95 4ZZ 0.00289 -0.00725 -0.00523 -0.00661 0.00855 96 4XY 0.00104 -0.00040 0.01477 -0.00026 -0.00296 97 4XZ -0.00685 0.00234 -0.00888 -0.00422 0.01224 98 4YZ 0.01500 0.00373 -0.00241 0.00216 -0.00341 99 11 H 1S -0.03636 -0.06301 0.15127 0.01270 -0.06462 100 2S -0.05773 -0.06742 0.11575 0.04607 -0.12295 101 12 H 1S -0.11845 -0.04247 -0.08717 -0.03960 0.08508 102 2S -0.12352 -0.05003 -0.10047 -0.03005 0.09848 103 13 H 1S -0.11545 -0.06704 0.05895 -0.03020 -0.02965 104 2S -0.14342 -0.07816 0.07760 -0.03505 -0.04920 105 14 H 1S 0.11543 -0.06722 -0.05877 -0.03022 0.02964 106 2S 0.14340 -0.07839 -0.07739 -0.03507 0.04919 107 15 C 1S 0.00000 0.00504 -0.00001 -0.00051 0.00001 108 2S 0.00001 -0.01453 0.00002 0.00250 -0.00002 109 2PX -0.00001 0.02471 -0.00003 -0.06750 -0.00005 110 2PY -0.00534 -0.00002 0.00570 0.00001 0.00396 111 2PZ 0.00000 0.08754 -0.00011 -0.11828 -0.00001 112 3S 0.00001 -0.01467 0.00002 0.00361 -0.00001 113 3PX 0.00000 0.00081 0.00000 0.00063 -0.00001 114 3PY -0.00331 0.00001 0.00683 -0.00001 0.00564 115 3PZ 0.00000 0.01908 -0.00002 -0.00094 0.00004 116 4XX 0.00000 -0.00934 0.00001 0.01750 0.00001 117 4YY 0.00000 0.00037 0.00000 0.00288 0.00000 118 4ZZ 0.00000 0.00943 -0.00001 -0.02089 -0.00001 119 4XY 0.00589 0.00001 0.00906 0.00000 0.00711 120 4XZ 0.00000 -0.00149 0.00000 0.00506 0.00000 121 4YZ 0.00778 0.00002 0.01525 0.00000 0.00790 122 16 H 1S 0.00001 -0.05028 0.00007 0.09552 0.00006 123 2S 0.00001 -0.05292 0.00007 0.12328 0.00010 124 17 H 1S 0.00000 0.06042 -0.00008 -0.11234 -0.00005 125 2S 0.00000 0.07536 -0.00010 -0.15587 -0.00010 126 18 O 1S 0.00134 -0.00628 0.00298 0.00265 -0.00170 127 2S 0.00104 0.01285 -0.00592 -0.00660 0.00134 128 2PX -0.10736 -0.06775 -0.15772 0.12464 -0.09394 129 2PY -0.00247 -0.03664 0.05827 -0.00374 -0.00847 130 2PZ -0.11460 -0.07076 -0.25864 0.20791 -0.10096 131 3S -0.03141 0.02669 -0.01304 -0.01131 0.01668 132 3PX -0.08329 -0.04820 -0.11575 0.09186 -0.07841 133 3PY -0.00892 -0.02574 0.03884 -0.00053 -0.00212 134 3PZ -0.07666 -0.04885 -0.18069 0.15338 -0.08682 135 4XX -0.00119 -0.00388 -0.00493 0.00583 0.00209 136 4YY 0.00103 -0.00176 0.00249 0.00026 -0.00094 137 4ZZ 0.00289 0.00237 0.00285 -0.00482 -0.00440 138 4XY -0.00481 -0.00120 -0.00527 0.00379 -0.00315 139 4XZ -0.00010 -0.00098 -0.00005 0.00145 0.00100 140 4YZ -0.00405 -0.00348 -0.01054 0.00726 -0.00377 141 19 O 1S -0.00134 -0.00629 -0.00297 0.00265 0.00170 142 2S -0.00104 0.01288 0.00591 -0.00660 -0.00135 143 2PX 0.10742 -0.06741 0.15792 0.12469 0.09417 144 2PY -0.00250 0.03686 0.05813 0.00369 -0.00844 145 2PZ 0.11458 -0.07015 0.25884 0.20792 0.10124 146 3S 0.03139 0.02673 0.01298 -0.01128 -0.01663 147 3PX 0.08332 -0.04796 0.11589 0.09190 0.07860 148 3PY -0.00895 0.02589 0.03874 0.00048 -0.00210 149 3PZ 0.07664 -0.04842 0.18082 0.15338 0.08704 150 4XX 0.00119 -0.00387 0.00494 0.00583 -0.00210 151 4YY -0.00102 -0.00176 -0.00248 0.00026 0.00093 152 4ZZ -0.00289 0.00237 -0.00286 -0.00482 0.00440 153 4XY -0.00481 0.00119 -0.00528 -0.00379 -0.00315 154 4XZ 0.00009 -0.00098 0.00005 0.00144 -0.00100 155 4YZ -0.00405 0.00345 -0.01055 -0.00726 -0.00377 156 20 C 1S -0.00016 0.00380 -0.00901 -0.01513 -0.00016 157 2S 0.00738 -0.00510 0.01949 0.03735 0.00371 158 2PX 0.01923 -0.04847 0.07265 0.03247 -0.09292 159 2PY 0.00128 -0.07872 0.02436 0.00965 0.01853 160 2PZ 0.03746 -0.02111 0.02589 -0.02111 -0.12468 161 3S -0.05059 -0.01183 0.02256 0.04466 -0.00474 162 3PX 0.04627 -0.03457 0.05571 0.01776 -0.08199 163 3PY 0.03061 -0.02213 0.02043 0.01427 -0.01624 164 3PZ -0.01066 -0.02145 0.02814 0.00266 -0.08339 165 4XX -0.00264 0.00296 -0.01220 -0.01632 -0.01172 166 4YY -0.00038 0.00273 0.00194 0.00362 0.00295 167 4ZZ 0.00235 -0.00592 0.00810 0.00976 0.00494 168 4XY 0.00180 0.00107 0.00436 0.00209 -0.00586 169 4XZ -0.00246 0.00246 -0.00150 -0.00445 -0.00735 170 4YZ 0.00297 0.00334 0.00199 -0.00135 -0.00941 171 21 H 1S -0.00992 -0.03760 0.02571 0.04693 0.07628 172 2S -0.02418 -0.03563 0.02104 0.03845 0.09245 173 22 C 1S 0.00017 0.00381 0.00900 -0.01513 0.00017 174 2S -0.00739 -0.00512 -0.01949 0.03736 -0.00373 175 2PX -0.01924 -0.04866 -0.07245 0.03249 0.09259 176 2PY 0.00126 0.07877 0.02412 -0.00965 0.01866 177 2PZ -0.03745 -0.02120 -0.02576 -0.02110 0.12443 178 3S 0.05056 -0.01184 -0.02252 0.04467 0.00462 179 3PX -0.04628 -0.03468 -0.05557 0.01773 0.08178 180 3PY 0.03061 0.02218 0.02036 -0.01427 -0.01613 181 3PZ 0.01067 -0.02156 -0.02803 0.00267 0.08322 182 4XX 0.00264 0.00299 0.01220 -0.01632 0.01170 183 4YY 0.00038 0.00272 -0.00194 0.00362 -0.00294 184 4ZZ -0.00235 -0.00594 -0.00809 0.00976 -0.00492 185 4XY 0.00180 -0.00106 0.00437 -0.00209 -0.00588 186 4XZ 0.00245 0.00246 0.00150 -0.00446 0.00735 187 4YZ 0.00297 -0.00333 0.00200 0.00135 -0.00942 188 23 H 1S 0.00992 -0.03764 -0.02562 0.04693 -0.07627 189 2S 0.02419 -0.03568 -0.02095 0.03844 -0.09237 41 42 43 44 45 O V V V V Eigenvalues -- -0.18388 0.00073 0.01775 0.08054 0.10705 1 1 C 1S 0.00398 0.03019 -0.00626 0.02368 -0.04328 2 2S -0.01948 -0.04866 0.03743 -0.04804 0.06347 3 2PX -0.05443 0.28151 0.00265 0.00670 -0.05134 4 2PY -0.01072 0.10505 -0.01542 -0.07199 0.07519 5 2PZ -0.03143 0.18264 -0.00830 0.00455 -0.01298 6 3S 0.04633 -0.24705 -0.11654 -0.26044 0.60257 7 3PX -0.01736 0.38311 -0.00954 0.01942 -0.16832 8 3PY -0.04388 0.13125 0.03222 -0.17699 0.22792 9 3PZ -0.05054 0.22321 -0.04333 0.05102 0.05707 10 4XX 0.01185 0.00132 -0.02180 -0.00081 -0.00393 11 4YY -0.00224 0.00136 0.00320 0.00838 -0.00760 12 4ZZ -0.00620 0.00798 0.01499 -0.00274 0.00147 13 4XY 0.00185 0.00563 -0.00053 -0.00218 -0.00101 14 4XZ 0.00693 0.00495 -0.01099 0.00660 0.00196 15 4YZ 0.00022 0.00439 -0.00076 -0.00395 -0.00099 16 2 H 1S -0.01129 0.00475 0.01069 0.03022 -0.02217 17 2S -0.00860 0.03971 0.02193 0.42959 -0.59412 18 3 C 1S 0.00455 -0.00373 0.00322 0.02125 -0.01233 19 2S -0.01472 -0.00403 -0.00979 -0.04978 0.00869 20 2PX 0.18163 -0.08209 -0.23054 -0.03826 0.07394 21 2PY 0.01882 -0.02892 -0.00045 -0.03246 0.04720 22 2PZ 0.13902 -0.09009 -0.19057 0.01490 -0.06611 23 3S -0.04381 0.06148 0.03930 -0.22495 0.31255 24 3PX 0.15169 -0.13812 -0.35157 -0.08757 0.14564 25 3PY 0.00042 -0.01260 -0.04978 -0.05460 0.07696 26 3PZ 0.10972 -0.13774 -0.21715 0.06479 -0.12258 27 4XX 0.00379 -0.01460 -0.00098 -0.00093 0.00349 28 4YY -0.00220 0.00277 0.00166 -0.00396 -0.00225 29 4ZZ -0.00317 0.00822 0.00074 0.00495 -0.00277 30 4XY -0.00566 0.00625 -0.01261 0.00461 -0.00560 31 4XZ 0.00079 0.00681 -0.00088 -0.00211 0.00101 32 4YZ -0.00698 0.01320 -0.01086 -0.00539 0.00609 33 4 C 1S 0.00456 -0.00373 -0.00320 0.02126 -0.01235 34 2S -0.01476 -0.00403 0.00977 -0.04979 0.00875 35 2PX 0.18147 -0.08191 0.23063 -0.03834 0.07394 36 2PY -0.01871 0.02889 -0.00039 0.03247 -0.04717 37 2PZ 0.13879 -0.08997 0.19067 0.01482 -0.06599 38 3S -0.04376 0.06141 -0.03942 -0.22486 0.31250 39 3PX 0.15152 -0.13784 0.35172 -0.08775 0.14564 40 3PY -0.00028 0.01250 -0.04971 0.05465 -0.07710 41 3PZ 0.10955 -0.13762 0.21733 0.06473 -0.12232 42 4XX 0.00381 -0.01460 0.00100 -0.00093 0.00350 43 4YY -0.00220 0.00276 -0.00168 -0.00395 -0.00227 44 4ZZ -0.00318 0.00823 -0.00075 0.00495 -0.00277 45 4XY 0.00567 -0.00625 -0.01260 -0.00460 0.00560 46 4XZ 0.00079 0.00682 0.00088 -0.00211 0.00100 47 4YZ 0.00699 -0.01321 -0.01084 0.00540 -0.00609 48 5 C 1S 0.00396 0.03019 0.00624 0.02367 -0.04327 49 2S -0.01943 -0.04869 -0.03741 -0.04802 0.06350 50 2PX -0.05481 0.28153 -0.00293 0.00674 -0.05153 51 2PY 0.01082 -0.10502 -0.01530 0.07197 -0.07487 52 2PZ -0.03164 0.18271 0.00814 0.00455 -0.01305 53 3S 0.04642 -0.24687 0.11674 -0.26058 0.60203 54 3PX -0.01764 0.38314 0.00915 0.01939 -0.16875 55 3PY 0.04390 -0.13118 0.03244 0.17687 -0.22707 56 3PZ -0.05074 0.22332 0.04309 0.05097 0.05717 57 4XX 0.01183 0.00133 0.02179 -0.00082 -0.00393 58 4YY -0.00224 0.00136 -0.00319 0.00838 -0.00759 59 4ZZ -0.00619 0.00797 -0.01499 -0.00274 0.00146 60 4XY -0.00185 -0.00563 -0.00053 0.00218 0.00103 61 4XZ 0.00693 0.00497 0.01099 0.00660 0.00196 62 4YZ -0.00023 -0.00439 -0.00076 0.00394 0.00101 63 6 H 1S -0.01130 0.00475 -0.01067 0.03021 -0.02212 64 2S -0.00867 0.03964 -0.02183 0.42953 -0.59296 65 7 C 1S 0.01203 -0.01464 -0.01792 0.05154 0.00796 66 2S -0.02637 0.02480 0.03458 -0.07539 -0.00400 67 2PX -0.01767 0.01046 0.02751 0.10269 0.10074 68 2PY 0.00888 -0.01824 0.03104 -0.05147 -0.02425 69 2PZ 0.04951 -0.01909 -0.06193 -0.08204 0.01945 70 3S -0.04369 0.14746 0.17721 -0.70376 -0.22465 71 3PX -0.01544 0.01413 0.05649 0.19520 0.21464 72 3PY 0.00388 0.01418 0.05446 -0.18417 -0.14202 73 3PZ 0.04322 -0.02022 -0.06257 -0.15159 0.10152 74 4XX 0.00155 0.00610 -0.00269 0.01094 -0.00018 75 4YY -0.00248 0.00555 0.00060 -0.00341 -0.00088 76 4ZZ 0.00328 -0.01483 0.00025 0.00201 -0.00132 77 4XY 0.00015 0.00606 0.00139 -0.00359 -0.00206 78 4XZ 0.00309 -0.01387 -0.00163 -0.00073 -0.00197 79 4YZ 0.00107 -0.00283 -0.00267 0.00711 -0.00865 80 8 H 1S 0.00195 0.02785 -0.01085 0.04180 0.01074 81 2S -0.01964 0.03952 -0.02211 0.66025 0.31628 82 9 H 1S 0.01843 -0.06299 -0.01138 0.01102 -0.02098 83 2S 0.04698 -0.21227 -0.10022 0.30779 -0.21612 84 10 C 1S 0.01203 -0.01462 0.01794 0.05156 0.00801 85 2S -0.02636 0.02477 -0.03462 -0.07541 -0.00400 86 2PX -0.01752 0.01044 -0.02749 0.10276 0.10089 87 2PY -0.00884 0.01825 0.03105 0.05146 0.02443 88 2PZ 0.04953 -0.01906 0.06191 -0.08212 0.01934 89 3S -0.04360 0.14722 -0.17750 -0.70408 -0.22576 90 3PX -0.01536 0.01411 -0.05650 0.19539 0.21511 91 3PY -0.00384 -0.01415 0.05452 0.18414 0.14227 92 3PZ 0.04324 -0.02020 0.06252 -0.15194 0.10130 93 4XX 0.00154 0.00610 0.00269 0.01094 -0.00017 94 4YY -0.00248 0.00556 -0.00061 -0.00341 -0.00089 95 4ZZ 0.00330 -0.01484 -0.00023 0.00202 -0.00130 96 4XY -0.00016 -0.00607 0.00139 0.00359 0.00206 97 4XZ 0.00311 -0.01387 0.00164 -0.00073 -0.00196 98 4YZ -0.00107 0.00282 -0.00267 -0.00710 0.00865 99 11 H 1S 0.00185 0.02786 0.01084 0.04181 0.01073 100 2S -0.01981 0.03956 0.02218 0.66067 0.31711 101 12 H 1S 0.01855 -0.06299 0.01144 0.01102 -0.02089 102 2S 0.04714 -0.21219 0.10053 0.30785 -0.21571 103 13 H 1S 0.00782 -0.03011 0.00456 0.02666 -0.01574 104 2S 0.01328 -0.08529 0.05748 0.33450 -0.44826 105 14 H 1S 0.00786 -0.03011 -0.00452 0.02667 -0.01570 106 2S 0.01335 -0.08534 -0.05733 0.33456 -0.44803 107 15 C 1S -0.00709 0.00104 0.00001 0.05938 0.04109 108 2S 0.02008 0.00540 -0.00002 -0.10578 -0.05733 109 2PX 0.06793 -0.00190 0.00000 0.08459 0.06574 110 2PY 0.00001 -0.00001 -0.09616 0.00003 -0.00040 111 2PZ 0.02477 -0.01851 -0.00001 -0.19360 -0.14980 112 3S 0.02805 -0.04127 -0.00003 -0.81311 -0.68539 113 3PX 0.00482 0.00382 0.00003 0.20875 0.14905 114 3PY 0.00002 -0.00002 -0.17136 0.00008 -0.00087 115 3PZ -0.05087 -0.02711 -0.00004 -0.46181 -0.39359 116 4XX -0.01733 0.00087 0.00000 0.01000 0.00288 117 4YY 0.00140 -0.00405 0.00000 0.00025 -0.00461 118 4ZZ 0.01575 0.00310 0.00000 0.00730 0.00789 119 4XY 0.00001 0.00001 0.01259 0.00000 0.00002 120 4XZ -0.00338 -0.00046 0.00000 0.00992 0.00572 121 4YZ 0.00000 0.00000 0.00399 0.00000 -0.00002 122 16 H 1S -0.08508 0.00080 0.00000 0.04154 0.03564 123 2S -0.14171 -0.00771 0.00004 0.45495 0.34811 124 17 H 1S 0.07145 0.01649 0.00000 0.04044 0.04856 125 2S 0.13479 0.08399 0.00002 0.85650 0.76479 126 18 O 1S 0.00654 -0.01032 0.02213 0.01235 -0.01315 127 2S -0.00525 0.01805 -0.04549 -0.03256 0.02434 128 2PX -0.18261 0.00067 -0.10001 -0.01270 0.08426 129 2PY 0.01590 0.02185 -0.03220 -0.01654 0.03230 130 2PZ -0.19931 -0.09642 -0.07155 -0.00383 -0.02195 131 3S -0.07243 0.11113 -0.17573 -0.10987 0.14597 132 3PX -0.15826 0.00798 -0.08851 -0.03395 0.10011 133 3PY 0.00397 0.04214 -0.03144 -0.07062 0.06710 134 3PZ -0.15783 -0.11460 -0.08179 0.02862 -0.00727 135 4XX 0.00467 0.00062 0.01654 -0.00368 -0.00395 136 4YY 0.00361 -0.00041 0.00023 -0.00128 -0.00239 137 4ZZ 0.00188 -0.00697 -0.00278 0.00114 -0.00093 138 4XY -0.00659 0.00140 -0.00224 -0.00034 -0.00355 139 4XZ 0.00028 -0.00164 -0.00178 0.01061 0.00417 140 4YZ -0.00263 0.00117 -0.00209 -0.00273 -0.00300 141 19 O 1S 0.00655 -0.01033 -0.02212 0.01235 -0.01329 142 2S -0.00524 0.01807 0.04547 -0.03257 0.02455 143 2PX -0.18248 0.00077 0.10000 -0.01273 0.08405 144 2PY -0.01586 -0.02187 -0.03218 0.01653 -0.03248 145 2PZ -0.19914 -0.09634 0.07160 -0.00384 -0.02184 146 3S -0.07250 0.11114 0.17562 -0.10997 0.14772 147 3PX -0.15816 0.00807 0.08850 -0.03400 0.09985 148 3PY -0.00393 -0.04213 -0.03139 0.07060 -0.06759 149 3PZ -0.15767 -0.11451 0.08186 0.02858 -0.00714 150 4XX 0.00467 0.00060 -0.01654 -0.00366 -0.00400 151 4YY 0.00361 -0.00041 -0.00023 -0.00127 -0.00242 152 4ZZ 0.00189 -0.00696 0.00278 0.00114 -0.00100 153 4XY 0.00659 -0.00141 -0.00224 0.00034 0.00354 154 4XZ 0.00028 -0.00164 0.00179 0.01060 0.00418 155 4YZ 0.00263 -0.00117 -0.00209 0.00273 0.00300 156 20 C 1S -0.01745 -0.01212 0.05088 0.01345 -0.00944 157 2S 0.03012 0.03381 -0.10485 -0.03749 -0.00238 158 2PX 0.20562 0.18543 -0.19878 -0.00462 0.09253 159 2PY 0.06896 0.02697 -0.07518 -0.03203 0.06613 160 2PZ 0.17350 0.11068 -0.19159 0.03913 -0.14821 161 3S 0.12665 0.01956 -0.28762 -0.15228 0.34126 162 3PX 0.12509 0.25844 -0.26968 -0.06631 0.19399 163 3PY 0.07525 0.01023 -0.26145 -0.05902 0.16173 164 3PZ 0.14056 0.10457 -0.11112 0.10034 -0.33582 165 4XX 0.00646 -0.00430 0.00569 0.00222 0.00590 166 4YY 0.00030 0.00072 0.00299 0.00003 -0.00772 167 4ZZ -0.00906 -0.00409 0.00519 0.00181 -0.00164 168 4XY -0.00979 -0.01637 -0.00934 0.00053 -0.00537 169 4XZ 0.00418 -0.01560 -0.00619 0.00103 -0.00493 170 4YZ -0.01168 -0.01163 -0.00717 -0.00335 0.01752 171 21 H 1S -0.00359 0.02733 0.04784 0.00989 -0.05367 172 2S -0.04078 0.06559 0.36561 0.28086 -0.72990 173 22 C 1S -0.01746 -0.01218 -0.05086 0.01345 -0.00939 174 2S 0.03014 0.03394 0.10479 -0.03749 -0.00245 175 2PX 0.20575 0.18569 0.19860 -0.00466 0.09203 176 2PY -0.06891 -0.02699 -0.07517 0.03204 -0.06623 177 2PZ 0.17368 0.11093 0.19151 0.03908 -0.14816 178 3S 0.12669 0.01986 0.28754 -0.15225 0.34047 179 3PX 0.12523 0.25880 0.26944 -0.06639 0.19303 180 3PY -0.07528 -0.01039 -0.26138 0.05906 -0.16203 181 3PZ 0.14064 0.10473 0.11104 0.10029 -0.33545 182 4XX 0.00647 -0.00430 -0.00569 0.00222 0.00591 183 4YY 0.00030 0.00072 -0.00299 0.00003 -0.00769 184 4ZZ -0.00907 -0.00410 -0.00518 0.00181 -0.00165 185 4XY 0.00979 0.01635 -0.00935 -0.00053 0.00540 186 4XZ 0.00419 -0.01560 0.00621 0.00103 -0.00491 187 4YZ 0.01167 0.01162 -0.00718 0.00336 -0.01753 188 23 H 1S -0.00370 0.02724 -0.04786 0.00990 -0.05373 189 2S -0.04094 0.06518 -0.36557 0.28086 -0.72941 46 47 48 49 50 V V V V V Eigenvalues -- 0.11390 0.12098 0.12597 0.13278 0.14452 1 1 C 1S -0.00063 -0.00018 -0.00231 0.01035 -0.04922 2 2S 0.00367 -0.00865 0.01193 -0.02383 0.06801 3 2PX 0.00523 0.04227 -0.19763 -0.00025 -0.14962 4 2PY -0.03358 0.07531 -0.16589 -0.03941 0.13498 5 2PZ -0.00366 -0.01650 -0.10575 0.02374 -0.08599 6 3S -0.02093 0.05991 -0.11315 -0.12060 0.86262 7 3PX -0.06052 0.08330 -0.29427 0.09040 -0.31382 8 3PY -0.11735 0.17246 -0.42578 -0.08136 0.43381 9 3PZ 0.04772 0.06945 -0.13870 0.16404 -0.05138 10 4XX -0.00290 0.00493 0.00619 -0.00138 -0.00492 11 4YY 0.00085 -0.00814 0.00498 0.01024 0.00019 12 4ZZ 0.00149 0.00112 -0.01368 -0.00740 -0.00826 13 4XY -0.00221 0.01158 -0.01128 0.00400 -0.00341 14 4XZ -0.00320 -0.00462 -0.00435 0.00033 -0.00911 15 4YZ 0.00007 -0.00088 -0.00996 0.00513 0.00141 16 2 H 1S 0.00390 -0.02845 0.04206 0.03305 -0.00059 17 2S 0.14022 -0.26398 0.54335 0.27504 -0.92224 18 3 C 1S -0.00419 -0.03494 -0.01114 0.02236 -0.02786 19 2S 0.01526 0.04999 0.03053 -0.05153 0.05182 20 2PX -0.06969 0.04714 0.13792 -0.04246 0.09710 21 2PY 0.00083 0.04866 -0.03635 -0.02943 0.05043 22 2PZ -0.05106 -0.10395 0.18528 0.05466 -0.00117 23 3S 0.01795 0.55631 -0.06266 -0.27930 0.57259 24 3PX -0.08315 0.11699 0.23819 -0.10967 0.33562 25 3PY 0.01740 0.19407 0.01607 -0.09742 -0.06648 26 3PZ -0.07521 -0.20688 0.30859 0.12405 -0.08975 27 4XX -0.00093 -0.00629 0.00911 0.00578 0.00388 28 4YY -0.00026 0.00443 -0.00999 -0.00438 0.00482 29 4ZZ 0.00143 -0.00543 -0.00438 -0.00074 -0.00644 30 4XY -0.00317 -0.00632 0.00753 0.00922 0.00276 31 4XZ -0.00273 0.00425 -0.00421 -0.00014 -0.00280 32 4YZ -0.00274 0.01038 0.00398 -0.00226 0.00037 33 4 C 1S 0.00414 -0.03494 0.01110 0.02237 0.02785 34 2S -0.01521 0.04998 -0.03042 -0.05155 -0.05176 35 2PX 0.06985 0.04701 -0.13776 -0.04274 -0.09724 36 2PY 0.00072 -0.04873 -0.03652 0.02935 0.05045 37 2PZ 0.05085 -0.10407 -0.18541 0.05426 0.00090 38 3S -0.01701 0.55638 0.06314 -0.27919 -0.57270 39 3PX 0.08354 0.11680 -0.23774 -0.11002 -0.33567 40 3PY 0.01715 -0.19423 0.01577 0.09741 -0.06643 41 3PZ 0.07479 -0.20705 -0.30894 0.12331 0.08947 42 4XX 0.00093 -0.00630 -0.00910 0.00576 -0.00390 43 4YY 0.00026 0.00443 0.01000 -0.00435 -0.00481 44 4ZZ -0.00144 -0.00542 0.00438 -0.00073 0.00646 45 4XY -0.00316 0.00633 0.00755 -0.00921 0.00275 46 4XZ 0.00273 0.00425 0.00421 -0.00013 0.00279 47 4YZ -0.00276 -0.01038 0.00397 0.00227 0.00036 48 5 C 1S 0.00053 -0.00016 0.00222 0.01035 0.04923 49 2S -0.00354 -0.00868 -0.01178 -0.02385 -0.06805 50 2PX -0.00532 0.04241 0.19750 0.00011 0.14984 51 2PY -0.03378 -0.07540 -0.16595 0.03907 0.13500 52 2PZ 0.00364 -0.01642 0.10575 0.02389 0.08603 53 3S 0.02253 0.05989 0.11451 -0.12012 -0.86235 54 3PX 0.06015 0.08346 0.29376 0.09091 0.31416 55 3PY -0.11786 -0.17257 -0.42587 0.08059 0.43396 56 3PZ -0.04740 0.06967 0.13857 0.16426 0.05159 57 4XX 0.00290 0.00493 -0.00620 -0.00139 0.00493 58 4YY -0.00087 -0.00815 -0.00501 0.01022 -0.00019 59 4ZZ -0.00149 0.00113 0.01370 -0.00737 0.00825 60 4XY -0.00221 -0.01159 -0.01127 -0.00402 -0.00341 61 4XZ 0.00320 -0.00461 0.00435 0.00033 0.00912 62 4YZ 0.00007 0.00088 -0.00994 -0.00515 0.00141 63 6 H 1S -0.00395 -0.02848 -0.04211 0.03297 0.00058 64 2S -0.14164 -0.26415 -0.54445 0.27382 0.92248 65 7 C 1S 0.01780 0.02315 -0.00009 0.03084 0.00116 66 2S -0.00104 -0.02357 0.01641 -0.03832 -0.02014 67 2PX 0.04855 -0.12682 -0.01363 -0.13201 -0.03697 68 2PY -0.01315 -0.03618 -0.09474 -0.05363 0.02941 69 2PZ -0.02589 -0.14563 -0.00784 -0.06915 0.04433 70 3S -0.38225 -0.46554 -0.11639 -0.52064 0.10384 71 3PX 0.16415 -0.35175 -0.06069 -0.34924 -0.13653 72 3PY 0.01207 -0.17268 -0.16556 -0.14184 -0.13985 73 3PZ -0.01013 -0.36974 0.01701 -0.17224 0.08225 74 4XX 0.00190 0.00575 -0.00079 0.00082 -0.00717 75 4YY 0.00218 0.00072 -0.00945 0.00113 0.00367 76 4ZZ 0.00267 -0.00179 0.01318 0.00381 0.00037 77 4XY 0.00156 0.01242 -0.00481 0.00259 -0.00208 78 4XZ 0.00161 0.01253 0.00906 -0.00072 0.00760 79 4YZ -0.00068 0.00386 0.00213 0.00434 0.00041 80 8 H 1S 0.00047 -0.03315 -0.02159 -0.01126 -0.03045 81 2S 0.27635 -0.16484 0.00133 -0.10889 -0.20824 82 9 H 1S 0.00819 0.06617 0.05440 0.02684 0.03308 83 2S 0.03677 0.92673 0.26990 0.74655 0.09223 84 10 C 1S -0.01774 0.02317 0.00002 0.03082 -0.00105 85 2S 0.00099 -0.02357 -0.01631 -0.03833 0.02003 86 2PX -0.04834 -0.12684 0.01407 -0.13203 0.03702 87 2PY -0.01305 0.03605 -0.09483 0.05339 0.02963 88 2PZ 0.02588 -0.14568 0.00813 -0.06913 -0.04452 89 3S 0.38114 -0.46600 0.11731 -0.52023 -0.10584 90 3PX -0.16377 -0.35180 0.06177 -0.34929 0.13675 91 3PY 0.01258 0.17230 -0.16577 0.14144 -0.13929 92 3PZ 0.01030 -0.36979 -0.01612 -0.17212 -0.08256 93 4XX -0.00189 0.00576 0.00077 0.00082 0.00719 94 4YY -0.00218 0.00072 0.00945 0.00114 -0.00366 95 4ZZ -0.00267 -0.00179 -0.01318 0.00378 -0.00037 96 4XY 0.00156 -0.01241 -0.00480 -0.00259 -0.00207 97 4XZ -0.00161 0.01253 -0.00907 -0.00074 -0.00762 98 4YZ -0.00066 -0.00386 0.00214 -0.00433 0.00041 99 11 H 1S -0.00045 -0.03315 0.02162 -0.01123 0.03054 100 2S -0.27549 -0.16464 -0.00078 -0.10911 0.20978 101 12 H 1S -0.00821 0.06616 -0.05451 0.02674 -0.03311 102 2S -0.03676 0.92676 -0.27217 0.74595 -0.09125 103 13 H 1S 0.01257 -0.05186 0.00120 0.02788 0.00133 104 2S -0.00389 -0.72329 0.13495 0.45044 -0.50749 105 14 H 1S -0.01262 -0.05187 -0.00122 0.02788 -0.00128 106 2S 0.00253 -0.72344 -0.13603 0.44999 0.50730 107 15 C 1S 0.00004 0.01471 0.00006 -0.04308 -0.00015 108 2S -0.00007 -0.04619 -0.00010 0.07877 0.00023 109 2PX 0.00010 0.09831 0.00002 -0.02239 -0.00052 110 2PY 0.43294 -0.00014 -0.01813 0.00005 -0.01989 111 2PZ -0.00008 0.02282 -0.00010 0.01507 -0.00030 112 3S -0.00073 -0.20003 -0.00095 0.57829 0.00230 113 3PX 0.00025 0.34928 -0.00005 -0.00150 -0.00136 114 3PY 1.04267 -0.00037 -0.09280 0.00009 -0.03463 115 3PZ -0.00026 0.07384 -0.00027 0.02643 -0.00076 116 4XX 0.00000 0.00429 0.00000 0.00281 -0.00003 117 4YY 0.00000 -0.00067 0.00001 -0.01276 0.00001 118 4ZZ 0.00001 -0.00127 0.00000 0.00092 -0.00002 119 4XY -0.02223 0.00001 0.00776 0.00000 0.00158 120 4XZ 0.00001 0.00677 0.00000 0.00160 0.00001 121 4YZ 0.02401 -0.00001 0.00033 0.00000 0.00670 122 16 H 1S 0.00003 0.02218 -0.00001 0.01550 -0.00016 123 2S 0.00050 0.52680 0.00030 -0.27006 -0.00323 124 17 H 1S 0.00002 -0.00284 0.00002 0.00221 -0.00008 125 2S 0.00073 -0.06700 0.00077 -0.30552 -0.00001 126 18 O 1S -0.07602 0.01472 0.00061 -0.02381 0.00103 127 2S 0.10869 -0.02769 -0.00831 0.05229 0.00483 128 2PX -0.10750 -0.05881 -0.02817 0.13342 -0.01907 129 2PY 0.11963 -0.04737 -0.03587 0.02686 0.02958 130 2PZ 0.06638 0.00081 -0.03163 -0.09908 -0.07979 131 3S 0.88451 -0.17534 0.05480 0.24706 -0.04758 132 3PX -0.16135 -0.09863 0.00161 0.22422 -0.04696 133 3PY 0.25974 -0.08100 -0.00775 0.06582 -0.00381 134 3PZ 0.10452 0.00203 -0.06812 -0.15251 -0.11338 135 4XX -0.03185 0.00400 0.00902 -0.00293 0.00469 136 4YY -0.01264 -0.00053 -0.00473 -0.00126 0.00419 137 4ZZ -0.03538 0.00485 -0.00461 -0.00105 -0.00610 138 4XY -0.00065 0.00353 0.00320 -0.00324 -0.00329 139 4XZ 0.01107 0.00575 -0.00501 -0.00130 0.00227 140 4YZ 0.00188 0.00289 -0.00218 0.00102 0.00013 141 19 O 1S 0.07604 0.01468 -0.00058 -0.02379 -0.00086 142 2S -0.10872 -0.02762 0.00825 0.05227 -0.00507 143 2PX 0.10751 -0.05888 0.02801 0.13351 0.01877 144 2PY 0.11964 0.04729 -0.03587 -0.02688 0.02983 145 2PZ -0.06631 0.00090 0.03189 -0.09909 0.08021 146 3S -0.88474 -0.17480 -0.05514 0.24662 0.04558 147 3PX 0.16128 -0.09874 -0.00195 0.22426 0.04658 148 3PY 0.25975 0.08083 -0.00777 -0.06570 -0.00338 149 3PZ -0.10435 0.00219 0.06854 -0.15248 0.11415 150 4XX 0.03185 0.00398 -0.00901 -0.00293 -0.00461 151 4YY 0.01264 -0.00053 0.00474 -0.00125 -0.00415 152 4ZZ 0.03540 0.00483 0.00462 -0.00103 0.00617 153 4XY -0.00065 -0.00353 0.00320 0.00324 -0.00325 154 4XZ -0.01106 0.00576 0.00501 -0.00129 -0.00229 155 4YZ 0.00188 -0.00290 -0.00217 -0.00102 0.00013 156 20 C 1S -0.01372 -0.00071 0.05642 0.00415 -0.02142 157 2S 0.04372 -0.02141 -0.10852 -0.02747 0.02815 158 2PX -0.19187 -0.03703 -0.17151 0.12097 -0.14919 159 2PY 0.07833 0.00641 -0.05245 0.04439 -0.00429 160 2PZ 0.02138 0.04341 -0.08138 -0.19491 -0.20570 161 3S 0.00160 0.03909 -0.62205 0.18137 0.43071 162 3PX -0.29908 -0.07548 -0.44383 0.33574 -0.15901 163 3PY 0.23111 0.00267 -0.04910 0.09230 0.07156 164 3PZ -0.00416 0.09927 0.11550 -0.39041 -0.56185 165 4XX -0.00133 -0.00567 0.00783 0.00485 -0.00317 166 4YY 0.00823 -0.00156 0.00629 -0.01012 -0.00605 167 4ZZ -0.00396 0.00548 0.00575 0.00227 0.00462 168 4XY -0.01102 0.00250 -0.00541 -0.01729 -0.00491 169 4XZ 0.00592 0.00512 0.00373 -0.00606 0.00877 170 4YZ 0.00257 -0.01025 0.00000 0.01977 -0.00823 171 21 H 1S -0.04507 0.02732 0.02261 -0.06347 -0.00312 172 2S -0.19103 0.14278 0.55219 -0.66666 -0.67051 173 22 C 1S 0.01367 -0.00074 -0.05646 0.00403 0.02122 174 2S -0.04368 -0.02135 0.10862 -0.02725 -0.02776 175 2PX 0.19189 -0.03704 0.17131 0.12135 0.14875 176 2PY 0.07814 -0.00647 -0.05247 -0.04447 -0.00470 177 2PZ -0.02154 0.04350 0.08152 -0.19479 0.20592 178 3S -0.00051 0.03938 0.62239 0.18278 -0.42806 179 3PX 0.29914 -0.07540 0.44326 0.33674 0.15824 180 3PY 0.23063 -0.00279 -0.04921 -0.09227 0.07030 181 3PZ 0.00371 0.09930 -0.11525 -0.39076 0.56219 182 4XX 0.00134 -0.00567 -0.00783 0.00483 0.00314 183 4YY -0.00824 -0.00156 -0.00628 -0.01013 0.00609 184 4ZZ 0.00396 0.00548 -0.00576 0.00226 -0.00464 185 4XY -0.01102 -0.00250 -0.00545 0.01728 -0.00495 186 4XZ -0.00592 0.00512 -0.00372 -0.00607 -0.00872 187 4YZ 0.00255 0.01025 0.00001 -0.01977 -0.00820 188 23 H 1S 0.04500 0.02728 -0.02258 -0.06351 0.00311 189 2S 0.18954 0.14251 -0.55220 -0.66795 0.66878 51 52 53 54 55 V V V V V Eigenvalues -- 0.14638 0.16448 0.16839 0.17584 0.19158 1 1 C 1S -0.00927 -0.01197 -0.07112 -0.00909 -0.02474 2 2S 0.01577 0.01211 0.08388 0.03176 0.07336 3 2PX -0.03692 0.07401 0.03337 0.02468 0.01835 4 2PY 0.00069 0.00440 0.06357 0.09742 -0.05159 5 2PZ 0.00075 0.04911 0.09634 -0.03167 -0.03709 6 3S 0.10545 0.25126 1.26736 0.06864 -0.01501 7 3PX -0.01245 0.14628 0.14643 0.00390 0.07136 8 3PY 0.03457 -0.07429 0.21553 0.45334 0.20445 9 3PZ -0.08012 0.11312 0.17251 -0.34968 -0.13183 10 4XX -0.00376 0.00074 -0.00493 0.00215 -0.00561 11 4YY 0.00227 0.00088 0.00140 -0.00138 0.01032 12 4ZZ -0.00061 -0.00523 -0.01014 -0.00079 -0.00932 13 4XY -0.00058 -0.00148 0.00179 0.00318 0.00665 14 4XZ -0.00166 0.00230 0.00208 -0.00028 0.00638 15 4YZ 0.00219 0.00543 0.00521 -0.01193 -0.00571 16 2 H 1S 0.00810 0.00025 -0.01594 -0.00521 0.02687 17 2S -0.08556 0.00200 -0.72481 -0.54406 -0.09078 18 3 C 1S 0.01319 0.01412 0.03654 0.02844 0.07930 19 2S -0.02528 0.02037 -0.03022 -0.05209 -0.12162 20 2PX 0.00521 -0.07952 -0.05365 0.04734 -0.08954 21 2PY -0.02637 -0.04531 -0.09658 0.03312 -0.07081 22 2PZ 0.08181 -0.01752 0.01978 0.04722 0.08750 23 3S -0.25778 -0.40114 -0.77910 -0.29432 -1.03701 24 3PX -0.03742 -0.08648 -0.07051 -0.04227 -0.46143 25 3PY -0.11473 -0.14733 -0.36387 -0.03406 -0.31512 26 3PZ 0.11441 -0.00368 0.01958 0.21505 0.62848 27 4XX 0.00489 -0.00326 -0.00031 -0.00373 0.00721 28 4YY -0.00173 0.00482 0.00092 0.01232 0.00926 29 4ZZ -0.00276 0.00725 0.00676 -0.00116 0.00236 30 4XY -0.00010 0.00638 0.00261 0.00015 -0.00365 31 4XZ 0.00207 -0.00762 -0.00404 0.00164 -0.00494 32 4YZ -0.00437 0.00468 0.00798 0.00327 0.00471 33 4 C 1S 0.01330 0.01410 0.03648 -0.02846 -0.07924 34 2S -0.02548 0.02040 -0.03015 0.05217 0.12142 35 2PX 0.00480 -0.07936 -0.05354 -0.04741 0.08964 36 2PY 0.02659 0.04523 0.09655 0.03306 -0.07073 37 2PZ 0.08178 -0.01749 0.01972 -0.04728 -0.08719 38 3S -0.26008 -0.40074 -0.77795 0.29462 1.03644 39 3PX -0.03874 -0.08611 -0.07016 0.04227 0.46122 40 3PY 0.11452 0.14726 0.36392 -0.03437 -0.31474 41 3PZ 0.11468 -0.00375 0.01921 -0.21506 -0.62796 42 4XX 0.00488 -0.00326 -0.00031 0.00373 -0.00721 43 4YY -0.00174 0.00483 0.00090 -0.01231 -0.00928 44 4ZZ -0.00274 0.00724 0.00676 0.00116 -0.00237 45 4XY 0.00011 -0.00639 -0.00262 0.00014 -0.00362 46 4XZ 0.00208 -0.00762 -0.00404 -0.00165 0.00496 47 4YZ 0.00437 -0.00468 -0.00797 0.00328 0.00471 48 5 C 1S -0.00908 -0.01201 -0.07116 0.00914 0.02453 49 2S 0.01549 0.01217 0.08392 -0.03182 -0.07309 50 2PX -0.03632 0.07386 0.03318 -0.02465 -0.01846 51 2PY -0.00018 -0.00452 -0.06363 0.09752 -0.05188 52 2PZ 0.00107 0.04901 0.09632 0.03162 0.03724 53 3S 0.10219 0.25186 1.26817 -0.06955 0.01833 54 3PX -0.01117 0.14598 0.14602 -0.00391 -0.07220 55 3PY -0.03293 0.07383 -0.21565 0.45387 0.20306 56 3PZ -0.07987 0.11285 0.17283 0.34950 0.13220 57 4XX -0.00374 0.00074 -0.00493 -0.00215 0.00559 58 4YY 0.00227 0.00087 0.00139 0.00137 -0.01035 59 4ZZ -0.00057 -0.00523 -0.01014 0.00080 0.00931 60 4XY 0.00057 0.00148 -0.00179 0.00318 0.00665 61 4XZ -0.00162 0.00229 0.00208 0.00027 -0.00638 62 4YZ -0.00219 -0.00542 -0.00522 -0.01193 -0.00570 63 6 H 1S 0.00810 0.00026 -0.01596 0.00522 -0.02701 64 2S -0.08204 0.00113 -0.72552 0.54483 0.08775 65 7 C 1S -0.02367 0.00689 0.03509 -0.10384 -0.01873 66 2S 0.01930 -0.01799 -0.03688 0.07725 -0.00229 67 2PX -0.04201 0.01215 -0.08515 -0.00905 0.00681 68 2PY 0.05102 -0.00861 -0.04362 0.00152 -0.09566 69 2PZ 0.06259 0.07216 0.04921 0.10737 0.03251 70 3S 0.46153 -0.04058 -0.57199 2.09148 0.55303 71 3PX -0.15125 -0.04884 -0.28626 0.09454 -0.03347 72 3PY 0.12855 -0.01224 -0.25548 -0.36672 -0.40901 73 3PZ 0.12255 0.15560 0.21134 0.22330 -0.04345 74 4XX -0.00583 0.00291 -0.00236 -0.00366 0.00145 75 4YY -0.00267 -0.00104 -0.00234 -0.01319 -0.00983 76 4ZZ 0.00178 -0.00071 0.01051 -0.00365 0.00737 77 4XY 0.00457 0.00381 0.01026 0.00074 0.00072 78 4XZ 0.00176 -0.00107 -0.00626 0.00031 -0.00457 79 4YZ -0.00196 -0.00402 -0.01170 0.00114 0.00243 80 8 H 1S -0.03254 -0.00687 -0.02834 -0.00876 0.01757 81 2S -0.48543 -0.06389 -0.12911 -0.66733 0.03344 82 9 H 1S 0.01056 -0.00898 -0.00539 -0.01028 0.00918 83 2S -0.18293 -0.13346 0.31775 -0.86133 0.00911 84 10 C 1S -0.02367 0.00681 0.03519 0.10380 0.01877 85 2S 0.01937 -0.01794 -0.03697 -0.07722 0.00225 86 2PX -0.04186 0.01208 -0.08513 0.00906 -0.00684 87 2PY -0.05089 0.00861 0.04357 0.00143 -0.09571 88 2PZ 0.06245 0.07224 0.04916 -0.10732 -0.03223 89 3S 0.46105 -0.03895 -0.57373 -2.09086 -0.55391 90 3PX -0.15073 -0.04904 -0.28619 -0.09451 0.03329 91 3PY -0.12910 0.01268 0.25531 -0.36710 -0.40830 92 3PZ 0.12238 0.15578 0.21128 -0.22315 0.04428 93 4XX -0.00580 0.00290 -0.00236 0.00365 -0.00146 94 4YY -0.00268 -0.00105 -0.00232 0.01320 0.00982 95 4ZZ 0.00178 -0.00071 0.01051 0.00364 -0.00736 96 4XY -0.00458 -0.00380 -0.01027 0.00074 0.00069 97 4XZ 0.00173 -0.00106 -0.00625 -0.00030 0.00458 98 4YZ 0.00196 0.00402 0.01171 0.00113 0.00246 99 11 H 1S -0.03242 -0.00691 -0.02835 0.00873 -0.01771 100 2S -0.48470 -0.06473 -0.12860 0.66707 -0.03372 101 12 H 1S 0.01043 -0.00895 -0.00534 0.01029 -0.00916 102 2S -0.18326 -0.13385 0.31836 0.86092 -0.00917 103 13 H 1S 0.00118 0.03898 0.01836 -0.00827 0.05135 104 2S 0.32495 0.33826 0.63154 0.24862 1.39989 105 14 H 1S 0.00118 0.03897 0.01834 0.00831 -0.05146 106 2S 0.32694 0.33776 0.63069 -0.24886 -1.39869 107 15 C 1S 0.07709 -0.06206 0.07431 -0.00003 -0.00027 108 2S -0.11727 0.10688 -0.12225 0.00005 0.00046 109 2PX 0.28378 0.30327 -0.17975 0.00010 0.00024 110 2PY 0.00001 -0.00015 -0.00001 0.15182 -0.06064 111 2PZ 0.18150 -0.00584 0.01905 0.00005 -0.00056 112 3S -1.16915 0.57803 -0.91448 0.00030 0.00350 113 3PX 0.73350 0.83581 -0.54182 0.00033 0.00093 114 3PY 0.00005 -0.00033 -0.00006 0.24419 -0.06583 115 3PZ 0.45602 -0.04003 0.11133 0.00013 -0.00177 116 4XX 0.01254 -0.00290 -0.00447 0.00000 0.00002 117 4YY -0.00232 -0.00382 0.01987 0.00000 -0.00008 118 4ZZ 0.00641 -0.00061 -0.00849 -0.00001 0.00004 119 4XY 0.00000 0.00001 0.00000 -0.01055 0.00319 120 4XZ -0.00292 0.02107 -0.01076 0.00001 0.00005 121 4YZ 0.00002 -0.00001 0.00000 0.00410 0.00304 122 16 H 1S 0.07507 0.01842 -0.03595 0.00001 0.00009 123 2S 1.71960 0.63526 -0.14403 0.00026 -0.00151 124 17 H 1S 0.02852 -0.01651 -0.02121 -0.00002 0.00015 125 2S -0.11535 -0.51796 0.47352 -0.00042 0.00023 126 18 O 1S -0.03332 0.06785 -0.01617 -0.01222 0.00278 127 2S 0.04550 -0.08973 0.01466 -0.00155 -0.00031 128 2PX 0.03714 -0.07719 -0.10218 -0.05600 0.01859 129 2PY 0.05068 -0.17673 0.09890 0.03919 0.02151 130 2PZ -0.06998 0.03772 0.11573 0.01253 -0.05132 131 3S 0.39130 -0.89229 0.24995 0.24862 -0.06126 132 3PX 0.02445 -0.19219 -0.17018 -0.03803 0.00664 133 3PY 0.09065 -0.33480 0.22536 0.07490 -0.00295 134 3PZ -0.14475 0.06710 0.18151 0.03614 -0.06876 135 4XX -0.01738 0.02451 -0.00201 -0.01332 0.00334 136 4YY -0.00954 0.01809 -0.00866 -0.00726 0.00415 137 4ZZ -0.01399 0.02993 -0.00753 -0.00448 -0.00518 138 4XY 0.00821 -0.00686 0.00541 0.00261 -0.00396 139 4XZ 0.00483 0.00458 -0.00808 0.00513 0.00254 140 4YZ 0.00387 0.00884 -0.00288 -0.00746 0.00291 141 19 O 1S -0.03331 0.06782 -0.01618 0.01226 -0.00266 142 2S 0.04546 -0.08969 0.01467 0.00150 0.00017 143 2PX 0.03727 -0.07734 -0.10219 0.05594 -0.01771 144 2PY -0.05051 0.17661 -0.09892 0.03932 0.02257 145 2PZ -0.06971 0.03776 0.11571 -0.01246 0.05076 146 3S 0.39129 -0.89185 0.25007 -0.24922 0.05956 147 3PX 0.02472 -0.19240 -0.17019 0.03789 -0.00493 148 3PY -0.09055 0.33462 -0.22544 0.07512 -0.00089 149 3PZ -0.14435 0.06722 0.18148 -0.03597 0.06763 150 4XX -0.01739 0.02450 -0.00201 0.01334 -0.00330 151 4YY -0.00956 0.01809 -0.00867 0.00727 -0.00410 152 4ZZ -0.01396 0.02991 -0.00754 0.00450 0.00522 153 4XY -0.00822 0.00686 -0.00541 0.00261 -0.00394 154 4XZ 0.00481 0.00460 -0.00808 -0.00513 -0.00249 155 4YZ -0.00387 -0.00884 0.00287 -0.00748 0.00289 156 20 C 1S 0.03445 -0.05662 -0.01784 0.03430 -0.05028 157 2S -0.07196 0.09107 0.04374 -0.05065 0.07185 158 2PX 0.07509 -0.05496 -0.06609 -0.01821 -0.03744 159 2PY -0.06211 0.11926 0.06963 0.02982 0.00215 160 2PZ -0.03807 0.01816 0.06612 0.10777 -0.14105 161 3S -0.45555 0.93109 0.09776 -0.49387 0.83525 162 3PX 0.11042 -0.18747 -0.12434 -0.19037 0.07271 163 3PY -0.22006 0.47407 -0.00569 -0.07780 -0.04829 164 3PZ -0.05422 0.02272 0.12818 0.40410 -0.39438 165 4XX 0.00513 -0.00989 -0.00519 0.00030 -0.00431 166 4YY -0.00733 0.01045 -0.00223 0.01475 -0.00936 167 4ZZ 0.00442 -0.00381 0.00293 -0.00163 0.00093 168 4XY -0.00812 0.00085 0.01023 -0.00256 -0.00069 169 4XZ -0.00844 0.01377 0.00496 -0.00272 0.00670 170 4YZ 0.00350 -0.00840 -0.01300 0.00600 -0.00733 171 21 H 1S 0.00217 -0.01547 0.04974 0.01666 -0.02512 172 2S 0.30592 -0.73111 0.11194 0.61148 -0.73682 173 22 C 1S 0.03453 -0.05660 -0.01783 -0.03436 0.05056 174 2S -0.07205 0.09105 0.04370 0.05076 -0.07234 175 2PX 0.07571 -0.05516 -0.06621 0.01815 0.03767 176 2PY 0.06211 -0.11928 -0.06960 0.02972 0.00296 177 2PZ -0.03724 0.01801 0.06599 -0.10783 0.14122 178 3S -0.45714 0.93105 0.09791 0.49489 -0.83959 179 3PX 0.11115 -0.18779 -0.12457 0.19024 -0.07239 180 3PY 0.22039 -0.47408 0.00583 -0.07830 -0.04641 181 3PZ -0.05195 0.02229 0.12796 -0.40418 0.39453 182 4XX 0.00514 -0.00989 -0.00518 -0.00031 0.00432 183 4YY -0.00730 0.01046 -0.00223 -0.01474 0.00937 184 4ZZ 0.00441 -0.00380 0.00294 0.00163 -0.00091 185 4XY 0.00810 -0.00084 -0.01023 -0.00256 -0.00065 186 4XZ -0.00848 0.01377 0.00496 0.00273 -0.00670 187 4YZ -0.00353 0.00841 0.01300 0.00601 -0.00738 188 23 H 1S 0.00218 -0.01547 0.04975 -0.01667 0.02498 189 2S 0.30851 -0.73129 0.11188 -0.61246 0.74070 56 57 58 59 60 V V V V V Eigenvalues -- 0.19228 0.20307 0.22883 0.23536 0.24295 1 1 C 1S -0.04839 0.04751 0.01894 0.02593 0.04849 2 2S 0.06090 -0.07407 -0.02562 -0.04307 -0.05324 3 2PX -0.01629 0.01879 0.00832 0.02872 0.03392 4 2PY 0.06132 -0.11886 -0.09959 -0.01209 0.17824 5 2PZ 0.04029 -0.00364 0.08255 -0.00959 -0.19286 6 3S 0.78815 -0.50041 -0.32052 -0.41111 -0.90095 7 3PX -0.15624 0.09807 0.03900 0.39787 0.21948 8 3PY 0.26797 -0.70384 -0.47353 -0.13377 0.91518 9 3PZ 0.13525 0.03163 0.26251 0.00032 -0.85897 10 4XX -0.00310 -0.00248 0.00449 0.00601 0.00232 11 4YY -0.00420 0.00651 -0.00250 -0.00448 -0.00045 12 4ZZ -0.00275 0.00592 0.00185 0.00256 0.00502 13 4XY -0.00119 -0.00629 0.00386 0.01031 0.00164 14 4XZ 0.00017 -0.00496 -0.00854 -0.01281 -0.00080 15 4YZ -0.00030 0.00032 0.00841 0.00368 -0.00450 16 2 H 1S -0.03004 0.07845 0.00257 -0.02160 -0.01322 17 2S -0.64485 1.08448 0.67956 0.30334 -0.68629 18 3 C 1S 0.01238 -0.04038 -0.01696 0.00981 0.00725 19 2S -0.03321 0.11108 0.06524 0.00426 -0.00097 20 2PX 0.01129 0.00850 -0.00689 -0.06101 -0.07608 21 2PY -0.02620 -0.00167 0.03255 0.05391 -0.10075 22 2PZ 0.04555 -0.04028 0.02192 -0.00800 0.08295 23 3S -0.14459 0.15728 0.21924 -0.50997 -0.41676 24 3PX -0.03570 0.34120 0.01406 -0.07215 -0.26005 25 3PY -0.12458 0.23737 0.21151 0.29219 -0.33423 26 3PZ 0.05558 -0.42916 -0.08836 -0.05270 0.41997 27 4XX 0.00070 0.00334 0.00220 -0.00209 -0.00407 28 4YY -0.00271 -0.01130 0.00526 0.00611 0.01274 29 4ZZ 0.00074 0.00373 -0.00132 -0.00526 -0.00895 30 4XY -0.00507 0.00321 0.00846 -0.00182 -0.00851 31 4XZ 0.00208 -0.00145 -0.00355 0.00557 0.01196 32 4YZ 0.00319 -0.00497 -0.00306 -0.00092 -0.00206 33 4 C 1S 0.01284 0.04035 -0.01698 -0.00979 0.00724 34 2S -0.03396 -0.11105 0.06522 -0.00439 -0.00100 35 2PX 0.01073 -0.00852 -0.00666 0.06117 -0.07594 36 2PY 0.02661 -0.00171 -0.03246 0.05381 0.10086 37 2PZ 0.04598 0.04025 0.02194 0.00778 0.08283 38 3S -0.15028 -0.15684 0.22018 0.51030 -0.41605 39 3PX -0.03853 -0.34125 0.01454 0.07257 -0.25974 40 3PY 0.12665 0.23730 -0.21112 0.29206 0.33474 41 3PZ 0.05919 0.42910 -0.08832 0.05202 0.41961 42 4XX 0.00073 -0.00334 0.00221 0.00210 -0.00407 43 4YY -0.00266 0.01129 0.00525 -0.00615 0.01273 44 4ZZ 0.00076 -0.00373 -0.00131 0.00528 -0.00894 45 4XY 0.00510 0.00321 -0.00847 -0.00181 0.00851 46 4XZ 0.00206 0.00145 -0.00355 -0.00558 0.01195 47 4YZ -0.00322 -0.00497 0.00305 -0.00092 0.00206 48 5 C 1S -0.04857 -0.04742 0.01889 -0.02604 0.04844 49 2S 0.06134 0.07396 -0.02555 0.04322 -0.05318 50 2PX -0.01616 -0.01879 0.00822 -0.02877 0.03392 51 2PY -0.06113 -0.11876 0.09955 -0.01201 -0.17839 52 2PZ 0.04017 0.00359 0.08247 0.00972 -0.19277 53 3S 0.78865 0.49868 -0.31956 0.41304 -0.89997 54 3PX -0.15580 -0.09791 0.03817 -0.39827 0.21896 55 3PY -0.26964 -0.70356 0.47321 -0.13329 -0.91581 56 3PZ 0.13473 -0.03162 0.26198 0.00056 -0.85870 57 4XX -0.00313 0.00249 0.00448 -0.00603 0.00230 58 4YY -0.00415 -0.00651 -0.00249 0.00450 -0.00044 59 4ZZ -0.00281 -0.00592 0.00185 -0.00258 0.00501 60 4XY 0.00114 -0.00629 -0.00385 0.01032 -0.00163 61 4XZ 0.00021 0.00496 -0.00851 0.01283 -0.00078 62 4YZ 0.00032 0.00032 -0.00838 0.00369 0.00452 63 6 H 1S -0.03000 -0.07840 0.00262 0.02164 -0.01316 64 2S -0.64633 -1.08339 0.67874 -0.30360 -0.68692 65 7 C 1S 0.01187 -0.07076 -0.03052 -0.01912 -0.06268 66 2S -0.00940 0.09512 0.05603 0.03054 0.04829 67 2PX -0.01676 0.04164 -0.11449 -0.30087 -0.01184 68 2PY 0.00117 -0.01247 0.05683 0.03429 0.07018 69 2PZ 0.05058 0.07288 0.07358 -0.10812 -0.09702 70 3S -0.25728 0.91668 0.47150 0.23087 1.34306 71 3PX -0.08661 0.02925 -0.49354 -1.20431 0.11472 72 3PY -0.16354 0.05931 0.19569 0.19635 0.35392 73 3PZ 0.17582 0.32425 0.31661 -0.44986 -0.83657 74 4XX -0.00151 -0.00176 -0.01563 0.00000 0.01062 75 4YY -0.00297 -0.01349 0.00365 -0.00046 0.00199 76 4ZZ 0.00493 -0.00458 0.00818 -0.00366 -0.02397 77 4XY 0.00695 -0.00049 0.01737 -0.00768 0.00054 78 4XZ 0.00011 0.00169 0.00801 0.00164 0.01403 79 4YZ -0.00939 0.00438 -0.00322 -0.00303 0.01284 80 8 H 1S -0.03048 -0.02089 -0.12186 -0.04092 0.02725 81 2S -0.08980 -0.41869 -1.03904 -1.30568 -0.26388 82 9 H 1S 0.00326 -0.01524 0.03762 0.02246 0.06443 83 2S 0.02564 -0.72065 -0.08520 1.06824 0.04933 84 10 C 1S 0.01191 0.07072 -0.03052 0.01929 -0.06269 85 2S -0.00957 -0.09509 0.05600 -0.03076 0.04829 86 2PX -0.01675 -0.04162 -0.11375 0.30116 -0.01130 87 2PY -0.00067 -0.01251 -0.05665 0.03461 -0.06997 88 2PZ 0.05063 -0.07292 0.07381 0.10804 -0.09687 89 3S -0.25636 -0.91591 0.47201 -0.23405 1.34321 90 3PX -0.08677 -0.02910 -0.49056 1.20522 0.11680 91 3PY 0.16563 0.05879 -0.19462 0.19754 -0.35310 92 3PZ 0.17507 -0.32465 0.31764 0.45015 -0.83589 93 4XX -0.00150 0.00176 -0.01562 0.00002 0.01064 94 4YY -0.00299 0.01349 0.00364 0.00044 0.00196 95 4ZZ 0.00496 0.00456 0.00818 0.00368 -0.02395 96 4XY -0.00696 -0.00048 -0.01739 -0.00764 -0.00055 97 4XZ 0.00008 -0.00169 0.00802 -0.00168 0.01403 98 4YZ 0.00939 0.00436 0.00322 -0.00302 -0.01285 99 11 H 1S -0.03034 0.02093 -0.12174 0.04115 0.02734 100 2S -0.08876 0.41877 -1.03612 1.30838 -0.26124 101 12 H 1S 0.00332 0.01524 0.03761 -0.02266 0.06441 102 2S 0.02685 0.72042 -0.08766 -1.06806 0.04766 103 13 H 1S -0.01671 -0.00318 0.01841 -0.02264 -0.03819 104 2S 0.23283 -0.68291 -0.22781 0.00426 0.72914 105 14 H 1S -0.01643 0.00320 0.01844 0.02266 -0.03814 106 2S 0.24099 0.68261 -0.22821 -0.00514 0.72876 107 15 C 1S -0.09800 0.00003 0.03334 -0.00007 0.01049 108 2S 0.16896 -0.00006 -0.02612 0.00012 -0.03704 109 2PX 0.08606 -0.00003 0.02127 0.00003 -0.03080 110 2PY 0.00024 -0.00246 0.00022 0.12711 0.00021 111 2PZ -0.21240 0.00013 -0.30130 0.00054 -0.14072 112 3S 1.23225 -0.00040 -0.77796 0.00138 -0.20378 113 3PX 0.32770 -0.00010 -0.19424 0.00046 -0.06317 114 3PY 0.00036 -0.13154 0.00025 0.06879 0.00022 115 3PZ -0.66969 0.00040 -0.85307 0.00143 -0.34770 116 4XX 0.00784 0.00000 -0.00820 0.00002 -0.00517 117 4YY -0.02662 0.00001 -0.00238 0.00001 -0.00543 118 4ZZ 0.01480 -0.00001 0.01852 -0.00003 0.00517 119 4XY -0.00002 -0.00282 -0.00002 -0.01367 -0.00002 120 4XZ 0.01855 -0.00001 0.00093 0.00000 0.00372 121 4YZ -0.00001 0.00082 0.00000 0.00371 0.00000 122 16 H 1S 0.03388 -0.00001 -0.03006 0.00006 -0.00886 123 2S -0.55728 0.00029 -0.23211 0.00051 -0.16585 124 17 H 1S 0.05690 -0.00004 0.10963 -0.00017 0.03883 125 2S 0.14087 -0.00033 1.58192 -0.00280 0.61467 126 18 O 1S 0.02263 0.00460 0.00733 -0.00665 0.00645 127 2S -0.02702 0.01040 -0.01060 0.01116 -0.01162 128 2PX 0.15611 0.01801 0.03638 -0.02053 -0.00327 129 2PY -0.19789 0.01350 -0.04604 0.05548 -0.03491 130 2PZ -0.09175 -0.05719 0.09576 -0.02919 0.02207 131 3S -0.32136 -0.14174 -0.11980 0.06605 -0.09891 132 3PX 0.30582 0.00333 0.03251 -0.00440 -0.01369 133 3PY -0.37983 -0.05610 -0.05607 0.02716 -0.03111 134 3PZ -0.18954 -0.08515 0.15496 -0.01551 0.05736 135 4XX 0.00854 0.00483 0.00304 -0.00935 0.00252 136 4YY 0.00972 0.00473 0.00655 -0.00063 0.00059 137 4ZZ 0.00684 0.00684 -0.00460 0.00113 0.00109 138 4XY -0.00406 -0.00112 -0.00602 0.00122 -0.00094 139 4XZ 0.00962 0.00562 0.00355 0.00702 0.00304 140 4YZ 0.00342 -0.00009 0.00002 -0.00630 -0.00225 141 19 O 1S 0.02266 -0.00462 0.00734 0.00662 0.00647 142 2S -0.02704 -0.01037 -0.01062 -0.01111 -0.01166 143 2PX 0.15625 -0.01816 0.03644 0.02044 -0.00318 144 2PY 0.19785 0.01332 0.04621 0.05540 0.03504 145 2PZ -0.09193 0.05728 0.09591 0.02896 0.02210 146 3S -0.32177 0.14202 -0.11997 -0.06569 -0.09913 147 3PX 0.30594 -0.00361 0.03257 0.00438 -0.01360 148 3PY 0.37992 -0.05647 0.05614 0.02708 0.03123 149 3PZ -0.18977 0.08532 0.15510 0.01508 0.05736 150 4XX 0.00856 -0.00484 0.00307 0.00934 0.00254 151 4YY 0.00974 -0.00474 0.00655 0.00061 0.00058 152 4ZZ 0.00681 -0.00684 -0.00461 -0.00112 0.00109 153 4XY 0.00407 -0.00112 0.00603 0.00121 0.00095 154 4XZ 0.00962 -0.00563 0.00353 -0.00704 0.00303 155 4YZ -0.00344 -0.00009 -0.00004 -0.00632 0.00223 156 20 C 1S 0.05073 -0.04098 -0.01085 -0.01229 -0.01417 157 2S -0.08636 0.09721 -0.00322 0.01725 0.01962 158 2PX 0.03881 -0.00413 0.01469 -0.02008 -0.00327 159 2PY -0.14700 0.03218 0.02997 0.02841 0.02357 160 2PZ 0.03457 -0.10532 -0.01123 0.00770 -0.02001 161 3S -0.79346 0.31022 0.23145 0.10949 0.24575 162 3PX 0.04191 0.15861 -0.05022 0.07915 0.02361 163 3PY -0.34703 0.46210 0.11875 0.15633 0.09453 164 3PZ 0.03556 -0.44885 0.00190 -0.00226 0.02969 165 4XX 0.00061 -0.00530 -0.00557 -0.00791 -0.00270 166 4YY 0.00329 -0.00952 0.00055 -0.00072 0.00227 167 4ZZ 0.00369 0.00032 0.00027 0.00161 -0.00149 168 4XY -0.00753 -0.00047 -0.00015 -0.00335 0.00630 169 4XZ 0.00083 0.00239 0.00291 0.00338 -0.00137 170 4YZ 0.00795 -0.00621 0.00107 -0.00022 0.00018 171 21 H 1S -0.01763 -0.02569 0.00145 -0.00381 0.00550 172 2S 0.72716 -0.90839 -0.16092 -0.15283 -0.23392 173 22 C 1S 0.05050 0.04091 -0.01080 0.01233 -0.01417 174 2S -0.08605 -0.09710 -0.00331 -0.01723 0.01963 175 2PX 0.03867 0.00409 0.01474 0.02003 -0.00321 176 2PY 0.14702 0.03200 -0.02985 0.02852 -0.02353 177 2PZ 0.03398 0.10523 -0.01126 -0.00765 -0.02007 178 3S -0.78918 -0.30898 0.23109 -0.11027 0.24571 179 3PX 0.04227 -0.15861 -0.05043 -0.07905 0.02355 180 3PY 0.34774 0.46147 -0.11819 0.15665 -0.09447 181 3PZ 0.03406 0.44873 0.00198 0.00218 0.02952 182 4XX 0.00059 0.00530 -0.00555 0.00792 -0.00268 183 4YY 0.00325 0.00952 0.00055 0.00072 0.00226 184 4ZZ 0.00369 -0.00033 0.00026 -0.00161 -0.00149 185 4XY 0.00753 -0.00047 0.00014 -0.00333 -0.00631 186 4XZ 0.00086 -0.00239 0.00289 -0.00337 -0.00138 187 4YZ -0.00792 -0.00622 -0.00107 -0.00022 -0.00018 188 23 H 1S -0.01774 0.02566 0.00147 0.00380 0.00550 189 2S 0.72410 0.90712 -0.16028 0.15343 -0.23402 61 62 63 64 65 V V V V V Eigenvalues -- 0.25296 0.30958 0.31385 0.32789 0.35849 1 1 C 1S 0.00051 0.05375 0.05024 -0.01654 0.00347 2 2S 0.02275 -0.05981 -0.05574 0.02126 0.03355 3 2PX -0.03210 -0.05045 -0.17205 0.09675 -0.01037 4 2PY -0.04145 0.03787 0.13472 0.01699 0.00122 5 2PZ -0.02834 -0.15342 0.17542 0.04618 -0.01762 6 3S -0.32770 -1.37906 -1.39586 0.39150 -0.24815 7 3PX -0.32587 -0.05957 -1.07756 0.07482 0.03072 8 3PY -0.10903 0.09449 0.85627 -0.07272 0.19179 9 3PZ 0.20483 -0.67837 1.01589 0.12030 -0.13346 10 4XX 0.00187 0.00942 0.01072 0.00476 -0.00826 11 4YY -0.00691 -0.02183 -0.00208 -0.00276 0.00235 12 4ZZ 0.00534 0.01837 -0.00274 -0.00332 0.00675 13 4XY -0.01247 0.01069 -0.01257 -0.00576 -0.01158 14 4XZ -0.00577 -0.01145 -0.00235 0.00117 0.00131 15 4YZ 0.02128 -0.01431 0.01333 -0.00280 -0.00785 16 2 H 1S -0.04518 -0.09560 -0.01879 -0.01227 0.00636 17 2S 0.06863 0.10929 -0.47485 -0.11798 -0.13285 18 3 C 1S -0.01307 0.04854 -0.06048 0.00063 -0.00161 19 2S 0.02193 -0.04469 0.03093 0.01068 -0.00660 20 2PX -0.07061 0.02303 -0.11894 -0.07461 0.00112 21 2PY -0.02566 0.20039 0.04137 0.02002 -0.02839 22 2PZ 0.14951 0.04192 0.10038 -0.08248 0.01058 23 3S 0.31492 -1.43429 1.94543 0.04699 0.23357 24 3PX -0.41861 0.00532 -0.91644 -0.08662 -0.00630 25 3PY -0.26046 1.40100 0.71167 -0.22816 -0.27305 26 3PZ 0.56980 0.28993 0.78288 -0.15426 0.13386 27 4XX 0.00628 -0.00321 -0.01707 -0.01121 0.00308 28 4YY -0.00220 0.02488 0.00751 0.00844 -0.00166 29 4ZZ -0.00428 -0.01673 -0.00237 0.00641 0.00052 30 4XY -0.00286 -0.00338 0.02463 -0.00298 -0.00165 31 4XZ -0.00356 0.01396 0.01196 -0.00970 -0.00061 32 4YZ 0.00662 -0.00075 -0.02282 -0.00110 -0.00123 33 4 C 1S 0.01307 -0.04867 -0.06038 -0.00051 0.00161 34 2S -0.02196 0.04476 0.03082 -0.01080 0.00663 35 2PX 0.07064 -0.02328 -0.11877 0.07482 -0.00113 36 2PY -0.02578 0.20026 -0.04173 0.02003 -0.02843 37 2PZ -0.14955 -0.04177 0.10062 0.08237 -0.01056 38 3S -0.31460 1.43822 1.94241 -0.05078 -0.23387 39 3PX 0.41870 -0.00719 -0.91631 0.08850 0.00642 40 3PY -0.26084 1.39946 -0.71475 -0.22657 -0.27294 41 3PZ -0.56983 -0.28889 0.78403 0.15287 -0.13390 42 4XX -0.00628 0.00317 -0.01706 0.01125 -0.00308 43 4YY 0.00220 -0.02487 0.00756 -0.00847 0.00166 44 4ZZ 0.00428 0.01673 -0.00243 -0.00641 -0.00051 45 4XY -0.00286 -0.00344 -0.02462 -0.00293 -0.00165 46 4XZ 0.00356 -0.01393 0.01201 0.00968 0.00060 47 4YZ 0.00662 -0.00069 0.02281 -0.00115 -0.00124 48 5 C 1S -0.00054 -0.05364 0.05038 0.01644 -0.00348 49 2S -0.02271 0.05968 -0.05590 -0.02115 -0.03354 50 2PX 0.03207 0.05008 -0.17230 -0.09641 0.01045 51 2PY -0.04140 0.03767 -0.13470 0.01716 0.00124 52 2PZ 0.02844 0.15375 0.17508 -0.04666 0.01754 53 3S 0.32828 1.37615 -1.39958 -0.38872 0.24824 54 3PX 0.32560 0.05744 -1.07786 -0.07289 -0.03059 55 3PY -0.10884 0.09311 -0.85623 -0.07133 0.19199 56 3PZ -0.20428 0.68039 1.01457 -0.12245 0.13328 57 4XX -0.00188 -0.00940 0.01073 -0.00478 0.00826 58 4YY 0.00693 0.02182 -0.00213 0.00278 -0.00235 59 4ZZ -0.00536 -0.01837 -0.00269 0.00331 -0.00676 60 4XY -0.01247 0.01072 0.01253 -0.00578 -0.01158 61 4XZ 0.00577 0.01143 -0.00238 -0.00117 -0.00131 62 4YZ 0.02127 -0.01436 -0.01331 -0.00278 -0.00785 63 6 H 1S 0.04519 0.09558 -0.01897 0.01236 -0.00633 64 2S -0.06858 -0.11012 -0.47438 0.11854 0.13294 65 7 C 1S 0.05197 -0.02142 0.01297 0.00756 -0.01028 66 2S -0.05128 0.02309 -0.01027 -0.01131 -0.00662 67 2PX -0.01261 0.14652 -0.02051 -0.01050 0.00225 68 2PY 0.31925 0.14775 -0.06860 -0.06109 -0.01810 69 2PZ 0.13270 -0.19308 0.02911 0.01514 -0.06884 70 3S -0.96694 0.35443 -0.52275 -0.15222 0.26979 71 3PX -0.06553 0.59282 0.17363 -0.08293 0.00287 72 3PY 1.39679 0.55819 -0.30989 -0.19926 -0.17775 73 3PZ 0.50913 -0.87571 0.04833 0.12364 -0.31011 74 4XX -0.01463 -0.00232 -0.00432 0.00454 0.00029 75 4YY 0.02715 0.00856 0.01123 -0.00407 -0.00146 76 4ZZ -0.00566 -0.00898 -0.00641 -0.00159 -0.00405 77 4XY -0.00213 0.00205 -0.00756 -0.00013 -0.00153 78 4XZ 0.00128 0.01373 0.00661 -0.00524 -0.00901 79 4YZ 0.00502 -0.00480 -0.02276 -0.00122 -0.00204 80 8 H 1S -0.06276 -0.01245 -0.02837 0.01976 0.02736 81 2S -0.50300 0.46607 0.18936 0.05416 0.11968 82 9 H 1S -0.03900 0.01584 -0.04220 -0.00415 -0.01051 83 2S -0.55984 -0.12319 0.06824 0.10512 0.21558 84 10 C 1S -0.05192 0.02145 0.01291 -0.00760 0.01027 85 2S 0.05123 -0.02310 -0.01020 0.01135 0.00659 86 2PX 0.01260 -0.14659 -0.02017 0.01055 -0.00219 87 2PY 0.31926 0.14796 0.06816 -0.06121 -0.01807 88 2PZ -0.13280 0.19310 0.02871 -0.01516 0.06889 89 3S 0.96601 -0.35539 -0.52171 0.15339 -0.26962 90 3PX 0.06548 -0.59255 0.17510 0.08275 -0.00290 91 3PY 1.39686 0.55909 0.30820 -0.19997 -0.17771 92 3PZ -0.50930 0.87564 0.04621 -0.12386 0.31010 93 4XX 0.01463 0.00231 -0.00433 -0.00453 -0.00029 94 4YY -0.02715 -0.00854 0.01128 0.00405 0.00145 95 4ZZ 0.00567 0.00897 -0.00644 0.00159 0.00405 96 4XY -0.00212 0.00206 0.00756 -0.00014 -0.00153 97 4XZ -0.00129 -0.01371 0.00664 0.00524 0.00902 98 4YZ 0.00504 -0.00474 0.02276 -0.00127 -0.00204 99 11 H 1S 0.06279 0.01244 -0.02848 -0.01968 -0.02738 100 2S 0.50348 -0.46596 0.19026 -0.05442 -0.11973 101 12 H 1S 0.03895 -0.01594 -0.04216 0.00427 0.01053 102 2S 0.55979 0.12343 0.06755 -0.10528 -0.21560 103 13 H 1S 0.00576 -0.05709 0.07841 0.05148 0.00428 104 2S 0.70323 -0.14669 0.22079 0.03790 0.14403 105 14 H 1S -0.00574 0.05724 0.07821 -0.05166 -0.00426 106 2S -0.70353 0.14712 0.22040 -0.03825 -0.14406 107 15 C 1S -0.00001 0.00001 0.00575 0.00000 0.00000 108 2S 0.00003 -0.00004 -0.02308 0.00002 -0.00003 109 2PX -0.00002 0.00004 0.00647 -0.00002 -0.00004 110 2PY 0.07904 -0.08197 0.00005 -0.05050 0.28893 111 2PZ 0.00013 -0.00002 0.03215 -0.00005 0.00001 112 3S 0.00026 -0.00019 -0.03331 0.00004 0.00004 113 3PX 0.00004 -0.00008 -0.02439 0.00001 -0.00002 114 3PY -0.07251 -0.13952 -0.00075 -0.85676 -0.12361 115 3PZ 0.00034 -0.00009 0.07104 -0.00017 -0.00004 116 4XX 0.00001 -0.00001 -0.00472 0.00001 0.00001 117 4YY 0.00001 0.00000 0.00401 -0.00001 -0.00001 118 4ZZ -0.00001 0.00001 0.00017 0.00000 0.00000 119 4XY -0.00539 0.00738 0.00000 0.00821 -0.01070 120 4XZ 0.00000 0.00000 -0.00282 0.00000 0.00000 121 4YZ -0.00102 -0.00307 0.00000 -0.00783 0.01098 122 16 H 1S 0.00002 -0.00004 -0.01825 0.00003 0.00001 123 2S 0.00008 0.00004 0.05378 -0.00008 -0.00008 124 17 H 1S -0.00004 0.00003 0.00123 0.00001 -0.00002 125 2S -0.00064 0.00018 -0.09290 0.00011 0.00007 126 18 O 1S -0.00047 -0.00436 0.00404 -0.02077 0.04099 127 2S 0.00178 0.01808 -0.03072 0.05002 -0.04120 128 2PX -0.01574 0.05932 -0.04985 0.19860 -0.17776 129 2PY -0.00168 -0.03149 0.03120 -0.07010 -0.02895 130 2PZ -0.02702 -0.01833 -0.01101 -0.15628 0.16180 131 3S -0.00890 0.03231 0.03609 0.21470 -0.83672 132 3PX 0.00396 0.09225 -0.04001 0.45600 -0.35431 133 3PY -0.01554 -0.03734 0.02048 -0.19910 -0.30060 134 3PZ -0.03572 -0.07151 -0.00183 -0.37560 0.24683 135 4XX -0.00131 0.00700 -0.00124 -0.00095 0.02169 136 4YY -0.00274 0.00215 -0.00751 -0.01037 -0.00103 137 4ZZ 0.00419 -0.00254 -0.00743 0.00232 0.01847 138 4XY 0.00650 0.00079 -0.00194 0.01682 0.02169 139 4XZ 0.00519 -0.00414 0.00159 0.00167 0.00784 140 4YZ -0.00356 0.00419 -0.00274 -0.01510 -0.01398 141 19 O 1S 0.00045 0.00437 0.00406 0.02075 -0.04098 142 2S -0.00174 -0.01816 -0.03076 -0.04995 0.04118 143 2PX 0.01573 -0.05941 -0.05009 -0.19844 0.17773 144 2PY -0.00172 -0.03154 -0.03129 -0.07009 -0.02890 145 2PZ 0.02701 0.01833 -0.01073 0.15629 -0.16186 146 3S 0.00911 -0.03225 0.03594 -0.21445 0.83658 147 3PX -0.00393 -0.09232 -0.04065 -0.45573 0.35428 148 3PY -0.01560 -0.03739 -0.02083 -0.19918 -0.30047 149 3PZ 0.03566 0.07152 -0.00130 0.37555 -0.24689 150 4XX 0.00131 -0.00701 -0.00122 0.00094 -0.02169 151 4YY 0.00274 -0.00216 -0.00748 0.01038 0.00103 152 4ZZ -0.00419 0.00253 -0.00744 -0.00231 -0.01847 153 4XY 0.00649 0.00079 0.00198 0.01682 0.02169 154 4XZ -0.00520 0.00414 0.00157 -0.00167 -0.00782 155 4YZ -0.00357 0.00420 0.00270 -0.01510 -0.01398 156 20 C 1S 0.01035 -0.00837 -0.00392 0.02114 0.11461 157 2S -0.00671 0.01018 0.00327 0.02366 -0.13576 158 2PX -0.02301 -0.05679 -0.00694 -0.13968 0.16052 159 2PY 0.03052 0.03520 0.01056 0.26529 0.16125 160 2PZ -0.00461 -0.03900 0.03804 0.13237 -0.23912 161 3S -0.27475 0.03996 0.01557 -1.25561 -2.49556 162 3PX -0.06521 -0.07441 0.02428 -0.63713 0.99478 163 3PY 0.20614 0.30396 -0.01575 1.83613 1.87709 164 3PZ -0.00508 -0.03446 0.00883 0.30033 -0.93219 165 4XX -0.00054 0.00042 -0.00135 -0.00729 -0.00548 166 4YY 0.00554 0.00090 0.00035 0.02739 0.02320 167 4ZZ -0.00196 -0.00292 0.00080 -0.00496 -0.01109 168 4XY -0.00120 0.00183 0.00300 -0.00487 -0.00161 169 4XZ 0.00069 0.00314 -0.00103 0.01237 -0.01183 170 4YZ 0.00125 -0.00233 0.00108 -0.00145 -0.00512 171 21 H 1S -0.00135 -0.01346 -0.00628 0.00311 0.08270 172 2S -0.01467 -0.32530 0.04134 -0.41704 -1.06366 173 22 C 1S -0.01034 0.00836 -0.00399 -0.02111 -0.11461 174 2S 0.00671 -0.01018 0.00327 -0.02371 0.13571 175 2PX 0.02297 0.05677 -0.00680 0.13969 -0.16056 176 2PY 0.03057 0.03515 -0.01014 0.26539 0.16120 177 2PZ 0.00463 0.03910 0.03775 -0.13244 0.23907 178 3S 0.27446 -0.03988 0.01827 1.25522 2.49587 179 3PX 0.06520 0.07443 0.02520 0.63703 -0.99511 180 3PY 0.20626 0.30401 0.01865 1.83632 1.87685 181 3PZ 0.00507 0.03448 0.00836 -0.30040 0.93210 182 4XX 0.00054 -0.00042 -0.00133 0.00729 0.00547 183 4YY -0.00554 -0.00091 0.00030 -0.02739 -0.02321 184 4ZZ 0.00196 0.00292 0.00080 0.00495 0.01111 185 4XY -0.00119 0.00182 -0.00301 -0.00485 -0.00161 186 4XZ -0.00069 -0.00314 -0.00105 -0.01237 0.01183 187 4YZ 0.00125 -0.00233 -0.00107 -0.00145 -0.00512 188 23 H 1S 0.00136 0.01345 -0.00631 -0.00308 -0.08265 189 2S 0.01491 0.32527 0.04146 0.41707 1.06340 66 67 68 69 70 V V V V V Eigenvalues -- 0.43747 0.47155 0.47591 0.49326 0.51333 1 1 C 1S -0.07988 0.00382 0.04352 0.00160 0.00069 2 2S 0.06334 -0.10492 -0.00877 -0.01993 -0.12925 3 2PX -0.11269 0.14599 -0.05118 -0.17681 -0.21017 4 2PY -0.13495 0.05628 0.06992 -0.01174 -0.03745 5 2PZ 0.14858 -0.09306 0.20046 0.14975 0.06220 6 3S 2.35852 0.18425 -2.11135 -0.12616 -0.07571 7 3PX 0.26800 -0.24258 -1.71344 0.38289 0.22456 8 3PY -1.85127 -0.05674 0.95853 -0.01196 0.16822 9 3PZ 0.61891 0.25862 1.80969 -0.20641 -0.14814 10 4XX -0.00059 0.00432 0.02225 -0.01362 -0.00686 11 4YY 0.00037 0.00266 -0.00912 0.01368 -0.00274 12 4ZZ 0.00784 -0.02337 -0.01618 0.00267 -0.00183 13 4XY 0.01661 0.00221 -0.00774 0.02478 0.02110 14 4XZ -0.01043 0.00757 -0.01309 0.00921 0.03215 15 4YZ -0.00637 0.02104 0.01216 -0.02141 -0.00020 16 2 H 1S -0.08411 0.04988 -0.01982 0.03639 -0.02846 17 2S 0.73860 -0.01029 -0.28018 0.05338 -0.05101 18 3 C 1S 0.09115 -0.00060 -0.03870 0.00490 -0.00096 19 2S -0.02683 -0.05282 0.01778 -0.01134 -0.36642 20 2PX 0.05351 0.03026 -0.17524 0.11538 0.05868 21 2PY 0.15123 0.12482 0.20772 -0.20796 -0.01893 22 2PZ -0.10008 0.14901 0.11029 -0.07625 -0.11347 23 3S -3.50829 0.15652 1.55907 -0.01252 0.42611 24 3PX 1.01015 0.02665 -1.88657 -0.11619 -0.03112 25 3PY 2.27490 -0.10027 1.63536 0.33018 0.07856 26 3PZ -1.20428 -0.16776 1.48500 0.08542 0.11169 27 4XX -0.00299 0.00902 -0.01487 -0.00428 -0.00544 28 4YY 0.00763 -0.01814 0.01812 0.02595 -0.04401 29 4ZZ -0.00684 0.00503 0.00321 -0.01115 -0.02030 30 4XY 0.00924 -0.00128 -0.00359 0.01868 0.01029 31 4XZ 0.00449 -0.00177 0.00418 0.00966 0.04080 32 4YZ -0.00776 0.00413 0.00540 -0.01769 -0.00190 33 4 C 1S -0.09115 -0.00067 0.03869 0.00495 -0.00100 34 2S 0.02686 -0.05270 -0.01805 -0.01139 -0.36629 35 2PX -0.05352 0.02968 0.17534 0.11553 0.05848 36 2PY 0.15128 -0.12544 0.20733 0.20802 0.01868 37 2PZ 0.10002 0.14928 -0.10995 -0.07642 -0.11339 38 3S 3.50839 0.15991 -1.55854 -0.01445 0.42727 39 3PX -1.01025 0.02190 1.88665 -0.11479 -0.03225 40 3PY 2.27527 0.09561 1.63509 -0.32983 -0.07907 41 3PZ 1.20342 -0.16395 -1.48604 0.08423 0.11290 42 4XX 0.00299 0.00898 0.01488 -0.00427 -0.00546 43 4YY -0.00763 -0.01806 -0.01818 0.02595 -0.04398 44 4ZZ 0.00684 0.00505 -0.00320 -0.01117 -0.02029 45 4XY 0.00924 0.00129 -0.00358 -0.01868 -0.01027 46 4XZ -0.00449 -0.00178 -0.00416 0.00966 0.04080 47 4YZ -0.00775 -0.00413 0.00540 0.01767 0.00191 48 5 C 1S 0.07988 0.00392 -0.04351 0.00154 0.00074 49 2S -0.06333 -0.10489 0.00838 -0.01992 -0.12925 50 2PX 0.11268 0.14595 0.05159 -0.17678 -0.21014 51 2PY -0.13503 -0.05651 0.06965 0.01186 0.03736 52 2PZ -0.14852 -0.09256 -0.20071 0.14960 0.06233 53 3S -2.35853 0.17916 2.11216 -0.12401 -0.07726 54 3PX -0.26804 -0.24725 1.71257 0.38396 0.22331 55 3PY -1.85159 0.05463 0.95814 0.01315 -0.16900 56 3PZ -0.61814 0.26357 -1.80939 -0.20718 -0.14739 57 4XX 0.00059 0.00437 -0.02224 -0.01364 -0.00686 58 4YY -0.00037 0.00263 0.00912 0.01370 -0.00273 59 4ZZ -0.00784 -0.02339 0.01611 0.00266 -0.00183 60 4XY 0.01661 -0.00218 -0.00775 -0.02480 -0.02107 61 4XZ 0.01042 0.00751 0.01312 0.00923 0.03212 62 4YZ -0.00638 -0.02108 0.01211 0.02142 0.00019 63 6 H 1S 0.08412 0.04985 0.01989 0.03640 -0.02839 64 2S -0.73869 -0.01100 0.28020 0.05382 -0.05126 65 7 C 1S 0.05739 -0.00512 -0.00875 -0.00274 -0.00149 66 2S 0.02418 -0.03496 -0.00977 -0.08035 -0.02672 67 2PX 0.01448 0.08881 0.00163 0.15026 -0.16917 68 2PY -0.03638 -0.06227 -0.18840 0.29905 0.06787 69 2PZ 0.08628 0.15072 0.14463 0.02430 0.04055 70 3S -1.88100 -0.04881 0.10604 0.18217 0.13661 71 3PX -0.53786 -0.12241 0.11905 -0.24160 0.18436 72 3PY 0.37907 0.06695 -1.25016 -0.34014 -0.06087 73 3PZ 1.67325 -0.13386 0.40477 -0.01119 -0.07585 74 4XX -0.02037 -0.00322 -0.00267 0.01106 0.01151 75 4YY -0.00281 0.00782 -0.00721 -0.06285 -0.01367 76 4ZZ 0.02821 -0.02414 0.00775 0.02955 0.00389 77 4XY 0.00158 0.00987 -0.00288 0.02348 -0.01991 78 4XZ -0.01021 0.02200 0.01991 0.00984 -0.03729 79 4YZ 0.00152 0.01702 -0.00740 -0.00665 -0.00688 80 8 H 1S -0.05907 -0.05440 -0.06419 -0.02492 0.12805 81 2S -0.18389 -0.05797 0.16539 -0.12558 -0.01361 82 9 H 1S -0.05754 0.08952 0.06879 0.10373 -0.13837 83 2S -0.27193 -0.02141 -0.03863 -0.07287 0.04339 84 10 C 1S -0.05739 -0.00514 0.00874 -0.00272 -0.00150 85 2S -0.02421 -0.03491 0.00979 -0.08033 -0.02665 86 2PX -0.01440 0.08885 -0.00154 0.15031 -0.16915 87 2PY -0.03647 0.06289 -0.18815 -0.29912 -0.06784 88 2PZ -0.08624 0.15103 -0.14431 0.02441 0.04055 89 3S 1.88099 -0.04905 -0.10649 0.18145 0.13680 90 3PX 0.53768 -0.12214 -0.11912 -0.24194 0.18459 91 3PY 0.37847 -0.06375 -1.25061 0.33928 0.06150 92 3PZ -1.67337 -0.13230 -0.40449 -0.01105 -0.07586 93 4XX 0.02037 -0.00321 0.00266 0.01107 0.01150 94 4YY 0.00280 0.00778 0.00727 -0.06285 -0.01365 95 4ZZ -0.02821 -0.02411 -0.00782 0.02954 0.00390 96 4XY 0.00156 -0.00985 -0.00289 -0.02347 0.01990 97 4XZ 0.01021 0.02206 -0.01989 0.00984 -0.03729 98 4YZ 0.00150 -0.01702 -0.00746 0.00668 0.00689 99 11 H 1S 0.05893 -0.05462 0.06415 -0.02486 0.12806 100 2S 0.18411 -0.05746 -0.16543 -0.12583 -0.01357 101 12 H 1S 0.05764 0.08972 -0.06870 0.10370 -0.13832 102 2S 0.27173 -0.02163 0.03873 -0.07293 0.04344 103 13 H 1S 0.04400 -0.01532 -0.05222 0.02509 -0.10552 104 2S -1.03096 -0.06447 0.49028 -0.05952 -0.07168 105 14 H 1S -0.04398 -0.01537 0.05212 0.02515 -0.10552 106 2S 1.03094 -0.06324 -0.49044 -0.06014 -0.07115 107 15 C 1S 0.00000 0.00837 0.00001 0.00515 -0.01673 108 2S -0.00005 -0.31461 -0.00033 -0.20092 0.12259 109 2PX -0.00013 -0.32368 -0.00022 -0.41443 0.26173 110 2PY 0.15732 0.00000 0.00337 -0.00026 0.00023 111 2PZ 0.00005 0.30924 0.00044 0.15817 -0.05622 112 3S 0.00023 0.77736 0.00083 0.51981 -0.17772 113 3PX 0.00023 0.62985 0.00043 0.90738 -0.39585 114 3PY -0.15355 0.00002 0.01363 0.00033 -0.00037 115 3PZ 0.00005 -0.70339 -0.00105 -0.31019 -0.06714 116 4XX 0.00001 -0.02614 -0.00005 0.02072 -0.02146 117 4YY 0.00000 0.03224 0.00006 0.01264 -0.00303 118 4ZZ -0.00001 0.00635 0.00002 -0.02170 0.00321 119 4XY -0.00661 -0.00001 0.00275 0.00001 -0.00001 120 4XZ 0.00001 0.00941 0.00000 0.02934 0.00215 121 4YZ 0.00886 0.00002 -0.01140 -0.00001 0.00001 122 16 H 1S 0.00006 0.00235 -0.00011 0.18016 -0.09674 123 2S 0.00001 -0.02047 -0.00008 0.10344 -0.07281 124 17 H 1S -0.00005 0.10245 0.00017 0.00983 -0.00143 125 2S -0.00018 0.04540 0.00019 -0.05695 0.15608 126 18 O 1S 0.00762 0.01174 0.00336 0.00122 0.00999 127 2S -0.03155 0.01770 0.03793 0.12031 -0.12723 128 2PX -0.06630 -0.06809 0.02279 -0.03443 -0.00848 129 2PY 0.03360 0.09731 -0.04917 0.01866 -0.14501 130 2PZ -0.00618 0.05536 0.06538 0.00292 0.10377 131 3S -0.11719 -0.38736 -0.13609 -0.46276 0.35634 132 3PX -0.04180 0.08691 -0.06154 -0.03915 0.04532 133 3PY -0.03422 -0.30260 0.00087 -0.16865 0.05725 134 3PZ 0.01234 0.03377 0.03947 -0.06198 0.00959 135 4XX -0.00244 0.04547 0.01089 0.03859 -0.01350 136 4YY -0.01097 -0.05466 0.01424 -0.00263 -0.01471 137 4ZZ -0.00322 0.03125 0.02074 0.05610 -0.02422 138 4XY 0.00808 0.01859 0.00988 0.02476 0.00500 139 4XZ 0.01060 0.02248 -0.01680 0.01005 -0.04414 140 4YZ -0.01002 -0.01947 0.00169 -0.00938 -0.00588 141 19 O 1S -0.00762 0.01175 -0.00332 0.00122 0.00999 142 2S 0.03162 0.01778 -0.03797 0.12028 -0.12724 143 2PX 0.06629 -0.06804 -0.02293 -0.03455 -0.00844 144 2PY 0.03356 -0.09716 -0.04942 -0.01879 0.14510 145 2PZ 0.00614 0.05554 -0.06510 0.00289 0.10378 146 3S 0.11699 -0.38773 0.13533 -0.46282 0.35654 147 3PX 0.04178 0.08672 0.06185 -0.03908 0.04523 148 3PY -0.03415 0.30263 0.00163 0.16863 -0.05733 149 3PZ -0.01239 0.03392 -0.03930 -0.06201 0.00967 150 4XX 0.00245 0.04551 -0.01077 0.03859 -0.01351 151 4YY 0.01097 -0.05463 -0.01438 -0.00266 -0.01470 152 4ZZ 0.00325 0.03131 -0.02069 0.05609 -0.02421 153 4XY 0.00808 -0.01862 0.00985 -0.02478 -0.00496 154 4XZ -0.01059 0.02242 0.01684 0.01007 -0.04416 155 4YZ -0.01002 0.01944 0.00174 0.00940 0.00584 156 20 C 1S 0.01341 -0.00236 0.00501 0.00711 -0.02685 157 2S -0.02069 -0.20661 -0.03731 -0.01199 -0.05752 158 2PX 0.02328 0.05711 0.09691 -0.11225 -0.22555 159 2PY 0.00423 0.28121 -0.03451 0.06061 0.23454 160 2PZ -0.03301 0.22682 -0.06438 -0.11089 0.24170 161 3S -0.30418 0.02899 0.03803 0.03825 0.06845 162 3PX 0.02387 -0.06715 0.07730 0.16596 0.23478 163 3PY 0.12452 -0.36703 -0.07626 -0.01560 -0.27431 164 3PZ -0.12700 -0.35619 -0.11334 0.07479 -0.23494 165 4XX -0.00349 0.00577 -0.00506 0.01137 0.00870 166 4YY 0.00137 -0.06835 -0.00440 -0.01681 -0.03001 167 4ZZ -0.00190 0.02545 0.00971 0.01759 -0.02327 168 4XY -0.00340 -0.00755 0.00201 0.00701 0.02876 169 4XZ 0.00138 0.02623 -0.00283 -0.00303 0.02994 170 4YZ 0.00108 0.00293 0.00150 -0.01460 0.00576 171 21 H 1S 0.00624 -0.13181 0.00906 0.07137 -0.17252 172 2S -0.00122 0.02696 -0.03693 -0.12351 0.02259 173 22 C 1S -0.01341 -0.00232 -0.00503 0.00709 -0.02686 174 2S 0.02071 -0.20678 0.03669 -0.01197 -0.05744 175 2PX -0.02330 0.05735 -0.09664 -0.11222 -0.22554 176 2PY 0.00423 -0.28125 -0.03535 -0.06043 -0.23450 177 2PZ 0.03292 0.22652 0.06529 -0.11091 0.24164 178 3S 0.30419 0.02894 -0.03795 0.03872 0.06849 179 3PX -0.02386 -0.06687 -0.07767 0.16567 0.23482 180 3PY 0.12448 0.36706 -0.07515 0.01609 0.27454 181 3PZ 0.12704 -0.35643 0.11201 0.07492 -0.23505 182 4XX 0.00349 0.00574 0.00506 0.01138 0.00869 183 4YY -0.00137 -0.06834 0.00422 -0.01684 -0.03003 184 4ZZ 0.00191 0.02547 -0.00967 0.01760 -0.02325 185 4XY -0.00340 0.00756 0.00203 -0.00700 -0.02877 186 4XZ -0.00138 0.02621 0.00293 -0.00303 0.02994 187 4YZ 0.00108 -0.00292 0.00145 0.01459 -0.00575 188 23 H 1S -0.00619 -0.13169 -0.00971 0.07134 -0.17251 189 2S 0.00116 0.02663 0.03716 -0.12320 0.02251 71 72 73 74 75 V V V V V Eigenvalues -- 0.52268 0.54237 0.54441 0.55283 0.56183 1 1 C 1S 0.01108 -0.00800 0.00092 0.00433 -0.01565 2 2S 0.05314 0.05954 -0.04857 0.03014 0.04682 3 2PX -0.13077 -0.08845 0.09619 -0.02956 0.36690 4 2PY -0.08084 -0.08385 0.13810 -0.04762 0.07449 5 2PZ -0.14767 0.06418 0.00612 0.04368 -0.02979 6 3S -0.44141 0.05626 0.22792 0.13963 1.05729 7 3PX 0.17287 0.16704 -0.05717 0.11812 -0.25252 8 3PY 0.41262 -0.02031 -0.31804 -0.15398 -0.73706 9 3PZ 0.45992 0.06959 -0.00166 -0.00290 -0.31047 10 4XX 0.01519 0.00034 -0.01098 0.01732 0.00241 11 4YY 0.01849 0.00204 0.03464 -0.04322 0.00833 12 4ZZ -0.01920 0.00176 -0.02424 0.04405 0.00490 13 4XY -0.00772 -0.00439 0.01517 0.00957 -0.00489 14 4XZ 0.00524 -0.00135 -0.00474 -0.02835 -0.03307 15 4YZ 0.03814 0.01010 -0.01448 -0.00436 -0.02581 16 2 H 1S 0.03050 -0.03154 0.14859 -0.18512 0.09997 17 2S -0.13323 0.05520 0.02531 0.24909 0.22695 18 3 C 1S -0.00373 0.00700 0.00577 -0.00738 0.03956 19 2S -0.15056 0.01311 0.15573 0.06773 0.06048 20 2PX -0.09106 -0.03537 0.18121 0.08539 0.07437 21 2PY 0.19864 -0.02622 -0.07178 -0.06773 0.25179 22 2PZ 0.03706 -0.02539 0.10983 0.29683 0.10634 23 3S 0.38336 -0.33318 -0.22196 -0.09299 -0.78829 24 3PX -0.01057 0.15171 -0.12577 0.06596 0.42619 25 3PY -0.23738 0.24407 0.15367 0.14109 -0.31772 26 3PZ -0.03970 -0.10755 -0.12351 -0.29715 -0.51394 27 4XX 0.02423 0.00656 -0.00118 0.00945 -0.02249 28 4YY -0.04818 -0.00984 0.03582 0.02181 0.06175 29 4ZZ 0.00360 0.00302 0.00884 -0.03358 0.00140 30 4XY 0.01062 0.00404 0.01022 -0.03076 -0.00323 31 4XZ 0.00441 0.00193 -0.02139 0.04191 -0.03478 32 4YZ 0.00396 -0.00497 -0.02108 0.01768 0.00897 33 4 C 1S -0.00367 -0.00698 0.00585 -0.00732 -0.03956 34 2S -0.15056 -0.01168 0.15588 0.06777 -0.06056 35 2PX -0.09094 0.03691 0.18084 0.08538 -0.07418 36 2PY -0.19866 -0.02573 0.07188 0.06761 0.25183 37 2PZ 0.03704 0.02664 0.10955 0.29679 -0.10610 38 3S 0.38168 0.33109 -0.22542 -0.09426 0.78834 39 3PX -0.00908 -0.15264 -0.12410 0.06661 -0.42613 40 3PY 0.23835 0.24290 -0.15559 -0.14128 -0.31782 41 3PZ -0.04106 0.10618 -0.12464 -0.29772 0.51366 42 4XX 0.02423 -0.00658 -0.00113 0.00943 0.02251 43 4YY -0.04816 0.01015 0.03579 0.02185 -0.06173 44 4ZZ 0.00360 -0.00296 0.00885 -0.03357 -0.00145 45 4XY -0.01061 0.00397 -0.01026 0.03078 -0.00322 46 4XZ 0.00438 -0.00207 -0.02140 0.04186 0.03484 47 4YZ -0.00394 -0.00479 0.02111 -0.01771 0.00899 48 5 C 1S 0.01103 0.00804 0.00084 0.00429 0.01565 49 2S 0.05313 -0.06007 -0.04800 0.03021 -0.04698 50 2PX -0.13046 0.08939 0.09554 -0.02928 -0.36710 51 2PY 0.08078 -0.08522 -0.13739 0.04767 0.07449 52 2PZ -0.14795 -0.06404 0.00658 0.04362 0.02975 53 3S -0.43928 -0.05384 0.22896 0.14088 -1.05696 54 3PX 0.17377 -0.16785 -0.05564 0.11803 0.25291 55 3PY -0.41129 -0.01717 0.31864 0.15475 -0.73673 56 3PZ 0.45895 -0.06980 -0.00130 -0.00305 0.31081 57 4XX 0.01519 -0.00044 -0.01098 0.01733 -0.00239 58 4YY 0.01847 -0.00176 0.03468 -0.04322 -0.00836 59 4ZZ -0.01917 -0.00192 -0.02424 0.04403 -0.00489 60 4XY 0.00772 -0.00450 -0.01513 -0.00958 -0.00493 61 4XZ 0.00525 0.00125 -0.00477 -0.02837 0.03308 62 4YZ -0.03814 0.01025 0.01438 0.00440 -0.02584 63 6 H 1S 0.03055 0.03282 0.14837 -0.18508 -0.10011 64 2S -0.13287 -0.05477 0.02592 0.24937 -0.22677 65 7 C 1S 0.00218 0.00612 0.00135 -0.00054 -0.00222 66 2S -0.12870 -0.02536 -0.02715 0.13380 0.09958 67 2PX 0.02245 -0.08638 0.16657 0.22857 0.03868 68 2PY -0.05009 0.06526 0.09354 -0.15901 0.05115 69 2PZ 0.29391 0.09629 -0.01514 -0.27908 -0.17797 70 3S 0.15349 0.11725 -0.15351 -0.09470 -0.51720 71 3PX -0.05086 -0.12295 -0.18422 -0.29441 -0.26825 72 3PY -0.01714 -0.08973 -0.11669 0.22587 0.29071 73 3PZ -0.35073 0.06279 0.03640 0.34240 0.41374 74 4XX 0.00311 -0.01229 -0.00153 -0.04280 -0.00379 75 4YY -0.01097 0.00863 -0.02287 0.05140 0.00318 76 4ZZ -0.01401 0.01243 0.00775 0.01877 -0.00225 77 4XY 0.01382 0.00189 0.00784 0.02442 0.00099 78 4XZ 0.03100 -0.00289 0.02113 0.01451 0.00812 79 4YZ -0.00138 -0.00256 0.03170 -0.01262 0.00487 80 8 H 1S -0.03427 -0.03279 -0.00616 -0.21360 -0.07872 81 2S -0.03309 -0.20095 0.05034 0.06963 -0.20127 82 9 H 1S 0.08789 0.00062 0.14801 -0.00280 0.06019 83 2S -0.06860 0.01353 -0.03738 -0.01883 0.04747 84 10 C 1S 0.00217 -0.00612 0.00140 -0.00053 0.00223 85 2S -0.12864 0.02542 -0.02730 0.13382 -0.09956 86 2PX 0.02264 0.08783 0.16584 0.22839 -0.03828 87 2PY 0.05013 0.06444 -0.09402 0.15885 0.05154 88 2PZ 0.29382 -0.09704 -0.01440 -0.27910 0.17795 89 3S 0.15302 -0.11888 -0.15294 -0.09505 0.51733 90 3PX -0.05126 0.12136 -0.18538 -0.29465 0.26765 91 3PY 0.01609 -0.08890 0.11709 -0.22590 0.29007 92 3PZ -0.35088 -0.06181 0.03714 0.34288 -0.41387 93 4XX 0.00313 0.01224 -0.00162 -0.04281 0.00373 94 4YY -0.01098 -0.00877 -0.02282 0.05141 -0.00312 95 4ZZ -0.01403 -0.01236 0.00787 0.01877 0.00226 96 4XY -0.01381 0.00183 -0.00784 -0.02443 0.00095 97 4XZ 0.03099 0.00305 0.02112 0.01456 -0.00809 98 4YZ 0.00137 -0.00285 -0.03166 0.01261 0.00484 99 11 H 1S -0.03427 0.03260 -0.00645 -0.21373 0.07849 100 2S -0.03317 0.20148 0.04852 0.06920 0.20125 101 12 H 1S 0.08789 0.00055 0.14804 -0.00267 -0.06005 102 2S -0.06860 -0.01385 -0.03729 -0.01882 -0.04755 103 13 H 1S -0.03615 -0.00558 0.12898 -0.23642 0.16667 104 2S -0.04926 -0.12728 -0.07713 0.06139 -0.13179 105 14 H 1S -0.03600 0.00653 0.12905 -0.23622 -0.16689 106 2S -0.04973 0.12671 -0.07831 0.06106 0.13167 107 15 C 1S -0.00427 -0.00010 -0.02085 -0.01001 -0.00001 108 2S -0.00639 0.00094 0.19031 0.05773 0.00007 109 2PX -0.07803 0.00136 0.27676 0.04134 0.00010 110 2PY -0.00023 -0.85964 0.00384 0.00043 -0.21229 111 2PZ -0.30454 -0.00186 -0.41908 -0.01548 -0.00015 112 3S -0.03754 -0.00126 -0.25225 -0.02320 -0.00006 113 3PX 0.24380 -0.00363 -0.77469 0.08475 -0.00023 114 3PY 0.00038 1.53124 -0.00703 -0.00083 0.44705 115 3PZ 0.60685 0.00538 1.23908 0.04071 0.00044 116 4XX 0.02956 0.00010 0.02568 0.00341 0.00001 117 4YY -0.02038 -0.00013 -0.03444 0.00813 -0.00001 118 4ZZ -0.03647 -0.00015 -0.03376 -0.01801 -0.00003 119 4XY 0.00001 0.04086 -0.00018 -0.00002 0.02139 120 4XZ 0.01449 -0.00012 -0.02987 0.02048 0.00000 121 4YZ -0.00001 -0.03907 0.00018 0.00003 -0.01823 122 16 H 1S 0.12794 -0.00056 -0.11600 0.05458 -0.00002 123 2S 0.13108 -0.00042 -0.08783 0.05251 -0.00004 124 17 H 1S -0.11596 -0.00137 -0.32320 -0.04213 -0.00013 125 2S -0.17752 -0.00179 -0.43417 -0.05978 -0.00015 126 18 O 1S -0.00397 0.00598 0.00234 0.00156 0.00236 127 2S -0.07621 -0.11461 -0.14333 -0.08094 -0.04499 128 2PX -0.10727 0.01034 0.01026 -0.07986 -0.07911 129 2PY -0.08908 -0.20250 -0.12322 -0.05910 -0.12329 130 2PZ -0.09561 -0.03872 -0.09484 -0.00205 0.03255 131 3S 0.34552 0.38577 0.52034 0.30922 0.39340 132 3PX -0.01706 -0.23557 -0.02463 0.05670 -0.07575 133 3PY 0.11038 0.05932 0.14186 0.06691 0.07932 134 3PZ -0.13736 0.25063 0.00778 -0.05764 -0.03417 135 4XX -0.02383 -0.02212 -0.04088 -0.00819 0.00404 136 4YY -0.00677 -0.00458 -0.00169 -0.02089 -0.00609 137 4ZZ -0.02250 -0.02606 -0.04430 -0.01566 0.00863 138 4XY 0.01359 -0.05686 -0.01524 0.00881 -0.00473 139 4XZ -0.01834 -0.01739 -0.01090 -0.03144 -0.04765 140 4YZ -0.00292 0.05012 0.02361 -0.00732 -0.00638 141 19 O 1S -0.00397 -0.00596 0.00239 0.00157 -0.00235 142 2S -0.07619 0.11328 -0.14444 -0.08105 0.04481 143 2PX -0.10731 -0.01024 0.01023 -0.07994 0.07904 144 2PY 0.08900 -0.20130 0.12509 0.05936 -0.12310 145 2PZ -0.09557 0.03801 -0.09514 -0.00198 -0.03260 146 3S 0.34543 -0.38084 0.52426 0.30996 -0.39282 147 3PX -0.01694 0.23546 -0.02668 0.05646 0.07575 148 3PY -0.11030 0.05804 -0.14252 -0.06704 0.07917 149 3PZ -0.13757 -0.25053 0.00994 -0.05755 0.03417 150 4XX -0.02383 0.02177 -0.04110 -0.00820 -0.00407 151 4YY -0.00678 0.00454 -0.00175 -0.02090 0.00607 152 4ZZ -0.02249 0.02567 -0.04455 -0.01565 -0.00867 153 4XY -0.01362 -0.05673 0.01573 -0.00875 -0.00475 154 4XZ -0.01832 0.01723 -0.01107 -0.03151 0.04761 155 4YZ 0.00296 0.04991 -0.02402 0.00729 -0.00639 156 20 C 1S -0.00223 0.04520 -0.01526 -0.01016 0.01367 157 2S 0.00021 -0.08401 -0.11171 0.15989 0.00891 158 2PX -0.34196 -0.10812 0.10069 -0.23118 0.42471 159 2PY 0.00741 0.20302 0.22714 0.06865 -0.08564 160 2PZ -0.17996 -0.03244 0.00605 0.05515 -0.02697 161 3S -0.03600 -0.71998 -0.16269 -0.19755 -0.36071 162 3PX 0.50896 0.58267 -0.33593 0.34466 -0.92177 163 3PY -0.06420 0.44747 -0.52731 -0.05520 0.13217 164 3PZ 0.20774 -0.16070 0.08008 -0.13537 -0.12813 165 4XX -0.02194 -0.01121 -0.00970 0.00242 0.01403 166 4YY -0.00033 0.02721 -0.03354 0.01385 -0.00957 167 4ZZ 0.01075 -0.01089 0.01447 -0.01074 0.02346 168 4XY 0.02453 0.01204 -0.03420 0.03315 0.00603 169 4XZ 0.00259 -0.01389 0.02248 -0.00141 -0.02436 170 4YZ -0.02622 -0.01556 -0.00053 0.00193 0.00141 171 21 H 1S 0.12280 0.12172 -0.06035 -0.05652 0.00692 172 2S 0.02869 -0.31871 0.32925 -0.07964 0.00036 173 22 C 1S -0.00223 -0.04536 -0.01485 -0.01013 -0.01370 174 2S 0.00021 0.08326 -0.11261 0.15979 -0.00898 175 2PX -0.34180 0.10893 0.10004 -0.23080 -0.42496 176 2PY -0.00746 0.20085 -0.22895 -0.06863 -0.08594 177 2PZ -0.17996 0.03290 0.00569 0.05496 0.02694 178 3S -0.03635 0.71823 -0.16843 -0.19811 0.36066 179 3PX 0.50826 -0.58559 -0.33152 0.34412 0.92190 180 3PY 0.06394 0.45221 0.52377 0.05489 0.13261 181 3PZ 0.20792 0.16084 0.07904 -0.13534 0.12817 182 4XX -0.02194 0.01112 -0.00980 0.00243 -0.01404 183 4YY -0.00033 -0.02748 -0.03327 0.01384 0.00954 184 4ZZ 0.01075 0.01099 0.01437 -0.01072 -0.02346 185 4XY -0.02453 0.01232 0.03409 -0.03317 0.00601 186 4XZ 0.00258 0.01410 0.02233 -0.00145 0.02439 187 4YZ 0.02622 -0.01555 0.00067 -0.00192 0.00141 188 23 H 1S 0.12278 -0.12238 -0.05919 -0.05644 -0.00706 189 2S 0.02869 0.32145 0.32664 -0.07977 -0.00027 76 77 78 79 80 V V V V V Eigenvalues -- 0.57467 0.60550 0.61900 0.63677 0.64621 1 1 C 1S -0.04633 -0.02623 0.01408 -0.01255 0.00102 2 2S 0.03250 -0.00640 -0.11812 -0.11279 -0.02850 3 2PX -0.13019 -0.05009 0.03066 -0.15878 0.00067 4 2PY -0.12526 -0.10271 -0.01968 0.20498 -0.01438 5 2PZ -0.07620 -0.18504 0.06690 -0.17080 -0.47631 6 3S -0.15286 -0.31907 0.20907 0.69128 0.47167 7 3PX 0.44486 0.45112 -0.23762 0.33630 0.07760 8 3PY -0.00196 0.30557 0.18134 -1.03644 -0.25430 9 3PZ 0.00271 -0.14137 0.02319 0.00358 0.67630 10 4XX 0.02051 0.02112 0.01123 -0.04992 -0.01354 11 4YY -0.03096 -0.03320 -0.04556 0.02829 0.01777 12 4ZZ -0.03576 -0.02672 0.03473 0.00281 -0.00486 13 4XY 0.04085 0.02578 0.01118 0.02038 0.02180 14 4XZ 0.05642 0.04831 -0.02307 -0.01903 -0.01280 15 4YZ 0.01875 0.03574 0.00862 0.02275 0.00159 16 2 H 1S -0.26019 -0.16275 -0.12941 0.07981 0.00934 17 2S 0.09704 -0.03079 0.00560 0.40100 0.06694 18 3 C 1S 0.02102 0.01794 -0.01742 0.01100 0.03919 19 2S -0.03462 -0.14877 -0.14818 0.11212 -0.04538 20 2PX 0.18519 -0.04446 -0.42897 -0.27068 -0.13880 21 2PY -0.29140 -0.07022 0.02738 -0.09884 0.18139 22 2PZ -0.12656 -0.25514 -0.19851 -0.24731 -0.08356 23 3S -0.07872 0.22929 0.43145 -0.60572 -0.16971 24 3PX -0.17127 0.11885 0.42003 0.56248 0.44513 25 3PY 0.32792 -0.28712 0.08126 0.17882 -0.07305 26 3PZ 0.00070 0.07505 0.19057 0.01139 -0.16155 27 4XX -0.00110 0.00500 -0.00282 0.03396 0.02032 28 4YY 0.03074 -0.00892 -0.01516 0.02844 0.04160 29 4ZZ -0.00806 -0.00468 -0.03593 -0.04563 -0.02874 30 4XY -0.01556 -0.00203 0.00167 0.04491 -0.01269 31 4XZ -0.01315 -0.01794 0.04548 -0.00024 -0.02523 32 4YZ 0.02101 0.00072 0.04354 -0.01254 0.00424 33 4 C 1S 0.02103 -0.01791 -0.01741 0.01116 -0.03916 34 2S -0.03465 0.14903 -0.14807 0.11198 0.04575 35 2PX 0.18528 0.04488 -0.42889 -0.27113 0.13783 36 2PY 0.29130 -0.06995 -0.02754 0.09801 0.18162 37 2PZ -0.12665 0.25547 -0.19832 -0.24761 0.08275 38 3S -0.07870 -0.22998 0.43100 -0.60677 0.16770 39 3PX -0.17123 -0.11909 0.42019 0.56404 -0.44320 40 3PY -0.32758 -0.28738 -0.08144 -0.17872 -0.07343 41 3PZ 0.00071 -0.07542 0.19042 0.01052 0.16155 42 4XX -0.00112 -0.00499 -0.00282 0.03403 -0.02020 43 4YY 0.03075 0.00897 -0.01518 0.02861 -0.04151 44 4ZZ -0.00805 0.00468 -0.03589 -0.04574 0.02858 45 4XY 0.01556 -0.00203 -0.00165 -0.04488 -0.01285 46 4XZ -0.01317 0.01792 0.04549 -0.00033 0.02524 47 4YZ -0.02103 0.00075 -0.04355 0.01250 0.00433 48 5 C 1S -0.04634 0.02621 0.01409 -0.01255 -0.00105 49 2S 0.03243 0.00653 -0.11809 -0.11272 0.02803 50 2PX -0.12994 0.04987 0.03086 -0.15891 -0.00113 51 2PY 0.12517 -0.10268 0.01964 -0.20488 -0.01500 52 2PZ -0.07624 0.18490 0.06707 -0.17249 0.47578 53 3S -0.15240 0.31908 0.20966 0.69277 -0.46925 54 3PX 0.44468 -0.45040 -0.23805 0.33690 -0.07653 55 3PY 0.00215 0.30626 -0.18096 1.03738 -0.25102 56 3PZ 0.00248 0.14140 0.02339 0.00566 -0.67610 57 4XX 0.02051 -0.02111 0.01120 -0.04994 0.01337 58 4YY -0.03099 0.03326 -0.04553 0.02835 -0.01766 59 4ZZ -0.03575 0.02666 0.03476 0.00279 0.00487 60 4XY -0.04084 0.02574 -0.01117 -0.02046 0.02175 61 4XZ 0.05644 -0.04832 -0.02310 -0.01909 0.01272 62 4YZ -0.01874 0.03573 -0.00854 -0.02278 0.00151 63 6 H 1S -0.26019 0.16281 -0.12931 0.07994 -0.00903 64 2S 0.09706 0.03108 0.00564 0.40138 -0.06559 65 7 C 1S 0.01558 -0.00149 -0.00881 0.00151 -0.03158 66 2S -0.10468 -0.10795 -0.00455 0.02658 0.29248 67 2PX 0.04304 -0.08072 0.12324 0.16161 0.07586 68 2PY -0.31567 -0.01065 0.18182 -0.23150 -0.42775 69 2PZ 0.29913 0.36422 -0.02931 -0.13746 -0.04028 70 3S 0.32142 0.41328 -0.11745 0.07566 -1.22629 71 3PX -0.14504 0.16685 -0.14351 -0.36653 -0.21146 72 3PY 0.46802 0.09280 -0.31474 0.59673 0.97558 73 3PZ -0.31357 -0.99082 0.10371 0.48149 0.28546 74 4XX -0.01735 0.02031 0.00493 -0.04335 0.03412 75 4YY 0.03125 -0.00696 -0.02413 0.05763 -0.04425 76 4ZZ -0.00012 -0.01719 0.00442 -0.00667 -0.00149 77 4XY 0.01913 0.00253 0.01482 -0.00273 -0.00477 78 4XZ 0.00448 0.01019 0.02308 -0.00633 0.02427 79 4YZ -0.00809 0.00242 -0.02782 0.05111 0.02144 80 8 H 1S -0.05611 0.05967 -0.12192 -0.10614 -0.06766 81 2S -0.02809 -0.00396 0.00001 -0.20485 -0.19126 82 9 H 1S 0.00576 0.01149 -0.00398 -0.05496 -0.05713 83 2S 0.00865 0.07788 -0.00855 -0.14501 -0.21636 84 10 C 1S 0.01557 0.00151 -0.00881 0.00143 0.03159 85 2S -0.10466 0.10796 -0.00445 0.02745 -0.29246 86 2PX 0.04314 0.08078 0.12344 0.16170 -0.07514 87 2PY 0.31586 -0.01052 -0.18172 0.23258 -0.42697 88 2PZ 0.29897 -0.36424 -0.02953 -0.13758 0.04001 89 3S 0.32119 -0.41318 -0.11799 0.07187 1.22663 90 3PX -0.14509 -0.16704 -0.14392 -0.36694 0.20988 91 3PY -0.46834 0.09269 0.31465 -0.59916 0.97344 92 3PZ -0.31333 0.99090 0.10462 0.48245 -0.28422 93 4XX -0.01734 -0.02035 0.00492 -0.04324 -0.03428 94 4YY 0.03125 0.00700 -0.02412 0.05748 0.04445 95 4ZZ -0.00013 0.01720 0.00442 -0.00665 0.00144 96 4XY -0.01914 0.00252 -0.01481 0.00274 -0.00480 97 4XZ 0.00449 -0.01016 0.02307 -0.00622 -0.02428 98 4YZ 0.00807 0.00239 0.02784 -0.05122 0.02124 99 11 H 1S -0.05610 -0.05967 -0.12203 -0.10625 0.06726 100 2S -0.02803 0.00380 -0.00003 -0.20546 0.19042 101 12 H 1S 0.00578 -0.01140 -0.00401 -0.05503 0.05699 102 2S 0.00863 -0.07794 -0.00866 -0.14568 0.21589 103 13 H 1S -0.00331 0.05377 -0.27748 0.11935 0.11465 104 2S 0.00413 -0.07047 0.03204 -0.19699 -0.16073 105 14 H 1S -0.00325 -0.05360 -0.27751 0.11985 -0.11423 106 2S 0.00417 0.07034 0.03198 -0.19778 0.16003 107 15 C 1S 0.00469 0.00000 -0.00417 0.00218 0.00001 108 2S -0.06312 0.00003 -0.06889 0.07587 0.00015 109 2PX 0.04734 0.00003 -0.01927 0.02646 0.00001 110 2PY -0.00021 -0.01235 -0.00002 0.00002 0.00275 111 2PZ 0.01043 0.00006 -0.12377 0.03522 -0.00001 112 3S 0.08114 -0.00009 0.22551 -0.14318 -0.00027 113 3PX -0.32429 0.00000 -0.14482 -0.01492 0.00004 114 3PY 0.00035 -0.02451 -0.00010 -0.00015 0.07901 115 3PZ 0.07575 -0.00026 0.54237 -0.14816 0.00002 116 4XX 0.00806 -0.00001 0.01862 0.00699 0.00003 117 4YY -0.00965 0.00000 0.00151 -0.02446 -0.00004 118 4ZZ 0.00181 0.00002 -0.02912 0.02347 0.00003 119 4XY 0.00001 0.02351 0.00002 0.00001 -0.01406 120 4XZ -0.02424 0.00001 -0.03070 0.01744 0.00003 121 4YZ -0.00001 -0.01305 0.00000 0.00000 -0.00501 122 16 H 1S -0.07793 0.00002 -0.07334 0.06623 0.00016 123 2S -0.16631 -0.00002 -0.02023 -0.04165 -0.00001 124 17 H 1S -0.05587 0.00011 -0.21432 0.11972 0.00015 125 2S -0.01999 0.00011 -0.26701 0.05919 -0.00003 126 18 O 1S 0.00409 -0.00690 0.00144 -0.00695 0.00341 127 2S -0.00988 0.01803 -0.07142 0.07670 -0.04167 128 2PX 0.05590 -0.08024 -0.02017 0.02229 0.02440 129 2PY 0.08114 -0.12708 0.08255 -0.14751 0.03742 130 2PZ -0.03657 0.04692 -0.08769 0.02387 0.04099 131 3S -0.19050 0.50391 0.06090 0.08147 -0.04200 132 3PX -0.09456 0.18599 -0.00216 0.06873 -0.04846 133 3PY -0.05435 0.09680 -0.05586 0.04544 0.03668 134 3PZ 0.09112 -0.12723 0.01940 -0.05545 0.04672 135 4XX -0.02204 0.04663 -0.02067 0.03145 -0.03338 136 4YY 0.00080 -0.00582 -0.02448 0.02902 -0.00031 137 4ZZ 0.00313 0.00774 -0.02400 0.01841 -0.00351 138 4XY -0.01180 0.01929 -0.01040 0.01826 -0.00140 139 4XZ 0.03320 -0.06066 0.02434 -0.00959 0.01229 140 4YZ 0.00505 -0.01503 0.01273 -0.00403 0.00314 141 19 O 1S 0.00409 0.00690 0.00145 -0.00694 -0.00343 142 2S -0.00984 -0.01796 -0.07140 0.07648 0.04193 143 2PX 0.05582 0.08027 -0.02008 0.02231 -0.02443 144 2PY -0.08120 -0.12695 -0.08267 0.14742 0.03796 145 2PZ -0.03649 -0.04687 -0.08768 0.02404 -0.04096 146 3S -0.19040 -0.50396 0.06015 0.08173 0.04240 147 3PX -0.09441 -0.18600 -0.00245 0.06867 0.04875 148 3PY 0.05433 0.09673 0.05596 -0.04565 0.03651 149 3PZ 0.09092 0.12725 0.01959 -0.05533 -0.04695 150 4XX -0.02199 -0.04660 -0.02070 0.03133 0.03350 151 4YY 0.00080 0.00586 -0.02445 0.02900 0.00041 152 4ZZ 0.00314 -0.00773 -0.02400 0.01838 0.00358 153 4XY 0.01176 0.01926 0.01041 -0.01826 -0.00146 154 4XZ 0.03317 0.06066 0.02440 -0.00956 -0.01233 155 4YZ -0.00502 -0.01502 -0.01276 0.00405 0.00315 156 20 C 1S -0.00238 -0.01397 -0.01292 0.00390 0.00896 157 2S -0.28990 -0.27493 -0.23751 0.07803 -0.12460 158 2PX 0.11137 0.24777 0.18044 0.02014 -0.06884 159 2PY -0.04267 -0.27914 0.04548 0.14337 0.18586 160 2PZ -0.11406 -0.21645 -0.04817 0.09250 0.10023 161 3S 0.55240 0.71451 0.26939 -0.48756 0.74082 162 3PX -0.21078 -0.65941 -0.21975 0.03837 0.31494 163 3PY 0.12518 0.40044 -0.13110 -0.45081 -0.84700 164 3PZ 0.20959 0.55854 0.02936 -0.04715 0.10653 165 4XX 0.01660 0.02735 -0.02976 -0.02361 -0.04153 166 4YY -0.03306 -0.05323 -0.03422 -0.01494 0.03353 167 4ZZ -0.00421 0.00781 0.00773 0.03247 -0.00366 168 4XY -0.00820 -0.00258 -0.02016 0.00424 -0.00331 169 4XZ 0.01691 0.00070 0.01727 0.00247 -0.00239 170 4YZ 0.03497 0.00640 0.03066 -0.05268 -0.00886 171 21 H 1S -0.08867 -0.09491 -0.13799 0.22919 0.17991 172 2S 0.03299 0.04667 0.10726 0.17943 0.27247 173 22 C 1S -0.00242 0.01397 -0.01290 0.00393 -0.00895 174 2S -0.28987 0.27510 -0.23727 0.07738 0.12472 175 2PX 0.11168 -0.24794 0.18012 0.02008 0.06888 176 2PY 0.04305 -0.27917 -0.04571 -0.14411 0.18523 177 2PZ -0.11424 0.21632 -0.04800 0.09283 -0.09994 178 3S 0.55300 -0.71479 0.26884 -0.48410 -0.74254 179 3PX -0.21174 0.65967 -0.21867 0.03905 -0.31469 180 3PY -0.12498 0.40058 0.13172 0.45424 -0.84511 181 3PZ 0.20999 -0.55823 0.02876 -0.04619 -0.10676 182 4XX 0.01662 -0.02733 -0.02981 -0.02378 0.04143 183 4YY -0.03311 0.05325 -0.03417 -0.01481 -0.03361 184 4ZZ -0.00419 -0.00780 0.00772 0.03246 0.00379 185 4XY 0.00822 -0.00263 0.02016 -0.00422 -0.00332 186 4XZ 0.01690 -0.00071 0.01727 0.00244 0.00243 187 4YZ -0.03499 0.00644 -0.03065 0.05271 -0.00869 188 23 H 1S -0.08878 0.09512 -0.13783 0.22992 -0.17922 189 2S 0.03329 -0.04659 0.10725 0.18064 -0.27165 81 82 83 84 85 V V V V V Eigenvalues -- 0.67781 0.68827 0.70861 0.72263 0.74505 1 1 C 1S 0.01487 -0.00377 0.02265 0.00057 0.00012 2 2S -0.23461 -0.07678 -0.27905 -0.10589 0.09734 3 2PX -0.16707 -0.00413 -0.35155 -0.08735 0.33206 4 2PY 0.17322 0.16981 0.27907 -0.09141 0.05504 5 2PZ 0.05653 0.02885 -0.08504 -0.63559 0.09468 6 3S 0.99630 -0.06969 0.63891 0.41441 -0.02843 7 3PX -0.01027 0.15714 0.92146 -0.16753 -0.61366 8 3PY -0.64697 -0.28595 -0.59565 0.21434 -0.14384 9 3PZ -0.15937 -0.00378 0.17904 1.56142 -0.17553 10 4XX -0.03995 0.00717 0.00258 -0.00474 -0.00578 11 4YY 0.01360 -0.02146 0.01190 -0.04211 -0.01848 12 4ZZ 0.03017 0.01242 -0.00405 0.03005 0.03234 13 4XY 0.00460 0.00979 0.00072 0.01692 -0.01529 14 4XZ -0.02746 0.02298 -0.02026 0.00634 -0.00075 15 4YZ 0.00319 -0.03627 0.00773 -0.01620 -0.01001 16 2 H 1S 0.07513 -0.18604 0.04130 -0.09139 -0.06891 17 2S 0.09112 0.10601 0.21167 -0.00674 0.08022 18 3 C 1S -0.04735 -0.03151 -0.02877 0.01462 0.02472 19 2S 0.13013 -0.06940 -0.15337 0.09952 -0.14592 20 2PX -0.40771 0.30382 0.06757 0.09276 -0.28343 21 2PY -0.22609 -0.12067 0.23318 -0.10821 0.08135 22 2PZ -0.25048 0.10117 0.20142 0.02103 -0.25051 23 3S -0.60538 0.39509 -0.38270 0.45524 0.30215 24 3PX 0.75307 -0.70110 -0.01551 -0.38493 0.83319 25 3PY 0.36796 -0.23601 -0.36848 0.26822 -0.05486 26 3PZ 0.37869 0.02784 -0.48208 -0.01661 0.47827 27 4XX 0.01681 -0.01273 -0.02252 0.01210 -0.00160 28 4YY -0.04803 -0.01642 -0.03853 0.02662 0.01474 29 4ZZ -0.01948 -0.00297 -0.00614 0.00010 -0.01593 30 4XY -0.00138 -0.00883 0.02998 -0.03891 -0.01244 31 4XZ 0.05013 0.03019 0.06042 -0.03087 -0.00982 32 4YZ -0.00653 0.00995 -0.03256 0.01908 0.00715 33 4 C 1S 0.04734 0.03153 -0.02876 0.01460 -0.02476 34 2S -0.13031 0.06949 -0.15338 0.09955 0.14600 35 2PX 0.40787 -0.30367 0.06718 0.09313 0.28340 36 2PY -0.22616 -0.12054 -0.23320 0.10847 0.08125 37 2PZ 0.25072 -0.10112 0.20133 0.02106 0.25066 38 3S 0.60519 -0.39459 -0.38285 0.45533 -0.30243 39 3PX -0.75315 0.70066 -0.01489 -0.38557 -0.83329 40 3PY 0.36812 -0.23630 0.36774 -0.26790 -0.05466 41 3PZ -0.37905 -0.02766 -0.48185 -0.01657 -0.47853 42 4XX -0.01683 0.01272 -0.02251 0.01210 0.00156 43 4YY 0.04798 0.01646 -0.03851 0.02658 -0.01475 44 4ZZ 0.01950 0.00299 -0.00618 0.00013 0.01595 45 4XY -0.00143 -0.00878 -0.02996 0.03890 -0.01242 46 4XZ -0.05010 -0.03022 0.06043 -0.03087 0.00986 47 4YZ -0.00651 0.00992 0.03259 -0.01910 0.00717 48 5 C 1S -0.01486 0.00376 0.02266 0.00055 -0.00011 49 2S 0.23443 0.07693 -0.27913 -0.10587 -0.09732 50 2PX 0.16700 0.00419 -0.35158 -0.08728 -0.33245 51 2PY 0.17304 0.17003 -0.27911 0.09115 0.05524 52 2PZ -0.05646 -0.02926 -0.08500 -0.63548 -0.09449 53 3S -0.99606 0.06928 0.63955 0.41390 0.02832 54 3PX 0.01056 -0.15742 0.92081 -0.16714 0.61425 55 3PY -0.64678 -0.28660 0.59601 -0.21399 -0.14433 56 3PZ 0.15917 0.00468 0.17934 1.56081 0.17512 57 4XX 0.03995 -0.00714 0.00256 -0.00472 0.00581 58 4YY -0.01358 0.02139 0.01191 -0.04211 0.01845 59 4ZZ -0.03019 -0.01238 -0.00402 0.03002 -0.03233 60 4XY 0.00462 0.00978 -0.00072 -0.01694 -0.01526 61 4XZ 0.02747 -0.02297 -0.02027 0.00638 0.00072 62 4YZ 0.00318 -0.03625 -0.00775 0.01625 -0.01005 63 6 H 1S -0.07504 0.18591 0.04142 -0.09160 0.06890 64 2S -0.09120 -0.10621 0.21171 -0.00685 -0.08047 65 7 C 1S -0.00796 -0.02505 -0.00227 -0.02534 -0.00465 66 2S 0.16478 0.26136 -0.04192 0.13668 0.02142 67 2PX 0.08386 -0.04497 0.07843 0.04929 -0.09249 68 2PY -0.01246 -0.47077 0.02291 0.30084 -0.00064 69 2PZ -0.26582 -0.15544 -0.15191 -0.15051 -0.06752 70 3S -0.56558 -0.90215 0.05248 -1.05340 0.01703 71 3PX -0.25721 -0.05409 -0.28970 -0.18045 0.25455 72 3PY 0.32656 1.37143 0.12620 -0.70408 -0.00577 73 3PZ 0.93214 0.65048 0.37040 0.49649 0.28397 74 4XX -0.00532 0.01004 -0.01133 0.03570 -0.00350 75 4YY 0.00159 -0.04255 0.00393 -0.01061 -0.00006 76 4ZZ 0.00690 0.02919 0.00000 -0.05460 -0.00041 77 4XY -0.00209 0.00173 0.01252 -0.03227 0.00039 78 4XZ -0.00641 -0.01828 0.01279 0.00438 -0.01385 79 4YZ -0.00105 0.00023 0.04778 0.00451 -0.00446 80 8 H 1S -0.06337 -0.12414 -0.06955 0.00679 -0.05903 81 2S -0.17699 -0.29992 -0.13137 -0.12682 0.04605 82 9 H 1S -0.09565 -0.16755 0.02205 -0.21141 -0.01977 83 2S -0.16257 -0.29668 -0.20838 0.09555 -0.09583 84 10 C 1S 0.00796 0.02504 -0.00226 -0.02535 0.00465 85 2S -0.16484 -0.26121 -0.04190 0.13679 -0.02135 86 2PX -0.08393 0.04483 0.07837 0.04924 0.09243 87 2PY -0.01234 -0.47099 -0.02309 -0.30049 -0.00059 88 2PZ 0.26578 0.15562 -0.15206 -0.15031 0.06771 89 3S 0.56593 0.90149 0.05217 -1.05363 -0.01697 90 3PX 0.25729 0.05423 -0.28948 -0.18038 -0.25448 91 3PY 0.32599 1.37185 -0.12549 0.70287 -0.00576 92 3PZ -0.93229 -0.65111 0.37121 0.49590 -0.28460 93 4XX 0.00531 -0.00998 -0.01132 0.03569 0.00352 94 4YY -0.00159 0.04252 0.00391 -0.01065 0.00005 95 4ZZ -0.00689 -0.02922 0.00000 -0.05455 0.00042 96 4XY -0.00210 0.00174 -0.01251 0.03227 0.00038 97 4XZ 0.00639 0.01827 0.01279 0.00437 0.01385 98 4YZ -0.00108 0.00023 -0.04779 -0.00453 -0.00440 99 11 H 1S 0.06332 0.12414 -0.06939 0.00660 0.05910 100 2S 0.17716 0.30016 -0.13145 -0.12691 -0.04581 101 12 H 1S 0.09569 0.16751 0.02202 -0.21137 0.01986 102 2S 0.16239 0.29674 -0.20844 0.09528 0.09606 103 13 H 1S -0.17487 -0.12544 -0.08958 0.06724 0.03610 104 2S 0.06316 0.34285 -0.05933 0.07120 -0.11542 105 14 H 1S 0.17486 0.12545 -0.08954 0.06712 -0.03639 106 2S -0.06319 -0.34271 -0.05951 0.07150 0.11562 107 15 C 1S -0.00001 0.00000 -0.01303 0.00775 0.00000 108 2S 0.00001 0.00008 -0.05463 0.09221 0.00001 109 2PX 0.00006 -0.00002 0.06749 -0.07119 0.00001 110 2PY -0.04976 -0.12010 0.00005 0.00000 -0.02837 111 2PZ 0.00007 -0.00003 0.20827 -0.08725 0.00007 112 3S 0.00003 -0.00013 0.14537 -0.21461 -0.00003 113 3PX -0.00023 0.00009 -0.39519 0.27996 -0.00006 114 3PY 0.10947 0.19903 -0.00011 0.00004 0.15235 115 3PZ -0.00005 0.00012 -0.33237 0.18575 -0.00006 116 4XX 0.00000 0.00001 -0.00365 0.01375 0.00002 117 4YY 0.00000 0.00004 0.00338 0.02461 0.00001 118 4ZZ -0.00001 -0.00003 -0.01098 -0.00907 -0.00003 119 4XY 0.01351 0.01327 -0.00001 0.00000 -0.01920 120 4XZ -0.00001 0.00000 -0.03945 0.00753 0.00000 121 4YZ -0.00710 -0.01347 0.00002 0.00001 0.00027 122 16 H 1S -0.00008 0.00001 -0.23385 0.07235 0.00003 123 2S -0.00011 0.00010 -0.23053 0.20871 -0.00010 124 17 H 1S -0.00008 -0.00008 -0.14848 -0.00140 -0.00012 125 2S 0.00004 -0.00002 0.24839 -0.03825 0.00013 126 18 O 1S -0.00161 -0.00610 0.01144 0.00191 0.00794 127 2S -0.04466 0.01379 -0.01288 0.04074 0.06476 128 2PX -0.09078 -0.05786 0.20938 -0.05406 0.09336 129 2PY -0.05283 -0.09920 0.08895 0.03729 0.02707 130 2PZ -0.06576 -0.10079 0.09153 -0.00011 0.04749 131 3S 0.31485 0.20158 -0.44563 -0.08676 -0.64085 132 3PX 0.05614 0.09545 -0.28492 -0.01517 -0.25162 133 3PY 0.07098 0.03266 -0.12049 0.00556 -0.15919 134 3PZ -0.02775 0.03726 0.06576 -0.00604 0.13162 135 4XX -0.00690 0.02826 -0.04106 0.02547 0.01193 136 4YY -0.01109 -0.01140 0.00419 0.00959 -0.00568 137 4ZZ -0.00352 0.00120 0.01525 0.00682 0.03606 138 4XY 0.00092 -0.00321 -0.00483 -0.00374 -0.02714 139 4XZ -0.01855 -0.00538 0.02733 -0.00766 0.02341 140 4YZ -0.01849 0.01238 0.01357 0.01420 0.04449 141 19 O 1S 0.00161 0.00611 0.01144 0.00189 -0.00794 142 2S 0.04465 -0.01379 -0.01285 0.04079 -0.06469 143 2PX 0.09094 0.05783 0.20929 -0.05406 -0.09328 144 2PY -0.05282 -0.09937 -0.08881 -0.03720 0.02708 145 2PZ 0.06581 0.10082 0.09134 -0.00007 -0.04745 146 3S -0.31499 -0.20169 -0.44548 -0.08642 0.64048 147 3PX -0.05628 -0.09551 -0.28493 -0.01492 0.25148 148 3PY 0.07097 0.03269 0.12038 -0.00569 -0.15912 149 3PZ 0.02784 -0.03722 0.06589 -0.00612 -0.13159 150 4XX 0.00687 -0.02825 -0.04103 0.02549 -0.01190 151 4YY 0.01110 0.01139 0.00420 0.00960 0.00568 152 4ZZ 0.00353 -0.00120 0.01527 0.00681 -0.03601 153 4XY 0.00092 -0.00319 0.00483 0.00372 -0.02714 154 4XZ 0.01855 0.00537 0.02733 -0.00768 -0.02342 155 4YZ -0.01849 0.01235 -0.01356 -0.01421 0.04447 156 20 C 1S -0.00471 -0.01033 -0.00339 -0.01238 0.00415 157 2S -0.10674 0.07430 -0.23200 -0.06349 0.36521 158 2PX 0.28240 -0.04684 0.07000 0.03554 -0.32907 159 2PY 0.01983 -0.18507 -0.12119 -0.03051 -0.46113 160 2PZ 0.11057 -0.14631 -0.17568 0.11680 -0.03561 161 3S 0.44350 -0.68000 0.78814 0.35914 -2.12371 162 3PX -0.66047 -0.01209 -0.23613 0.09993 1.11710 163 3PY -0.14882 0.94810 0.42348 0.18685 1.35074 164 3PZ -0.13233 0.18909 0.46754 -0.11815 -0.60316 165 4XX -0.01315 0.04521 0.03279 -0.02780 0.01374 166 4YY 0.00342 -0.03738 -0.00982 -0.00423 -0.06596 167 4ZZ -0.00412 -0.01084 -0.03340 0.01241 0.02743 168 4XY -0.00608 0.00563 -0.03990 -0.01214 0.01781 169 4XZ -0.00770 -0.00541 -0.00982 0.01253 -0.00411 170 4YZ 0.00172 0.00878 -0.01072 0.01315 -0.00659 171 21 H 1S -0.02851 -0.19302 0.03958 -0.07259 0.06034 172 2S 0.03231 -0.14889 -0.08336 -0.04551 -0.48352 173 22 C 1S 0.00471 0.01032 -0.00339 -0.01239 -0.00417 174 2S 0.10665 -0.07431 -0.23204 -0.06343 -0.36523 175 2PX -0.28232 0.04690 0.07019 0.03543 0.32934 176 2PY 0.01986 -0.18491 0.12132 0.03044 -0.46113 177 2PZ -0.11068 0.14644 -0.17557 0.11652 0.03578 178 3S -0.44326 0.68058 0.78764 0.35920 2.12423 179 3PX 0.66020 0.01202 -0.23664 0.09963 -1.11759 180 3PY -0.14889 0.94754 -0.42420 -0.18682 1.35042 181 3PZ 0.13260 -0.18918 0.46693 -0.11708 0.60298 182 4XX 0.01318 -0.04523 0.03279 -0.02778 -0.01374 183 4YY -0.00342 0.03741 -0.00984 -0.00422 0.06595 184 4ZZ 0.00408 0.01083 -0.03341 0.01241 -0.02743 185 4XY -0.00606 0.00565 0.03992 0.01213 0.01781 186 4XZ 0.00769 0.00541 -0.00982 0.01250 0.00411 187 4YZ 0.00172 0.00873 0.01071 -0.01315 -0.00661 188 23 H 1S 0.02853 0.19279 0.03943 -0.07264 -0.06044 189 2S -0.03235 0.14877 -0.08364 -0.04523 0.48322 86 87 88 89 90 V V V V V Eigenvalues -- 0.77136 0.77857 0.80106 0.80765 0.81618 1 1 C 1S -0.00462 0.00187 0.01844 -0.00523 0.00190 2 2S -0.12114 0.03166 -0.14367 0.13201 0.00933 3 2PX 0.28897 0.32606 -0.34981 -0.13762 0.06954 4 2PY 0.33540 -0.07887 0.01425 -0.13455 0.07195 5 2PZ -0.08036 -0.15165 -0.14925 -0.02670 0.05662 6 3S 0.06345 -0.43572 0.14993 0.03778 -0.18970 7 3PX -0.29843 -0.85451 0.29298 0.26829 -0.09517 8 3PY -0.73615 0.45189 0.24624 0.04920 -0.10555 9 3PZ 0.28043 0.61755 0.85705 0.10565 -0.12778 10 4XX -0.01673 -0.00352 -0.00783 -0.01541 -0.01095 11 4YY 0.01875 0.00288 -0.03483 0.01794 0.00074 12 4ZZ -0.00555 -0.01337 0.04319 0.00385 0.01090 13 4XY 0.02095 0.03480 -0.02432 -0.01606 -0.00153 14 4XZ 0.03514 0.00012 0.00739 -0.00281 0.01101 15 4YZ -0.01487 -0.01451 0.00002 0.00176 -0.00477 16 2 H 1S -0.06066 -0.02091 0.06778 0.09864 -0.02497 17 2S 0.31235 -0.20277 -0.03395 -0.06737 0.08548 18 3 C 1S 0.01656 0.01282 -0.00319 0.01284 -0.00698 19 2S -0.28378 -0.12273 -0.08889 0.06940 -0.03502 20 2PX 0.02791 0.05694 0.01045 -0.16194 0.07258 21 2PY -0.09312 -0.13726 0.44113 -0.08402 0.03981 22 2PZ -0.15418 -0.09324 0.09493 -0.00731 -0.01970 23 3S 0.39212 0.99353 1.14302 -0.10203 0.02532 24 3PX 0.06737 -0.24771 -0.73647 0.22842 -0.09702 25 3PY 0.27270 0.43874 -1.05599 0.06641 -0.03400 26 3PZ 0.13700 0.33259 0.22737 -0.07190 0.11372 27 4XX 0.00634 0.01619 -0.02271 0.01884 0.00586 28 4YY -0.01752 0.00651 0.06216 0.00379 -0.00382 29 4ZZ -0.01101 -0.01250 -0.03014 -0.00380 -0.01215 30 4XY 0.02099 -0.03056 0.00672 0.02694 -0.01074 31 4XZ -0.00361 -0.02102 0.02089 -0.02543 0.01445 32 4YZ -0.00756 0.04829 -0.01420 -0.02006 0.00794 33 4 C 1S 0.01655 0.01279 0.00317 0.01284 -0.00698 34 2S -0.28359 -0.12268 0.08894 0.06946 -0.03491 35 2PX 0.02799 0.05716 -0.01038 -0.16193 0.07269 36 2PY 0.09326 0.13750 0.44091 0.08395 -0.03951 37 2PZ -0.15406 -0.09325 -0.09499 -0.00742 -0.01966 38 3S 0.39082 0.99345 -1.14439 -0.10255 0.02488 39 3PX 0.06781 -0.24840 0.73673 0.22865 -0.09715 40 3PY -0.27320 -0.43907 -1.05533 -0.06637 0.03345 41 3PZ 0.13651 0.33237 -0.22727 -0.07137 0.11347 42 4XX 0.00635 0.01619 0.02268 0.01883 0.00589 43 4YY -0.01755 0.00644 -0.06219 0.00381 -0.00387 44 4ZZ -0.01098 -0.01246 0.03017 -0.00380 -0.01212 45 4XY -0.02100 0.03057 0.00669 -0.02696 0.01075 46 4XZ -0.00360 -0.02103 -0.02087 -0.02542 0.01443 47 4YZ 0.00757 -0.04831 -0.01409 0.02007 -0.00796 48 5 C 1S -0.00464 0.00186 -0.01843 -0.00525 0.00190 49 2S -0.12126 0.03155 0.14365 0.13217 0.00929 50 2PX 0.28900 0.32595 0.34956 -0.13753 0.06969 51 2PY -0.33527 0.07872 0.01431 0.13452 -0.07182 52 2PZ -0.08002 -0.15198 0.14963 -0.02634 0.05656 53 3S 0.06414 -0.43531 -0.14988 0.03686 -0.18952 54 3PX -0.29846 -0.85411 -0.29198 0.26793 -0.09507 55 3PY 0.73625 -0.45143 0.24610 -0.04908 0.10520 56 3PZ 0.27919 0.61882 -0.85891 0.10406 -0.12756 57 4XX -0.01674 -0.00350 0.00782 -0.01541 -0.01095 58 4YY 0.01880 0.00285 0.03486 0.01795 0.00077 59 4ZZ -0.00561 -0.01337 -0.04318 0.00383 0.01086 60 4XY -0.02096 -0.03483 -0.02429 0.01609 0.00151 61 4XZ 0.03515 0.00015 -0.00741 -0.00280 0.01101 62 4YZ 0.01482 0.01452 -0.00003 -0.00178 0.00479 63 6 H 1S -0.06063 -0.02101 -0.06764 0.09864 -0.02496 64 2S 0.31214 -0.20253 0.03393 -0.06736 0.08524 65 7 C 1S -0.00384 -0.00602 -0.00300 0.01101 -0.00103 66 2S -0.11414 -0.10431 0.06597 0.14023 -0.13473 67 2PX -0.09183 -0.04748 0.06670 -0.01735 0.22883 68 2PY -0.03219 0.12743 0.19338 -0.03543 -0.04413 69 2PZ -0.16206 -0.07080 -0.08271 0.01042 -0.01097 70 3S 0.14547 -0.22644 0.00680 -0.31045 0.37274 71 3PX 0.00651 0.25023 -0.11115 -0.11147 -0.27400 72 3PY 0.25404 -0.34341 -1.01599 -0.10368 0.18184 73 3PZ 0.57312 0.22712 0.39413 -0.16541 0.07837 74 4XX -0.02277 -0.00073 0.02973 0.01952 -0.00021 75 4YY 0.00517 -0.03614 0.02297 -0.00097 -0.00464 76 4ZZ -0.00119 0.00765 -0.04572 0.01024 -0.01623 77 4XY 0.03403 -0.01140 -0.00928 0.06578 -0.05668 78 4XZ 0.01157 0.03419 -0.05483 0.02031 -0.03962 79 4YZ 0.07809 0.00822 -0.00356 0.00910 -0.00722 80 8 H 1S -0.17438 -0.06555 0.23364 -0.02067 0.16201 81 2S -0.12460 0.19651 -0.06023 0.12953 -0.43692 82 9 H 1S 0.09768 0.00993 -0.23464 0.30254 -0.23811 83 2S -0.45627 -0.21852 0.31008 -0.04547 0.22897 84 10 C 1S -0.00384 -0.00602 0.00298 0.01103 -0.00103 85 2S -0.11411 -0.10439 -0.06594 0.14013 -0.13490 86 2PX -0.09206 -0.04723 -0.06697 -0.01762 0.22929 87 2PY 0.03245 -0.12781 0.19348 0.03582 0.04408 88 2PZ -0.16193 -0.07082 0.08274 0.01060 -0.01100 89 3S 0.14523 -0.22621 -0.00567 -0.31038 0.37322 90 3PX 0.00708 0.24935 0.11161 -0.11032 -0.27530 91 3PY -0.25500 0.34481 -1.01681 0.10193 -0.18147 92 3PZ 0.57301 0.22733 -0.39420 -0.16628 0.07829 93 4XX -0.02279 -0.00073 -0.02977 0.01955 -0.00025 94 4YY 0.00509 -0.03612 -0.02293 -0.00102 -0.00463 95 4ZZ -0.00109 0.00760 0.04574 0.01026 -0.01623 96 4XY -0.03404 0.01142 -0.00926 -0.06577 0.05667 97 4XZ 0.01162 0.03420 0.05480 0.02032 -0.03962 98 4YZ -0.07810 -0.00821 -0.00347 -0.00907 0.00720 99 11 H 1S -0.17456 -0.06554 -0.23388 -0.02056 0.16200 100 2S -0.12447 0.19634 0.06064 0.12977 -0.43748 101 12 H 1S 0.09774 0.00992 0.23439 0.30263 -0.23806 102 2S -0.45663 -0.21820 -0.31002 -0.04591 0.22948 103 13 H 1S 0.16347 -0.04456 0.06084 0.16731 -0.06482 104 2S -0.21412 0.06385 0.49721 -0.24783 0.14734 105 14 H 1S 0.16344 -0.04465 -0.06083 0.16730 -0.06486 106 2S -0.21448 0.06389 -0.49718 -0.24767 0.14718 107 15 C 1S 0.01999 -0.03761 -0.00002 -0.04914 0.00028 108 2S 0.13729 -0.16762 -0.00019 0.31141 -0.06556 109 2PX -0.00693 0.18399 0.00009 -0.26644 -0.50807 110 2PY -0.00003 -0.00004 -0.06046 0.00001 0.00006 111 2PZ -0.10284 0.35439 0.00020 -0.03647 -0.61782 112 3S -0.21106 0.48887 0.00031 -0.43889 0.08645 113 3PX 0.37617 -0.86957 -0.00041 0.72786 1.00509 114 3PY 0.00014 0.00018 0.10810 -0.00005 -0.00009 115 3PZ 0.00306 -0.90723 -0.00028 -0.06246 1.23957 116 4XX 0.00640 -0.08756 0.00003 -0.11252 -0.13048 117 4YY 0.07584 -0.03255 -0.00006 0.10602 -0.01066 118 4ZZ -0.00869 0.04582 -0.00005 -0.00783 0.13225 119 4XY -0.00001 0.00000 -0.00359 0.00001 -0.00001 120 4XZ 0.02802 -0.05085 0.00000 0.00586 -0.04025 121 4YZ 0.00000 -0.00001 -0.00154 0.00002 -0.00003 122 16 H 1S 0.16052 -0.49240 0.00005 -0.58834 -0.54743 123 2S 0.19989 -0.42883 -0.00051 0.99780 1.36302 124 17 H 1S 0.09008 -0.01655 -0.00022 -0.20286 0.54541 125 2S 0.05614 0.34926 0.00026 0.11984 -1.34461 126 18 O 1S 0.00763 -0.00463 -0.00317 0.00978 -0.00220 127 2S 0.01487 -0.19695 -0.03802 -0.13107 -0.01760 128 2PX -0.08511 0.10529 -0.08758 0.16798 0.05024 129 2PY 0.18626 -0.05672 -0.01218 0.12054 -0.00561 130 2PZ 0.05545 -0.05571 -0.13331 -0.05769 0.09636 131 3S -0.08983 0.46021 0.01590 0.20668 0.02120 132 3PX 0.01526 0.10091 0.08712 -0.17099 -0.12228 133 3PY -0.15712 -0.03152 -0.09977 -0.10306 0.01268 134 3PZ -0.08133 0.04233 0.09204 0.03309 -0.20223 135 4XX 0.01374 -0.04128 -0.00340 0.01759 0.02316 136 4YY -0.02019 -0.05473 -0.04225 -0.08468 -0.00192 137 4ZZ 0.02732 -0.08441 0.00096 -0.03591 -0.04400 138 4XY -0.02878 0.00837 -0.02722 -0.02172 -0.02746 139 4XZ -0.02723 0.01581 0.01317 -0.04415 0.01856 140 4YZ 0.01436 -0.04454 0.00422 0.00442 -0.03412 141 19 O 1S 0.00763 -0.00463 0.00316 0.00978 -0.00220 142 2S 0.01490 -0.19692 0.03795 -0.13114 -0.01752 143 2PX -0.08509 0.10529 0.08781 0.16791 0.05035 144 2PY -0.18628 0.05674 -0.01199 -0.12055 0.00559 145 2PZ 0.05548 -0.05564 0.13320 -0.05779 0.09651 146 3S -0.08968 0.46027 -0.01590 0.20674 0.02109 147 3PX 0.01528 0.10099 -0.08729 -0.17099 -0.12237 148 3PY 0.15700 0.03152 -0.09987 0.10304 -0.01265 149 3PZ -0.08152 0.04222 -0.09181 0.03317 -0.20236 150 4XX 0.01374 -0.04125 0.00331 0.01755 0.02318 151 4YY -0.02013 -0.05472 0.04224 -0.08470 -0.00188 152 4ZZ 0.02730 -0.08441 -0.00095 -0.03591 -0.04399 153 4XY 0.02876 -0.00839 -0.02729 0.02174 0.02745 154 4XZ -0.02724 0.01578 -0.01314 -0.04413 0.01853 155 4YZ -0.01435 0.04457 0.00424 -0.00444 0.03414 156 20 C 1S -0.00225 0.01593 -0.00725 0.00215 0.00566 157 2S 0.06127 -0.02428 0.07057 0.18516 -0.07838 158 2PX -0.25994 -0.19792 -0.03057 -0.12417 -0.02560 159 2PY -0.07421 0.09683 -0.32899 -0.11329 -0.02656 160 2PZ -0.13650 -0.21680 0.19901 0.27573 -0.05553 161 3S -0.09618 -0.53457 -0.92133 0.13123 0.07732 162 3PX 0.20976 0.31758 0.45543 0.35376 -0.02346 163 3PY 0.20855 -0.51814 1.59998 0.34648 0.06279 164 3PZ 0.07698 0.28184 -0.54937 -0.41858 -0.01616 165 4XX 0.01875 0.00410 0.02095 -0.02267 -0.01182 166 4YY 0.01864 -0.02158 -0.05751 0.03279 -0.00552 167 4ZZ -0.04111 0.02465 0.00763 0.00449 0.01791 168 4XY -0.03450 0.05036 0.00395 -0.03345 0.00018 169 4XZ 0.03439 -0.04020 -0.00702 -0.04208 0.00455 170 4YZ 0.06525 -0.01554 -0.00396 0.03379 -0.00901 171 21 H 1S -0.30887 0.23161 0.01176 -0.05264 0.00908 172 2S 0.27329 0.22447 -0.71845 -0.27161 -0.10647 173 22 C 1S -0.00224 0.01593 0.00727 0.00215 0.00568 174 2S 0.06086 -0.02448 -0.07065 0.18544 -0.07865 175 2PX -0.25972 -0.19781 0.03084 -0.12415 -0.02558 176 2PY 0.07363 -0.09698 -0.32904 0.11324 0.02640 177 2PZ -0.13643 -0.21692 -0.19898 0.27577 -0.05555 178 3S -0.09394 -0.53394 0.92150 0.13057 0.07820 179 3PX 0.20865 0.31733 -0.45595 0.35353 -0.02357 180 3PY -0.20645 0.51825 1.60005 -0.34624 -0.06218 181 3PZ 0.07697 0.28239 0.54952 -0.41878 -0.01617 182 4XX 0.01873 0.00412 -0.02089 -0.02264 -0.01185 183 4YY 0.01873 -0.02158 0.05749 0.03281 -0.00550 184 4ZZ -0.04116 0.02464 -0.00764 0.00448 0.01793 185 4XY 0.03451 -0.05034 0.00391 0.03343 -0.00017 186 4XZ 0.03443 -0.04019 0.00696 -0.04209 0.00456 187 4YZ -0.06525 0.01553 -0.00386 -0.03380 0.00901 188 23 H 1S -0.30897 0.23155 -0.01138 -0.05271 0.00918 189 2S 0.27380 0.22467 0.71816 -0.27149 -0.10646 91 92 93 94 95 V V V V V Eigenvalues -- 0.83404 0.85085 0.85174 0.85699 0.88176 1 1 C 1S -0.00010 -0.00217 0.00887 0.00633 -0.01049 2 2S 0.01322 -0.03989 0.14032 -0.15453 0.27834 3 2PX 0.04886 0.05880 0.05235 -0.06855 -0.19623 4 2PY -0.22108 -0.06109 0.03441 0.09004 0.51447 5 2PZ 0.29129 0.09072 0.05849 -0.18289 0.22556 6 3S -1.19537 0.29224 -0.41028 1.09244 0.30374 7 3PX -0.65463 0.22740 0.17612 -0.12174 1.26652 8 3PY 0.74410 -0.32061 0.03784 -0.73434 -1.71130 9 3PZ -1.40115 -0.33629 -0.69169 0.85705 -1.52391 10 4XX -0.03222 -0.03404 -0.04430 -0.00135 0.05304 11 4YY 0.02643 0.05108 0.00625 0.02317 -0.04393 12 4ZZ -0.02690 -0.02490 0.06285 -0.01682 0.04051 13 4XY -0.02994 -0.03337 -0.01648 -0.01683 -0.04382 14 4XZ 0.03655 0.01246 0.00974 -0.01260 -0.03127 15 4YZ 0.00243 0.00581 0.00912 0.02642 0.06004 16 2 H 1S 0.19089 0.07105 -0.00291 0.01931 -0.26590 17 2S -0.55708 -0.08510 0.05225 0.18218 1.29869 18 3 C 1S 0.00942 0.00969 0.00808 0.02287 0.00125 19 2S -0.15359 0.04019 -0.04130 -0.15847 0.08518 20 2PX -0.00074 -0.05813 0.06515 -0.25112 -0.31662 21 2PY 0.19238 -0.31813 0.03836 -0.28322 0.15005 22 2PZ -0.12461 0.24917 -0.04141 0.43479 0.26646 23 3S 0.63100 -1.26220 -0.46215 -0.73763 -1.21970 24 3PX -0.11088 0.59576 -0.02184 0.89991 1.79185 25 3PY -0.39404 1.20652 -0.35272 1.69767 -0.88512 26 3PZ 0.93142 -0.87789 0.17770 -1.59320 -1.46488 27 4XX -0.01456 0.01421 0.02820 -0.00936 -0.02760 28 4YY 0.01804 -0.05114 -0.02408 -0.05774 0.02148 29 4ZZ 0.00055 0.01622 -0.01407 0.01058 -0.02344 30 4XY 0.01218 0.01386 -0.00249 0.01483 0.00647 31 4XZ -0.01105 -0.01791 -0.01731 -0.01497 0.03536 32 4YZ -0.02140 -0.01222 -0.04480 -0.01455 -0.01043 33 4 C 1S -0.00939 -0.00999 0.00760 -0.02291 -0.00113 34 2S 0.15349 -0.03877 -0.04235 0.15878 -0.08645 35 2PX 0.00072 0.05580 0.06873 0.25067 0.31488 36 2PY 0.19237 -0.31665 -0.05242 -0.28303 0.15127 37 2PZ 0.12454 -0.24756 -0.05329 -0.43426 -0.26448 38 3S -0.63275 1.27832 -0.40834 0.74001 1.22266 39 3PX 0.11143 -0.59493 -0.04993 -0.89937 -1.78740 40 3PY -0.39346 1.19318 0.40876 1.69570 -0.88780 41 3PZ -0.93138 0.87079 0.22150 1.59085 1.46035 42 4XX 0.01462 -0.01521 0.02767 0.00917 0.02758 43 4YY -0.01811 0.05194 -0.02175 0.05790 -0.02149 44 4ZZ -0.00057 -0.01568 -0.01476 -0.01049 0.02328 45 4XY 0.01212 0.01378 0.00303 0.01480 0.00604 46 4XZ 0.01100 0.01854 -0.01657 0.01507 -0.03553 47 4YZ -0.02122 -0.01389 0.04431 -0.01484 -0.01014 48 5 C 1S 0.00011 0.00187 0.00894 -0.00639 0.01045 49 2S -0.01303 0.03453 0.14240 0.15380 -0.27819 50 2PX -0.04900 -0.06050 0.05035 0.06813 0.19630 51 2PY -0.22140 -0.05960 -0.03529 0.09005 0.51318 52 2PZ -0.29101 -0.09270 0.05687 0.18251 -0.22551 53 3S 1.19552 -0.27719 -0.42964 -1.08968 -0.30186 54 3PX 0.65573 -0.23380 0.16719 0.12096 -1.26562 55 3PY 0.74552 -0.31964 -0.05686 -0.73328 -1.70618 56 3PZ 1.39905 0.36143 -0.68677 -0.85257 1.52528 57 4XX 0.03211 0.03559 -0.04313 0.00164 -0.05289 58 4YY -0.02640 -0.05124 0.00434 -0.02318 0.04389 59 4ZZ 0.02705 0.02256 0.06376 0.01642 -0.04049 60 4XY -0.02991 -0.03394 0.01525 -0.01693 -0.04376 61 4XZ -0.03651 -0.01275 0.00945 0.01251 0.03130 62 4YZ 0.00241 0.00620 -0.00869 0.02649 0.05987 63 6 H 1S -0.19084 -0.07068 -0.00486 -0.01938 0.26495 64 2S 0.55760 0.08247 0.05211 -0.18178 -1.29532 65 7 C 1S 0.00190 -0.01250 -0.02719 -0.00706 0.00072 66 2S -0.00002 0.07126 0.23265 0.07121 0.08174 67 2PX -0.44138 0.36095 -0.05932 -0.45942 0.05566 68 2PY -0.26705 -0.13980 0.04303 0.08247 -0.14253 69 2PZ 0.18438 0.22580 0.04174 -0.17577 0.27533 70 3S 0.18917 -0.31058 0.35283 -0.63384 -0.39351 71 3PX 1.74365 -1.10346 0.05160 1.18206 -0.06249 72 3PY 1.15407 0.56891 0.33439 -0.54804 1.17350 73 3PZ -1.09209 -0.82011 -0.18205 0.80059 -1.18483 74 4XX 0.01550 0.00074 -0.04889 -0.00669 0.02173 75 4YY -0.02359 -0.00961 0.07738 0.01157 -0.00368 76 4ZZ 0.01843 -0.00303 0.00003 -0.01425 -0.01225 77 4XY -0.00038 -0.01081 0.00094 0.01381 0.00672 78 4XZ -0.05089 -0.03002 -0.06154 0.05534 -0.00189 79 4YZ -0.00198 -0.00065 -0.05307 0.00783 -0.04499 80 8 H 1S 0.06648 0.06760 -0.24619 -0.16753 0.10434 81 2S 0.71120 -0.59740 0.00458 0.92408 -0.00144 82 9 H 1S -0.02125 -0.12278 -0.43037 0.18487 -0.05353 83 2S -0.32978 0.81941 0.38192 -0.80891 0.42265 84 10 C 1S -0.00195 0.01348 -0.02666 0.00724 -0.00068 85 2S 0.00068 -0.07978 0.22925 -0.07258 -0.08046 86 2PX 0.44089 -0.35816 -0.07067 0.45959 -0.05447 87 2PY -0.26710 -0.13826 -0.04706 0.08290 -0.14303 88 2PZ -0.18438 -0.22701 0.03467 0.17528 -0.27431 89 3S -0.18857 0.29795 0.36895 0.63141 0.38896 90 3PX -1.74328 1.10012 0.08896 -1.18219 0.06073 91 3PY 1.15345 0.58117 -0.31874 -0.54661 1.17527 92 3PZ 1.09175 0.82558 -0.15828 -0.79867 1.18321 93 4XX -0.01562 0.00105 -0.04882 0.00697 -0.02147 94 4YY 0.02379 0.00676 0.07758 -0.01203 0.00373 95 4ZZ -0.01842 0.00302 0.00022 0.01428 0.01214 96 4XY -0.00046 -0.01073 -0.00127 0.01378 0.00695 97 4XZ 0.05078 0.03219 -0.06089 -0.05495 0.00191 98 4YZ -0.00192 -0.00261 0.05300 0.00748 -0.04477 99 11 H 1S -0.06721 -0.05844 -0.24716 0.16898 -0.10298 100 2S -0.71077 0.59614 0.02246 -0.92385 0.00057 101 12 H 1S 0.02064 0.13830 -0.42681 -0.18211 0.05285 102 2S 0.33008 -0.83229 0.35542 0.80619 -0.41944 103 13 H 1S 0.03560 0.13477 0.21264 0.30286 0.08908 104 2S 0.29161 -0.84064 0.06821 -1.54708 -0.69845 105 14 H 1S -0.03488 -0.14253 0.20590 -0.30411 -0.08733 106 2S -0.29201 0.83794 0.10917 1.54616 0.69145 107 15 C 1S -0.00003 0.00057 -0.03075 0.00010 -0.00001 108 2S -0.00052 0.01128 -0.61200 0.00156 0.00033 109 2PX -0.00016 0.00172 -0.09502 0.00042 0.00033 110 2PY 0.01383 -0.04122 -0.00063 0.04281 -0.01436 111 2PZ -0.00019 0.00218 -0.12180 0.00037 0.00050 112 3S 0.00127 -0.02559 1.38889 -0.00353 -0.00082 113 3PX 0.00093 -0.00889 0.48552 -0.00166 -0.00107 114 3PY -0.01029 0.05911 0.00064 -0.13199 0.02060 115 3PZ 0.00040 -0.00496 0.27399 -0.00098 -0.00132 116 4XX 0.00006 -0.00069 0.03722 -0.00010 -0.00003 117 4YY 0.00001 0.00071 -0.03767 0.00008 0.00003 118 4ZZ -0.00016 0.00182 -0.09883 0.00030 -0.00001 119 4XY -0.00144 -0.01423 -0.00019 0.02098 -0.00190 120 4XZ 0.00006 -0.00048 0.02569 -0.00006 -0.00002 121 4YZ 0.01220 0.01468 0.00027 -0.00134 0.01702 122 16 H 1S 0.00019 -0.00169 0.08994 -0.00011 -0.00008 123 2S -0.00001 0.00392 -0.20833 0.00017 -0.00061 124 17 H 1S -0.00047 0.00518 -0.28092 0.00092 -0.00022 125 2S -0.00018 0.00522 -0.28461 0.00078 0.00141 126 18 O 1S 0.00279 0.00727 0.00885 -0.00198 0.00070 127 2S -0.06331 0.10616 -0.23510 0.01423 -0.07108 128 2PX -0.07286 0.03430 0.14116 -0.01866 -0.01278 129 2PY 0.03834 0.03613 0.13472 -0.05549 0.05725 130 2PZ -0.08986 0.03550 -0.15156 -0.03011 0.00132 131 3S -0.06794 -0.48399 0.04699 -0.05704 0.14691 132 3PX -0.05539 -0.18583 -0.21743 0.05205 0.01574 133 3PY -0.03897 -0.19192 -0.31100 0.03343 -0.06268 134 3PZ 0.01768 -0.07808 0.07148 0.00751 0.00464 135 4XX -0.01982 0.02062 -0.09540 0.02210 -0.01260 136 4YY -0.01113 0.02514 -0.07824 -0.01473 -0.01032 137 4ZZ -0.02505 0.04222 -0.04292 0.00459 -0.03514 138 4XY -0.00243 -0.03315 0.05281 0.00153 -0.00603 139 4XZ 0.02307 -0.02371 0.01601 0.01206 0.01088 140 4YZ 0.00134 0.00371 -0.01150 0.00103 -0.00762 141 19 O 1S -0.00275 -0.00760 0.00860 0.00193 -0.00074 142 2S 0.06282 -0.09752 -0.23908 -0.01280 0.07109 143 2PX 0.07327 -0.03958 0.13969 0.01789 0.01247 144 2PY 0.03780 0.04099 -0.13367 -0.05477 0.05745 145 2PZ 0.08950 -0.02986 -0.15287 0.03102 -0.00132 146 3S 0.06780 0.48214 0.06489 0.05655 -0.14604 147 3PX 0.05467 0.19383 -0.21083 -0.05077 -0.01488 148 3PY -0.03805 -0.20329 0.30402 0.03177 -0.06353 149 3PZ -0.01752 0.07529 0.07437 -0.00798 -0.00443 150 4XX 0.01960 -0.01708 -0.09625 -0.02156 0.01262 151 4YY 0.01092 -0.02227 -0.07907 0.01521 0.01030 152 4ZZ 0.02503 -0.04066 -0.04451 -0.00432 0.03510 153 4XY -0.00253 -0.03118 -0.05397 0.00182 -0.00598 154 4XZ -0.02311 0.02311 0.01686 -0.01217 -0.01089 155 4YZ 0.00133 0.00327 0.01163 0.00099 -0.00765 156 20 C 1S 0.00944 0.01983 0.01216 -0.00847 0.00130 157 2S -0.00230 -0.17368 -0.06904 0.00242 0.15248 158 2PX 0.11286 -0.01782 -0.06419 -0.00812 0.04077 159 2PY 0.11093 -0.31242 0.00934 -0.09019 0.10968 160 2PZ 0.27742 0.40435 0.06158 0.04916 -0.09171 161 3S 0.09507 -0.68078 0.13640 -0.13166 -0.42346 162 3PX -0.33146 0.31073 0.03662 0.15541 -0.16427 163 3PY -0.25955 1.57109 0.02963 0.44533 -0.06708 164 3PZ -0.94869 -1.59659 -0.09301 -0.14567 0.27523 165 4XX 0.01236 -0.03166 0.05479 0.00763 0.01058 166 4YY 0.01774 -0.05243 -0.02015 -0.01596 0.01172 167 4ZZ -0.02453 0.02494 0.00152 -0.01184 -0.00086 168 4XY 0.00340 0.00967 -0.00383 -0.00269 -0.00514 169 4XZ 0.00222 0.00165 -0.06162 -0.00850 0.00371 170 4YZ 0.00945 -0.02513 -0.03528 0.00004 0.00168 171 21 H 1S -0.06204 0.27359 0.08398 -0.03938 -0.06283 172 2S -0.32778 -1.54460 -0.24145 -0.19818 0.28485 173 22 C 1S -0.00942 -0.02025 0.01150 0.00840 -0.00128 174 2S 0.00254 0.17586 -0.06267 -0.00191 -0.15309 175 2PX -0.11300 0.02009 -0.06326 0.00851 -0.04130 176 2PY 0.11102 -0.31151 -0.02146 -0.09016 0.11023 177 2PZ -0.27706 -0.40630 0.04713 -0.04949 0.09173 178 3S -0.09477 0.67607 0.16212 0.13053 0.42485 179 3PX 0.33137 -0.31189 0.02389 -0.15562 0.16545 180 3PY -0.26004 1.57019 0.03062 0.44550 -0.06859 181 3PZ 0.94833 1.59861 -0.03586 0.14618 -0.27633 182 4XX -0.01219 0.02956 0.05593 -0.00794 -0.01071 183 4YY -0.01773 0.05317 -0.01810 0.01607 -0.01170 184 4ZZ 0.02446 -0.02499 0.00059 0.01183 0.00086 185 4XY 0.00350 0.00952 0.00417 -0.00271 -0.00523 186 4XZ -0.00237 0.00063 -0.06159 0.00884 -0.00360 187 4YZ 0.00948 -0.02639 0.03430 -0.00014 0.00165 188 23 H 1S 0.06194 -0.27644 0.07394 0.03900 0.06284 189 2S 0.32729 1.55165 -0.18444 0.19961 -0.28650 96 97 98 99 100 V V V V V Eigenvalues -- 0.88273 0.88865 0.89389 0.89601 0.91405 1 1 C 1S 0.00381 0.03412 0.00136 0.01639 0.00183 2 2S 0.01507 -0.26965 -0.16277 -0.20092 0.00573 3 2PX -0.07877 -0.07746 0.10787 0.11179 -0.05779 4 2PY -0.18890 -0.33113 -0.14416 -0.21851 -0.14950 5 2PZ -0.05414 0.16395 -0.00499 0.04533 -0.03772 6 3S -0.27237 0.94452 -0.04360 0.12759 0.17308 7 3PX -0.09237 0.69680 -0.15368 0.04006 -0.00219 8 3PY 0.67863 0.77835 0.44142 0.79098 0.14553 9 3PZ -0.09058 -0.84634 -0.01019 -0.14495 0.41465 10 4XX -0.01398 -0.03054 -0.02150 -0.05714 -0.01156 11 4YY 0.01316 0.08448 0.00193 0.02844 0.03471 12 4ZZ -0.01531 -0.05192 -0.01511 -0.00013 -0.02618 13 4XY 0.01311 -0.03952 -0.00691 -0.00914 0.00444 14 4XZ -0.01461 -0.00626 0.03306 0.03925 -0.00483 15 4YZ -0.01739 0.00317 -0.02869 -0.01167 -0.01659 16 2 H 1S 0.15201 0.31329 0.06873 0.24569 0.17856 17 2S -0.50539 -1.04212 -0.36228 -0.76565 -0.26637 18 3 C 1S -0.01909 0.00696 -0.00357 -0.01163 -0.00197 19 2S 0.30818 -0.04911 -0.28976 0.16134 -0.03712 20 2PX 0.27741 -0.26699 0.13105 0.16042 -0.07970 21 2PY 0.23047 0.05872 -0.00346 0.19098 -0.07144 22 2PZ -0.34120 0.20115 -0.08031 -0.29738 0.02130 23 3S -0.63579 0.07666 0.43090 -0.58521 0.38668 24 3PX -0.70215 0.88882 -0.33314 -0.49990 0.04052 25 3PY -0.52460 -0.65219 -0.07719 -0.61677 0.23232 26 3PZ 0.75363 -0.69017 0.29042 0.78737 -0.03139 27 4XX -0.00308 -0.01187 -0.00115 0.05370 0.01167 28 4YY 0.01416 -0.00250 -0.04084 -0.01264 0.00024 29 4ZZ 0.03064 0.00088 0.01243 -0.01268 -0.01956 30 4XY -0.07341 0.03395 -0.00511 -0.00794 0.01982 31 4XZ 0.02785 -0.02044 0.01419 0.01371 -0.00156 32 4YZ 0.05095 -0.03043 0.00721 0.02170 0.02148 33 4 C 1S -0.01909 -0.00697 -0.00357 -0.01164 -0.00195 34 2S 0.30769 0.04931 -0.28971 0.16176 -0.03731 35 2PX 0.27876 0.26725 0.13152 0.16090 -0.07958 36 2PY -0.22992 0.05853 0.00373 -0.19088 0.07196 37 2PZ -0.34235 -0.20124 -0.08062 -0.29757 0.02129 38 3S -0.62973 -0.07733 0.43186 -0.58616 0.38661 39 3PX -0.71043 -0.88908 -0.33599 -0.50131 0.03959 40 3PY 0.52087 -0.65181 0.07522 0.61632 -0.23570 41 3PZ 0.76037 0.69035 0.29249 0.78810 -0.03070 42 4XX -0.00296 0.01181 -0.00110 0.05376 0.01168 43 4YY 0.01402 0.00252 -0.04088 -0.01266 0.00015 44 4ZZ 0.03080 -0.00082 0.01248 -0.01264 -0.01951 45 4XY 0.07342 0.03403 0.00512 0.00797 -0.01980 46 4XZ 0.02762 0.02046 0.01413 0.01371 -0.00160 47 4YZ -0.05096 -0.03046 -0.00720 -0.02174 -0.02150 48 5 C 1S 0.00389 -0.03414 0.00137 0.01638 0.00179 49 2S 0.01354 0.27000 -0.16305 -0.20078 0.00602 50 2PX -0.07793 0.07721 0.10808 0.11201 -0.05742 51 2PY 0.19182 -0.33145 0.14468 0.21859 0.14909 52 2PZ -0.05516 -0.16388 -0.00535 0.04515 -0.03803 53 3S -0.27339 -0.94519 -0.04430 0.12721 0.17110 54 3PX -0.09806 -0.69662 -0.15559 0.03957 -0.00433 55 3PY -0.68788 0.77923 -0.44329 -0.79122 -0.14451 56 3PZ -0.08352 0.84562 -0.00740 -0.14384 0.41633 57 4XX -0.01428 0.03059 -0.02158 -0.05715 -0.01154 58 4YY 0.01349 -0.08451 0.00201 0.02844 0.03466 59 4ZZ -0.01559 0.05194 -0.01516 -0.00012 -0.02617 60 4XY -0.01329 -0.03954 0.00687 0.00909 -0.00442 61 4XZ -0.01446 0.00622 0.03312 0.03923 -0.00474 62 4YZ 0.01768 0.00323 0.02875 0.01169 0.01656 63 6 H 1S 0.15370 -0.31353 0.06905 0.24559 0.17822 64 2S -0.51286 1.04274 -0.36373 -0.76553 -0.26532 65 7 C 1S -0.00131 0.00951 -0.00884 -0.00173 0.01764 66 2S -0.19686 -0.17579 -0.19586 0.04603 0.02541 67 2PX -0.26508 0.22913 -0.10559 0.47731 0.18873 68 2PY -0.07224 -0.18606 -0.03629 -0.04856 -0.05462 69 2PZ -0.14301 -0.07285 -0.19656 0.05427 -0.09533 70 3S 0.65526 0.63385 0.56861 0.28277 -0.34020 71 3PX 0.40566 -0.40129 0.06512 -0.92055 -0.32275 72 3PY 0.20390 0.82837 0.08942 0.12395 -0.16892 73 3PZ 0.19612 -0.15250 0.20520 -0.22279 0.13477 74 4XX -0.03966 0.01092 -0.02268 0.01189 0.03190 75 4YY -0.01409 -0.02488 -0.02897 0.01537 -0.03354 76 4ZZ 0.02779 0.00650 0.00730 -0.01059 0.01745 77 4XY 0.03958 -0.01217 0.05391 -0.01444 -0.02346 78 4XZ 0.01029 -0.01992 0.00274 -0.07106 0.00003 79 4YZ 0.03289 0.01940 0.03760 0.02790 0.03089 80 8 H 1S -0.21763 0.19681 -0.17294 0.14838 0.25581 81 2S 0.24566 -0.65288 0.02394 -0.83474 -0.22585 82 9 H 1S 0.15285 -0.02144 0.21744 -0.17542 0.17903 83 2S -0.60392 -0.06757 -0.46436 0.65443 0.02596 84 10 C 1S -0.00129 -0.00952 -0.00885 -0.00175 0.01765 85 2S -0.19766 0.17577 -0.19598 0.04646 0.02504 86 2PX -0.26533 -0.22991 -0.10557 0.47766 0.18859 87 2PY 0.07172 -0.18605 0.03600 0.04844 0.05454 88 2PZ -0.14459 0.07295 -0.19691 0.05435 -0.09544 89 3S 0.65826 -0.63349 0.56895 0.28186 -0.34004 90 3PX 0.40616 0.40259 0.06488 -0.92224 -0.32178 91 3PY -0.19904 0.82815 -0.08749 -0.12344 0.17005 92 3PZ 0.20237 0.15229 0.20713 -0.22251 0.13508 93 4XX -0.03974 -0.01099 -0.02269 0.01182 0.03196 94 4YY -0.01414 0.02493 -0.02899 0.01539 -0.03356 95 4ZZ 0.02787 -0.00649 0.00731 -0.01050 0.01735 96 4XY -0.03953 -0.01220 -0.05389 0.01440 0.02348 97 4XZ 0.01031 0.01998 0.00274 -0.07107 0.00001 98 4YZ -0.03312 0.01943 -0.03764 -0.02791 -0.03086 99 11 H 1S -0.21789 -0.19730 -0.17300 0.14804 0.25618 100 2S 0.24503 0.65394 0.02372 -0.83522 -0.22550 101 12 H 1S 0.15325 0.02146 0.21741 -0.17560 0.17918 102 2S -0.60679 0.06669 -0.46470 0.65557 0.02566 103 13 H 1S -0.34180 0.17296 0.01781 -0.06511 -0.00791 104 2S 1.19534 -0.58643 0.18152 0.90326 -0.14192 105 14 H 1S -0.34212 -0.17329 0.01777 -0.06541 -0.00772 106 2S 1.19839 0.58696 0.18248 0.90435 -0.14260 107 15 C 1S 0.00680 0.00000 -0.00225 -0.01055 0.00339 108 2S -0.04746 0.00018 -0.11345 0.21187 -1.01490 109 2PX -0.11443 -0.00028 -0.08589 0.10891 0.47454 110 2PY 0.00003 -0.03495 0.00002 -0.00010 0.00004 111 2PZ -0.17660 -0.00023 -0.15747 0.30167 -0.21277 112 3S 0.16897 -0.00042 0.13503 -0.52100 2.70497 113 3PX 0.42722 0.00076 0.14606 -0.28868 -0.61447 114 3PY -0.00011 0.09221 -0.00010 0.00029 -0.00011 115 3PZ 0.39306 0.00068 0.64289 -0.75514 0.03884 116 4XX 0.00323 0.00001 0.02163 0.01575 -0.03136 117 4YY 0.00448 0.00002 -0.05998 0.05550 -0.06226 118 4ZZ 0.00921 -0.00001 0.00435 -0.06341 0.01726 119 4XY 0.00001 -0.01834 0.00001 0.00000 -0.00001 120 4XZ 0.02399 0.00001 -0.04535 0.00571 0.02938 121 4YZ 0.00006 -0.02789 0.00000 0.00001 -0.00001 122 16 H 1S 0.03066 -0.00005 0.05077 -0.01848 0.36321 123 2S 0.25935 0.00073 0.16558 -0.22983 -1.29707 124 17 H 1S 0.10949 0.00003 -0.00226 -0.33014 0.43158 125 2S -0.45704 -0.00054 -0.48514 1.07919 -0.98312 126 18 O 1S 0.00999 -0.00550 -0.00920 0.00028 0.00237 127 2S 0.00893 -0.02055 -0.00998 -0.00261 -0.14953 128 2PX 0.07596 -0.04731 -0.06971 -0.05178 0.05009 129 2PY 0.06859 -0.01980 -0.09517 -0.01467 0.25130 130 2PZ -0.01020 -0.06524 -0.01307 0.04228 0.01503 131 3S -0.19047 0.34789 0.06216 0.06934 0.05121 132 3PX -0.19053 0.18564 0.04316 0.13088 0.05473 133 3PY -0.23795 0.07230 0.28950 0.10847 -0.39890 134 3PZ -0.02194 0.12362 0.02545 -0.00707 -0.05443 135 4XX 0.00713 -0.01345 -0.03882 0.01966 -0.04639 136 4YY -0.00944 -0.00510 0.05288 -0.02043 -0.05046 137 4ZZ 0.01730 0.00257 -0.02745 0.01791 -0.07028 138 4XY 0.00439 0.01196 0.00865 -0.01304 0.03200 139 4XZ -0.00904 -0.00595 0.03331 -0.01109 0.00853 140 4YZ -0.00162 -0.00189 -0.02113 0.03218 -0.02327 141 19 O 1S 0.00998 0.00552 -0.00920 0.00028 0.00238 142 2S 0.00921 0.02050 -0.00986 -0.00239 -0.14954 143 2PX 0.07595 0.04751 -0.06975 -0.05169 0.05017 144 2PY -0.06830 -0.01994 0.09522 0.01472 -0.25130 145 2PZ -0.01034 0.06508 -0.01308 0.04254 0.01496 146 3S -0.19076 -0.34813 0.06187 0.06872 0.05077 147 3PX -0.19039 -0.18621 0.04314 0.13079 0.05436 148 3PY 0.23763 0.07272 -0.28952 -0.10850 0.39897 149 3PZ -0.02176 -0.12338 0.02537 -0.00746 -0.05426 150 4XX 0.00716 0.01341 -0.03880 0.01972 -0.04641 151 4YY -0.00942 0.00507 0.05290 -0.02038 -0.05045 152 4ZZ 0.01748 -0.00256 -0.02740 0.01797 -0.07026 153 4XY -0.00441 0.01194 -0.00865 0.01307 -0.03201 154 4XZ -0.00908 0.00594 0.03328 -0.01112 0.00853 155 4YZ 0.00158 -0.00190 0.02115 -0.03221 0.02327 156 20 C 1S -0.00817 -0.01514 0.00784 0.00521 -0.00177 157 2S 0.29389 0.27381 -0.58917 -0.05826 0.03075 158 2PX 0.10933 -0.00579 0.01693 -0.12345 -0.08523 159 2PY 0.19426 0.00847 -0.29686 -0.13823 -0.03251 160 2PZ -0.05821 -0.40101 0.32754 0.01109 0.07008 161 3S -0.60948 -0.44111 1.42163 0.16827 0.05963 162 3PX -0.25941 -0.14617 0.04923 0.24510 0.19480 163 3PY -0.47858 -0.32289 0.77653 0.32495 0.02616 164 3PZ 0.34616 1.45339 -0.64603 -0.13616 -0.06204 165 4XX 0.03490 0.02274 -0.02819 -0.01257 -0.00856 166 4YY 0.00189 0.01180 -0.01664 0.02213 0.00341 167 4ZZ 0.01084 0.00572 -0.03685 -0.02847 0.00965 168 4XY -0.04045 -0.00387 0.07094 -0.00479 -0.00762 169 4XZ -0.01409 -0.00808 -0.02527 0.02400 -0.04070 170 4YZ 0.02001 0.01361 -0.08898 0.02743 0.00846 171 21 H 1S -0.08733 -0.16911 0.32120 -0.08530 0.00271 172 2S 0.63811 1.04962 -1.34095 -0.12617 -0.05204 173 22 C 1S -0.00819 0.01512 0.00785 0.00523 -0.00175 174 2S 0.29363 -0.27348 -0.58963 -0.05888 0.03058 175 2PX 0.10911 0.00602 0.01681 -0.12356 -0.08521 176 2PY -0.19354 0.00808 0.29702 0.13847 0.03233 177 2PZ -0.05815 0.40099 0.32792 0.01172 0.07031 178 3S -0.60888 0.44045 1.42264 0.16972 0.05973 179 3PX -0.25869 0.14553 0.04972 0.24533 0.19504 180 3PY 0.47765 -0.32199 -0.77695 -0.32544 -0.02598 181 3PZ 0.34634 -1.45288 -0.64726 -0.13799 -0.06359 182 4XX 0.03488 -0.02267 -0.02822 -0.01263 -0.00858 183 4YY 0.00183 -0.01184 -0.01667 0.02209 0.00342 184 4ZZ 0.01085 -0.00567 -0.03684 -0.02843 0.00963 185 4XY 0.04043 -0.00378 -0.07095 0.00476 0.00761 186 4XZ -0.01413 0.00805 -0.02529 0.02399 -0.04067 187 4YZ -0.02000 0.01362 0.08899 -0.02738 -0.00849 188 23 H 1S -0.08710 0.16906 0.32144 -0.08472 0.00260 189 2S 0.63756 -1.04876 -1.34211 -0.12806 -0.05272 101 102 103 104 105 V V V V V Eigenvalues -- 0.92471 0.94193 0.95262 1.00792 1.01478 1 1 C 1S -0.00749 0.00126 -0.01237 0.00955 0.00352 2 2S -0.16272 -0.51785 0.19474 0.33091 0.25154 3 2PX 0.23851 -0.01675 0.20541 -0.01749 -0.05682 4 2PY -0.03714 -0.43577 0.19266 0.14418 0.03667 5 2PZ -0.11022 0.02199 -0.14878 -0.11406 0.01447 6 3S 0.39806 1.35748 -1.48390 -2.04722 -0.55067 7 3PX -1.12547 0.21865 -1.31461 -0.89922 0.28551 8 3PY 0.14955 0.93605 -0.39647 -0.39732 0.47881 9 3PZ 0.95215 -0.48833 1.22348 0.65395 -0.38264 10 4XX -0.03351 -0.05514 0.00249 -0.03714 0.02404 11 4YY -0.03852 0.01050 -0.01559 0.07517 -0.06732 12 4ZZ 0.04671 -0.02541 0.00254 -0.01043 0.07987 13 4XY -0.01990 -0.02984 -0.01636 -0.05322 -0.02396 14 4XZ 0.04511 0.02721 0.06767 0.01854 0.03589 15 4YZ -0.01807 0.00487 -0.00368 -0.03466 0.04117 16 2 H 1S -0.02111 0.25953 -0.11385 0.16266 -0.34313 17 2S -0.13236 -1.14528 0.53665 0.21328 0.21331 18 3 C 1S 0.00617 0.00451 0.00414 0.00929 0.00991 19 2S -0.45049 -0.22690 -0.22215 0.49445 0.26204 20 2PX -0.05535 -0.13631 0.04212 0.14454 -0.05798 21 2PY -0.07508 -0.07166 -0.19844 -0.29847 0.14232 22 2PZ 0.05035 0.16693 -0.07964 -0.15862 -0.06177 23 3S 1.48120 0.01435 0.57521 -2.01346 -0.81372 24 3PX 0.02376 0.24143 -0.76340 -1.36384 -0.10354 25 3PY 0.67881 -0.28245 1.81983 2.52121 -0.68700 26 3PZ 0.05791 -0.24961 0.76195 1.28621 0.35743 27 4XX -0.00795 -0.00739 0.00478 0.01811 0.04247 28 4YY -0.02166 -0.04741 -0.03005 -0.03022 -0.00461 29 4ZZ -0.02793 0.02220 0.00779 0.06367 0.00189 30 4XY -0.01157 0.03733 -0.01100 0.01199 -0.01894 31 4XZ -0.00538 -0.04252 -0.02156 -0.06776 -0.02218 32 4YZ 0.00663 -0.07847 0.00871 -0.03060 -0.04129 33 4 C 1S -0.00617 0.00450 -0.00415 -0.00929 0.00990 34 2S 0.45030 -0.22705 0.22227 -0.49458 0.26090 35 2PX 0.05513 -0.13633 -0.04206 -0.14447 -0.05805 36 2PY -0.07507 0.07133 -0.19840 -0.29827 -0.14251 37 2PZ -0.05010 0.16689 0.07967 0.15873 -0.06171 38 3S -1.48074 0.01505 -0.57456 2.01423 -0.80939 39 3PX -0.02348 0.24228 0.76327 1.36383 -0.10321 40 3PY 0.67886 0.28481 1.81876 2.52003 0.68743 41 3PZ -0.05845 -0.25038 -0.76275 -1.28727 0.35727 42 4XX 0.00796 -0.00740 -0.00480 -0.01809 0.04248 43 4YY 0.02162 -0.04732 0.03011 0.03022 -0.00459 44 4ZZ 0.02794 0.02209 -0.00782 -0.06371 0.00174 45 4XY -0.01159 -0.03735 -0.01096 0.01198 0.01896 46 4XZ 0.00534 -0.04245 0.02162 0.06779 -0.02213 47 4YZ 0.00671 0.07849 0.00860 -0.03073 0.04125 48 5 C 1S 0.00750 0.00126 0.01237 -0.00957 0.00353 49 2S 0.16255 -0.51820 -0.19401 -0.33103 0.25214 50 2PX -0.23843 -0.01687 -0.20558 0.01750 -0.05657 51 2PY -0.03699 0.43599 0.19226 0.14429 -0.03680 52 2PZ 0.11031 0.02192 0.14869 0.11391 0.01446 53 3S -0.39782 1.35959 1.48225 2.04780 -0.55254 54 3PX 1.12540 0.21968 1.31444 0.89873 0.28448 55 3PY 0.14865 -0.93649 -0.39550 -0.39713 -0.47894 56 3PZ -0.95231 -0.48879 -1.22233 -0.65305 -0.38167 57 4XX 0.03351 -0.05516 -0.00242 0.03712 0.02399 58 4YY 0.03849 0.01047 0.01562 -0.07515 -0.06733 59 4ZZ -0.04667 -0.02538 -0.00256 0.01040 0.07997 60 4XY -0.01988 0.02981 -0.01642 -0.05329 0.02392 61 4XZ -0.04506 0.02714 -0.06772 -0.01854 0.03589 62 4YZ -0.01813 -0.00489 -0.00366 -0.03463 -0.04111 63 6 H 1S 0.02108 0.25967 0.11370 -0.16246 -0.34307 64 2S 0.13199 -1.14567 -0.53517 -0.21336 0.21389 65 7 C 1S -0.01915 -0.01811 0.02022 -0.00040 -0.00231 66 2S 0.42427 -0.10663 -0.49819 0.29308 -0.58140 67 2PX 0.12155 -0.03590 0.11894 -0.09820 0.02725 68 2PY 0.22556 -0.03133 -0.09257 0.06882 -0.12649 69 2PZ 0.17045 -0.11653 -0.18762 0.11347 -0.32258 70 3S -1.16187 0.53617 0.65597 -1.14689 1.77190 71 3PX -0.16424 0.17038 0.03503 0.75351 -0.06002 72 3PY -1.11774 0.10377 -0.31725 0.11020 0.31022 73 3PZ 0.22423 0.01816 0.65942 -0.09651 0.24715 74 4XX 0.01766 -0.02467 0.06835 0.02828 0.06581 75 4YY 0.03716 0.00598 -0.02733 0.01371 -0.07497 76 4ZZ -0.02081 -0.01754 -0.09616 -0.01219 -0.07239 77 4XY -0.01503 0.05039 -0.02384 -0.02132 0.00477 78 4XZ -0.07141 -0.00074 -0.01689 -0.06506 -0.00745 79 4YZ -0.01137 -0.00861 0.01031 -0.00019 -0.03742 80 8 H 1S -0.04984 -0.18907 0.52672 0.06996 0.33059 81 2S 0.21021 0.21058 -0.76900 0.42143 -0.92166 82 9 H 1S -0.46211 -0.06756 0.20240 -0.29075 0.18472 83 2S 0.94280 -0.21227 -0.43697 0.29616 -0.59386 84 10 C 1S 0.01914 -0.01815 -0.02018 0.00042 -0.00228 85 2S -0.42463 -0.10575 0.49803 -0.29293 -0.58126 86 2PX -0.12155 -0.03599 -0.11894 0.09819 0.02736 87 2PY 0.22548 0.03100 -0.09241 0.06886 0.12621 88 2PZ -0.17060 -0.11616 0.18758 -0.11350 -0.32257 89 3S 1.16251 0.53457 -0.65638 1.14598 1.77128 90 3PX 0.16443 0.17002 -0.03517 -0.75357 -0.06011 91 3PY -1.11774 -0.10336 -0.31741 0.11034 -0.30949 92 3PZ -0.22387 0.01751 -0.65893 0.09692 0.24704 93 4XX -0.01760 -0.02475 -0.06830 -0.02825 0.06585 94 4YY -0.03722 0.00603 0.02724 -0.01370 -0.07494 95 4ZZ 0.02074 -0.01744 0.09620 0.01218 -0.07241 96 4XY -0.01502 -0.05042 -0.02373 -0.02123 -0.00474 97 4XZ 0.07142 -0.00072 0.01697 0.06510 -0.00750 98 4YZ -0.01131 0.00862 0.01031 -0.00020 0.03743 99 11 H 1S 0.04995 -0.18985 -0.52622 -0.06975 0.33085 100 2S -0.21028 0.21173 0.76865 -0.42157 -0.92170 101 12 H 1S 0.46211 -0.06802 -0.20194 0.29086 0.18482 102 2S -0.94298 -0.21115 0.43658 -0.29620 -0.59336 103 13 H 1S 0.06248 0.32967 0.09183 0.25026 0.24155 104 2S -0.53021 -0.54473 -0.22346 0.28089 0.35548 105 14 H 1S -0.06220 0.32942 -0.09231 -0.25052 0.24128 106 2S 0.52959 -0.54438 0.22364 -0.28100 0.35488 107 15 C 1S 0.00000 0.00457 -0.00001 0.00000 -0.03030 108 2S -0.00033 -0.10932 -0.00050 0.00015 -0.43770 109 2PX 0.00008 -0.07345 0.00018 -0.00001 -0.13500 110 2PY -0.02955 0.00001 -0.10230 0.03300 -0.00036 111 2PZ 0.00002 -0.02563 -0.00014 0.00001 0.08050 112 3S 0.00083 0.16619 0.00133 -0.00042 0.76993 113 3PX -0.00028 -0.10407 -0.00017 0.00016 0.32907 114 3PY 0.21934 0.00004 0.43395 -0.08782 0.00098 115 3PZ 0.00000 0.25869 0.00010 -0.00004 -0.10705 116 4XX 0.00000 -0.00071 -0.00002 0.00001 0.04211 117 4YY -0.00004 -0.04734 -0.00001 0.00002 -0.04974 118 4ZZ 0.00001 0.03780 -0.00003 -0.00002 -0.07623 119 4XY 0.02732 -0.00003 -0.05056 -0.02428 -0.00002 120 4XZ -0.00003 -0.02594 0.00001 0.00002 -0.02792 121 4YZ 0.00001 -0.00006 -0.04489 -0.02233 0.00014 122 16 H 1S 0.00000 -0.08672 0.00011 0.00007 -0.02778 123 2S -0.00038 0.03278 -0.00052 0.00011 -0.10360 124 17 H 1S 0.00006 0.10792 0.00014 -0.00006 -0.30436 125 2S -0.00020 -0.38848 -0.00053 0.00022 0.33655 126 18 O 1S 0.00969 -0.00107 0.00843 -0.00956 -0.00033 127 2S 0.03831 0.00701 -0.09364 -0.10147 -0.08384 128 2PX 0.10062 -0.03374 -0.06463 -0.07424 0.01613 129 2PY -0.02805 -0.09740 0.05993 -0.03046 -0.11109 130 2PZ -0.02685 0.06110 -0.20985 0.01681 0.03521 131 3S -0.46620 -0.02248 -0.05946 0.28966 -0.01962 132 3PX -0.38606 0.02290 -0.15055 0.20269 -0.00919 133 3PY -0.00663 0.08310 -0.12063 0.07955 0.02879 134 3PZ 0.16153 -0.11008 0.32911 0.00253 -0.10763 135 4XX 0.00496 0.00458 -0.06649 -0.04930 -0.03801 136 4YY 0.04267 0.01498 -0.00038 -0.06181 -0.00964 137 4ZZ -0.01304 0.00061 0.00530 0.00557 -0.02554 138 4XY 0.02535 -0.00492 0.00489 -0.01356 0.05395 139 4XZ 0.02079 0.02554 0.01324 0.02325 0.00912 140 4YZ 0.00350 -0.01573 0.00362 0.01671 -0.00598 141 19 O 1S -0.00970 -0.00107 -0.00844 0.00957 -0.00032 142 2S -0.03832 0.00703 0.09336 0.10157 -0.08258 143 2PX -0.10061 -0.03356 0.06484 0.07438 0.01550 144 2PY -0.02799 0.09729 0.05957 -0.03050 0.11223 145 2PZ 0.02705 0.06134 0.20971 -0.01692 0.03518 146 3S 0.46613 -0.02258 0.05981 -0.28987 -0.02288 147 3PX 0.38617 0.02266 0.15044 -0.20295 -0.00818 148 3PY -0.00660 -0.08291 -0.12003 0.07959 -0.03065 149 3PZ -0.16195 -0.11040 -0.32888 -0.00227 -0.10754 150 4XX -0.00499 0.00463 0.06638 0.04932 -0.03765 151 4YY -0.04263 0.01500 0.00027 0.06182 -0.00942 152 4ZZ 0.01301 0.00054 -0.00545 -0.00552 -0.02499 153 4XY 0.02533 0.00491 0.00482 -0.01356 -0.05393 154 4XZ -0.02076 0.02553 -0.01325 -0.02330 0.00912 155 4YZ 0.00351 0.01575 0.00362 0.01672 0.00591 156 20 C 1S 0.00865 -0.01069 0.00790 0.01381 -0.01224 157 2S 0.00233 0.16343 -0.06018 0.60774 -0.11527 158 2PX 0.01673 0.14037 -0.00386 0.05379 -0.01298 159 2PY 0.28250 0.13149 0.08265 -0.01330 0.08124 160 2PZ -0.04548 -0.23319 0.03967 -0.13498 -0.05736 161 3S -0.25855 -0.58881 -0.24545 -1.57536 0.12281 162 3PX 0.31878 -0.19490 0.34675 -0.32020 0.24099 163 3PY -0.56635 -0.37723 0.00134 0.10619 -0.03813 164 3PZ -0.81169 0.44218 -0.63024 0.84050 0.07473 165 4XX 0.01283 0.02871 -0.01726 0.02163 0.02994 166 4YY 0.02514 0.00512 -0.00028 0.01320 -0.02361 167 4ZZ -0.04103 -0.02349 -0.00775 0.05417 -0.02311 168 4XY -0.00148 0.05138 0.00234 0.00013 0.06840 169 4XZ 0.04876 0.01063 0.02575 -0.04873 -0.03800 170 4YZ 0.04611 0.06058 0.01966 -0.01519 0.02829 171 21 H 1S -0.42366 -0.22743 -0.12582 0.14602 -0.16344 172 2S 0.26728 0.72087 -0.14957 0.66817 0.10508 173 22 C 1S -0.00865 -0.01070 -0.00789 -0.01380 -0.01223 174 2S -0.00237 0.16324 0.05996 -0.60773 -0.11558 175 2PX -0.01680 0.14049 0.00370 -0.05377 -0.01346 176 2PY 0.28249 -0.13146 0.08279 -0.01332 -0.08192 177 2PZ 0.04519 -0.23310 -0.03934 0.13517 -0.05714 178 3S 0.25827 -0.58824 0.24635 1.57547 0.12638 179 3PX -0.31860 -0.19511 -0.34656 0.32003 0.24239 180 3PY -0.56628 0.37712 0.00090 0.10630 0.04178 181 3PZ 0.81200 0.44168 0.62967 -0.84073 0.07434 182 4XX -0.01281 0.02872 0.01723 -0.02162 0.02998 183 4YY -0.02514 0.00511 0.00026 -0.01321 -0.02358 184 4ZZ 0.04100 -0.02351 0.00781 -0.05415 -0.02308 185 4XY -0.00155 -0.05137 0.00241 0.00015 -0.06840 186 4XZ -0.04878 0.01068 -0.02586 0.04873 -0.03820 187 4YZ 0.04608 -0.06058 0.01977 -0.01515 -0.02831 188 23 H 1S 0.42350 -0.22749 0.12624 -0.14581 -0.16352 189 2S -0.26694 0.72054 0.14850 -0.66841 0.10557 106 107 108 109 110 V V V V V Eigenvalues -- 1.02671 1.03807 1.09774 1.09871 1.12961 1 1 C 1S 0.00967 0.00003 -0.00867 -0.02533 0.00023 2 2S 0.25199 0.19187 0.07700 -0.69050 0.33506 3 2PX 0.06457 0.11098 -0.14759 -0.02945 0.03305 4 2PY 0.03123 -0.11260 0.05875 0.03344 0.08737 5 2PZ 0.04192 -0.08389 -0.02558 0.08084 -0.12465 6 3S -0.81222 -0.94315 -0.16681 2.06142 -1.53231 7 3PX -0.13130 -0.81317 0.09128 0.34475 -0.46124 8 3PY 0.06322 -0.22293 -0.44143 -0.48002 -0.02802 9 3PZ -0.03932 0.69251 0.04935 -0.48656 0.47487 10 4XX -0.01254 -0.02395 -0.03294 0.00791 -0.00666 11 4YY 0.02063 0.06634 0.03525 -0.01134 0.02775 12 4ZZ 0.01907 -0.03833 0.00288 -0.07874 0.00234 13 4XY 0.01273 0.00254 -0.01156 0.00426 -0.05879 14 4XZ -0.00744 -0.00388 0.02671 0.00319 0.03556 15 4YZ -0.00133 -0.01891 -0.00604 -0.00711 -0.06126 16 2 H 1S 0.03617 0.25917 0.07191 -0.02282 -0.03681 17 2S 0.14851 -0.01152 0.19558 -0.16633 0.27674 18 3 C 1S -0.00248 -0.01826 -0.00219 0.00473 -0.02514 19 2S -0.25244 -0.55169 -0.04084 0.21194 -0.61978 20 2PX -0.02876 -0.00314 0.02104 -0.01902 0.07840 21 2PY 0.04515 -0.22352 0.00989 0.01889 -0.03566 22 2PZ 0.00519 0.09194 -0.03109 0.09947 -0.03482 23 3S 1.02714 2.14395 -0.23172 -1.17675 1.78096 24 3PX 0.13617 -0.12393 -0.17456 0.46204 -0.46150 25 3PY -0.17005 1.03399 0.24095 -0.20478 0.44316 26 3PZ 0.03731 -0.06504 0.17875 -0.52348 0.23110 27 4XX 0.00759 -0.01699 0.00204 -0.03494 -0.08151 28 4YY 0.00111 -0.03959 -0.00297 0.04495 -0.07605 29 4ZZ -0.03320 -0.02908 -0.00524 0.02087 0.08016 30 4XY -0.00575 -0.02103 0.00780 0.04714 -0.05972 31 4XZ 0.00887 0.01814 0.00305 -0.00893 0.02469 32 4YZ 0.00986 0.05497 -0.01385 -0.02231 -0.00828 33 4 C 1S 0.00258 -0.01824 0.00200 0.00480 -0.02514 34 2S 0.25571 -0.55034 0.03186 0.21324 -0.61998 35 2PX 0.02861 -0.00301 -0.02024 -0.01994 0.07844 36 2PY 0.04372 0.22388 0.01073 -0.01846 0.03563 37 2PZ -0.00581 0.09174 0.02679 0.10074 -0.03488 38 3S -1.03905 2.13858 0.28211 -1.16485 1.78137 39 3PX -0.13591 -0.12504 0.15459 0.46856 -0.46179 40 3PY -0.16361 -1.03571 0.23173 0.21502 -0.44310 41 3PZ -0.03603 -0.06394 -0.15614 -0.53002 0.23141 42 4XX -0.00738 -0.01701 -0.00048 -0.03505 -0.08154 43 4YY -0.00093 -0.03963 0.00104 0.04505 -0.07604 44 4ZZ 0.03331 -0.02887 0.00430 0.02109 0.08016 45 4XY -0.00580 0.02100 0.00982 -0.04679 0.05972 46 4XZ -0.00900 0.01804 -0.00267 -0.00902 0.02469 47 4YZ 0.01021 -0.05490 -0.01482 0.02172 0.00835 48 5 C 1S -0.00966 0.00001 0.00977 -0.02493 0.00022 49 2S -0.25218 0.19117 -0.04725 -0.69347 0.33506 50 2PX -0.06527 0.11069 0.14886 -0.02308 0.03300 51 2PY 0.03053 0.11261 0.06016 -0.03114 -0.08751 52 2PZ -0.04155 -0.08408 0.02210 0.08199 -0.12466 53 3S 0.81505 -0.94165 0.07791 2.06596 -1.53250 54 3PX 0.13584 -0.81285 -0.10630 0.34018 -0.46115 55 3PY 0.06134 0.22348 -0.46170 0.46075 0.02868 56 3PZ 0.03554 0.69221 -0.02802 -0.48890 0.47515 57 4XX 0.01269 -0.02392 0.03258 0.00934 -0.00666 58 4YY -0.02109 0.06632 -0.03475 -0.01288 0.02780 59 4ZZ -0.01869 -0.03841 0.00054 -0.07880 0.00228 60 4XY 0.01280 -0.00243 -0.01140 -0.00471 0.05879 61 4XZ 0.00754 -0.00382 -0.02681 0.00214 0.03554 62 4YZ -0.00153 0.01888 -0.00638 0.00683 0.06126 63 6 H 1S -0.03818 0.25905 -0.07088 -0.02582 -0.03670 64 2S -0.14763 -0.01198 -0.18820 -0.17431 0.27700 65 7 C 1S 0.01043 0.00340 0.00655 -0.01377 -0.01359 66 2S 0.05171 -0.16529 -0.20522 -0.41946 -0.23900 67 2PX 0.06289 -0.03553 0.02385 -0.04115 0.15509 68 2PY 0.02212 -0.20259 -0.10915 -0.08074 0.02303 69 2PZ 0.04052 -0.16898 -0.11793 -0.08067 0.05604 70 3S -0.10618 0.45728 0.35495 0.94876 0.43261 71 3PX -0.05277 0.07021 -0.28646 -0.06906 -0.39274 72 3PY 0.02468 0.35157 0.55831 0.35369 0.04068 73 3PZ -0.29470 0.55773 0.35320 0.45120 -0.11387 74 4XX 0.00904 -0.01535 0.02552 -0.02008 -0.01851 75 4YY -0.00124 -0.00560 -0.01820 -0.03774 -0.02872 76 4ZZ 0.01470 0.00196 -0.02646 -0.01026 -0.00063 77 4XY -0.00752 -0.12275 -0.00640 -0.08780 0.01228 78 4XZ -0.00989 -0.01837 -0.03791 -0.01292 -0.04569 79 4YZ -0.00361 0.02599 0.01925 0.05250 0.03240 80 8 H 1S 0.08297 0.31146 0.24719 0.15741 -0.06045 81 2S -0.00038 -0.82811 -0.83487 -0.74801 -0.37261 82 9 H 1S 0.02301 -0.01691 0.08970 -0.08466 -0.01234 83 2S 0.19135 -0.32293 -0.27749 -0.35813 0.14955 84 10 C 1S -0.01045 0.00335 -0.00595 -0.01406 -0.01360 85 2S -0.05260 -0.16570 0.22294 -0.41071 -0.23917 86 2PX -0.06260 -0.03585 -0.02209 -0.04227 0.15509 87 2PY 0.02159 0.20270 -0.11242 0.07594 -0.02307 88 2PZ -0.04075 -0.16931 0.12125 -0.07569 0.05601 89 3S 0.10909 0.45852 -0.39503 0.93404 0.43297 90 3PX 0.05200 0.07088 0.28914 -0.05557 -0.39299 91 3PY 0.02543 -0.35189 0.57274 -0.32935 -0.04054 92 3PZ 0.29330 0.55887 -0.37232 0.43615 -0.11338 93 4XX -0.00878 -0.01539 -0.02461 -0.02112 -0.01854 94 4YY 0.00104 -0.00561 0.01983 -0.03697 -0.02876 95 4ZZ -0.01490 0.00189 0.02683 -0.00915 -0.00059 96 4XY -0.00800 0.12271 -0.01010 0.08745 -0.01229 97 4XZ 0.00994 -0.01845 0.03849 -0.01140 -0.04567 98 4YZ -0.00340 -0.02601 0.02153 -0.05164 -0.03241 99 11 H 1S -0.08317 0.31132 -0.25356 0.14686 -0.06060 100 2S 0.00073 -0.82860 0.86576 -0.71159 -0.37267 101 12 H 1S -0.02244 -0.01709 -0.08596 -0.08872 -0.01237 102 2S -0.19159 -0.32380 0.29241 -0.34633 0.14944 103 13 H 1S -0.06972 -0.13367 0.03882 -0.05269 -0.05312 104 2S -0.12535 -0.54942 0.04699 -0.14559 -0.17943 105 14 H 1S 0.07089 -0.13316 -0.03655 -0.05403 -0.05311 106 2S 0.12888 -0.54870 -0.04064 -0.14735 -0.17936 107 15 C 1S -0.00005 0.00959 -0.00012 0.00546 -0.05019 108 2S -0.00131 0.43280 -0.00601 0.27031 -0.79103 109 2PX 0.00046 -0.32600 0.00091 -0.04217 0.05843 110 2PY 0.24173 0.00046 -0.00022 -0.00003 0.00006 111 2PZ 0.00012 0.02878 0.00007 -0.00700 0.00439 112 3S 0.00331 -1.30988 0.02201 -1.00128 1.58599 113 3PX -0.00148 0.97074 -0.00255 0.12729 -0.13905 114 3PY -0.77951 -0.00159 0.23880 0.00572 -0.00014 115 3PZ -0.00052 0.06937 0.01180 -0.53608 -0.08533 116 4XX -0.00018 0.13089 0.00152 -0.06977 -0.13447 117 4YY -0.00012 0.04467 -0.00124 0.05707 0.00492 118 4ZZ 0.00008 -0.10767 -0.00014 0.00485 -0.05286 119 4XY 0.00876 0.00002 0.14833 0.00324 0.00000 120 4XZ -0.00003 -0.01397 -0.00207 0.09882 0.16496 121 4YZ -0.09560 -0.00017 0.10749 0.00231 0.00000 122 16 H 1S -0.00023 0.09537 -0.00058 0.03038 -0.05494 123 2S -0.00150 0.70929 -0.00450 0.20593 -0.49023 124 17 H 1S 0.00036 -0.41326 -0.00061 0.02747 -0.08684 125 2S -0.00111 0.92601 -0.01504 0.68913 -0.27904 126 18 O 1S 0.00652 -0.00104 -0.00626 0.00856 0.01162 127 2S 0.48371 -0.11443 -0.03529 0.12008 0.20586 128 2PX -0.26349 0.04748 0.29720 0.01117 0.07055 129 2PY -0.38989 0.09112 -0.25312 0.06279 -0.24288 130 2PZ -0.03704 0.03912 0.37719 -0.46624 -0.13583 131 3S -1.15150 0.13313 0.02193 -0.39627 -0.65522 132 3PX 0.48071 -0.17458 -0.53125 -0.12110 -0.04542 133 3PY 0.65289 -0.21230 0.38014 -0.13769 0.36222 134 3PZ -0.00569 -0.11644 -0.54436 0.83500 0.24012 135 4XX 0.14252 -0.08197 0.08836 0.08635 0.14074 136 4YY 0.09070 -0.02081 -0.06383 -0.01178 -0.07319 137 4ZZ 0.21462 -0.01004 -0.05649 0.01600 0.13468 138 4XY -0.02094 0.03927 -0.02126 -0.02782 -0.02811 139 4XZ -0.00786 -0.00224 0.08556 -0.02316 -0.01049 140 4YZ 0.01532 0.05180 -0.00334 -0.02507 -0.00437 141 19 O 1S -0.00652 -0.00108 0.00589 0.00882 0.01162 142 2S -0.48360 -0.11640 0.03013 0.12161 0.20569 143 2PX 0.26327 0.04857 -0.29709 -0.00187 0.07061 144 2PY -0.38935 -0.09268 -0.25015 -0.07367 0.24270 145 2PZ 0.03686 0.03922 -0.35667 -0.48177 -0.13585 146 3S 1.15116 0.13793 -0.00512 -0.39662 -0.65474 147 3PX -0.47996 -0.17657 0.53544 -0.09722 -0.04550 148 3PY 0.65209 0.21497 0.37393 0.15385 -0.36186 149 3PZ 0.00605 -0.11625 0.50779 0.85704 0.24013 150 4XX -0.14234 -0.08255 -0.09197 0.08248 0.14069 151 4YY -0.09066 -0.02118 0.06424 -0.00897 -0.07322 152 4ZZ -0.21470 -0.01096 0.05576 0.01846 0.13460 153 4XY -0.02095 -0.03938 -0.02250 0.02689 0.02812 154 4XZ 0.00788 -0.00220 -0.08451 -0.02692 -0.01049 155 4YZ 0.01556 -0.05175 -0.00448 0.02485 0.00433 156 20 C 1S 0.00359 0.00033 0.00345 0.01961 0.01889 157 2S -0.10656 0.09519 0.19241 -0.00150 0.48772 158 2PX -0.16842 0.11404 0.06047 -0.06237 0.18723 159 2PY 0.16028 0.06759 0.02166 -0.03386 -0.08127 160 2PZ 0.06644 -0.07271 0.10864 0.05050 0.08363 161 3S 1.32070 -0.28465 -0.64407 0.19996 -0.29545 162 3PX 0.37095 -0.19932 -0.08354 -0.35632 -0.26349 163 3PY -1.15682 -0.21613 0.41248 0.08566 0.44061 164 3PZ 0.13363 0.17392 -0.75838 -0.05490 -0.20515 165 4XX 0.01151 0.01600 0.05556 0.00478 0.00668 166 4YY 0.01440 -0.00489 -0.00237 -0.01672 0.07663 167 4ZZ 0.01793 0.00355 -0.02972 0.06888 -0.02233 168 4XY 0.00668 -0.03969 -0.01945 0.01072 -0.04607 169 4XZ -0.07726 -0.00562 -0.00830 -0.00513 -0.00677 170 4YZ -0.00796 -0.07090 0.00144 0.08422 0.04824 171 21 H 1S 0.08343 0.05182 -0.19831 0.10063 -0.07573 172 2S 0.11880 0.16762 -0.16524 -0.11181 -0.01969 173 22 C 1S -0.00363 0.00032 -0.00428 0.01945 0.01890 174 2S 0.10554 0.09587 -0.19234 -0.01021 0.48794 175 2PX 0.16782 0.11477 -0.05786 -0.06497 0.18732 176 2PY 0.16038 -0.06692 0.02024 0.03459 0.08141 177 2PZ -0.06623 -0.07301 -0.11070 0.04566 0.08367 178 3S -1.31871 -0.29094 0.63540 0.23029 -0.29699 179 3PX -0.36918 -0.20089 0.09889 -0.35354 -0.26370 180 3PY -1.15765 0.21097 0.41546 -0.06604 -0.44194 181 3PZ -0.13422 0.17348 0.76012 -0.02090 -0.20531 182 4XX -0.01156 0.01597 -0.05570 0.00241 0.00669 183 4YY -0.01447 -0.00494 0.00306 -0.01658 0.07662 184 4ZZ -0.01797 0.00348 0.02675 0.07014 -0.02235 185 4XY 0.00633 0.03971 -0.01893 -0.01155 0.04609 186 4XZ 0.07718 -0.00532 0.00848 -0.00479 -0.00674 187 4YZ -0.00826 0.07087 0.00505 -0.08406 -0.04822 188 23 H 1S -0.08398 0.05146 0.19382 0.10954 -0.07571 189 2S -0.11944 0.16715 0.16966 -0.10410 -0.01995 111 112 113 114 115 V V V V V Eigenvalues -- 1.18742 1.18870 1.22327 1.23683 1.28179 1 1 C 1S 0.00597 -0.00210 -0.01365 0.00712 0.01126 2 2S -0.45834 0.32052 -0.21656 0.24497 0.09993 3 2PX 0.02299 -0.17687 0.04065 -0.03141 -0.11837 4 2PY 0.25141 0.09423 -0.28601 -0.08191 0.06291 5 2PZ 0.13480 -0.05490 0.06650 0.05237 0.03485 6 3S -0.21306 -0.61993 1.31963 -1.24675 -0.11316 7 3PX -0.07894 0.25424 -0.36170 0.23666 0.59804 8 3PY -0.32506 -0.13005 1.81920 0.80257 -0.76972 9 3PZ -0.51679 0.03928 -0.41417 -0.98532 -0.52799 10 4XX 0.03768 -0.02991 -0.00407 -0.09303 0.02255 11 4YY -0.05090 0.03913 -0.13056 0.01956 0.06618 12 4ZZ -0.01810 0.01894 0.09095 0.05612 -0.09804 13 4XY -0.03604 -0.01578 -0.02948 -0.00941 -0.02096 14 4XZ 0.11330 0.01794 -0.02156 -0.05219 -0.07398 15 4YZ -0.03791 -0.07114 0.06425 0.00303 -0.04287 16 2 H 1S 0.05818 -0.02909 -0.55247 -0.08790 0.21663 17 2S 0.19101 0.25801 -0.81193 -0.22215 0.25434 18 3 C 1S -0.00987 -0.01184 0.02477 -0.00296 0.02127 19 2S -0.18269 -0.24830 0.69868 -0.18467 0.48604 20 2PX 0.01571 0.08403 -0.08234 -0.00213 -0.10709 21 2PY 0.06196 0.07266 -0.07275 0.02835 -0.09121 22 2PZ -0.02843 -0.06559 0.04311 0.04894 0.08929 23 3S 0.47189 0.25629 -1.01607 0.12869 -1.07492 24 3PX -0.69163 -0.28910 0.14541 -0.12039 0.62820 25 3PY -0.52762 -0.16385 -0.57918 -0.32613 0.22378 26 3PZ 0.87105 0.19124 0.38643 0.12195 -0.52692 27 4XX -0.05872 -0.02390 0.07185 -0.00394 -0.03014 28 4YY 0.00242 -0.04582 0.01773 -0.01922 0.09602 29 4ZZ 0.05278 0.04826 -0.01058 0.00717 -0.03360 30 4XY 0.03019 -0.01018 -0.00210 -0.14322 0.04439 31 4XZ 0.02234 0.02235 -0.08600 -0.02075 -0.05420 32 4YZ -0.04225 -0.03622 -0.01043 -0.15705 0.05171 33 4 C 1S 0.01027 -0.01149 -0.02478 -0.00313 0.02116 34 2S 0.19101 -0.24179 -0.69832 -0.18864 0.48382 35 2PX -0.01861 0.08333 0.08248 -0.00179 -0.10708 36 2PY 0.06446 -0.07044 -0.07272 -0.02863 0.09132 37 2PZ 0.03076 -0.06429 -0.04338 0.04883 0.08984 38 3S -0.48103 0.24070 1.01663 0.13719 -1.06739 39 3PX 0.70142 -0.26382 -0.14540 -0.12175 0.63015 40 3PY -0.53286 0.14634 -0.58081 0.32496 -0.22473 41 3PZ -0.87705 0.15957 -0.38632 0.12045 -0.53125 42 4XX 0.05950 -0.02184 -0.07175 -0.00442 -0.03034 43 4YY -0.00086 -0.04584 -0.01773 -0.01920 0.09594 44 4ZZ -0.05440 0.04635 0.01054 0.00721 -0.03358 45 4XY 0.02989 0.01129 -0.00262 0.14322 -0.04418 46 4XZ -0.02314 0.02155 0.08614 -0.02036 -0.05393 47 4YZ -0.04336 0.03474 -0.01101 0.15702 -0.05187 48 5 C 1S -0.00591 -0.00232 0.01361 0.00717 0.01123 49 2S 0.44663 0.33605 0.21551 0.24536 0.10031 50 2PX -0.01677 -0.17738 -0.04042 -0.03147 -0.11817 51 2PY 0.25459 -0.08519 -0.28647 0.08067 -0.06261 52 2PZ -0.13279 -0.05947 -0.06667 0.05212 0.03448 53 3S 0.23468 -0.61048 -1.31448 -1.25224 -0.11219 54 3PX 0.07041 0.25643 0.36001 0.23759 0.59607 55 3PY -0.32967 0.11734 1.82265 -0.79569 0.77004 56 3PZ 0.51379 0.05664 0.41837 -0.98316 -0.52680 57 4XX -0.03670 -0.03118 0.00439 -0.09289 0.02253 58 4YY 0.04950 0.04079 0.13052 0.01999 0.06614 59 4ZZ 0.01744 0.01954 -0.09113 0.05570 -0.09802 60 4XY -0.03661 0.01453 -0.02956 0.00935 0.02106 61 4XZ -0.11390 0.01393 0.02187 -0.05196 -0.07397 62 4YZ -0.04036 0.06974 0.06410 -0.00261 0.04298 63 6 H 1S -0.05720 -0.03156 0.55269 -0.08564 0.21673 64 2S -0.20026 0.25059 0.81309 -0.21893 0.25450 65 7 C 1S -0.03524 0.00651 -0.00837 -0.04780 -0.03653 66 2S -0.46076 0.21798 -0.03603 -0.92897 -0.49068 67 2PX -0.06771 0.04831 0.01398 0.10656 -0.20068 68 2PY 0.01895 -0.02669 -0.03902 0.05299 -0.01832 69 2PZ -0.11752 -0.06007 -0.14640 0.06648 0.04076 70 3S 1.62325 -0.09395 1.17156 2.57783 1.41163 71 3PX 0.35170 -0.28048 0.31822 -0.04811 0.32058 72 3PY 0.16610 0.08786 -1.04042 0.36284 0.50705 73 3PZ 0.56499 0.06083 0.28197 -0.64304 -0.03240 74 4XX 0.00349 -0.01740 0.01020 -0.01368 -0.09766 75 4YY -0.01649 -0.00256 0.02377 -0.08399 -0.04154 76 4ZZ -0.05191 0.04999 -0.02981 -0.04541 0.05068 77 4XY 0.00086 0.02089 0.01082 0.06071 -0.11264 78 4XZ -0.05482 -0.08110 -0.01945 -0.00223 -0.01070 79 4YZ 0.02754 0.04504 -0.07319 -0.09488 0.05742 80 8 H 1S -0.06507 0.04274 0.11339 -0.15487 -0.16409 81 2S -0.39656 -0.26799 0.06113 -0.35998 -0.07289 82 9 H 1S -0.27031 0.04676 -0.03789 -0.15753 -0.17398 83 2S -0.44193 0.13450 -0.08629 -0.14245 -0.38487 84 10 C 1S 0.03493 0.00772 0.00860 -0.04780 -0.03655 85 2S 0.45159 0.23366 0.04035 -0.92931 -0.49118 86 2PX 0.06616 0.05057 -0.01421 0.10657 -0.20113 87 2PY 0.01811 0.02733 -0.03876 -0.05312 0.01835 88 2PZ 0.11947 -0.05602 0.14614 0.06700 0.04075 89 3S -1.61525 -0.14908 -1.18384 2.57459 1.41216 90 3PX -0.34209 -0.29152 -0.31840 -0.04937 0.32340 91 3PY 0.16795 -0.08096 -1.03852 -0.36713 -0.50601 92 3PZ -0.56696 0.04145 -0.27870 -0.64310 -0.03058 93 4XX -0.00291 -0.01752 -0.01003 -0.01371 -0.09761 94 4YY 0.01647 -0.00200 -0.02345 -0.08405 -0.04159 95 4ZZ 0.05008 0.05177 0.03001 -0.04539 0.05061 96 4XY 0.00169 -0.02088 0.01096 -0.06061 0.11268 97 4XZ 0.05762 -0.07916 0.01944 -0.00218 -0.01097 98 4YZ 0.02918 -0.04398 -0.07355 0.09456 -0.05739 99 11 H 1S 0.06355 0.04508 -0.11249 -0.15535 -0.16358 100 2S 0.40419 -0.25347 -0.05978 -0.36090 -0.07262 101 12 H 1S 0.26824 0.05596 0.03872 -0.15771 -0.17454 102 2S 0.43653 0.14958 0.08729 -0.14241 -0.38576 103 13 H 1S 0.32966 0.03263 0.24655 0.10367 -0.09746 104 2S 0.34772 0.11658 0.31251 -0.04034 -0.23243 105 14 H 1S -0.33046 0.02091 -0.24703 0.10264 -0.09911 106 2S -0.35171 0.10389 -0.31216 -0.04178 -0.23515 107 15 C 1S -0.00005 0.00410 -0.00003 0.02472 -0.05853 108 2S -0.00051 0.04856 -0.00051 0.47255 -0.90377 109 2PX 0.00149 -0.07871 -0.00055 0.27483 -0.04675 110 2PY -0.04949 -0.00090 0.02977 0.00012 0.00004 111 2PZ -0.00227 0.12857 -0.00007 0.02775 0.04689 112 3S -0.00149 0.04771 -0.00010 -0.42733 2.59677 113 3PX 0.00478 -0.28599 0.00083 -0.42137 0.21059 114 3PY -0.60719 -0.01007 -0.38451 -0.00010 0.00023 115 3PZ 0.01139 -0.68561 0.00084 -0.43900 -0.33662 116 4XX -0.00033 0.01552 0.00009 -0.02643 -0.03820 117 4YY 0.00120 -0.06488 -0.00023 0.10315 0.04392 118 4ZZ -0.00183 0.10757 0.00002 0.01141 -0.07024 119 4XY -0.04810 -0.00074 -0.03785 -0.00004 0.00008 120 4XZ 0.00321 -0.18357 -0.00004 -0.02934 0.02001 121 4YZ 0.06292 0.00111 0.00504 -0.00008 0.00003 122 16 H 1S 0.00404 -0.22885 -0.00009 0.07415 -0.25259 123 2S 0.00041 -0.02519 0.00072 -0.25091 -0.38215 124 17 H 1S -0.00016 0.01549 -0.00007 0.07418 -0.26888 125 2S -0.00660 0.40546 -0.00077 0.46402 -0.14095 126 18 O 1S 0.00482 -0.01175 0.00109 0.00902 0.00330 127 2S 0.16929 -0.24999 -0.02552 0.09539 -0.11967 128 2PX -0.10281 -0.40214 -0.14515 -0.04338 -0.23879 129 2PY 0.08426 0.11227 -0.03644 0.20889 -0.05132 130 2PZ 0.24069 -0.17300 0.11755 0.06997 0.13396 131 3S 0.07258 0.56401 -0.07656 -0.14312 -0.03473 132 3PX 0.52442 0.80331 0.29793 0.16162 0.67046 133 3PY -0.08955 -0.21496 0.10427 -0.42612 -0.03466 134 3PZ -0.60657 0.22919 -0.33234 -0.06820 -0.46430 135 4XX 0.04812 -0.09506 -0.01624 0.08115 0.04927 136 4YY 0.09457 0.04587 -0.00537 0.01904 -0.11256 137 4ZZ 0.01703 -0.16978 0.01670 -0.01933 0.00409 138 4XY -0.00801 -0.01507 -0.01115 -0.03101 -0.02183 139 4XZ -0.07845 0.04027 0.03102 -0.03057 0.04276 140 4YZ 0.01978 -0.07151 0.05029 0.06147 0.06758 141 19 O 1S -0.00439 -0.01190 -0.00114 0.00901 0.00327 142 2S -0.16031 -0.25558 0.02505 0.09547 -0.12007 143 2PX 0.11657 -0.39862 0.14531 -0.04313 -0.23884 144 2PY 0.08782 -0.10944 -0.03583 -0.20923 0.05111 145 2PZ -0.23508 -0.18126 -0.11798 0.06987 0.13443 146 3S -0.09283 0.56107 0.07774 -0.14214 -0.03275 147 3PX -0.55183 0.78533 -0.29854 0.16170 0.67108 148 3PY -0.09644 0.21189 0.10283 0.42688 0.03496 149 3PZ 0.59949 0.24996 0.33290 -0.06799 -0.46541 150 4XX -0.04465 -0.09672 0.01576 0.08124 0.04902 151 4YY -0.09607 0.04262 0.00544 0.01914 -0.11266 152 4ZZ -0.01112 -0.17013 -0.01675 -0.01950 0.00411 153 4XY -0.00844 0.01475 -0.01127 0.03104 0.02185 154 4XZ 0.07694 0.04285 -0.03094 -0.03072 0.04270 155 4YZ 0.01729 0.07215 0.05063 -0.06130 -0.06767 156 20 C 1S 0.00036 -0.00541 -0.00344 -0.00489 -0.00761 157 2S -0.63520 0.22299 -0.03312 0.08313 -0.15471 158 2PX -0.12355 0.15832 0.01282 0.00822 -0.10341 159 2PY 0.11868 0.06569 0.10840 0.05929 -0.10891 160 2PZ -0.11848 -0.07495 0.10821 0.10915 0.01690 161 3S 2.46631 -0.61509 1.11049 -0.17043 0.06283 162 3PX -0.75296 -0.07151 -0.24031 -0.15789 0.59275 163 3PY -1.09186 -0.23965 -0.82226 -0.37207 0.27729 164 3PZ 0.91582 -0.03019 -0.32770 -0.00550 -0.37991 165 4XX 0.01809 -0.06030 0.02491 -0.12598 -0.16207 166 4YY -0.00369 0.03762 0.00758 0.00601 0.04613 167 4ZZ 0.01397 0.01575 -0.00668 0.09164 0.03189 168 4XY 0.01294 0.11120 0.03123 -0.13417 -0.04375 169 4XZ 0.01294 -0.05969 -0.03781 0.00463 -0.01947 170 4YZ -0.00353 0.00744 0.04788 -0.05567 0.03194 171 21 H 1S 0.18544 -0.06170 -0.10704 0.19940 -0.08676 172 2S 0.19525 0.26110 0.07073 -0.08944 -0.34329 173 22 C 1S -0.00016 -0.00542 0.00347 -0.00485 -0.00758 174 2S 0.62688 0.24469 0.03297 0.08299 -0.15388 175 2PX 0.11789 0.16257 -0.01278 0.00814 -0.10292 176 2PY 0.12088 -0.06160 0.10863 -0.05897 0.10904 177 2PZ 0.12117 -0.07088 -0.10860 0.10865 0.01670 178 3S -2.44290 -0.69846 -1.11035 -0.17313 0.06144 179 3PX 0.75445 -0.04636 0.24071 -0.15863 0.58936 180 3PY -1.09934 0.20330 -0.82338 0.36921 -0.27733 181 3PZ -0.91414 -0.06084 0.32771 -0.00260 -0.37763 182 4XX -0.01603 -0.06093 -0.02427 -0.12599 -0.16223 183 4YY 0.00235 0.03773 -0.00761 0.00600 0.04618 184 4ZZ -0.01442 0.01533 0.00626 0.09168 0.03216 185 4XY 0.01693 -0.11073 0.03042 0.13427 0.04371 186 4XZ -0.01084 -0.06016 0.03776 0.00471 -0.01957 187 4YZ -0.00325 -0.00755 0.04764 0.05590 -0.03181 188 23 H 1S -0.18291 -0.06771 0.10630 0.20022 -0.08587 189 2S -0.20456 0.25459 -0.07025 -0.08945 -0.34270 116 117 118 119 120 V V V V V Eigenvalues -- 1.29232 1.37839 1.37973 1.42832 1.44448 1 1 C 1S 0.01323 0.00230 0.00272 -0.04328 -0.01640 2 2S -0.13395 0.04637 0.08416 -0.47620 -0.25416 3 2PX -0.06072 -0.02511 -0.01674 0.04378 0.06517 4 2PY 0.17694 -0.06432 -0.00310 0.01804 0.13822 5 2PZ 0.11653 0.00037 -0.04903 0.00014 -0.02262 6 3S -0.39195 0.14377 -0.96650 1.50155 0.70258 7 3PX 0.67487 0.09735 -0.05840 -0.10826 -0.50623 8 3PY -0.37889 -0.05859 0.21914 0.04332 -1.03125 9 3PZ -0.30962 0.22312 0.72272 -0.13130 0.63189 10 4XX 0.00826 -0.11895 0.07573 -0.01435 -0.21071 11 4YY 0.05638 -0.00562 0.01576 0.04177 0.05548 12 4ZZ -0.04005 0.11584 -0.07526 -0.09479 0.14037 13 4XY 0.06898 0.08687 0.01787 0.08767 -0.05334 14 4XZ 0.01206 -0.02096 -0.01296 -0.12480 0.13176 15 4YZ 0.06197 0.10887 -0.03443 0.04902 0.14525 16 2 H 1S 0.10330 0.11059 0.05017 -0.21149 0.08885 17 2S 0.18709 -0.03229 -0.04240 -0.18961 0.35092 18 3 C 1S 0.03292 -0.00050 -0.02306 0.00374 0.00099 19 2S 0.56920 -0.02976 -0.42849 0.02320 0.19479 20 2PX 0.02459 0.04521 0.02866 0.01093 -0.01647 21 2PY 0.05733 -0.01480 -0.04741 0.02486 -0.13664 22 2PZ -0.18426 -0.00135 -0.11526 -0.05506 0.11337 23 3S -2.39228 0.03095 1.95245 -0.48250 0.40072 24 3PX -0.62274 -0.08152 -0.93808 0.18477 0.41541 25 3PY -0.01500 0.01131 -0.27176 -0.20695 0.94030 26 3PZ 1.26737 0.00419 0.74917 -0.08358 -0.59685 27 4XX 0.05738 0.16778 -0.08779 -0.01592 0.20351 28 4YY 0.00954 -0.01798 -0.00555 0.04830 0.03768 29 4ZZ 0.00738 -0.15340 0.05598 -0.05613 -0.21944 30 4XY 0.08034 -0.03311 0.01704 -0.00084 -0.03553 31 4XZ -0.04917 0.02581 0.01073 -0.08396 -0.01877 32 4YZ -0.02758 -0.05062 0.02577 -0.05560 -0.08806 33 4 C 1S -0.03298 -0.00025 0.02306 0.00373 0.00098 34 2S -0.57042 -0.02514 0.42848 0.02301 0.19484 35 2PX -0.02443 0.04483 -0.02917 0.01091 -0.01651 36 2PY 0.05718 0.01428 -0.04762 -0.02495 0.13662 37 2PZ 0.18400 0.00007 0.11529 -0.05502 0.11338 38 3S 2.39571 0.00983 -1.95206 -0.48094 0.39870 39 3PX 0.62107 -0.07049 0.93833 0.18465 0.41616 40 3PY -0.01524 -0.01492 -0.27134 0.20923 -0.94011 41 3PZ -1.26607 -0.00511 -0.74850 -0.08320 -0.59791 42 4XX -0.05752 0.16869 0.08575 -0.01601 0.20335 43 4YY -0.00983 -0.01790 0.00571 0.04835 0.03778 44 4ZZ -0.00704 -0.15400 -0.05406 -0.05608 -0.21936 45 4XY 0.08046 0.03338 0.01687 0.00086 0.03548 46 4XZ 0.04931 0.02570 -0.01092 -0.08398 -0.01867 47 4YZ -0.02755 0.05085 0.02533 0.05562 0.08790 48 5 C 1S -0.01326 0.00230 -0.00272 -0.04328 -0.01643 49 2S 0.13320 0.04595 -0.08434 -0.47595 -0.25454 50 2PX 0.06123 -0.02497 0.01703 0.04347 0.06489 51 2PY 0.17701 0.06433 -0.00357 -0.01802 -0.13837 52 2PZ -0.11669 0.00077 0.04907 0.00021 -0.02238 53 3S 0.39329 0.15323 0.96342 1.50023 0.70570 54 3PX -0.67706 0.09785 0.05734 -0.10725 -0.50469 55 3PY -0.38060 0.06105 0.21656 -0.04454 1.03367 56 3PZ 0.31241 0.21494 -0.72570 -0.13316 0.63146 57 4XX -0.00811 -0.11980 -0.07434 -0.01441 -0.21058 58 4YY -0.05663 -0.00587 -0.01583 0.04167 0.05550 59 4ZZ 0.04019 0.11679 0.07408 -0.09473 0.14026 60 4XY 0.06907 -0.08650 0.01892 -0.08757 0.05322 61 4XZ -0.01176 -0.02074 0.01323 -0.12481 0.13174 62 4YZ 0.06200 -0.10907 -0.03304 -0.04886 -0.14503 63 6 H 1S -0.10392 0.11008 -0.05155 -0.21167 0.08903 64 2S -0.18781 -0.03164 0.04212 -0.18986 0.35139 65 7 C 1S 0.00898 0.02276 0.02574 -0.00541 0.00154 66 2S 0.22945 0.31876 0.32683 -0.24945 -0.18887 67 2PX 0.13812 -0.12115 0.18886 0.10355 -0.09886 68 2PY 0.02407 -0.08083 0.04485 0.06162 0.04240 69 2PZ 0.04181 -0.15337 0.04324 0.14920 0.14428 70 3S -0.73442 -0.61800 -1.24347 0.03830 -0.59106 71 3PX -0.94054 0.20389 -1.00785 -0.32287 0.17167 72 3PY 0.55470 -0.03030 0.04095 -0.17077 -0.20075 73 3PZ -0.54962 0.31300 -0.28144 -0.10425 0.22936 74 4XX -0.01963 0.04619 -0.01977 -0.06091 0.13145 75 4YY 0.00519 0.03365 0.00035 -0.01466 0.00921 76 4ZZ 0.04093 -0.04616 0.06771 0.06218 -0.15044 77 4XY 0.01426 0.00363 -0.03797 -0.15839 0.23664 78 4XZ 0.09390 0.02864 0.09767 0.12236 -0.14466 79 4YZ 0.02134 -0.14168 0.01481 0.01637 0.09443 80 8 H 1S -0.16519 0.13517 -0.06176 -0.01094 0.04207 81 2S -0.05614 0.11041 -0.09585 -0.23270 0.06299 82 9 H 1S 0.19605 0.13975 0.22454 -0.01238 -0.03291 83 2S 0.32740 -0.18809 0.44698 0.16803 -0.05457 84 10 C 1S -0.00885 0.02244 -0.02599 -0.00549 0.00169 85 2S -0.22730 0.31469 -0.33028 -0.25048 -0.18709 86 2PX -0.13757 -0.12348 -0.18746 0.10342 -0.09882 87 2PY 0.02397 0.08130 0.04391 -0.06152 -0.04249 88 2PZ -0.04184 -0.15388 -0.04162 0.14923 0.14441 89 3S 0.72791 -0.60256 1.25079 0.04317 -0.59850 90 3PX 0.93963 0.21621 1.00578 -0.32245 0.17089 91 3PY 0.55696 0.03104 0.04083 0.17097 0.19859 92 3PZ 0.54969 0.31580 0.27734 -0.10520 0.22928 93 4XX 0.01988 0.04644 0.01918 -0.06102 0.13147 94 4YY -0.00499 0.03372 -0.00068 -0.01469 0.00908 95 4ZZ -0.04103 -0.04708 -0.06719 0.06219 -0.15017 96 4XY 0.01391 -0.00406 -0.03811 0.15842 -0.23667 97 4XZ -0.09394 0.02736 -0.09806 0.12220 -0.14451 98 4YZ 0.02127 0.14180 0.01322 -0.01633 -0.09467 99 11 H 1S 0.16567 0.13588 0.06021 -0.01133 0.04233 100 2S 0.05693 0.11181 0.09502 -0.23267 0.06343 101 12 H 1S -0.19548 0.13711 -0.22607 -0.01257 -0.03241 102 2S -0.32594 -0.19346 -0.44480 0.16759 -0.05395 103 13 H 1S 0.46689 0.01610 0.08812 -0.01312 -0.32060 104 2S 0.79205 0.03294 0.23044 -0.00231 -0.45463 105 14 H 1S -0.46670 0.01476 -0.08805 -0.01292 -0.32068 106 2S -0.79151 0.02976 -0.23054 -0.00193 -0.45477 107 15 C 1S 0.00008 -0.01559 0.00011 -0.02483 -0.02014 108 2S 0.00125 -0.39618 0.00254 -0.20572 -0.21142 109 2PX -0.00005 -0.00531 0.00011 -0.02700 -0.03305 110 2PY 0.05663 -0.00085 -0.16445 -0.00001 0.00006 111 2PZ -0.00010 0.00006 -0.00001 -0.02565 -0.02506 112 3S -0.00406 1.06860 -0.00698 0.87721 0.64208 113 3PX 0.00004 -0.16508 0.00060 0.28766 0.28523 114 3PY 0.41581 -0.00447 -0.87856 -0.00017 0.00028 115 3PZ 0.00117 -0.39856 0.00215 0.01639 0.18115 116 4XX 0.00014 -0.14210 0.00082 -0.04652 0.00861 117 4YY -0.00011 0.08709 -0.00052 -0.01176 -0.02558 118 4ZZ 0.00002 0.04709 -0.00022 0.04188 -0.00764 119 4XY 0.07238 0.00011 0.02026 0.00033 0.00085 120 4XZ 0.00004 0.08078 -0.00039 -0.06993 -0.02170 121 4YZ -0.03537 0.00139 0.25650 0.00042 0.00090 122 16 H 1S 0.00045 -0.16364 0.00098 -0.04053 0.00194 123 2S 0.00078 -0.22752 0.00122 0.05842 0.04870 124 17 H 1S 0.00032 0.01992 0.00005 -0.14610 -0.11454 125 2S -0.00007 -0.08573 0.00061 -0.13243 -0.19657 126 18 O 1S 0.00718 0.01883 0.00567 -0.01743 -0.01062 127 2S 0.11968 0.13793 -0.01761 -0.16082 -0.07199 128 2PX 0.10327 -0.16757 -0.32840 -0.05517 0.01644 129 2PY -0.08250 -0.03184 0.12983 0.05059 0.01236 130 2PZ -0.21446 -0.13279 0.13020 0.08121 0.02247 131 3S -0.62443 -0.74294 -0.23518 0.68638 0.33080 132 3PX -0.46757 0.34481 0.91541 0.48060 0.16028 133 3PY 0.13643 -0.11429 -0.53855 -0.10456 0.01796 134 3PZ 0.57815 0.26580 -0.53930 -0.28076 -0.20707 135 4XX 0.07835 0.00511 0.10276 -0.24996 -0.03268 136 4YY 0.01708 -0.06491 0.07669 -0.00660 -0.00211 137 4ZZ -0.00351 0.22085 -0.17346 0.08726 -0.03250 138 4XY 0.03055 -0.13753 -0.10032 -0.06039 0.00336 139 4XZ 0.01023 -0.02086 0.10497 -0.07053 0.02038 140 4YZ -0.03246 -0.03502 0.00727 -0.13694 -0.03013 141 19 O 1S -0.00721 0.01878 -0.00586 -0.01743 -0.01071 142 2S -0.11957 0.13861 0.01628 -0.16088 -0.07371 143 2PX -0.10219 -0.16398 0.33043 -0.05490 0.01632 144 2PY -0.08243 0.03314 0.12954 -0.05051 -0.01210 145 2PZ 0.21444 -0.13408 -0.12872 0.08129 0.02333 146 3S 0.62534 -0.74121 0.24297 0.68646 0.33541 147 3PX 0.46471 0.33498 -0.91993 0.47987 0.16120 148 3PY 0.13571 0.10871 -0.54001 0.10443 -0.01830 149 3PZ -0.57760 0.27145 0.53648 -0.28102 -0.20989 150 4XX -0.07858 0.00402 -0.10251 -0.25050 -0.03408 151 4YY -0.01686 -0.06551 -0.07599 -0.00667 -0.00258 152 4ZZ 0.00348 0.22285 0.17094 0.08781 -0.03200 153 4XY 0.03034 0.13644 -0.10192 0.06009 -0.00422 154 4XZ -0.01026 -0.02211 -0.10467 -0.07057 0.02064 155 4YZ -0.03235 0.03505 0.00665 0.13665 0.02914 156 20 C 1S -0.01408 -0.01337 0.02235 0.03420 0.02508 157 2S -0.35839 -0.26280 0.35000 0.59433 0.32684 158 2PX -0.20076 -0.03571 0.01065 0.10869 0.07053 159 2PY -0.00560 0.01544 0.00159 -0.02300 -0.06392 160 2PZ 0.05119 -0.13131 0.09315 0.16238 0.04916 161 3S 0.43774 0.33801 -1.71131 -1.40636 -0.71467 162 3PX 1.34744 -0.10693 0.01792 0.10667 0.06917 163 3PY -0.07353 -0.02677 1.93472 -0.26577 0.02836 164 3PZ -0.82085 0.27564 -0.17372 -0.58417 -0.34603 165 4XX 0.03487 0.05137 0.18746 0.20781 0.01234 166 4YY -0.01196 -0.00915 -0.01630 0.09568 0.05001 167 4ZZ -0.08991 -0.07923 -0.13516 -0.30697 -0.03913 168 4XY -0.00030 -0.26266 -0.03134 0.06216 0.16979 169 4XZ 0.05198 0.14712 -0.06122 -0.03822 -0.00417 170 4YZ 0.02932 -0.13718 0.00098 -0.10563 0.03230 171 21 H 1S -0.27081 0.00861 -0.17931 0.07238 0.03040 172 2S -0.27684 0.12112 -0.29458 0.06682 -0.03928 173 22 C 1S 0.01411 -0.01363 -0.02223 0.03417 0.02504 174 2S 0.35862 -0.26669 -0.34752 0.59436 0.32602 175 2PX 0.20088 -0.03569 -0.01037 0.10884 0.07040 176 2PY -0.00579 -0.01546 0.00162 0.02298 0.06414 177 2PZ -0.05123 -0.13243 -0.09182 0.16257 0.04940 178 3S -0.43734 0.35721 1.70843 -1.40578 -0.71115 179 3PX -1.34854 -0.10768 -0.01718 0.10653 0.06721 180 3PY -0.07345 0.04838 1.93459 0.26595 -0.03095 181 3PZ 0.82165 0.27812 0.17145 -0.58531 -0.34730 182 4XX -0.03430 0.04911 -0.18832 0.20752 0.01224 183 4YY 0.01175 -0.00893 0.01627 0.09566 0.04994 184 4ZZ 0.08986 -0.07761 0.13648 -0.30671 -0.03890 185 4XY -0.00047 0.26228 -0.03400 -0.06217 -0.16974 186 4XZ -0.05197 0.14783 0.05956 -0.03824 -0.00421 187 4YZ 0.02941 0.13722 -0.00061 0.10552 -0.03276 188 23 H 1S 0.27095 0.01074 0.17929 0.07216 0.02960 189 2S 0.27739 0.12454 0.29338 0.06633 -0.04079 121 122 123 124 125 V V V V V Eigenvalues -- 1.45089 1.48262 1.50281 1.51874 1.53108 1 1 C 1S 0.00561 0.03031 -0.00256 0.02770 0.00350 2 2S 0.08652 0.30319 0.31334 0.60196 0.22183 3 2PX 0.07874 -0.07299 -0.23183 -0.12446 -0.01226 4 2PY -0.06514 0.00241 -0.09856 -0.01085 -0.01402 5 2PZ -0.03167 -0.01817 0.02218 -0.04724 0.00756 6 3S -0.46511 -1.18976 -2.59926 -2.12762 -0.84128 7 3PX -0.44634 0.13652 -0.01918 0.04434 0.15634 8 3PY 0.53086 -0.10575 2.20614 0.37190 0.43681 9 3PZ 0.04450 -0.40102 -0.63150 0.57035 -0.67150 10 4XX -0.05994 0.11873 0.02017 -0.28021 -0.02107 11 4YY -0.03331 -0.07135 -0.10182 0.09744 0.05577 12 4ZZ 0.08231 -0.02068 -0.00322 0.18220 -0.03505 13 4XY -0.03541 -0.20317 -0.11593 0.00763 0.04512 14 4XZ -0.00309 0.11487 -0.05354 0.00909 -0.02272 15 4YZ 0.06872 -0.09216 -0.22010 0.11518 0.10084 16 2 H 1S -0.06539 0.16526 -0.28522 0.07236 -0.06614 17 2S -0.15719 0.14417 -0.50805 0.10526 -0.07020 18 3 C 1S 0.00628 0.00084 -0.04016 -0.00236 -0.00478 19 2S 0.07272 0.18146 -0.70790 -0.11331 -0.23047 20 2PX 0.00686 -0.10158 0.02636 0.06425 0.20618 21 2PY -0.02020 -0.05465 -0.02089 0.02540 0.04913 22 2PZ 0.00930 0.06266 -0.13639 -0.01016 0.00934 23 3S 0.14796 -0.01537 4.76681 0.91899 0.04795 24 3PX -0.04103 0.18435 -1.69453 -0.81345 -0.28071 25 3PY 0.26447 0.19763 -2.54684 0.30660 -0.33792 26 3PZ 0.20489 -0.03317 2.11559 0.72268 0.25035 27 4XX 0.07150 -0.13322 -0.16665 0.19685 0.22988 28 4YY -0.00780 0.00931 0.00997 -0.02121 -0.07757 29 4ZZ -0.06607 0.10333 0.15142 -0.17170 -0.13236 30 4XY -0.01340 0.10337 -0.03792 0.00963 0.38155 31 4XZ -0.02982 -0.02483 -0.00982 -0.02026 -0.06055 32 4YZ -0.01257 0.21240 -0.03669 -0.04981 0.26286 33 4 C 1S -0.00630 0.00076 0.04016 0.00237 -0.00472 34 2S -0.07380 0.18002 0.70830 0.11369 -0.22925 35 2PX -0.00673 -0.10153 -0.02675 -0.06457 0.20595 36 2PY -0.02075 0.05467 -0.02071 0.02549 -0.04907 37 2PZ -0.00972 0.06239 0.13646 0.01010 0.00961 38 3S -0.14862 -0.00593 -4.76659 -0.91929 0.04002 39 3PX 0.03876 0.18114 1.69497 0.81414 -0.27621 40 3PY 0.26817 -0.19199 -2.54805 0.30563 0.33541 41 3PZ -0.20212 -0.02888 -2.11458 -0.72356 0.24542 42 4XX -0.07236 -0.13356 0.16612 -0.19721 0.22961 43 4YY 0.00751 0.00919 -0.00991 0.02133 -0.07774 44 4ZZ 0.06715 0.10379 -0.15108 0.17191 -0.13195 45 4XY -0.01366 -0.10332 -0.03771 0.01039 -0.38152 46 4XZ 0.03004 -0.02479 0.00978 0.02035 -0.06040 47 4YZ -0.01314 -0.21227 -0.03696 -0.04907 -0.26302 48 5 C 1S -0.00548 0.03028 0.00262 -0.02778 0.00345 49 2S -0.08462 0.30342 -0.31274 -0.60337 0.22039 50 2PX -0.07909 -0.07343 0.23168 0.12461 -0.01172 51 2PY -0.06448 -0.00228 -0.09854 -0.01086 0.01399 52 2PZ 0.03175 -0.01807 -0.02224 0.04723 0.00751 53 3S 0.45955 -1.19396 2.59675 2.13258 -0.83398 54 3PX 0.44857 0.13640 0.01930 -0.04524 0.15626 55 3PY 0.52638 0.10119 2.20632 0.37283 -0.43409 56 3PZ -0.04723 -0.40286 0.63025 -0.56849 -0.67229 57 4XX 0.06092 0.11882 -0.01989 0.28011 -0.02051 58 4YY 0.03306 -0.07154 0.10151 -0.09750 0.05553 59 4ZZ -0.08287 -0.02077 0.00326 -0.18213 -0.03531 60 4XY -0.03554 0.20343 -0.11558 0.00775 -0.04500 61 4XZ 0.00270 0.11474 0.05361 -0.00899 -0.02265 62 4YZ 0.06934 0.09264 -0.21995 0.11530 -0.10079 63 6 H 1S 0.06537 0.16460 0.28552 -0.07255 -0.06601 64 2S 0.15594 0.14308 0.50831 -0.10543 -0.06996 65 7 C 1S -0.02549 -0.03289 -0.03128 0.00045 -0.01884 66 2S -0.29744 -0.43874 -0.38430 0.03000 -0.27306 67 2PX -0.04660 0.04716 0.09523 -0.03200 0.03750 68 2PY -0.03495 0.02003 -0.02694 -0.03761 0.05825 69 2PZ -0.04278 -0.01262 -0.04393 -0.07072 -0.06665 70 3S 1.33990 1.41147 2.76170 0.33014 1.12614 71 3PX 0.41369 0.01742 -0.50689 -0.27800 0.01810 72 3PY -0.53383 0.36226 -0.39754 -0.07584 0.21009 73 3PZ 0.14422 -0.22130 -0.77069 -0.08257 -0.32054 74 4XX 0.01156 0.13168 -0.11840 -0.01568 0.04741 75 4YY 0.01548 -0.04535 -0.00707 0.01620 0.04304 76 4ZZ -0.05424 -0.11565 0.09942 0.00033 -0.09888 77 4XY 0.01403 0.19361 -0.04452 0.07459 -0.01912 78 4XZ -0.03983 -0.09517 -0.01830 -0.07316 0.10769 79 4YZ -0.05054 -0.00999 -0.02432 -0.02531 -0.17150 80 8 H 1S -0.00637 -0.08957 -0.21989 -0.02381 -0.09388 81 2S 0.00412 -0.28970 -0.31705 -0.17671 -0.07070 82 9 H 1S -0.12028 -0.17558 0.05120 0.13769 -0.04248 83 2S -0.19148 -0.08866 0.06622 -0.02619 -0.05081 84 10 C 1S 0.02549 -0.03297 0.03121 -0.00037 -0.01888 85 2S 0.29870 -0.43969 0.38325 -0.02887 -0.27363 86 2PX 0.04690 0.04731 -0.09504 0.03181 0.03733 87 2PY -0.03463 -0.01999 -0.02703 -0.03741 -0.05831 88 2PZ 0.04190 -0.01269 0.04406 0.07085 -0.06642 89 3S -1.33747 1.41768 -2.75886 -0.33457 1.12585 90 3PX -0.41393 0.01677 0.50675 0.27793 0.01996 91 3PY -0.53508 -0.36137 -0.39766 -0.07483 -0.21013 92 3PZ -0.14481 -0.22257 0.77002 0.08391 -0.31940 93 4XX -0.01201 0.13144 0.11851 0.01554 0.04763 94 4YY -0.01551 -0.04538 0.00693 -0.01622 0.04313 95 4ZZ 0.05480 -0.11547 -0.09949 -0.00012 -0.09925 96 4XY 0.01487 -0.19355 -0.04468 0.07463 0.01927 97 4XZ 0.04035 -0.09515 0.01819 0.07284 0.10772 98 4YZ -0.04999 0.01000 -0.02439 -0.02573 0.17143 99 11 H 1S 0.00621 -0.09010 0.21976 0.02422 -0.09375 100 2S -0.00398 -0.29013 0.31630 0.17683 -0.07004 101 12 H 1S 0.12047 -0.17564 -0.05156 -0.13736 -0.04315 102 2S 0.19146 -0.08866 -0.06616 0.02634 -0.05131 103 13 H 1S -0.00357 0.00905 0.40549 0.05236 0.02543 104 2S -0.02383 -0.11695 0.85549 0.21151 0.18925 105 14 H 1S 0.00501 0.00995 -0.40538 -0.05254 0.02463 106 2S 0.02586 -0.11519 -0.85577 -0.21196 0.18735 107 15 C 1S 0.00006 0.00766 0.00002 -0.00001 -0.00316 108 2S 0.00060 0.17917 0.00031 -0.00018 -0.02880 109 2PX 0.00011 0.04592 0.00001 -0.00014 0.07160 110 2PY 0.03989 -0.00010 0.03291 -0.23418 -0.00024 111 2PZ 0.00007 0.05059 0.00004 -0.00001 -0.02313 112 3S -0.00188 -0.44385 -0.00105 -0.00012 0.50123 113 3PX -0.00082 -0.17760 -0.00020 0.00006 0.02444 114 3PY 0.19384 -0.00037 0.25687 -0.60484 -0.00053 115 3PZ -0.00043 -0.33760 -0.00013 0.00006 -0.09584 116 4XX -0.00002 -0.05742 -0.00008 0.00003 -0.02678 117 4YY 0.00000 -0.02432 -0.00004 -0.00005 0.05928 118 4ZZ 0.00011 0.08102 0.00011 0.00000 -0.02422 119 4XY 0.36645 -0.00003 -0.01700 -0.15435 -0.00021 120 4XZ 0.00011 -0.08843 -0.00009 0.00005 -0.01460 121 4YZ 0.37780 0.00007 -0.08108 -0.04339 -0.00012 122 16 H 1S 0.00003 0.02539 0.00009 -0.00008 -0.00209 123 2S -0.00016 -0.03337 0.00010 0.00011 -0.10403 124 17 H 1S 0.00038 0.03964 0.00007 -0.00003 -0.01993 125 2S 0.00046 0.32783 0.00031 -0.00005 -0.03001 126 18 O 1S 0.01907 0.00226 0.00938 0.03448 0.01296 127 2S 0.36260 0.00362 0.24144 0.64240 0.20450 128 2PX 0.04691 -0.02231 0.14041 -0.00326 -0.00465 129 2PY 0.05018 0.02479 0.01940 0.18667 0.06125 130 2PZ -0.18100 -0.04502 -0.09978 0.10589 -0.01484 131 3S -0.93746 -0.00727 -0.68167 -1.69307 -0.60494 132 3PX -0.25977 0.02725 -0.47439 0.09531 0.05677 133 3PY -0.04356 -0.04787 0.00098 -0.72040 -0.26856 134 3PZ 0.62392 0.22421 0.31889 -0.26742 -0.00605 135 4XX 0.29068 -0.17057 -0.00589 0.05065 0.11598 136 4YY 0.08804 0.06873 0.05087 0.33554 0.05780 137 4ZZ -0.09889 0.10133 0.12791 0.08945 -0.01874 138 4XY -0.17956 -0.04199 -0.01665 0.08148 -0.02164 139 4XZ -0.06954 -0.07485 -0.07205 -0.12109 -0.02919 140 4YZ -0.21125 -0.12256 -0.03932 0.05670 0.03643 141 19 O 1S -0.01899 0.00228 -0.00939 -0.03453 0.01287 142 2S -0.36188 0.00409 -0.24181 -0.64314 0.20280 143 2PX -0.04694 -0.02197 -0.14040 0.00319 -0.00476 144 2PY 0.05021 -0.02479 0.01938 0.18686 -0.06080 145 2PZ 0.18075 -0.04542 0.09971 -0.10580 -0.01490 146 3S 0.93440 -0.00856 0.68290 1.69531 -0.60036 147 3PX 0.25839 0.02602 0.47436 -0.09492 0.05705 148 3PY -0.04327 0.04756 0.00078 -0.72110 0.26692 149 3PZ -0.62248 0.22536 -0.31842 0.26707 -0.00582 150 4XX -0.29017 -0.17053 0.00517 -0.05102 0.11575 151 4YY -0.08788 0.06876 -0.05080 -0.33585 0.05699 152 4ZZ 0.09890 0.10161 -0.12755 -0.08932 -0.01894 153 4XY -0.17959 0.04203 -0.01652 0.08141 0.02193 154 4XZ 0.06951 -0.07498 0.07184 0.12120 -0.02890 155 4YZ -0.21155 0.12267 -0.03886 0.05671 -0.03618 156 20 C 1S 0.00465 -0.01033 -0.00325 -0.01715 -0.00124 157 2S 0.14077 -0.11993 0.39079 0.05580 0.17310 158 2PX 0.03434 -0.07591 0.16169 0.05630 0.11812 159 2PY 0.04793 0.02061 0.07198 -0.06561 0.05170 160 2PZ -0.06108 0.00226 0.08912 -0.01925 0.05275 161 3S -0.50973 0.33615 -0.91646 -1.08313 -0.21233 162 3PX 0.40237 0.11572 0.06385 0.63760 -0.30674 163 3PY -0.78687 0.06301 -0.26700 1.32216 -0.17711 164 3PZ 0.31798 -0.00549 -0.44237 -0.39558 0.08981 165 4XX 0.00860 0.18005 -0.10676 -0.02472 -0.09392 166 4YY 0.00886 -0.04140 -0.00497 -0.00037 0.05771 167 4ZZ -0.03427 -0.13151 0.05355 -0.05558 -0.00984 168 4XY 0.02038 -0.11013 0.00343 -0.03199 0.06780 169 4XZ 0.02104 0.02001 -0.09549 -0.02856 -0.02365 170 4YZ -0.09292 -0.13743 -0.02097 0.03948 0.07240 171 21 H 1S 0.18190 -0.06725 -0.00630 -0.20990 0.06826 172 2S 0.37251 -0.07210 0.05469 -0.33005 0.11727 173 22 C 1S -0.00482 -0.01033 0.00324 0.01719 -0.00121 174 2S -0.14310 -0.11919 -0.39078 -0.05554 0.17269 175 2PX -0.03478 -0.07560 -0.16176 -0.05638 0.11792 176 2PY 0.04753 -0.02082 0.07199 -0.06551 -0.05178 177 2PZ 0.06063 0.00240 -0.08902 0.01910 0.05264 178 3S 0.51491 0.33490 0.91690 1.08198 -0.20879 179 3PX -0.40304 0.11570 -0.06343 -0.63712 -0.30856 180 3PY -0.78693 -0.06099 -0.26734 1.32212 0.18000 181 3PZ -0.31558 -0.00599 0.44193 0.39496 0.09130 182 4XX -0.00891 0.17979 0.10745 0.02489 -0.09397 183 4YY -0.00918 -0.04137 0.00491 0.00030 0.05770 184 4ZZ 0.03478 -0.13140 -0.05413 0.05558 -0.00957 185 4XY 0.02132 0.11013 0.00369 -0.03173 -0.06787 186 4XZ -0.02091 0.01991 0.09553 0.02861 -0.02353 187 4YZ -0.09288 0.13753 -0.02050 0.03984 -0.07234 188 23 H 1S -0.18206 -0.06704 0.00610 0.20980 0.06871 189 2S -0.37234 -0.07153 -0.05499 0.33005 0.11810 126 127 128 129 130 V V V V V Eigenvalues -- 1.62215 1.64710 1.66556 1.71395 1.73662 1 1 C 1S -0.01978 -0.07341 0.01092 -0.01496 0.00965 2 2S -0.21502 -0.81301 0.22481 -0.18654 -0.03160 3 2PX 0.00249 0.09392 -0.04106 0.00390 -0.00914 4 2PY -0.01426 -0.03863 -0.02701 -0.01747 0.07583 5 2PZ 0.03675 0.01988 -0.12617 0.06341 -0.10502 6 3S 0.13103 2.79768 1.16897 0.82744 -0.03572 7 3PX -0.38380 -0.61334 0.39004 -0.19059 0.13546 8 3PY 0.46019 0.37249 -0.91004 -0.34679 -0.53354 9 3PZ -0.09130 -0.09319 0.17194 -0.06455 -0.20634 10 4XX -0.03593 -0.01987 0.18945 0.11987 0.06926 11 4YY -0.03576 -0.05641 0.00965 -0.07104 -0.04293 12 4ZZ 0.05553 -0.00222 -0.18652 -0.01221 0.01369 13 4XY 0.08708 -0.15847 -0.20935 -0.05398 0.06438 14 4XZ -0.00736 0.05468 0.00580 0.11080 0.00266 15 4YZ 0.05971 -0.12556 -0.15232 0.10050 -0.08749 16 2 H 1S -0.08659 -0.45671 0.03343 0.04335 0.13193 17 2S -0.19474 -0.45667 0.28998 0.05909 0.29322 18 3 C 1S -0.02306 0.00452 0.03619 0.00609 0.00568 19 2S -0.34276 -0.03914 0.72546 0.03601 0.02181 20 2PX 0.04863 0.09223 -0.16374 0.00189 -0.00212 21 2PY -0.02601 0.05668 0.00828 -0.07184 0.03077 22 2PZ -0.00889 -0.03776 0.02388 -0.05386 -0.03523 23 3S 1.72445 -0.48394 -3.44528 -0.19541 -0.35834 24 3PX -0.54657 0.13574 1.59091 0.17892 0.18641 25 3PY -0.75235 -0.34169 1.45984 0.15519 -0.03345 26 3PZ 0.58045 -0.01584 -1.55855 -0.06574 -0.07306 27 4XX 0.01999 -0.01309 -0.19778 -0.14547 -0.16374 28 4YY 0.01047 0.01888 -0.00563 -0.05470 0.06501 29 4ZZ -0.04248 0.02084 0.17472 0.22407 0.11221 30 4XY -0.01163 0.18553 0.00959 -0.08085 0.03100 31 4XZ 0.03322 -0.08819 -0.11123 0.02186 0.00224 32 4YZ -0.02444 0.00199 0.09543 -0.03729 -0.02943 33 4 C 1S 0.02306 0.00450 -0.03619 0.00615 0.00565 34 2S 0.34293 -0.03962 -0.72547 0.03706 0.02149 35 2PX -0.04884 0.09235 0.16373 0.00178 -0.00213 36 2PY -0.02593 -0.05677 0.00843 0.07182 -0.03076 37 2PZ 0.00898 -0.03776 -0.02392 -0.05390 -0.03520 38 3S -1.72385 -0.48166 3.44571 -0.20133 -0.35625 39 3PX 0.54664 0.13375 -1.59097 0.18154 0.18545 40 3PY -0.75310 0.34230 1.45970 -0.15753 0.03458 41 3PZ -0.58018 -0.01427 1.55770 -0.06819 -0.07212 42 4XX -0.02017 -0.01271 0.19782 -0.14557 -0.16375 43 4YY -0.01043 0.01887 0.00552 -0.05472 0.06508 44 4ZZ 0.04259 0.02055 -0.17460 0.22408 0.11220 45 4XY -0.01133 -0.18568 0.00984 0.08087 -0.03103 46 4XZ -0.03308 -0.08800 0.11137 0.02156 0.00239 47 4YZ -0.02436 -0.00192 0.09545 0.03733 0.02946 48 5 C 1S 0.01984 -0.07337 -0.01085 -0.01495 0.00962 49 2S 0.21561 -0.81271 -0.22425 -0.18640 -0.03187 50 2PX -0.00256 0.09387 0.04102 0.00398 -0.00921 51 2PY -0.01429 0.03857 -0.02709 0.01744 -0.07574 52 2PZ -0.03679 0.02014 0.12618 0.06311 -0.10472 53 3S -0.13303 2.79565 -1.17090 0.82841 -0.03418 54 3PX 0.38380 -0.61307 -0.38931 -0.18953 0.13498 55 3PY 0.46049 -0.37271 -0.90865 0.34837 0.53285 56 3PZ 0.09141 -0.09220 -0.17102 -0.06526 -0.20595 57 4XX 0.03601 -0.02018 -0.18941 0.11998 0.06919 58 4YY 0.03581 -0.05609 -0.00971 -0.07116 -0.04288 59 4ZZ -0.05558 -0.00212 0.18669 -0.01227 0.01373 60 4XY 0.08702 0.15815 -0.20946 0.05442 -0.06452 61 4XZ 0.00736 0.05473 -0.00563 0.11071 0.00281 62 4YZ 0.05966 0.12539 -0.15250 -0.10053 0.08768 63 6 H 1S 0.08693 -0.45659 -0.03281 0.04359 0.13164 64 2S 0.19509 -0.45667 -0.28916 0.05963 0.29275 65 7 C 1S 0.00194 0.02243 0.00225 0.01669 -0.01013 66 2S -0.04983 0.26827 0.11616 0.24035 -0.04989 67 2PX 0.03513 -0.02778 -0.07518 -0.02942 0.01332 68 2PY 0.00394 -0.00153 -0.00452 0.03032 -0.09480 69 2PZ -0.01552 0.03272 -0.04326 -0.09015 -0.03449 70 3S 0.29631 -1.17460 -0.75825 -0.62036 0.38907 71 3PX -0.03402 -0.01706 0.24327 0.10251 -0.08540 72 3PY -0.22976 -0.42499 0.34478 -0.05417 0.34488 73 3PZ 0.16513 0.24914 0.26212 0.33217 0.01817 74 4XX 0.00783 -0.00834 0.03032 -0.00517 0.11751 75 4YY 0.00456 0.02568 -0.01708 0.19383 -0.08439 76 4ZZ 0.00147 -0.02453 -0.02655 -0.18181 -0.06140 77 4XY -0.01820 0.02630 -0.01201 -0.01332 0.06974 78 4XZ 0.01674 -0.14765 -0.08418 0.06271 0.01893 79 4YZ -0.03919 0.09209 0.07749 0.00654 -0.30286 80 8 H 1S 0.04423 0.09137 0.09008 0.06158 0.01366 81 2S -0.16667 0.09727 -0.00496 0.08204 -0.19687 82 9 H 1S -0.02304 0.17167 -0.00093 0.03634 0.01083 83 2S 0.00956 0.10328 -0.15699 -0.05222 -0.05702 84 10 C 1S -0.00196 0.02255 -0.00225 0.01654 -0.00994 85 2S 0.04946 0.26981 -0.11597 0.23870 -0.04769 86 2PX -0.03510 -0.02770 0.07515 -0.02946 0.01330 87 2PY 0.00393 0.00146 -0.00444 -0.03026 0.09469 88 2PZ 0.01556 0.03266 0.04305 -0.09002 -0.03463 89 3S -0.29528 -1.17982 0.75833 -0.61500 0.38115 90 3PX 0.03406 -0.01788 -0.24354 0.10245 -0.08544 91 3PY -0.23007 0.42381 0.34416 0.05512 -0.34631 92 3PZ -0.16517 0.24888 -0.26180 0.33173 0.01904 93 4XX -0.00785 -0.00836 -0.03028 -0.00510 0.11757 94 4YY -0.00465 0.02561 0.01724 0.19387 -0.08425 95 4ZZ -0.00137 -0.02432 0.02637 -0.18202 -0.06149 96 4XY -0.01826 -0.02648 -0.01174 0.01327 -0.06974 97 4XZ -0.01675 -0.14762 0.08448 0.06277 0.01875 98 4YZ -0.03932 -0.09223 0.07777 -0.00659 0.30273 99 11 H 1S -0.04424 0.09154 -0.09009 0.06107 0.01423 100 2S 0.16633 0.09762 0.00466 0.08162 -0.19625 101 12 H 1S 0.02282 0.17219 0.00093 0.03585 0.01147 102 2S -0.00964 0.10385 0.15680 -0.05257 -0.05657 103 13 H 1S 0.11206 -0.04567 -0.30906 -0.03849 -0.03740 104 2S 0.20553 0.07521 -0.65258 -0.06230 -0.00579 105 14 H 1S -0.11201 -0.04534 0.30893 -0.03900 -0.03713 106 2S -0.20571 0.07600 0.65238 -0.06335 -0.00531 107 15 C 1S 0.00001 -0.02565 -0.00002 -0.07578 0.01224 108 2S 0.00014 -0.23254 -0.00035 -0.99566 0.30279 109 2PX -0.00003 -0.01254 0.00003 0.05598 0.03409 110 2PY 0.10935 0.00011 -0.08021 0.00007 -0.00007 111 2PZ 0.00004 -0.06878 0.00003 -0.13304 -0.05223 112 3S -0.00062 1.06451 0.00128 4.34272 -0.74430 113 3PX -0.00001 0.16561 0.00014 0.85223 -0.21757 114 3PY 0.36070 0.00026 -0.08257 0.00006 -0.00016 115 3PZ 0.00002 0.10656 -0.00054 -0.55417 0.41956 116 4XX 0.00003 0.05727 -0.00003 -0.04205 -0.09739 117 4YY -0.00002 -0.01122 0.00004 0.24215 0.07786 118 4ZZ -0.00002 -0.01865 -0.00001 -0.15293 0.01760 119 4XY -0.07860 -0.00002 -0.00009 0.00008 -0.00012 120 4XZ -0.00007 0.08135 -0.00011 -0.02223 0.26628 121 4YZ -0.16081 -0.00009 -0.00608 0.00008 -0.00002 122 16 H 1S 0.00006 -0.14598 -0.00010 -0.32521 0.03962 123 2S 0.00008 -0.04832 -0.00021 -0.32445 0.09980 124 17 H 1S 0.00003 -0.12460 -0.00004 -0.26351 -0.06746 125 2S 0.00016 -0.22683 0.00007 -0.47687 0.03028 126 18 O 1S -0.00260 -0.01749 0.03102 0.04466 -0.03609 127 2S 0.03204 -0.18442 0.57593 0.67904 -0.43185 128 2PX 0.06637 -0.05626 0.04710 -0.06350 -0.02748 129 2PY 0.01391 0.05185 0.07991 0.17574 0.06812 130 2PZ -0.09559 0.09983 -0.02743 0.04716 0.05970 131 3S 0.08134 0.78715 -1.69511 -2.14492 1.55689 132 3PX -0.38623 0.51698 -0.32506 0.62467 0.33157 133 3PY 0.15609 -0.15905 -0.31340 -1.11622 0.14493 134 3PZ 0.23770 -0.47637 0.19223 -0.52731 -0.34503 135 4XX 0.27105 -0.01309 0.22689 0.13734 -0.08185 136 4YY -0.13599 -0.14480 0.18174 0.24117 -0.28767 137 4ZZ -0.13568 0.01272 -0.01012 0.09968 0.06594 138 4XY 0.16052 0.04308 0.09763 -0.06634 -0.11544 139 4XZ -0.01966 0.10971 -0.11644 -0.13328 0.21297 140 4YZ 0.30921 0.08039 0.12032 0.09469 0.02069 141 19 O 1S 0.00262 -0.01749 -0.03096 0.04469 -0.03611 142 2S -0.03198 -0.18449 -0.57520 0.67939 -0.43201 143 2PX -0.06635 -0.05635 -0.04715 -0.06350 -0.02744 144 2PY 0.01394 -0.05188 0.07983 -0.17567 -0.06821 145 2PZ 0.09548 0.09991 0.02733 0.04706 0.05974 146 3S -0.08180 0.78730 1.69246 -2.14671 1.55786 147 3PX 0.38573 0.51761 0.32508 0.62429 0.33158 148 3PY 0.15598 0.15944 -0.31269 1.11650 -0.14502 149 3PZ -0.23715 -0.47669 -0.19202 -0.52690 -0.34503 150 4XX -0.27106 -0.01343 -0.22684 0.13750 -0.08192 151 4YY 0.13602 -0.14445 -0.18137 0.24139 -0.28790 152 4ZZ 0.13573 0.01268 0.01023 0.09956 0.06607 153 4XY 0.16050 -0.04302 0.09767 0.06629 0.11555 154 4XZ 0.01968 0.10979 0.11626 -0.13311 0.21277 155 4YZ 0.30929 -0.08004 0.12032 -0.09474 -0.02071 156 20 C 1S 0.02650 0.04661 -0.01466 0.02808 0.02162 157 2S 0.35869 0.64636 -0.17575 0.15772 0.17280 158 2PX 0.14601 0.03057 -0.05274 -0.05893 0.04162 159 2PY 0.07291 0.05878 0.00338 0.09887 -0.02472 160 2PZ 0.02773 -0.00616 0.03673 0.02490 0.04227 161 3S -0.94459 -2.05686 -0.15678 -0.90784 -1.03013 162 3PX -0.59080 -0.02804 1.12644 -0.00466 0.23612 163 3PY -0.77686 -0.82638 0.12080 -0.67710 -0.44376 164 3PZ 0.48692 -0.37405 -0.77532 0.03061 -0.13440 165 4XX 0.27110 -0.14327 0.05646 0.03473 0.08808 166 4YY 0.01445 0.00570 -0.01001 0.00635 -0.03614 167 4ZZ -0.24908 0.16641 -0.10349 0.02050 0.00441 168 4XY 0.06861 -0.17247 0.07608 0.14733 0.24669 169 4XZ 0.08160 0.06176 0.02150 0.11791 0.18810 170 4YZ -0.14413 -0.20189 0.05645 0.00373 0.09970 171 21 H 1S 0.35635 0.15070 -0.12934 0.21293 0.23244 172 2S 0.55044 0.35666 -0.30236 0.27200 0.18360 173 22 C 1S -0.02653 0.04658 0.01463 0.02808 0.02161 174 2S -0.35920 0.64613 0.17517 0.15770 0.17253 175 2PX -0.14610 0.03048 0.05257 -0.05897 0.04153 176 2PY 0.07293 -0.05860 0.00345 -0.09882 0.02458 177 2PZ -0.02771 -0.00624 -0.03674 0.02507 0.04208 178 3S 0.94611 -2.05607 0.15872 -0.90893 -1.02866 179 3PX 0.59079 -0.02745 -1.12632 -0.00281 0.23535 180 3PY -0.77737 0.82539 0.11986 0.67591 0.44535 181 3PZ -0.48674 -0.37349 0.77552 0.02877 -0.13289 182 4XX -0.27098 -0.14351 -0.05632 0.03486 0.08796 183 4YY -0.01443 0.00575 0.00997 0.00629 -0.03621 184 4ZZ 0.24892 0.16658 0.10344 0.02031 0.00468 185 4XY 0.06862 0.17269 0.07598 -0.14722 -0.24686 186 4XZ -0.08171 0.06167 -0.02146 0.11785 0.18819 187 4YZ -0.14440 0.20178 0.05640 -0.00375 -0.09973 188 23 H 1S -0.35638 0.15051 0.12917 0.21259 0.23260 189 2S -0.55075 0.35650 0.30195 0.27104 0.18450 131 132 133 134 135 V V V V V Eigenvalues -- 1.77198 1.77558 1.79563 1.85595 1.86277 1 1 C 1S -0.00303 0.01194 -0.00706 0.00103 -0.01126 2 2S -0.00499 0.15208 -0.42513 -0.02458 0.04428 3 2PX -0.04200 0.04707 0.12669 0.06860 -0.05410 4 2PY -0.10155 -0.13673 0.11942 -0.04503 -0.03195 5 2PZ 0.13804 -0.04308 -0.17085 -0.01598 -0.00607 6 3S 0.44144 -0.50786 0.97025 0.03572 0.58575 7 3PX -0.53587 -0.32940 -0.12773 -0.12130 0.67022 8 3PY 0.43114 0.97415 -0.88829 -0.06235 -0.75234 9 3PZ 0.70828 0.00854 0.40175 -0.11133 -0.06979 10 4XX 0.00527 0.04049 -0.03536 0.09820 -0.00451 11 4YY -0.01339 -0.08748 0.01307 -0.07421 -0.13201 12 4ZZ 0.06619 0.07136 0.05413 0.03069 0.12876 13 4XY 0.07488 0.18399 -0.00308 0.13388 -0.32542 14 4XZ 0.17209 0.00013 -0.05049 0.06246 0.27237 15 4YZ -0.08117 -0.14438 -0.20908 -0.00654 0.15723 16 2 H 1S -0.12569 -0.06670 0.08958 0.07362 0.18693 17 2S -0.24520 -0.37946 0.20611 0.02465 0.22349 18 3 C 1S -0.01894 -0.00032 0.00094 0.00833 0.01258 19 2S -0.22526 -0.01668 -0.06776 0.00606 -0.08436 20 2PX -0.02577 -0.08596 0.03185 -0.02281 0.06462 21 2PY 0.00202 0.13924 0.02654 0.02030 0.08710 22 2PZ 0.01801 0.13896 -0.04260 0.05002 -0.07154 23 3S 1.53767 0.23503 -0.06312 -0.12965 -1.12736 24 3PX -0.78513 -0.30809 0.26311 0.04399 0.37646 25 3PY -0.35413 -0.45067 0.22622 -0.08795 0.41829 26 3PZ 0.70399 0.30469 -0.31807 -0.02228 -0.51175 27 4XX -0.01319 0.06677 -0.10102 -0.01213 -0.01222 28 4YY 0.01518 0.10885 0.15955 0.05162 -0.12306 29 4ZZ 0.04748 -0.18459 -0.06247 -0.00691 0.09928 30 4XY 0.03194 0.03047 0.07801 0.01163 0.03823 31 4XZ 0.11753 0.24904 -0.06137 0.18947 -0.02517 32 4YZ 0.00786 0.12344 -0.13562 0.01596 -0.00540 33 4 C 1S 0.01895 -0.00051 0.00093 0.00841 -0.01254 34 2S 0.22524 -0.01891 -0.06794 0.00558 0.08394 35 2PX 0.02495 -0.08617 0.03178 -0.02241 -0.06465 36 2PY 0.00054 -0.13915 -0.02666 -0.02087 0.08694 37 2PZ -0.01673 0.13920 -0.04255 0.04959 0.07175 38 3S -1.53631 0.25031 -0.06282 -0.13770 1.12722 39 3PX 0.78318 -0.31579 0.26265 0.04676 -0.37616 40 3PY -0.35051 0.45455 -0.22706 0.08476 0.41873 41 3PZ -0.70200 0.31140 -0.31791 -0.02617 0.51134 42 4XX 0.01358 0.06672 -0.10105 -0.01222 0.01180 43 4YY -0.01360 0.10894 0.15956 0.05081 0.12374 44 4ZZ -0.04956 -0.18414 -0.06238 -0.00626 -0.09942 45 4XY 0.03130 -0.03064 -0.07814 -0.01182 0.03816 46 4XZ -0.11539 0.25020 -0.06113 0.18934 0.02611 47 4YZ 0.00703 -0.12361 0.13552 -0.01594 -0.00562 48 5 C 1S 0.00313 0.01191 -0.00707 0.00094 0.01128 49 2S 0.00529 0.15183 -0.42520 -0.02446 -0.04479 50 2PX 0.04267 0.04673 0.12662 0.06825 0.05462 51 2PY -0.10069 0.13768 -0.11927 0.04522 -0.03173 52 2PZ -0.13898 -0.04177 -0.17066 -0.01605 0.00584 53 3S -0.44338 -0.50358 0.97254 0.04074 -0.58545 54 3PX 0.53273 -0.33469 -0.12822 -0.11700 -0.67130 55 3PY 0.42412 -0.97848 0.88881 0.06778 -0.75134 56 3PZ -0.70736 0.01543 0.40315 -0.11141 0.06964 57 4XX -0.00508 0.04050 -0.03537 0.09814 0.00515 58 4YY 0.01249 -0.08751 0.01308 -0.07503 0.13161 59 4ZZ -0.06518 0.07192 0.05429 0.03155 -0.12860 60 4XY 0.07318 -0.18483 0.00334 -0.13172 -0.32647 61 4XZ -0.17215 0.00173 -0.04974 0.06437 -0.27219 62 4YZ -0.07900 0.14520 0.20916 0.00556 0.15716 63 6 H 1S 0.12526 -0.06794 0.08950 0.07483 -0.18622 64 2S 0.24229 -0.38195 0.20596 0.02618 -0.22325 65 7 C 1S 0.11808 -0.00371 0.01101 -0.00617 -0.01906 66 2S 1.49067 -0.01134 0.23195 -0.11583 0.01476 67 2PX -0.01681 -0.04637 -0.03213 -0.01899 0.12896 68 2PY 0.06012 -0.07641 -0.22631 -0.02131 -0.02928 69 2PZ -0.13092 0.07980 0.07406 0.02137 -0.02312 70 3S -5.13848 0.22186 -0.74754 0.29762 -0.00160 71 3PX -0.06176 0.30865 -0.03760 0.04306 -1.40605 72 3PY 0.89274 -0.05832 0.26969 0.11024 0.15650 73 3PZ 0.62806 -0.20692 0.26377 -0.00239 -0.06358 74 4XX 0.01234 -0.02521 0.12884 0.03869 0.20140 75 4YY -0.03174 -0.21921 -0.19423 -0.02392 0.05262 76 4ZZ 0.06173 0.25566 0.05567 -0.01170 -0.27054 77 4XY 0.04847 0.08590 0.08533 0.00091 0.21805 78 4XZ -0.13914 -0.16212 0.01455 0.00416 0.08135 79 4YZ 0.12203 0.19788 -0.33781 -0.00119 -0.09024 80 8 H 1S 0.37844 0.00083 0.03875 -0.01248 -0.33199 81 2S 0.27047 0.16190 -0.00773 -0.11678 -0.38847 82 9 H 1S 0.42886 -0.09268 0.02904 -0.04469 0.13411 83 2S 0.24865 -0.03549 -0.00020 -0.04993 0.33663 84 10 C 1S -0.11810 -0.00259 0.01122 -0.00626 0.01904 85 2S -1.49032 0.00278 0.23483 -0.11536 -0.01556 86 2PX 0.01621 -0.04663 -0.03207 -0.01819 -0.12908 87 2PY 0.06160 0.07587 0.22624 0.02146 -0.02909 88 2PZ 0.13188 0.07853 0.07372 0.02122 0.02333 89 3S 5.13897 0.17323 -0.75781 0.29578 0.00313 90 3PX 0.06432 0.30880 -0.03939 0.03393 1.40655 91 3PY 0.89215 0.04978 -0.27131 -0.11140 0.15576 92 3PZ -0.62969 -0.20088 0.26515 -0.00235 0.06338 93 4XX -0.01204 -0.02521 0.12911 0.04003 -0.20129 94 4YY 0.02893 -0.21964 -0.19406 -0.02360 -0.05254 95 4ZZ -0.05919 0.25649 0.05526 -0.01345 0.27035 96 4XY 0.04751 -0.08640 -0.08570 -0.00235 0.21765 97 4XZ 0.13727 -0.16334 0.01413 0.00465 -0.08129 98 4YZ 0.12114 -0.19882 0.33770 0.00174 -0.08960 99 11 H 1S -0.37842 0.00449 0.03912 -0.01459 0.33220 100 2S -0.26922 0.16469 -0.00775 -0.11913 0.38778 101 12 H 1S -0.42954 -0.08871 0.03011 -0.04373 -0.13430 102 2S -0.24906 -0.03340 0.00068 -0.04769 -0.33701 103 13 H 1S 0.14660 0.32782 -0.20664 0.11339 -0.13446 104 2S 0.26801 0.16931 -0.14686 -0.01047 -0.19477 105 14 H 1S -0.14404 0.32928 -0.20666 0.11241 0.13502 106 2S -0.26680 0.17196 -0.14691 -0.01195 0.19451 107 15 C 1S -0.00004 -0.01185 -0.03094 -0.03424 -0.00014 108 2S -0.00065 -0.20680 -0.51163 -0.29579 -0.00150 109 2PX 0.00013 0.04251 -0.08904 -0.06977 -0.00032 110 2PY 0.06194 -0.00029 -0.00006 -0.00013 0.00936 111 2PZ -0.00029 -0.07752 -0.00979 0.01340 0.00000 112 3S 0.00411 1.20714 1.46560 0.97284 0.00473 113 3PX 0.00079 0.20279 0.45029 0.55875 0.00228 114 3PY 0.12072 -0.00053 -0.00013 -0.00054 0.14115 115 3PZ -0.00016 -0.09075 -0.41753 -0.10214 -0.00072 116 4XX -0.00036 -0.10008 0.13422 0.30850 0.00122 117 4YY 0.00099 0.25602 0.00791 -0.48724 -0.00160 118 4ZZ -0.00057 -0.13655 -0.13195 0.21368 0.00053 119 4XY 0.12999 -0.00061 -0.00010 0.00013 -0.02212 120 4XZ 0.00053 0.09897 -0.14010 -0.23982 -0.00093 121 4YZ 0.06592 -0.00026 0.00002 0.00031 -0.14531 122 16 H 1S -0.00026 -0.06850 -0.16045 -0.14481 -0.00068 123 2S -0.00023 -0.09166 -0.06162 0.11170 0.00031 124 17 H 1S -0.00014 -0.02349 0.00169 -0.27275 -0.00084 125 2S -0.00052 -0.17689 -0.04616 -0.02713 -0.00023 126 18 O 1S -0.01138 0.01527 0.02397 0.00763 -0.01040 127 2S -0.05734 0.29399 0.31579 0.21932 -0.09140 128 2PX 0.02122 0.02629 -0.01664 0.03395 -0.01608 129 2PY 0.06176 0.07277 -0.03765 0.05277 0.05487 130 2PZ 0.04498 0.01472 -0.01064 0.00983 0.01672 131 3S 0.55187 -0.83342 -1.14222 -0.54895 0.25637 132 3PX 0.03754 0.16335 0.01079 -0.12592 -0.01818 133 3PY 0.05797 -0.45364 -0.22547 -0.18838 -0.06360 134 3PZ -0.02435 -0.23864 0.04044 -0.00237 -0.05338 135 4XX -0.00248 0.03847 0.05493 -0.01863 0.03678 136 4YY -0.12576 0.05547 0.19935 0.09933 -0.24137 137 4ZZ 0.04542 0.09595 -0.06052 0.05697 0.11885 138 4XY -0.05106 -0.08150 0.12195 0.04932 -0.11634 139 4XZ -0.16339 -0.08830 -0.17017 0.11497 0.00252 140 4YZ 0.00601 0.06736 0.06618 -0.11046 0.01091 141 19 O 1S 0.01145 0.01516 0.02394 0.00755 0.01051 142 2S 0.05932 0.29322 0.31552 0.21861 0.09353 143 2PX -0.02096 0.02646 -0.01667 0.03393 0.01630 144 2PY 0.06120 -0.07331 0.03754 -0.05318 0.05454 145 2PZ -0.04480 0.01516 -0.01052 0.00984 -0.01673 146 3S -0.55691 -0.82748 -1.14098 -0.54690 -0.26243 147 3PX -0.03617 0.16388 0.01088 -0.12619 0.01733 148 3PY 0.06115 0.45297 0.22538 0.18883 -0.06177 149 3PZ 0.02222 -0.23894 0.04040 -0.00253 0.05350 150 4XX 0.00284 0.03836 0.05495 -0.01825 -0.03674 151 4YY 0.12594 0.05430 0.19890 0.09748 0.24236 152 4ZZ -0.04480 0.09632 -0.06037 0.05779 -0.11852 153 4XY -0.05048 0.08199 -0.12175 -0.04840 -0.11686 154 4XZ 0.16289 -0.08975 -0.17048 0.11490 -0.00206 155 4YZ 0.00539 -0.06740 -0.06614 0.11021 0.01156 156 20 C 1S -0.00487 -0.00187 0.00638 0.02051 0.00862 157 2S -0.13329 -0.01337 0.01669 0.32835 0.12284 158 2PX -0.01773 0.07192 -0.04334 -0.14785 0.01782 159 2PY 0.08956 0.11879 -0.01716 0.02237 0.07424 160 2PZ -0.10332 -0.03853 -0.01536 0.21269 0.02898 161 3S 0.92548 -0.35164 0.17397 -0.36308 -0.78527 162 3PX -0.54718 -0.10011 -0.08572 0.06696 -0.07544 163 3PY -0.92172 -0.54802 0.25510 -0.00680 0.73898 164 3PZ 0.88573 0.25757 -0.09731 -0.16329 -0.28375 165 4XX -0.04251 0.03735 -0.01656 -0.08421 0.03685 166 4YY -0.01331 0.00458 0.04326 0.12595 -0.02952 167 4ZZ 0.11305 -0.05446 -0.04238 -0.05204 -0.00712 168 4XY 0.12284 0.14118 -0.05399 -0.21014 0.07005 169 4XZ 0.08483 0.05949 -0.15359 0.25032 -0.04654 170 4YZ -0.00259 -0.05335 -0.00517 0.28347 -0.06099 171 21 H 1S 0.12001 0.07950 -0.09237 0.28936 -0.12934 172 2S 0.55220 0.34729 -0.09625 -0.10357 -0.16272 173 22 C 1S 0.00488 -0.00192 0.00640 0.02058 -0.00847 174 2S 0.13337 -0.01469 0.01671 0.32920 -0.12076 175 2PX 0.01828 0.07179 -0.04338 -0.14766 -0.01891 176 2PY 0.08861 -0.11960 0.01695 -0.02303 0.07405 177 2PZ 0.10295 -0.03956 -0.01549 0.21283 -0.02753 178 3S -0.92936 -0.34216 0.17421 -0.36886 0.78336 179 3PX 0.54671 -0.10589 -0.08660 0.06618 0.07563 180 3PY -0.91685 0.55708 -0.25455 0.00173 0.73868 181 3PZ -0.88376 0.26675 -0.09638 -0.16504 0.28263 182 4XX 0.04274 0.03691 -0.01653 -0.08392 -0.03738 183 4YY 0.01335 0.00444 0.04323 0.12571 0.03061 184 4ZZ -0.11339 -0.05335 -0.04221 -0.05212 0.00648 185 4XY 0.12153 -0.14223 0.05369 0.20946 0.07147 186 4XZ -0.08417 0.06031 -0.15339 0.24997 0.04809 187 4YZ -0.00214 0.05344 0.00522 -0.28297 -0.06303 188 23 H 1S -0.11934 0.08077 -0.09228 0.28849 0.13129 189 2S -0.54902 0.35275 -0.09556 -0.10451 0.16182 136 137 138 139 140 V V V V V Eigenvalues -- 1.89939 1.91560 1.93144 1.96922 1.98778 1 1 C 1S 0.00017 0.00314 -0.01050 -0.00562 0.03542 2 2S -0.01953 -0.10895 -0.11908 0.33970 0.56082 3 2PX 0.01196 -0.05757 -0.01338 0.13475 -0.06328 4 2PY 0.10220 -0.00109 0.03241 -0.18454 -0.13432 5 2PZ -0.05640 0.00266 -0.00402 -0.04166 0.02423 6 3S -0.18073 -0.15332 0.64950 -0.25259 -1.77412 7 3PX -0.03572 -0.25287 0.14130 -0.29469 0.09172 8 3PY -0.15182 0.31707 -0.17479 0.15575 -0.17407 9 3PZ 0.11431 0.23706 -0.01253 -0.08320 -0.02650 10 4XX -0.07336 -0.08269 -0.05854 0.12511 0.23724 11 4YY 0.22337 -0.03054 0.06655 0.02539 -0.40903 12 4ZZ -0.14885 0.06151 -0.00519 -0.09023 0.10467 13 4XY 0.09190 0.03218 -0.05145 0.31155 0.17983 14 4XZ -0.11946 -0.26596 0.06477 0.09462 -0.15605 15 4YZ 0.03457 -0.00905 -0.02346 0.04451 0.08842 16 2 H 1S -0.10107 0.00399 -0.08111 0.04609 0.57715 17 2S 0.12160 -0.14061 0.02713 -0.02827 0.09843 18 3 C 1S -0.00153 -0.01459 0.00239 0.00231 -0.00123 19 2S 0.01400 -0.36596 0.05342 -0.04975 -0.00581 20 2PX 0.00623 0.04302 -0.01600 -0.00546 0.03590 21 2PY 0.02532 0.10243 0.05245 0.13431 -0.20611 22 2PZ 0.01286 0.00701 0.01630 -0.01093 -0.03678 23 3S -0.05721 0.68120 -0.42401 0.14396 0.10201 24 3PX 0.03508 -0.28031 0.24779 0.11566 -0.43430 25 3PY 0.16794 -0.08309 -0.00886 -0.14620 0.40514 26 3PZ -0.18266 0.24017 -0.28578 -0.04770 0.43452 27 4XX 0.06203 -0.19768 0.02013 -0.20952 -0.08880 28 4YY 0.01647 0.22107 -0.01390 0.22217 0.04979 29 4ZZ -0.08051 -0.11792 -0.00543 -0.00138 0.01100 30 4XY 0.03972 -0.07869 0.02575 0.23775 -0.10743 31 4XZ -0.06142 -0.15675 -0.02278 0.11687 0.11540 32 4YZ -0.02439 0.18253 -0.02854 -0.23728 0.17019 33 4 C 1S 0.00155 -0.01459 -0.00239 0.00232 0.00122 34 2S -0.01378 -0.36626 -0.05364 -0.04988 0.00576 35 2PX -0.00628 0.04312 0.01604 -0.00540 -0.03588 36 2PY 0.02534 -0.10240 0.05240 -0.13447 -0.20598 37 2PZ -0.01286 0.00696 -0.01631 -0.01091 0.03692 38 3S 0.05660 0.68149 0.42429 0.14365 -0.10191 39 3PX -0.03488 -0.28068 -0.24792 0.11602 0.43411 40 3PY 0.16805 0.08325 -0.00872 0.14649 0.40488 41 3PZ 0.18244 0.24041 0.28589 -0.04814 -0.43467 42 4XX -0.06196 -0.19771 -0.02027 -0.20940 0.08904 43 4YY -0.01653 0.22084 0.01404 0.22226 -0.04993 44 4ZZ 0.08058 -0.11768 0.00538 -0.00157 -0.01108 45 4XY 0.03973 0.07870 0.02585 -0.23781 -0.10732 46 4XZ 0.06163 -0.15669 0.02272 0.11684 -0.11545 47 4YZ -0.02423 -0.18268 -0.02873 0.23730 0.17003 48 5 C 1S -0.00014 0.00316 0.01050 -0.00565 -0.03543 49 2S 0.01991 -0.10860 0.11881 0.33921 -0.56113 50 2PX -0.01193 -0.05764 0.01336 0.13481 0.06315 51 2PY 0.10225 0.00121 0.03239 0.18437 -0.13444 52 2PZ 0.05637 0.00265 0.00398 -0.04174 -0.02410 53 3S 0.17990 -0.15457 -0.64915 -0.25137 1.77486 54 3PX 0.03624 -0.25199 -0.14151 -0.29458 -0.09166 55 3PY -0.15146 -0.31679 -0.17481 -0.15554 -0.17415 56 3PZ -0.11463 0.23694 0.01284 -0.08351 0.02668 57 4XX 0.07347 -0.08268 0.05850 0.12501 -0.23743 58 4YY -0.22334 -0.03094 -0.06666 0.02566 0.40907 59 4ZZ 0.14878 0.06186 0.00534 -0.09037 -0.10460 60 4XY 0.09180 -0.03197 -0.05147 -0.31141 0.18014 61 4XZ 0.11956 -0.26572 -0.06492 0.09481 0.15597 62 4YZ 0.03472 0.00898 -0.02342 -0.04466 0.08825 63 6 H 1S 0.10126 0.00447 0.08115 0.04577 -0.57732 64 2S -0.12132 -0.14054 -0.02719 -0.02821 -0.09854 65 7 C 1S -0.02083 0.03148 0.00472 -0.00044 0.00259 66 2S -0.29303 -0.10089 0.04826 -0.16092 0.10630 67 2PX -0.02448 0.01048 0.00479 0.02053 -0.04359 68 2PY 0.02589 0.10301 0.03466 0.12192 -0.10417 69 2PZ 0.03284 0.01251 0.02321 -0.03682 -0.05666 70 3S 0.86146 -0.34579 -0.32426 0.25241 -0.10769 71 3PX 0.33630 0.15136 -0.21981 0.19598 0.55191 72 3PY -0.30567 -0.31207 -0.06190 -0.10254 0.68731 73 3PZ -0.10461 0.00119 -0.05975 0.07232 0.21188 74 4XX -0.08358 -0.30419 0.02480 -0.01116 0.02461 75 4YY 0.00049 0.35040 -0.01834 0.22527 0.02530 76 4ZZ 0.09738 -0.04366 -0.00727 -0.20776 -0.07990 77 4XY -0.12236 0.19958 0.05708 0.15813 -0.02260 78 4XZ 0.04181 -0.19937 -0.03668 0.09144 0.13157 79 4YZ 0.07735 -0.03603 0.05689 0.09564 -0.27427 80 8 H 1S 0.01162 0.30420 -0.06243 0.11362 0.14891 81 2S 0.06432 0.01659 0.08142 -0.02467 -0.00916 82 9 H 1S -0.13511 0.18464 0.06173 -0.12262 -0.11616 83 2S -0.09581 -0.03655 0.10375 -0.07535 -0.29577 84 10 C 1S 0.02081 0.03146 -0.00469 -0.00048 -0.00256 85 2S 0.29278 -0.10098 -0.04832 -0.16131 -0.10587 86 2PX 0.02449 0.01066 -0.00480 0.02061 0.04346 87 2PY 0.02588 -0.10293 0.03459 -0.12198 -0.10406 88 2PZ -0.03285 0.01258 -0.02318 -0.03672 0.05663 89 3S -0.86044 -0.34518 0.32377 0.25367 0.10683 90 3PX -0.33642 0.14960 0.21983 0.19559 -0.55171 91 3PY -0.30604 0.31163 -0.06160 0.10313 0.68729 92 3PZ 0.10460 0.00044 0.05976 0.07185 -0.21175 93 4XX 0.08366 -0.30400 -0.02501 -0.01110 -0.02485 94 4YY -0.00050 0.35045 0.01861 0.22523 -0.02547 95 4ZZ -0.09744 -0.04391 0.00721 -0.20776 0.08029 96 4XY -0.12225 -0.20013 0.05702 -0.15804 -0.02259 97 4XZ -0.04159 -0.19917 0.03650 0.09156 -0.13180 98 4YZ 0.07733 0.03609 0.05699 -0.09596 -0.27429 99 11 H 1S -0.01178 0.30374 0.06262 0.11344 -0.14882 100 2S -0.06449 0.01615 -0.08142 -0.02474 0.00931 101 12 H 1S 0.13496 0.18483 -0.06153 -0.12269 0.11638 102 2S 0.09577 -0.03613 -0.10372 -0.07512 0.29558 103 13 H 1S -0.09829 0.11282 -0.06511 -0.16170 0.22800 104 2S -0.05240 0.01460 -0.06609 0.00828 0.03968 105 14 H 1S 0.09832 0.11291 0.06526 -0.16189 -0.22790 106 2S 0.05240 0.01467 0.06607 0.00824 -0.03972 107 15 C 1S 0.00001 0.00422 -0.00001 0.00730 0.00002 108 2S 0.00012 -0.02730 -0.00013 0.06136 0.00006 109 2PX 0.00000 -0.03250 -0.00003 -0.02099 -0.00002 110 2PY 0.01690 -0.00015 0.36057 0.00007 0.04150 111 2PZ 0.00005 -0.00652 0.00004 0.00445 0.00001 112 3S -0.00056 -0.03909 0.00037 -0.39860 -0.00028 113 3PX -0.00003 0.12022 0.00028 -0.12678 0.00050 114 3PY 0.08381 0.00005 -0.25679 -0.00003 -0.09383 115 3PZ 0.00012 0.07890 0.00001 0.03013 0.00063 116 4XX -0.00002 0.05024 0.00008 -0.04030 -0.00018 117 4YY -0.00013 -0.01192 -0.00019 0.06081 0.00015 118 4ZZ 0.00014 -0.02441 0.00013 -0.02106 0.00005 119 4XY 0.03454 0.00025 -0.56055 -0.00008 -0.10056 120 4XZ -0.00003 -0.02317 -0.00013 0.04298 -0.00013 121 4YZ -0.01765 -0.00009 0.43975 0.00012 0.13825 122 16 H 1S 0.00009 0.01272 0.00000 0.02439 0.00036 123 2S 0.00006 0.07927 0.00007 0.01507 0.00029 124 17 H 1S -0.00008 0.01430 -0.00008 0.05777 -0.00013 125 2S 0.00009 -0.05481 -0.00006 0.06024 -0.00026 126 18 O 1S -0.01216 0.00720 0.02581 -0.00288 -0.00149 127 2S 0.03418 0.04067 -0.18818 -0.19358 0.02277 128 2PX 0.01500 0.00315 0.18538 -0.06123 0.07435 129 2PY 0.19587 -0.01171 -0.23633 -0.05206 0.00449 130 2PZ 0.04055 -0.00384 -0.17088 0.01859 0.01959 131 3S 0.11058 -0.23537 -0.04868 0.43737 0.16376 132 3PX 0.00339 -0.10565 -0.25215 0.09347 0.03119 133 3PY -0.34760 -0.02734 0.21540 0.16731 -0.06435 134 3PZ -0.14950 0.04080 0.23333 0.00674 -0.12132 135 4XX 0.08234 0.06551 -0.07027 -0.04292 -0.02160 136 4YY -0.37623 0.01340 0.17275 -0.06111 -0.03782 137 4ZZ 0.24227 -0.03317 -0.09343 0.01222 0.04306 138 4XY -0.24530 -0.01673 -0.19243 0.04130 -0.05498 139 4XZ -0.14216 -0.01297 -0.07074 -0.04418 -0.11105 140 4YZ 0.12038 -0.01418 0.14416 0.00012 0.06702 141 19 O 1S 0.01213 0.00719 -0.02580 -0.00288 0.00152 142 2S -0.03430 0.04011 0.18843 -0.19345 -0.02326 143 2PX -0.01491 0.00325 -0.18529 -0.06131 -0.07448 144 2PY 0.19587 0.01190 -0.23641 0.05196 0.00458 145 2PZ -0.04057 -0.00395 0.17083 0.01861 -0.01924 146 3S -0.10985 -0.23405 0.04805 0.43695 -0.16332 147 3PX -0.00362 -0.10552 0.25196 0.09346 -0.03131 148 3PY -0.34797 0.02703 0.21560 -0.16715 -0.06422 149 3PZ 0.14959 0.04079 -0.23334 0.00672 0.12060 150 4XX -0.08235 0.06540 0.07037 -0.04287 0.02180 151 4YY 0.37615 0.01328 -0.17268 -0.06110 0.03763 152 4ZZ -0.24230 -0.03321 0.09342 0.01221 -0.04319 153 4XY -0.24529 0.01698 -0.19242 -0.04137 -0.05463 154 4XZ 0.14221 -0.01287 0.07074 -0.04405 0.11077 155 4YZ 0.12066 0.01412 0.14415 -0.00009 0.06736 156 20 C 1S -0.00531 0.00342 0.00907 0.00206 -0.02179 157 2S -0.13069 -0.13505 -0.07456 0.03233 -0.34350 158 2PX -0.00876 -0.01819 0.07934 0.07365 -0.03510 159 2PY 0.15622 0.01467 0.05454 -0.05842 -0.00256 160 2PZ -0.00025 -0.01825 -0.05565 -0.03926 -0.06225 161 3S -0.42537 0.13932 -0.16357 -0.13498 0.86969 162 3PX -0.04317 -0.09489 -0.03534 -0.04854 0.04936 163 3PY 1.04426 -0.03548 -0.09998 0.04978 0.17879 164 3PZ -0.52505 0.16732 -0.03005 -0.07796 0.33365 165 4XX 0.01633 0.06386 0.04641 -0.01649 0.00921 166 4YY -0.05659 0.02481 -0.09184 -0.04862 -0.01264 167 4ZZ 0.02628 -0.05914 0.00816 0.06774 0.02757 168 4XY 0.25342 -0.01569 0.04374 -0.06962 0.10606 169 4XZ -0.19586 0.03140 -0.10229 -0.15392 -0.02789 170 4YZ -0.03253 0.12204 -0.02738 -0.06811 0.04620 171 21 H 1S -0.35447 0.11040 -0.00037 -0.06069 -0.11424 172 2S -0.38244 0.03427 0.03891 -0.00660 -0.02398 173 22 C 1S 0.00529 0.00342 -0.00905 0.00207 0.02181 174 2S 0.13076 -0.13517 0.07469 0.03289 0.34303 175 2PX 0.00871 -0.01810 -0.07945 0.07374 0.03530 176 2PY 0.15624 -0.01471 0.05450 0.05847 -0.00256 177 2PZ 0.00034 -0.01833 0.05570 -0.03914 0.06226 178 3S 0.42583 0.13950 0.16346 -0.13660 -0.87026 179 3PX 0.04333 -0.09547 0.03537 -0.04862 -0.04968 180 3PY 1.04377 0.03499 -0.10004 -0.05029 0.17977 181 3PZ 0.52483 0.16803 0.02994 -0.07867 -0.33277 182 4XX -0.01657 0.06402 -0.04646 -0.01656 -0.00887 183 4YY 0.05681 0.02473 0.09196 -0.04856 0.01244 184 4ZZ -0.02634 -0.05920 -0.00819 0.06762 -0.02764 185 4XY 0.25328 0.01573 0.04374 0.06971 0.10623 186 4XZ 0.19595 0.03138 0.10246 -0.15408 0.02782 187 4YZ -0.03252 -0.12188 -0.02744 0.06813 0.04533 188 23 H 1S 0.35426 0.11040 0.00042 -0.06069 0.11530 189 2S 0.38217 0.03441 -0.03895 -0.00680 0.02442 141 142 143 144 145 V V V V V Eigenvalues -- 1.99393 2.00547 2.02753 2.03241 2.05747 1 1 C 1S 0.01566 0.00896 -0.00024 -0.02153 -0.02768 2 2S 0.02610 0.09594 -0.09266 0.05690 -0.75018 3 2PX -0.01501 0.04386 -0.07450 -0.06552 0.05483 4 2PY 0.05032 -0.01655 0.04118 -0.04825 0.12226 5 2PZ -0.00188 -0.08129 0.08988 0.18068 -0.02812 6 3S -0.41128 -0.31918 -0.04738 -0.04587 2.04279 7 3PX 0.24542 0.11150 -0.01964 -0.22916 0.07187 8 3PY -0.35645 -0.03266 0.06077 0.62289 -1.15657 9 3PZ -0.00684 0.20641 -0.21088 -0.59212 -0.18763 10 4XX 0.04387 -0.07059 0.02453 0.08774 0.05256 11 4YY -0.01245 0.01270 0.04157 0.14559 -0.19787 12 4ZZ -0.01053 0.08747 -0.07781 -0.26527 0.21881 13 4XY 0.09125 -0.02373 0.09329 -0.03619 0.02453 14 4XZ -0.07453 0.01315 -0.08425 -0.02634 0.08485 15 4YZ 0.05251 -0.07033 0.09970 0.33115 0.03310 16 2 H 1S 0.17336 0.04622 -0.00966 -0.23119 0.16109 17 2S 0.15735 0.03195 -0.06473 -0.19709 0.23875 18 3 C 1S 0.00572 -0.00138 -0.00907 -0.00811 0.03541 19 2S 0.01449 -0.00785 -0.14594 -0.50230 0.26391 20 2PX -0.01025 0.00351 0.02177 0.12987 -0.00857 21 2PY 0.00202 0.02237 -0.00372 0.11106 -0.16713 22 2PZ -0.00456 0.00889 0.02467 -0.11755 0.06497 23 3S -0.17735 0.12382 0.13124 1.61194 -1.27800 24 3PX 0.03678 -0.00475 -0.17202 -0.45797 0.49068 25 3PY 0.01966 0.02820 -0.05852 -0.89035 0.10348 26 3PZ -0.01715 -0.08381 0.12160 0.56265 -0.43488 27 4XX -0.02971 0.00995 0.06001 0.00721 0.07201 28 4YY 0.06529 0.05120 -0.05594 -0.12223 -0.12236 29 4ZZ -0.05186 -0.07314 -0.00425 0.12237 0.15347 30 4XY -0.07443 0.08304 -0.10315 0.11501 -0.11543 31 4XZ 0.02954 0.03353 -0.02843 -0.11861 0.34477 32 4YZ 0.07346 -0.05776 0.13174 0.01915 0.20137 33 4 C 1S 0.00571 -0.00137 -0.00909 0.00809 0.03542 34 2S 0.01427 -0.00747 -0.14761 0.50213 0.26405 35 2PX -0.01027 0.00338 0.02224 -0.12986 -0.00860 36 2PY -0.00243 -0.02218 0.00339 0.11116 0.16723 37 2PZ -0.00453 0.00898 0.02422 0.11757 0.06489 38 3S -0.17648 0.12357 0.13646 -1.61188 -1.27845 39 3PX 0.03734 -0.00492 -0.17358 0.45760 0.49063 40 3PY -0.01877 -0.02919 0.06160 -0.89036 -0.10382 41 3PZ -0.01772 -0.08361 0.12354 -0.56190 -0.43475 42 4XX -0.02963 0.00983 0.06005 -0.00698 0.07205 43 4YY 0.06509 0.05138 -0.05645 0.12192 -0.12244 44 4ZZ -0.05171 -0.07320 -0.00378 -0.12226 0.15349 45 4XY 0.07419 -0.08295 0.10278 0.11535 0.11554 46 4XZ 0.02923 0.03367 -0.02890 0.11847 0.34473 47 4YZ -0.07324 0.05758 -0.13181 0.01872 -0.20136 48 5 C 1S 0.01560 0.00900 -0.00031 0.02153 -0.02765 49 2S 0.02533 0.09632 -0.09238 -0.05699 -0.74998 50 2PX -0.01495 0.04389 -0.07474 0.06526 0.05482 51 2PY -0.05052 0.01660 -0.04097 -0.04842 -0.12228 52 2PZ -0.00188 -0.08141 0.09052 -0.18032 -0.02810 53 3S -0.40846 -0.32019 -0.04803 0.04567 2.04170 54 3PX 0.24494 0.11089 -0.02010 0.22903 0.07215 55 3PY 0.35559 0.03257 -0.06294 0.62268 1.15667 56 3PZ -0.00696 0.20728 -0.21308 0.59083 -0.18826 57 4XX 0.04346 -0.07051 0.02488 -0.08758 0.05270 58 4YY -0.01168 0.01259 0.04187 -0.14514 -0.19800 59 4ZZ -0.01082 0.08751 -0.07860 0.26458 0.21878 60 4XY -0.09085 0.02354 -0.09312 -0.03653 -0.02461 61 4XZ -0.07423 0.01302 -0.08435 0.02618 0.08478 62 4YZ -0.05246 0.07060 -0.10088 0.33097 -0.03293 63 6 H 1S 0.17218 0.04644 -0.01030 0.23102 0.16133 64 2S 0.15709 0.03193 -0.06538 0.19686 0.23888 65 7 C 1S -0.00787 0.00143 -0.00859 -0.01852 0.02132 66 2S -0.26380 -0.11015 0.05660 0.38421 -0.16852 67 2PX 0.05760 -0.04686 0.04303 0.00270 -0.02164 68 2PY 0.03664 0.00070 -0.02490 0.01305 0.00569 69 2PZ 0.04905 0.03594 -0.00978 -0.24403 0.12674 70 3S 0.43774 0.10556 0.13518 0.12092 -0.50332 71 3PX -0.17661 -0.10378 0.01957 0.55067 -0.05954 72 3PY 0.09493 0.00787 0.08027 -0.05717 -0.00156 73 3PZ -0.15071 -0.11611 -0.00684 0.45031 0.14848 74 4XX -0.02877 -0.09297 0.12404 0.04463 -0.14282 75 4YY 0.04918 0.05511 -0.11608 0.11479 0.15807 76 4ZZ -0.00033 0.02988 -0.00887 -0.20870 0.04216 77 4XY 0.04311 -0.16272 0.11130 -0.30938 0.05189 78 4XZ 0.07985 -0.08949 0.03448 0.20182 0.09382 79 4YZ -0.06748 -0.07250 0.05304 -0.02399 -0.17331 80 8 H 1S 0.01345 -0.07621 -0.01652 0.04771 0.17572 81 2S -0.15328 -0.06454 0.01073 0.12486 -0.04682 82 9 H 1S -0.03967 0.15000 -0.12199 -0.13637 0.04975 83 2S 0.05024 -0.00698 0.03302 -0.17420 0.03263 84 10 C 1S -0.00787 0.00148 -0.00867 0.01847 0.02130 85 2S -0.26378 -0.10982 0.05771 -0.38407 -0.16890 86 2PX 0.05769 -0.04701 0.04306 -0.00252 -0.02161 87 2PY -0.03685 -0.00067 0.02491 0.01315 -0.00561 88 2PZ 0.04903 0.03594 -0.01060 0.24389 0.12679 89 3S 0.43785 0.10405 0.13632 -0.11997 -0.50206 90 3PX -0.17729 -0.10286 0.02128 -0.55036 -0.05957 91 3PY -0.09356 -0.00821 -0.08019 -0.05762 0.00156 92 3PZ -0.15076 -0.11561 -0.00552 -0.45019 0.14799 93 4XX -0.02872 -0.09317 0.12422 -0.04423 -0.14276 94 4YY 0.04919 0.05511 -0.11571 -0.11529 0.15817 95 4ZZ -0.00033 0.03007 -0.00959 0.20877 0.04202 96 4XY -0.04304 0.16261 -0.11024 -0.31001 -0.05193 97 4XZ 0.07962 -0.08974 0.03527 -0.20142 0.09385 98 4YZ 0.06696 0.07250 -0.05282 -0.02425 0.17331 99 11 H 1S 0.01320 -0.07592 -0.01643 -0.04768 0.17565 100 2S -0.15311 -0.06429 0.01108 -0.12483 -0.04689 101 12 H 1S -0.03950 0.15005 -0.12249 0.13570 0.04967 102 2S 0.05070 -0.00732 0.03243 0.17419 0.03263 103 13 H 1S 0.08796 -0.05742 0.11046 -0.05303 0.25944 104 2S -0.00653 -0.02993 0.03476 0.27059 -0.18667 105 14 H 1S 0.08746 -0.05728 0.11032 0.05330 0.25954 106 2S -0.00658 -0.03003 0.03570 -0.27042 -0.18665 107 15 C 1S -0.02957 -0.04183 -0.03791 -0.00005 0.00102 108 2S -0.07136 -0.17150 0.01552 0.00028 0.01798 109 2PX 0.04715 0.11695 0.10114 0.00019 -0.02110 110 2PY -0.00002 -0.00004 0.00001 0.01666 0.00001 111 2PZ 0.02177 -0.00012 -0.15521 -0.00025 0.00184 112 3S 0.35943 1.27369 1.12674 0.00109 -0.13690 113 3PX -0.34713 0.75778 -0.43148 -0.00124 0.09327 114 3PY -0.00001 -0.00011 0.00010 -0.01282 -0.00001 115 3PZ -0.47350 0.50791 -0.50328 -0.00098 0.24956 116 4XX 0.11391 -0.31208 0.26345 0.00050 -0.12433 117 4YY -0.26437 -0.04515 -0.11501 -0.00028 0.02629 118 4ZZ 0.12527 0.36900 -0.11589 -0.00018 0.09013 119 4XY -0.00007 0.00005 0.00002 -0.00280 0.00002 120 4XZ 0.12881 0.07612 0.31688 0.00064 0.03123 121 4YZ 0.00003 -0.00009 0.00000 0.06095 -0.00004 122 16 H 1S -0.28756 0.20572 -0.56685 -0.00105 0.11147 123 2S -0.23766 0.14120 -0.25738 -0.00053 0.08181 124 17 H 1S -0.05527 -0.64047 0.05443 0.00023 -0.10578 125 2S 0.22832 -0.24846 0.04563 0.00027 -0.04885 126 18 O 1S -0.02030 0.01478 0.02127 0.00628 -0.00627 127 2S 0.30302 0.31557 0.17880 0.09205 -0.27829 128 2PX 0.08742 0.01147 -0.24341 0.04969 -0.08619 129 2PY 0.05588 0.03131 0.04461 -0.04341 -0.02637 130 2PZ -0.15952 0.13342 0.06663 0.02924 0.07416 131 3S -0.28270 -0.91098 -0.68416 -0.23190 0.72661 132 3PX -0.01717 -0.09304 0.45802 -0.16691 0.23063 133 3PY 0.12534 -0.21579 -0.29130 0.06538 0.11801 134 3PZ 0.35122 -0.36658 -0.00084 -0.01915 -0.17264 135 4XX -0.04850 0.10225 -0.01504 -0.06878 -0.03572 136 4YY 0.10604 0.14720 0.00947 0.12691 -0.07513 137 4ZZ -0.01004 -0.09961 0.12814 -0.00973 -0.01688 138 4XY 0.15764 -0.08178 0.25585 0.07690 0.00291 139 4XZ 0.17871 -0.01585 -0.00043 -0.11069 -0.03791 140 4YZ 0.08158 -0.31909 0.06093 -0.00439 -0.02971 141 19 O 1S -0.02031 0.01478 0.02130 -0.00623 -0.00627 142 2S 0.30292 0.31541 0.17907 -0.09163 -0.27804 143 2PX 0.08736 0.01147 -0.24328 -0.05055 -0.08613 144 2PY -0.05585 -0.03131 -0.04443 -0.04359 0.02633 145 2PZ -0.15958 0.13348 0.06675 -0.02913 0.07413 146 3S -0.28242 -0.91053 -0.68497 0.23046 0.72574 147 3PX -0.01719 -0.09299 0.45751 0.16852 0.23042 148 3PY -0.12562 0.21583 0.29101 0.06607 -0.11780 149 3PZ 0.35132 -0.36661 -0.00090 0.01959 -0.17256 150 4XX -0.04856 0.10230 -0.01520 0.06867 -0.03566 151 4YY 0.10607 0.14704 0.01000 -0.12702 -0.07506 152 4ZZ -0.01010 -0.09958 0.12798 0.01019 -0.01690 153 4XY -0.15770 0.08190 -0.25617 0.07591 -0.00292 154 4XZ 0.17879 -0.01601 -0.00079 0.11087 -0.03793 155 4YZ -0.08144 0.31918 -0.06083 -0.00481 0.02964 156 20 C 1S -0.01155 0.00041 0.00606 0.01065 0.02040 157 2S 0.26196 0.18578 0.25449 0.24358 0.28550 158 2PX -0.11820 -0.01513 0.04852 0.04597 0.09261 159 2PY -0.07174 -0.22675 -0.21183 -0.00055 -0.02974 160 2PZ 0.02515 0.02354 0.04360 0.01443 -0.00921 161 3S 0.56589 0.27071 -0.24649 -0.48677 -0.86228 162 3PX 0.27426 0.11672 -0.21824 -0.35565 -0.14814 163 3PY 0.80102 0.53165 0.14706 -0.33972 -0.13373 164 3PZ -0.47147 -0.04611 0.00764 0.05071 -0.32658 165 4XX -0.16010 0.12120 0.27723 -0.10708 -0.13103 166 4YY 0.04274 -0.35673 -0.36388 0.01196 0.04649 167 4ZZ 0.09181 0.29835 0.10705 0.09343 0.02712 168 4XY 0.15808 0.02599 -0.09076 -0.03508 -0.04372 169 4XZ 0.10197 0.02031 -0.10153 0.04754 -0.30423 170 4YZ -0.42131 -0.02096 0.13059 -0.00472 -0.03789 171 21 H 1S -0.59505 -0.10720 0.18438 0.13427 -0.02505 172 2S -0.33521 -0.18828 -0.05833 0.12210 0.08193 173 22 C 1S -0.01154 0.00039 0.00609 -0.01066 0.02039 174 2S 0.26224 0.18541 0.25541 -0.24283 0.28568 175 2PX -0.11810 -0.01528 0.04864 -0.04581 0.09264 176 2PY 0.07170 0.22673 0.21187 0.00008 0.02978 177 2PZ 0.02516 0.02349 0.04370 -0.01432 -0.00911 178 3S 0.56612 0.27194 -0.24813 0.48625 -0.86309 179 3PX 0.27358 0.11702 -0.21930 0.35485 -0.14740 180 3PY -0.79964 -0.53149 -0.14591 -0.34021 0.13317 181 3PZ -0.47173 -0.04582 0.00791 -0.05074 -0.32746 182 4XX -0.16014 0.12121 0.27688 0.10786 -0.13102 183 4YY 0.04275 -0.35674 -0.36382 -0.01305 0.04651 184 4ZZ 0.09182 0.29841 0.10731 -0.09313 0.02699 185 4XY -0.15809 -0.02607 0.09109 -0.03477 0.04366 186 4XZ 0.10182 0.02048 -0.10118 -0.04791 -0.30443 187 4YZ 0.42132 0.02084 -0.13057 -0.00495 0.03777 188 23 H 1S -0.59483 -0.10732 0.18489 -0.13389 -0.02523 189 2S -0.33499 -0.18824 -0.05787 -0.12235 0.08162 146 147 148 149 150 V V V V V Eigenvalues -- 2.10420 2.12869 2.15877 2.16375 2.21810 1 1 C 1S -0.02261 -0.00289 0.01341 -0.00056 -0.00118 2 2S -0.28811 -0.12867 -0.05009 -0.25222 0.04584 3 2PX -0.09223 0.00841 -0.03185 -0.01152 0.00983 4 2PY 0.00361 0.03937 0.10860 0.08055 0.02176 5 2PZ 0.20407 0.02867 -0.08247 0.04449 -0.01061 6 3S 0.80617 0.14127 -0.19635 0.22925 0.02711 7 3PX -0.02073 -0.43969 0.47410 -0.16095 0.13089 8 3PY -0.36592 0.16663 -0.46175 -0.19106 -0.14443 9 3PZ -0.12182 -0.07093 0.31467 -0.14386 -0.06040 10 4XX 0.24506 -0.01317 -0.19301 0.07229 -0.20202 11 4YY -0.15409 0.11663 0.04095 0.06953 0.10882 12 4ZZ -0.07689 -0.14190 0.15669 -0.11114 0.09116 13 4XY 0.00793 0.09938 -0.22959 0.14898 -0.01228 14 4XZ -0.02492 -0.08036 -0.17261 -0.10500 -0.00965 15 4YZ 0.05479 0.06510 0.00768 0.08181 -0.00083 16 2 H 1S 0.10867 -0.12915 0.07835 -0.01441 -0.04001 17 2S 0.03029 -0.12272 0.22503 0.02308 0.11013 18 3 C 1S -0.00795 -0.00610 0.00175 0.00042 0.00476 19 2S -0.44352 0.00435 -0.07839 -0.06432 -0.04706 20 2PX 0.05494 0.00763 0.09590 0.02450 0.02537 21 2PY 0.12802 -0.03887 0.01397 -0.01482 0.06592 22 2PZ -0.04916 0.00106 -0.06794 -0.00141 0.01331 23 3S 0.00077 0.28534 -0.39737 -0.04340 -0.14068 24 3PX -0.15788 -0.05348 0.07460 -0.03470 0.20601 25 3PY -0.26942 0.14591 0.31068 0.01783 -0.00509 26 3PZ 0.13276 0.14758 -0.12759 0.09143 -0.00853 27 4XX -0.04274 -0.03924 -0.08182 0.01243 -0.13519 28 4YY 0.26020 -0.11031 -0.06707 -0.04030 -0.04832 29 4ZZ -0.24238 0.17161 0.08213 0.05749 0.20560 30 4XY -0.21010 -0.01479 -0.12375 -0.07883 -0.14197 31 4XZ -0.01116 -0.15251 -0.17625 -0.05219 -0.00347 32 4YZ 0.11665 0.02508 -0.08682 0.09747 -0.22701 33 4 C 1S -0.00795 -0.00610 -0.00177 0.00041 -0.00476 34 2S -0.44329 0.00424 0.07883 -0.06382 0.04704 35 2PX 0.05481 0.00771 -0.09605 0.02414 -0.02537 36 2PY -0.12801 0.03890 0.01402 0.01498 0.06592 37 2PZ -0.04899 0.00101 0.06801 -0.00119 -0.01343 38 3S 0.00051 0.28519 0.39809 -0.04310 0.14081 39 3PX -0.15783 -0.05353 -0.07465 -0.03466 -0.20622 40 3PY 0.26937 -0.14609 0.31048 -0.01725 -0.00503 41 3PZ 0.13250 0.14763 0.12713 0.09145 0.00846 42 4XX -0.04265 -0.03919 0.08195 0.01272 0.13552 43 4YY 0.26022 -0.11037 0.06691 -0.04005 0.04817 44 4ZZ -0.24243 0.17159 -0.08222 0.05710 -0.20578 45 4XY 0.21002 0.01475 -0.12403 0.07833 -0.14200 46 4XZ -0.01102 -0.15253 0.17632 -0.05165 0.00354 47 4YZ -0.11690 -0.02499 -0.08649 -0.09793 -0.22684 48 5 C 1S -0.02261 -0.00289 -0.01334 -0.00062 0.00121 49 2S -0.28808 -0.12885 0.05137 -0.25221 -0.04522 50 2PX -0.09219 0.00845 0.03188 -0.01142 -0.00982 51 2PY -0.00344 -0.03939 0.10882 -0.08017 0.02186 52 2PZ 0.20411 0.02867 0.08216 0.04476 0.01057 53 3S 0.80660 0.14124 0.19342 0.23066 -0.02834 54 3PX -0.02101 -0.43986 -0.47318 -0.16258 -0.13022 55 3PY 0.36582 -0.16642 -0.46283 0.18996 -0.14470 56 3PZ -0.12185 -0.07108 -0.31392 -0.14481 0.06080 57 4XX 0.24517 -0.01301 0.19263 0.07310 0.20222 58 4YY -0.15417 0.11649 -0.04100 0.06916 -0.10899 59 4ZZ -0.07687 -0.14189 -0.15632 -0.11163 -0.09125 60 4XY -0.00816 -0.09944 -0.22910 -0.14980 -0.01193 61 4XZ -0.02469 -0.08034 0.17307 -0.10441 0.00964 62 4YZ -0.05466 -0.06547 0.00790 -0.08184 -0.00050 63 6 H 1S 0.10867 -0.12903 -0.07823 -0.01452 0.04015 64 2S 0.03020 -0.12270 -0.22505 0.02238 -0.11005 65 7 C 1S 0.00846 -0.00962 0.00532 -0.01297 0.00554 66 2S 0.31189 0.31541 0.03000 0.04850 -0.07208 67 2PX -0.00642 0.00860 0.01287 0.03203 0.04015 68 2PY -0.09489 -0.12957 -0.05836 -0.05792 0.00473 69 2PZ -0.02156 -0.09976 0.04759 -0.01664 0.04659 70 3S -0.46096 -0.08587 -0.36071 0.15201 0.01053 71 3PX -0.27307 0.49303 -0.28888 0.04591 -0.21873 72 3PY 0.17065 0.18588 0.11865 0.16796 0.05718 73 3PZ 0.36368 0.33872 -0.15686 0.09336 -0.01718 74 4XX 0.42068 -0.03134 -0.22583 0.05692 0.04952 75 4YY -0.09283 -0.19630 0.05420 -0.11185 -0.00472 76 4ZZ -0.32377 0.15895 0.14571 0.01847 -0.01291 77 4XY -0.13545 0.36621 -0.09719 0.15663 0.09564 78 4XZ -0.06244 0.17989 0.00570 0.03447 0.12979 79 4YZ 0.06109 0.08844 -0.14702 -0.00835 -0.06482 80 8 H 1S -0.27908 0.32470 0.06776 0.07136 -0.00976 81 2S -0.07031 -0.06116 -0.05234 -0.15593 -0.05524 82 9 H 1S 0.05149 -0.35325 0.15732 -0.13122 -0.05154 83 2S 0.03568 -0.17013 0.03843 -0.01942 0.08138 84 10 C 1S 0.00847 -0.00965 -0.00530 -0.01298 -0.00552 85 2S 0.31194 0.31547 -0.03045 0.04841 0.07195 86 2PX -0.00645 0.00855 -0.01296 0.03194 -0.04015 87 2PY 0.09483 0.12958 -0.05864 0.05771 0.00457 88 2PZ -0.02162 -0.09985 -0.04755 -0.01679 -0.04660 89 3S -0.46127 -0.08566 0.36123 0.15266 -0.01056 90 3PX -0.27300 0.49362 0.28886 0.04705 0.21864 91 3PY -0.17050 -0.18569 0.11917 -0.16765 0.05740 92 3PZ 0.36425 0.33844 0.15598 0.09409 0.01695 93 4XX 0.42078 -0.03145 0.22532 0.05771 -0.04970 94 4YY -0.09293 -0.19631 -0.05393 -0.11209 0.00499 95 4ZZ -0.32375 0.15901 -0.14537 0.01801 0.01289 96 4XY 0.13542 -0.36604 -0.09671 -0.15694 0.09571 97 4XZ -0.06260 0.18019 -0.00584 0.03443 -0.12978 98 4YZ -0.06133 -0.08825 -0.14694 0.00792 -0.06478 99 11 H 1S -0.27913 0.32480 -0.06789 0.07117 0.00974 100 2S -0.07038 -0.06098 0.05280 -0.15573 0.05549 101 12 H 1S 0.05138 -0.35334 -0.15691 -0.13173 0.05169 102 2S 0.03565 -0.17013 -0.03840 -0.01961 -0.08138 103 13 H 1S 0.21332 -0.08245 -0.11140 0.05912 -0.07922 104 2S 0.04730 0.03330 -0.05296 0.03324 -0.00997 105 14 H 1S 0.21342 -0.08244 0.11100 0.05953 0.07911 106 2S 0.04724 0.03325 0.05281 0.03323 0.01004 107 15 C 1S 0.00799 -0.00170 0.00001 -0.01046 0.00002 108 2S 0.00395 -0.08927 0.00092 -0.59379 0.00037 109 2PX -0.03325 -0.08932 0.00025 -0.13432 0.00003 110 2PY 0.00001 -0.00003 0.05351 0.00010 0.01362 111 2PZ 0.01615 0.00417 -0.00012 0.07324 0.00000 112 3S -0.18891 0.19606 -0.00082 0.71922 -0.00094 113 3PX 0.29104 0.73751 -0.00125 0.78081 -0.00065 114 3PY -0.00012 -0.00017 -0.09039 -0.00012 0.00361 115 3PZ 0.47209 0.81007 0.00027 -0.25351 0.00001 116 4XX -0.11273 -0.11056 0.00040 -0.20086 -0.00013 117 4YY 0.03548 -0.12454 -0.00052 0.32489 -0.00033 118 4ZZ 0.09438 0.28530 0.00004 -0.08085 0.00043 119 4XY 0.00002 0.00001 -0.13614 -0.00003 0.41700 120 4XZ 0.04050 0.27191 0.00100 -0.60119 0.00027 121 4YZ 0.00004 0.00002 0.00269 0.00021 0.49115 122 16 H 1S 0.18319 0.13952 -0.00071 0.38209 -0.00009 123 2S 0.19431 0.42129 -0.00015 0.06078 -0.00012 124 17 H 1S -0.18571 -0.54069 -0.00012 0.07890 -0.00002 125 2S -0.14619 -0.16855 0.00005 -0.01717 0.00015 126 18 O 1S -0.00316 -0.00187 0.01271 0.00863 -0.00399 127 2S -0.11712 0.13490 -0.29557 -0.25022 -0.08496 128 2PX -0.01570 0.01543 -0.12986 0.08877 -0.03714 129 2PY -0.00760 0.05001 -0.09445 -0.13350 -0.02028 130 2PZ 0.03264 0.08518 0.09588 -0.05186 -0.07398 131 3S 0.28118 -0.33520 0.27828 0.33506 0.35049 132 3PX 0.02307 -0.19140 0.22160 0.07717 0.22787 133 3PY 0.03635 -0.14964 0.04774 0.15384 0.12449 134 3PZ -0.11118 -0.24629 -0.14282 -0.14461 0.18274 135 4XX 0.15998 0.12708 0.04788 -0.15578 -0.14842 136 4YY -0.02661 0.04984 -0.08844 0.01176 0.00011 137 4ZZ -0.18354 -0.14649 -0.02068 0.12185 0.12406 138 4XY -0.08138 -0.17364 -0.06817 -0.05500 0.26516 139 4XZ 0.01569 0.02002 -0.16134 -0.06575 0.05981 140 4YZ -0.08116 -0.18200 -0.04631 0.01534 0.26183 141 19 O 1S -0.00316 -0.00188 -0.01273 0.00859 0.00396 142 2S -0.11702 0.13491 0.29670 -0.24912 0.08519 143 2PX -0.01561 0.01546 0.12957 0.08923 0.03715 144 2PY 0.00751 -0.05003 -0.09487 0.13319 -0.02042 145 2PZ 0.03260 0.08520 -0.09573 -0.05212 0.07396 146 3S 0.28113 -0.33537 -0.28028 0.33363 -0.35055 147 3PX 0.02289 -0.19164 -0.22193 0.07618 -0.22834 148 3PY -0.03625 0.14971 0.04838 -0.15356 0.12438 149 3PZ -0.11117 -0.24621 0.14336 -0.14421 -0.18232 150 4XX 0.16000 0.12710 -0.04718 -0.15592 0.14777 151 4YY -0.02664 0.04977 0.08853 0.01213 -0.00022 152 4ZZ -0.18348 -0.14649 0.02006 0.12184 -0.12339 153 4XY 0.08146 0.17377 -0.06839 0.05494 0.26495 154 4XZ 0.01575 0.02000 0.16162 -0.06517 -0.05998 155 4YZ 0.08126 0.18212 -0.04620 -0.01532 0.26163 156 20 C 1S 0.01380 -0.00623 0.00152 0.03266 -0.01137 157 2S 0.15103 -0.24006 -0.12142 0.53825 -0.17044 158 2PX 0.08309 -0.01253 -0.18561 0.00329 -0.02568 159 2PY 0.03821 0.15002 0.02393 -0.21454 -0.06522 160 2PZ -0.04780 -0.04800 0.04671 0.06985 -0.04127 161 3S -0.54595 0.04507 0.14357 -0.70706 0.96151 162 3PX -0.27309 -0.14778 0.57120 0.26662 -0.16636 163 3PY -0.19652 -0.35191 0.63200 0.37960 -0.50999 164 3PZ -0.03321 0.19460 -0.02482 -0.41532 0.38197 165 4XX -0.08755 -0.12854 0.05038 -0.12962 -0.05041 166 4YY 0.08116 0.14901 -0.02197 -0.21090 0.05448 167 4ZZ -0.01863 -0.02004 0.06310 0.36961 0.01662 168 4XY -0.03946 -0.05885 0.04650 0.00908 0.20569 169 4XZ -0.11870 -0.07443 0.43977 0.14756 -0.05669 170 4YZ -0.04804 -0.01891 -0.03838 -0.00949 0.28683 171 21 H 1S 0.00318 0.01475 -0.10184 -0.05547 0.12826 172 2S 0.18580 0.13589 -0.23810 -0.17234 0.13248 173 22 C 1S 0.01379 -0.00620 -0.00166 0.03267 0.01132 174 2S 0.15123 -0.23972 0.11952 0.53886 0.16945 175 2PX 0.08323 -0.01248 0.18551 0.00393 0.02571 176 2PY -0.03817 -0.15008 0.02336 0.21458 -0.06551 177 2PZ -0.04781 -0.04795 -0.04683 0.06972 0.04120 178 3S -0.54638 0.04354 -0.14019 -0.70868 -0.95989 179 3PX -0.27350 -0.14776 -0.57182 0.26505 0.16640 180 3PY 0.19669 0.35134 0.63269 -0.37785 -0.50975 181 3PZ -0.03321 0.19407 0.02631 -0.41582 -0.38114 182 4XX -0.08753 -0.12851 -0.04944 -0.12974 0.05001 183 4YY 0.08122 0.14899 0.02239 -0.21086 -0.05409 184 4ZZ -0.01877 -0.02004 -0.06456 0.36936 -0.01661 185 4XY 0.03948 0.05887 0.04648 -0.00881 0.20549 186 4XZ -0.11896 -0.07447 -0.44000 0.14601 0.05655 187 4YZ 0.04809 0.01901 -0.03854 0.00950 0.28661 188 23 H 1S 0.00322 0.01473 0.10209 -0.05524 -0.12830 189 2S 0.18598 0.13576 0.23836 -0.17165 -0.13233 151 152 153 154 155 V V V V V Eigenvalues -- 2.24017 2.25828 2.27021 2.30435 2.31427 1 1 C 1S -0.00895 -0.00234 -0.01977 0.00673 0.02242 2 2S -0.14722 0.09145 -0.38930 -0.17988 0.29957 3 2PX 0.00625 -0.03670 -0.01639 -0.03616 -0.13389 4 2PY 0.01601 -0.01437 0.10247 0.06799 0.01816 5 2PZ -0.03628 0.03928 0.03441 0.08391 0.10151 6 3S 0.45498 -0.20785 1.50336 0.01492 -2.49072 7 3PX -0.15933 0.15993 0.65835 -0.08614 -0.04388 8 3PY -0.10863 -0.20186 -1.10929 -0.02190 1.35896 9 3PZ -0.20553 0.11558 0.29229 -0.14616 -0.19926 10 4XX -0.22842 0.07075 0.12499 -0.00383 0.06424 11 4YY 0.16108 -0.32376 -0.21935 -0.06914 0.04750 12 4ZZ 0.07824 0.23169 0.11605 0.08041 -0.21082 13 4XY 0.18194 -0.20922 -0.35036 -0.08416 -0.06158 14 4XZ 0.03091 0.15434 0.08732 -0.12959 -0.30534 15 4YZ 0.15487 -0.01822 -0.15466 0.23565 -0.02187 16 2 H 1S -0.09316 0.21856 0.16800 0.05142 -0.09368 17 2S -0.00686 0.10254 0.27722 -0.00984 -0.27020 18 3 C 1S 0.00344 -0.00641 0.00676 -0.01483 -0.03438 19 2S 0.24626 -0.27881 -0.01291 -0.27481 -0.63009 20 2PX -0.05390 0.07087 0.05689 0.11884 0.08870 21 2PY -0.03530 0.08795 0.00157 -0.02459 -0.06400 22 2PZ 0.08097 -0.05050 -0.03614 -0.06715 -0.13522 23 3S -0.32091 0.20161 -1.35966 0.64888 3.45614 24 3PX 0.27173 -0.15635 0.16483 -0.14048 -1.55082 25 3PY 0.06628 -0.08039 0.35049 -0.10349 -1.29626 26 3PZ -0.08301 0.01649 -0.79585 0.26742 1.31002 27 4XX -0.20851 0.02093 0.38074 -0.13736 0.17176 28 4YY -0.05652 0.18511 -0.07042 -0.05071 0.03389 29 4ZZ 0.23629 -0.21298 -0.35410 0.13109 -0.15030 30 4XY 0.03942 0.01036 0.07253 -0.21201 0.19867 31 4XZ 0.07843 -0.07955 -0.02825 -0.19948 -0.15097 32 4YZ 0.11412 -0.02230 0.11530 -0.03710 0.34165 33 4 C 1S 0.00344 -0.00642 -0.00675 0.01481 0.03438 34 2S 0.24621 -0.27888 0.01361 0.27464 0.62998 35 2PX -0.05388 0.07083 -0.05705 -0.11881 -0.08865 36 2PY 0.03542 -0.08792 0.00175 -0.02475 -0.06401 37 2PZ 0.08088 -0.05047 0.03629 0.06723 0.13527 38 3S -0.32098 0.20354 1.35887 -0.64829 -3.45611 39 3PX 0.27098 -0.15700 -0.16428 0.14038 1.55091 40 3PY -0.06635 0.08103 0.35060 -0.10351 -1.29671 41 3PZ -0.08328 0.01754 0.79550 -0.26700 -1.30944 42 4XX -0.20779 0.02074 -0.38090 0.13676 -0.17210 43 4YY -0.05660 0.18521 0.07019 0.05095 -0.03352 44 4ZZ 0.23560 -0.21283 0.35446 -0.13080 0.15023 45 4XY -0.03974 -0.01043 0.07251 -0.21197 0.19863 46 4XZ 0.07839 -0.07949 0.02840 0.19938 0.15079 47 4YZ -0.11450 0.02204 0.11531 -0.03739 0.34161 48 5 C 1S -0.00893 -0.00231 0.01975 -0.00672 -0.02241 49 2S -0.14724 0.09194 0.38903 0.17986 -0.29965 50 2PX 0.00617 -0.03671 0.01642 0.03613 0.13389 51 2PY -0.01609 0.01449 0.10243 0.06798 0.01812 52 2PZ -0.03621 0.03925 -0.03452 -0.08391 -0.10154 53 3S 0.45457 -0.21039 -1.50236 -0.01507 2.49057 54 3PX -0.15857 0.15945 -0.65865 0.08568 0.04392 55 3PY 0.10875 0.20041 -1.10944 -0.02237 1.35913 56 3PZ -0.20512 0.11504 -0.29228 0.14618 0.19859 57 4XX -0.22803 0.07076 -0.12523 0.00333 -0.06455 58 4YY 0.16062 -0.32361 0.21973 0.06944 -0.04767 59 4ZZ 0.07829 0.23147 -0.11617 -0.08021 0.21135 60 4XY -0.18149 0.20897 -0.35081 -0.08419 -0.06147 61 4XZ 0.03100 0.15413 -0.08728 0.12978 0.30554 62 4YZ -0.15462 0.01835 -0.15495 0.23519 -0.02203 63 6 H 1S -0.09292 0.21845 -0.16832 -0.05152 0.09385 64 2S -0.00681 0.10217 -0.27736 0.00960 0.27019 65 7 C 1S -0.00976 0.00416 0.04171 0.01386 -0.01247 66 2S -0.09251 -0.05195 0.27305 0.54308 -0.08245 67 2PX -0.01700 0.03991 -0.01921 -0.03495 0.04045 68 2PY -0.00388 -0.02806 0.02487 -0.06556 0.01188 69 2PZ 0.03331 0.03746 0.06587 -0.09639 -0.06752 70 3S 0.14951 0.04305 -1.99927 -1.18081 1.29439 71 3PX -0.01612 -0.08730 -0.34515 0.52949 0.00363 72 3PY 0.01499 0.04185 0.58461 0.21282 -0.16565 73 3PZ -0.09960 0.07529 0.23489 0.16607 -0.42997 74 4XX 0.06576 -0.15976 -0.06960 -0.31021 0.09310 75 4YY -0.06535 -0.02121 -0.10401 0.15627 0.01843 76 4ZZ -0.00507 0.21102 0.18062 0.04506 -0.09067 77 4XY -0.05015 0.07435 -0.36116 0.03125 0.35594 78 4XZ -0.11817 0.47236 0.09150 -0.15732 -0.21079 79 4YZ -0.03353 0.11661 -0.03432 0.09196 0.06556 80 8 H 1S -0.09002 0.22167 0.01285 0.26180 -0.08379 81 2S -0.01358 -0.19898 0.02904 0.21835 -0.00925 82 9 H 1S 0.05647 -0.26319 0.18514 0.10840 -0.02533 83 2S 0.01868 0.07244 0.03843 -0.08990 0.02493 84 10 C 1S -0.00973 0.00410 -0.04173 -0.01386 0.01248 85 2S -0.09229 -0.05251 -0.27312 -0.54267 0.08238 86 2PX -0.01705 0.03998 0.01916 0.03497 -0.04042 87 2PY 0.00388 0.02811 0.02480 -0.06543 0.01195 88 2PZ 0.03329 0.03742 -0.06588 0.09634 0.06758 89 3S 0.14845 0.04608 1.99939 1.18029 -1.29434 90 3PX -0.01631 -0.08715 0.34521 -0.52936 -0.00369 91 3PY -0.01552 -0.04109 0.58453 0.21284 -0.16545 92 3PZ -0.09962 0.07431 -0.23526 -0.16594 0.42981 93 4XX 0.06566 -0.15956 0.06989 0.31022 -0.09322 94 4YY -0.06542 -0.02120 0.10393 -0.15643 -0.01844 95 4ZZ -0.00488 0.21087 -0.18085 -0.04497 0.09083 96 4XY 0.05060 -0.07469 -0.36115 0.03138 0.35612 97 4XZ -0.11839 0.47233 -0.09193 0.15711 0.21077 98 4YZ 0.03352 -0.11664 -0.03428 0.09186 0.06558 99 11 H 1S -0.09013 0.22161 -0.01317 -0.26182 0.08387 100 2S -0.01352 -0.19901 -0.02885 -0.21818 0.00923 101 12 H 1S 0.05676 -0.26336 -0.18491 -0.10839 0.02534 102 2S 0.01857 0.07260 -0.03848 0.08994 -0.02478 103 13 H 1S 0.03636 -0.02754 -0.00175 -0.05353 0.16037 104 2S -0.09046 0.04365 -0.19973 0.03746 0.56863 105 14 H 1S 0.03654 -0.02741 0.00183 0.05353 -0.16040 106 2S -0.09044 0.04401 0.19955 -0.03737 -0.56863 107 15 C 1S -0.00958 -0.00557 0.00000 0.00000 -0.00001 108 2S -0.16224 -0.09077 -0.00004 0.00018 -0.00003 109 2PX -0.00273 0.00031 0.00000 0.00002 0.00001 110 2PY -0.00003 -0.00003 -0.00455 -0.00992 0.03644 111 2PZ -0.00133 -0.00245 -0.00002 -0.00001 -0.00001 112 3S 0.38692 0.22482 0.00008 -0.00032 0.00018 113 3PX 0.32428 0.11963 0.00015 -0.00019 0.00004 114 3PY 0.00004 0.00008 -0.00690 0.05165 -0.05202 115 3PZ -0.03502 -0.15679 0.00007 0.00002 -0.00011 116 4XX 0.29773 0.12583 0.00016 -0.00022 -0.00002 117 4YY 0.09793 0.09056 -0.00001 -0.00010 0.00001 118 4ZZ -0.39238 -0.21842 -0.00014 0.00027 0.00000 119 4XY 0.00031 0.00013 0.14406 0.00820 0.15803 120 4XZ -0.16966 -0.11188 -0.00004 0.00005 -0.00004 121 4YZ 0.00031 0.00013 0.17302 -0.09626 0.21557 122 16 H 1S -0.02154 -0.01275 -0.00002 0.00005 0.00001 123 2S 0.08751 -0.00444 0.00008 -0.00006 -0.00003 124 17 H 1S 0.17622 0.12159 0.00009 -0.00014 0.00005 125 2S -0.13363 0.03348 -0.00011 0.00012 0.00000 126 18 O 1S 0.00718 0.00893 -0.00755 -0.02663 -0.00243 127 2S -0.08612 -0.08182 0.00214 0.10071 -0.22523 128 2PX 0.00919 -0.02969 0.02584 0.14093 -0.05311 129 2PY -0.03744 -0.01674 0.01961 0.07554 -0.01597 130 2PZ -0.01190 -0.03004 -0.03900 -0.06533 -0.00652 131 3S 0.14293 0.01890 0.33993 0.72531 0.75380 132 3PX 0.12973 0.13801 0.11007 0.00422 0.31858 133 3PY 0.00962 -0.03506 0.02844 0.11722 0.11564 134 3PZ -0.03084 0.05062 0.04073 -0.02423 -0.03645 135 4XX 0.42046 0.18664 -0.04859 -0.11583 -0.06728 136 4YY -0.02725 -0.02049 -0.02701 -0.01097 -0.07626 137 4ZZ -0.37287 -0.13754 0.05382 0.04710 0.10309 138 4XY -0.08686 -0.04978 0.09540 -0.07083 0.08219 139 4XZ 0.14116 0.10131 0.08510 0.25926 0.02618 140 4YZ -0.05330 -0.01053 0.13824 -0.04963 0.12574 141 19 O 1S 0.00719 0.00894 0.00754 0.02663 0.00244 142 2S -0.08628 -0.08200 -0.00216 -0.10054 0.22529 143 2PX 0.00918 -0.02982 -0.02578 -0.14092 0.05311 144 2PY 0.03749 0.01680 0.01963 0.07547 -0.01595 145 2PZ -0.01183 -0.02992 0.03902 0.06534 0.00647 146 3S 0.14321 0.01850 -0.33972 -0.72555 -0.75401 147 3PX 0.12978 0.13806 -0.11006 -0.00443 -0.31850 148 3PY -0.00963 0.03519 0.02839 0.11722 0.11565 149 3PZ -0.03109 0.05049 -0.04082 0.02442 0.03656 150 4XX 0.42083 0.18682 0.04887 0.11537 0.06732 151 4YY -0.02741 -0.02057 0.02690 0.01098 0.07625 152 4ZZ -0.37310 -0.13765 -0.05401 -0.04663 -0.10306 153 4XY 0.08713 0.04991 0.09546 -0.07095 0.08209 154 4XZ 0.14101 0.10103 -0.08503 -0.25936 -0.02613 155 4YZ 0.05360 0.01062 0.13831 -0.04986 0.12570 156 20 C 1S 0.01445 0.00341 -0.01025 -0.01594 -0.01969 157 2S 0.27660 0.26470 -0.17967 -0.80316 -0.24696 158 2PX -0.04859 0.02152 0.04807 0.11229 0.00250 159 2PY -0.08567 -0.08541 -0.02295 -0.00416 -0.00434 160 2PZ 0.02325 0.03578 -0.09137 -0.23269 -0.02850 161 3S -0.40573 -0.21979 0.65177 2.59061 1.46496 162 3PX 0.06473 -0.03953 -0.34792 -0.80815 -0.31590 163 3PY 0.09033 0.12049 -0.28124 -1.50762 -0.46345 164 3PZ -0.39171 -0.10027 0.61150 1.31661 0.80221 165 4XX 0.26560 0.14428 -0.04095 0.24863 -0.00303 166 4YY -0.07993 -0.14159 0.00974 -0.03546 0.01439 167 4ZZ -0.19829 -0.03669 0.02335 -0.08088 0.02467 168 4XY -0.08511 -0.02735 0.00182 -0.08454 -0.03586 169 4XZ 0.06705 0.08593 -0.10094 -0.21351 0.11768 170 4YZ -0.17020 -0.00814 0.04165 -0.03216 -0.02218 171 21 H 1S -0.02597 0.06474 0.07426 0.18419 0.05503 172 2S -0.12412 -0.03200 0.23753 0.55330 0.16585 173 22 C 1S 0.01443 0.00344 0.01027 0.01594 0.01969 174 2S 0.27648 0.26523 0.17975 0.80265 0.24722 175 2PX -0.04863 0.02140 -0.04811 -0.11237 -0.00247 176 2PY 0.08565 0.08533 -0.02301 -0.00439 -0.00429 177 2PZ 0.02328 0.03598 0.09134 0.23263 0.02853 178 3S -0.40475 -0.22187 -0.65224 -2.59028 -1.46518 179 3PX 0.06513 -0.03882 0.34807 0.80827 0.31597 180 3PY -0.09026 -0.12188 -0.28096 -1.50712 -0.46348 181 3PZ -0.39134 -0.10138 -0.61174 -1.31611 -0.80226 182 4XX 0.26551 0.14414 0.04104 -0.24900 0.00315 183 4YY -0.07990 -0.14162 -0.00966 0.03568 -0.01450 184 4ZZ -0.19824 -0.03652 -0.02354 0.08119 -0.02472 185 4XY 0.08533 0.02748 0.00184 -0.08466 -0.03588 186 4XZ 0.06738 0.08632 0.10096 0.21340 -0.11763 187 4YZ 0.17044 0.00827 0.04182 -0.03226 -0.02217 188 23 H 1S -0.02608 0.06452 -0.07429 -0.18422 -0.05502 189 2S -0.12406 -0.03259 -0.23745 -0.55305 -0.16581 156 157 158 159 160 V V V V V Eigenvalues -- 2.32076 2.38541 2.40982 2.41148 2.44513 1 1 C 1S -0.01098 0.00783 0.02596 -0.00152 -0.01456 2 2S -0.06902 0.03402 -0.03528 0.03495 -0.28236 3 2PX 0.03229 -0.02406 0.11375 -0.00927 -0.00819 4 2PY 0.03083 -0.01664 0.04354 -0.02086 0.03241 5 2PZ -0.02479 -0.01729 -0.23443 0.03200 0.08097 6 3S 0.47177 0.24617 -0.50508 0.00125 1.34456 7 3PX 0.16744 0.08743 -0.12985 0.07978 0.11535 8 3PY -0.35575 0.08918 0.11378 0.05731 -0.75990 9 3PZ 0.12625 0.04455 -0.32701 0.02730 0.42535 10 4XX 0.35851 -0.18438 -0.07529 -0.18570 -0.06692 11 4YY 0.00116 0.20070 0.04953 0.06482 0.09979 12 4ZZ -0.35905 0.02530 0.09839 0.11670 0.02392 13 4XY -0.03395 0.06265 0.06179 -0.04861 0.03606 14 4XZ -0.17009 -0.03345 0.19111 0.00422 -0.12690 15 4YZ -0.31487 -0.16782 0.13659 0.02705 -0.15005 16 2 H 1S -0.01581 -0.13772 0.00630 -0.03284 -0.00196 17 2S 0.14245 -0.00138 -0.00963 -0.02799 0.11961 18 3 C 1S 0.01573 -0.01409 0.01851 0.00285 -0.00534 19 2S 0.21681 -0.06326 0.14554 -0.06120 0.03292 20 2PX -0.04304 -0.04820 -0.07092 0.01980 0.02673 21 2PY -0.14247 0.01340 0.11615 0.05389 -0.03655 22 2PZ -0.05049 0.02032 0.03346 0.00632 -0.02304 23 3S -0.46997 0.66709 -0.69175 -0.03717 -0.53935 24 3PX 0.12444 -0.03684 0.27771 -0.01045 0.21080 25 3PY 0.10629 -0.49272 0.38469 -0.08889 0.05644 26 3PZ -0.25566 -0.03544 -0.29169 0.04824 -0.12091 27 4XX 0.41515 -0.11402 -0.11127 -0.12578 -0.07848 28 4YY -0.21135 0.07117 -0.12856 0.10032 0.08898 29 4ZZ -0.15675 0.07709 0.24914 0.03128 -0.01599 30 4XY -0.05370 0.27118 0.44569 -0.00012 -0.08541 31 4XZ 0.11989 -0.05556 0.01074 0.01879 -0.10236 32 4YZ -0.15447 0.05517 0.23973 0.06062 -0.14151 33 4 C 1S 0.01577 0.01409 -0.01854 0.00256 0.00534 34 2S 0.21760 0.06335 -0.14458 -0.06331 -0.03293 35 2PX -0.04318 0.04819 0.07063 0.02080 -0.02671 36 2PY 0.14242 0.01346 0.11691 -0.05212 -0.03649 37 2PZ -0.05041 -0.02034 -0.03360 0.00587 0.02305 38 3S -0.47468 -0.66698 0.69178 -0.02610 0.53955 39 3PX 0.12623 0.03683 -0.27738 -0.01481 -0.21093 40 3PY -0.10772 -0.49286 0.38359 0.09463 0.05647 41 3PZ -0.25754 0.03563 0.29070 0.05275 0.12088 42 4XX 0.41522 0.11410 0.11301 -0.12407 0.07864 43 4YY -0.21117 -0.07123 0.12730 0.10222 -0.08923 44 4ZZ -0.15699 -0.07713 -0.24973 0.02751 0.01608 45 4XY 0.05367 0.27120 0.44562 0.00676 -0.08545 46 4XZ 0.12020 0.05536 -0.01103 0.01869 0.10230 47 4YZ 0.15472 0.05526 0.24041 -0.05716 -0.14136 48 5 C 1S -0.01105 -0.00780 -0.02597 -0.00191 0.01456 49 2S -0.06960 -0.03401 0.03473 0.03568 0.28245 50 2PX 0.03244 0.02410 -0.11360 -0.01096 0.00819 51 2PY -0.03084 -0.01670 0.04338 0.02158 0.03241 52 2PZ -0.02494 0.01720 0.23397 0.03544 -0.08101 53 3S 0.47573 -0.24689 0.50592 0.00787 -1.34487 54 3PX 0.16785 -0.08736 0.12873 0.08129 -0.11535 55 3PY 0.35806 0.08916 0.11488 -0.05638 -0.76030 56 3PZ 0.12660 -0.04469 0.32654 0.03210 -0.42516 57 4XX 0.35849 0.18467 0.07779 -0.18445 0.06717 58 4YY 0.00140 -0.20088 -0.05026 0.06396 -0.10016 59 4ZZ -0.35915 -0.02533 -0.10016 0.11519 -0.02383 60 4XY 0.03382 0.06255 0.06113 0.04954 0.03600 61 4XZ -0.16981 0.03344 -0.19125 0.00149 0.12689 62 4YZ 0.31506 -0.16787 0.13705 -0.02505 -0.15006 63 6 H 1S -0.01574 0.13789 -0.00599 -0.03298 0.00208 64 2S 0.14294 0.00141 0.01007 -0.02801 -0.11977 65 7 C 1S 0.00865 0.04151 -0.04728 0.00657 0.05711 66 2S -0.15112 0.28402 -0.30649 0.06114 0.46755 67 2PX -0.00655 -0.05904 -0.00080 0.00609 -0.02128 68 2PY 0.06422 0.05829 -0.09994 -0.02072 0.05165 69 2PZ 0.02357 -0.02157 -0.01467 0.01972 0.03540 70 3S -0.07549 -1.27983 1.59786 -0.17044 -2.56127 71 3PX 0.05705 0.00094 0.45919 -0.06847 -0.24011 72 3PY -0.02382 0.59354 -0.36496 -0.02937 0.73003 73 3PZ 0.11315 0.47795 -0.57286 0.00170 0.79624 74 4XX -0.01719 0.29202 -0.48976 0.04657 0.24853 75 4YY 0.19593 -0.14018 0.20701 -0.01347 -0.15699 76 4ZZ -0.13174 -0.14656 0.26003 -0.03416 -0.12678 77 4XY 0.12167 -0.23663 0.11361 -0.06395 0.01354 78 4XZ -0.01957 -0.15788 0.02146 0.05792 0.07773 79 4YZ -0.06778 -0.42931 -0.23646 0.01941 -0.17306 80 8 H 1S 0.09098 -0.14301 0.23456 -0.05519 0.04937 81 2S -0.02464 0.04213 0.02518 0.11022 -0.01304 82 9 H 1S -0.00001 0.23729 -0.07394 0.01517 0.10272 83 2S -0.08180 -0.22886 -0.02596 0.04356 -0.06691 84 10 C 1S 0.00868 -0.04153 0.04719 0.00723 -0.05711 85 2S -0.15163 -0.28410 0.30566 0.06541 -0.46758 86 2PX -0.00654 0.05904 0.00069 0.00611 0.02127 87 2PY -0.06430 0.05824 -0.10020 0.01925 0.05162 88 2PZ 0.02387 0.02148 0.01445 0.01990 -0.03546 89 3S -0.07665 1.28016 -1.59555 -0.19253 2.56147 90 3PX 0.05601 -0.00101 -0.45807 -0.07510 0.24015 91 3PY 0.02351 0.59331 -0.36511 0.02465 0.72976 92 3PZ 0.11364 -0.47849 0.57325 0.00976 -0.79659 93 4XX -0.01671 -0.29200 0.48905 0.05368 -0.24861 94 4YY 0.19567 0.13987 -0.20691 -0.01648 0.15689 95 4ZZ -0.13182 0.14685 -0.25940 -0.03792 0.12696 96 4XY -0.12125 -0.23653 0.11267 0.06562 0.01340 97 4XZ -0.01912 0.15763 -0.02225 0.05750 -0.07782 98 4YZ 0.06792 -0.42909 -0.23631 -0.02322 -0.17310 99 11 H 1S 0.09067 0.14281 -0.23368 -0.05871 -0.04930 100 2S -0.02497 -0.04199 -0.02683 0.10984 0.01306 101 12 H 1S -0.00003 -0.23702 0.07360 0.01614 -0.10269 102 2S -0.08167 0.22884 0.02528 0.04404 0.06685 103 13 H 1S 0.00195 -0.09834 -0.10860 0.04658 -0.05962 104 2S -0.05592 0.07852 -0.13067 0.02514 0.02844 105 14 H 1S 0.00186 0.09824 0.10799 0.04824 0.05950 106 2S -0.05654 -0.07853 0.13026 0.02706 -0.02840 107 15 C 1S -0.00109 0.00000 -0.00001 0.00147 0.00000 108 2S -0.13021 0.00009 -0.00079 0.09785 0.00002 109 2PX -0.04722 0.00004 -0.00015 0.01597 0.00001 110 2PY 0.00002 0.00284 -0.01812 -0.00011 -0.04663 111 2PZ 0.00365 -0.00003 0.00028 -0.03462 0.00001 112 3S 0.11489 -0.00003 0.00120 -0.16338 -0.00008 113 3PX 0.17454 -0.00008 0.00105 -0.13249 -0.00017 114 3PY 0.00004 0.04508 -0.01015 -0.00008 0.00272 115 3PZ 0.08241 -0.00005 -0.00062 0.09067 -0.00014 116 4XX 0.30934 0.00004 -0.00490 0.64530 -0.00020 117 4YY 0.06519 -0.00001 0.00020 -0.03311 0.00004 118 4ZZ -0.34435 -0.00007 0.00487 -0.63206 0.00017 119 4XY 0.00004 0.00550 0.04052 0.00028 0.03192 120 4XZ 0.04461 -0.00003 -0.00135 0.18253 -0.00004 121 4YZ 0.00001 -0.04999 0.08335 0.00067 0.00232 122 16 H 1S -0.11633 -0.00003 0.00271 -0.35599 0.00008 123 2S 0.12901 -0.00003 -0.00081 0.11115 -0.00012 124 17 H 1S 0.15050 0.00007 -0.00284 0.36806 -0.00004 125 2S -0.13112 -0.00003 0.00160 -0.21191 0.00011 126 18 O 1S -0.00517 -0.01589 0.00531 -0.00608 -0.00302 127 2S -0.07045 -0.02062 0.07863 0.05170 0.21884 128 2PX 0.01935 0.07052 -0.00685 0.05549 0.00890 129 2PY -0.01936 0.02131 0.01175 0.00559 0.09149 130 2PZ -0.00096 -0.00512 -0.03123 0.04111 -0.03509 131 3S 0.19936 0.63125 -0.31987 -0.01859 -0.43813 132 3PX 0.02451 0.01323 -0.03154 -0.22763 0.02016 133 3PY 0.07005 0.14192 -0.09734 0.04722 -0.30783 134 3PZ -0.06881 -0.10045 0.12157 -0.16752 0.16897 135 4XX 0.11744 -0.19596 0.06288 -0.20756 0.23687 136 4YY 0.01176 0.00079 -0.01355 -0.00398 -0.08405 137 4ZZ -0.17231 0.11818 -0.01194 0.18625 -0.14121 138 4XY -0.11517 -0.07152 0.04424 -0.25535 -0.03453 139 4XZ 0.03319 0.09321 0.05282 -0.07997 0.10277 140 4YZ -0.14781 -0.11671 0.11269 -0.36635 0.23366 141 19 O 1S -0.00512 0.01589 -0.00523 -0.00616 0.00302 142 2S -0.07042 0.02071 -0.07939 0.05059 -0.21895 143 2PX 0.01916 -0.07049 0.00603 0.05563 -0.00896 144 2PY 0.01945 0.02129 0.01183 -0.00538 0.09148 145 2PZ -0.00082 0.00508 0.03065 0.04159 0.03507 146 3S 0.19762 -0.63137 0.32014 -0.01396 0.43830 147 3PX 0.02426 -0.01328 0.03489 -0.22734 -0.01990 148 3PY -0.06968 0.14189 -0.09663 -0.04877 -0.30776 149 3PZ -0.06889 0.10061 -0.11913 -0.16941 -0.16883 150 4XX 0.11751 0.19591 -0.05980 -0.20885 -0.23675 151 4YY 0.01174 -0.00080 0.01359 -0.00380 0.08391 152 4ZZ -0.17221 -0.11810 0.00917 0.18681 0.14123 153 4XY 0.11516 -0.07155 0.04040 0.25597 -0.03471 154 4XZ 0.03270 -0.09316 -0.05172 -0.08068 -0.10270 155 4YZ 0.14787 -0.11667 0.10714 0.36810 0.23336 156 20 C 1S -0.00004 -0.01651 0.01354 -0.00649 0.02631 157 2S 0.10184 -0.51797 0.09724 -0.11361 -0.34268 158 2PX 0.00948 0.02672 0.05822 0.00248 0.04466 159 2PY -0.04334 -0.04502 0.04149 0.01856 0.17486 160 2PZ -0.00178 -0.13848 0.00773 -0.00667 -0.07804 161 3S -0.09079 2.01155 -0.74720 0.22794 -0.76825 162 3PX 0.09495 -0.54644 0.14216 0.10046 0.58164 163 3PY 0.09782 -1.10524 0.30587 0.06677 0.76184 164 3PZ -0.12175 0.89497 -0.23332 0.15665 0.06716 165 4XX 0.05899 0.30080 -0.11466 -0.30667 -0.18082 166 4YY -0.05010 0.03298 -0.05469 0.03221 -0.26285 167 4ZZ -0.04718 -0.22415 0.15653 0.28755 0.53289 168 4XY -0.00016 0.04799 -0.09775 0.06630 -0.36026 169 4XZ 0.06304 0.00382 -0.03512 -0.08633 -0.03727 170 4YZ -0.04967 0.03186 -0.07168 0.01490 -0.21994 171 21 H 1S -0.02557 0.17688 -0.05278 -0.12067 -0.21531 172 2S -0.04508 0.36826 -0.09681 0.04119 -0.07307 173 22 C 1S 0.00001 0.01650 -0.01344 -0.00670 -0.02631 174 2S 0.10330 0.51799 -0.09573 -0.11481 0.34257 175 2PX 0.00927 -0.02677 -0.05826 0.00166 -0.04466 176 2PY 0.04336 -0.04506 0.04176 -0.01783 0.17481 177 2PZ -0.00143 0.13851 -0.00769 -0.00676 0.07800 178 3S -0.09646 -2.01136 0.74381 0.23928 0.76814 179 3PX 0.09626 0.54667 -0.14370 0.09790 -0.58182 180 3PY -0.10079 -1.10525 0.30682 -0.06154 0.76203 181 3PZ -0.12453 -0.89495 0.23099 0.15989 -0.06712 182 4XX 0.05868 -0.30088 0.11923 -0.30465 0.18114 183 4YY -0.05000 -0.03295 0.05423 0.03321 0.26278 184 4ZZ -0.04716 0.22419 -0.16077 0.28468 -0.53312 185 4XY 0.00006 0.04793 -0.09673 -0.06786 -0.36030 186 4XZ 0.06335 -0.00388 0.03648 -0.08589 0.03750 187 4YZ 0.04968 0.03189 -0.07148 -0.01598 -0.21999 188 23 H 1S -0.02590 -0.17699 0.05460 -0.11973 0.21552 189 2S -0.04612 -0.36826 0.09614 0.04274 0.07313 161 162 163 164 165 V V V V V Eigenvalues -- 2.45770 2.48408 2.52542 2.54762 2.59564 1 1 C 1S -0.05865 0.05519 -0.01962 -0.03939 -0.01020 2 2S -0.14214 1.11381 -0.20251 -1.14325 -0.05261 3 2PX 0.00048 -0.00345 -0.00075 -0.02151 0.02788 4 2PY -0.07998 -0.17179 0.03721 0.23407 -0.00460 5 2PZ 0.08605 -0.01867 0.11301 -0.01427 -0.00927 6 3S 1.75877 -3.37848 0.75880 2.62509 0.27761 7 3PX 0.11562 0.16591 -0.47061 0.23121 0.07449 8 3PY -0.47856 1.74095 -0.23612 -1.65066 -0.21595 9 3PZ 0.27144 -0.19210 0.29220 -0.05572 -0.08884 10 4XX -0.43215 -0.11482 -0.04144 0.14025 0.00581 11 4YY 0.41244 0.06510 0.05880 0.00918 -0.15355 12 4ZZ -0.01096 -0.13717 -0.02286 0.11063 0.16658 13 4XY -0.21678 -0.09733 -0.08574 0.06944 0.03006 14 4XZ -0.17314 -0.04106 -0.08554 -0.06850 -0.11185 15 4YZ -0.26379 0.00352 -0.17432 0.09130 0.05233 16 2 H 1S -0.35238 -0.07325 -0.10691 0.10033 0.09128 17 2S 0.15787 -0.30444 0.03516 0.38469 0.05881 18 3 C 1S 0.02385 0.02701 -0.01331 -0.01777 0.01005 19 2S 0.12856 -0.04951 -0.34417 -0.29331 0.05135 20 2PX -0.00658 -0.03654 0.05761 0.12535 0.05164 21 2PY 0.01642 0.14245 0.00617 -0.08394 -0.06731 22 2PZ 0.00060 0.01053 -0.04763 -0.07142 -0.03046 23 3S -0.81533 1.17480 0.89235 -0.62241 -0.32144 24 3PX 0.32438 -0.72965 -0.43750 0.30912 0.14082 25 3PY -0.14163 -0.17978 -0.13443 -0.21496 0.00295 26 3PZ -0.27844 0.74146 0.28257 -0.47992 -0.07387 27 4XX -0.09252 0.18369 0.11084 -0.04792 -0.02911 28 4YY 0.14262 -0.24903 -0.00186 0.13247 -0.04742 29 4ZZ -0.05295 0.12361 -0.02681 -0.04407 0.07927 30 4XY -0.05359 0.00599 0.10431 0.02748 0.07925 31 4XZ 0.34008 0.23907 -0.13153 -0.18027 0.01539 32 4YZ 0.09406 0.02210 -0.02102 0.03424 -0.02250 33 4 C 1S 0.02389 -0.02701 0.01329 0.01779 0.01010 34 2S 0.12881 0.04952 0.34431 0.29358 0.05185 35 2PX -0.00668 0.03655 -0.05776 -0.12530 0.05157 36 2PY -0.01659 0.14241 0.00609 -0.08370 0.06722 37 2PZ 0.00068 -0.01057 0.04772 0.07141 -0.03044 38 3S -0.81537 -1.17532 -0.89207 0.62201 -0.32318 39 3PX 0.32423 0.72985 0.43744 -0.30874 0.14133 40 3PY 0.14107 -0.17992 -0.13462 -0.21501 -0.00378 41 3PZ -0.27822 -0.74153 -0.28234 0.47969 -0.07417 42 4XX -0.09241 -0.18386 -0.11083 0.04790 -0.02916 43 4YY 0.14226 0.24917 0.00183 -0.13261 -0.04760 44 4ZZ -0.05271 -0.12361 0.02680 0.04418 0.07940 45 4XY 0.05364 0.00590 0.10452 0.02738 -0.07918 46 4XZ 0.34035 -0.23892 0.13130 0.18036 0.01573 47 4YZ -0.09420 0.02181 -0.02110 0.03450 0.02239 48 5 C 1S -0.05860 -0.05521 0.01964 0.03936 -0.01019 49 2S -0.14123 -1.11389 0.20244 1.14323 -0.05193 50 2PX 0.00059 0.00345 0.00064 0.02161 0.02794 51 2PY 0.08015 -0.17178 0.03707 0.23417 0.00477 52 2PZ 0.08581 0.01879 -0.11298 0.01403 -0.00933 53 3S 1.75542 3.37908 -0.75903 -2.62427 0.27688 54 3PX 0.11552 -0.16557 0.47031 -0.23138 0.07466 55 3PY 0.47701 1.74151 -0.23644 -1.65054 0.21538 56 3PZ 0.27071 0.19145 -0.29220 0.05620 -0.08892 57 4XX -0.43211 0.11441 0.04154 -0.14011 0.00559 58 4YY 0.41253 -0.06482 -0.05883 -0.00934 -0.15359 59 4ZZ -0.01123 0.13732 0.02279 -0.11066 0.16663 60 4XY 0.21670 -0.09724 -0.08585 0.06946 -0.02998 61 4XZ -0.17298 0.04105 0.08593 0.06830 -0.11186 62 4YZ 0.26334 0.00361 -0.17428 0.09115 -0.05220 63 6 H 1S -0.35234 0.07316 0.10687 -0.10024 0.09123 64 2S 0.15752 0.30463 -0.03519 -0.38485 0.05867 65 7 C 1S 0.03137 -0.03204 0.06553 0.01652 0.00386 66 2S 0.18503 -0.11693 0.54781 0.06177 -0.21674 67 2PX -0.06089 -0.01062 -0.06029 0.05185 0.02955 68 2PY -0.04560 -0.00662 0.10084 -0.03785 0.02342 69 2PZ 0.08592 -0.13461 -0.04720 0.13304 0.11100 70 3S -0.94532 2.10743 -2.53870 -1.51445 0.01554 71 3PX -0.04701 0.50693 0.72335 -0.93518 -0.18893 72 3PY -0.10222 -0.37099 0.79884 0.38529 -0.08588 73 3PZ 0.59650 -0.57888 1.12156 0.09761 -0.17951 74 4XX 0.17566 -0.04496 0.04940 0.03605 0.08202 75 4YY 0.11114 0.07264 -0.27158 0.06466 0.01284 76 4ZZ -0.29210 -0.03308 0.18730 -0.09771 -0.01346 77 4XY 0.02201 -0.11207 0.33925 -0.00855 -0.04148 78 4XZ 0.34621 -0.08221 0.49396 -0.28396 0.00626 79 4YZ 0.11337 0.02085 -0.08264 -0.15312 0.04795 80 8 H 1S 0.07455 -0.13879 0.53842 -0.12391 -0.10103 81 2S -0.02573 0.22298 -0.05096 -0.20399 0.07492 82 9 H 1S -0.12315 -0.06390 -0.35490 0.36412 0.02307 83 2S -0.05680 -0.15117 -0.21242 0.21358 0.14465 84 10 C 1S 0.03126 0.03206 -0.06555 -0.01653 0.00385 85 2S 0.18421 0.11702 -0.54772 -0.06187 -0.21711 86 2PX -0.06083 0.01059 0.06030 -0.05190 0.02957 87 2PY 0.04574 -0.00653 0.10081 -0.03784 -0.02338 88 2PZ 0.08582 0.13466 0.04705 -0.13301 0.11100 89 3S -0.94048 -2.10783 2.53889 1.51461 0.01703 90 3PX -0.04640 -0.50695 -0.72337 0.93537 -0.18880 91 3PY 0.10386 -0.37082 0.79836 0.38519 0.08632 92 3PZ 0.59479 0.57930 -1.12167 -0.09778 -0.17974 93 4XX 0.17522 0.04506 -0.04970 -0.03593 0.08206 94 4YY 0.11135 -0.07257 0.27155 -0.06482 0.01280 95 4ZZ -0.29184 0.03294 -0.18703 0.09779 -0.01336 96 4XY -0.02188 -0.11193 0.33896 -0.00852 0.04148 97 4XZ 0.34616 0.08236 -0.49430 0.28396 0.00635 98 4YZ -0.11378 0.02085 -0.08289 -0.15300 -0.04820 99 11 H 1S 0.07455 0.13871 -0.53837 0.12405 -0.10105 100 2S -0.02559 -0.22292 0.05085 0.20383 0.07492 101 12 H 1S -0.12342 0.06391 0.35491 -0.36418 0.02285 102 2S -0.05660 0.15114 0.21230 -0.21368 0.14465 103 13 H 1S 0.21075 0.17256 -0.07874 -0.09318 -0.02240 104 2S -0.10904 0.21073 0.15221 -0.05141 -0.00948 105 14 H 1S 0.21086 -0.17243 0.07875 0.09304 -0.02222 106 2S -0.10911 -0.21079 -0.15218 0.05124 -0.00974 107 15 C 1S 0.00489 0.00000 0.00000 -0.00004 0.08207 108 2S -0.17574 -0.00006 0.00019 0.00005 -0.29226 109 2PX -0.07226 -0.00003 0.00005 0.00014 -0.37347 110 2PY 0.00000 -0.05185 0.01258 0.06096 0.00005 111 2PZ 0.02391 0.00001 -0.00001 -0.00015 0.35318 112 3S 0.08153 0.00005 -0.00024 0.00105 -2.19263 113 3PX 0.14447 0.00013 -0.00018 0.00055 -0.93032 114 3PY -0.00001 -0.15562 0.09835 0.12604 0.00007 115 3PZ 0.07505 0.00003 0.00003 -0.00022 0.48169 116 4XX -0.13669 -0.00006 -0.00002 -0.00004 0.01564 117 4YY 0.03580 -0.00008 -0.00003 -0.00009 0.08314 118 4ZZ 0.16602 0.00014 -0.00003 0.00008 0.07611 119 4XY -0.00003 -0.24302 -0.10759 -0.00709 0.00000 120 4XZ 0.00047 -0.00005 -0.00002 -0.00037 0.61928 121 4YZ -0.00006 -0.09493 -0.24703 -0.21534 -0.00016 122 16 H 1S 0.08118 0.00005 0.00001 0.00009 -0.06755 123 2S 0.04618 0.00005 -0.00005 0.00001 0.04209 124 17 H 1S -0.10827 -0.00012 0.00000 -0.00015 0.12039 125 2S -0.01726 0.00002 0.00003 0.00001 0.08697 126 18 O 1S 0.00246 0.00367 -0.02152 -0.00162 -0.05760 127 2S -0.04997 -0.04516 0.00197 -0.11988 -0.89118 128 2PX -0.00180 -0.01289 0.08152 -0.02556 0.01338 129 2PY -0.01828 0.00593 0.00352 -0.02695 -0.10440 130 2PZ -0.01776 -0.04421 0.04357 0.00887 -0.01286 131 3S 0.05201 0.52804 0.65062 0.00814 2.90859 132 3PX 0.00685 0.32696 -0.05688 -0.08506 0.18661 133 3PY 0.04877 0.02813 0.22685 0.11386 1.25923 134 3PZ 0.02466 0.08394 -0.19455 0.03248 -0.02535 135 4XX -0.01141 0.35130 0.01596 0.19026 -0.27132 136 4YY 0.05019 -0.08911 0.06263 0.12335 0.42579 137 4ZZ -0.01693 -0.25500 -0.19830 -0.30739 -0.43101 138 4XY 0.02966 -0.04802 -0.04322 0.06042 0.06244 139 4XZ 0.01711 0.36098 0.01631 -0.05118 -0.25239 140 4YZ 0.07900 -0.00480 -0.17498 -0.05367 0.03648 141 19 O 1S 0.00247 -0.00367 0.02150 0.00168 -0.05758 142 2S -0.04999 0.04518 -0.00207 0.12057 -0.89085 143 2PX -0.00186 0.01287 -0.08157 0.02553 0.01336 144 2PY 0.01828 0.00593 0.00349 -0.02704 0.10439 145 2PZ -0.01782 0.04422 -0.04357 -0.00888 -0.01285 146 3S 0.05176 -0.52813 -0.65018 -0.01061 2.90755 147 3PX 0.00692 -0.32699 0.05698 0.08500 0.18660 148 3PY -0.04867 0.02807 0.22682 0.11499 -1.25885 149 3PZ 0.02494 -0.08385 0.19474 -0.03238 -0.02556 150 4XX -0.01125 -0.35116 -0.01597 -0.18983 -0.27147 151 4YY 0.05018 0.08909 -0.06276 -0.12380 0.42564 152 4ZZ -0.01704 0.25490 0.19829 0.30776 -0.43066 153 4XY -0.02968 -0.04804 -0.04320 0.06043 -0.06240 154 4XZ 0.01728 -0.36098 -0.01619 0.05140 -0.25235 155 4YZ -0.07912 -0.00505 -0.17511 -0.05385 -0.03636 156 20 C 1S 0.00084 -0.04535 -0.01891 0.03863 0.03192 157 2S -0.08043 -0.86172 -0.23211 0.69514 0.06552 158 2PX -0.04684 0.07622 0.01125 -0.07897 0.18799 159 2PY 0.00235 -0.08225 -0.03959 0.03016 -0.13895 160 2PZ -0.01927 -0.15279 -0.08763 0.09549 -0.06374 161 3S 0.01112 3.33605 1.62344 -2.45116 -0.67490 162 3PX 0.06265 0.05070 -0.84797 -0.37565 0.37071 163 3PY -0.00961 -1.23946 -1.27549 0.81929 0.22492 164 3PZ 0.00000 1.38222 0.86049 -0.66355 -0.52247 165 4XX 0.04763 -0.13482 0.03201 -0.25007 -0.10004 166 4YY -0.01031 0.07620 0.06256 -0.03132 0.09922 167 4ZZ -0.01692 0.20533 -0.06033 0.18294 0.02378 168 4XY 0.00125 0.19851 0.18566 0.34217 -0.05727 169 4XZ 0.04734 0.10395 -0.10524 -0.24367 0.35627 170 4YZ 0.03052 0.25172 0.10405 0.25031 0.01612 171 21 H 1S 0.01677 0.07428 0.19538 0.04959 0.02555 172 2S 0.00587 0.35319 0.47596 -0.12110 -0.20538 173 22 C 1S 0.00086 0.04534 0.01890 -0.03864 0.03191 174 2S -0.08038 0.86158 0.23221 -0.69494 0.06506 175 2PX -0.04675 -0.07622 -0.01124 0.07882 0.18807 176 2PY -0.00239 -0.08223 -0.03961 0.03018 0.13899 177 2PZ -0.01925 0.15275 0.08763 -0.09545 -0.06377 178 3S 0.01046 -3.33586 -1.62376 2.45138 -0.67436 179 3PX 0.06317 -0.05036 0.84798 0.37511 0.37179 180 3PY 0.00909 -1.23935 -1.27513 0.81929 -0.22494 181 3PZ -0.00025 -1.38219 -0.86033 0.66369 -0.52266 182 4XX 0.04753 0.13505 -0.03211 0.25011 -0.09997 183 4YY -0.01040 -0.07625 -0.06262 0.03121 0.09924 184 4ZZ -0.01670 -0.20546 0.06046 -0.18296 0.02377 185 4XY -0.00129 0.19853 0.18564 0.34204 0.05761 186 4XZ 0.04740 -0.10380 0.10518 0.24331 0.35652 187 4YZ -0.03062 0.25182 0.10409 0.25045 -0.01576 188 23 H 1S 0.01672 -0.07426 -0.19534 -0.04967 0.02536 189 2S 0.00568 -0.35318 -0.47577 0.12117 -0.20556 166 167 168 169 170 V V V V V Eigenvalues -- 2.62920 2.67331 2.69126 2.69857 2.70413 1 1 C 1S -0.05643 -0.04417 -0.02702 -0.00356 0.01307 2 2S 0.03507 -0.56516 -0.10331 -0.04826 -0.23210 3 2PX 0.18105 0.08554 0.10058 -0.17888 0.13135 4 2PY -0.14636 0.04954 -0.05392 0.05637 0.07802 5 2PZ -0.10865 -0.08218 -0.09881 0.25061 -0.13720 6 3S 1.46515 2.96944 1.32665 -0.12708 0.67611 7 3PX 0.35806 0.41349 0.38717 -0.59183 0.13532 8 3PY -0.69157 -1.64893 -0.63984 0.01398 -0.56721 9 3PZ -0.10442 -0.15859 0.15558 0.84680 -0.21758 10 4XX 0.04016 -0.15192 0.15529 -0.20848 0.34432 11 4YY -0.38826 0.14026 0.08088 -0.24048 0.10052 12 4ZZ 0.27724 0.07392 -0.15992 0.39367 -0.34918 13 4XY -0.19206 -0.15506 -0.13682 0.42450 -0.03976 14 4XZ -0.64501 -0.16883 -0.11379 0.03172 -0.02848 15 4YZ 0.18005 0.14387 -0.15791 -0.50591 0.02110 16 2 H 1S 0.20464 -0.02958 -0.04108 0.13525 -0.01389 17 2S 0.05608 0.29571 0.22403 -0.06155 0.14323 18 3 C 1S 0.03779 0.08039 0.02050 -0.02261 0.05438 19 2S -0.03620 0.33280 0.07755 0.08573 0.06545 20 2PX 0.27036 0.07782 0.03019 -0.15260 0.01616 21 2PY -0.27469 0.19317 -0.07204 0.02704 0.26771 22 2PZ -0.20455 -0.03997 -0.04074 0.14947 -0.02755 23 3S -1.01939 -4.59402 -1.08583 0.90979 -2.20666 24 3PX 0.45744 1.32222 0.47223 -0.32540 0.50675 25 3PY -0.04730 1.55990 -0.03445 0.38659 0.85863 26 3PZ -0.41344 -1.29913 -0.69424 0.27599 -0.36648 27 4XX -0.08531 0.09877 0.14121 0.13250 0.37168 28 4YY -0.08729 -0.45453 0.11825 -0.20709 -0.51251 29 4ZZ 0.15954 0.29865 -0.20970 0.17999 0.15025 30 4XY 0.32412 -0.14143 0.08291 -0.09009 -0.12885 31 4XZ 0.25170 0.37228 0.24288 -0.38863 0.10822 32 4YZ -0.24595 0.30760 -0.25977 0.12283 -0.28579 33 4 C 1S 0.03777 -0.08040 -0.02043 -0.02247 -0.05446 34 2S -0.03626 -0.33272 -0.07775 0.08591 -0.06522 35 2PX 0.27040 -0.07795 -0.02970 -0.15257 -0.01667 36 2PY 0.27479 0.19312 -0.07189 -0.02795 0.26759 37 2PZ -0.20469 0.03998 0.04031 0.14947 0.02794 38 3S -1.01943 4.59452 1.08296 0.90353 2.20975 39 3PX 0.45777 -1.32247 -0.47119 -0.32431 -0.50787 40 3PY 0.04778 1.56024 -0.03304 -0.38986 0.85752 41 3PZ -0.41382 1.29871 0.69338 0.27597 0.36699 42 4XX -0.08545 -0.09867 -0.14162 0.13316 -0.37123 43 4YY -0.08681 0.45467 -0.11785 -0.20901 0.51171 44 4ZZ 0.15922 -0.29885 0.20939 0.18114 -0.14958 45 4XY -0.32415 -0.14147 0.08249 0.09059 -0.12859 46 4XZ 0.25177 -0.37241 -0.24173 -0.38879 -0.10937 47 4YZ 0.24612 0.30718 -0.25923 -0.12275 -0.28647 48 5 C 1S -0.05646 0.04418 0.02701 -0.00349 -0.01308 49 2S 0.03440 0.56519 0.10349 -0.04920 0.23197 50 2PX 0.18107 -0.08565 -0.10005 -0.17872 -0.13190 51 2PY 0.14625 0.04953 -0.05367 -0.05669 0.07787 52 2PZ -0.10877 0.08227 0.09811 0.25050 0.13792 53 3S 1.46676 -2.96989 -1.32588 -0.12608 -0.67669 54 3PX 0.35833 -0.41373 -0.38541 -0.59216 -0.13721 55 3PY 0.69233 -1.64914 -0.63981 -0.01229 -0.56723 56 3PZ -0.10474 0.15951 -0.15783 0.84587 0.22060 57 4XX 0.04031 0.15185 -0.15474 -0.20806 -0.34493 58 4YY -0.38836 -0.14017 -0.08035 -0.23999 -0.10119 59 4ZZ 0.27745 -0.07396 0.15898 0.39293 0.35026 60 4XY 0.19175 -0.15516 -0.13551 -0.42463 -0.04108 61 4XZ -0.64508 0.16903 0.11358 0.03194 0.02868 62 4YZ -0.17976 0.14413 -0.15926 0.50568 0.02286 63 6 H 1S 0.20468 0.02955 0.04069 0.13532 0.01430 64 2S 0.05630 -0.29576 -0.22387 -0.06143 -0.14342 65 7 C 1S 0.02314 0.03649 -0.03988 0.03983 0.00039 66 2S 0.02349 -0.06186 0.00659 -0.05528 0.23716 67 2PX -0.04894 -0.02102 0.00834 -0.06283 0.00556 68 2PY -0.11809 0.07544 -0.20446 -0.08118 0.04926 69 2PZ 0.11297 0.10350 0.03760 0.18808 -0.07844 70 3S -0.44796 -1.56490 0.43226 -0.77332 -0.81685 71 3PX 0.02579 -0.18850 -0.30844 -0.07419 0.19715 72 3PY 0.05990 0.57169 -0.54259 -0.19945 0.61406 73 3PZ 0.32484 0.29544 0.24790 0.43763 0.07485 74 4XX 0.20413 0.21214 -0.32929 0.21712 -0.10002 75 4YY -0.04383 -0.25023 0.60103 0.12854 -0.10849 76 4ZZ -0.10841 0.15438 -0.37223 -0.28941 0.11349 77 4XY 0.00193 -0.02439 0.09273 -0.07624 0.14313 78 4XZ -0.01365 -0.01742 0.05275 0.15117 -0.20699 79 4YZ 0.19609 0.02034 -0.13521 0.24591 -0.38036 80 8 H 1S -0.02360 -0.00449 0.10090 -0.03590 0.12596 81 2S 0.02456 -0.03367 -0.16069 -0.04709 0.01086 82 9 H 1S -0.05831 0.01945 0.08612 -0.02864 0.11721 83 2S -0.06585 0.02567 -0.00571 -0.02830 -0.14774 84 10 C 1S 0.02309 -0.03648 0.03977 0.03997 -0.00026 85 2S 0.02319 0.06174 -0.00639 -0.05444 -0.23723 86 2PX -0.04887 0.02102 -0.00816 -0.06286 -0.00574 87 2PY 0.11827 0.07537 -0.20467 0.08059 0.04953 88 2PZ 0.11306 -0.10348 -0.03805 0.18782 0.07894 89 3S -0.44714 1.56490 -0.43009 -0.77865 0.81425 90 3PX 0.02467 0.18832 0.30871 -0.07296 -0.19735 91 3PY -0.05911 0.57168 -0.54327 0.19608 0.61467 92 3PZ 0.32451 -0.29566 -0.24883 0.43764 -0.07363 93 4XX 0.20408 -0.21212 0.32872 0.21781 0.10064 94 4YY -0.04353 0.25031 -0.60150 0.12648 0.10867 95 4ZZ -0.10864 -0.15444 0.37309 -0.28800 -0.11410 96 4XY -0.00186 -0.02442 0.09254 0.07615 0.14338 97 4XZ -0.01398 0.01754 -0.05317 0.15041 0.20732 98 4YZ -0.19607 0.02014 -0.13415 -0.24545 -0.38116 99 11 H 1S -0.02399 0.00454 -0.10076 -0.03572 -0.12600 100 2S 0.02441 0.03352 0.16073 -0.04664 -0.01097 101 12 H 1S -0.05797 -0.01946 -0.08608 -0.02849 -0.11725 102 2S -0.06553 -0.02562 0.00575 -0.02866 0.14760 103 13 H 1S -0.09868 0.19301 -0.03145 -0.12352 -0.02695 104 2S -0.09394 -0.59581 -0.13760 0.10442 -0.15622 105 14 H 1S -0.09874 -0.19303 0.03179 -0.12340 0.02656 106 2S -0.09393 0.59588 0.13729 0.10396 0.15651 107 15 C 1S -0.01654 0.00002 0.00001 -0.00569 -0.00003 108 2S -0.03449 -0.00004 0.00006 -0.02951 0.00001 109 2PX 0.05115 -0.00008 -0.00003 0.01264 0.00010 110 2PY 0.00001 0.28061 0.22971 0.00040 -0.08154 111 2PZ -0.06787 0.00010 0.00008 -0.03312 -0.00012 112 3S 0.56110 -0.00058 -0.00036 0.18137 0.00078 113 3PX 0.28594 -0.00019 -0.00025 0.20467 0.00035 114 3PY -0.00003 0.38964 0.32635 0.00061 -0.15288 115 3PZ -0.11491 0.00008 -0.00002 -0.00576 -0.00004 116 4XX 0.02365 0.00004 0.00001 0.06734 -0.00010 117 4YY -0.05742 -0.00007 0.00000 -0.13674 0.00014 118 4ZZ 0.02743 0.00008 -0.00005 0.09642 -0.00005 119 4XY -0.00002 0.33567 0.27197 0.00049 -0.10732 120 4XZ -0.15439 0.00010 0.00011 -0.10098 -0.00013 121 4YZ -0.00001 -0.27363 -0.22844 -0.00049 0.11982 122 16 H 1S 0.01172 -0.00001 -0.00003 0.00833 0.00005 123 2S 0.01876 0.00002 -0.00007 0.07072 0.00001 124 17 H 1S -0.04655 -0.00001 0.00005 -0.06897 -0.00006 125 2S -0.04125 0.00011 0.00008 0.00515 -0.00011 126 18 O 1S 0.01666 -0.03029 -0.02187 -0.00962 0.00114 127 2S 0.19366 -0.24013 -0.12919 0.02074 0.01828 128 2PX -0.00723 0.02363 0.03109 0.01275 -0.01046 129 2PY 0.02052 -0.00371 0.00255 0.01713 -0.00921 130 2PZ -0.01238 -0.00239 -0.01015 0.00311 0.02244 131 3S -0.71405 0.70132 0.39783 0.03785 0.00166 132 3PX -0.07890 -0.13577 -0.18184 0.05205 0.13068 133 3PY -0.27178 0.33379 0.20888 -0.06871 -0.02744 134 3PZ 0.06810 0.02846 0.07203 -0.09574 -0.14484 135 4XX 0.06456 -0.12507 -0.11649 0.08110 0.00556 136 4YY -0.07939 0.15912 0.12489 -0.17676 -0.09081 137 4ZZ 0.10153 -0.14350 -0.07770 0.04083 0.05805 138 4XY -0.05233 -0.06543 -0.10893 0.01707 0.06354 139 4XZ 0.07394 -0.23181 -0.14946 -0.14235 -0.05367 140 4YZ 0.01988 0.05949 0.07124 -0.00649 -0.03591 141 19 O 1S 0.01668 0.03026 0.02189 -0.00957 -0.00112 142 2S 0.19371 0.23979 0.12914 0.02099 -0.01785 143 2PX -0.00726 -0.02361 -0.03113 0.01262 0.01048 144 2PY -0.02051 -0.00370 0.00252 -0.01710 -0.00920 145 2PZ -0.01243 0.00235 0.01015 0.00319 -0.02242 146 3S -0.71481 -0.70016 -0.39787 0.03714 -0.00296 147 3PX -0.07910 0.13576 0.18163 0.05301 -0.13060 148 3PY 0.27189 0.33335 0.20887 0.06931 -0.02696 149 3PZ 0.06844 -0.02828 -0.07165 -0.09635 0.14458 150 4XX 0.06468 0.12505 0.11641 0.08149 -0.00548 151 4YY -0.07930 -0.15912 -0.12466 -0.17736 0.09064 152 4ZZ 0.10143 0.14342 0.07766 0.04114 -0.05792 153 4XY 0.05226 -0.06542 -0.10870 -0.01754 0.06329 154 4XZ 0.07402 0.23159 0.14964 -0.14219 0.05378 155 4YZ -0.01999 0.05931 0.07103 0.00670 -0.03567 156 20 C 1S -0.00651 0.02317 0.03308 0.00835 -0.03893 157 2S -0.09332 0.14484 0.07937 -0.04387 -0.03843 158 2PX -0.10761 -0.12288 -0.04326 0.05344 -0.04672 159 2PY 0.01163 0.18325 0.20370 -0.02906 -0.19157 160 2PZ 0.00837 0.07201 0.04024 -0.05667 0.00746 161 3S 0.30599 -1.06889 -1.26798 -0.16054 1.28743 162 3PX -0.04133 -0.03703 0.09448 0.05467 -0.04575 163 3PY 0.07669 0.67196 0.83850 -0.06528 -0.64966 164 3PZ 0.08486 -0.36173 -0.29282 -0.00860 0.07196 165 4XX 0.04620 0.21035 0.29492 -0.00847 -0.18439 166 4YY -0.02359 -0.37412 -0.43865 0.01003 0.41825 167 4ZZ 0.01197 0.09796 0.10678 0.00890 -0.22276 168 4XY 0.02947 -0.04335 -0.02389 0.08124 -0.09159 169 4XZ -0.11390 -0.16429 -0.00660 0.03888 -0.10109 170 4YZ -0.00207 -0.01216 0.13437 -0.05620 -0.14862 171 21 H 1S -0.06026 -0.02855 0.09010 -0.01185 -0.13230 172 2S -0.00904 -0.18206 -0.23693 0.07754 0.10756 173 22 C 1S -0.00644 -0.02317 -0.03310 0.00814 0.03893 174 2S -0.09269 -0.14493 -0.07935 -0.04416 0.03818 175 2PX -0.10761 0.12293 0.04309 0.05333 0.04671 176 2PY -0.01173 0.18334 0.20364 0.03018 -0.19166 177 2PZ 0.00844 -0.07203 -0.04011 -0.05673 -0.00752 178 3S 0.30262 1.06887 1.26841 -0.15370 -1.28730 179 3PX -0.04106 0.03710 -0.09475 0.05425 0.04583 180 3PY -0.07805 0.67180 0.83844 0.06903 -0.64952 181 3PZ 0.08366 0.36156 0.29293 -0.00767 -0.07173 182 4XX 0.04608 -0.21041 -0.29479 -0.00991 0.18434 183 4YY -0.02374 0.37414 0.43855 0.01243 -0.41812 184 4ZZ 0.01221 -0.09790 -0.10677 0.00809 0.22273 185 4XY -0.02959 -0.04349 -0.02386 -0.08105 -0.09155 186 4XZ -0.11400 0.16441 0.00641 0.03843 0.10101 187 4YZ 0.00196 -0.01215 0.13424 0.05697 -0.14858 188 23 H 1S -0.06029 0.02854 -0.09002 -0.01258 0.13223 189 2S -0.00940 0.18191 0.23678 0.07839 -0.10733 171 172 173 174 175 V V V V V Eigenvalues -- 2.73699 2.75653 2.83401 2.84922 2.85997 1 1 C 1S -0.00266 -0.09465 0.00778 -0.04368 -0.01222 2 2S -0.02942 -1.13338 0.24563 -0.84448 -0.07224 3 2PX 0.03274 0.16033 -0.00552 0.04559 0.01117 4 2PY -0.00922 0.02841 -0.03853 0.09004 -0.00389 5 2PZ -0.05492 0.00103 -0.03209 -0.12170 -0.02464 6 3S 0.16579 5.54126 -0.56411 2.66211 0.52111 7 3PX 0.13009 0.23257 0.05599 0.04204 0.11236 8 3PY -0.00316 -2.59772 0.28893 -1.39555 -0.23636 9 3PZ -0.30072 0.38429 0.03920 -0.23393 -0.25390 10 4XX 0.06609 -0.16668 0.01072 0.22803 0.03363 11 4YY 0.06104 0.19971 -0.00854 0.07773 0.00205 12 4ZZ -0.10230 0.25631 -0.08446 -0.06341 -0.02186 13 4XY -0.10608 -0.21872 -0.00811 -0.00142 -0.06243 14 4XZ 0.01309 -0.30931 0.01196 0.00403 -0.04581 15 4YZ 0.11130 -0.06986 -0.00361 0.15054 0.06058 16 2 H 1S -0.05937 -0.12704 0.00996 -0.01857 -0.00866 17 2S 0.02742 0.59870 -0.07975 0.25650 0.06798 18 3 C 1S 0.00706 0.05736 -0.00226 0.02094 0.01167 19 2S 0.03007 0.35928 0.06172 0.06731 0.11765 20 2PX 0.02835 0.13607 -0.02762 0.06868 0.02981 21 2PY 0.00051 -0.12471 0.00889 -0.01273 -0.04278 22 2PZ -0.04082 -0.09898 0.00623 -0.04892 -0.03918 23 3S -0.37073 -4.50613 0.20802 -2.12861 -0.55591 24 3PX 0.12074 1.70101 -0.07964 0.82197 0.23543 25 3PY -0.14789 0.99353 -0.01889 0.43442 -0.06427 26 3PZ -0.04865 -1.68516 0.07325 -0.79649 -0.11315 27 4XX -0.03845 -0.16592 0.02332 0.03553 -0.05376 28 4YY 0.04618 0.16401 -0.02477 -0.01934 0.00309 29 4ZZ -0.04561 0.00913 -0.04287 -0.02369 0.00960 30 4XY 0.01481 0.01189 -0.01530 -0.02888 0.02426 31 4XZ 0.09868 0.38109 0.03178 0.11696 0.07171 32 4YZ -0.01600 0.16239 -0.04450 0.00795 -0.01771 33 4 C 1S 0.00714 -0.05736 0.00228 -0.02096 0.01159 34 2S 0.03069 -0.35914 -0.06167 -0.06749 0.11728 35 2PX 0.02858 -0.13609 0.02768 -0.06875 0.02961 36 2PY -0.00013 -0.12464 0.00894 -0.01275 0.04274 37 2PZ -0.04098 0.09902 -0.00629 0.04900 -0.03905 38 3S -0.37759 4.50610 -0.20854 2.12978 -0.54876 39 3PX 0.12355 -1.70096 0.07984 -0.82240 0.23274 40 3PY 0.14673 0.99411 -0.01885 0.43450 0.06587 41 3PZ -0.05171 1.68470 -0.07336 0.79650 -0.11065 42 4XX -0.03898 0.16595 -0.02337 -0.03541 -0.05376 43 4YY 0.04682 -0.16396 0.02475 0.01931 0.00313 44 4ZZ -0.04570 -0.00926 0.04292 0.02368 0.00957 45 4XY -0.01496 0.01171 -0.01534 -0.02888 -0.02435 46 4XZ 0.09939 -0.38108 -0.03169 -0.11706 0.07134 47 4YZ 0.01550 0.16250 -0.04445 0.00794 0.01788 48 5 C 1S -0.00284 0.09464 -0.00779 0.04370 -0.01208 49 2S -0.03106 1.13339 -0.24559 0.84460 -0.06966 50 2PX 0.03296 -0.16033 0.00553 -0.04562 0.01103 51 2PY 0.00924 0.02843 -0.03850 0.09011 0.00412 52 2PZ -0.05485 -0.00108 0.03208 0.12168 -0.02445 53 3S 0.17502 -5.54095 0.56441 -2.66301 0.51223 54 3PX 0.13078 -0.23276 -0.05574 -0.04244 0.11235 55 3PY 0.00727 -2.59795 0.28917 -1.39612 0.23180 56 3PZ -0.29999 -0.38324 -0.03951 0.23492 -0.25373 57 4XX 0.06546 0.16684 -0.01073 -0.22804 0.03324 58 4YY 0.06124 -0.19992 0.00855 -0.07764 0.00170 59 4ZZ -0.10150 -0.25631 0.08445 0.06334 -0.02190 60 4XY 0.10651 -0.21865 -0.00802 -0.00150 0.06234 61 4XZ 0.01249 0.30936 -0.01209 -0.00396 -0.04571 62 4YZ -0.11120 -0.06990 -0.00365 0.15073 -0.06035 63 6 H 1S -0.05956 0.12707 -0.00994 0.01851 -0.00853 64 2S 0.02842 -0.59875 0.07983 -0.25672 0.06706 65 7 C 1S -0.01256 0.04813 -0.00919 -0.00097 -0.00817 66 2S -0.04437 0.38405 -0.01052 -0.13563 0.04164 67 2PX 0.02486 -0.07641 0.00394 0.02552 -0.02060 68 2PY 0.03273 -0.12073 0.00624 0.05022 -0.01395 69 2PZ -0.03472 0.21659 -0.03269 0.08404 -0.00865 70 3S 0.29204 -3.30892 0.37325 -0.73291 0.07311 71 3PX -0.03249 -0.30421 0.04492 -0.48029 0.05283 72 3PY 0.04479 0.09455 -0.08051 0.23381 0.08208 73 3PZ -0.15228 1.28567 -0.10425 -0.07069 0.01696 74 4XX -0.04708 -0.00138 -0.02814 0.04996 -0.02619 75 4YY -0.02869 0.33427 -0.00146 -0.16100 -0.03529 76 4ZZ 0.07341 -0.35936 0.00833 0.14074 0.00769 77 4XY 0.02149 -0.02143 0.00259 0.08710 0.02725 78 4XZ -0.01709 0.15215 -0.01273 -0.03127 0.02584 79 4YZ -0.05988 0.07835 -0.02327 -0.06348 -0.01379 80 8 H 1S 0.00446 0.17637 -0.01473 -0.01997 0.02031 81 2S -0.03973 0.07170 0.02143 -0.11109 0.00081 82 9 H 1S -0.00176 0.12348 -0.00691 0.05949 -0.02994 83 2S 0.03819 0.01682 -0.02119 0.19951 -0.03040 84 10 C 1S -0.01250 -0.04813 0.00918 0.00097 -0.00819 85 2S -0.04399 -0.38420 0.01061 0.13553 0.04170 86 2PX 0.02474 0.07644 -0.00396 -0.02551 -0.02060 87 2PY -0.03238 -0.12086 0.00629 0.05015 0.01398 88 2PZ -0.03425 -0.21650 0.03267 -0.08402 -0.00896 89 3S 0.28751 3.30884 -0.37319 0.73287 0.07654 90 3PX -0.03328 0.30401 -0.04485 0.48018 0.05395 91 3PY -0.04437 0.09419 -0.08058 0.23407 -0.08163 92 3PZ -0.15012 -1.28578 0.10435 0.07036 0.01629 93 4XX -0.04715 0.00140 0.02813 -0.04991 -0.02627 94 4YY -0.02769 -0.33421 0.00141 0.16097 -0.03515 95 4ZZ 0.07252 0.35934 -0.00834 -0.14072 0.00760 96 4XY -0.02135 -0.02149 0.00259 0.08712 -0.02705 97 4XZ -0.01662 -0.15217 0.01275 0.03125 0.02578 98 4YZ 0.05954 0.07865 -0.02328 -0.06361 0.01375 99 11 H 1S 0.00471 -0.17640 0.01473 0.01993 0.02021 100 2S -0.03972 -0.07168 -0.02140 0.11116 0.00100 101 12 H 1S -0.00161 -0.12345 0.00689 -0.05945 -0.03009 102 2S 0.03831 -0.01673 0.02113 -0.19940 -0.03084 103 13 H 1S 0.05506 0.11365 0.01001 0.00784 0.03108 104 2S -0.00614 -0.59117 0.01290 -0.27291 -0.03300 105 14 H 1S 0.05528 -0.11367 -0.00999 -0.00792 0.03100 106 2S -0.00715 0.59113 -0.01293 0.27292 -0.03211 107 15 C 1S 0.05019 0.00007 -0.00005 0.00009 -0.08411 108 2S -0.04145 -0.00003 0.00007 -0.00020 0.16540 109 2PX -0.15198 -0.00020 0.00016 -0.00028 0.28439 110 2PY -0.00001 -0.31231 -0.32835 -0.53530 -0.00033 111 2PZ 0.14394 0.00019 -0.00019 0.00023 -0.25355 112 3S -1.27352 -0.00183 0.00124 -0.00205 2.03669 113 3PX -0.21065 -0.00051 0.00027 -0.00060 0.43748 114 3PY -0.00001 -0.34076 -0.35577 -0.33127 -0.00010 115 3PZ 0.09250 0.00011 -0.00020 0.00023 -0.31552 116 4XX 0.42435 0.00043 -0.00020 0.00022 -0.26755 117 4YY -0.74790 -0.00076 0.00030 -0.00042 0.46984 118 4ZZ 0.40023 0.00040 -0.00015 0.00030 -0.28430 119 4XY 0.00007 -0.34053 -0.20921 -0.47270 -0.00037 120 4XZ -0.01546 0.00006 -0.00012 0.00018 -0.18938 121 4YZ -0.00013 0.25473 0.25337 0.34951 0.00028 122 16 H 1S -0.08439 -0.00009 0.00001 0.00000 -0.00538 123 2S 0.17875 0.00013 -0.00008 0.00003 -0.13108 124 17 H 1S -0.06425 0.00002 -0.00001 0.00010 -0.04337 125 2S 0.23652 0.00026 -0.00012 0.00015 -0.14867 126 18 O 1S -0.05217 0.01489 0.03213 0.02768 -0.00568 127 2S -0.46901 0.35442 0.05443 0.86444 -0.06374 128 2PX 0.00106 -0.00229 -0.03829 0.04645 -0.06093 129 2PY 0.05348 -0.00391 -0.02761 0.04399 0.05838 130 2PZ -0.00238 0.02428 0.02734 -0.00989 0.04421 131 3S 1.72169 -1.11189 -0.43282 -2.95727 0.22641 132 3PX 0.16212 -0.06182 0.21097 -0.62061 1.11490 133 3PY 0.37171 -0.34572 -0.08673 -0.98599 -0.37560 134 3PZ -0.06080 -0.09176 -0.14282 0.13905 -0.84265 135 4XX 0.21276 0.04170 -0.04612 -0.03831 0.28988 136 4YY -0.39479 -0.15499 0.15080 -0.24853 -0.33578 137 4ZZ -0.05541 0.08905 0.08025 0.26159 0.07928 138 4XY -0.19322 0.12599 0.41864 0.03693 0.63598 139 4XZ -0.58557 0.08019 0.19643 0.16428 -0.25338 140 4YZ 0.18173 -0.11976 -0.27016 -0.14617 -0.48913 141 19 O 1S -0.05218 -0.01499 -0.03213 -0.02766 -0.00570 142 2S -0.46878 -0.35551 -0.05439 -0.86434 -0.06555 143 2PX 0.00107 0.00229 0.03820 -0.04633 -0.06109 144 2PY -0.05347 -0.00395 -0.02765 0.04412 -0.05826 145 2PZ -0.00239 -0.02431 -0.02728 0.00982 0.04425 146 3S 1.72109 1.11567 0.43262 2.95682 0.23222 147 3PX 0.16187 0.06186 -0.20987 0.61840 1.11652 148 3PY -0.37164 -0.34684 -0.08631 -0.98676 0.37386 149 3PZ -0.06080 0.09187 0.14189 -0.13761 -0.84311 150 4XX 0.21276 -0.04149 0.04622 0.03762 0.28993 151 4YY -0.39477 0.15454 -0.15093 0.24946 -0.33534 152 4ZZ -0.05557 -0.08925 -0.08016 -0.26180 0.07909 153 4XY 0.19337 0.12655 0.41791 0.03823 -0.63629 154 4XZ -0.58552 -0.08113 -0.19653 -0.16366 -0.25365 155 4YZ -0.18182 -0.12019 -0.26961 -0.14695 0.48903 156 20 C 1S 0.02908 0.00667 0.00763 0.12076 0.03907 157 2S -0.03916 0.15622 -0.11825 0.97295 -0.16637 158 2PX 0.23074 -0.02940 -0.07803 0.20768 0.32238 159 2PY -0.16203 -0.18546 0.22731 0.25200 -0.09872 160 2PZ -0.13726 -0.05234 0.05160 0.04600 -0.23224 161 3S -0.65939 -0.62466 -0.09575 -6.63789 -1.10685 162 3PX 0.17327 0.06085 0.02329 0.68604 0.41878 163 3PY -0.17342 -0.27748 0.20554 2.67600 -0.35189 164 3PZ -0.21356 -0.56359 0.14368 -2.30670 -0.38073 165 4XX -0.00447 -0.24301 0.19708 0.15588 -0.21475 166 4YY -0.04885 0.45535 -0.45699 -0.52130 0.21504 167 4ZZ 0.07727 -0.15503 0.25892 0.13882 -0.04290 168 4XY 0.21417 -0.00934 0.45036 -0.04872 0.16182 169 4XZ 0.19448 -0.08171 -0.08824 0.31560 0.40714 170 4YZ -0.17042 -0.12585 -0.54977 0.35516 -0.12817 171 21 H 1S 0.00384 -0.10527 -0.29928 0.24533 0.03629 172 2S 0.05344 0.09002 0.13606 -0.84911 0.04311 173 22 C 1S 0.02911 -0.00662 -0.00760 -0.12083 0.03881 174 2S -0.03918 -0.15633 0.11792 -0.97226 -0.16872 175 2PX 0.23067 0.02970 0.07830 -0.20843 0.32193 176 2PY 0.16221 -0.18520 0.22735 0.25184 0.09902 177 2PZ -0.13733 0.05215 -0.05184 -0.04548 -0.23222 178 3S -0.66024 0.62376 0.09503 6.64006 -1.09236 179 3PX 0.17333 -0.06062 -0.02282 -0.68739 0.41749 180 3PY 0.17381 -0.27743 0.20583 2.67478 0.35742 181 3PZ -0.21400 0.56319 -0.14394 2.30706 -0.37528 182 4XX -0.00473 0.24300 -0.19745 -0.15543 -0.21490 183 4YY -0.04859 -0.45545 0.45738 0.52085 0.21546 184 4ZZ 0.07738 0.15523 -0.25900 -0.13881 -0.04274 185 4XY -0.21430 -0.00961 0.45018 -0.04838 -0.16246 186 4XZ 0.19420 0.08200 0.08871 -0.31648 0.40633 187 4YZ 0.17024 -0.12561 -0.54967 0.35479 0.12954 188 23 H 1S 0.00384 0.10521 0.29931 -0.24539 0.03546 189 2S 0.05362 -0.09003 -0.13605 0.84870 0.04505 176 177 178 179 180 V V V V V Eigenvalues -- 2.94539 3.11851 3.14238 4.01454 4.14541 1 1 C 1S 0.00175 -0.01122 -0.06203 0.00817 -0.00005 2 2S 0.31246 -0.48343 -0.29668 -0.24782 -0.62437 3 2PX 0.21759 -0.03703 0.17085 -0.00099 0.03616 4 2PY -0.14383 0.06942 -0.02707 0.01251 0.00706 5 2PZ -0.23478 -0.03060 -0.11801 -0.00975 -0.02512 6 3S 0.03048 1.12523 2.67238 0.49260 2.00693 7 3PX 0.88965 -0.05008 0.18038 0.10332 0.00053 8 3PY 0.19659 -0.62515 -1.30784 -0.30737 -1.20543 9 3PZ -1.12372 -0.15917 0.18750 -0.15927 0.05995 10 4XX 0.13985 0.10694 0.13739 0.10922 0.22574 11 4YY 0.01669 0.18363 -0.42917 0.07559 0.15465 12 4ZZ -0.16303 -0.10066 0.33698 0.08995 0.20138 13 4XY -0.39723 -0.00222 0.03333 -0.02243 -0.00556 14 4XZ -0.18626 0.14187 -0.43534 -0.01655 -0.09946 15 4YZ 0.45252 0.03973 0.00487 0.04395 0.00494 16 2 H 1S -0.02707 -0.07300 0.20908 -0.00611 0.01152 17 2S -0.02925 0.19034 0.15944 0.12582 0.31579 18 3 C 1S 0.00085 -0.00066 0.06055 -0.01628 -0.00236 19 2S -0.02345 0.20218 0.01467 0.23529 0.43384 20 2PX 0.17138 -0.00288 0.08730 0.02891 0.03967 21 2PY -0.40616 -0.02187 0.08220 -0.03413 0.02046 22 2PZ -0.15452 -0.02006 -0.05246 -0.03510 -0.04035 23 3S 0.27624 -1.00246 -2.83973 -0.39597 -2.10628 24 3PX 0.62716 0.42717 0.94562 0.18601 0.85779 25 3PY -1.48745 0.16114 0.77464 -0.05036 0.65791 26 3PZ -0.39863 -0.21268 -0.96072 -0.09573 -0.67163 27 4XX -0.36788 -0.06792 0.13320 -0.13322 -0.16008 28 4YY 0.65058 0.10250 -0.38466 -0.08747 -0.20946 29 4ZZ -0.24703 -0.11798 0.31743 -0.09128 -0.09398 30 4XY 0.28310 -0.20237 0.53100 0.01352 0.03075 31 4XZ 0.38270 0.05086 0.04191 0.04455 0.07952 32 4YZ -0.30967 0.13817 -0.42348 -0.00518 -0.03896 33 4 C 1S -0.00085 0.00066 -0.06055 -0.01628 0.00180 34 2S 0.02347 -0.20231 -0.01469 0.23544 -0.42969 35 2PX -0.17138 0.00289 -0.08729 0.02893 -0.03973 36 2PY -0.40611 -0.02186 0.08223 0.03412 0.02065 37 2PZ 0.15467 0.02008 0.05242 -0.03512 0.04050 38 3S -0.27639 1.00281 2.83984 -0.39695 2.10664 39 3PX -0.62710 -0.42729 -0.94565 0.18643 -0.85730 40 3PY -1.48729 0.16117 0.77496 0.05032 0.65798 41 3PZ 0.39916 0.21260 0.96036 -0.09615 0.67078 42 4XX 0.36788 0.06798 -0.13319 -0.13327 0.15786 43 4YY -0.65076 -0.10239 0.38441 -0.08750 0.20731 44 4ZZ 0.24721 0.11788 -0.31717 -0.09133 0.09180 45 4XY 0.28299 -0.20241 0.53096 -0.01351 0.03077 46 4XZ -0.38280 -0.05076 -0.04207 0.04459 -0.07950 47 4YZ -0.30928 0.13828 -0.42376 0.00519 -0.03909 48 5 C 1S -0.00175 0.01123 0.06202 0.00815 -0.00058 49 2S -0.31248 0.48360 0.29674 -0.24782 0.62788 50 2PX -0.21759 0.03702 -0.17086 -0.00100 -0.03605 51 2PY -0.14377 0.06945 -0.02701 -0.01253 0.00716 52 2PZ 0.23484 0.03055 0.11801 -0.00977 0.02530 53 3S -0.03049 -1.12560 -2.67234 0.49324 -2.00468 54 3PX -0.88950 0.05001 -0.18041 0.10372 -0.00046 55 3PY 0.19717 -0.62520 -1.30795 0.30780 -1.20487 56 3PZ 1.12361 0.15962 -0.18687 -0.15966 -0.05971 57 4XX -0.13988 -0.10691 -0.13740 0.10920 -0.22789 58 4YY -0.01638 -0.18363 0.42915 0.07549 -0.15712 59 4ZZ 0.16274 0.10057 -0.33701 0.08991 -0.20321 60 4XY -0.39716 -0.00225 0.03350 0.02245 -0.00556 61 4XZ 0.18640 -0.14192 0.43527 -0.01658 0.09919 62 4YZ 0.45259 0.03986 0.00453 -0.04400 0.00510 63 6 H 1S 0.02710 0.07302 -0.20909 -0.00605 -0.01117 64 2S 0.02932 -0.19032 -0.15946 0.12593 -0.31612 65 7 C 1S -0.00061 -0.01402 0.03734 0.02990 -0.02256 66 2S 0.04367 -0.14512 -0.04839 -0.22155 0.43230 67 2PX 0.03689 0.02655 -0.02329 0.00309 -0.06490 68 2PY 0.13514 0.01307 -0.06192 0.01678 -0.00275 69 2PZ -0.13576 0.03224 0.16974 0.00477 0.02966 70 3S 0.38569 0.09483 -1.47536 -0.08463 -1.10777 71 3PX 0.10940 -0.34208 -0.28713 -0.10418 0.04179 72 3PY 0.70285 -0.02158 0.09955 0.00290 0.36802 73 3PZ -0.60820 -0.13212 0.37278 0.05142 0.66624 74 4XX 0.02122 -0.02881 0.20360 0.14190 -0.12065 75 4YY -0.36801 0.00845 0.00151 0.11734 -0.22024 76 4ZZ 0.35087 0.04545 -0.07780 0.09790 -0.21474 77 4XY 0.03152 0.05177 -0.05023 0.01100 0.00126 78 4XZ -0.12131 0.01067 -0.00891 0.02896 0.07416 79 4YZ -0.09030 -0.10459 0.29914 0.00508 0.00870 80 8 H 1S -0.02582 -0.01694 -0.03986 -0.00060 0.13867 81 2S 0.02434 -0.13240 0.05335 -0.07344 -0.18837 82 9 H 1S -0.00580 0.03411 0.03544 -0.01968 -0.01114 83 2S -0.00715 0.13269 0.10855 0.05746 -0.16637 84 10 C 1S 0.00061 0.01401 -0.03734 0.02989 0.02151 85 2S -0.04366 0.14520 0.04839 -0.22156 -0.42595 86 2PX -0.03688 -0.02657 0.02328 0.00310 0.06486 87 2PY 0.13521 0.01304 -0.06199 -0.01677 -0.00260 88 2PZ 0.13570 -0.03225 -0.16971 0.00479 -0.02969 89 3S -0.38566 -0.09482 1.47526 -0.08466 1.11120 90 3PX -0.10943 0.34210 0.28709 -0.10429 -0.04197 91 3PY 0.70302 -0.02147 0.09947 -0.00300 0.36731 92 3PZ 0.60800 0.13201 -0.37283 0.05119 -0.66568 93 4XX -0.02121 0.02878 -0.20361 0.14185 0.11655 94 4YY 0.36797 -0.00857 -0.00132 0.11730 0.21667 95 4ZZ -0.35081 -0.04540 0.07760 0.09791 0.21061 96 4XY 0.03152 0.05175 -0.05025 -0.01102 0.00117 97 4XZ 0.12128 -0.01065 0.00899 0.02901 -0.07420 98 4YZ -0.09062 -0.10458 0.29918 -0.00506 0.00874 99 11 H 1S 0.02586 0.01697 0.03993 -0.00054 -0.13827 100 2S -0.02442 0.13243 -0.05335 -0.07334 0.18697 101 12 H 1S 0.00578 -0.03411 -0.03544 -0.01966 0.01147 102 2S 0.00714 -0.13267 -0.10853 0.05754 0.16513 103 13 H 1S -0.00046 0.12265 -0.29143 0.03387 -0.00913 104 2S 0.04319 -0.12828 -0.19100 -0.04179 -0.29127 105 14 H 1S 0.00047 -0.12267 0.29142 0.03387 0.00939 106 2S -0.04319 0.12824 0.19096 -0.04190 0.29055 107 15 C 1S -0.00001 0.00001 0.00000 -0.13444 0.00003 108 2S -0.00002 -0.00001 0.00002 1.13668 0.00030 109 2PX 0.00001 -0.00001 0.00000 -0.15853 -0.00006 110 2PY 0.11228 0.27240 0.03987 0.00000 -0.08172 111 2PZ -0.00001 0.00004 0.00002 0.12020 0.00007 112 3S 0.00018 -0.00011 -0.00011 -1.95739 -0.00173 113 3PX 0.00014 -0.00007 -0.00011 -0.63007 -0.00059 114 3PY 0.05804 0.73744 0.22797 0.00010 -0.33583 115 3PZ 0.00003 0.00007 -0.00004 0.54779 0.00023 116 4XX -0.00001 0.00002 0.00000 -0.65722 -0.00006 117 4YY 0.00003 0.00004 0.00002 -0.48644 0.00002 118 4ZZ -0.00002 -0.00003 -0.00001 -0.63981 -0.00003 119 4XY 0.08103 0.33259 0.07074 -0.00002 0.04784 120 4XZ -0.00001 0.00004 0.00002 0.04878 0.00012 121 4YZ -0.05574 -0.26772 -0.06474 0.00005 -0.09017 122 16 H 1S 0.00001 -0.00001 -0.00001 0.23942 0.00009 123 2S 0.00004 -0.00002 -0.00004 -0.02004 0.00000 124 17 H 1S -0.00003 0.00001 0.00003 0.23594 0.00010 125 2S -0.00002 0.00001 0.00005 -0.03428 0.00028 126 18 O 1S -0.00807 -0.00068 -0.00885 -0.38699 0.39406 127 2S -0.17394 0.47678 0.25806 -0.42784 0.60904 128 2PX 0.01081 0.00843 0.00184 -0.05453 0.08227 129 2PY -0.01737 -0.03113 -0.00869 -0.13433 0.16564 130 2PZ -0.00766 -0.00314 0.00839 0.02322 -0.00588 131 3S 0.70455 -1.70430 -0.86534 4.75277 -5.28353 132 3PX 0.14371 -1.40318 -0.55756 0.20738 -0.90077 133 3PY 0.24074 -0.09016 -0.14498 0.98206 -0.83572 134 3PZ -0.03838 0.92585 0.31448 -0.06736 0.43189 135 4XX 0.01709 -0.46287 -0.21165 -1.22888 1.15304 136 4YY 0.02743 0.32196 0.06232 -1.13802 1.25078 137 4ZZ -0.04521 -0.12467 -0.06097 -1.31353 1.33837 138 4XY 0.01058 -0.43591 -0.14801 -0.05830 -0.15425 139 4XZ -0.03392 0.37517 0.11865 -0.10964 0.23605 140 4YZ 0.03384 0.33885 0.10305 0.07396 0.07797 141 19 O 1S 0.00806 0.00068 0.00886 -0.38674 -0.39433 142 2S 0.17402 -0.47676 -0.25814 -0.42750 -0.60959 143 2PX -0.01080 -0.00845 -0.00186 -0.05450 -0.08216 144 2PY -0.01737 -0.03110 -0.00868 0.13422 0.16569 145 2PZ 0.00766 0.00316 -0.00838 0.02321 0.00582 146 3S -0.70471 1.70407 0.86544 4.74932 5.28730 147 3PX -0.14369 1.40290 0.55757 0.20691 0.90094 148 3PY 0.24076 -0.08994 -0.14496 -0.98151 -0.83668 149 3PZ 0.03835 -0.92592 -0.31455 -0.06724 -0.43205 150 4XX -0.01710 0.46270 0.21163 -1.22813 -1.15370 151 4YY -0.02748 -0.32204 -0.06234 -1.13719 -1.25156 152 4ZZ 0.04518 0.12490 0.06107 -1.31266 -1.33905 153 4XY 0.01051 -0.43567 -0.14796 0.05841 -0.15432 154 4XZ 0.03390 -0.37527 -0.11872 -0.10949 -0.23650 155 4YZ 0.03387 0.33876 0.10304 -0.07397 0.07808 156 20 C 1S -0.02478 0.06933 0.04060 -0.02839 -0.08513 157 2S -0.31537 0.38756 0.23901 0.40549 0.97422 158 2PX -0.04762 0.38465 0.11604 0.06542 0.15641 159 2PY -0.04592 -0.20988 -0.05781 -0.06393 0.10467 160 2PZ -0.02178 -0.15894 -0.05132 -0.00421 -0.06625 161 3S 1.69555 -3.66635 -2.25939 -0.95422 -2.91861 162 3PX -0.22855 1.03337 0.53563 0.35816 1.15736 163 3PY -0.69960 0.64325 0.77190 -0.09373 0.62747 164 3PZ 0.66388 -1.80916 -1.03351 -0.41036 -1.55311 165 4XX -0.01630 -0.31808 -0.08919 -0.12905 -0.47848 166 4YY 0.10593 0.23473 0.02830 -0.14045 -0.58711 167 4ZZ 0.02118 -0.02355 0.00404 -0.12496 -0.44465 168 4XY -0.02156 0.39794 0.13000 -0.07717 -0.01369 169 4XZ -0.06278 0.47567 0.17021 0.06805 0.13030 170 4YZ -0.01787 -0.29594 -0.11417 0.05901 0.03226 171 21 H 1S -0.01649 -0.13468 -0.08510 0.10877 0.08362 172 2S 0.21027 -0.32301 -0.26878 -0.06693 -0.47212 173 22 C 1S 0.02478 -0.06933 -0.04059 -0.02841 0.08430 174 2S 0.31528 -0.38740 -0.23899 0.40582 -0.96842 175 2PX 0.04765 -0.38477 -0.11608 0.06549 -0.15627 176 2PY -0.04591 -0.20994 -0.05782 0.06390 0.10507 177 2PZ 0.02177 0.15894 0.05129 -0.00422 0.06608 178 3S -1.69540 3.66673 2.25946 -0.95628 2.92031 179 3PX 0.22876 -1.03366 -0.53575 0.35921 -1.15749 180 3PY -0.69964 0.64274 0.77166 0.09325 0.62677 181 3PZ -0.66384 1.80898 1.03338 -0.41126 1.55240 182 4XX 0.01624 0.31815 0.08920 -0.12917 0.47499 183 4YY -0.10591 -0.23463 -0.02824 -0.14060 0.58397 184 4ZZ -0.02114 0.02341 -0.00411 -0.12509 0.44114 185 4XY -0.02158 0.39811 0.13003 0.07722 -0.01373 186 4XZ 0.06283 -0.47564 -0.17016 0.06816 -0.13015 187 4YZ -0.01785 -0.29600 -0.11419 -0.05902 0.03218 188 23 H 1S 0.01643 0.13464 0.08507 0.10878 -0.08317 189 2S -0.21030 0.32280 0.26869 -0.06724 0.47088 181 182 183 184 185 V V V V V Eigenvalues -- 4.14963 4.25174 4.27632 4.37386 4.41239 1 1 C 1S -0.12013 0.06031 0.01057 -0.11717 -0.19368 2 2S 0.72510 -0.30116 -0.16487 0.48002 0.57206 3 2PX 0.04399 0.09114 0.04964 -0.00763 0.09508 4 2PY -0.03293 -0.05406 -0.02797 0.02050 0.05271 5 2PZ 0.01947 -0.09996 -0.02286 0.01150 -0.01600 6 3S 0.30092 -0.44906 -0.16855 0.70154 1.48910 7 3PX 0.04615 -0.13230 -0.16523 -0.06372 0.06797 8 3PY -0.03594 0.17203 -0.04462 -0.13868 -0.68652 9 3PZ -0.07917 0.15653 0.11608 -0.18369 -0.05739 10 4XX -0.42466 0.29532 0.11956 -0.35247 -0.58955 11 4YY -0.48330 0.24790 0.06118 -0.44227 -0.58262 12 4ZZ -0.35754 0.19152 0.13338 -0.35494 -0.51771 13 4XY -0.01580 -0.08489 0.00080 0.02918 -0.04485 14 4XZ -0.05949 -0.04971 -0.05091 0.03191 -0.13066 15 4YZ -0.01720 0.09865 -0.00012 0.00208 0.02013 16 2 H 1S 0.07158 -0.03247 0.00763 0.04341 0.06642 17 2S -0.09984 -0.00020 0.03297 -0.08671 0.06193 18 3 C 1S -0.16531 -0.26654 -0.14280 -0.04945 -0.25000 19 2S 1.16132 1.46448 0.80542 0.29602 1.44850 20 2PX 0.00209 0.10446 0.04668 -0.00699 0.06343 21 2PY -0.04826 -0.05326 -0.04304 0.00542 0.17235 22 2PZ 0.02088 -0.06996 -0.01537 0.03091 -0.01497 23 3S 0.22854 1.08894 0.62900 -0.08167 0.73517 24 3PX 0.07029 -0.24294 -0.09363 0.06581 0.15480 25 3PY 0.02036 0.00107 0.08803 -0.03519 -0.25357 26 3PZ -0.08347 0.15917 0.01073 -0.08893 -0.30366 27 4XX -0.66117 -1.04094 -0.53289 -0.14830 -0.94185 28 4YY -0.61535 -0.90860 -0.50105 -0.17405 -1.18156 29 4ZZ -0.65095 -1.04239 -0.57202 -0.19497 -0.94789 30 4XY -0.00635 0.02338 0.01501 -0.02138 0.03246 31 4XZ 0.00758 0.03381 0.02614 0.00579 0.00384 32 4YZ 0.01065 -0.03071 -0.00132 0.04177 0.01226 33 4 C 1S -0.16527 -0.26644 -0.14285 -0.04978 0.25004 34 2S 1.16288 1.46340 0.80595 0.29810 -1.44867 35 2PX 0.00228 0.10442 0.04670 -0.00691 -0.06347 36 2PY 0.04823 0.05334 0.04298 -0.00564 0.17236 37 2PZ 0.02067 -0.06994 -0.01540 0.03086 0.01495 38 3S 0.21910 1.09089 0.62829 -0.08121 -0.73553 39 3PX 0.07403 -0.24391 -0.09322 0.06623 -0.15462 40 3PY -0.02331 -0.00035 -0.08833 0.03537 -0.25348 41 3PZ -0.08641 0.15993 0.01040 -0.08945 0.30363 42 4XX -0.66168 -1.04041 -0.53316 -0.14960 0.94205 43 4YY -0.61602 -0.90790 -0.50142 -0.17571 1.18170 44 4ZZ -0.65118 -1.04194 -0.57226 -0.19623 0.94806 45 4XY 0.00621 -0.02335 -0.01502 0.02134 0.03246 46 4XZ 0.00793 0.03374 0.02619 0.00583 -0.00385 47 4YZ -0.01049 0.03061 0.00130 -0.04176 0.01211 48 5 C 1S -0.12008 0.06040 0.01053 -0.11737 0.19361 49 2S 0.72203 -0.30091 -0.16501 0.48048 -0.57196 50 2PX 0.04412 0.09107 0.04970 -0.00749 -0.09510 51 2PY 0.03290 0.05405 0.02798 -0.02054 0.05270 52 2PZ 0.01935 -0.09993 -0.02286 0.01145 0.01602 53 3S 0.30962 -0.45149 -0.16734 0.70363 -1.48841 54 3PX 0.04620 -0.13229 -0.16535 -0.06348 -0.06816 55 3PY 0.04131 -0.17331 0.04520 0.13968 -0.68643 56 3PZ -0.07887 0.15652 0.11613 -0.18383 0.05732 57 4XX -0.42346 0.29538 0.11950 -0.35299 0.58938 58 4YY -0.48241 0.24796 0.06113 -0.44283 0.58237 59 4ZZ -0.35646 0.19165 0.13338 -0.35545 0.51756 60 4XY 0.01580 0.08484 -0.00081 -0.02908 -0.04488 61 4XZ -0.05993 -0.04961 -0.05098 0.03178 0.13074 62 4YZ 0.01724 -0.09867 0.00018 -0.00211 0.02012 63 6 H 1S 0.07164 -0.03251 0.00761 0.04349 -0.06643 64 2S -0.09838 -0.00050 0.03307 -0.08657 -0.06203 65 7 C 1S -0.18533 0.21842 -0.07465 -0.13035 -0.14250 66 2S 1.13242 -1.11066 0.45310 0.58161 0.91503 67 2PX 0.00252 0.02278 0.01289 0.04632 0.02450 68 2PY -0.02811 0.00533 -0.01961 0.01631 0.05124 69 2PZ -0.01159 -0.04207 0.03400 0.03889 0.03583 70 3S 0.63190 -0.91490 0.19047 0.55967 0.14289 71 3PX -0.01248 -0.03371 -0.07271 -0.20280 -0.26888 72 3PY 0.08621 -0.06049 0.00369 0.03060 0.09497 73 3PZ 0.08147 0.04604 0.02498 -0.07899 0.23297 74 4XX -0.72927 0.83397 -0.28903 -0.47403 -0.56322 75 4YY -0.63455 0.71413 -0.26723 -0.41758 -0.65853 76 4ZZ -0.72345 0.81474 -0.32418 -0.44735 -0.55145 77 4XY 0.00517 0.00318 -0.00021 -0.00279 0.02284 78 4XZ -0.00864 0.01371 0.02198 -0.00074 -0.03393 79 4YZ -0.01922 0.01086 0.01279 -0.04215 -0.03426 80 8 H 1S 0.06663 -0.06223 0.02045 0.02515 0.01991 81 2S -0.20533 0.19566 -0.11080 -0.28500 -0.22932 82 9 H 1S 0.06533 -0.05777 0.02664 0.04828 0.08862 83 2S -0.21166 0.22640 -0.03114 -0.00472 -0.13209 84 10 C 1S -0.18542 0.21849 -0.07474 -0.13039 0.14227 85 2S 1.13425 -1.11127 0.45388 0.58210 -0.91399 86 2PX 0.00222 0.02284 0.01284 0.04636 -0.02445 87 2PY 0.02813 -0.00533 0.01959 -0.01632 0.05121 88 2PZ -0.01146 -0.04210 0.03401 0.03893 -0.03575 89 3S 0.62702 -0.91402 0.19008 0.55869 -0.14185 90 3PX -0.01236 -0.03379 -0.07249 -0.20318 0.26867 91 3PY -0.08786 0.06076 -0.00372 -0.03100 0.09486 92 3PZ 0.08447 0.04533 0.02552 -0.07855 -0.23327 93 4XX -0.72976 0.83425 -0.28941 -0.47426 0.56238 94 4YY -0.63549 0.71451 -0.26768 -0.41780 0.65775 95 4ZZ -0.72439 0.81509 -0.32459 -0.44759 0.55064 96 4XY -0.00518 -0.00316 0.00021 0.00274 0.02284 97 4XZ -0.00827 0.01364 0.02200 -0.00076 0.03392 98 4YZ 0.01914 -0.01082 -0.01283 0.04220 -0.03426 99 11 H 1S 0.06725 -0.06239 0.02056 0.02522 -0.01987 100 2S -0.20625 0.19584 -0.11080 -0.28520 0.22898 101 12 H 1S 0.06526 -0.05775 0.02665 0.04837 -0.08854 102 2S -0.21238 0.22660 -0.03137 -0.00474 0.13206 103 13 H 1S 0.07487 0.10945 0.05160 0.04720 0.06830 104 2S -0.16663 -0.14071 -0.14130 -0.08922 -0.26296 105 14 H 1S 0.07481 0.10943 0.05160 0.04730 -0.06830 106 2S -0.16786 -0.14030 -0.14151 -0.08962 0.26288 107 15 C 1S 0.05876 0.12938 -0.37491 0.21331 0.00003 108 2S -0.20923 -0.77803 2.06221 -1.32279 -0.00025 109 2PX -0.00010 0.04797 -0.09126 0.03573 -0.00001 110 2PY 0.00019 -0.00003 -0.00001 0.00000 0.01330 111 2PZ 0.00059 -0.06325 0.07421 -0.01730 0.00001 112 3S -0.53400 -0.27208 2.12023 -1.47844 -0.00025 113 3PX -0.10362 0.11520 0.14710 -0.07396 0.00002 114 3PY 0.00076 -0.00012 -0.00001 0.00000 0.16131 115 3PZ 0.07197 0.00261 -0.10975 -0.01778 0.00003 116 4XX 0.18381 0.50414 -1.41890 0.88576 0.00015 117 4YY 0.19064 0.55923 -1.59468 0.95689 0.00013 118 4ZZ 0.19503 0.52331 -1.42930 0.83505 0.00012 119 4XY -0.00011 0.00002 -0.00001 0.00001 -0.00467 120 4XZ 0.03940 -0.02735 0.01467 -0.06239 -0.00003 121 4YZ 0.00021 -0.00004 -0.00001 0.00001 0.01032 122 16 H 1S -0.00031 -0.04385 0.06497 -0.02096 0.00001 123 2S 0.06428 0.15824 -0.41743 0.25085 0.00005 124 17 H 1S -0.00804 -0.06411 0.06676 -0.01001 0.00001 125 2S 0.12223 0.05139 -0.41668 0.35699 0.00003 126 18 O 1S -0.00311 0.02922 0.09008 -0.12528 -0.08671 127 2S -0.03225 0.12718 0.02137 -0.11074 -0.10930 128 2PX 0.03709 -0.00202 -0.03245 -0.03997 -0.03091 129 2PY 0.00548 0.00237 0.04555 -0.07629 -0.04500 130 2PZ -0.02603 -0.00959 0.02172 0.01999 0.01542 131 3S 0.09926 -0.59212 -1.08424 1.73319 1.12150 132 3PX 0.00479 -0.06139 -0.08082 0.11343 0.06459 133 3PY 0.07348 -0.21642 -0.04389 0.17584 0.14966 134 3PZ 0.00105 0.02861 0.09731 0.00880 -0.06103 135 4XX 0.04196 0.07595 0.25148 -0.48775 -0.29914 136 4YY -0.01345 0.00095 0.47355 -0.47349 -0.29004 137 4ZZ 0.02325 0.10130 0.25475 -0.46618 -0.30725 138 4XY 0.04897 0.02693 -0.14941 0.02446 -0.00884 139 4XZ -0.07402 0.04960 0.01365 0.12181 0.00965 140 4YZ -0.03577 -0.03363 0.12825 -0.00702 0.01209 141 19 O 1S -0.00129 0.02886 0.09010 -0.12529 0.08662 142 2S -0.02942 0.12651 0.02141 -0.11070 0.10918 143 2PX 0.03747 -0.00210 -0.03243 -0.03995 0.03086 144 2PY -0.00624 -0.00221 -0.04558 0.07628 -0.04493 145 2PZ -0.02605 -0.00958 0.02172 0.01999 -0.01541 146 3S 0.07481 -0.58689 -1.08438 1.73314 -1.12013 147 3PX 0.00057 -0.06036 -0.08089 0.11336 -0.06452 148 3PY -0.06957 0.21557 0.04388 -0.17582 0.14945 149 3PZ 0.00306 0.02812 0.09731 0.00880 0.06114 150 4XX 0.04723 0.07495 0.25153 -0.48777 0.29874 151 4YY -0.00770 -0.00021 0.47366 -0.47351 0.28978 152 4ZZ 0.02945 0.10009 0.25474 -0.46621 0.30689 153 4XY -0.04822 -0.02712 0.14941 -0.02449 -0.00880 154 4XZ -0.07292 0.04935 0.01369 0.12182 -0.00952 155 4YZ 0.03540 0.03370 -0.12821 0.00700 0.01203 156 20 C 1S -0.18703 0.00941 0.16122 0.26384 -0.07665 157 2S 1.20451 -0.14280 -0.73718 -1.30460 0.68710 158 2PX 0.03513 0.01760 -0.01349 -0.00285 -0.00565 159 2PY -0.07209 0.04608 0.01048 0.02845 0.05590 160 2PZ -0.03687 -0.01632 0.05517 0.08787 -0.01901 161 3S 0.50115 0.09401 -0.39055 -1.35942 0.27055 162 3PX -0.04417 -0.23398 -0.10051 -0.03331 -0.48455 163 3PY 0.06141 -0.10162 0.17107 -0.10469 0.02196 164 3PZ -0.00512 0.24765 -0.09086 -0.30498 0.05959 165 4XX -0.77350 0.05022 0.57031 1.01023 -0.40406 166 4YY -0.67808 0.05247 0.51170 0.89311 -0.43460 167 4ZZ -0.74892 0.08233 0.59978 0.99495 -0.36082 168 4XY 0.02173 -0.00471 -0.02678 -0.04812 0.02535 169 4XZ 0.01806 -0.03968 -0.01225 -0.06432 -0.02348 170 4YZ 0.00334 0.02453 -0.00520 -0.00521 0.01837 171 21 H 1S 0.08751 0.03300 -0.08399 -0.06486 0.08269 172 2S -0.20445 0.12861 0.05826 0.20575 -0.08488 173 22 C 1S -0.18744 0.00951 0.16121 0.26384 0.07699 174 2S 1.20917 -0.14392 -0.73702 -1.30432 -0.68871 175 2PX 0.03590 0.01744 -0.01348 -0.00285 0.00561 176 2PY 0.07160 -0.04597 -0.01050 -0.02847 0.05588 177 2PZ -0.03716 -0.01626 0.05514 0.08785 0.01912 178 3S 0.48746 0.09701 -0.39070 -1.36007 -0.27223 179 3PX -0.03878 -0.23545 -0.10069 -0.03346 0.48448 180 3PY -0.06449 0.10225 -0.17099 0.10463 0.02196 181 3PZ -0.01243 0.24952 -0.09099 -0.30513 -0.05996 182 4XX -0.77580 0.05082 0.57024 1.01011 0.40534 183 4YY -0.68091 0.05316 0.51163 0.89306 0.43574 184 4ZZ -0.75102 0.08286 0.59970 0.99487 0.36213 185 4XY -0.02170 0.00472 0.02679 0.04816 0.02537 186 4XZ 0.01868 -0.03986 -0.01226 -0.06434 0.02341 187 4YZ -0.00349 -0.02453 0.00518 0.00520 0.01837 188 23 H 1S 0.08790 0.03296 -0.08394 -0.06480 -0.08282 189 2S -0.20673 0.12921 0.05826 0.20574 0.08513 186 187 188 189 V V V V Eigenvalues -- 4.46804 4.51209 4.67792 4.94102 1 1 C 1S -0.32029 -0.04979 -0.06421 -0.42964 2 2S 1.65242 0.32346 0.66957 0.64473 3 2PX -0.00600 -0.04604 0.01320 0.01995 4 2PY 0.10043 0.06062 0.03631 0.25073 5 2PZ -0.00278 0.06013 0.04366 -0.01746 6 3S 2.27041 0.45623 0.41364 6.94894 7 3PX -0.17456 0.29941 0.13975 -0.06114 8 3PY -0.25781 -0.30708 -0.01681 -2.76183 9 3PZ 0.08717 -0.17061 0.18079 0.09621 10 4XX -1.21365 -0.32831 -0.39083 -1.22776 11 4YY -1.21350 -0.22180 -0.31353 -1.25482 12 4ZZ -1.31750 -0.15740 -0.43996 -1.29051 13 4XY 0.03874 0.05450 -0.05218 0.06110 14 4XZ 0.10912 0.05115 0.01537 0.07650 15 4YZ 0.01860 -0.09154 0.01092 0.00318 16 2 H 1S 0.04907 0.05148 0.02059 0.06452 17 2S -0.30560 0.06237 -0.05059 0.23400 18 3 C 1S 0.02529 0.24462 0.02886 0.09526 19 2S -0.11707 -1.14784 -0.20890 -0.22930 20 2PX -0.08930 -0.09625 -0.01227 -0.03649 21 2PY 0.07214 -0.10477 -0.01329 0.03238 22 2PZ 0.08051 0.07627 0.01591 0.05508 23 3S -0.55527 -2.57101 -0.16337 -4.58982 24 3PX 0.16711 0.56668 -0.06727 1.58269 25 3PY -0.04252 0.55633 -0.07384 0.90628 26 3PZ -0.13024 -0.46457 0.05596 -1.51436 27 4XX 0.15347 0.87995 0.11597 0.34161 28 4YY 0.12015 1.09634 0.20778 0.37210 29 4ZZ 0.15795 0.90583 0.13301 0.33353 30 4XY -0.10694 -0.05971 -0.05281 -0.11504 31 4XZ -0.07171 -0.03457 -0.04298 -0.05803 32 4YZ 0.07984 0.05905 -0.00131 0.10298 33 4 C 1S 0.02530 -0.24465 -0.02883 -0.09523 34 2S -0.11707 1.14788 0.20882 0.22922 35 2PX -0.08930 0.09628 0.01226 0.03645 36 2PY -0.07210 -0.10480 -0.01329 0.03238 37 2PZ 0.08053 -0.07625 -0.01590 -0.05507 38 3S -0.55528 2.57148 0.16296 4.59005 39 3PX 0.16709 -0.56688 0.06740 -1.58268 40 3PY 0.04240 0.55648 -0.07382 0.90668 41 3PZ -0.13022 0.46447 -0.05606 1.51400 42 4XX 0.15348 -0.88005 -0.11588 -0.34150 43 4YY 0.12011 -1.09637 -0.20770 -0.37196 44 4ZZ 0.15802 -0.90597 -0.13293 -0.33347 45 4XY 0.10690 -0.05972 -0.05280 -0.11503 46 4XZ -0.07172 0.03459 0.04301 0.05808 47 4YZ -0.07980 0.05915 -0.00128 0.10302 48 5 C 1S -0.32024 0.04988 0.06418 0.42965 49 2S 1.65222 -0.32380 -0.66955 -0.64488 50 2PX -0.00601 0.04608 -0.01319 -0.01997 51 2PY -0.10041 0.06063 0.03627 0.25078 52 2PZ -0.00275 -0.06015 -0.04365 0.01733 53 3S 2.27008 -0.45719 -0.41309 -6.94870 54 3PX -0.17455 -0.29936 -0.13958 0.06067 55 3PY 0.25779 -0.30717 -0.01658 -2.76217 56 3PZ 0.08714 0.17087 -0.18079 -0.09502 57 4XX -1.21345 0.32860 0.39072 1.22791 58 4YY -1.21333 0.22207 0.31347 1.25488 59 4ZZ -1.31731 0.15776 0.43987 1.29055 60 4XY -0.03871 0.05448 -0.05221 0.06106 61 4XZ 0.10912 -0.05121 -0.01533 -0.07650 62 4YZ -0.01866 -0.09157 0.01095 0.00322 63 6 H 1S 0.04907 -0.05150 -0.02057 -0.06462 64 2S -0.30558 -0.06229 0.05065 -0.23412 65 7 C 1S 0.16082 -0.24110 0.25655 0.06460 66 2S -0.80467 1.12342 -0.98442 -0.15949 67 2PX 0.01008 -0.01300 -0.01945 0.01598 68 2PY 0.02137 0.04649 -0.02777 0.01035 69 2PZ -0.07593 0.05318 -0.09866 0.09908 70 3S -1.31264 1.89757 -2.71125 -3.22241 71 3PX -0.00718 0.02388 0.27613 -0.70069 72 3PY -0.12267 -0.22179 0.49192 0.33746 73 3PZ 0.26730 -0.14139 0.39129 0.93771 74 4XX 0.61175 -0.86232 0.84009 0.17436 75 4YY 0.54648 -0.98882 1.01446 0.22246 76 4ZZ 0.71740 -0.84188 0.90451 0.23670 77 4XY 0.03314 -0.03011 -0.00556 0.04174 78 4XZ -0.04907 -0.01676 -0.02521 -0.02904 79 4YZ -0.10219 0.00754 -0.07896 -0.10395 80 8 H 1S -0.00849 -0.01952 0.07003 0.09350 81 2S 0.20173 -0.19428 0.38232 -0.16367 82 9 H 1S -0.00955 0.01358 0.01049 0.15026 83 2S 0.13071 -0.26374 0.08053 0.18198 84 10 C 1S 0.16088 0.24112 -0.25653 -0.06461 85 2S -0.80494 -1.12345 0.98447 0.15945 86 2PX 0.01006 0.01299 0.01946 -0.01599 87 2PY -0.02138 0.04648 -0.02773 0.01028 88 2PZ -0.07593 -0.05321 0.09865 -0.09906 89 3S -1.31304 -1.89764 2.71087 3.22244 90 3PX -0.00709 -0.02381 -0.27613 0.70055 91 3PY 0.12272 -0.22176 0.49178 0.33726 92 3PZ 0.26725 0.14143 -0.39120 -0.93796 93 4XX 0.61196 0.86239 -0.84007 -0.17436 94 4YY 0.54680 0.98890 -1.01446 -0.22258 95 4ZZ 0.71753 0.84193 -0.90443 -0.23665 96 4XY -0.03315 -0.03010 -0.00557 0.04172 97 4XZ -0.04902 0.01677 0.02517 0.02906 98 4YZ 0.10226 0.00746 -0.07892 -0.10395 99 11 H 1S -0.00847 0.01950 -0.07001 -0.09347 100 2S 0.20182 0.19439 -0.38225 0.16358 101 12 H 1S -0.00957 -0.01356 -0.01050 -0.15027 102 2S 0.13075 0.26373 -0.08058 -0.18191 103 13 H 1S 0.01690 -0.08156 -0.00034 -0.05165 104 2S -0.00532 0.01348 0.09846 -0.42031 105 14 H 1S 0.01689 0.08155 0.00034 0.05161 106 2S -0.00532 -0.01345 -0.09847 0.42026 107 15 C 1S -0.11591 -0.00005 0.00003 0.00001 108 2S 0.50964 0.00025 -0.00009 0.00001 109 2PX -0.05967 0.00000 0.00000 0.00000 110 2PY 0.00000 0.02110 0.03220 -0.09742 111 2PZ -0.00513 -0.00001 0.00000 0.00002 112 3S 0.91417 0.00058 -0.00034 -0.00053 113 3PX 0.27052 0.00012 -0.00003 -0.00030 114 3PY -0.00004 0.15354 0.06082 -0.06351 115 3PZ 0.11870 0.00004 0.00003 -0.00003 116 4XX -0.42981 -0.00019 0.00011 0.00001 117 4YY -0.43559 -0.00021 0.00011 0.00006 118 4ZZ -0.41305 -0.00018 0.00010 0.00003 119 4XY -0.00001 0.01755 -0.01880 -0.01155 120 4XZ -0.00656 0.00001 0.00001 0.00001 121 4YZ 0.00000 0.01209 0.01002 -0.02651 122 16 H 1S 0.03898 0.00000 0.00000 0.00001 123 2S -0.02744 -0.00004 0.00006 -0.00007 124 17 H 1S -0.03013 -0.00002 0.00000 0.00006 125 2S -0.28837 -0.00015 0.00008 0.00009 126 18 O 1S 0.01836 -0.05499 -0.07010 0.16287 127 2S -0.00097 -0.03883 -0.12680 0.45005 128 2PX -0.00493 -0.04056 -0.02186 0.05016 129 2PY 0.01004 -0.04064 -0.02921 0.06787 130 2PZ 0.02036 0.00159 0.02045 -0.01049 131 3S -0.21559 0.55777 1.50789 -3.31152 132 3PX 0.05930 -0.01197 0.23716 -0.78344 133 3PY -0.04311 0.07830 0.20283 -0.52477 134 3PZ -0.10889 0.08212 -0.06589 0.27083 135 4XX 0.07252 -0.22367 -0.24289 0.43785 136 4YY 0.10278 -0.18679 -0.24364 0.51720 137 4ZZ 0.04882 -0.21463 -0.26326 0.56205 138 4XY -0.02734 -0.03456 -0.03801 -0.04449 139 4XZ -0.02599 0.04676 0.10481 0.01287 140 4YZ 0.02407 0.04312 0.02546 -0.00466 141 19 O 1S 0.01837 0.05508 0.07009 -0.16298 142 2S -0.00095 0.03898 0.12675 -0.45029 143 2PX -0.00492 0.04059 0.02184 -0.05019 144 2PY -0.01005 -0.04069 -0.02919 0.06791 145 2PZ 0.02035 -0.00159 -0.02047 0.01049 146 3S -0.21585 -0.55916 -1.50769 3.31318 147 3PX 0.05923 0.01183 -0.23717 0.78363 148 3PY 0.04312 0.07856 0.20269 -0.52501 149 3PZ -0.10884 -0.08215 0.06599 -0.27095 150 4XX 0.07257 0.22396 0.24286 -0.43818 151 4YY 0.10284 0.18709 0.24357 -0.51753 152 4ZZ 0.04885 0.21497 0.26327 -0.56238 153 4XY 0.02733 -0.03454 -0.03804 -0.04448 154 4XZ -0.02599 -0.04682 -0.10480 -0.01291 155 4YZ -0.02406 0.04313 0.02545 -0.00464 156 20 C 1S 0.02422 -0.13509 -0.30052 0.23022 157 2S 0.11123 0.72423 1.06921 0.01845 158 2PX -0.01063 -0.02456 -0.01721 0.06014 159 2PY -0.00805 0.06340 0.11930 -0.04053 160 2PZ -0.01395 -0.00666 -0.13871 0.05135 161 3S -0.50363 0.96216 4.07460 -6.14236 162 3PX -0.07933 0.32706 -0.34558 0.42259 163 3PY -0.12350 0.03482 -1.29842 1.48421 164 3PZ -0.12269 -0.20519 1.13413 -2.20160 165 4XX -0.02101 -0.52333 -1.03483 0.46124 166 4YY 0.02644 -0.64196 -1.20083 0.65614 167 4ZZ 0.03561 -0.52780 -1.02485 0.54540 168 4XY -0.01801 0.01249 -0.01079 -0.00297 169 4XZ -0.01690 0.03464 -0.00665 0.01270 170 4YZ -0.01211 -0.03556 -0.04750 0.02875 171 21 H 1S 0.02246 -0.04901 0.09288 0.00961 172 2S 0.07349 -0.26729 0.15854 -0.33373 173 22 C 1S 0.02424 0.13495 0.30046 -0.23017 174 2S 0.11118 -0.72368 -1.06905 -0.01843 175 2PX -0.01061 0.02451 0.01717 -0.06014 176 2PY 0.00806 0.06339 0.11927 -0.04045 177 2PZ -0.01392 0.00662 0.13867 -0.05137 178 3S -0.50380 -0.96123 -4.07435 6.14186 179 3PX -0.07912 -0.32702 0.34584 -0.42296 180 3PY 0.12351 0.03469 -1.29827 1.48386 181 3PZ -0.12287 0.20539 -1.13393 2.20113 182 4XX -0.02094 0.52287 1.03460 -0.46117 183 4YY 0.02655 0.64155 1.20063 -0.65603 184 4ZZ 0.03567 0.52729 1.02467 -0.54530 185 4XY 0.01799 0.01247 -0.01083 -0.00294 186 4XZ -0.01693 -0.03462 0.00668 -0.01267 187 4YZ 0.01212 -0.03558 -0.04752 0.02872 188 23 H 1S 0.02244 0.04904 -0.09285 -0.00963 189 2S 0.07348 0.26712 -0.15849 0.33352 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05539 2 2S -0.05964 0.32425 3 2PX -0.00414 0.01119 0.36207 4 2PY -0.00258 -0.00172 -0.02590 0.40928 5 2PZ 0.00103 0.00609 -0.04104 -0.00840 0.38250 6 3S -0.20722 0.29460 -0.02449 0.00119 -0.04150 7 3PX 0.00600 -0.00897 0.19052 0.02032 0.02341 8 3PY 0.01101 0.00750 0.00669 0.13640 0.02345 9 3PZ 0.00493 -0.00450 0.04800 0.00971 0.17152 10 4XX -0.01152 -0.01222 0.00694 -0.00508 -0.00255 11 4YY -0.01805 0.00132 -0.00440 0.02160 -0.00222 12 4ZZ -0.01386 -0.00723 -0.00709 -0.01088 0.00464 13 4XY 0.00183 -0.00408 -0.00835 -0.00241 0.00372 14 4XZ 0.00227 -0.00531 -0.00635 0.00468 0.00028 15 4YZ 0.00065 -0.00147 0.00302 -0.00259 -0.01125 16 2 H 1S -0.05955 0.11267 -0.03666 0.26327 -0.02322 17 2S -0.01338 0.02603 -0.01208 0.24233 -0.02262 18 3 C 1S 0.01789 -0.03359 -0.05543 0.03741 0.04324 19 2S -0.03601 0.06180 0.11788 -0.07137 -0.08947 20 2PX 0.05883 -0.11739 -0.02472 0.12982 0.19776 21 2PY -0.03613 0.07624 0.13322 -0.04771 -0.08071 22 2PZ -0.04278 0.08489 0.23252 -0.06092 -0.01794 23 3S 0.01598 0.01392 0.05878 -0.10044 -0.03815 24 3PX 0.00363 -0.02779 0.04688 0.05572 0.06963 25 3PY -0.00584 0.00943 0.08916 0.00793 -0.03349 26 3PZ 0.00602 0.00697 0.09711 -0.00442 0.03897 27 4XX -0.00148 0.00241 -0.00836 -0.00444 -0.00521 28 4YY 0.00126 -0.00338 -0.00195 0.01301 0.00262 29 4ZZ -0.00028 0.00037 0.00252 -0.00171 0.01004 30 4XY 0.00377 -0.00670 -0.00288 -0.00163 0.00839 31 4XZ 0.00330 -0.00645 -0.00352 0.00715 -0.00088 32 4YZ -0.00339 0.00642 0.00896 0.00154 -0.00098 33 4 C 1S -0.00333 0.00838 0.00762 -0.01159 -0.00498 34 2S 0.00831 -0.01908 -0.02486 0.02630 0.01549 35 2PX -0.00085 0.00081 -0.00935 -0.00390 -0.02239 36 2PY 0.01243 -0.03366 -0.03066 0.03314 0.01618 37 2PZ 0.00569 -0.01605 -0.03077 0.00546 -0.00819 38 3S -0.00554 -0.01879 0.04543 0.09050 -0.01685 39 3PX 0.00905 -0.00955 -0.04821 -0.00124 -0.00248 40 3PY 0.00497 -0.01899 0.01783 0.04908 0.00503 41 3PZ -0.00598 -0.00239 0.00088 -0.00089 -0.03635 42 4XX 0.00019 -0.00032 0.00279 0.00093 0.00159 43 4YY -0.00099 0.00213 0.00152 -0.00420 -0.00322 44 4ZZ -0.00020 0.00061 -0.00071 -0.00059 -0.00128 45 4XY 0.00170 -0.00348 0.00043 0.00554 0.00751 46 4XZ 0.00011 -0.00017 -0.00170 -0.00007 0.00063 47 4YZ -0.00115 0.00232 0.01012 -0.00206 0.00061 48 5 C 1S -0.00481 0.00619 -0.00412 -0.01019 -0.00183 49 2S 0.00619 -0.01971 0.01193 0.02854 -0.00005 50 2PX -0.00412 0.01193 -0.08926 -0.02636 -0.03457 51 2PY 0.01019 -0.02854 0.02634 0.03709 0.01342 52 2PZ -0.00183 -0.00004 -0.03459 -0.01345 -0.06749 53 3S 0.03169 -0.03069 -0.01489 0.03080 0.03334 54 3PX -0.00253 0.00857 -0.08127 -0.03009 -0.02876 55 3PY 0.01277 -0.00824 -0.01349 -0.01082 0.02536 56 3PZ -0.00220 0.00372 -0.03864 -0.01513 -0.05355 57 4XX -0.00044 -0.00056 -0.00090 0.00064 -0.00093 58 4YY -0.00089 0.00058 -0.00193 -0.00135 -0.00064 59 4ZZ -0.00051 0.00010 0.00231 0.00092 0.00072 60 4XY 0.00036 -0.00059 -0.00101 0.00081 0.00128 61 4XZ -0.00002 -0.00045 0.00018 0.00035 0.00001 62 4YZ -0.00007 0.00001 0.00133 0.00035 -0.00161 63 6 H 1S -0.00244 0.00764 -0.00919 -0.00913 -0.00212 64 2S -0.00297 0.01301 -0.03257 -0.02555 -0.00277 65 7 C 1S 0.01270 -0.02331 0.02057 0.02974 -0.05309 66 2S -0.02437 0.04045 -0.04261 -0.05669 0.10944 67 2PX -0.01613 0.03264 0.00569 -0.02544 0.08328 68 2PY -0.02399 0.05050 -0.02076 -0.03237 0.11273 69 2PZ 0.06443 -0.13791 0.09461 0.12311 -0.23632 70 3S 0.00632 0.02103 -0.08133 -0.10643 0.09424 71 3PX -0.00244 0.01304 0.00479 -0.01309 0.03817 72 3PY -0.00726 0.01367 -0.01629 0.00150 0.04920 73 3PZ 0.01104 -0.04265 0.03230 0.05380 -0.12044 74 4XX 0.00189 -0.00439 0.00724 0.00163 -0.00423 75 4YY 0.00079 -0.00223 0.00074 0.00999 -0.00266 76 4ZZ -0.00456 0.00841 -0.00561 -0.00742 0.00143 77 4XY -0.00116 0.00206 0.00152 0.00092 0.00349 78 4XZ 0.00269 -0.00552 -0.00796 0.00347 -0.00551 79 4YZ 0.00413 -0.00773 0.00366 -0.00356 -0.00853 80 8 H 1S 0.00758 -0.01880 0.02399 0.00143 -0.02446 81 2S 0.01398 -0.02555 0.08457 0.01304 -0.02919 82 9 H 1S 0.00859 -0.02462 0.00260 0.00586 -0.02552 83 2S 0.01365 -0.03240 -0.00834 0.01045 -0.05773 84 10 C 1S -0.00198 0.00435 -0.00326 -0.00938 0.00510 85 2S 0.00480 -0.00996 0.00551 0.01911 -0.01658 86 2PX 0.00163 -0.00339 0.00492 0.00363 -0.00252 87 2PY 0.01003 -0.02611 0.00168 0.03470 -0.03193 88 2PZ -0.00325 0.01488 -0.00472 -0.00813 0.02355 89 3S -0.00402 -0.01079 0.03957 0.07529 -0.00554 90 3PX -0.00051 -0.00436 0.00674 0.00923 -0.00085 91 3PY 0.00566 -0.01790 0.00684 0.05112 -0.02279 92 3PZ 0.00104 0.00713 -0.00969 -0.00260 0.01825 93 4XX -0.00041 0.00107 -0.00144 -0.00084 0.00019 94 4YY -0.00060 0.00089 -0.00251 -0.00209 0.00063 95 4ZZ 0.00017 -0.00083 0.00253 0.00140 0.00067 96 4XY -0.00031 0.00058 0.00061 -0.00065 0.00299 97 4XZ 0.00007 0.00007 0.00204 0.00060 0.00218 98 4YZ 0.00156 -0.00352 0.00251 0.00466 -0.00737 99 11 H 1S -0.00394 0.01087 -0.01109 -0.01066 0.01213 100 2S -0.00621 0.01382 -0.02756 -0.01998 0.01414 101 12 H 1S -0.00213 0.00932 0.00775 -0.00468 0.02425 102 2S -0.00304 0.01041 0.00964 -0.01420 0.03380 103 13 H 1S 0.01340 -0.02783 -0.03374 0.00459 0.03266 104 2S 0.01944 -0.03267 -0.07708 -0.00136 0.06897 105 14 H 1S -0.00749 0.01694 0.03028 -0.01413 -0.01521 106 2S -0.01275 0.02440 0.06256 -0.02916 -0.03376 107 15 C 1S 0.00044 0.00015 0.00280 0.00018 0.00039 108 2S -0.00040 0.00053 -0.00699 -0.00144 -0.00097 109 2PX -0.00120 0.00192 -0.00923 -0.00113 -0.00165 110 2PY -0.00094 0.00120 -0.00765 0.00096 0.00122 111 2PZ -0.00069 0.00153 0.00178 0.00092 0.00297 112 3S -0.00178 -0.00022 -0.01482 -0.00208 0.00006 113 3PX -0.00090 -0.00028 -0.00021 0.00041 -0.00146 114 3PY -0.00040 -0.00006 -0.00390 -0.00155 0.00003 115 3PZ 0.00033 -0.00022 0.01290 0.00204 0.00852 116 4XX 0.00056 -0.00046 0.00293 0.00038 0.00066 117 4YY 0.00015 -0.00017 -0.00012 0.00015 0.00029 118 4ZZ -0.00036 0.00055 -0.00253 -0.00063 -0.00081 119 4XY 0.00035 -0.00077 0.00248 0.00082 0.00109 120 4XZ 0.00020 -0.00023 0.00058 -0.00012 0.00026 121 4YZ 0.00056 -0.00084 0.00279 0.00052 0.00104 122 16 H 1S 0.00172 -0.00203 0.01212 0.00176 0.00297 123 2S 0.00251 -0.00265 0.02558 0.00434 0.00673 124 17 H 1S -0.00159 0.00190 -0.00965 -0.00219 -0.00323 125 2S -0.00268 0.00303 -0.02050 -0.00447 -0.01339 126 18 O 1S -0.00022 -0.00117 0.00063 0.00076 -0.00030 127 2S -0.00032 0.00238 -0.00359 -0.00223 -0.00319 128 2PX -0.00166 0.00953 -0.00379 -0.00692 -0.00465 129 2PY -0.00019 0.00238 -0.00706 -0.00855 -0.00364 130 2PZ 0.00011 0.00383 0.01335 0.00750 0.00382 131 3S 0.00409 0.00521 0.00169 -0.00494 0.01809 132 3PX -0.00060 0.00937 -0.00589 -0.00678 0.00019 133 3PY 0.00061 0.00225 -0.00263 -0.00786 0.00128 134 3PZ -0.00071 0.00479 0.00760 0.00490 -0.00080 135 4XX 0.00017 -0.00071 0.00062 0.00027 -0.00036 136 4YY -0.00034 -0.00003 -0.00058 -0.00013 -0.00124 137 4ZZ -0.00056 0.00036 -0.00177 -0.00065 -0.00164 138 4XY 0.00010 0.00027 0.00016 0.00011 0.00030 139 4XZ 0.00003 -0.00018 0.00038 0.00018 0.00024 140 4YZ 0.00000 0.00000 -0.00059 -0.00025 -0.00059 141 19 O 1S -0.00055 0.00280 -0.00612 -0.00008 0.00045 142 2S 0.00207 -0.00568 0.01311 -0.00036 0.00091 143 2PX 0.01104 -0.01863 0.06907 0.01407 0.02060 144 2PY 0.00203 -0.00108 0.00563 -0.00398 0.00347 145 2PZ 0.01041 -0.01273 0.05965 0.01696 0.03117 146 3S -0.00276 -0.01071 0.03223 0.00197 -0.01439 147 3PX 0.00669 -0.01585 0.06105 0.01357 0.01719 148 3PY 0.00173 0.00045 0.00181 -0.00424 0.00676 149 3PZ 0.00934 -0.01028 0.05511 0.01748 0.03468 150 4XX 0.00007 0.00018 -0.00386 -0.00150 -0.00156 151 4YY 0.00010 0.00080 -0.00008 0.00087 0.00029 152 4ZZ 0.00052 0.00042 0.00246 0.00022 0.00223 153 4XY -0.00037 0.00099 -0.00284 -0.00046 -0.00027 154 4XZ -0.00015 0.00072 -0.00115 -0.00006 -0.00012 155 4YZ -0.00041 0.00062 -0.00100 0.00028 -0.00083 156 20 C 1S -0.00167 0.00243 0.01276 0.00662 0.00400 157 2S 0.00082 -0.01495 -0.01893 -0.00683 -0.00944 158 2PX -0.00707 0.00807 -0.12563 -0.04888 -0.07152 159 2PY 0.00033 -0.00424 -0.03046 -0.02308 -0.01138 160 2PZ -0.01113 0.01637 -0.11413 -0.03325 -0.07664 161 3S 0.02052 -0.00436 -0.04805 -0.04969 0.01513 162 3PX 0.00123 -0.00420 -0.07641 -0.03221 -0.06547 163 3PY -0.00016 -0.00775 -0.02089 0.01225 -0.02429 164 3PZ 0.00288 0.00736 -0.08785 -0.02546 -0.03312 165 4XX -0.00199 0.00365 -0.00610 -0.00340 -0.00692 166 4YY 0.00017 -0.00124 0.00218 0.00333 0.00163 167 4ZZ 0.00013 -0.00082 0.00209 -0.00015 0.00376 168 4XY -0.00079 0.00193 -0.00276 0.00136 -0.00194 169 4XZ -0.00132 0.00312 -0.00608 -0.00243 -0.00172 170 4YZ -0.00088 0.00224 -0.00213 0.00111 -0.00162 171 21 H 1S 0.00728 -0.01743 0.02452 0.00108 0.02455 172 2S 0.00915 -0.01577 0.03752 0.00824 0.04107 173 22 C 1S -0.00114 0.00404 -0.00375 -0.00570 -0.00105 174 2S 0.00347 -0.00401 0.00921 0.00889 0.00595 175 2PX 0.00583 -0.01829 0.00319 0.00681 0.00279 176 2PY 0.00248 -0.00549 0.02461 0.02134 0.01510 177 2PZ 0.00552 -0.01442 0.00961 0.00600 0.00633 178 3S -0.00324 -0.02191 0.01346 0.05143 -0.02247 179 3PX 0.00526 -0.01327 0.01005 0.00737 0.01951 180 3PY -0.00267 -0.00274 0.00818 0.02109 -0.01119 181 3PZ 0.00045 -0.01539 0.01967 0.00913 -0.00857 182 4XX -0.00018 0.00024 0.00130 -0.00011 0.00109 183 4YY -0.00002 0.00001 -0.00060 0.00001 -0.00071 184 4ZZ -0.00013 0.00072 0.00045 -0.00069 0.00016 185 4XY -0.00038 0.00027 -0.00671 -0.00301 -0.00380 186 4XZ 0.00021 -0.00070 0.00222 0.00120 0.00187 187 4YZ -0.00053 0.00045 -0.00640 -0.00218 -0.00407 188 23 H 1S -0.00247 0.00548 -0.02136 -0.01024 -0.01525 189 2S -0.00500 0.00767 -0.02726 -0.01593 -0.02902 6 7 8 9 10 6 3S 0.32239 7 3PX -0.02528 0.11516 8 3PY -0.01324 0.01392 0.06050 9 3PZ -0.03997 0.04604 0.02067 0.09830 10 4XX -0.01118 0.00371 -0.00153 0.00001 0.00146 11 4YY 0.00387 -0.00090 0.00652 -0.00047 -0.00049 12 4ZZ -0.00653 -0.00420 -0.00359 0.00022 0.00006 13 4XY -0.00357 -0.00370 -0.00089 -0.00008 0.00007 14 4XZ -0.00310 -0.00253 0.00111 -0.00140 0.00006 15 4YZ -0.00006 -0.00008 -0.00195 -0.00389 0.00016 16 2 H 1S 0.11495 -0.00542 0.08610 -0.00855 -0.00833 17 2S 0.03231 0.01121 0.07471 -0.00042 -0.00503 18 3 C 1S -0.00871 -0.01080 0.00884 0.00483 -0.00185 19 2S 0.03307 0.03269 -0.02404 -0.01278 0.00294 20 2PX -0.13954 0.02684 0.05559 0.08429 0.01066 21 2PY 0.04842 0.05917 -0.00102 -0.03396 0.00491 22 2PZ 0.08655 0.12143 -0.01976 0.02277 0.00687 23 3S -0.03628 -0.00298 -0.01575 0.00461 0.00413 24 3PX -0.02660 0.04585 0.01745 0.03440 0.00713 25 3PY -0.00316 0.04757 0.00517 -0.00167 0.00295 26 3PZ -0.00408 0.05840 0.00579 0.03248 0.00631 27 4XX 0.00431 -0.00529 -0.00215 -0.00486 -0.00012 28 4YY -0.00309 0.00044 0.00425 0.00205 -0.00020 29 4ZZ -0.00185 0.00256 0.00097 0.00456 0.00006 30 4XY -0.00933 -0.00072 0.00012 0.00457 0.00001 31 4XZ -0.00398 -0.00067 0.00157 -0.00057 -0.00006 32 4YZ 0.00719 0.00549 0.00055 0.00154 -0.00041 33 4 C 1S 0.00440 0.00373 -0.00192 -0.00474 0.00063 34 2S -0.01914 -0.01256 0.00996 0.01010 -0.00135 35 2PX 0.04505 -0.00137 -0.00954 -0.04067 0.00749 36 2PY -0.02589 -0.01775 -0.00695 0.02573 -0.00232 37 2PZ -0.03701 -0.03540 0.00495 -0.01554 0.00590 38 3S -0.00757 0.03266 0.02592 0.00837 -0.00122 39 3PX 0.00837 -0.02687 -0.00431 -0.02529 0.00517 40 3PY -0.01416 0.01663 0.00658 0.01536 -0.00041 41 3PZ 0.00349 -0.00983 -0.00405 -0.02806 0.00468 42 4XX -0.00021 0.00286 -0.00012 0.00128 0.00010 43 4YY 0.00143 -0.00085 -0.00096 -0.00088 0.00005 44 4ZZ 0.00107 -0.00048 -0.00006 -0.00188 -0.00004 45 4XY -0.00611 0.00122 0.00302 0.00405 0.00036 46 4XZ -0.00054 -0.00128 0.00019 0.00057 0.00002 47 4YZ 0.00394 0.00658 -0.00120 0.00139 0.00032 48 5 C 1S 0.03169 -0.00253 -0.01277 -0.00219 -0.00044 49 2S -0.03068 0.00857 0.00824 0.00371 -0.00056 50 2PX -0.01487 -0.08127 0.01348 -0.03864 -0.00090 51 2PY -0.03078 0.03009 -0.01083 0.01511 -0.00064 52 2PZ 0.03336 -0.02877 -0.02537 -0.05354 -0.00093 53 3S -0.04906 -0.00002 0.00805 0.01739 0.00049 54 3PX -0.00001 -0.06554 0.00020 -0.03450 -0.00031 55 3PY -0.00804 -0.00021 -0.01349 0.01201 -0.00007 56 3PZ 0.01740 -0.03451 -0.01202 -0.03857 -0.00168 57 4XX 0.00049 -0.00030 0.00007 -0.00168 0.00051 58 4YY 0.00047 -0.00172 0.00022 -0.00031 -0.00013 59 4ZZ 0.00022 0.00193 0.00011 0.00144 -0.00019 60 4XY -0.00191 -0.00135 0.00109 0.00092 -0.00003 61 4XZ 0.00013 0.00025 -0.00033 0.00010 0.00024 62 4YZ 0.00076 0.00091 0.00000 -0.00167 0.00005 63 6 H 1S 0.00443 -0.01168 0.00984 -0.00210 -0.00013 64 2S 0.01395 -0.02716 0.00273 -0.00651 -0.00078 65 7 C 1S -0.00212 0.00405 0.00786 -0.00610 0.00174 66 2S 0.01758 -0.01144 -0.01851 0.02446 -0.00418 67 2PX 0.03078 0.00293 -0.00055 0.01894 -0.00692 68 2PY 0.03596 -0.00794 -0.01323 0.05283 -0.00067 69 2PZ -0.10752 0.03876 0.01918 -0.09339 0.00572 70 3S 0.00010 -0.04023 -0.03010 0.00611 -0.00363 71 3PX 0.00752 0.00120 0.00236 0.01006 -0.00294 72 3PY 0.01284 -0.00359 -0.00558 0.02106 -0.00104 73 3PZ -0.01530 0.01149 -0.00074 -0.05338 0.00125 74 4XX -0.00481 0.00385 0.00011 -0.00011 0.00053 75 4YY -0.00181 0.00121 0.00365 -0.00043 -0.00014 76 4ZZ 0.00899 -0.00417 -0.00269 -0.00123 -0.00034 77 4XY 0.00210 0.00124 0.00071 0.00110 -0.00024 78 4XZ -0.00332 -0.00466 0.00013 -0.00483 -0.00015 79 4YZ -0.00582 0.00151 -0.00303 -0.00416 0.00029 80 8 H 1S -0.02907 0.01526 -0.00620 0.00037 0.00422 81 2S -0.04721 0.04543 0.00650 0.01671 0.00580 82 9 H 1S -0.01650 -0.00196 -0.00841 -0.02830 -0.00201 83 2S -0.01573 -0.01117 -0.00850 -0.04128 -0.00030 84 10 C 1S 0.00337 -0.00365 -0.00383 0.00211 0.00042 85 2S -0.00842 0.00561 0.00857 -0.00726 -0.00119 86 2PX -0.01168 -0.00379 0.00038 0.00251 -0.00052 87 2PY -0.02825 0.00877 0.01333 -0.02464 -0.00125 88 2PZ -0.01059 -0.01567 0.02778 0.02558 0.00268 89 3S -0.00892 0.03471 0.02662 0.00690 -0.00152 90 3PX -0.00657 0.00148 0.00234 0.00251 -0.00028 91 3PY -0.01694 0.00937 0.01654 -0.01243 -0.00057 92 3PZ -0.00621 -0.01051 0.01217 0.01600 0.00117 93 4XX 0.00055 -0.00168 0.00079 0.00031 0.00014 94 4YY 0.00073 -0.00137 -0.00057 -0.00115 -0.00022 95 4ZZ -0.00051 0.00199 -0.00059 0.00129 0.00010 96 4XY 0.00081 0.00080 -0.00008 0.00093 -0.00018 97 4XZ -0.00023 0.00168 0.00058 0.00220 0.00011 98 4YZ -0.00200 0.00126 0.00038 -0.00351 0.00005 99 11 H 1S 0.01024 -0.00772 0.00434 0.00488 0.00000 100 2S 0.01264 -0.02177 0.00181 -0.00008 -0.00081 101 12 H 1S -0.00544 -0.00104 0.01115 0.02461 0.00129 102 2S -0.00174 0.00368 0.00402 0.02816 0.00242 103 13 H 1S -0.06020 -0.02006 0.01150 0.00830 0.00344 104 2S -0.06071 -0.03811 0.01121 0.01499 0.00210 105 14 H 1S 0.04206 0.02593 -0.00638 -0.01485 0.00043 106 2S 0.05065 0.04155 -0.01568 -0.01948 0.00111 107 15 C 1S -0.00578 0.00103 0.00212 0.00103 0.00013 108 2S 0.00761 -0.00143 -0.00109 -0.00494 0.00008 109 2PX 0.01628 0.00058 -0.00341 -0.01170 -0.00038 110 2PY 0.01415 0.00122 0.00185 -0.00541 -0.00082 111 2PZ 0.00990 0.00154 -0.00727 0.00444 -0.00090 112 3S 0.00725 -0.00452 -0.00147 -0.00638 0.00027 113 3PX -0.00047 0.00193 0.00293 -0.00306 0.00012 114 3PY -0.00283 -0.00134 0.00214 -0.00170 -0.00013 115 3PZ -0.01020 0.00563 0.00604 0.01066 -0.00062 116 4XX -0.00435 0.00128 0.00264 0.00168 0.00014 117 4YY -0.00073 -0.00035 0.00014 0.00045 -0.00004 118 4ZZ 0.00509 -0.00082 -0.00296 -0.00203 -0.00010 119 4XY -0.00034 0.00200 0.00066 0.00125 0.00017 120 4XZ -0.00164 -0.00001 0.00046 0.00098 0.00008 121 4YZ -0.00500 0.00128 0.00164 0.00196 0.00029 122 16 H 1S -0.01987 0.00329 0.01057 0.00974 0.00043 123 2S -0.03335 0.00915 0.01918 0.01740 0.00014 124 17 H 1S 0.02171 -0.00247 -0.01272 -0.00647 -0.00041 125 2S 0.03677 -0.00765 -0.02333 -0.01668 -0.00013 126 18 O 1S 0.00648 0.00010 -0.00382 -0.00054 0.00016 127 2S -0.01565 -0.00149 0.00856 -0.00261 -0.00015 128 2PX -0.01460 -0.00897 0.01865 -0.00558 -0.00284 129 2PY -0.02232 -0.01269 0.00426 -0.00730 0.00031 130 2PZ -0.00650 0.00431 0.01308 0.01188 -0.00284 131 3S -0.02716 0.00157 0.01463 0.01564 -0.00204 132 3PX -0.01028 -0.00967 0.01427 -0.00140 -0.00300 133 3PY -0.01751 -0.00805 0.00376 -0.00179 0.00018 134 3PZ -0.00432 -0.00033 0.01108 0.00555 -0.00243 135 4XX -0.00038 0.00074 -0.00023 -0.00011 0.00029 136 4YY -0.00027 -0.00064 -0.00002 -0.00131 0.00008 137 4ZZ 0.00161 -0.00159 -0.00074 -0.00141 -0.00007 138 4XY -0.00093 -0.00002 0.00074 0.00017 -0.00011 139 4XZ 0.00036 0.00054 -0.00019 0.00018 0.00003 140 4YZ 0.00033 -0.00031 0.00000 -0.00037 0.00002 141 19 O 1S -0.00091 0.00233 0.00431 -0.00490 -0.00004 142 2S 0.01007 -0.00347 -0.01246 0.00929 0.00041 143 2PX -0.07164 0.03905 0.03746 0.03985 0.00525 144 2PY -0.04818 -0.01896 0.00252 0.02104 0.00034 145 2PZ -0.11600 0.02494 0.06406 0.05188 0.00323 146 3S -0.00542 -0.00404 -0.01126 0.01489 -0.00118 147 3PX -0.05882 0.03397 0.03126 0.03322 0.00289 148 3PY -0.03060 -0.01264 0.00130 0.01503 0.00019 149 3PZ -0.08592 0.02658 0.04826 0.04592 0.00237 150 4XX -0.00036 -0.00227 -0.00021 -0.00146 0.00034 151 4YY 0.00331 0.00139 0.00021 -0.00122 -0.00003 152 4ZZ 0.00055 0.00197 -0.00014 0.00122 -0.00006 153 4XY 0.00225 -0.00192 -0.00108 -0.00122 -0.00021 154 4XZ -0.00047 -0.00089 0.00050 -0.00012 -0.00002 155 4YZ 0.00430 -0.00018 -0.00195 -0.00138 -0.00025 156 20 C 1S 0.00545 -0.00211 0.00316 0.00584 -0.00165 157 2S 0.00341 0.00222 -0.01061 -0.01087 0.00321 158 2PX 0.01404 -0.07728 -0.02365 -0.06268 0.00444 159 2PY 0.00094 -0.01460 -0.00349 -0.02343 0.00366 160 2PZ 0.05456 -0.07323 -0.03335 -0.06248 0.00393 161 3S 0.01152 -0.01180 -0.02099 -0.01134 0.00511 162 3PX 0.01238 -0.04913 -0.01955 -0.05075 0.00340 163 3PY 0.00105 -0.01241 -0.00155 -0.02025 0.00222 164 3PZ 0.02295 -0.05310 -0.01768 -0.03829 0.00301 165 4XX 0.00941 -0.00464 -0.00409 -0.00569 -0.00047 166 4YY -0.00337 0.00137 0.00164 0.00184 0.00005 167 4ZZ -0.00482 0.00127 0.00264 0.00272 0.00021 168 4XY 0.00024 -0.00192 0.00214 -0.00164 -0.00036 169 4XZ 0.00298 -0.00420 -0.00126 -0.00207 -0.00030 170 4YZ 0.00132 -0.00315 0.00079 -0.00012 -0.00039 171 21 H 1S -0.02912 0.02618 0.01046 0.01183 0.00239 172 2S -0.03875 0.03203 0.01813 0.02566 0.00120 173 22 C 1S -0.00088 -0.00315 0.00141 -0.00236 -0.00058 174 2S -0.00773 0.00641 0.00190 0.00664 0.00122 175 2PX 0.01257 0.01925 -0.02062 0.00323 0.00602 176 2PY -0.01103 0.01975 0.00195 0.02322 -0.00217 177 2PZ -0.00499 0.02551 -0.01214 0.00099 0.00531 178 3S -0.00630 0.00912 0.00011 -0.00613 0.00382 179 3PX -0.00492 0.01786 -0.00701 0.01243 0.00394 180 3PY -0.00986 0.00106 0.00686 0.00237 -0.00249 181 3PZ 0.00356 0.02410 -0.01100 -0.00466 0.00477 182 4XX -0.00040 0.00126 -0.00026 0.00065 -0.00005 183 4YY 0.00164 -0.00015 -0.00055 -0.00038 0.00006 184 4ZZ -0.00060 -0.00025 0.00095 -0.00006 -0.00008 185 4XY 0.00096 -0.00421 -0.00153 -0.00362 0.00019 186 4XZ 0.00092 0.00229 -0.00100 0.00180 0.00005 187 4YZ 0.00269 -0.00450 -0.00187 -0.00368 0.00025 188 23 H 1S 0.00985 -0.02181 0.00012 -0.01452 0.00008 189 2S 0.01297 -0.02656 -0.00086 -0.02284 -0.00087 11 12 13 14 15 11 4YY 0.00182 12 4ZZ -0.00074 0.00145 13 4XY -0.00025 0.00042 0.00050 14 4XZ 0.00036 -0.00005 0.00012 0.00080 15 4YZ -0.00014 -0.00001 -0.00024 -0.00007 0.00069 16 2 H 1S 0.01643 -0.00987 -0.00312 0.00188 -0.00187 17 2S 0.01564 -0.00878 -0.00285 0.00274 -0.00125 18 3 C 1S 0.00157 0.00015 0.00328 0.00426 -0.00304 19 2S -0.00331 -0.00112 -0.00656 -0.00793 0.00598 20 2PX 0.00171 -0.00203 0.00342 0.00374 -0.00839 21 2PY -0.01210 0.00118 0.00307 -0.00651 -0.00168 22 2PZ -0.00130 -0.01315 -0.00812 -0.00039 0.00159 23 3S -0.00595 0.00237 -0.00374 -0.00648 0.00420 24 3PX 0.00101 -0.00480 -0.00048 0.00183 -0.00311 25 3PY -0.00322 -0.00097 -0.00001 -0.00309 0.00026 26 3PZ -0.00070 -0.00673 -0.00249 0.00093 -0.00118 27 4XX -0.00029 0.00026 0.00035 0.00016 0.00002 28 4YY 0.00092 -0.00037 -0.00017 0.00025 -0.00004 29 4ZZ -0.00040 0.00024 0.00025 -0.00009 -0.00045 30 4XY -0.00024 0.00058 0.00030 -0.00014 -0.00013 31 4XZ 0.00056 -0.00016 0.00001 0.00046 0.00005 32 4YZ 0.00026 -0.00036 -0.00030 -0.00012 0.00013 33 4 C 1S -0.00180 0.00070 0.00113 -0.00051 -0.00077 34 2S 0.00430 -0.00116 -0.00212 0.00101 0.00144 35 2PX -0.00157 -0.00443 -0.00068 0.00347 -0.00200 36 2PY 0.00957 -0.00253 -0.00619 0.00105 0.00442 37 2PZ 0.00049 -0.00436 -0.00133 0.00276 -0.00100 38 3S 0.00659 -0.00368 -0.00410 0.00095 0.00242 39 3PX -0.00046 -0.00272 0.00058 0.00322 -0.00179 40 3PY 0.00486 -0.00245 -0.00242 0.00017 0.00131 41 3PZ -0.00048 -0.00323 -0.00134 0.00196 -0.00003 42 4XX -0.00016 0.00000 0.00022 0.00001 -0.00009 43 4YY -0.00006 0.00001 -0.00029 -0.00021 0.00022 44 4ZZ -0.00025 0.00015 0.00018 -0.00002 -0.00017 45 4XY 0.00013 -0.00015 0.00008 0.00009 -0.00031 46 4XZ 0.00009 0.00001 -0.00005 0.00004 0.00004 47 4YZ -0.00010 -0.00047 -0.00023 0.00000 0.00002 48 5 C 1S -0.00089 -0.00051 -0.00036 -0.00002 0.00007 49 2S 0.00058 0.00010 0.00059 -0.00045 -0.00001 50 2PX -0.00193 0.00232 0.00101 0.00018 -0.00133 51 2PY 0.00135 -0.00092 0.00081 -0.00035 0.00035 52 2PZ -0.00064 0.00072 -0.00128 0.00001 0.00161 53 3S 0.00047 0.00023 0.00191 0.00013 -0.00076 54 3PX -0.00172 0.00194 0.00135 0.00025 -0.00091 55 3PY -0.00022 -0.00011 0.00109 0.00033 0.00000 56 3PZ -0.00031 0.00144 -0.00092 0.00010 0.00167 57 4XX -0.00013 -0.00019 0.00003 0.00024 -0.00005 58 4YY 0.00035 -0.00009 -0.00015 0.00006 -0.00004 59 4ZZ -0.00009 0.00022 0.00005 -0.00015 0.00013 60 4XY 0.00015 -0.00005 -0.00017 0.00003 0.00004 61 4XZ 0.00006 -0.00015 -0.00003 0.00008 0.00000 62 4YZ 0.00004 -0.00013 0.00004 0.00000 -0.00026 63 6 H 1S 0.00080 -0.00010 -0.00063 0.00025 -0.00041 64 2S 0.00150 -0.00034 -0.00074 0.00070 -0.00058 65 7 C 1S 0.00160 -0.00514 -0.00142 0.00202 0.00342 66 2S -0.00340 0.00883 0.00264 -0.00374 -0.00671 67 2PX -0.00077 0.00552 -0.00083 0.00934 -0.00319 68 2PY -0.00957 0.00783 -0.00039 -0.00271 0.00450 69 2PZ 0.00336 0.00083 -0.00418 0.00373 0.00866 70 3S -0.00667 0.01156 0.00427 -0.00375 -0.00651 71 3PX -0.00048 0.00249 -0.00051 0.00452 -0.00142 72 3PY -0.00358 0.00396 0.00017 -0.00108 0.00193 73 3PZ 0.00225 -0.00001 -0.00233 0.00132 0.00441 74 4XX -0.00030 0.00006 -0.00018 -0.00030 0.00042 75 4YY 0.00086 -0.00056 -0.00003 0.00018 -0.00021 76 4ZZ -0.00041 0.00028 0.00004 0.00017 0.00012 77 4XY 0.00003 0.00010 -0.00007 0.00036 -0.00012 78 4XZ 0.00015 0.00050 0.00015 0.00068 0.00012 79 4YZ -0.00032 0.00034 -0.00002 0.00003 0.00031 80 8 H 1S -0.00292 0.00122 0.00000 -0.00736 0.00221 81 2S -0.00212 -0.00213 -0.00171 -0.00626 0.00322 82 9 H 1S -0.00252 0.00812 -0.00084 0.00433 0.00161 83 2S -0.00181 0.00540 -0.00071 0.00556 0.00300 84 10 C 1S -0.00147 0.00048 -0.00026 -0.00002 0.00115 85 2S 0.00323 -0.00116 0.00059 0.00015 -0.00206 86 2PX 0.00055 -0.00009 -0.00009 -0.00098 -0.00043 87 2PY 0.00823 -0.00397 0.00136 0.00095 -0.00747 88 2PZ -0.00097 -0.00003 -0.00052 0.00083 0.00103 89 3S 0.00537 -0.00302 0.00020 0.00004 -0.00257 90 3PX 0.00065 -0.00022 -0.00026 -0.00073 -0.00023 91 3PY 0.00561 -0.00316 0.00005 0.00108 -0.00321 92 3PZ 0.00009 -0.00049 -0.00015 0.00081 0.00057 93 4XX -0.00023 0.00007 -0.00005 0.00006 0.00022 94 4YY 0.00008 0.00022 0.00008 -0.00008 -0.00034 95 4ZZ -0.00010 -0.00005 -0.00001 -0.00002 0.00021 96 4XY -0.00002 0.00016 -0.00002 0.00031 -0.00008 97 4XZ 0.00004 -0.00006 0.00001 0.00000 0.00002 98 4YZ 0.00018 -0.00001 -0.00014 0.00009 0.00020 99 11 H 1S -0.00150 0.00116 -0.00008 0.00098 0.00103 100 2S -0.00214 0.00228 -0.00024 0.00119 0.00089 101 12 H 1S -0.00101 -0.00009 -0.00009 -0.00074 0.00098 102 2S -0.00204 -0.00035 0.00015 -0.00102 0.00108 103 13 H 1S -0.00522 0.00583 0.00373 -0.00365 -0.00226 104 2S -0.00500 0.00637 0.00551 -0.00137 -0.00401 105 14 H 1S -0.00257 0.00005 0.00096 -0.00024 -0.00056 106 2S -0.00382 -0.00042 0.00056 -0.00106 -0.00006 107 15 C 1S 0.00012 0.00005 -0.00008 -0.00021 0.00008 108 2S -0.00017 0.00015 0.00004 0.00079 -0.00012 109 2PX 0.00010 0.00035 -0.00011 0.00051 -0.00001 110 2PY 0.00010 0.00049 0.00030 0.00036 0.00000 111 2PZ 0.00043 0.00007 -0.00016 -0.00021 -0.00018 112 3S -0.00001 0.00017 0.00013 0.00132 -0.00020 113 3PX 0.00018 0.00007 -0.00017 -0.00004 -0.00010 114 3PY -0.00011 0.00037 0.00012 0.00019 0.00001 115 3PZ 0.00031 0.00029 -0.00032 -0.00022 -0.00035 116 4XX -0.00002 0.00001 -0.00006 -0.00009 -0.00003 117 4YY 0.00002 0.00002 0.00004 0.00004 0.00000 118 4ZZ -0.00001 -0.00005 0.00002 0.00000 0.00001 119 4XY -0.00001 -0.00011 0.00001 0.00003 0.00001 120 4XZ -0.00003 0.00000 0.00001 0.00001 -0.00001 121 4YZ -0.00003 -0.00010 -0.00002 0.00009 0.00001 122 16 H 1S -0.00013 0.00002 -0.00017 -0.00033 -0.00009 123 2S 0.00011 0.00022 -0.00051 -0.00109 -0.00023 124 17 H 1S 0.00004 -0.00012 0.00005 0.00015 0.00005 125 2S -0.00013 -0.00056 0.00040 -0.00007 0.00040 126 18 O 1S -0.00010 -0.00031 0.00006 0.00004 0.00004 127 2S 0.00016 0.00063 -0.00016 0.00011 -0.00001 128 2PX 0.00026 0.00265 -0.00115 -0.00161 -0.00050 129 2PY -0.00054 0.00067 -0.00047 0.00051 -0.00006 130 2PZ 0.00099 0.00150 -0.00068 -0.00201 -0.00048 131 3S 0.00017 0.00190 0.00008 -0.00077 -0.00019 132 3PX 0.00024 0.00241 -0.00085 -0.00155 -0.00045 133 3PY -0.00053 0.00060 -0.00034 0.00030 -0.00009 134 3PZ 0.00075 0.00124 -0.00066 -0.00166 -0.00040 135 4XX -0.00002 -0.00014 0.00003 0.00010 0.00000 136 4YY -0.00001 -0.00003 -0.00003 0.00005 0.00001 137 4ZZ -0.00002 0.00003 -0.00001 -0.00002 0.00000 138 4XY 0.00004 0.00007 -0.00002 -0.00008 -0.00002 139 4XZ -0.00001 -0.00002 0.00001 0.00002 0.00001 140 4YZ -0.00001 0.00003 0.00000 0.00002 -0.00002 141 19 O 1S 0.00023 0.00028 0.00006 0.00016 -0.00004 142 2S -0.00057 -0.00073 -0.00024 -0.00033 0.00003 143 2PX -0.00063 -0.00150 -0.00124 0.00002 -0.00016 144 2PY -0.00012 0.00008 0.00006 0.00037 -0.00016 145 2PZ 0.00033 0.00018 -0.00018 0.00185 -0.00029 146 3S 0.00000 0.00002 -0.00066 -0.00128 0.00089 147 3PX -0.00012 -0.00064 -0.00115 -0.00045 -0.00004 148 3PY -0.00012 0.00002 0.00016 0.00014 -0.00027 149 3PZ 0.00031 -0.00019 -0.00042 0.00087 -0.00061 150 4XX -0.00012 -0.00005 0.00011 0.00028 0.00001 151 4YY 0.00005 -0.00008 -0.00002 0.00002 -0.00002 152 4ZZ -0.00003 -0.00002 -0.00007 -0.00009 -0.00007 153 4XY 0.00001 0.00009 0.00002 0.00003 -0.00003 154 4XZ 0.00004 0.00000 0.00003 -0.00008 -0.00001 155 4YZ 0.00005 -0.00001 -0.00002 -0.00018 0.00002 156 20 C 1S 0.00035 -0.00053 -0.00040 -0.00138 -0.00024 157 2S -0.00180 -0.00005 0.00127 0.00352 0.00079 158 2PX -0.00248 0.00107 0.00355 0.00702 0.00195 159 2PY -0.00289 0.00120 -0.00073 0.00350 -0.00063 160 2PZ -0.00055 -0.00172 0.00299 0.00288 0.00184 161 3S -0.00437 0.00028 0.00228 0.00461 -0.00002 162 3PX -0.00191 0.00066 0.00196 0.00470 0.00193 163 3PY 0.00015 -0.00086 -0.00017 0.00263 0.00023 164 3PZ -0.00113 -0.00039 0.00239 0.00304 0.00037 165 4XX 0.00000 0.00012 -0.00002 -0.00027 0.00016 166 4YY 0.00018 -0.00011 -0.00001 0.00007 -0.00004 167 4ZZ -0.00007 0.00006 -0.00004 0.00002 -0.00016 168 4XY 0.00013 0.00017 -0.00003 -0.00001 0.00001 169 4XZ 0.00002 0.00012 0.00013 0.00000 0.00002 170 4YZ 0.00019 0.00003 -0.00004 -0.00028 0.00000 171 21 H 1S -0.00186 0.00093 -0.00061 0.00260 -0.00068 172 2S -0.00106 0.00101 -0.00062 0.00082 -0.00128 173 22 C 1S -0.00021 0.00075 -0.00041 -0.00035 -0.00023 174 2S 0.00063 -0.00127 0.00057 0.00042 0.00020 175 2PX -0.00052 -0.00316 0.00186 0.00340 0.00077 176 2PY 0.00154 -0.00055 0.00100 -0.00121 0.00070 177 2PZ -0.00030 -0.00259 0.00132 0.00269 0.00063 178 3S 0.00230 -0.00391 0.00034 0.00205 0.00080 179 3PX -0.00040 -0.00182 0.00102 0.00161 0.00009 180 3PY 0.00159 0.00041 -0.00008 -0.00080 0.00049 181 3PZ -0.00030 -0.00267 0.00056 0.00211 0.00061 182 4XX -0.00002 0.00004 -0.00002 -0.00001 0.00003 183 4YY -0.00001 -0.00007 0.00004 0.00006 0.00002 184 4ZZ -0.00003 0.00011 -0.00010 -0.00009 -0.00009 185 4XY -0.00014 0.00008 0.00015 0.00029 0.00008 186 4XZ 0.00004 -0.00014 0.00006 -0.00002 0.00000 187 4YZ -0.00008 -0.00008 0.00014 0.00020 0.00006 188 23 H 1S -0.00041 0.00042 -0.00030 0.00018 -0.00028 189 2S -0.00052 0.00119 -0.00027 -0.00003 -0.00006 16 17 18 19 20 16 2 H 1S 0.21712 17 2S 0.17440 0.16355 18 3 C 1S 0.01191 0.01299 2.05281 19 2S -0.02362 -0.02258 -0.06115 0.32265 20 2PX 0.02306 0.04380 -0.00067 -0.00484 0.37619 21 2PY -0.03645 -0.07225 -0.00016 -0.00179 0.00119 22 2PZ -0.01349 -0.00913 0.00043 0.00531 -0.02997 23 3S -0.06220 -0.05662 -0.16361 0.24866 0.02212 24 3PX 0.01726 0.02678 -0.00326 0.01739 0.17601 25 3PY -0.00542 -0.00844 -0.00301 0.01630 0.00846 26 3PZ -0.00750 -0.00033 0.00460 -0.01539 0.07000 27 4XX -0.00163 -0.00336 -0.01469 -0.00848 -0.00596 28 4YY 0.00783 0.00863 -0.01701 -0.00296 0.00395 29 4ZZ -0.00249 -0.00300 -0.01550 -0.00632 0.00561 30 4XY -0.00409 -0.00226 -0.00121 0.00186 0.00522 31 4XZ 0.00314 0.00472 0.00467 -0.00969 -0.00106 32 4YZ 0.00322 0.00244 0.00186 -0.00315 -0.01100 33 4 C 1S -0.00869 -0.01239 0.01692 -0.03305 -0.00295 34 2S 0.01886 0.02562 -0.03305 0.05634 0.00729 35 2PX -0.00144 -0.00865 -0.00295 0.00729 0.12926 36 2PY 0.03545 0.07001 -0.07818 0.16029 0.00836 37 2PZ 0.00185 0.00348 -0.00240 -0.00135 0.10474 38 3S 0.05548 0.06321 -0.00349 0.03560 -0.00962 39 3PX -0.00102 -0.00478 -0.00088 -0.00639 0.10573 40 3PY 0.03132 0.04719 -0.01365 0.04391 0.01369 41 3PZ 0.00051 -0.00121 -0.00183 0.00681 0.05991 42 4XX -0.00040 -0.00029 0.00255 -0.00569 0.00048 43 4YY -0.00129 -0.00121 -0.00670 0.01176 -0.00130 44 4ZZ -0.00074 -0.00173 0.00259 -0.00585 -0.00087 45 4XY 0.00159 0.00224 -0.00009 -0.00040 0.01287 46 4XZ 0.00027 0.00049 -0.00063 0.00155 0.00074 47 4YZ -0.00095 -0.00046 0.00018 0.00007 0.00023 48 5 C 1S -0.00244 -0.00297 -0.00333 0.00831 -0.00085 49 2S 0.00763 0.01301 0.00838 -0.01908 0.00081 50 2PX -0.00919 -0.03258 0.00762 -0.02486 -0.00936 51 2PY 0.00913 0.02555 0.01159 -0.02629 0.00389 52 2PZ -0.00212 -0.00279 -0.00498 0.01550 -0.02240 53 3S 0.00443 0.01396 0.00440 -0.01915 0.04507 54 3PX -0.01168 -0.02717 0.00373 -0.01256 -0.00138 55 3PY -0.00984 -0.00273 0.00192 -0.00996 0.00953 56 3PZ -0.00210 -0.00652 -0.00474 0.01010 -0.04068 57 4XX -0.00013 -0.00078 0.00063 -0.00135 0.00748 58 4YY 0.00080 0.00150 -0.00180 0.00430 -0.00157 59 4ZZ -0.00010 -0.00034 0.00070 -0.00116 -0.00443 60 4XY 0.00063 0.00074 -0.00113 0.00212 0.00069 61 4XZ 0.00025 0.00070 -0.00051 0.00101 0.00347 62 4YZ 0.00041 0.00058 0.00077 -0.00144 0.00200 63 6 H 1S 0.00177 -0.00102 -0.00869 0.01886 -0.00144 64 2S -0.00102 -0.00333 -0.01239 0.02562 -0.00864 65 7 C 1S 0.01132 0.01371 -0.00300 0.00560 -0.00464 66 2S -0.02324 -0.02617 0.00630 -0.01496 0.01225 67 2PX -0.00613 -0.01349 0.00822 -0.02139 0.00173 68 2PY -0.03138 -0.06027 0.00155 -0.00386 0.00262 69 2PZ 0.03099 0.06518 -0.01169 0.03072 -0.04495 70 3S -0.06133 -0.06555 0.00719 -0.01552 0.00301 71 3PX -0.00466 -0.00745 0.00449 -0.00887 0.00098 72 3PY -0.00682 -0.01814 0.00383 -0.00835 0.00363 73 3PZ 0.02343 0.03476 -0.00786 0.01810 -0.04039 74 4XX -0.00169 -0.00054 -0.00121 0.00245 0.00006 75 4YY 0.00661 0.00732 0.00061 -0.00140 0.00259 76 4ZZ -0.00180 -0.00464 -0.00030 0.00014 -0.00511 77 4XY 0.00108 0.00046 0.00020 -0.00065 0.00119 78 4XZ 0.00100 0.00155 0.00130 -0.00289 -0.00043 79 4YZ -0.00493 -0.00213 -0.00048 0.00129 -0.00368 80 8 H 1S -0.01380 -0.00767 -0.00763 0.01920 -0.00656 81 2S -0.01177 0.00025 -0.01107 0.02878 -0.00422 82 9 H 1S -0.00930 -0.00534 0.00169 -0.00354 -0.02397 83 2S -0.00663 -0.00315 0.00163 -0.00425 -0.01983 84 10 C 1S -0.00723 -0.00942 -0.00257 0.00476 0.00007 85 2S 0.01486 0.01986 0.00458 -0.00827 -0.00433 86 2PX 0.00170 0.00521 0.00190 -0.00429 -0.00988 87 2PY 0.03615 0.06071 0.00372 -0.00821 0.02702 88 2PZ -0.00436 -0.02129 -0.00740 0.01106 0.01631 89 3S 0.04579 0.05054 0.01322 -0.02238 0.01055 90 3PX 0.00448 0.00654 0.00114 -0.00178 -0.00280 91 3PY 0.03711 0.04865 0.00337 -0.00706 0.02428 92 3PZ 0.00006 -0.00618 -0.00484 0.00681 0.01217 93 4XX -0.00079 -0.00232 -0.00032 0.00038 0.00046 94 4YY -0.00015 0.00022 -0.00014 0.00031 -0.00079 95 4ZZ -0.00013 0.00025 0.00031 -0.00054 0.00010 96 4XY -0.00028 -0.00031 0.00008 -0.00038 0.00044 97 4XZ 0.00015 0.00030 -0.00016 0.00034 0.00092 98 4YZ 0.00195 0.00306 -0.00024 0.00092 -0.00142 99 11 H 1S -0.00689 -0.01807 -0.00055 0.00018 0.00016 100 2S -0.01107 -0.02525 -0.00082 -0.00032 -0.00248 101 12 H 1S -0.00563 -0.01413 -0.00115 0.00107 0.00302 102 2S -0.01298 -0.02005 -0.00181 0.00204 0.01673 103 13 H 1S -0.02200 -0.02787 -0.06071 0.11256 0.14362 104 2S -0.02601 -0.03418 -0.01402 0.02576 0.13442 105 14 H 1S -0.00965 -0.01979 0.01233 -0.02542 -0.01705 106 2S -0.01855 -0.02647 0.01533 -0.02619 -0.03432 107 15 C 1S -0.00016 0.00049 -0.00041 0.00056 -0.00205 108 2S -0.00028 -0.00331 0.00096 -0.00225 0.00627 109 2PX 0.00123 -0.00391 0.00107 -0.00265 0.00580 110 2PY 0.00169 -0.00499 0.00163 -0.00251 -0.00004 111 2PZ 0.00227 0.00622 0.00023 0.00003 -0.00656 112 3S -0.00007 -0.00350 0.00170 -0.00309 0.01021 113 3PX 0.00065 -0.00148 -0.00050 0.00093 0.00026 114 3PY -0.00099 -0.00243 0.00065 -0.00162 -0.00012 115 3PZ 0.00056 0.00285 -0.00063 0.00159 -0.00954 116 4XX -0.00033 -0.00038 -0.00026 0.00081 -0.00170 117 4YY 0.00004 0.00028 0.00015 -0.00053 0.00084 118 4ZZ 0.00016 0.00013 0.00006 -0.00027 0.00088 119 4XY -0.00002 0.00007 0.00001 0.00032 0.00117 120 4XZ -0.00030 0.00000 0.00001 -0.00008 0.00033 121 4YZ -0.00039 0.00050 -0.00009 0.00010 0.00136 122 16 H 1S -0.00140 -0.00041 -0.00114 0.00323 -0.00734 123 2S -0.00091 0.00084 -0.00252 0.00657 -0.01858 124 17 H 1S 0.00095 0.00160 0.00060 -0.00123 0.00330 125 2S 0.00107 0.00182 0.00074 -0.00223 0.00888 126 18 O 1S 0.00035 0.00089 0.00007 0.00040 0.00321 127 2S -0.00099 -0.00248 0.00022 -0.00139 -0.00582 128 2PX -0.00064 -0.01054 -0.00257 0.00626 -0.04654 129 2PY -0.00486 -0.00384 -0.00134 -0.00019 -0.00319 130 2PZ 0.00630 0.00259 -0.00130 0.00361 -0.03071 131 3S -0.00316 -0.00378 -0.00155 -0.00179 -0.02325 132 3PX -0.00035 -0.00832 -0.00267 0.00525 -0.04324 133 3PY -0.00492 -0.00408 -0.00133 0.00033 -0.00294 134 3PZ 0.00532 0.00127 -0.00124 0.00379 -0.02749 135 4XX -0.00019 0.00010 0.00020 -0.00021 0.00302 136 4YY 0.00000 -0.00010 0.00010 -0.00004 0.00051 137 4ZZ -0.00004 -0.00034 0.00020 -0.00016 -0.00121 138 4XY 0.00017 -0.00001 -0.00008 0.00015 -0.00130 139 4XZ 0.00001 0.00008 0.00000 0.00000 0.00049 140 4YZ -0.00009 -0.00032 0.00005 -0.00012 0.00006 141 19 O 1S 0.00111 -0.00395 0.00052 -0.00201 0.00349 142 2S -0.00243 0.00849 -0.00189 0.00462 -0.00390 143 2PX -0.00626 0.00214 -0.00395 0.01584 -0.00884 144 2PY -0.00396 0.01355 -0.00091 -0.00375 0.00009 145 2PZ -0.00271 0.00210 -0.00008 0.00013 0.00216 146 3S -0.00225 0.01632 -0.00039 0.01149 -0.03961 147 3PX -0.00366 0.00331 -0.00274 0.01328 -0.01518 148 3PY -0.00325 0.00781 -0.00105 -0.00295 0.00388 149 3PZ -0.00043 0.00472 -0.00115 0.00086 0.00654 150 4XX -0.00074 -0.00106 0.00002 -0.00078 0.00221 151 4YY 0.00088 -0.00042 -0.00031 0.00001 0.00128 152 4ZZ 0.00000 0.00012 -0.00038 0.00005 0.00087 153 4XY 0.00031 -0.00007 0.00007 -0.00077 0.00047 154 4XZ 0.00026 -0.00013 -0.00014 -0.00012 0.00005 155 4YZ 0.00070 0.00051 0.00002 0.00031 -0.00143 156 20 C 1S 0.00503 0.00458 -0.00247 0.00390 -0.01077 157 2S -0.00907 -0.00599 0.00405 -0.00797 0.02540 158 2PX -0.01924 -0.02957 0.00643 -0.02262 0.02887 159 2PY -0.01721 -0.02381 0.00207 -0.00525 0.01533 160 2PZ -0.00411 -0.01471 0.00276 -0.00599 0.00688 161 3S -0.03397 -0.03728 0.00564 -0.01488 0.06310 162 3PX -0.01561 -0.02076 0.00796 -0.01053 0.00784 163 3PY 0.00671 0.00652 0.00434 -0.00909 0.02288 164 3PZ -0.00780 -0.01655 0.00218 -0.01290 0.03187 165 4XX 0.00019 -0.00124 -0.00108 0.00173 -0.00805 166 4YY 0.00147 0.00225 0.00005 -0.00074 0.00339 167 4ZZ -0.00093 -0.00093 -0.00020 -0.00025 0.00147 168 4XY 0.00185 0.00029 0.00014 -0.00029 -0.00409 169 4XZ 0.00018 -0.00080 0.00051 -0.00110 -0.00235 170 4YZ 0.00191 0.00131 -0.00041 0.00067 -0.00565 171 21 H 1S -0.01100 -0.00797 0.00195 -0.00598 0.03032 172 2S -0.00733 -0.00375 0.00053 -0.00296 0.02554 173 22 C 1S -0.00212 -0.00397 -0.00121 0.00225 -0.01345 174 2S 0.00348 0.00649 0.00129 -0.00316 0.02801 175 2PX -0.00406 0.00506 0.00529 -0.01226 0.08191 176 2PY 0.01147 0.02195 0.00060 -0.00090 -0.00694 177 2PZ -0.00400 0.00620 0.00285 -0.00691 0.06451 178 3S 0.02476 0.03429 0.00734 -0.01230 0.06716 179 3PX -0.00357 0.00292 0.00222 -0.00902 0.06087 180 3PY 0.01368 0.01741 0.00212 -0.00248 -0.03105 181 3PZ -0.00178 0.00604 0.00397 -0.00410 0.05271 182 4XX -0.00019 0.00019 -0.00019 0.00018 -0.00161 183 4YY 0.00019 0.00012 -0.00003 0.00017 0.00101 184 4ZZ -0.00024 -0.00077 -0.00034 0.00050 -0.00149 185 4XY -0.00130 -0.00179 0.00008 -0.00077 0.00070 186 4XZ 0.00036 0.00123 0.00023 -0.00034 0.00178 187 4YZ -0.00063 -0.00132 0.00024 -0.00067 0.00187 188 23 H 1S -0.00264 -0.01052 0.00030 -0.00027 -0.00340 189 2S -0.00410 -0.01335 0.00056 0.00036 -0.02841 21 22 23 24 25 21 2PY 0.41170 22 2PZ 0.00110 0.38735 23 3S -0.00969 -0.03214 0.25658 24 3PX 0.00821 0.07819 0.00071 0.11424 25 3PY 0.13862 0.02025 -0.00375 0.01399 0.06130 26 3PZ 0.00483 0.17791 -0.01303 0.07215 0.01164 27 4XX 0.00664 -0.00359 -0.00534 -0.00360 0.00030 28 4YY -0.01230 -0.00061 -0.00284 0.00132 -0.00283 29 4ZZ 0.00920 -0.00128 -0.00292 0.00168 0.00273 30 4XY -0.00013 -0.01186 0.00409 -0.00105 0.00035 31 4XZ -0.00950 0.00187 -0.00850 -0.00039 -0.00284 32 4YZ -0.00154 0.00881 -0.00630 -0.00273 0.00069 33 4 C 1S 0.07818 -0.00243 -0.00349 -0.00087 0.01365 34 2S -0.16030 -0.00129 0.03560 -0.00640 -0.04390 35 2PX -0.00831 0.10474 -0.00962 0.10573 -0.01366 36 2PY -0.31017 0.00100 0.12792 0.01574 -0.09141 37 2PZ -0.00084 0.10600 0.04448 0.05383 -0.01162 38 3S -0.12790 0.04454 -0.01466 0.00468 -0.01707 39 3PX -0.01572 0.05383 0.00468 0.06746 -0.01779 40 3PY -0.09140 0.01169 0.01708 0.01781 -0.01566 41 3PZ 0.01614 0.08689 0.01534 0.04684 -0.00089 42 4XX 0.00877 0.00024 -0.00643 0.00101 0.00376 43 4YY -0.00531 0.00026 0.01171 -0.00009 -0.00248 44 4ZZ 0.00890 -0.00164 -0.00535 -0.00102 0.00256 45 4XY 0.00170 0.00012 0.00260 0.00551 0.00062 46 4XZ -0.00314 -0.00041 0.00361 0.00035 -0.00183 47 4YZ -0.00015 0.01359 -0.00412 0.00453 0.00151 48 5 C 1S -0.01243 0.00569 -0.00554 0.00905 -0.00497 49 2S 0.03365 -0.01607 -0.01879 -0.00955 0.01899 50 2PX 0.03064 -0.03080 0.04543 -0.04822 -0.01783 51 2PY 0.03313 -0.00548 -0.09051 0.00124 0.04908 52 2PZ -0.01620 -0.00819 -0.01681 -0.00249 -0.00506 53 3S 0.02588 -0.03704 -0.00758 0.00838 0.01416 54 3PX 0.01773 -0.03541 0.03266 -0.02688 -0.01663 55 3PY -0.00696 -0.00496 -0.02593 0.00430 0.00657 56 3PZ -0.02573 -0.01554 0.00838 -0.02530 -0.01538 57 4XX 0.00232 0.00589 -0.00122 0.00516 0.00041 58 4YY -0.00957 0.00050 0.00659 -0.00046 -0.00486 59 4ZZ 0.00252 -0.00436 -0.00367 -0.00272 0.00245 60 4XY -0.00619 0.00134 0.00410 -0.00058 -0.00242 61 4XZ -0.00104 0.00276 0.00095 0.00322 -0.00017 62 4YZ 0.00443 0.00100 -0.00242 0.00179 0.00131 63 6 H 1S -0.03545 0.00187 0.05549 -0.00102 -0.03132 64 2S -0.07001 0.00351 0.06321 -0.00477 -0.04719 65 7 C 1S 0.00163 0.01211 0.00529 -0.00017 0.00382 66 2S -0.00613 -0.03004 -0.00811 -0.00287 -0.00836 67 2PX -0.01052 -0.03104 -0.02616 -0.00633 -0.02655 68 2PY 0.00398 -0.00719 0.00987 -0.00896 0.00609 69 2PZ 0.00703 0.02368 -0.00232 -0.00251 0.03110 70 3S 0.01220 -0.07678 0.01488 -0.02179 -0.01663 71 3PX -0.00721 -0.01253 -0.00588 -0.00424 -0.01381 72 3PY 0.00410 -0.02187 -0.01042 -0.00546 0.00612 73 3PZ -0.00941 0.01989 -0.00917 -0.00446 0.00845 74 4XX 0.00208 0.00511 0.00178 0.00130 0.00286 75 4YY -0.00167 -0.00212 -0.00262 0.00108 -0.00003 76 4ZZ 0.00111 -0.00087 0.00043 -0.00257 -0.00170 77 4XY 0.00022 0.00022 -0.00113 0.00076 -0.00091 78 4XZ -0.00295 -0.00896 -0.00249 -0.00172 -0.00211 79 4YZ 0.00170 0.00027 -0.00106 -0.00098 0.00183 80 8 H 1S 0.01490 0.03093 0.01804 0.00336 0.02723 81 2S 0.02116 0.07118 0.02602 0.01116 0.03699 82 9 H 1S -0.00267 -0.02741 -0.01509 -0.01273 -0.00279 83 2S 0.00096 -0.02211 -0.01587 -0.00778 -0.00269 84 10 C 1S -0.00367 0.00691 0.01064 0.00080 -0.00347 85 2S 0.00674 -0.01714 -0.02111 -0.00312 0.00635 86 2PX 0.00740 -0.01203 -0.01032 -0.00922 0.01592 87 2PY -0.01149 -0.00322 -0.01833 0.01840 -0.00771 88 2PZ -0.02285 0.02531 0.07926 -0.00126 -0.02534 89 3S 0.02934 -0.01865 -0.05518 0.00750 0.02596 90 3PX 0.00154 -0.00389 -0.00627 -0.00306 0.00816 91 3PY -0.00837 0.00270 -0.01615 0.01527 -0.00139 92 3PZ -0.02355 0.01110 0.03890 0.00164 -0.01603 93 4XX 0.00009 0.00093 0.00339 -0.00055 -0.00108 94 4YY -0.00193 -0.00189 0.00114 -0.00065 -0.00177 95 4ZZ 0.00206 0.00072 -0.00281 0.00070 0.00240 96 4XY -0.00106 -0.00046 -0.00081 0.00029 -0.00118 97 4XZ -0.00084 0.00058 0.00035 0.00122 0.00038 98 4YZ 0.00008 -0.00001 -0.00125 0.00014 0.00087 99 11 H 1S -0.00254 0.00080 0.01826 -0.00492 -0.01325 100 2S -0.00695 -0.00614 0.02669 -0.01262 -0.02033 101 12 H 1S 0.00057 0.00693 0.02282 -0.00289 0.00354 102 2S 0.00440 0.02171 0.02058 0.00988 0.00586 103 13 H 1S 0.13206 -0.17757 0.11844 0.03332 0.04140 104 2S 0.11902 -0.16939 0.05628 0.02189 0.02827 105 14 H 1S 0.04221 0.01382 -0.06008 0.00552 0.01938 106 2S 0.08480 0.03894 -0.06802 0.00750 0.03689 107 15 C 1S 0.00099 -0.00039 0.00371 -0.00284 0.00063 108 2S -0.00078 0.00209 -0.00762 0.00627 -0.00237 109 2PX -0.00134 0.00229 -0.01488 0.00771 -0.00547 110 2PY -0.00252 -0.00480 -0.01445 0.00479 -0.00390 111 2PZ -0.00066 -0.00836 -0.00497 -0.00515 -0.00100 112 3S -0.00743 0.00090 -0.00883 0.00884 -0.00509 113 3PX -0.00262 0.00254 -0.00098 0.00089 -0.00209 114 3PY -0.00124 -0.00157 0.00168 -0.00119 -0.00242 115 3PZ -0.00084 -0.00782 0.00602 -0.01063 0.00093 116 4XX 0.00020 -0.00046 0.00254 -0.00193 0.00058 117 4YY 0.00008 0.00035 0.00039 0.00040 0.00019 118 4ZZ 0.00010 0.00005 -0.00298 0.00152 -0.00060 119 4XY 0.00028 0.00141 -0.00190 0.00185 0.00113 120 4XZ 0.00027 0.00043 0.00113 -0.00010 0.00044 121 4YZ 0.00032 0.00176 0.00211 0.00027 0.00093 122 16 H 1S 0.00013 -0.00203 0.01392 -0.00890 0.00351 123 2S -0.00028 -0.00618 0.02352 -0.01995 0.00502 124 17 H 1S -0.00015 -0.00036 -0.01306 0.00594 -0.00280 125 2S 0.00377 0.00546 -0.02039 0.01436 -0.00250 126 18 O 1S 0.00044 0.00289 -0.00680 0.00439 0.00254 127 2S -0.00008 -0.00443 0.01604 -0.00922 -0.00652 128 2PX -0.00751 -0.03393 0.03360 -0.04758 -0.01538 129 2PY -0.00220 -0.00070 0.02510 -0.01524 -0.00645 130 2PZ -0.00291 -0.02132 0.01777 -0.02881 -0.00150 131 3S -0.00515 -0.02646 0.02762 -0.02816 -0.00832 132 3PX -0.00920 -0.03503 0.02827 -0.04360 -0.01313 133 3PY -0.00126 -0.00078 0.02021 -0.01181 -0.00428 134 3PZ -0.00259 -0.01864 0.01700 -0.02612 -0.00303 135 4XX 0.00081 0.00285 -0.00092 0.00276 0.00079 136 4YY 0.00014 0.00092 0.00042 0.00014 -0.00029 137 4ZZ 0.00023 -0.00083 -0.00047 -0.00078 -0.00022 138 4XY -0.00021 -0.00124 0.00143 -0.00173 -0.00056 139 4XZ 0.00007 0.00042 -0.00074 0.00072 0.00021 140 4YZ 0.00018 0.00001 -0.00016 0.00016 0.00000 141 19 O 1S -0.00093 0.00062 0.00047 0.00122 -0.00509 142 2S 0.00300 0.00148 -0.00838 0.00287 0.01131 143 2PX 0.00283 0.00939 0.01496 -0.00657 0.02171 144 2PY 0.00134 0.00070 0.05041 -0.02109 0.00456 145 2PZ -0.00147 0.00863 0.05317 -0.01869 0.01418 146 3S 0.00330 -0.01489 0.00573 -0.02430 0.01790 147 3PX -0.00002 0.00299 0.01428 -0.01212 0.01653 148 3PY 0.00040 0.00130 0.03373 -0.01197 0.00199 149 3PZ -0.00071 0.00989 0.03710 -0.01073 0.01246 150 4XX 0.00013 0.00087 0.00005 0.00167 -0.00037 151 4YY 0.00017 0.00115 -0.00286 0.00202 -0.00047 152 4ZZ 0.00064 0.00156 -0.00033 0.00072 0.00026 153 4XY -0.00026 -0.00047 0.00000 0.00000 -0.00088 154 4XZ 0.00000 -0.00024 0.00114 -0.00050 -0.00015 155 4YZ -0.00017 -0.00102 -0.00179 -0.00033 -0.00047 156 20 C 1S 0.00027 -0.00437 0.01010 -0.01205 0.00300 157 2S -0.00107 0.01093 -0.02310 0.02809 -0.00304 158 2PX 0.00088 0.00096 0.00196 0.02418 -0.01868 159 2PY -0.00124 0.00988 -0.01381 0.01781 -0.00548 160 2PZ 0.00233 -0.01185 -0.01924 0.01824 -0.00934 161 3S -0.00056 0.03622 -0.00905 0.05221 -0.01645 162 3PX 0.00184 -0.00069 -0.00674 0.01416 -0.01018 163 3PY -0.00275 0.01586 -0.01457 0.01938 -0.00091 164 3PZ 0.00394 -0.00701 -0.00457 0.02117 -0.01172 165 4XX 0.00030 -0.00437 -0.00151 -0.00382 -0.00110 166 4YY -0.00025 0.00152 0.00115 0.00123 0.00034 167 4ZZ -0.00029 0.00026 0.00142 -0.00005 0.00046 168 4XY -0.00084 -0.00401 0.00160 -0.00390 -0.00159 169 4XZ -0.00044 -0.00208 0.00121 -0.00223 -0.00157 170 4YZ -0.00084 -0.00502 0.00210 -0.00508 -0.00030 171 21 H 1S 0.00076 0.02250 -0.00676 0.02242 0.00118 172 2S 0.00555 0.00804 0.00144 0.01163 0.00589 173 22 C 1S -0.00314 -0.00938 0.00421 -0.01005 -0.00361 174 2S 0.00531 0.02131 0.00145 0.01760 0.00504 175 2PX 0.01663 0.06108 -0.04817 0.08047 0.02187 176 2PY -0.00306 -0.01113 0.00383 -0.00936 0.00214 177 2PZ 0.01091 0.04866 -0.02723 0.05955 0.00929 178 3S 0.01406 0.04969 -0.02777 0.05179 0.01989 179 3PX 0.01038 0.04041 -0.02075 0.05031 0.01284 180 3PY -0.00143 -0.02719 0.00004 -0.02722 0.00280 181 3PZ 0.01630 0.05178 -0.03124 0.05469 0.01453 182 4XX 0.00005 -0.00079 -0.00085 -0.00076 0.00037 183 4YY -0.00026 0.00091 -0.00061 0.00139 -0.00020 184 4ZZ 0.00004 -0.00061 0.00140 -0.00155 -0.00022 185 4XY -0.00030 -0.00060 0.00014 0.00058 -0.00129 186 4XZ 0.00061 0.00130 -0.00303 0.00236 0.00151 187 4YZ 0.00041 0.00059 -0.00105 0.00174 -0.00033 188 23 H 1S 0.00131 -0.00179 0.00439 -0.00435 -0.00206 189 2S 0.00218 -0.01953 0.00370 -0.02073 -0.00447 26 27 28 29 30 26 3PZ 0.10691 27 4XX -0.00246 0.00089 28 4YY 0.00071 -0.00026 0.00109 29 4ZZ 0.00090 0.00023 -0.00013 0.00083 30 4XY -0.00384 -0.00017 0.00001 0.00026 0.00099 31 4XZ 0.00096 0.00003 0.00046 -0.00020 -0.00021 32 4YZ 0.00135 -0.00009 0.00013 -0.00001 -0.00045 33 4 C 1S -0.00183 0.00255 -0.00670 0.00259 0.00009 34 2S 0.00682 -0.00569 0.01176 -0.00585 0.00040 35 2PX 0.05992 0.00048 -0.00130 -0.00087 -0.01287 36 2PY -0.01608 -0.00877 0.00531 -0.00890 0.00170 37 2PZ 0.08690 0.00024 0.00025 -0.00163 -0.00012 38 3S 0.01535 -0.00643 0.01171 -0.00535 -0.00260 39 3PX 0.04684 0.00101 -0.00010 -0.00101 -0.00551 40 3PY 0.00092 -0.00376 0.00248 -0.00257 0.00062 41 3PZ 0.05419 0.00068 -0.00102 -0.00132 -0.00378 42 4XX 0.00068 0.00024 -0.00025 0.00033 0.00022 43 4YY -0.00101 -0.00025 -0.00017 -0.00028 -0.00010 44 4ZZ -0.00132 0.00033 -0.00028 0.00032 -0.00024 45 4XY 0.00378 -0.00022 0.00010 0.00024 0.00045 46 4XZ -0.00009 0.00000 -0.00024 -0.00004 0.00008 47 4YZ 0.00598 -0.00020 0.00008 0.00000 -0.00057 48 5 C 1S -0.00598 0.00019 -0.00099 -0.00020 -0.00170 49 2S -0.00240 -0.00032 0.00213 0.00061 0.00347 50 2PX 0.00088 0.00279 0.00151 -0.00070 -0.00043 51 2PY 0.00086 -0.00093 0.00419 0.00060 0.00554 52 2PZ -0.03636 0.00159 -0.00322 -0.00128 -0.00751 53 3S 0.00348 -0.00021 0.00143 0.00107 0.00611 54 3PX -0.00984 0.00286 -0.00086 -0.00047 -0.00122 55 3PY 0.00403 0.00012 0.00096 0.00006 0.00302 56 3PZ -0.02806 0.00128 -0.00088 -0.00188 -0.00405 57 4XX 0.00467 0.00010 0.00005 -0.00004 -0.00036 58 4YY -0.00048 -0.00016 -0.00006 -0.00025 -0.00013 59 4ZZ -0.00324 0.00000 0.00001 0.00015 0.00015 60 4XY 0.00134 -0.00022 0.00029 -0.00018 0.00008 61 4XZ 0.00196 0.00001 -0.00021 -0.00002 -0.00009 62 4YZ 0.00002 0.00009 -0.00022 0.00017 -0.00031 63 6 H 1S 0.00052 -0.00040 -0.00129 -0.00074 -0.00159 64 2S -0.00119 -0.00029 -0.00121 -0.00173 -0.00224 65 7 C 1S 0.00916 -0.00043 0.00075 -0.00151 -0.00087 66 2S -0.01796 0.00034 -0.00153 0.00288 0.00183 67 2PX -0.02729 0.00014 -0.00128 0.00379 0.00115 68 2PY -0.00247 0.00023 -0.00121 0.00200 0.00248 69 2PZ -0.00544 -0.00106 0.00370 -0.00715 -0.00424 70 3S -0.04069 0.00231 -0.00399 0.00338 0.00243 71 3PX -0.01033 -0.00008 -0.00061 0.00175 0.00046 72 3PY -0.01121 0.00015 0.00005 0.00090 0.00187 73 3PZ -0.00608 -0.00003 0.00168 -0.00436 -0.00299 74 4XX 0.00258 -0.00017 0.00007 -0.00014 -0.00008 75 4YY -0.00048 -0.00016 0.00035 -0.00005 -0.00001 76 4ZZ -0.00163 0.00036 -0.00034 0.00003 -0.00009 77 4XY -0.00027 -0.00003 0.00002 0.00014 0.00001 78 4XZ -0.00481 0.00028 0.00009 -0.00019 0.00002 79 4YZ -0.00150 0.00006 -0.00012 -0.00018 -0.00008 80 8 H 1S 0.01762 -0.00084 0.00034 -0.00159 -0.00033 81 2S 0.04021 -0.00259 0.00083 -0.00110 -0.00077 82 9 H 1S -0.02965 0.00091 -0.00021 -0.00072 -0.00055 83 2S -0.02332 0.00176 -0.00024 -0.00162 -0.00130 84 10 C 1S 0.00462 0.00005 -0.00022 -0.00037 0.00004 85 2S -0.01235 -0.00012 0.00042 0.00057 -0.00034 86 2PX -0.00414 -0.00037 -0.00061 0.00080 0.00021 87 2PY 0.00356 -0.00090 0.00187 -0.00044 -0.00037 88 2PZ 0.04076 -0.00046 0.00048 -0.00075 0.00148 89 3S -0.01093 -0.00131 0.00204 0.00174 0.00005 90 3PX -0.00188 -0.00050 0.00006 0.00034 0.00004 91 3PY 0.00531 -0.00099 0.00212 -0.00059 -0.00040 92 3PZ 0.02189 -0.00037 0.00055 -0.00067 0.00152 93 4XX 0.00127 0.00006 0.00001 -0.00005 -0.00002 94 4YY -0.00157 0.00003 -0.00009 0.00000 -0.00010 95 4ZZ 0.00055 -0.00003 0.00003 0.00004 0.00020 96 4XY -0.00067 -0.00002 0.00001 0.00009 0.00008 97 4XZ 0.00105 -0.00008 -0.00005 0.00005 0.00009 98 4YZ -0.00143 -0.00004 0.00008 -0.00019 -0.00027 99 11 H 1S 0.00156 0.00054 0.00014 -0.00007 0.00021 100 2S -0.00397 0.00084 0.00001 -0.00013 0.00003 101 12 H 1S 0.01715 -0.00044 -0.00031 0.00065 0.00137 102 2S 0.02720 -0.00034 -0.00066 0.00068 0.00145 103 13 H 1S -0.05510 -0.00081 -0.00372 0.00384 0.00859 104 2S -0.04605 0.00146 -0.00332 0.00512 0.00839 105 14 H 1S -0.00273 0.00075 0.00191 0.00084 -0.00559 106 2S 0.00209 0.00170 -0.00138 0.00182 -0.00598 107 15 C 1S -0.00010 -0.00015 -0.00002 -0.00006 0.00009 108 2S 0.00235 0.00038 -0.00018 0.00000 -0.00022 109 2PX 0.00129 0.00047 -0.00037 -0.00026 -0.00020 110 2PY -0.00646 0.00041 0.00002 0.00020 0.00000 111 2PZ -0.00885 -0.00023 0.00007 0.00005 0.00030 112 3S 0.00283 0.00050 -0.00020 -0.00018 -0.00025 113 3PX 0.00158 -0.00004 0.00005 -0.00008 -0.00009 114 3PY 0.00051 0.00017 -0.00008 -0.00003 0.00002 115 3PZ -0.00699 -0.00069 0.00032 0.00070 0.00040 116 4XX -0.00028 -0.00015 0.00011 0.00015 0.00005 117 4YY 0.00048 0.00005 -0.00004 -0.00002 -0.00002 118 4ZZ -0.00027 0.00009 -0.00006 -0.00011 -0.00002 119 4XY 0.00075 -0.00007 0.00005 0.00009 0.00006 120 4XZ 0.00045 0.00000 0.00000 0.00002 -0.00001 121 4YZ 0.00247 -0.00010 0.00004 0.00005 0.00007 122 16 H 1S -0.00089 -0.00060 0.00045 0.00057 0.00019 123 2S -0.00509 -0.00128 0.00082 0.00101 0.00050 124 17 H 1S -0.00210 0.00037 -0.00022 -0.00044 -0.00008 125 2S 0.00191 0.00102 -0.00054 -0.00122 -0.00036 126 18 O 1S 0.00089 -0.00001 -0.00004 -0.00001 -0.00015 127 2S 0.00040 0.00014 0.00002 -0.00013 0.00016 128 2PX -0.02844 -0.00055 0.00054 0.00076 -0.00014 129 2PY 0.01238 0.00006 -0.00028 -0.00033 -0.00009 130 2PZ -0.02857 -0.00080 0.00036 0.00076 -0.00041 131 3S -0.01346 -0.00044 0.00028 0.00054 0.00179 132 3PX -0.02808 -0.00051 0.00043 0.00061 0.00022 133 3PY 0.00868 -0.00005 -0.00023 -0.00007 0.00013 134 3PZ -0.02361 -0.00058 0.00026 0.00055 -0.00061 135 4XX 0.00208 0.00003 -0.00002 -0.00001 -0.00006 136 4YY 0.00112 0.00003 -0.00002 -0.00005 -0.00008 137 4ZZ -0.00084 0.00008 -0.00003 -0.00004 -0.00008 138 4XY -0.00089 -0.00004 0.00004 0.00003 0.00002 139 4XZ 0.00009 -0.00001 0.00000 0.00000 0.00000 140 4YZ -0.00038 0.00004 -0.00003 0.00000 -0.00006 141 19 O 1S 0.00200 0.00022 -0.00008 -0.00013 -0.00004 142 2S -0.00355 -0.00047 0.00020 0.00050 0.00010 143 2PX 0.00862 -0.00330 0.00213 0.00293 0.00182 144 2PY 0.01446 -0.00011 -0.00037 -0.00045 -0.00005 145 2PZ 0.02399 -0.00194 0.00122 0.00256 0.00135 146 3S -0.02021 -0.00092 0.00033 0.00020 0.00029 147 3PX 0.00235 -0.00284 0.00171 0.00220 0.00161 148 3PY 0.01124 -0.00005 -0.00032 -0.00024 0.00005 149 3PZ 0.01923 -0.00217 0.00126 0.00235 0.00130 150 4XX 0.00149 0.00019 -0.00007 -0.00004 -0.00010 151 4YY 0.00018 0.00001 0.00003 0.00003 -0.00003 152 4ZZ 0.00089 -0.00011 0.00000 0.00006 0.00006 153 4XY -0.00005 0.00012 -0.00008 -0.00010 -0.00006 154 4XZ 0.00025 0.00005 -0.00001 -0.00004 -0.00002 155 4YZ -0.00178 0.00000 0.00001 -0.00008 -0.00002 156 20 C 1S -0.00439 -0.00075 0.00017 -0.00029 0.00024 157 2S 0.00770 0.00111 -0.00047 0.00015 -0.00056 158 2PX 0.02035 0.00709 -0.00345 -0.00342 -0.00303 159 2PY 0.01509 0.00107 -0.00086 0.00003 -0.00034 160 2PZ -0.00312 0.00564 -0.00175 -0.00310 -0.00277 161 3S 0.03295 0.00255 -0.00246 0.00026 -0.00121 162 3PX 0.00569 0.00454 -0.00217 -0.00243 -0.00255 163 3PY 0.01520 0.00097 0.00022 -0.00100 -0.00149 164 3PZ 0.00891 0.00404 -0.00157 -0.00162 -0.00155 165 4XX -0.00487 0.00029 -0.00015 -0.00028 -0.00010 166 4YY 0.00194 -0.00010 0.00011 0.00002 0.00000 167 4ZZ 0.00116 -0.00015 0.00007 0.00021 0.00012 168 4XY -0.00268 0.00006 0.00003 -0.00003 -0.00007 169 4XZ -0.00114 0.00029 -0.00016 -0.00017 -0.00011 170 4YZ -0.00390 0.00000 0.00008 -0.00003 -0.00002 171 21 H 1S 0.02148 -0.00106 -0.00003 0.00133 0.00069 172 2S 0.01457 -0.00190 0.00040 0.00199 0.00194 173 22 C 1S -0.00705 -0.00026 -0.00007 -0.00015 0.00016 174 2S 0.01762 0.00026 0.00010 0.00022 -0.00047 175 2PX 0.04688 0.00165 -0.00083 -0.00070 -0.00005 176 2PY -0.01206 -0.00117 0.00088 0.00024 0.00087 177 2PZ 0.04312 0.00052 -0.00015 -0.00057 0.00071 178 3S 0.03789 0.00050 0.00093 -0.00096 -0.00221 179 3PX 0.03654 0.00035 -0.00020 0.00005 0.00072 180 3PY -0.02157 -0.00048 0.00101 -0.00015 0.00041 181 3PZ 0.03657 0.00039 -0.00032 -0.00046 -0.00079 182 4XX 0.00029 -0.00007 0.00006 -0.00002 0.00029 183 4YY -0.00004 0.00004 -0.00003 -0.00001 -0.00013 184 4ZZ -0.00090 -0.00004 -0.00002 0.00007 -0.00008 185 4XY 0.00035 0.00032 -0.00014 -0.00017 -0.00015 186 4XZ 0.00052 -0.00006 0.00002 0.00004 0.00013 187 4YZ 0.00089 0.00033 -0.00013 -0.00016 -0.00022 188 23 H 1S -0.00218 0.00109 -0.00057 -0.00012 -0.00142 189 2S -0.01783 0.00137 -0.00071 -0.00027 -0.00157 31 32 33 34 35 31 4XZ 0.00070 32 4YZ 0.00026 0.00115 33 4 C 1S -0.00063 -0.00018 2.05281 34 2S 0.00155 -0.00008 -0.06115 0.32266 35 2PX 0.00075 -0.00023 -0.00067 -0.00484 0.37618 36 2PY 0.00314 -0.00016 0.00016 0.00179 -0.00120 37 2PZ -0.00041 -0.01359 0.00043 0.00531 -0.02999 38 3S 0.00362 0.00411 -0.16361 0.24866 0.02213 39 3PX 0.00035 -0.00452 -0.00326 0.01739 0.17599 40 3PY 0.00183 0.00151 0.00301 -0.01631 -0.00843 41 3PZ -0.00009 -0.00598 0.00460 -0.01538 0.06999 42 4XX 0.00000 0.00020 -0.01469 -0.00848 -0.00596 43 4YY -0.00024 -0.00008 -0.01702 -0.00296 0.00395 44 4ZZ -0.00004 0.00000 -0.01550 -0.00633 0.00560 45 4XY -0.00008 -0.00057 0.00121 -0.00186 -0.00522 46 4XZ 0.00004 -0.00010 0.00467 -0.00968 -0.00106 47 4YZ 0.00010 0.00072 -0.00186 0.00315 0.01100 48 5 C 1S 0.00011 0.00115 0.01789 -0.03601 0.05883 49 2S -0.00017 -0.00232 -0.03359 0.06180 -0.11738 50 2PX -0.00170 -0.01012 -0.05543 0.11789 -0.02472 51 2PY 0.00007 -0.00206 -0.03740 0.07134 -0.12975 52 2PZ 0.00064 -0.00061 0.04326 -0.08950 0.19781 53 3S -0.00055 -0.00394 -0.00871 0.03307 -0.13953 54 3PX -0.00128 -0.00657 -0.01081 0.03269 0.02684 55 3PY -0.00019 -0.00120 -0.00883 0.02404 -0.05556 56 3PZ 0.00058 -0.00139 0.00483 -0.01278 0.08432 57 4XX 0.00002 -0.00032 -0.00185 0.00294 0.01066 58 4YY 0.00009 0.00010 0.00157 -0.00332 0.00172 59 4ZZ 0.00001 0.00047 0.00015 -0.00112 -0.00203 60 4XY 0.00005 -0.00023 -0.00328 0.00656 -0.00342 61 4XZ 0.00004 0.00000 0.00426 -0.00793 0.00374 62 4YZ -0.00004 0.00002 0.00304 -0.00598 0.00839 63 6 H 1S 0.00027 0.00095 0.01191 -0.02362 0.02307 64 2S 0.00049 0.00046 0.01299 -0.02258 0.04379 65 7 C 1S 0.00071 0.00020 -0.00257 0.00476 0.00007 66 2S -0.00155 -0.00058 0.00458 -0.00827 -0.00433 67 2PX -0.00124 0.00009 0.00190 -0.00429 -0.00988 68 2PY -0.00119 0.00027 -0.00372 0.00822 -0.02702 69 2PZ 0.00610 0.00039 -0.00739 0.01106 0.01632 70 3S -0.00263 -0.00290 0.01322 -0.02238 0.01056 71 3PX -0.00052 0.00004 0.00115 -0.00178 -0.00280 72 3PY -0.00024 -0.00020 -0.00337 0.00706 -0.02427 73 3PZ 0.00300 0.00074 -0.00484 0.00681 0.01219 74 4XX 0.00013 0.00011 -0.00032 0.00038 0.00046 75 4YY 0.00018 0.00009 -0.00014 0.00031 -0.00078 76 4ZZ -0.00023 -0.00004 0.00031 -0.00054 0.00010 77 4XY -0.00004 0.00002 -0.00008 0.00038 -0.00044 78 4XZ 0.00025 -0.00032 -0.00016 0.00034 0.00092 79 4YZ 0.00012 -0.00006 0.00024 -0.00092 0.00142 80 8 H 1S 0.00071 0.00078 -0.00055 0.00017 0.00015 81 2S 0.00077 0.00269 -0.00082 -0.00032 -0.00249 82 9 H 1S 0.00140 -0.00080 -0.00115 0.00107 0.00302 83 2S 0.00157 -0.00161 -0.00181 0.00204 0.01671 84 10 C 1S -0.00011 -0.00025 -0.00300 0.00560 -0.00464 85 2S 0.00023 0.00077 0.00630 -0.01496 0.01225 86 2PX -0.00007 0.00113 0.00821 -0.02139 0.00172 87 2PY 0.00072 -0.00087 -0.00156 0.00388 -0.00264 88 2PZ -0.00007 -0.00026 -0.01169 0.03072 -0.04495 89 3S 0.00077 0.00318 0.00720 -0.01552 0.00302 90 3PX 0.00016 0.00059 0.00448 -0.00887 0.00097 91 3PY 0.00102 -0.00073 -0.00383 0.00836 -0.00364 92 3PZ 0.00002 -0.00044 -0.00786 0.01809 -0.04040 93 4XX -0.00003 -0.00019 -0.00121 0.00244 0.00006 94 4YY -0.00001 0.00001 0.00061 -0.00140 0.00259 95 4ZZ 0.00001 0.00010 -0.00030 0.00014 -0.00511 96 4XY -0.00002 0.00000 -0.00020 0.00065 -0.00119 97 4XZ 0.00004 0.00036 0.00130 -0.00289 -0.00043 98 4YZ 0.00019 0.00005 0.00048 -0.00129 0.00367 99 11 H 1S -0.00034 -0.00121 -0.00763 0.01920 -0.00657 100 2S -0.00057 -0.00300 -0.01107 0.02878 -0.00422 101 12 H 1S -0.00029 0.00142 0.00169 -0.00354 -0.02397 102 2S -0.00047 0.00125 0.00163 -0.00425 -0.01983 103 13 H 1S -0.00846 -0.01053 0.01233 -0.02542 -0.01705 104 2S -0.00615 -0.01027 0.01533 -0.02619 -0.03432 105 14 H 1S 0.00009 0.00683 -0.06071 0.11256 0.14363 106 2S -0.00040 0.00742 -0.01401 0.02576 0.13443 107 15 C 1S -0.00010 0.00010 -0.00041 0.00056 -0.00205 108 2S 0.00013 -0.00032 0.00096 -0.00225 0.00627 109 2PX 0.00030 -0.00046 0.00107 -0.00265 0.00580 110 2PY 0.00033 -0.00039 -0.00163 0.00251 0.00004 111 2PZ -0.00018 0.00026 0.00023 0.00003 -0.00656 112 3S 0.00025 -0.00045 0.00170 -0.00310 0.01021 113 3PX 0.00015 -0.00010 -0.00050 0.00093 0.00026 114 3PY 0.00011 -0.00014 -0.00065 0.00162 0.00012 115 3PZ -0.00019 0.00055 -0.00063 0.00159 -0.00954 116 4XX -0.00004 0.00009 -0.00026 0.00081 -0.00170 117 4YY 0.00004 -0.00001 0.00015 -0.00053 0.00084 118 4ZZ -0.00001 -0.00008 0.00006 -0.00027 0.00088 119 4XY 0.00003 0.00010 -0.00001 -0.00032 -0.00117 120 4XZ -0.00001 0.00000 0.00001 -0.00008 0.00033 121 4YZ -0.00001 0.00014 0.00009 -0.00010 -0.00136 122 16 H 1S -0.00017 0.00046 -0.00114 0.00323 -0.00734 123 2S -0.00026 0.00099 -0.00252 0.00657 -0.01857 124 17 H 1S -0.00002 -0.00032 0.00060 -0.00123 0.00329 125 2S 0.00003 -0.00077 0.00074 -0.00224 0.00888 126 18 O 1S 0.00005 -0.00001 0.00052 -0.00202 0.00348 127 2S -0.00009 -0.00012 -0.00189 0.00462 -0.00390 128 2PX -0.00057 -0.00042 -0.00395 0.01584 -0.00882 129 2PY -0.00037 -0.00014 0.00091 0.00375 -0.00009 130 2PZ 0.00006 0.00012 -0.00009 0.00014 0.00216 131 3S -0.00028 0.00065 -0.00038 0.01150 -0.03958 132 3PX -0.00049 -0.00019 -0.00274 0.01328 -0.01516 133 3PY -0.00034 -0.00002 0.00105 0.00295 -0.00387 134 3PZ -0.00004 -0.00006 -0.00115 0.00087 0.00653 135 4XX 0.00002 -0.00003 0.00002 -0.00078 0.00221 136 4YY 0.00000 -0.00005 -0.00031 0.00001 0.00127 137 4ZZ -0.00001 -0.00009 -0.00038 0.00005 0.00087 138 4XY -0.00002 -0.00002 -0.00007 0.00077 -0.00047 139 4XZ 0.00001 0.00002 -0.00014 -0.00012 0.00005 140 4YZ 0.00001 -0.00006 -0.00002 -0.00031 0.00143 141 19 O 1S 0.00008 -0.00026 0.00007 0.00040 0.00321 142 2S -0.00009 0.00043 0.00022 -0.00139 -0.00582 143 2PX -0.00038 0.00284 -0.00257 0.00625 -0.04653 144 2PY -0.00050 0.00038 0.00134 0.00019 0.00319 145 2PZ 0.00024 0.00247 -0.00130 0.00361 -0.03070 146 3S -0.00009 0.00175 -0.00155 -0.00179 -0.02324 147 3PX -0.00014 0.00270 -0.00267 0.00525 -0.04322 148 3PY -0.00039 0.00017 0.00133 -0.00033 0.00294 149 3PZ 0.00010 0.00218 -0.00124 0.00379 -0.02748 150 4XX 0.00000 -0.00019 0.00020 -0.00021 0.00302 151 4YY 0.00002 -0.00004 0.00010 -0.00004 0.00051 152 4ZZ -0.00002 0.00009 0.00020 -0.00016 -0.00120 153 4XY 0.00001 -0.00010 0.00008 -0.00015 0.00130 154 4XZ -0.00003 -0.00003 0.00000 0.00000 0.00049 155 4YZ 0.00000 -0.00002 -0.00005 0.00012 -0.00006 156 20 C 1S -0.00045 0.00083 -0.00121 0.00225 -0.01344 157 2S 0.00114 -0.00127 0.00129 -0.00316 0.02800 158 2PX 0.00059 -0.00509 0.00529 -0.01226 0.08190 159 2PY 0.00017 -0.00133 -0.00060 0.00089 0.00695 160 2PZ -0.00061 -0.00437 0.00285 -0.00691 0.06450 161 3S 0.00040 -0.00315 0.00734 -0.01230 0.06713 162 3PX 0.00059 -0.00334 0.00222 -0.00902 0.06087 163 3PY 0.00078 -0.00135 -0.00212 0.00248 0.03105 164 3PZ -0.00044 -0.00421 0.00397 -0.00410 0.05271 165 4XX -0.00012 -0.00009 -0.00019 0.00018 -0.00161 166 4YY 0.00007 0.00002 -0.00003 0.00017 0.00101 167 4ZZ -0.00003 0.00005 -0.00034 0.00050 -0.00149 168 4XY 0.00003 -0.00003 -0.00008 0.00078 -0.00070 169 4XZ -0.00004 -0.00013 0.00023 -0.00033 0.00178 170 4YZ -0.00008 0.00003 -0.00024 0.00067 -0.00186 171 21 H 1S 0.00089 0.00039 0.00030 -0.00027 -0.00341 172 2S 0.00025 0.00107 0.00057 0.00035 -0.02840 173 22 C 1S -0.00019 0.00013 -0.00247 0.00390 -0.01076 174 2S 0.00028 -0.00029 0.00406 -0.00798 0.02540 175 2PX 0.00097 -0.00034 0.00643 -0.02262 0.02886 176 2PY 0.00046 0.00120 -0.00208 0.00526 -0.01533 177 2PZ 0.00033 0.00031 0.00276 -0.00599 0.00686 178 3S 0.00136 -0.00108 0.00564 -0.01488 0.06308 179 3PX 0.00043 -0.00008 0.00796 -0.01053 0.00783 180 3PY 0.00034 0.00099 -0.00434 0.00910 -0.02288 181 3PZ 0.00056 0.00042 0.00218 -0.01290 0.03184 182 4XX -0.00003 0.00020 -0.00108 0.00173 -0.00805 183 4YY 0.00004 -0.00006 0.00004 -0.00074 0.00339 184 4ZZ -0.00005 -0.00001 -0.00020 -0.00025 0.00147 185 4XY 0.00000 -0.00031 -0.00014 0.00029 0.00409 186 4XZ 0.00003 0.00013 0.00051 -0.00110 -0.00235 187 4YZ -0.00001 -0.00034 0.00042 -0.00067 0.00565 188 23 H 1S -0.00012 -0.00138 0.00195 -0.00599 0.03032 189 2S -0.00021 -0.00097 0.00053 -0.00297 0.02553 36 37 38 39 40 36 2PY 0.41171 37 2PZ -0.00111 0.38735 38 3S 0.00968 -0.03212 0.25659 39 3PX -0.00817 0.07817 0.00072 0.11421 40 3PY 0.13862 -0.02023 0.00374 -0.01396 0.06130 41 3PZ -0.00481 0.17792 -0.01302 0.07214 -0.01162 42 4XX -0.00664 -0.00359 -0.00534 -0.00360 -0.00030 43 4YY 0.01230 -0.00062 -0.00284 0.00132 0.00283 44 4ZZ -0.00920 -0.00127 -0.00293 0.00168 -0.00273 45 4XY -0.00012 0.01186 -0.00410 0.00105 0.00035 46 4XZ 0.00950 0.00187 -0.00850 -0.00039 0.00284 47 4YZ -0.00155 -0.00881 0.00630 0.00273 0.00068 48 5 C 1S 0.03611 -0.04279 0.01598 0.00363 0.00584 49 2S -0.07621 0.08493 0.01392 -0.02779 -0.00943 50 2PX -0.13313 0.23258 0.05880 0.04688 -0.08912 51 2PY -0.04766 0.06093 0.10043 -0.05569 0.00794 52 2PZ 0.08073 -0.01798 -0.03819 0.06965 0.03350 53 3S -0.04840 0.08656 -0.03629 -0.02660 0.00315 54 3PX -0.05911 0.12145 -0.00298 0.04584 -0.04754 55 3PY -0.00100 0.01974 0.01575 -0.01744 0.00518 56 3PZ 0.03396 0.02276 0.00460 0.03441 0.00168 57 4XX -0.00491 0.00687 0.00413 0.00713 -0.00295 58 4YY 0.01210 -0.00131 -0.00596 0.00101 0.00322 59 4ZZ -0.00119 -0.01315 0.00237 -0.00480 0.00096 60 4XY 0.00307 0.00812 0.00373 0.00048 -0.00001 61 4XZ 0.00650 -0.00039 -0.00648 0.00183 0.00309 62 4YZ -0.00168 -0.00159 -0.00420 0.00311 0.00026 63 6 H 1S 0.03645 -0.01350 -0.06220 0.01726 0.00541 64 2S 0.07225 -0.00917 -0.05662 0.02677 0.00844 65 7 C 1S 0.00368 0.00691 0.01064 0.00080 0.00348 66 2S -0.00674 -0.01713 -0.02110 -0.00312 -0.00635 67 2PX -0.00741 -0.01203 -0.01034 -0.00922 -0.01593 68 2PY -0.01148 0.00323 0.01836 -0.01840 -0.00770 69 2PZ 0.02287 0.02531 0.07924 -0.00125 0.02535 70 3S -0.02936 -0.01864 -0.05518 0.00751 -0.02596 71 3PX -0.00153 -0.00390 -0.00628 -0.00306 -0.00816 72 3PY -0.00836 -0.00269 0.01617 -0.01526 -0.00139 73 3PZ 0.02356 0.01110 0.03889 0.00165 0.01604 74 4XX -0.00009 0.00093 0.00339 -0.00055 0.00108 75 4YY 0.00193 -0.00189 0.00114 -0.00065 0.00177 76 4ZZ -0.00206 0.00072 -0.00281 0.00070 -0.00240 77 4XY -0.00106 0.00046 0.00081 -0.00028 -0.00118 78 4XZ 0.00084 0.00058 0.00035 0.00122 -0.00038 79 4YZ 0.00008 0.00001 0.00125 -0.00014 0.00087 80 8 H 1S 0.00254 0.00080 0.01826 -0.00492 0.01325 81 2S 0.00695 -0.00616 0.02669 -0.01263 0.02034 82 9 H 1S -0.00057 0.00693 0.02282 -0.00289 -0.00353 83 2S -0.00440 0.02170 0.02057 0.00987 -0.00585 84 10 C 1S -0.00163 0.01211 0.00530 -0.00017 -0.00382 85 2S 0.00611 -0.03004 -0.00812 -0.00286 0.00835 86 2PX 0.01050 -0.03104 -0.02617 -0.00632 0.02653 87 2PY 0.00398 0.00720 -0.00987 0.00896 0.00608 88 2PZ -0.00702 0.02367 -0.00231 -0.00253 -0.03111 89 3S -0.01222 -0.07677 0.01488 -0.02179 0.01662 90 3PX 0.00720 -0.01252 -0.00589 -0.00423 0.01380 91 3PY 0.00411 0.02189 0.01042 0.00546 0.00612 92 3PZ 0.00941 0.01985 -0.00918 -0.00448 -0.00846 93 4XX -0.00208 0.00510 0.00178 0.00129 -0.00286 94 4YY 0.00167 -0.00212 -0.00262 0.00108 0.00003 95 4ZZ -0.00111 -0.00087 0.00043 -0.00257 0.00170 96 4XY 0.00022 -0.00022 0.00113 -0.00077 -0.00091 97 4XZ 0.00295 -0.00896 -0.00249 -0.00172 0.00211 98 4YZ 0.00170 -0.00027 0.00106 0.00098 0.00183 99 11 H 1S -0.01489 0.03093 0.01804 0.00336 -0.02722 100 2S -0.02114 0.07120 0.02602 0.01116 -0.03697 101 12 H 1S 0.00267 -0.02742 -0.01510 -0.01273 0.00279 102 2S -0.00096 -0.02212 -0.01587 -0.00777 0.00269 103 13 H 1S -0.04221 0.01383 -0.06008 0.00552 -0.01938 104 2S -0.08478 0.03896 -0.06802 0.00750 -0.03689 105 14 H 1S -0.13213 -0.17752 0.11843 0.03332 -0.04143 106 2S -0.11908 -0.16934 0.05628 0.02189 -0.02829 107 15 C 1S -0.00099 -0.00039 0.00371 -0.00284 -0.00063 108 2S 0.00078 0.00209 -0.00762 0.00627 0.00237 109 2PX 0.00134 0.00229 -0.01488 0.00770 0.00547 110 2PY -0.00252 0.00480 0.01445 -0.00478 -0.00390 111 2PZ 0.00066 -0.00836 -0.00497 -0.00515 0.00100 112 3S 0.00743 0.00089 -0.00883 0.00884 0.00510 113 3PX 0.00262 0.00254 -0.00098 0.00089 0.00209 114 3PY -0.00125 0.00158 -0.00169 0.00120 -0.00242 115 3PZ 0.00083 -0.00782 0.00602 -0.01063 -0.00094 116 4XX -0.00020 -0.00046 0.00254 -0.00193 -0.00058 117 4YY -0.00008 0.00035 0.00039 0.00040 -0.00019 118 4ZZ -0.00010 0.00005 -0.00298 0.00152 0.00060 119 4XY 0.00028 -0.00141 0.00190 -0.00186 0.00113 120 4XZ -0.00027 0.00043 0.00113 -0.00010 -0.00044 121 4YZ 0.00032 -0.00176 -0.00211 -0.00027 0.00093 122 16 H 1S -0.00013 -0.00202 0.01392 -0.00889 -0.00351 123 2S 0.00028 -0.00617 0.02352 -0.01993 -0.00502 124 17 H 1S 0.00015 -0.00037 -0.01306 0.00593 0.00280 125 2S -0.00377 0.00545 -0.02039 0.01435 0.00251 126 18 O 1S 0.00093 0.00061 0.00048 0.00122 0.00509 127 2S -0.00300 0.00149 -0.00839 0.00287 -0.01131 128 2PX -0.00282 0.00940 0.01496 -0.00655 -0.02170 129 2PY 0.00134 -0.00071 -0.05042 0.02109 0.00456 130 2PZ 0.00146 0.00865 0.05319 -0.01868 -0.01418 131 3S -0.00331 -0.01487 0.00571 -0.02427 -0.01791 132 3PX 0.00003 0.00300 0.01427 -0.01210 -0.01653 133 3PY 0.00040 -0.00130 -0.03374 0.01197 0.00199 134 3PZ 0.00071 0.00990 0.03711 -0.01072 -0.01246 135 4XX -0.00013 0.00087 0.00005 0.00167 0.00037 136 4YY -0.00017 0.00115 -0.00286 0.00202 0.00047 137 4ZZ -0.00064 0.00156 -0.00033 0.00071 -0.00026 138 4XY -0.00026 0.00047 0.00000 0.00000 -0.00088 139 4XZ 0.00000 -0.00025 0.00114 -0.00050 0.00015 140 4YZ -0.00017 0.00102 0.00179 0.00033 -0.00047 141 19 O 1S -0.00044 0.00289 -0.00680 0.00439 -0.00254 142 2S 0.00008 -0.00442 0.01604 -0.00921 0.00652 143 2PX 0.00750 -0.03392 0.03361 -0.04757 0.01537 144 2PY -0.00220 0.00070 -0.02511 0.01525 -0.00646 145 2PZ 0.00290 -0.02131 0.01775 -0.02879 0.00149 146 3S 0.00513 -0.02645 0.02762 -0.02815 0.00830 147 3PX 0.00918 -0.03502 0.02827 -0.04359 0.01312 148 3PY -0.00126 0.00078 -0.02023 0.01182 -0.00429 149 3PZ 0.00258 -0.01864 0.01698 -0.02610 0.00303 150 4XX -0.00080 0.00285 -0.00092 0.00276 -0.00078 151 4YY -0.00014 0.00092 0.00042 0.00014 0.00029 152 4ZZ -0.00023 -0.00083 -0.00047 -0.00078 0.00022 153 4XY -0.00021 0.00124 -0.00143 0.00173 -0.00056 154 4XZ -0.00007 0.00042 -0.00074 0.00072 -0.00021 155 4YZ 0.00018 -0.00001 0.00016 -0.00016 0.00000 156 20 C 1S 0.00314 -0.00938 0.00420 -0.01004 0.00361 157 2S -0.00530 0.02130 0.00147 0.01758 -0.00503 158 2PX -0.01660 0.06108 -0.04818 0.08046 -0.02186 159 2PY -0.00305 0.01113 -0.00385 0.00936 0.00215 160 2PZ -0.01089 0.04865 -0.02722 0.05953 -0.00927 161 3S -0.01406 0.04966 -0.02775 0.05176 -0.01988 162 3PX -0.01037 0.04042 -0.02075 0.05031 -0.01284 163 3PY -0.00140 0.02718 -0.00004 0.02721 0.00282 164 3PZ -0.01626 0.05178 -0.03124 0.05469 -0.01450 165 4XX -0.00005 -0.00079 -0.00085 -0.00076 -0.00037 166 4YY 0.00026 0.00091 -0.00061 0.00139 0.00020 167 4ZZ -0.00004 -0.00061 0.00140 -0.00155 0.00022 168 4XY -0.00030 0.00060 -0.00014 -0.00058 -0.00129 169 4XZ -0.00061 0.00130 -0.00303 0.00236 -0.00151 170 4YZ 0.00041 -0.00059 0.00105 -0.00173 -0.00033 171 21 H 1S -0.00131 -0.00179 0.00439 -0.00436 0.00207 172 2S -0.00218 -0.01952 0.00370 -0.02072 0.00447 173 22 C 1S -0.00027 -0.00437 0.01009 -0.01204 -0.00301 174 2S 0.00107 0.01094 -0.02308 0.02809 0.00305 175 2PX -0.00089 0.00096 0.00197 0.02416 0.01868 176 2PY -0.00125 -0.00987 0.01382 -0.01780 -0.00548 177 2PZ -0.00234 -0.01185 -0.01924 0.01823 0.00933 178 3S 0.00060 0.03622 -0.00904 0.05218 0.01648 179 3PX -0.00183 -0.00069 -0.00675 0.01416 0.01017 180 3PY -0.00274 -0.01586 0.01457 -0.01937 -0.00091 181 3PZ -0.00396 -0.00704 -0.00456 0.02114 0.01172 182 4XX -0.00030 -0.00437 -0.00152 -0.00381 0.00109 183 4YY 0.00025 0.00152 0.00115 0.00122 -0.00034 184 4ZZ 0.00029 0.00026 0.00142 -0.00005 -0.00046 185 4XY -0.00083 0.00401 -0.00160 0.00390 -0.00159 186 4XZ 0.00044 -0.00208 0.00121 -0.00223 0.00157 187 4YZ -0.00083 0.00502 -0.00210 0.00508 -0.00030 188 23 H 1S -0.00075 0.02250 -0.00675 0.02241 -0.00117 189 2S -0.00555 0.00802 0.00145 0.01161 -0.00588 41 42 43 44 45 41 3PZ 0.10691 42 4XX -0.00246 0.00089 43 4YY 0.00071 -0.00026 0.00109 44 4ZZ 0.00091 0.00023 -0.00013 0.00083 45 4XY 0.00384 0.00017 -0.00001 -0.00026 0.00099 46 4XZ 0.00095 0.00003 0.00046 -0.00020 0.00021 47 4YZ -0.00135 0.00009 -0.00013 0.00001 -0.00045 48 5 C 1S 0.00602 -0.00148 0.00126 -0.00028 -0.00377 49 2S 0.00697 0.00241 -0.00339 0.00037 0.00670 50 2PX 0.09716 -0.00836 -0.00196 0.00252 0.00288 51 2PY 0.00444 0.00444 -0.01301 0.00171 -0.00164 52 2PZ 0.03896 -0.00521 0.00262 0.01004 -0.00839 53 3S -0.00409 0.00431 -0.00309 -0.00185 0.00933 54 3PX 0.05842 -0.00529 0.00044 0.00257 0.00072 55 3PY -0.00579 0.00215 -0.00425 -0.00097 0.00012 56 3PZ 0.03249 -0.00486 0.00205 0.00456 -0.00457 57 4XX 0.00631 -0.00012 -0.00020 0.00006 -0.00001 58 4YY -0.00070 -0.00029 0.00092 -0.00040 0.00024 59 4ZZ -0.00673 0.00026 -0.00037 0.00024 -0.00058 60 4XY 0.00249 -0.00035 0.00017 -0.00025 0.00030 61 4XZ 0.00093 0.00016 0.00025 -0.00009 0.00014 62 4YZ 0.00117 -0.00002 0.00004 0.00045 -0.00013 63 6 H 1S -0.00750 -0.00163 0.00782 -0.00249 0.00409 64 2S -0.00034 -0.00336 0.00863 -0.00300 0.00226 65 7 C 1S 0.00461 0.00005 -0.00022 -0.00037 -0.00004 66 2S -0.01234 -0.00012 0.00042 0.00057 0.00034 67 2PX -0.00415 -0.00037 -0.00061 0.00080 -0.00021 68 2PY -0.00355 0.00090 -0.00187 0.00044 -0.00037 69 2PZ 0.04075 -0.00046 0.00048 -0.00075 -0.00148 70 3S -0.01091 -0.00131 0.00204 0.00174 -0.00005 71 3PX -0.00188 -0.00050 0.00006 0.00034 -0.00004 72 3PY -0.00530 0.00099 -0.00212 0.00059 -0.00040 73 3PZ 0.02189 -0.00037 0.00055 -0.00067 -0.00152 74 4XX 0.00126 0.00006 0.00001 -0.00005 0.00002 75 4YY -0.00157 0.00003 -0.00009 0.00000 0.00010 76 4ZZ 0.00055 -0.00003 0.00003 0.00004 -0.00020 77 4XY 0.00067 0.00002 -0.00001 -0.00009 0.00008 78 4XZ 0.00105 -0.00008 -0.00005 0.00005 -0.00009 79 4YZ 0.00143 0.00004 -0.00008 0.00019 -0.00027 80 8 H 1S 0.00155 0.00054 0.00014 -0.00007 -0.00021 81 2S -0.00399 0.00084 0.00001 -0.00013 -0.00003 82 9 H 1S 0.01714 -0.00044 -0.00032 0.00065 -0.00137 83 2S 0.02719 -0.00034 -0.00067 0.00068 -0.00145 84 10 C 1S 0.00917 -0.00043 0.00075 -0.00151 0.00087 85 2S -0.01797 0.00034 -0.00153 0.00288 -0.00183 86 2PX -0.02730 0.00014 -0.00128 0.00379 -0.00115 87 2PY 0.00247 -0.00023 0.00122 -0.00200 0.00248 88 2PZ -0.00543 -0.00106 0.00370 -0.00715 0.00424 89 3S -0.04070 0.00231 -0.00399 0.00338 -0.00243 90 3PX -0.01034 -0.00008 -0.00061 0.00175 -0.00046 91 3PY 0.01121 -0.00015 -0.00005 -0.00091 0.00187 92 3PZ -0.00610 -0.00003 0.00168 -0.00436 0.00299 93 4XX 0.00258 -0.00017 0.00007 -0.00014 0.00008 94 4YY -0.00047 -0.00016 0.00035 -0.00005 0.00001 95 4ZZ -0.00163 0.00036 -0.00034 0.00003 0.00009 96 4XY 0.00026 0.00003 -0.00002 -0.00014 0.00001 97 4XZ -0.00482 0.00028 0.00009 -0.00019 -0.00002 98 4YZ 0.00150 -0.00006 0.00012 0.00018 -0.00008 99 11 H 1S 0.01763 -0.00084 0.00034 -0.00159 0.00033 100 2S 0.04023 -0.00259 0.00082 -0.00109 0.00077 101 12 H 1S -0.02966 0.00091 -0.00021 -0.00072 0.00056 102 2S -0.02333 0.00176 -0.00024 -0.00163 0.00130 103 13 H 1S -0.00273 0.00075 0.00190 0.00084 0.00559 104 2S 0.00210 0.00170 -0.00138 0.00183 0.00598 105 14 H 1S -0.05509 -0.00081 -0.00372 0.00383 -0.00859 106 2S -0.04604 0.00146 -0.00331 0.00511 -0.00840 107 15 C 1S -0.00010 -0.00015 -0.00002 -0.00006 -0.00009 108 2S 0.00234 0.00038 -0.00018 0.00000 0.00022 109 2PX 0.00129 0.00047 -0.00037 -0.00026 0.00020 110 2PY 0.00646 -0.00041 -0.00003 -0.00020 0.00000 111 2PZ -0.00885 -0.00022 0.00007 0.00005 -0.00030 112 3S 0.00282 0.00050 -0.00020 -0.00018 0.00025 113 3PX 0.00158 -0.00004 0.00005 -0.00008 0.00009 114 3PY -0.00051 -0.00017 0.00008 0.00003 0.00002 115 3PZ -0.00699 -0.00069 0.00032 0.00070 -0.00040 116 4XX -0.00028 -0.00015 0.00011 0.00015 -0.00005 117 4YY 0.00048 0.00005 -0.00004 -0.00002 0.00002 118 4ZZ -0.00027 0.00009 -0.00006 -0.00011 0.00002 119 4XY -0.00075 0.00007 -0.00005 -0.00009 0.00006 120 4XZ 0.00045 0.00000 0.00000 0.00002 0.00001 121 4YZ -0.00247 0.00010 -0.00004 -0.00005 0.00007 122 16 H 1S -0.00089 -0.00060 0.00045 0.00057 -0.00019 123 2S -0.00508 -0.00128 0.00082 0.00101 -0.00050 124 17 H 1S -0.00210 0.00037 -0.00022 -0.00044 0.00008 125 2S 0.00190 0.00102 -0.00054 -0.00122 0.00036 126 18 O 1S 0.00200 0.00022 -0.00008 -0.00013 0.00004 127 2S -0.00354 -0.00047 0.00020 0.00050 -0.00010 128 2PX 0.00864 -0.00330 0.00213 0.00293 -0.00182 129 2PY -0.01447 0.00011 0.00037 0.00045 -0.00005 130 2PZ 0.02401 -0.00194 0.00122 0.00256 -0.00135 131 3S -0.02018 -0.00092 0.00033 0.00020 -0.00029 132 3PX 0.00237 -0.00284 0.00171 0.00220 -0.00161 133 3PY -0.01125 0.00005 0.00032 0.00024 0.00005 134 3PZ 0.01925 -0.00217 0.00125 0.00236 -0.00130 135 4XX 0.00149 0.00019 -0.00007 -0.00004 0.00010 136 4YY 0.00018 0.00001 0.00003 0.00003 0.00003 137 4ZZ 0.00089 -0.00011 0.00000 0.00006 -0.00006 138 4XY 0.00005 -0.00012 0.00008 0.00010 -0.00006 139 4XZ 0.00025 0.00005 -0.00001 -0.00004 0.00002 140 4YZ 0.00178 0.00000 -0.00001 0.00008 -0.00002 141 19 O 1S 0.00089 -0.00001 -0.00004 -0.00001 0.00015 142 2S 0.00040 0.00014 0.00002 -0.00013 -0.00016 143 2PX -0.02843 -0.00055 0.00054 0.00076 0.00013 144 2PY -0.01237 -0.00006 0.00028 0.00034 -0.00009 145 2PZ -0.02856 -0.00080 0.00036 0.00076 0.00041 146 3S -0.01345 -0.00044 0.00028 0.00054 -0.00179 147 3PX -0.02807 -0.00051 0.00043 0.00061 -0.00022 148 3PY -0.00867 0.00005 0.00023 0.00007 0.00013 149 3PZ -0.02360 -0.00058 0.00026 0.00055 0.00061 150 4XX 0.00208 0.00003 -0.00002 -0.00001 0.00006 151 4YY 0.00111 0.00003 -0.00002 -0.00005 0.00008 152 4ZZ -0.00084 0.00008 -0.00003 -0.00004 0.00008 153 4XY 0.00089 0.00004 -0.00004 -0.00003 0.00002 154 4XZ 0.00009 -0.00001 0.00000 0.00000 0.00000 155 4YZ 0.00038 -0.00004 0.00003 0.00000 -0.00006 156 20 C 1S -0.00705 -0.00026 -0.00007 -0.00015 -0.00016 157 2S 0.01762 0.00026 0.00010 0.00022 0.00047 158 2PX 0.04688 0.00165 -0.00083 -0.00070 0.00005 159 2PY 0.01205 0.00117 -0.00088 -0.00024 0.00087 160 2PZ 0.04311 0.00052 -0.00015 -0.00057 -0.00071 161 3S 0.03788 0.00051 0.00093 -0.00096 0.00221 162 3PX 0.03654 0.00035 -0.00020 0.00005 -0.00072 163 3PY 0.02156 0.00048 -0.00101 0.00015 0.00041 164 3PZ 0.03656 0.00039 -0.00032 -0.00046 0.00079 165 4XX 0.00029 -0.00007 0.00006 -0.00002 -0.00029 166 4YY -0.00004 0.00004 -0.00003 -0.00001 0.00013 167 4ZZ -0.00090 -0.00004 -0.00002 0.00007 0.00008 168 4XY -0.00034 -0.00032 0.00014 0.00017 -0.00015 169 4XZ 0.00052 -0.00006 0.00002 0.00004 -0.00013 170 4YZ -0.00089 -0.00033 0.00013 0.00016 -0.00022 171 21 H 1S -0.00218 0.00109 -0.00057 -0.00013 0.00142 172 2S -0.01783 0.00137 -0.00071 -0.00027 0.00158 173 22 C 1S -0.00439 -0.00075 0.00017 -0.00029 -0.00024 174 2S 0.00770 0.00111 -0.00047 0.00015 0.00056 175 2PX 0.02034 0.00709 -0.00345 -0.00343 0.00303 176 2PY -0.01508 -0.00107 0.00086 -0.00003 -0.00034 177 2PZ -0.00314 0.00564 -0.00175 -0.00310 0.00278 178 3S 0.03294 0.00255 -0.00246 0.00025 0.00121 179 3PX 0.00568 0.00454 -0.00216 -0.00243 0.00255 180 3PY -0.01520 -0.00097 -0.00022 0.00100 -0.00149 181 3PZ 0.00889 0.00405 -0.00157 -0.00162 0.00155 182 4XX -0.00487 0.00029 -0.00015 -0.00028 0.00010 183 4YY 0.00194 -0.00010 0.00011 0.00002 0.00000 184 4ZZ 0.00117 -0.00015 0.00007 0.00021 -0.00012 185 4XY 0.00268 -0.00006 -0.00003 0.00003 -0.00007 186 4XZ -0.00114 0.00029 -0.00016 -0.00017 0.00011 187 4YZ 0.00390 0.00000 -0.00008 0.00003 -0.00002 188 23 H 1S 0.02148 -0.00106 -0.00003 0.00133 -0.00069 189 2S 0.01456 -0.00189 0.00040 0.00199 -0.00194 46 47 48 49 50 46 4XZ 0.00070 47 4YZ -0.00026 0.00115 48 5 C 1S 0.00330 0.00339 2.05539 49 2S -0.00645 -0.00642 -0.05964 0.32425 50 2PX -0.00352 -0.00896 -0.00414 0.01119 0.36208 51 2PY -0.00715 0.00155 0.00258 0.00172 0.02589 52 2PZ -0.00088 0.00098 0.00103 0.00608 -0.04104 53 3S -0.00398 -0.00719 -0.20721 0.29459 -0.02449 54 3PX -0.00067 -0.00549 0.00599 -0.00897 0.19052 55 3PY -0.00157 0.00055 -0.01101 -0.00750 -0.00669 56 3PZ -0.00057 -0.00154 0.00494 -0.00449 0.04801 57 4XX -0.00006 0.00041 -0.01152 -0.01222 0.00695 58 4YY 0.00056 -0.00026 -0.01805 0.00132 -0.00440 59 4ZZ -0.00016 0.00036 -0.01386 -0.00723 -0.00709 60 4XY -0.00001 -0.00030 -0.00183 0.00407 0.00835 61 4XZ 0.00046 0.00012 0.00227 -0.00531 -0.00635 62 4YZ -0.00005 0.00013 -0.00065 0.00147 -0.00302 63 6 H 1S 0.00314 -0.00322 -0.05956 0.11268 -0.03667 64 2S 0.00472 -0.00244 -0.01338 0.02604 -0.01210 65 7 C 1S -0.00011 0.00025 -0.00198 0.00435 -0.00327 66 2S 0.00023 -0.00077 0.00480 -0.00996 0.00552 67 2PX -0.00007 -0.00113 0.00162 -0.00339 0.00492 68 2PY -0.00072 -0.00087 -0.01003 0.02611 -0.00168 69 2PZ -0.00007 0.00026 -0.00324 0.01487 -0.00472 70 3S 0.00077 -0.00318 -0.00402 -0.01079 0.03957 71 3PX 0.00016 -0.00059 -0.00051 -0.00436 0.00674 72 3PY -0.00101 -0.00073 -0.00566 0.01790 -0.00684 73 3PZ 0.00002 0.00044 0.00104 0.00712 -0.00969 74 4XX -0.00003 0.00019 -0.00041 0.00107 -0.00144 75 4YY -0.00001 -0.00001 -0.00061 0.00090 -0.00251 76 4ZZ 0.00001 -0.00010 0.00017 -0.00083 0.00254 77 4XY 0.00002 0.00000 0.00031 -0.00058 -0.00061 78 4XZ 0.00004 -0.00036 0.00007 0.00007 0.00204 79 4YZ -0.00019 0.00005 -0.00156 0.00352 -0.00251 80 8 H 1S -0.00034 0.00121 -0.00394 0.01086 -0.01109 81 2S -0.00057 0.00300 -0.00621 0.01381 -0.02757 82 9 H 1S -0.00029 -0.00142 -0.00214 0.00932 0.00775 83 2S -0.00047 -0.00124 -0.00304 0.01042 0.00963 84 10 C 1S 0.00071 -0.00020 0.01270 -0.02331 0.02057 85 2S -0.00155 0.00059 -0.02437 0.04045 -0.04261 86 2PX -0.00124 -0.00008 -0.01612 0.03261 0.00569 87 2PY 0.00119 0.00027 0.02402 -0.05055 0.02080 88 2PZ 0.00609 -0.00039 0.06442 -0.13789 0.09460 89 3S -0.00263 0.00290 0.00632 0.02102 -0.08133 90 3PX -0.00052 -0.00004 -0.00243 0.01302 0.00480 91 3PY 0.00024 -0.00020 0.00727 -0.01368 0.01631 92 3PZ 0.00300 -0.00074 0.01104 -0.04264 0.03229 93 4XX 0.00013 -0.00011 0.00189 -0.00440 0.00724 94 4YY 0.00018 -0.00009 0.00078 -0.00222 0.00074 95 4ZZ -0.00023 0.00004 -0.00456 0.00840 -0.00561 96 4XY 0.00004 0.00002 0.00116 -0.00206 -0.00153 97 4XZ 0.00025 0.00032 0.00269 -0.00551 -0.00796 98 4YZ -0.00012 -0.00006 -0.00413 0.00774 -0.00366 99 11 H 1S 0.00071 -0.00078 0.00758 -0.01880 0.02400 100 2S 0.00077 -0.00269 0.01398 -0.02555 0.08456 101 12 H 1S 0.00140 0.00080 0.00859 -0.02462 0.00259 102 2S 0.00157 0.00161 0.01365 -0.03241 -0.00835 103 13 H 1S 0.00008 -0.00683 -0.00749 0.01694 0.03028 104 2S -0.00041 -0.00741 -0.01275 0.02440 0.06256 105 14 H 1S -0.00846 0.01053 0.01340 -0.02783 -0.03374 106 2S -0.00615 0.01027 0.01944 -0.03267 -0.07708 107 15 C 1S -0.00010 -0.00010 0.00044 0.00015 0.00280 108 2S 0.00013 0.00032 -0.00040 0.00053 -0.00699 109 2PX 0.00030 0.00046 -0.00119 0.00192 -0.00922 110 2PY -0.00033 -0.00039 0.00094 -0.00120 0.00764 111 2PZ -0.00018 -0.00025 -0.00069 0.00153 0.00177 112 3S 0.00025 0.00045 -0.00178 -0.00022 -0.01483 113 3PX 0.00015 0.00010 -0.00090 -0.00028 -0.00021 114 3PY -0.00011 -0.00014 0.00040 0.00006 0.00390 115 3PZ -0.00019 -0.00055 0.00033 -0.00023 0.01290 116 4XX -0.00004 -0.00009 0.00056 -0.00046 0.00293 117 4YY 0.00004 0.00001 0.00015 -0.00017 -0.00012 118 4ZZ -0.00001 0.00008 -0.00036 0.00055 -0.00253 119 4XY -0.00003 0.00010 -0.00035 0.00077 -0.00248 120 4XZ -0.00001 0.00000 0.00020 -0.00023 0.00058 121 4YZ 0.00001 0.00014 -0.00056 0.00084 -0.00279 122 16 H 1S -0.00017 -0.00046 0.00172 -0.00204 0.01212 123 2S -0.00026 -0.00099 0.00251 -0.00265 0.02558 124 17 H 1S -0.00002 0.00032 -0.00159 0.00190 -0.00965 125 2S 0.00002 0.00077 -0.00268 0.00304 -0.02050 126 18 O 1S 0.00008 0.00026 -0.00055 0.00280 -0.00612 127 2S -0.00009 -0.00043 0.00207 -0.00568 0.01312 128 2PX -0.00038 -0.00284 0.01104 -0.01864 0.06908 129 2PY 0.00050 0.00038 -0.00203 0.00108 -0.00563 130 2PZ 0.00024 -0.00247 0.01042 -0.01274 0.05967 131 3S -0.00009 -0.00175 -0.00275 -0.01072 0.03224 132 3PX -0.00014 -0.00270 0.00669 -0.01586 0.06106 133 3PY 0.00039 0.00017 -0.00173 -0.00046 -0.00181 134 3PZ 0.00010 -0.00218 0.00934 -0.01029 0.05513 135 4XX 0.00000 0.00019 0.00007 0.00018 -0.00386 136 4YY 0.00002 0.00004 0.00010 0.00080 -0.00008 137 4ZZ -0.00002 -0.00009 0.00052 0.00042 0.00246 138 4XY -0.00001 -0.00010 0.00037 -0.00099 0.00284 139 4XZ -0.00003 0.00003 -0.00015 0.00072 -0.00115 140 4YZ 0.00000 -0.00002 0.00041 -0.00062 0.00100 141 19 O 1S 0.00005 0.00001 -0.00022 -0.00117 0.00063 142 2S -0.00009 0.00012 -0.00032 0.00238 -0.00359 143 2PX -0.00057 0.00042 -0.00166 0.00953 -0.00378 144 2PY 0.00037 -0.00014 0.00019 -0.00238 0.00705 145 2PZ 0.00006 -0.00012 0.00011 0.00383 0.01334 146 3S -0.00028 -0.00065 0.00410 0.00521 0.00174 147 3PX -0.00049 0.00019 -0.00060 0.00937 -0.00587 148 3PY 0.00034 -0.00002 -0.00061 -0.00225 0.00261 149 3PZ -0.00004 0.00006 -0.00071 0.00478 0.00759 150 4XX 0.00002 0.00003 0.00017 -0.00071 0.00062 151 4YY 0.00000 0.00005 -0.00034 -0.00003 -0.00058 152 4ZZ -0.00001 0.00009 -0.00056 0.00036 -0.00178 153 4XY 0.00002 -0.00002 -0.00010 -0.00027 -0.00016 154 4XZ 0.00001 -0.00002 0.00003 -0.00018 0.00038 155 4YZ -0.00001 -0.00006 0.00000 0.00000 0.00059 156 20 C 1S -0.00019 -0.00013 -0.00113 0.00404 -0.00375 157 2S 0.00028 0.00029 0.00347 -0.00400 0.00921 158 2PX 0.00097 0.00034 0.00583 -0.01829 0.00320 159 2PY -0.00046 0.00120 -0.00248 0.00549 -0.02461 160 2PZ 0.00033 -0.00031 0.00552 -0.01442 0.00962 161 3S 0.00136 0.00108 -0.00325 -0.02190 0.01343 162 3PX 0.00043 0.00008 0.00526 -0.01327 0.01007 163 3PY -0.00034 0.00099 0.00267 0.00274 -0.00819 164 3PZ 0.00056 -0.00042 0.00044 -0.01538 0.01965 165 4XX -0.00003 -0.00020 -0.00018 0.00024 0.00130 166 4YY 0.00004 0.00006 -0.00002 0.00001 -0.00060 167 4ZZ -0.00005 0.00001 -0.00013 0.00072 0.00045 168 4XY 0.00000 -0.00031 0.00038 -0.00027 0.00671 169 4XZ 0.00003 -0.00013 0.00021 -0.00070 0.00222 170 4YZ 0.00001 -0.00034 0.00053 -0.00045 0.00640 171 21 H 1S -0.00012 0.00138 -0.00247 0.00548 -0.02137 172 2S -0.00021 0.00097 -0.00501 0.00767 -0.02728 173 22 C 1S -0.00045 -0.00083 -0.00167 0.00243 0.01276 174 2S 0.00114 0.00128 0.00082 -0.01494 -0.01893 175 2PX 0.00059 0.00509 -0.00707 0.00807 -0.12560 176 2PY -0.00017 -0.00133 -0.00033 0.00424 0.03044 177 2PZ -0.00062 0.00437 -0.01113 0.01636 -0.11414 178 3S 0.00040 0.00315 0.02052 -0.00435 -0.04808 179 3PX 0.00059 0.00334 0.00123 -0.00420 -0.07640 180 3PY -0.00078 -0.00135 0.00016 0.00775 0.02088 181 3PZ -0.00044 0.00421 0.00288 0.00737 -0.08786 182 4XX -0.00012 0.00009 -0.00199 0.00364 -0.00609 183 4YY 0.00007 -0.00002 0.00017 -0.00124 0.00218 184 4ZZ -0.00003 -0.00005 0.00013 -0.00082 0.00209 185 4XY -0.00003 -0.00003 0.00079 -0.00193 0.00276 186 4XZ -0.00004 0.00013 -0.00132 0.00312 -0.00608 187 4YZ 0.00008 0.00003 0.00088 -0.00224 0.00213 188 23 H 1S 0.00089 -0.00039 0.00728 -0.01742 0.02453 189 2S 0.00025 -0.00107 0.00915 -0.01576 0.03751 51 52 53 54 55 51 2PY 0.40929 52 2PZ 0.00839 0.38249 53 3S -0.00122 -0.04150 0.32237 54 3PX -0.02032 0.02342 -0.02527 0.11515 55 3PY 0.13638 -0.02344 0.01322 -0.01391 0.06047 56 3PZ -0.00970 0.17153 -0.03997 0.04605 -0.02066 57 4XX 0.00508 -0.00255 -0.01118 0.00371 0.00153 58 4YY -0.02160 -0.00220 0.00388 -0.00090 -0.00652 59 4ZZ 0.01088 0.00462 -0.00653 -0.00420 0.00359 60 4XY -0.00241 -0.00372 0.00357 0.00370 -0.00089 61 4XZ -0.00468 0.00028 -0.00311 -0.00253 -0.00111 62 4YZ -0.00257 0.01126 0.00006 0.00008 -0.00194 63 6 H 1S -0.26327 -0.02312 0.11496 -0.00542 -0.08609 64 2S -0.24233 -0.02254 0.03232 0.01120 -0.07470 65 7 C 1S 0.00938 0.00509 0.00337 -0.00365 0.00383 66 2S -0.01912 -0.01657 -0.00842 0.00561 -0.00857 67 2PX -0.00364 -0.00251 -0.01167 -0.00379 -0.00038 68 2PY 0.03472 0.03193 0.02824 -0.00878 0.01333 69 2PZ 0.00812 0.02354 -0.01059 -0.01567 -0.02777 70 3S -0.07529 -0.00550 -0.00891 0.03471 -0.02662 71 3PX -0.00924 -0.00085 -0.00657 0.00149 -0.00233 72 3PY 0.05113 0.02277 0.01693 -0.00937 0.01654 73 3PZ 0.00259 0.01825 -0.00622 -0.01050 -0.01217 74 4XX 0.00084 0.00019 0.00055 -0.00168 -0.00079 75 4YY 0.00210 0.00063 0.00073 -0.00137 0.00057 76 4ZZ -0.00141 0.00067 -0.00051 0.00199 0.00059 77 4XY -0.00065 -0.00299 -0.00081 -0.00080 -0.00008 78 4XZ -0.00060 0.00219 -0.00023 0.00168 -0.00058 79 4YZ 0.00466 0.00736 0.00199 -0.00125 0.00038 80 8 H 1S 0.01066 0.01211 0.01023 -0.00772 -0.00434 81 2S 0.01997 0.01410 0.01263 -0.02178 -0.00182 82 9 H 1S 0.00469 0.02426 -0.00543 -0.00104 -0.01114 83 2S 0.01423 0.03380 -0.00172 0.00367 -0.00400 84 10 C 1S -0.02976 -0.05308 -0.00212 0.00405 -0.00786 85 2S 0.05674 0.10942 0.01758 -0.01143 0.01852 86 2PX 0.02546 0.08323 0.03078 0.00294 0.00057 87 2PY -0.03247 -0.11281 -0.03600 0.00796 -0.01326 88 2PZ -0.12319 -0.23623 -0.10751 0.03875 -0.01921 89 3S 0.10648 0.09422 0.00009 -0.04023 0.03010 90 3PX 0.01310 0.03814 0.00752 0.00120 -0.00235 91 3PY 0.00146 -0.04925 -0.01284 0.00360 -0.00559 92 3PZ -0.05386 -0.12040 -0.01530 0.01149 0.00071 93 4XX -0.00163 -0.00423 -0.00481 0.00385 -0.00011 94 4YY -0.00999 -0.00265 -0.00180 0.00121 -0.00365 95 4ZZ 0.00742 0.00142 0.00898 -0.00417 0.00270 96 4XY 0.00092 -0.00349 -0.00210 -0.00124 0.00071 97 4XZ -0.00348 -0.00551 -0.00331 -0.00466 -0.00013 98 4YZ -0.00355 0.00854 0.00582 -0.00151 -0.00303 99 11 H 1S -0.00144 -0.02447 -0.02907 0.01526 0.00620 100 2S -0.01304 -0.02918 -0.04720 0.04542 -0.00649 101 12 H 1S -0.00587 -0.02551 -0.01649 -0.00196 0.00840 102 2S -0.01048 -0.05773 -0.01573 -0.01119 0.00849 103 13 H 1S 0.01412 -0.01522 0.04207 0.02593 0.00638 104 2S 0.02915 -0.03377 0.05066 0.04154 0.01568 105 14 H 1S -0.00458 0.03266 -0.06019 -0.02006 -0.01149 106 2S 0.00139 0.06897 -0.06071 -0.03812 -0.01119 107 15 C 1S -0.00018 0.00039 -0.00578 0.00103 -0.00212 108 2S 0.00143 -0.00097 0.00760 -0.00143 0.00109 109 2PX 0.00113 -0.00165 0.01626 0.00059 0.00341 110 2PY 0.00096 -0.00122 -0.01415 -0.00123 0.00186 111 2PZ -0.00092 0.00297 0.00990 0.00154 0.00726 112 3S 0.00208 0.00006 0.00726 -0.00452 0.00146 113 3PX -0.00041 -0.00146 -0.00047 0.00192 -0.00294 114 3PY -0.00155 -0.00003 0.00284 0.00134 0.00215 115 3PZ -0.00204 0.00852 -0.01019 0.00563 -0.00603 116 4XX -0.00038 0.00066 -0.00435 0.00128 -0.00264 117 4YY -0.00015 0.00029 -0.00073 -0.00035 -0.00014 118 4ZZ 0.00063 -0.00081 0.00509 -0.00082 0.00295 119 4XY 0.00082 -0.00109 0.00034 -0.00200 0.00066 120 4XZ 0.00012 0.00026 -0.00164 -0.00002 -0.00046 121 4YZ 0.00052 -0.00104 0.00500 -0.00128 0.00164 122 16 H 1S -0.00176 0.00298 -0.01986 0.00329 -0.01056 123 2S -0.00433 0.00673 -0.03334 0.00914 -0.01916 124 17 H 1S 0.00219 -0.00323 0.02170 -0.00246 0.01271 125 2S 0.00446 -0.01339 0.03676 -0.00764 0.02332 126 18 O 1S 0.00008 0.00044 -0.00091 0.00232 -0.00431 127 2S 0.00037 0.00092 0.01007 -0.00346 0.01247 128 2PX -0.01407 0.02062 -0.07163 0.03905 -0.03744 129 2PY -0.00399 -0.00347 0.04820 0.01897 0.00252 130 2PZ -0.01695 0.03118 -0.11599 0.02493 -0.06404 131 3S -0.00197 -0.01439 -0.00542 -0.00402 0.01128 132 3PX -0.01357 0.01721 -0.05881 0.03398 -0.03124 133 3PY -0.00425 -0.00676 0.03061 0.01265 0.00131 134 3PZ -0.01748 0.03468 -0.08591 0.02658 -0.04825 135 4XX 0.00150 -0.00156 -0.00036 -0.00227 0.00020 136 4YY -0.00087 0.00029 0.00331 0.00139 -0.00021 137 4ZZ -0.00022 0.00223 0.00055 0.00196 0.00013 138 4XY -0.00046 0.00027 -0.00225 0.00192 -0.00107 139 4XZ 0.00007 -0.00012 -0.00047 -0.00089 -0.00050 140 4YZ 0.00028 0.00083 -0.00430 0.00018 -0.00195 141 19 O 1S -0.00076 -0.00030 0.00648 0.00010 0.00382 142 2S 0.00223 -0.00318 -0.01566 -0.00149 -0.00857 143 2PX 0.00691 -0.00465 -0.01461 -0.00895 -0.01865 144 2PY -0.00854 0.00364 0.02234 0.01268 0.00426 145 2PZ -0.00750 0.00381 -0.00647 0.00430 -0.01306 146 3S 0.00493 0.01811 -0.02718 0.00160 -0.01465 147 3PX 0.00677 0.00020 -0.01029 -0.00965 -0.01427 148 3PY -0.00785 -0.00129 0.01753 0.00804 0.00376 149 3PZ -0.00490 -0.00082 -0.00430 -0.00033 -0.01106 150 4XX -0.00027 -0.00036 -0.00038 0.00074 0.00023 151 4YY 0.00013 -0.00124 -0.00027 -0.00064 0.00002 152 4ZZ 0.00065 -0.00164 0.00161 -0.00159 0.00074 153 4XY 0.00011 -0.00030 0.00093 0.00002 0.00074 154 4XZ -0.00018 0.00024 0.00037 0.00054 0.00019 155 4YZ -0.00025 0.00059 -0.00033 0.00031 0.00000 156 20 C 1S 0.00570 -0.00104 -0.00087 -0.00315 -0.00141 157 2S -0.00888 0.00594 -0.00773 0.00640 -0.00190 158 2PX -0.00682 0.00280 0.01259 0.01925 0.02061 159 2PY 0.02132 -0.01510 0.01104 -0.01974 0.00195 160 2PZ -0.00600 0.00634 -0.00499 0.02551 0.01213 161 3S -0.05141 -0.02248 -0.00629 0.00909 -0.00011 162 3PX -0.00738 0.01953 -0.00492 0.01787 0.00700 163 3PY 0.02109 0.01119 0.00986 -0.00106 0.00686 164 3PZ -0.00914 -0.00857 0.00357 0.02409 0.01100 165 4XX 0.00011 0.00110 -0.00040 0.00126 0.00026 166 4YY -0.00001 -0.00071 0.00164 -0.00015 0.00055 167 4ZZ 0.00069 0.00016 -0.00060 -0.00025 -0.00095 168 4XY -0.00301 0.00380 -0.00096 0.00421 -0.00153 169 4XZ -0.00120 0.00187 0.00092 0.00229 0.00100 170 4YZ -0.00218 0.00407 -0.00269 0.00450 -0.00187 171 21 H 1S 0.01024 -0.01526 0.00986 -0.02181 -0.00011 172 2S 0.01593 -0.02905 0.01298 -0.02657 0.00086 173 22 C 1S -0.00662 0.00401 0.00545 -0.00210 -0.00315 174 2S 0.00682 -0.00944 0.00341 0.00221 0.01060 175 2PX 0.04885 -0.07153 0.01402 -0.07728 0.02362 176 2PY -0.02305 0.01138 -0.00094 0.01458 -0.00348 177 2PZ 0.03324 -0.07667 0.05455 -0.07323 0.03333 178 3S 0.04968 0.01509 0.01154 -0.01183 0.02098 179 3PX 0.03218 -0.06548 0.01238 -0.04913 0.01954 180 3PY 0.01226 0.02429 -0.00105 0.01241 -0.00154 181 3PZ 0.02547 -0.03315 0.02294 -0.05312 0.01767 182 4XX 0.00340 -0.00692 0.00941 -0.00463 0.00409 183 4YY -0.00332 0.00163 -0.00337 0.00137 -0.00164 184 4ZZ 0.00015 0.00376 -0.00482 0.00127 -0.00264 185 4XY 0.00136 0.00194 -0.00024 0.00192 0.00214 186 4XZ 0.00243 -0.00172 0.00298 -0.00420 0.00126 187 4YZ 0.00110 0.00162 -0.00131 0.00315 0.00079 188 23 H 1S -0.00109 0.02456 -0.02911 0.02618 -0.01046 189 2S -0.00823 0.04108 -0.03874 0.03203 -0.01813 56 57 58 59 60 56 3PZ 0.09831 57 4XX 0.00001 0.00146 58 4YY -0.00047 -0.00049 0.00182 59 4ZZ 0.00022 0.00006 -0.00074 0.00145 60 4XY 0.00008 -0.00007 0.00025 -0.00042 0.00050 61 4XZ -0.00140 0.00006 0.00036 -0.00005 -0.00012 62 4YZ 0.00389 -0.00016 0.00014 0.00001 -0.00024 63 6 H 1S -0.00851 -0.00833 0.01643 -0.00987 0.00312 64 2S -0.00040 -0.00503 0.01564 -0.00878 0.00285 65 7 C 1S 0.00211 0.00042 -0.00147 0.00048 0.00026 66 2S -0.00725 -0.00119 0.00324 -0.00116 -0.00059 67 2PX 0.00252 -0.00052 0.00055 -0.00009 0.00009 68 2PY 0.02464 0.00125 -0.00824 0.00398 0.00136 69 2PZ 0.02558 0.00267 -0.00097 -0.00004 0.00052 70 3S 0.00691 -0.00152 0.00537 -0.00303 -0.00020 71 3PX 0.00251 -0.00028 0.00065 -0.00022 0.00026 72 3PY 0.01243 0.00057 -0.00561 0.00317 0.00005 73 3PZ 0.01601 0.00117 0.00009 -0.00049 0.00015 74 4XX 0.00030 0.00014 -0.00023 0.00007 0.00005 75 4YY -0.00115 -0.00022 0.00008 0.00022 -0.00008 76 4ZZ 0.00129 0.00010 -0.00010 -0.00005 0.00001 77 4XY -0.00092 0.00018 0.00002 -0.00016 -0.00002 78 4XZ 0.00220 0.00011 0.00004 -0.00006 -0.00001 79 4YZ 0.00351 -0.00005 -0.00018 0.00001 -0.00014 80 8 H 1S 0.00487 0.00000 -0.00150 0.00116 0.00008 81 2S -0.00010 -0.00081 -0.00214 0.00228 0.00024 82 9 H 1S 0.02462 0.00129 -0.00101 -0.00009 0.00009 83 2S 0.02817 0.00242 -0.00204 -0.00035 -0.00015 84 10 C 1S -0.00609 0.00174 0.00160 -0.00514 0.00142 85 2S 0.02445 -0.00418 -0.00340 0.00882 -0.00264 86 2PX 0.01891 -0.00692 -0.00076 0.00552 0.00083 87 2PY -0.05286 0.00068 0.00957 -0.00783 -0.00039 88 2PZ -0.09335 0.00572 0.00335 0.00084 0.00418 89 3S 0.00611 -0.00363 -0.00667 0.01156 -0.00427 90 3PX 0.01004 -0.00294 -0.00048 0.00249 0.00052 91 3PY -0.02108 0.00104 0.00358 -0.00396 0.00017 92 3PZ -0.05337 0.00125 0.00224 0.00000 0.00233 93 4XX -0.00011 0.00053 -0.00030 0.00006 0.00018 94 4YY -0.00042 -0.00014 0.00086 -0.00056 0.00003 95 4ZZ -0.00124 -0.00034 -0.00041 0.00028 -0.00004 96 4XY -0.00110 0.00024 -0.00003 -0.00010 -0.00007 97 4XZ -0.00483 -0.00015 0.00015 0.00050 -0.00015 98 4YZ 0.00416 -0.00029 0.00032 -0.00034 -0.00002 99 11 H 1S 0.00037 0.00422 -0.00292 0.00122 0.00000 100 2S 0.01671 0.00580 -0.00213 -0.00212 0.00171 101 12 H 1S -0.02831 -0.00202 -0.00252 0.00812 0.00084 102 2S -0.04129 -0.00030 -0.00181 0.00540 0.00071 103 13 H 1S -0.01485 0.00043 -0.00257 0.00005 -0.00096 104 2S -0.01948 0.00111 -0.00382 -0.00042 -0.00056 105 14 H 1S 0.00830 0.00344 -0.00522 0.00583 -0.00373 106 2S 0.01499 0.00210 -0.00500 0.00636 -0.00551 107 15 C 1S 0.00103 0.00013 0.00012 0.00005 0.00008 108 2S -0.00494 0.00008 -0.00016 0.00015 -0.00004 109 2PX -0.01170 -0.00038 0.00010 0.00035 0.00011 110 2PY 0.00541 0.00082 -0.00010 -0.00048 0.00030 111 2PZ 0.00443 -0.00090 0.00043 0.00007 0.00016 112 3S -0.00638 0.00027 -0.00001 0.00017 -0.00013 113 3PX -0.00306 0.00012 0.00018 0.00007 0.00017 114 3PY 0.00169 0.00013 0.00011 -0.00037 0.00012 115 3PZ 0.01066 -0.00062 0.00031 0.00029 0.00032 116 4XX 0.00168 0.00014 -0.00002 0.00001 0.00006 117 4YY 0.00045 -0.00004 0.00002 0.00002 -0.00004 118 4ZZ -0.00203 -0.00010 -0.00001 -0.00005 -0.00002 119 4XY -0.00125 -0.00017 0.00001 0.00011 0.00001 120 4XZ 0.00098 0.00008 -0.00003 0.00000 -0.00001 121 4YZ -0.00196 -0.00029 0.00003 0.00010 -0.00002 122 16 H 1S 0.00974 0.00043 -0.00014 0.00002 0.00017 123 2S 0.01740 0.00014 0.00011 0.00022 0.00051 124 17 H 1S -0.00648 -0.00041 0.00004 -0.00012 -0.00005 125 2S -0.01668 -0.00013 -0.00013 -0.00055 -0.00040 126 18 O 1S -0.00490 -0.00004 0.00023 0.00028 -0.00006 127 2S 0.00928 0.00041 -0.00057 -0.00073 0.00024 128 2PX 0.03986 0.00525 -0.00063 -0.00150 0.00124 129 2PY -0.02105 -0.00034 0.00012 -0.00008 0.00006 130 2PZ 0.05190 0.00324 0.00033 0.00018 0.00018 131 3S 0.01488 -0.00117 0.00000 0.00002 0.00066 132 3PX 0.03324 0.00290 -0.00012 -0.00064 0.00115 133 3PY -0.01504 -0.00019 0.00012 -0.00002 0.00016 134 3PZ 0.04594 0.00238 0.00031 -0.00019 0.00042 135 4XX -0.00146 0.00034 -0.00012 -0.00005 -0.00011 136 4YY -0.00122 -0.00003 0.00005 -0.00008 0.00002 137 4ZZ 0.00122 -0.00006 -0.00003 -0.00002 0.00007 138 4XY 0.00122 0.00021 -0.00001 -0.00009 0.00002 139 4XZ -0.00012 -0.00002 0.00004 0.00000 -0.00003 140 4YZ 0.00138 0.00025 -0.00005 0.00001 -0.00002 141 19 O 1S -0.00054 0.00016 -0.00010 -0.00031 -0.00006 142 2S -0.00260 -0.00015 0.00016 0.00063 0.00016 143 2PX -0.00557 -0.00284 0.00026 0.00265 0.00115 144 2PY 0.00729 -0.00031 0.00054 -0.00067 -0.00046 145 2PZ 0.01187 -0.00284 0.00099 0.00150 0.00068 146 3S 0.01567 -0.00204 0.00017 0.00190 -0.00008 147 3PX -0.00140 -0.00300 0.00024 0.00241 0.00085 148 3PY 0.00178 -0.00018 0.00053 -0.00060 -0.00034 149 3PZ 0.00553 -0.00243 0.00075 0.00123 0.00066 150 4XX -0.00011 0.00029 -0.00002 -0.00014 -0.00003 151 4YY -0.00131 0.00008 -0.00001 -0.00003 0.00003 152 4ZZ -0.00141 -0.00007 -0.00002 0.00003 0.00001 153 4XY -0.00017 0.00011 -0.00004 -0.00007 -0.00002 154 4XZ 0.00018 0.00003 -0.00001 -0.00002 -0.00001 155 4YZ 0.00037 -0.00002 0.00001 -0.00003 0.00000 156 20 C 1S -0.00236 -0.00058 -0.00021 0.00075 0.00041 157 2S 0.00664 0.00122 0.00063 -0.00126 -0.00057 158 2PX 0.00324 0.00602 -0.00052 -0.00316 -0.00186 159 2PY -0.02322 0.00217 -0.00154 0.00055 0.00100 160 2PZ 0.00100 0.00531 -0.00030 -0.00259 -0.00132 161 3S -0.00615 0.00382 0.00229 -0.00391 -0.00034 162 3PX 0.01245 0.00394 -0.00040 -0.00182 -0.00102 163 3PY -0.00237 0.00248 -0.00159 -0.00041 -0.00008 164 3PZ -0.00467 0.00477 -0.00030 -0.00267 -0.00056 165 4XX 0.00065 -0.00005 -0.00002 0.00004 0.00002 166 4YY -0.00038 0.00006 -0.00001 -0.00007 -0.00004 167 4ZZ -0.00007 -0.00008 -0.00003 0.00011 0.00010 168 4XY 0.00362 -0.00019 0.00014 -0.00008 0.00015 169 4XZ 0.00180 0.00005 0.00004 -0.00014 -0.00006 170 4YZ 0.00368 -0.00025 0.00008 0.00008 0.00014 171 21 H 1S -0.01453 0.00008 -0.00041 0.00042 0.00030 172 2S -0.02286 -0.00087 -0.00052 0.00119 0.00027 173 22 C 1S 0.00584 -0.00165 0.00035 -0.00053 0.00040 174 2S -0.01088 0.00321 -0.00180 -0.00005 -0.00127 175 2PX -0.06267 0.00444 -0.00248 0.00107 -0.00355 176 2PY 0.02342 -0.00366 0.00289 -0.00120 -0.00073 177 2PZ -0.06250 0.00393 -0.00056 -0.00172 -0.00299 178 3S -0.01136 0.00511 -0.00437 0.00028 -0.00228 179 3PX -0.05075 0.00339 -0.00191 0.00066 -0.00196 180 3PY 0.02026 -0.00222 -0.00015 0.00086 -0.00017 181 3PZ -0.03831 0.00301 -0.00113 -0.00039 -0.00239 182 4XX -0.00569 -0.00047 0.00000 0.00012 0.00002 183 4YY 0.00184 0.00005 0.00018 -0.00011 0.00001 184 4ZZ 0.00272 0.00021 -0.00007 0.00006 0.00004 185 4XY 0.00164 0.00036 -0.00013 -0.00017 -0.00003 186 4XZ -0.00207 -0.00030 0.00002 0.00012 -0.00013 187 4YZ 0.00012 0.00039 -0.00019 -0.00003 -0.00004 188 23 H 1S 0.01184 0.00239 -0.00186 0.00093 0.00061 189 2S 0.02567 0.00120 -0.00106 0.00101 0.00062 61 62 63 64 65 61 4XZ 0.00080 62 4YZ 0.00007 0.00069 63 6 H 1S 0.00188 0.00186 0.21712 64 2S 0.00274 0.00124 0.17440 0.16354 65 7 C 1S -0.00002 -0.00115 -0.00723 -0.00942 2.05103 66 2S 0.00015 0.00206 0.01486 0.01985 -0.05344 67 2PX -0.00098 0.00043 0.00171 0.00521 0.00098 68 2PY -0.00095 -0.00746 -0.03615 -0.06072 -0.00125 69 2PZ 0.00083 -0.00103 -0.00435 -0.02126 -0.00245 70 3S 0.00004 0.00257 0.04579 0.05053 -0.18686 71 3PX -0.00073 0.00023 0.00449 0.00655 0.00302 72 3PY -0.00108 -0.00320 -0.03711 -0.04865 0.00048 73 3PZ 0.00081 -0.00057 0.00008 -0.00616 -0.00204 74 4XX 0.00006 -0.00022 -0.00079 -0.00232 -0.01778 75 4YY -0.00008 0.00034 -0.00015 0.00022 -0.01537 76 4ZZ -0.00002 -0.00021 -0.00012 0.00025 -0.01624 77 4XY -0.00031 -0.00008 0.00028 0.00031 0.00042 78 4XZ 0.00000 -0.00002 0.00015 0.00030 -0.00043 79 4YZ -0.00009 0.00020 -0.00195 -0.00306 -0.00139 80 8 H 1S 0.00098 -0.00103 -0.00689 -0.01807 -0.05220 81 2S 0.00119 -0.00088 -0.01106 -0.02523 -0.00452 82 9 H 1S -0.00074 -0.00098 -0.00563 -0.01413 -0.05193 83 2S -0.00102 -0.00108 -0.01299 -0.02006 -0.00709 84 10 C 1S 0.00202 -0.00343 0.01132 0.01371 0.01053 85 2S -0.00374 0.00672 -0.02324 -0.02617 -0.02012 86 2PX 0.00934 0.00320 -0.00613 -0.01348 -0.00121 87 2PY 0.00272 0.00449 0.03139 0.06029 -0.06361 88 2PZ 0.00372 -0.00867 0.03098 0.06516 0.00374 89 3S -0.00374 0.00652 -0.06134 -0.06555 0.00711 90 3PX 0.00452 0.00142 -0.00467 -0.00745 -0.00085 91 3PY 0.00108 0.00192 0.00683 0.01816 -0.01350 92 3PZ 0.00132 -0.00441 0.02343 0.03475 0.00380 93 4XX -0.00030 -0.00042 -0.00169 -0.00054 0.00216 94 4YY 0.00018 0.00021 0.00661 0.00732 -0.00696 95 4ZZ 0.00017 -0.00012 -0.00180 -0.00464 0.00218 96 4XY -0.00036 -0.00012 -0.00108 -0.00046 0.00000 97 4XZ 0.00068 -0.00012 0.00100 0.00156 0.00007 98 4YZ -0.00003 0.00031 0.00493 0.00212 -0.00026 99 11 H 1S -0.00736 -0.00221 -0.01380 -0.00767 0.00795 100 2S -0.00626 -0.00322 -0.01178 0.00023 0.00877 101 12 H 1S 0.00433 -0.00161 -0.00929 -0.00533 0.00824 102 2S 0.00556 -0.00299 -0.00662 -0.00313 0.00990 103 13 H 1S -0.00024 0.00056 -0.00965 -0.01979 -0.00687 104 2S -0.00106 0.00006 -0.01855 -0.02647 -0.00863 105 14 H 1S -0.00365 0.00227 -0.02200 -0.02787 -0.00079 106 2S -0.00137 0.00402 -0.02601 -0.03417 -0.00011 107 15 C 1S -0.00021 -0.00008 -0.00016 0.00049 -0.00081 108 2S 0.00079 0.00012 -0.00027 -0.00331 0.00178 109 2PX 0.00051 0.00001 0.00124 -0.00391 0.00161 110 2PY -0.00036 0.00000 -0.00169 0.00499 -0.00015 111 2PZ -0.00021 0.00018 0.00226 0.00621 0.00324 112 3S 0.00132 0.00020 -0.00006 -0.00350 0.00372 113 3PX -0.00004 0.00010 0.00065 -0.00148 -0.00056 114 3PY -0.00019 0.00001 0.00099 0.00242 -0.00121 115 3PZ -0.00022 0.00035 0.00056 0.00285 0.00243 116 4XX -0.00009 0.00003 -0.00033 -0.00038 -0.00035 117 4YY 0.00004 0.00000 0.00004 0.00028 -0.00006 118 4ZZ 0.00000 -0.00001 0.00016 0.00013 0.00018 119 4XY -0.00003 0.00001 0.00002 -0.00007 0.00016 120 4XZ 0.00001 0.00001 -0.00030 0.00000 -0.00009 121 4YZ -0.00009 0.00001 0.00039 -0.00050 0.00032 122 16 H 1S -0.00033 0.00009 -0.00140 -0.00041 -0.00133 123 2S -0.00109 0.00023 -0.00092 0.00084 -0.00255 124 17 H 1S 0.00015 -0.00005 0.00096 0.00160 0.00263 125 2S -0.00007 -0.00040 0.00108 0.00182 -0.00087 126 18 O 1S 0.00016 0.00004 0.00111 -0.00395 0.00050 127 2S -0.00033 -0.00003 -0.00243 0.00849 -0.00051 128 2PX 0.00002 0.00015 -0.00626 0.00215 -0.00402 129 2PY -0.00037 -0.00016 0.00396 -0.01355 0.00083 130 2PZ 0.00185 0.00029 -0.00271 0.00210 -0.00484 131 3S -0.00128 -0.00089 -0.00226 0.01632 -0.00476 132 3PX -0.00045 0.00004 -0.00366 0.00331 -0.00426 133 3PY -0.00014 -0.00027 0.00325 -0.00781 -0.00002 134 3PZ 0.00087 0.00060 -0.00043 0.00472 -0.00460 135 4XX 0.00028 -0.00001 -0.00074 -0.00106 0.00047 136 4YY 0.00002 0.00002 0.00088 -0.00042 0.00027 137 4ZZ -0.00009 0.00007 0.00000 0.00012 0.00023 138 4XY -0.00003 -0.00003 -0.00031 0.00007 -0.00013 139 4XZ -0.00008 0.00001 0.00026 -0.00013 0.00004 140 4YZ 0.00018 0.00002 -0.00070 -0.00051 -0.00013 141 19 O 1S 0.00004 -0.00004 0.00035 0.00089 -0.00097 142 2S 0.00011 0.00001 -0.00098 -0.00248 0.00296 143 2PX -0.00161 0.00050 -0.00064 -0.01054 0.00522 144 2PY -0.00051 -0.00006 0.00486 0.00383 0.00080 145 2PZ -0.00201 0.00048 0.00629 0.00259 0.00475 146 3S -0.00078 0.00019 -0.00316 -0.00377 0.00117 147 3PX -0.00155 0.00045 -0.00035 -0.00831 0.00237 148 3PY -0.00030 -0.00009 0.00492 0.00407 0.00025 149 3PZ -0.00166 0.00040 0.00532 0.00127 0.00260 150 4XX 0.00010 0.00000 -0.00019 0.00010 0.00037 151 4YY 0.00005 -0.00001 0.00000 -0.00010 0.00027 152 4ZZ -0.00002 0.00000 -0.00004 -0.00034 -0.00009 153 4XY 0.00008 -0.00002 -0.00017 0.00001 -0.00016 154 4XZ 0.00002 -0.00001 0.00001 0.00008 -0.00039 155 4YZ -0.00002 -0.00002 0.00009 0.00032 -0.00036 156 20 C 1S -0.00035 0.00023 -0.00212 -0.00397 -0.00166 157 2S 0.00042 -0.00020 0.00347 0.00648 0.00244 158 2PX 0.00340 -0.00077 -0.00405 0.00507 0.00587 159 2PY 0.00121 0.00070 -0.01146 -0.02194 0.00086 160 2PZ 0.00269 -0.00063 -0.00399 0.00620 0.00610 161 3S 0.00205 -0.00080 0.02475 0.03427 0.00490 162 3PX 0.00161 -0.00009 -0.00356 0.00293 0.00520 163 3PY 0.00080 0.00049 -0.01367 -0.01740 0.00185 164 3PZ 0.00211 -0.00061 -0.00177 0.00604 0.00683 165 4XX -0.00001 -0.00003 -0.00019 0.00019 -0.00059 166 4YY 0.00006 -0.00002 0.00019 0.00012 0.00007 167 4ZZ -0.00009 0.00009 -0.00024 -0.00077 -0.00069 168 4XY -0.00029 0.00008 0.00130 0.00179 -0.00029 169 4XZ -0.00002 0.00000 0.00036 0.00123 -0.00065 170 4YZ -0.00020 0.00006 0.00063 0.00132 -0.00017 171 21 H 1S 0.00018 0.00028 -0.00264 -0.01052 0.00022 172 2S -0.00003 0.00006 -0.00410 -0.01335 -0.00026 173 22 C 1S -0.00138 0.00024 0.00502 0.00458 -0.00163 174 2S 0.00352 -0.00079 -0.00906 -0.00598 0.00284 175 2PX 0.00702 -0.00195 -0.01923 -0.02956 0.00761 176 2PY -0.00350 -0.00063 0.01719 0.02379 0.00024 177 2PZ 0.00288 -0.00184 -0.00412 -0.01472 0.00723 178 3S 0.00460 0.00003 -0.03395 -0.03726 0.00803 179 3PX 0.00470 -0.00193 -0.01561 -0.02074 0.00443 180 3PY -0.00263 0.00023 -0.00671 -0.00652 -0.00038 181 3PZ 0.00304 -0.00037 -0.00781 -0.01655 0.00572 182 4XX -0.00027 -0.00016 0.00019 -0.00124 0.00002 183 4YY 0.00007 0.00004 0.00147 0.00224 -0.00009 184 4ZZ 0.00002 0.00016 -0.00093 -0.00093 -0.00049 185 4XY 0.00001 0.00001 -0.00185 -0.00028 0.00019 186 4XZ 0.00000 -0.00002 0.00018 -0.00080 0.00008 187 4YZ 0.00028 0.00000 -0.00190 -0.00131 0.00012 188 23 H 1S 0.00260 0.00068 -0.01098 -0.00796 -0.00121 189 2S 0.00082 0.00128 -0.00732 -0.00374 -0.00249 66 67 68 69 70 66 2S 0.30657 67 2PX -0.00067 0.40828 68 2PY -0.00049 -0.00484 0.38422 69 2PZ 0.00006 0.00261 0.00452 0.38878 70 3S 0.28118 0.00283 -0.00540 -0.02250 0.29976 71 3PX -0.00502 0.18887 -0.00462 0.00019 -0.00246 72 3PY 0.00276 0.00020 0.17199 0.01101 -0.00436 73 3PZ 0.01039 -0.00764 0.00752 0.17908 -0.00262 74 4XX -0.00010 -0.01104 0.01050 0.01140 -0.00010 75 4YY -0.00534 0.00003 -0.01544 -0.00082 -0.00536 76 4ZZ -0.00354 0.01018 0.00874 -0.00588 -0.00070 77 4XY -0.00076 0.01499 0.00013 0.00051 -0.00101 78 4XZ 0.00098 0.01464 -0.00049 0.01180 0.00188 79 4YZ 0.00261 0.00010 0.00035 0.01237 0.00259 80 8 H 1S 0.10085 -0.24300 0.09008 0.06725 0.08409 81 2S 0.01853 -0.21221 0.07565 0.05640 -0.00289 82 9 H 1S 0.10013 0.17744 0.08187 0.17890 0.08949 83 2S 0.02108 0.16320 0.06852 0.16101 0.01721 84 10 C 1S -0.02012 -0.00122 0.06362 0.00371 0.00711 85 2S 0.03165 0.00305 -0.13070 -0.00750 0.00810 86 2PX 0.00304 0.00104 -0.00056 -0.00512 0.00092 87 2PY 0.13069 0.00058 -0.31698 -0.00122 0.12752 88 2PZ -0.00755 -0.00512 0.00135 0.00871 -0.00400 89 3S 0.00810 0.00093 -0.12752 -0.00394 -0.02985 90 3PX 0.00217 -0.00599 0.00087 0.00206 0.00080 91 3PY 0.04062 0.00149 -0.14545 0.01650 0.03371 92 3PZ -0.01064 0.00034 -0.00120 -0.00581 -0.01159 93 4XX -0.00521 0.00018 0.00742 0.00046 -0.00463 94 4YY 0.01203 0.00034 -0.00833 0.00036 0.01315 95 4ZZ -0.00499 -0.00064 0.00846 0.00091 -0.00633 96 4XY -0.00001 0.01184 -0.00041 0.00029 -0.00030 97 4XZ -0.00011 -0.00060 -0.00064 -0.00063 -0.00109 98 4YZ 0.00014 0.00042 0.00037 0.01073 0.00037 99 11 H 1S -0.02052 0.02250 0.02887 -0.00290 -0.02339 100 2S -0.01911 0.04434 0.05320 -0.00168 -0.00920 101 12 H 1S -0.01972 -0.01898 0.02708 -0.01642 -0.03095 102 2S -0.02047 -0.03669 0.05278 -0.02343 -0.02880 103 13 H 1S 0.01513 0.01000 0.01079 -0.03280 0.04074 104 2S 0.02058 0.02463 0.01636 -0.06471 0.04800 105 14 H 1S 0.00112 -0.00021 -0.00117 -0.00254 0.00320 106 2S -0.00107 -0.00400 -0.00090 0.00657 -0.00158 107 15 C 1S 0.00135 -0.00375 0.00011 0.00056 0.00315 108 2S -0.00413 0.01048 0.00054 -0.00091 -0.00341 109 2PX -0.00370 0.00644 0.00193 -0.00245 0.00035 110 2PY 0.00016 0.00277 0.00019 -0.00371 0.00628 111 2PZ -0.00474 0.02060 -0.00508 -0.00501 -0.01897 112 3S -0.00425 0.01297 -0.00120 -0.00311 -0.00243 113 3PX 0.00216 -0.00848 -0.00456 -0.00157 0.00458 114 3PY 0.00177 -0.00456 0.00083 -0.00194 0.00325 115 3PZ -0.00313 0.02043 -0.00618 -0.00640 -0.00728 116 4XX 0.00008 -0.00052 -0.00042 0.00005 0.00115 117 4YY 0.00021 -0.00021 -0.00024 -0.00017 -0.00038 118 4ZZ -0.00017 0.00029 0.00042 -0.00017 -0.00062 119 4XY -0.00063 0.00013 -0.00017 0.00025 -0.00107 120 4XZ 0.00012 -0.00065 -0.00003 -0.00006 -0.00065 121 4YZ -0.00076 0.00026 -0.00023 0.00053 -0.00180 122 16 H 1S 0.00171 -0.00370 -0.00121 0.00096 0.00414 123 2S 0.00441 -0.00852 -0.00595 -0.00209 0.00766 124 17 H 1S -0.00399 0.00817 0.00125 -0.00093 -0.01225 125 2S 0.00100 -0.01238 0.00326 0.00552 -0.00782 126 18 O 1S -0.00095 -0.00021 0.00021 0.00099 -0.00331 127 2S 0.00129 -0.00071 -0.00128 0.00010 0.01033 128 2PX 0.00756 0.00460 0.00150 -0.00984 0.02833 129 2PY -0.00185 0.00437 0.00437 -0.00089 0.00054 130 2PZ 0.00965 -0.00320 -0.00207 -0.00685 0.01538 131 3S 0.00890 0.00468 0.00259 -0.01721 0.01656 132 3PX 0.00890 0.00503 0.00062 -0.01337 0.02594 133 3PY -0.00098 0.00516 0.00466 -0.00306 0.00019 134 3PZ 0.00787 -0.00274 -0.00307 -0.00532 0.01566 135 4XX -0.00037 -0.00112 -0.00001 0.00115 -0.00108 136 4YY -0.00032 -0.00009 -0.00005 0.00088 0.00010 137 4ZZ 0.00011 -0.00004 -0.00034 0.00014 0.00049 138 4XY 0.00025 0.00019 -0.00006 -0.00049 0.00072 139 4XZ -0.00003 -0.00029 0.00008 0.00005 -0.00040 140 4YZ 0.00003 0.00007 -0.00021 0.00006 0.00008 141 19 O 1S 0.00159 -0.00536 0.00166 -0.00225 0.01103 142 2S -0.00408 0.01251 -0.00437 0.00251 -0.02543 143 2PX -0.01659 0.02012 -0.00701 0.00937 -0.01737 144 2PY 0.00168 0.00515 -0.00555 -0.00173 -0.02978 145 2PZ -0.01432 0.02826 -0.01085 -0.00317 -0.02446 146 3S -0.00631 0.02771 -0.00662 0.02082 -0.03650 147 3PX -0.00987 0.01328 -0.00555 0.00815 -0.01096 148 3PY 0.00306 -0.00112 -0.00428 -0.00708 -0.01722 149 3PZ -0.00813 0.01853 -0.00753 -0.00700 -0.01679 150 4XX -0.00078 0.00055 -0.00045 0.00006 -0.00053 151 4YY -0.00068 0.00066 -0.00006 -0.00031 0.00119 152 4ZZ 0.00068 -0.00160 0.00026 -0.00159 0.00008 153 4XY 0.00073 -0.00057 0.00050 -0.00086 0.00054 154 4XZ 0.00067 -0.00213 0.00042 -0.00058 0.00107 155 4YZ 0.00080 -0.00163 0.00053 0.00018 0.00148 156 20 C 1S 0.00185 -0.00288 -0.00056 -0.00237 0.00335 157 2S -0.00649 0.00760 -0.00140 0.01265 -0.00888 158 2PX -0.01460 0.01482 0.00245 0.02122 -0.01018 159 2PY -0.00283 0.00314 0.00404 -0.00085 0.00585 160 2PZ -0.01915 0.01323 -0.00217 0.02402 -0.00611 161 3S 0.00004 0.00757 0.01120 -0.01939 0.00947 162 3PX -0.01675 0.02351 0.00142 0.03713 -0.00937 163 3PY -0.01206 0.00654 -0.00013 0.02656 -0.01675 164 3PZ -0.00829 0.01180 0.00045 0.00351 0.00285 165 4XX 0.00046 -0.00114 0.00007 0.00040 0.00243 166 4YY -0.00044 0.00011 -0.00061 0.00112 -0.00194 167 4ZZ 0.00056 -0.00023 -0.00037 -0.00266 0.00085 168 4XY 0.00033 0.00022 -0.00063 -0.00040 0.00243 169 4XZ 0.00111 -0.00115 0.00017 -0.00260 0.00158 170 4YZ 0.00026 0.00068 -0.00044 -0.00082 0.00102 171 21 H 1S 0.00145 -0.00049 0.00211 -0.00312 -0.00309 172 2S 0.00686 -0.00349 -0.00047 -0.01544 0.00277 173 22 C 1S 0.00392 0.00048 -0.00148 -0.00540 0.00604 174 2S -0.00516 -0.00013 0.00171 0.00694 -0.01058 175 2PX -0.01591 -0.00894 0.01079 0.02398 -0.04479 176 2PY 0.00164 0.00325 -0.00473 0.00202 -0.01356 177 2PZ -0.01448 -0.00566 0.00874 0.01934 -0.03681 178 3S -0.02611 -0.00697 0.00618 0.05483 -0.05200 179 3PX -0.00682 -0.01385 0.01448 0.00769 -0.02565 180 3PY -0.00282 0.00972 -0.00608 0.01262 -0.00855 181 3PZ -0.01613 -0.00705 0.00191 0.02835 -0.03313 182 4XX 0.00012 0.00015 0.00063 -0.00043 -0.00071 183 4YY 0.00009 0.00035 -0.00079 0.00067 0.00020 184 4ZZ 0.00097 -0.00041 -0.00041 -0.00128 0.00187 185 4XY -0.00058 0.00076 0.00008 0.00081 0.00001 186 4XZ 0.00005 -0.00071 0.00015 -0.00032 -0.00192 187 4YZ -0.00081 0.00033 -0.00029 0.00123 0.00002 188 23 H 1S 0.00054 0.00086 -0.00170 -0.00048 0.01370 189 2S 0.00139 0.00696 -0.00922 0.00110 0.01979 71 72 73 74 75 71 3PX 0.08953 72 3PY -0.00268 0.08397 73 3PZ -0.00666 0.00962 0.09196 74 4XX -0.00512 0.00453 0.00525 0.00118 75 4YY 0.00015 -0.00608 -0.00100 -0.00036 0.00124 76 4ZZ 0.00464 0.00345 -0.00209 -0.00016 -0.00034 77 4XY 0.00711 0.00021 -0.00018 -0.00038 0.00003 78 4XZ 0.00667 0.00038 0.00520 -0.00022 -0.00004 79 4YZ -0.00015 0.00089 0.00596 0.00041 -0.00023 80 8 H 1S -0.11434 0.04007 0.03891 0.01171 -0.00521 81 2S -0.09568 0.02895 0.02328 0.01090 -0.00318 82 9 H 1S 0.07945 0.04327 0.08449 0.00246 -0.00561 83 2S 0.07430 0.03596 0.07346 0.00144 -0.00419 84 10 C 1S -0.00085 0.01350 0.00380 0.00216 -0.00696 85 2S 0.00217 -0.04062 -0.01062 -0.00521 0.01203 86 2PX -0.00598 -0.00148 0.00033 0.00018 0.00034 87 2PY -0.00085 -0.14545 0.00126 -0.00742 0.00833 88 2PZ 0.00207 -0.01644 -0.00580 0.00047 0.00035 89 3S 0.00081 -0.03372 -0.01158 -0.00463 0.01315 90 3PX -0.00681 0.00036 0.00324 0.00049 0.00012 91 3PY -0.00036 -0.06395 0.00880 -0.00309 0.00455 92 3PZ 0.00324 -0.00877 -0.00784 -0.00035 0.00080 93 4XX 0.00048 0.00309 -0.00035 0.00015 -0.00015 94 4YY 0.00013 -0.00455 0.00081 -0.00015 -0.00008 95 4ZZ -0.00076 0.00447 0.00072 0.00029 -0.00019 96 4XY 0.00567 0.00013 -0.00026 -0.00033 0.00003 97 4XZ -0.00056 -0.00065 -0.00033 0.00003 0.00012 98 4YZ 0.00013 0.00029 0.00533 0.00032 -0.00010 99 11 H 1S 0.01553 0.01811 -0.00807 -0.00097 0.00184 100 2S 0.02372 0.02509 -0.00410 -0.00070 -0.00150 101 12 H 1S -0.00986 0.01163 -0.01298 0.00041 0.00267 102 2S -0.01930 0.01968 -0.01250 0.00190 -0.00045 103 13 H 1S 0.00350 0.01162 -0.02868 -0.00124 0.00002 104 2S 0.01054 0.01451 -0.04380 -0.00279 -0.00024 105 14 H 1S -0.00141 0.00077 -0.00107 0.00043 -0.00012 106 2S -0.00407 0.00134 0.00477 0.00114 -0.00042 107 15 C 1S -0.00156 0.00072 -0.00124 -0.00008 -0.00001 108 2S 0.00384 -0.00122 0.00028 -0.00016 -0.00024 109 2PX 0.00200 0.00102 0.00144 0.00005 -0.00025 110 2PY 0.00182 -0.00065 -0.00032 -0.00016 0.00010 111 2PZ 0.01107 -0.00569 0.00130 -0.00021 0.00022 112 3S 0.00528 -0.00125 -0.00007 -0.00046 -0.00022 113 3PX -0.00346 -0.00255 -0.00193 0.00024 0.00005 114 3PY 0.00045 -0.00032 -0.00205 0.00010 -0.00005 115 3PZ 0.01115 -0.00627 -0.00754 -0.00035 0.00021 116 4XX -0.00001 -0.00058 -0.00164 0.00007 -0.00002 117 4YY -0.00001 -0.00027 -0.00041 -0.00002 0.00003 118 4ZZ -0.00020 0.00080 0.00195 -0.00004 0.00001 119 4XY 0.00020 -0.00084 -0.00076 0.00008 0.00004 120 4XZ -0.00006 -0.00032 -0.00051 0.00003 -0.00001 121 4YZ 0.00112 -0.00110 -0.00181 0.00007 0.00004 122 16 H 1S -0.00076 -0.00204 -0.00606 0.00015 0.00002 123 2S -0.00135 -0.00579 -0.01265 0.00038 0.00024 124 17 H 1S 0.00314 0.00011 0.00734 0.00000 -0.00008 125 2S -0.00796 0.00469 0.01735 0.00030 -0.00003 126 18 O 1S -0.00045 0.00080 0.00172 0.00008 -0.00002 127 2S 0.00002 -0.00290 -0.00395 -0.00027 -0.00008 128 2PX 0.00430 0.00548 -0.00542 -0.00036 -0.00094 129 2PY 0.01130 0.00285 -0.00823 -0.00012 -0.00039 130 2PZ -0.01286 0.00573 0.00173 -0.00001 -0.00072 131 3S 0.00330 -0.00199 -0.01489 -0.00070 0.00013 132 3PX 0.00337 0.00408 -0.00690 -0.00060 -0.00057 133 3PY 0.00922 0.00203 -0.00754 -0.00009 -0.00034 134 3PZ -0.00802 0.00286 0.00043 -0.00012 -0.00043 135 4XX -0.00082 0.00012 0.00069 0.00007 -0.00005 136 4YY 0.00026 -0.00002 0.00025 0.00003 -0.00004 137 4ZZ 0.00008 -0.00027 0.00035 -0.00004 0.00000 138 4XY 0.00023 0.00018 -0.00030 -0.00001 -0.00002 139 4XZ -0.00022 0.00028 0.00015 0.00001 0.00001 140 4YZ -0.00051 0.00011 0.00033 0.00000 -0.00006 141 19 O 1S -0.00320 0.00238 0.00040 0.00000 -0.00008 142 2S 0.00692 -0.00383 0.00085 0.00006 0.00025 143 2PX 0.01449 -0.01953 -0.03062 0.00174 0.00011 144 2PY 0.01737 -0.00825 -0.01332 -0.00042 0.00044 145 2PZ 0.03557 -0.03445 -0.05850 0.00088 0.00066 146 3S 0.01582 -0.00654 0.00428 0.00011 0.00069 147 3PX 0.01125 -0.01426 -0.02324 0.00141 0.00042 148 3PY 0.00957 -0.00577 -0.01113 -0.00034 0.00030 149 3PZ 0.02408 -0.02352 -0.04384 0.00078 0.00072 150 4XX 0.00054 -0.00070 -0.00059 -0.00006 -0.00009 151 4YY -0.00055 0.00030 0.00060 -0.00003 0.00000 152 4ZZ -0.00061 0.00056 -0.00012 0.00005 0.00005 153 4XY -0.00021 0.00084 0.00072 -0.00009 0.00000 154 4XZ -0.00100 -0.00006 -0.00054 0.00002 -0.00004 155 4YZ -0.00170 0.00150 0.00231 -0.00001 0.00002 156 20 C 1S -0.00584 -0.00265 -0.00412 -0.00046 -0.00003 157 2S 0.00586 0.00095 0.00855 0.00059 -0.00036 158 2PX 0.01368 -0.00637 0.00668 -0.00160 -0.00260 159 2PY 0.00731 0.00527 -0.00235 0.00001 -0.00098 160 2PZ -0.00551 -0.00774 0.01773 -0.00171 -0.00268 161 3S 0.00583 0.00072 -0.00381 -0.00020 -0.00232 162 3PX 0.01286 -0.00419 0.01576 -0.00069 -0.00185 163 3PY 0.00519 0.00201 0.01227 0.00026 -0.00005 164 3PZ 0.00182 -0.00396 0.00423 -0.00158 -0.00194 165 4XX -0.00189 0.00121 0.00315 -0.00016 -0.00008 166 4YY 0.00060 -0.00043 -0.00011 0.00005 0.00012 167 4ZZ 0.00066 -0.00106 -0.00342 0.00003 0.00002 168 4XY 0.00083 -0.00057 -0.00082 -0.00009 0.00006 169 4XZ -0.00032 0.00008 -0.00051 -0.00018 -0.00005 170 4YZ 0.00011 -0.00085 -0.00081 -0.00013 0.00004 171 21 H 1S 0.00941 0.00408 -0.00719 0.00106 0.00039 172 2S 0.00612 0.00227 -0.01609 0.00076 0.00075 173 22 C 1S 0.00258 0.00138 -0.00199 -0.00022 0.00000 174 2S -0.00155 -0.00208 0.00236 0.00045 -0.00001 175 2PX -0.01675 0.00890 0.02024 0.00135 -0.00089 176 2PY 0.00261 -0.00200 0.00120 0.00025 0.00114 177 2PZ -0.00560 0.01050 0.01454 0.00121 -0.00078 178 3S -0.00689 0.00401 0.02700 0.00190 0.00053 179 3PX -0.01262 0.00948 0.00772 0.00126 -0.00072 180 3PY 0.00651 -0.00032 0.00281 -0.00021 0.00113 181 3PZ -0.00749 0.00452 0.01805 0.00144 -0.00035 182 4XX 0.00062 0.00059 -0.00042 0.00000 0.00007 183 4YY -0.00016 -0.00068 0.00073 0.00000 -0.00001 184 4ZZ -0.00025 0.00000 -0.00088 -0.00003 -0.00003 185 4XY 0.00075 -0.00019 0.00038 -0.00010 -0.00012 186 4XZ -0.00081 0.00041 0.00036 0.00005 0.00008 187 4YZ -0.00038 -0.00055 0.00082 -0.00009 -0.00013 188 23 H 1S -0.00206 -0.00441 -0.00105 -0.00045 -0.00051 189 2S 0.00143 -0.00667 -0.00084 -0.00092 -0.00037 76 77 78 79 80 76 4ZZ 0.00106 77 4XY 0.00036 0.00092 78 4XZ 0.00031 0.00051 0.00128 79 4YZ -0.00018 -0.00002 0.00041 0.00090 80 8 H 1S -0.00647 -0.00961 -0.00734 0.00334 0.21431 81 2S -0.00636 -0.00876 -0.00843 0.00219 0.17065 82 9 H 1S 0.00353 0.00686 0.01291 0.00734 -0.02507 83 2S 0.00437 0.00689 0.01241 0.00649 -0.05130 84 10 C 1S 0.00218 0.00000 0.00007 0.00026 0.00795 85 2S -0.00498 0.00001 -0.00011 -0.00015 -0.02052 86 2PX -0.00064 -0.01184 -0.00060 -0.00042 0.02251 87 2PY -0.00846 -0.00041 0.00064 0.00035 -0.02887 88 2PZ 0.00092 -0.00029 -0.00063 -0.01073 -0.00289 89 3S -0.00633 0.00030 -0.00109 -0.00037 -0.02339 90 3PX -0.00076 -0.00567 -0.00056 -0.00013 0.01554 91 3PY -0.00447 0.00013 0.00065 0.00028 -0.01811 92 3PZ 0.00072 0.00026 -0.00033 -0.00533 -0.00806 93 4XX 0.00029 0.00033 0.00003 -0.00032 -0.00097 94 4YY -0.00019 -0.00003 0.00012 0.00010 0.00184 95 4ZZ 0.00014 -0.00028 -0.00007 0.00017 0.00158 96 4XY 0.00028 0.00087 0.00043 0.00004 -0.00785 97 4XZ -0.00007 -0.00043 -0.00011 -0.00036 0.00092 98 4YZ -0.00017 0.00004 0.00036 0.00064 0.00187 99 11 H 1S 0.00158 0.00785 0.00091 -0.00187 -0.02887 100 2S 0.00327 0.00762 0.00207 -0.00153 -0.03604 101 12 H 1S -0.00011 -0.00578 -0.00211 -0.00565 0.01709 102 2S 0.00060 -0.00596 -0.00299 -0.00522 0.03131 103 13 H 1S -0.00009 0.00036 0.00153 -0.00076 -0.00882 104 2S 0.00106 0.00087 0.00195 -0.00189 -0.02251 105 14 H 1S 0.00021 -0.00015 -0.00059 0.00111 0.00338 106 2S 0.00009 -0.00064 -0.00126 0.00261 0.01026 107 15 C 1S -0.00016 -0.00018 -0.00034 -0.00007 0.00218 108 2S 0.00045 0.00028 0.00069 0.00008 -0.00642 109 2PX 0.00057 0.00040 0.00051 0.00009 -0.00361 110 2PY 0.00022 0.00031 0.00025 -0.00023 -0.00212 111 2PZ 0.00029 0.00057 0.00058 -0.00013 -0.00927 112 3S 0.00068 0.00025 0.00089 0.00008 -0.00933 113 3PX -0.00039 0.00003 -0.00028 0.00000 0.00511 114 3PY 0.00003 -0.00029 -0.00019 -0.00009 0.00371 115 3PZ -0.00024 0.00027 0.00030 -0.00027 -0.01039 116 4XX -0.00016 -0.00003 -0.00003 -0.00004 0.00057 117 4YY -0.00002 -0.00002 -0.00003 -0.00001 0.00003 118 4ZZ 0.00015 0.00004 0.00003 0.00005 -0.00045 119 4XY -0.00008 0.00004 0.00001 0.00000 0.00028 120 4XZ -0.00005 -0.00002 -0.00004 -0.00001 0.00058 121 4YZ -0.00007 0.00002 -0.00001 0.00002 0.00028 122 16 H 1S -0.00071 -0.00025 -0.00033 -0.00014 0.00287 123 2S -0.00155 -0.00032 -0.00092 -0.00033 0.00714 124 17 H 1S 0.00067 0.00044 0.00052 0.00015 -0.00382 125 2S 0.00083 0.00022 0.00011 0.00045 0.00701 126 18 O 1S -0.00004 0.00024 0.00011 0.00017 -0.00020 127 2S 0.00005 -0.00059 -0.00019 -0.00017 0.00087 128 2PX -0.00021 -0.00072 -0.00023 -0.00090 -0.00092 129 2PY 0.00079 0.00027 0.00035 0.00018 -0.00318 130 2PZ -0.00165 -0.00121 -0.00095 -0.00085 0.00365 131 3S -0.00022 -0.00094 -0.00105 -0.00137 -0.00009 132 3PX -0.00019 -0.00049 -0.00035 -0.00090 -0.00235 133 3PY 0.00060 0.00011 0.00013 -0.00013 -0.00277 134 3PZ -0.00118 -0.00089 -0.00071 -0.00052 0.00253 135 4XX -0.00003 -0.00006 0.00001 0.00004 0.00074 136 4YY 0.00004 -0.00001 0.00006 0.00005 0.00002 137 4ZZ 0.00005 0.00004 0.00005 0.00007 -0.00015 138 4XY -0.00002 -0.00001 -0.00001 -0.00005 -0.00008 139 4XZ -0.00002 0.00005 -0.00001 0.00001 0.00007 140 4YZ -0.00001 -0.00006 0.00003 -0.00001 -0.00004 141 19 O 1S 0.00015 -0.00015 -0.00029 -0.00002 0.00265 142 2S -0.00025 0.00041 0.00071 -0.00012 -0.00693 143 2PX -0.00239 0.00070 0.00096 -0.00013 -0.00252 144 2PY 0.00002 -0.00011 -0.00043 -0.00033 -0.00125 145 2PZ -0.00208 0.00115 0.00066 -0.00092 -0.00617 146 3S -0.00067 0.00063 0.00143 0.00087 -0.01145 147 3PX -0.00225 0.00045 0.00020 0.00011 0.00101 148 3PY -0.00003 -0.00015 -0.00064 -0.00044 0.00103 149 3PZ -0.00203 0.00084 -0.00025 -0.00092 -0.00278 150 4XX 0.00016 0.00002 0.00021 -0.00002 -0.00091 151 4YY 0.00004 0.00007 0.00002 -0.00004 -0.00092 152 4ZZ -0.00009 -0.00003 -0.00027 -0.00005 0.00113 153 4XY 0.00010 -0.00003 -0.00007 -0.00002 -0.00002 154 4XZ -0.00001 -0.00008 -0.00006 -0.00002 0.00136 155 4YZ 0.00001 -0.00005 -0.00010 0.00003 0.00066 156 20 C 1S -0.00090 -0.00010 -0.00080 -0.00001 0.00244 157 2S 0.00063 0.00040 0.00173 0.00028 -0.00534 158 2PX 0.00546 0.00005 0.00600 0.00085 -0.01912 159 2PY 0.00142 -0.00009 0.00091 0.00031 -0.00271 160 2PZ 0.00478 -0.00001 0.00695 0.00090 -0.02192 161 3S 0.00271 0.00039 0.00120 -0.00146 -0.00921 162 3PX 0.00364 0.00075 0.00547 0.00163 -0.01936 163 3PY 0.00076 0.00047 0.00194 0.00107 -0.00550 164 3PZ 0.00350 0.00019 0.00418 -0.00018 -0.01791 165 4XX 0.00029 -0.00009 0.00013 0.00011 -0.00026 166 4YY -0.00012 0.00002 -0.00005 -0.00004 0.00007 167 4ZZ -0.00014 0.00000 -0.00012 -0.00008 0.00054 168 4XY 0.00003 0.00003 0.00005 -0.00005 -0.00039 169 4XZ 0.00023 -0.00006 0.00000 -0.00004 -0.00001 170 4YZ 0.00001 0.00000 0.00009 -0.00005 -0.00070 171 21 H 1S -0.00093 0.00017 -0.00145 -0.00019 0.00528 172 2S -0.00171 -0.00008 -0.00231 -0.00071 0.00745 173 22 C 1S 0.00015 -0.00010 -0.00016 -0.00021 -0.00033 174 2S -0.00013 -0.00001 0.00013 -0.00011 0.00049 175 2PX 0.00055 -0.00051 0.00111 0.00047 0.00531 176 2PY -0.00130 0.00052 -0.00047 -0.00036 -0.00054 177 2PZ 0.00068 -0.00031 0.00096 0.00016 0.00392 178 3S -0.00068 -0.00005 0.00172 0.00187 0.00629 179 3PX -0.00002 -0.00098 -0.00035 -0.00063 0.01089 180 3PY -0.00072 0.00058 0.00062 0.00080 -0.00529 181 3PZ 0.00002 -0.00032 0.00074 0.00095 0.00524 182 4XX 0.00004 0.00006 -0.00007 0.00001 0.00014 183 4YY 0.00000 0.00001 0.00007 -0.00002 -0.00034 184 4ZZ -0.00007 -0.00003 -0.00009 0.00002 0.00035 185 4XY 0.00028 -0.00001 0.00030 0.00007 -0.00095 186 4XZ -0.00009 0.00004 -0.00009 0.00006 0.00055 187 4YZ 0.00024 0.00000 0.00033 0.00008 -0.00098 188 23 H 1S 0.00060 -0.00016 0.00061 0.00023 -0.00278 189 2S 0.00075 0.00001 0.00125 0.00066 -0.00790 81 82 83 84 85 81 2S 0.16973 82 9 H 1S -0.05272 0.21401 83 2S -0.06032 0.17408 0.16112 84 10 C 1S 0.00877 0.00824 0.00990 2.05103 85 2S -0.01910 -0.01972 -0.02047 -0.05344 0.30657 86 2PX 0.04435 -0.01897 -0.03668 0.00097 -0.00067 87 2PY -0.05318 -0.02709 -0.05280 0.00124 0.00049 88 2PZ -0.00165 -0.01641 -0.02342 -0.00245 0.00006 89 3S -0.00919 -0.03095 -0.02880 -0.18686 0.28118 90 3PX 0.02372 -0.00986 -0.01930 0.00302 -0.00502 91 3PY -0.02508 -0.01164 -0.01969 -0.00048 -0.00275 92 3PZ -0.00409 -0.01297 -0.01250 -0.00203 0.01039 93 4XX -0.00069 0.00040 0.00189 -0.01778 -0.00010 94 4YY -0.00150 0.00268 -0.00044 -0.01537 -0.00534 95 4ZZ 0.00327 -0.00011 0.00060 -0.01624 -0.00354 96 4XY -0.00762 0.00577 0.00596 -0.00041 0.00076 97 4XZ 0.00207 -0.00212 -0.00299 -0.00043 0.00098 98 4YZ 0.00153 0.00565 0.00522 0.00139 -0.00261 99 11 H 1S -0.03604 0.01707 0.03129 -0.05220 0.10085 100 2S -0.04796 0.03327 0.04345 -0.00452 0.01854 101 12 H 1S 0.03328 -0.03223 -0.03678 -0.05193 0.10012 102 2S 0.04347 -0.03678 -0.04005 -0.00708 0.02107 103 13 H 1S -0.02194 -0.00046 -0.00035 -0.00079 0.00112 104 2S -0.03844 -0.00399 -0.00265 -0.00011 -0.00107 105 14 H 1S 0.00713 -0.00048 0.00041 -0.00687 0.01513 106 2S 0.01758 0.00122 0.00206 -0.00863 0.02059 107 15 C 1S 0.00277 -0.00126 -0.00174 -0.00081 0.00136 108 2S -0.00712 0.00368 0.00565 0.00178 -0.00414 109 2PX -0.00870 0.00234 0.00424 0.00162 -0.00370 110 2PY -0.00625 0.00001 -0.00064 0.00015 -0.00016 111 2PZ -0.00231 0.00345 0.00351 0.00324 -0.00474 112 3S -0.01088 0.00383 0.00623 0.00373 -0.00426 113 3PX 0.00296 -0.00402 -0.00355 -0.00056 0.00216 114 3PY 0.00522 -0.00228 -0.00305 0.00121 -0.00177 115 3PZ 0.00052 0.00162 0.00024 0.00243 -0.00313 116 4XX 0.00159 -0.00048 -0.00069 -0.00035 0.00008 117 4YY 0.00075 -0.00020 -0.00002 -0.00006 0.00021 118 4ZZ -0.00227 0.00036 0.00038 0.00018 -0.00017 119 4XY 0.00144 -0.00018 0.00023 -0.00016 0.00063 120 4XZ 0.00143 -0.00032 -0.00019 -0.00009 0.00012 121 4YZ 0.00336 -0.00007 0.00058 -0.00032 0.00076 122 16 H 1S 0.00815 -0.00222 -0.00368 -0.00133 0.00171 123 2S 0.01718 -0.00707 -0.01036 -0.00256 0.00442 124 17 H 1S -0.00700 0.00328 0.00479 0.00263 -0.00400 125 2S -0.00719 0.00122 0.00335 -0.00087 0.00100 126 18 O 1S -0.00153 0.00064 0.00132 -0.00097 0.00159 127 2S 0.00355 -0.00077 -0.00118 0.00296 -0.00407 128 2PX -0.00877 -0.00188 -0.01402 0.00522 -0.01657 129 2PY 0.00633 0.00337 0.00440 -0.00080 -0.00168 130 2PZ -0.00951 -0.00646 -0.01756 0.00474 -0.01430 131 3S 0.00772 -0.00689 -0.01339 0.00116 -0.00631 132 3PX -0.00929 -0.00273 -0.01330 0.00237 -0.00986 133 3PY 0.00559 0.00179 0.00170 -0.00025 -0.00306 134 3PZ -0.00673 -0.00460 -0.01328 0.00260 -0.00812 135 4XX 0.00060 -0.00008 0.00032 0.00037 -0.00078 136 4YY 0.00007 0.00042 0.00060 0.00027 -0.00068 137 4ZZ -0.00060 0.00038 0.00057 -0.00009 0.00068 138 4XY -0.00024 -0.00020 -0.00065 0.00016 -0.00072 139 4XZ -0.00017 -0.00003 0.00008 -0.00039 0.00067 140 4YZ -0.00068 0.00003 0.00001 0.00036 -0.00080 141 19 O 1S -0.00420 -0.00208 -0.00291 0.00050 -0.00095 142 2S 0.00485 0.00338 0.00508 -0.00051 0.00129 143 2PX 0.03468 0.00268 0.00878 -0.00402 0.00756 144 2PY 0.03476 -0.00076 0.00153 -0.00083 0.00185 145 2PZ 0.06720 -0.00018 0.01089 -0.00484 0.00965 146 3S 0.01369 0.01620 0.01624 -0.00476 0.00890 147 3PX 0.03138 0.00111 0.00289 -0.00426 0.00890 148 3PY 0.02366 -0.00472 -0.00330 0.00002 0.00098 149 3PZ 0.05005 -0.00421 0.00124 -0.00460 0.00787 150 4XX -0.00058 0.00050 0.00164 0.00047 -0.00037 151 4YY -0.00287 -0.00006 -0.00002 0.00027 -0.00032 152 4ZZ 0.00098 -0.00160 -0.00229 0.00023 0.00011 153 4XY -0.00099 -0.00023 -0.00052 0.00013 -0.00025 154 4XZ 0.00108 -0.00073 -0.00056 0.00004 -0.00003 155 4YZ -0.00229 -0.00028 -0.00112 0.00013 -0.00003 156 20 C 1S 0.00265 -0.00311 -0.00278 -0.00163 0.00392 157 2S -0.00611 0.00858 0.01116 0.00284 -0.00516 158 2PX -0.01968 0.02861 0.05416 0.00761 -0.01591 159 2PY -0.00519 0.00460 0.00819 -0.00024 -0.00164 160 2PZ -0.04720 0.02872 0.05645 0.00723 -0.01447 161 3S -0.01810 0.00058 0.00656 0.00802 -0.02611 162 3PX -0.02281 0.03476 0.05279 0.00444 -0.00682 163 3PY -0.00424 0.01503 0.02261 0.00038 0.00282 164 3PZ -0.03308 0.01563 0.03269 0.00571 -0.01612 165 4XX -0.00473 0.00072 0.00060 0.00002 0.00012 166 4YY 0.00179 -0.00016 -0.00023 -0.00009 0.00009 167 4ZZ 0.00263 -0.00139 -0.00127 -0.00049 0.00097 168 4XY -0.00036 0.00009 -0.00026 -0.00019 0.00058 169 4XZ -0.00092 -0.00068 -0.00038 0.00008 0.00005 170 4YZ -0.00069 0.00021 0.00027 -0.00012 0.00081 171 21 H 1S 0.01840 -0.00567 -0.01140 -0.00121 0.00054 172 2S 0.02165 -0.01361 -0.02180 -0.00249 0.00139 173 22 C 1S -0.00255 -0.00112 -0.00330 -0.00166 0.00185 174 2S 0.00508 0.00057 0.00323 0.00244 -0.00649 175 2PX 0.00055 0.00434 0.01805 0.00587 -0.01460 176 2PY 0.00828 -0.00213 -0.00696 -0.00086 0.00282 177 2PZ 0.00385 0.00274 0.01132 0.00610 -0.01914 178 3S 0.01511 0.01573 0.02842 0.00490 0.00004 179 3PX 0.00991 -0.00494 -0.00009 0.00519 -0.01675 180 3PY 0.00195 0.00758 0.00562 -0.00185 0.01205 181 3PZ 0.00595 0.00472 0.01314 0.00683 -0.00829 182 4XX 0.00088 -0.00011 -0.00025 -0.00059 0.00046 183 4YY -0.00083 0.00037 0.00041 0.00007 -0.00044 184 4ZZ 0.00002 -0.00051 -0.00090 -0.00069 0.00057 185 4XY -0.00128 0.00145 0.00262 0.00029 -0.00033 186 4XZ 0.00062 -0.00055 -0.00039 -0.00065 0.00111 187 4YZ -0.00229 0.00144 0.00300 0.00017 -0.00026 188 23 H 1S -0.00868 0.00331 0.00624 0.00022 0.00145 189 2S -0.01529 0.00704 0.00932 -0.00026 0.00686 86 87 88 89 90 86 2PX 0.40827 87 2PY 0.00484 0.38422 88 2PZ 0.00260 -0.00452 0.38879 89 3S 0.00285 0.00539 -0.02252 0.29976 90 3PX 0.18885 0.00461 0.00019 -0.00244 0.08951 91 3PY -0.00020 0.17199 -0.01100 0.00436 0.00267 92 3PZ -0.00761 -0.00751 0.17909 -0.00263 -0.00664 93 4XX -0.01103 -0.01050 0.01141 -0.00010 -0.00511 94 4YY 0.00003 0.01545 -0.00083 -0.00537 0.00015 95 4ZZ 0.01017 -0.00874 -0.00587 -0.00070 0.00464 96 4XY -0.01498 0.00013 -0.00050 0.00101 -0.00710 97 4XZ 0.01465 0.00049 0.01180 0.00188 0.00668 98 4YZ -0.00009 0.00033 -0.01237 -0.00258 0.00015 99 11 H 1S -0.24298 -0.09007 0.06735 0.08408 -0.11431 100 2S -0.21222 -0.07566 0.05647 -0.00289 -0.09568 101 12 H 1S 0.17748 -0.08178 0.17890 0.08949 0.07947 102 2S 0.16324 -0.06843 0.16101 0.01721 0.07432 103 13 H 1S -0.00021 0.00117 -0.00254 0.00319 -0.00141 104 2S -0.00400 0.00090 0.00656 -0.00159 -0.00407 105 14 H 1S 0.00999 -0.01081 -0.03280 0.04074 0.00350 106 2S 0.02462 -0.01639 -0.06471 0.04800 0.01053 107 15 C 1S -0.00375 -0.00011 0.00056 0.00315 -0.00157 108 2S 0.01049 -0.00054 -0.00091 -0.00342 0.00384 109 2PX 0.00645 -0.00193 -0.00245 0.00034 0.00201 110 2PY -0.00277 0.00019 0.00371 -0.00627 -0.00182 111 2PZ 0.02062 0.00509 -0.00502 -0.01897 0.01108 112 3S 0.01299 0.00120 -0.00311 -0.00244 0.00529 113 3PX -0.00849 0.00455 -0.00157 0.00458 -0.00346 114 3PY 0.00456 0.00083 0.00195 -0.00325 -0.00046 115 3PZ 0.02043 0.00618 -0.00641 -0.00727 0.01115 116 4XX -0.00052 0.00042 0.00005 0.00115 -0.00001 117 4YY -0.00021 0.00024 -0.00017 -0.00038 -0.00001 118 4ZZ 0.00029 -0.00042 -0.00017 -0.00062 -0.00020 119 4XY -0.00013 -0.00017 -0.00025 0.00107 -0.00020 120 4XZ -0.00065 0.00003 -0.00006 -0.00065 -0.00006 121 4YZ -0.00026 -0.00023 -0.00053 0.00180 -0.00112 122 16 H 1S -0.00372 0.00120 0.00096 0.00415 -0.00077 123 2S -0.00855 0.00594 -0.00209 0.00768 -0.00137 124 17 H 1S 0.00818 -0.00124 -0.00093 -0.01226 0.00315 125 2S -0.01236 -0.00325 0.00552 -0.00783 -0.00794 126 18 O 1S -0.00535 -0.00166 -0.00225 0.01101 -0.00319 127 2S 0.01248 0.00437 0.00251 -0.02540 0.00690 128 2PX 0.02008 0.00700 0.00937 -0.01734 0.01446 129 2PY -0.00514 -0.00554 0.00174 0.02974 -0.01734 130 2PZ 0.02821 0.01084 -0.00316 -0.02440 0.03552 131 3S 0.02767 0.00661 0.02082 -0.03646 0.01578 132 3PX 0.01325 0.00555 0.00815 -0.01094 0.01123 133 3PY 0.00113 -0.00427 0.00708 0.01719 -0.00955 134 3PZ 0.01849 0.00752 -0.00699 -0.01675 0.02404 135 4XX 0.00055 0.00045 0.00006 -0.00053 0.00054 136 4YY 0.00065 0.00006 -0.00031 0.00119 -0.00055 137 4ZZ -0.00160 -0.00026 -0.00159 0.00008 -0.00061 138 4XY 0.00057 0.00050 0.00086 -0.00054 0.00021 139 4XZ -0.00212 -0.00041 -0.00058 0.00107 -0.00100 140 4YZ 0.00163 0.00053 -0.00018 -0.00148 0.00170 141 19 O 1S -0.00021 -0.00021 0.00099 -0.00332 -0.00045 142 2S -0.00071 0.00128 0.00010 0.01034 0.00001 143 2PX 0.00459 -0.00150 -0.00984 0.02832 0.00429 144 2PY -0.00437 0.00437 0.00089 -0.00053 -0.01129 145 2PZ -0.00321 0.00206 -0.00684 0.01536 -0.01288 146 3S 0.00466 -0.00259 -0.01722 0.01658 0.00328 147 3PX 0.00503 -0.00062 -0.01337 0.02593 0.00336 148 3PY -0.00516 0.00466 0.00306 -0.00019 -0.00922 149 3PZ -0.00274 0.00307 -0.00531 0.01565 -0.00803 150 4XX -0.00112 0.00001 0.00115 -0.00108 -0.00082 151 4YY -0.00009 0.00005 0.00088 0.00010 0.00026 152 4ZZ -0.00004 0.00034 0.00014 0.00049 0.00008 153 4XY -0.00019 -0.00006 0.00049 -0.00072 -0.00023 154 4XZ -0.00029 -0.00008 0.00005 -0.00040 -0.00022 155 4YZ -0.00007 -0.00021 -0.00006 -0.00008 0.00051 156 20 C 1S 0.00048 0.00148 -0.00540 0.00604 0.00258 157 2S -0.00013 -0.00171 0.00694 -0.01058 -0.00155 158 2PX -0.00893 -0.01078 0.02398 -0.04481 -0.01674 159 2PY -0.00325 -0.00474 -0.00201 0.01353 -0.00261 160 2PZ -0.00565 -0.00873 0.01934 -0.03680 -0.00560 161 3S -0.00696 -0.00617 0.05483 -0.05199 -0.00689 162 3PX -0.01385 -0.01447 0.00769 -0.02566 -0.01262 163 3PY -0.00971 -0.00609 -0.01262 0.00854 -0.00651 164 3PZ -0.00704 -0.00188 0.02835 -0.03313 -0.00748 165 4XX 0.00015 -0.00063 -0.00043 -0.00071 0.00062 166 4YY 0.00035 0.00079 0.00067 0.00020 -0.00016 167 4ZZ -0.00041 0.00041 -0.00128 0.00187 -0.00025 168 4XY -0.00076 0.00008 -0.00081 -0.00001 -0.00075 169 4XZ -0.00071 -0.00015 -0.00032 -0.00192 -0.00081 170 4YZ -0.00033 -0.00029 -0.00123 -0.00002 0.00038 171 21 H 1S 0.00086 0.00170 -0.00048 0.01369 -0.00206 172 2S 0.00696 0.00922 0.00110 0.01978 0.00143 173 22 C 1S -0.00288 0.00055 -0.00238 0.00334 -0.00584 174 2S 0.00760 0.00140 0.01265 -0.00887 0.00585 175 2PX 0.01481 -0.00244 0.02122 -0.01018 0.01367 176 2PY -0.00314 0.00404 0.00085 -0.00583 -0.00731 177 2PZ 0.01324 0.00217 0.02402 -0.00611 -0.00551 178 3S 0.00757 -0.01120 -0.01939 0.00947 0.00583 179 3PX 0.02350 -0.00141 0.03712 -0.00937 0.01285 180 3PY -0.00654 -0.00014 -0.02656 0.01675 -0.00519 181 3PZ 0.01181 -0.00045 0.00351 0.00286 0.00183 182 4XX -0.00114 -0.00007 0.00039 0.00242 -0.00189 183 4YY 0.00011 0.00061 0.00112 -0.00194 0.00060 184 4ZZ -0.00023 0.00037 -0.00266 0.00085 0.00066 185 4XY -0.00022 -0.00063 0.00040 -0.00243 -0.00083 186 4XZ -0.00115 -0.00017 -0.00260 0.00158 -0.00032 187 4YZ -0.00068 -0.00044 0.00082 -0.00103 -0.00011 188 23 H 1S -0.00050 -0.00211 -0.00312 -0.00308 0.00941 189 2S -0.00350 0.00046 -0.01545 0.00278 0.00611 91 92 93 94 95 91 3PY 0.08396 92 3PZ -0.00962 0.09196 93 4XX -0.00453 0.00526 0.00118 94 4YY 0.00608 -0.00101 -0.00036 0.00124 95 4ZZ -0.00345 -0.00209 -0.00016 -0.00034 0.00106 96 4XY 0.00021 0.00018 0.00038 -0.00003 -0.00036 97 4XZ -0.00037 0.00520 -0.00022 -0.00004 0.00031 98 4YZ 0.00089 -0.00596 -0.00041 0.00023 0.00018 99 11 H 1S -0.04007 0.03894 0.01171 -0.00521 -0.00646 100 2S -0.02896 0.02330 0.01089 -0.00318 -0.00635 101 12 H 1S -0.04323 0.08450 0.00247 -0.00561 0.00353 102 2S -0.03592 0.07348 0.00145 -0.00420 0.00437 103 13 H 1S -0.00077 -0.00106 0.00043 -0.00012 0.00021 104 2S -0.00134 0.00477 0.00114 -0.00042 0.00009 105 14 H 1S -0.01164 -0.02868 -0.00124 0.00002 -0.00009 106 2S -0.01453 -0.04379 -0.00279 -0.00024 0.00105 107 15 C 1S -0.00072 -0.00124 -0.00008 -0.00001 -0.00016 108 2S 0.00122 0.00027 -0.00016 -0.00024 0.00045 109 2PX -0.00102 0.00142 0.00005 -0.00025 0.00057 110 2PY -0.00065 0.00033 0.00016 -0.00010 -0.00022 111 2PZ 0.00570 0.00129 -0.00021 0.00022 0.00029 112 3S 0.00125 -0.00008 -0.00046 -0.00022 0.00068 113 3PX 0.00255 -0.00193 0.00024 0.00005 -0.00039 114 3PY -0.00032 0.00205 -0.00010 0.00005 -0.00003 115 3PZ 0.00627 -0.00754 -0.00035 0.00021 -0.00024 116 4XX 0.00058 -0.00164 0.00007 -0.00002 -0.00016 117 4YY 0.00027 -0.00041 -0.00002 0.00003 -0.00002 118 4ZZ -0.00080 0.00195 -0.00004 0.00001 0.00015 119 4XY -0.00084 0.00076 -0.00008 -0.00004 0.00008 120 4XZ 0.00032 -0.00051 0.00003 -0.00001 -0.00005 121 4YZ -0.00109 0.00181 -0.00007 -0.00004 0.00007 122 16 H 1S 0.00203 -0.00605 0.00015 0.00002 -0.00071 123 2S 0.00577 -0.01264 0.00038 0.00024 -0.00155 124 17 H 1S -0.00010 0.00732 0.00000 -0.00008 0.00067 125 2S -0.00467 0.01734 0.00030 -0.00003 0.00083 126 18 O 1S -0.00238 0.00040 0.00000 -0.00008 0.00015 127 2S 0.00382 0.00085 0.00006 0.00025 -0.00026 128 2PX 0.01949 -0.03062 0.00174 0.00011 -0.00240 129 2PY -0.00824 0.01333 0.00042 -0.00044 -0.00002 130 2PZ 0.03440 -0.05850 0.00088 0.00066 -0.00208 131 3S 0.00653 0.00428 0.00011 0.00069 -0.00067 132 3PX 0.01423 -0.02323 0.00141 0.00042 -0.00225 133 3PY -0.00577 0.01113 0.00034 -0.00030 0.00003 134 3PZ 0.02349 -0.04383 0.00078 0.00072 -0.00203 135 4XX 0.00070 -0.00059 -0.00006 -0.00009 0.00016 136 4YY -0.00030 0.00060 -0.00003 0.00000 0.00004 137 4ZZ -0.00056 -0.00012 0.00005 0.00005 -0.00009 138 4XY 0.00084 -0.00072 0.00009 0.00000 -0.00010 139 4XZ 0.00006 -0.00054 0.00002 -0.00004 -0.00001 140 4YZ 0.00150 -0.00231 0.00001 -0.00002 -0.00001 141 19 O 1S -0.00081 0.00172 0.00008 -0.00002 -0.00004 142 2S 0.00290 -0.00396 -0.00027 -0.00008 0.00005 143 2PX -0.00548 -0.00541 -0.00036 -0.00094 -0.00021 144 2PY 0.00286 0.00824 0.00012 0.00039 -0.00079 145 2PZ -0.00573 0.00175 -0.00001 -0.00072 -0.00165 146 3S 0.00199 -0.01490 -0.00070 0.00013 -0.00022 147 3PX -0.00408 -0.00689 -0.00060 -0.00057 -0.00019 148 3PY 0.00204 0.00754 0.00009 0.00034 -0.00060 149 3PZ -0.00285 0.00045 -0.00012 -0.00043 -0.00118 150 4XX -0.00012 0.00069 0.00007 -0.00005 -0.00002 151 4YY 0.00002 0.00025 0.00003 -0.00004 0.00004 152 4ZZ 0.00027 0.00035 -0.00004 0.00000 0.00005 153 4XY 0.00018 0.00030 0.00001 0.00002 0.00002 154 4XZ -0.00028 0.00015 0.00001 0.00001 -0.00002 155 4YZ 0.00011 -0.00033 0.00000 0.00006 0.00001 156 20 C 1S -0.00138 -0.00199 -0.00022 0.00000 0.00015 157 2S 0.00209 0.00235 0.00045 -0.00001 -0.00013 158 2PX -0.00889 0.02024 0.00135 -0.00089 0.00055 159 2PY -0.00201 -0.00120 -0.00025 -0.00114 0.00130 160 2PZ -0.01048 0.01454 0.00121 -0.00078 0.00068 161 3S -0.00400 0.02700 0.00190 0.00052 -0.00067 162 3PX -0.00947 0.00772 0.00126 -0.00072 -0.00002 163 3PY -0.00032 -0.00281 0.00021 -0.00112 0.00072 164 3PZ -0.00450 0.01805 0.00144 -0.00035 0.00002 165 4XX -0.00059 -0.00042 0.00000 0.00007 0.00004 166 4YY 0.00068 0.00073 0.00000 -0.00001 0.00000 167 4ZZ -0.00001 -0.00088 -0.00003 -0.00003 -0.00007 168 4XY -0.00019 -0.00038 0.00010 0.00012 -0.00028 169 4XZ -0.00041 0.00036 0.00005 0.00008 -0.00009 170 4YZ -0.00055 -0.00082 0.00008 0.00013 -0.00024 171 21 H 1S 0.00441 -0.00105 -0.00045 -0.00051 0.00060 172 2S 0.00667 -0.00084 -0.00092 -0.00037 0.00075 173 22 C 1S 0.00264 -0.00412 -0.00046 -0.00003 -0.00090 174 2S -0.00095 0.00855 0.00059 -0.00036 0.00063 175 2PX 0.00637 0.00667 -0.00160 -0.00260 0.00545 176 2PY 0.00528 0.00236 -0.00001 0.00098 -0.00142 177 2PZ 0.00775 0.01772 -0.00171 -0.00268 0.00478 178 3S -0.00071 -0.00381 -0.00020 -0.00232 0.00271 179 3PX 0.00419 0.01576 -0.00069 -0.00185 0.00364 180 3PY 0.00200 -0.01227 -0.00026 0.00005 -0.00076 181 3PZ 0.00396 0.00423 -0.00158 -0.00194 0.00350 182 4XX -0.00121 0.00315 -0.00016 -0.00008 0.00029 183 4YY 0.00044 -0.00011 0.00005 0.00012 -0.00012 184 4ZZ 0.00105 -0.00342 0.00003 0.00002 -0.00014 185 4XY -0.00057 0.00082 0.00009 -0.00006 -0.00003 186 4XZ -0.00008 -0.00051 -0.00018 -0.00005 0.00023 187 4YZ -0.00085 0.00081 0.00013 -0.00004 -0.00001 188 23 H 1S -0.00409 -0.00720 0.00106 0.00039 -0.00093 189 2S -0.00228 -0.01610 0.00076 0.00075 -0.00171 96 97 98 99 100 96 4XY 0.00092 97 4XZ -0.00051 0.00128 98 4YZ -0.00002 -0.00041 0.00090 99 11 H 1S 0.00960 -0.00735 -0.00335 0.21431 100 2S 0.00876 -0.00845 -0.00219 0.17066 0.16974 101 12 H 1S -0.00685 0.01291 -0.00734 -0.02506 -0.05273 102 2S -0.00688 0.01242 -0.00648 -0.05130 -0.06033 103 13 H 1S 0.00015 -0.00059 -0.00111 0.00338 0.00713 104 2S 0.00064 -0.00126 -0.00261 0.01026 0.01758 105 14 H 1S -0.00036 0.00153 0.00076 -0.00882 -0.02194 106 2S -0.00086 0.00195 0.00189 -0.02251 -0.03844 107 15 C 1S 0.00018 -0.00034 0.00007 0.00218 0.00277 108 2S -0.00028 0.00069 -0.00007 -0.00642 -0.00711 109 2PX -0.00040 0.00051 -0.00009 -0.00361 -0.00868 110 2PY 0.00031 -0.00025 -0.00023 0.00212 0.00623 111 2PZ -0.00057 0.00058 0.00013 -0.00928 -0.00231 112 3S -0.00025 0.00090 -0.00008 -0.00934 -0.01088 113 3PX -0.00003 -0.00028 0.00000 0.00512 0.00298 114 3PY -0.00029 0.00019 -0.00009 -0.00371 -0.00522 115 3PZ -0.00027 0.00030 0.00027 -0.01039 0.00051 116 4XX 0.00003 -0.00003 0.00004 0.00057 0.00159 117 4YY 0.00002 -0.00003 0.00001 0.00003 0.00075 118 4ZZ -0.00004 0.00003 -0.00005 -0.00045 -0.00227 119 4XY 0.00004 -0.00001 0.00000 -0.00028 -0.00144 120 4XZ 0.00002 -0.00004 0.00001 0.00058 0.00143 121 4YZ 0.00002 0.00001 0.00002 -0.00027 -0.00335 122 16 H 1S 0.00025 -0.00033 0.00014 0.00287 0.00815 123 2S 0.00032 -0.00092 0.00033 0.00715 0.01718 124 17 H 1S -0.00044 0.00052 -0.00015 -0.00382 -0.00699 125 2S -0.00022 0.00011 -0.00045 0.00702 -0.00718 126 18 O 1S 0.00015 -0.00029 0.00002 0.00265 -0.00420 127 2S -0.00040 0.00071 0.00012 -0.00692 0.00484 128 2PX -0.00070 0.00096 0.00013 -0.00252 0.03468 129 2PY -0.00011 0.00043 -0.00033 0.00125 -0.03472 130 2PZ -0.00115 0.00066 0.00092 -0.00617 0.06717 131 3S -0.00063 0.00143 -0.00087 -0.01143 0.01368 132 3PX -0.00044 0.00019 -0.00011 0.00101 0.03138 133 3PY -0.00015 0.00064 -0.00044 -0.00103 -0.02363 134 3PZ -0.00083 -0.00025 0.00092 -0.00278 0.05003 135 4XX -0.00002 0.00021 0.00002 -0.00091 -0.00058 136 4YY -0.00007 0.00002 0.00004 -0.00092 -0.00286 137 4ZZ 0.00003 -0.00027 0.00005 0.00113 0.00098 138 4XY -0.00003 0.00007 -0.00003 0.00002 0.00099 139 4XZ 0.00008 -0.00006 0.00002 0.00135 0.00108 140 4YZ -0.00005 0.00010 0.00003 -0.00066 0.00229 141 19 O 1S -0.00024 0.00011 -0.00017 -0.00020 -0.00153 142 2S 0.00059 -0.00019 0.00017 0.00087 0.00355 143 2PX 0.00072 -0.00023 0.00090 -0.00091 -0.00876 144 2PY 0.00027 -0.00035 0.00018 0.00318 -0.00632 145 2PZ 0.00122 -0.00095 0.00084 0.00365 -0.00951 146 3S 0.00094 -0.00105 0.00137 -0.00009 0.00772 147 3PX 0.00049 -0.00035 0.00090 -0.00234 -0.00928 148 3PY 0.00011 -0.00013 -0.00013 0.00277 -0.00558 149 3PZ 0.00089 -0.00071 0.00052 0.00253 -0.00673 150 4XX 0.00006 0.00001 -0.00004 0.00074 0.00060 151 4YY 0.00001 0.00006 -0.00005 0.00002 0.00007 152 4ZZ -0.00004 0.00005 -0.00007 -0.00015 -0.00060 153 4XY -0.00001 0.00001 -0.00005 0.00008 0.00024 154 4XZ -0.00005 -0.00001 -0.00001 0.00007 -0.00017 155 4YZ -0.00006 -0.00003 -0.00001 0.00004 0.00068 156 20 C 1S 0.00010 -0.00016 0.00021 -0.00033 -0.00255 157 2S 0.00001 0.00013 0.00011 0.00049 0.00507 158 2PX 0.00051 0.00111 -0.00047 0.00531 0.00057 159 2PY 0.00052 0.00047 -0.00036 0.00054 -0.00827 160 2PZ 0.00031 0.00095 -0.00016 0.00392 0.00386 161 3S 0.00005 0.00172 -0.00187 0.00629 0.01510 162 3PX 0.00098 -0.00035 0.00063 0.01090 0.00992 163 3PY 0.00058 -0.00062 0.00080 0.00529 -0.00194 164 3PZ 0.00032 0.00074 -0.00095 0.00524 0.00595 165 4XX -0.00006 -0.00007 -0.00001 0.00014 0.00088 166 4YY -0.00001 0.00007 0.00002 -0.00034 -0.00083 167 4ZZ 0.00003 -0.00009 -0.00002 0.00035 0.00003 168 4XY -0.00001 -0.00030 0.00007 0.00095 0.00128 169 4XZ -0.00004 -0.00009 -0.00006 0.00055 0.00062 170 4YZ 0.00000 -0.00033 0.00008 0.00098 0.00229 171 21 H 1S 0.00016 0.00061 -0.00023 -0.00278 -0.00868 172 2S -0.00001 0.00125 -0.00065 -0.00790 -0.01529 173 22 C 1S 0.00010 -0.00080 0.00001 0.00244 0.00265 174 2S -0.00040 0.00173 -0.00028 -0.00534 -0.00610 175 2PX -0.00005 0.00600 -0.00084 -0.01910 -0.01966 176 2PY -0.00009 -0.00091 0.00031 0.00271 0.00517 177 2PZ 0.00001 0.00695 -0.00090 -0.02191 -0.04717 178 3S -0.00039 0.00120 0.00147 -0.00922 -0.01810 179 3PX -0.00075 0.00547 -0.00163 -0.01934 -0.02279 180 3PY 0.00047 -0.00194 0.00107 0.00549 0.00423 181 3PZ -0.00018 0.00418 0.00019 -0.01790 -0.03307 182 4XX 0.00009 0.00013 -0.00011 -0.00026 -0.00472 183 4YY -0.00002 -0.00005 0.00004 0.00007 0.00179 184 4ZZ 0.00000 -0.00012 0.00008 0.00054 0.00263 185 4XY 0.00003 -0.00005 -0.00005 0.00039 0.00036 186 4XZ 0.00006 0.00000 0.00004 -0.00001 -0.00092 187 4YZ 0.00000 -0.00009 -0.00005 0.00070 0.00069 188 23 H 1S -0.00017 -0.00145 0.00019 0.00528 0.01839 189 2S 0.00008 -0.00231 0.00071 0.00745 0.02164 101 102 103 104 105 101 12 H 1S 0.21401 102 2S 0.17408 0.16113 103 13 H 1S -0.00048 0.00040 0.21682 104 2S 0.00121 0.00205 0.17849 0.17042 105 14 H 1S -0.00046 -0.00035 -0.02224 -0.02621 0.21682 106 2S -0.00398 -0.00264 -0.02621 -0.03351 0.17849 107 15 C 1S -0.00126 -0.00175 0.00004 -0.00022 0.00004 108 2S 0.00369 0.00565 0.00037 0.00171 0.00037 109 2PX 0.00235 0.00425 -0.00001 0.00242 -0.00001 110 2PY -0.00001 0.00064 0.00032 0.00175 -0.00032 111 2PZ 0.00346 0.00352 0.00137 0.00097 0.00137 112 3S 0.00384 0.00624 -0.00012 0.00158 -0.00012 113 3PX -0.00402 -0.00355 -0.00160 -0.00108 -0.00160 114 3PY 0.00229 0.00305 -0.00012 0.00132 0.00012 115 3PZ 0.00162 0.00025 0.00007 -0.00066 0.00007 116 4XX -0.00048 -0.00070 -0.00018 -0.00047 -0.00018 117 4YY -0.00020 -0.00002 -0.00003 0.00007 -0.00003 118 4ZZ 0.00036 0.00039 0.00037 0.00052 0.00037 119 4XY 0.00018 -0.00023 -0.00020 -0.00055 0.00020 120 4XZ -0.00032 -0.00019 -0.00001 -0.00006 -0.00001 121 4YZ 0.00007 -0.00058 -0.00022 -0.00023 0.00022 122 16 H 1S -0.00222 -0.00369 -0.00109 -0.00269 -0.00109 123 2S -0.00708 -0.01038 -0.00264 -0.00526 -0.00264 124 17 H 1S 0.00328 0.00480 0.00144 0.00213 0.00144 125 2S 0.00122 0.00336 0.00222 0.00311 0.00222 126 18 O 1S -0.00208 -0.00291 -0.00015 -0.00104 0.00024 127 2S 0.00337 0.00507 0.00015 0.00263 0.00002 128 2PX 0.00266 0.00875 -0.00083 0.00145 -0.00441 129 2PY 0.00076 -0.00154 0.00005 0.00520 -0.00049 130 2PZ -0.00019 0.01086 -0.00272 -0.00705 -0.00586 131 3S 0.01618 0.01622 0.00296 0.00655 -0.00454 132 3PX 0.00110 0.00286 0.00003 0.00194 -0.00541 133 3PY 0.00472 0.00330 0.00046 0.00418 -0.00130 134 3PZ -0.00422 0.00122 -0.00220 -0.00521 -0.00405 135 4XX 0.00050 0.00164 -0.00008 -0.00026 0.00036 136 4YY -0.00006 -0.00002 -0.00016 0.00006 -0.00004 137 4ZZ -0.00160 -0.00229 0.00005 0.00021 -0.00013 138 4XY 0.00023 0.00052 0.00012 0.00024 -0.00021 139 4XZ -0.00073 -0.00056 -0.00005 -0.00016 0.00015 140 4YZ 0.00028 0.00112 0.00001 -0.00006 0.00002 141 19 O 1S 0.00064 0.00132 0.00024 0.00191 -0.00015 142 2S -0.00077 -0.00118 0.00002 -0.00376 0.00015 143 2PX -0.00189 -0.01403 -0.00441 -0.01271 -0.00084 144 2PY -0.00337 -0.00440 0.00049 0.00301 -0.00005 145 2PZ -0.00646 -0.01755 -0.00586 -0.00492 -0.00272 146 3S -0.00691 -0.01341 -0.00454 -0.01267 0.00296 147 3PX -0.00274 -0.01331 -0.00541 -0.01234 0.00003 148 3PY -0.00179 -0.00170 0.00130 0.00351 -0.00046 149 3PZ -0.00460 -0.01327 -0.00405 -0.00432 -0.00220 150 4XX -0.00008 0.00032 0.00036 0.00082 -0.00008 151 4YY 0.00042 0.00060 -0.00004 0.00000 -0.00016 152 4ZZ 0.00038 0.00057 -0.00013 -0.00012 0.00005 153 4XY 0.00020 0.00065 0.00021 0.00069 -0.00012 154 4XZ -0.00003 0.00008 0.00015 0.00027 -0.00005 155 4YZ -0.00003 -0.00001 -0.00002 -0.00027 -0.00001 156 20 C 1S -0.00112 -0.00330 -0.00034 -0.00222 -0.00030 157 2S 0.00057 0.00324 0.00040 0.00164 0.00056 158 2PX 0.00433 0.01804 0.00756 0.02106 0.00191 159 2PY 0.00213 0.00696 0.00083 0.00702 0.00091 160 2PZ 0.00273 0.01132 0.01010 0.01367 0.00189 161 3S 0.01573 0.02844 0.00525 0.01393 -0.00209 162 3PX -0.00495 -0.00010 0.00206 0.00774 0.00391 163 3PY -0.00758 -0.00562 -0.00346 -0.00060 0.00240 164 3PZ 0.00472 0.01315 0.01568 0.02345 -0.00308 165 4XX -0.00011 -0.00025 0.00007 -0.00017 0.00003 166 4YY 0.00037 0.00041 0.00001 0.00004 -0.00020 167 4ZZ -0.00051 -0.00090 0.00025 0.00048 -0.00010 168 4XY -0.00145 -0.00262 -0.00012 0.00029 -0.00054 169 4XZ -0.00055 -0.00039 -0.00008 0.00075 -0.00001 170 4YZ -0.00144 -0.00300 0.00016 -0.00007 -0.00061 171 21 H 1S 0.00331 0.00624 -0.00184 0.00093 0.00080 172 2S 0.00705 0.00933 0.00543 0.00666 -0.00054 173 22 C 1S -0.00311 -0.00279 -0.00030 0.00031 -0.00034 174 2S 0.00858 0.01116 0.00056 -0.00025 0.00040 175 2PX 0.02860 0.05416 0.00191 -0.00125 0.00755 176 2PY -0.00460 -0.00819 -0.00091 -0.00428 -0.00083 177 2PZ 0.02873 0.05646 0.00189 0.00150 0.01010 178 3S 0.00058 0.00657 -0.00210 -0.00603 0.00524 179 3PX 0.03475 0.05279 0.00391 0.00368 0.00206 180 3PY -0.01503 -0.02262 -0.00240 -0.00363 0.00346 181 3PZ 0.01564 0.03270 -0.00308 -0.00689 0.01569 182 4XX 0.00072 0.00060 0.00003 0.00034 0.00007 183 4YY -0.00016 -0.00023 -0.00020 -0.00051 0.00001 184 4ZZ -0.00140 -0.00127 -0.00010 -0.00019 0.00025 185 4XY -0.00009 0.00026 0.00054 0.00129 0.00012 186 4XZ -0.00068 -0.00038 -0.00001 -0.00042 -0.00008 187 4YZ -0.00021 -0.00027 0.00061 0.00104 -0.00016 188 23 H 1S -0.00568 -0.01141 0.00080 0.00200 -0.00184 189 2S -0.01361 -0.02181 -0.00054 0.00026 0.00543 106 107 108 109 110 106 2S 0.17042 107 15 C 1S -0.00022 2.05026 108 2S 0.00171 -0.06625 0.34527 109 2PX 0.00242 0.01676 -0.03085 0.41381 110 2PY -0.00174 0.00000 0.00000 0.00000 0.28615 111 2PZ 0.00097 -0.01392 0.02449 0.04565 -0.00002 112 3S 0.00158 -0.15486 0.26801 -0.04858 -0.00001 113 3PX -0.00108 0.00884 -0.02080 0.15123 0.00000 114 3PY -0.00132 0.00000 0.00000 0.00000 0.07633 115 3PZ -0.00066 -0.00986 0.01970 0.00459 -0.00001 116 4XX -0.00047 -0.01755 -0.00014 -0.01938 0.00000 117 4YY 0.00007 -0.01289 -0.01084 0.01727 0.00001 118 4ZZ 0.00052 -0.01808 0.00086 0.00532 -0.00001 119 4XY 0.00056 0.00000 0.00000 0.00000 0.02185 120 4XZ -0.00006 -0.00141 0.00310 -0.01687 0.00000 121 4YZ 0.00023 0.00000 0.00000 0.00000 -0.01760 122 16 H 1S -0.00269 -0.06080 0.12646 -0.26031 0.00001 123 2S -0.00526 -0.01284 0.03654 -0.20705 0.00001 124 17 H 1S 0.00213 -0.06117 0.12668 0.04768 -0.00003 125 2S 0.00311 -0.01243 0.03678 0.05641 -0.00002 126 18 O 1S 0.00191 0.00253 -0.00044 -0.01570 0.02599 127 2S -0.00376 -0.00451 -0.00086 0.03880 -0.06164 128 2PX -0.01271 0.02606 -0.05358 -0.06892 0.13529 129 2PY -0.00301 -0.05688 0.12372 0.15486 -0.21761 130 2PZ -0.00493 -0.02096 0.04208 0.05104 -0.12339 131 3S -0.01267 0.02394 -0.05729 0.02300 -0.03413 132 3PX -0.01235 0.00775 -0.01830 -0.04526 0.05819 133 3PY -0.00351 -0.03330 0.07211 0.09123 -0.13578 134 3PZ -0.00434 -0.00553 0.01203 0.01366 -0.05906 135 4XX 0.00082 -0.00017 -0.00016 -0.00923 0.00197 136 4YY 0.00000 -0.00695 0.01275 0.01218 -0.01033 137 4ZZ -0.00012 0.00038 -0.00093 -0.00033 0.00152 138 4XY -0.00069 0.00346 -0.00652 0.00200 0.00370 139 4XZ 0.00027 0.00129 -0.00178 0.00188 0.00117 140 4YZ 0.00027 -0.00313 0.00589 0.00459 -0.00428 141 19 O 1S -0.00104 0.00253 -0.00045 -0.01570 -0.02600 142 2S 0.00263 -0.00451 -0.00085 0.03880 0.06165 143 2PX 0.00145 0.02606 -0.05358 -0.06891 -0.13530 144 2PY -0.00519 0.05688 -0.12373 -0.15487 -0.21766 145 2PZ -0.00705 -0.02095 0.04207 0.05101 0.12335 146 3S 0.00654 0.02394 -0.05729 0.02300 0.03414 147 3PX 0.00194 0.00775 -0.01830 -0.04526 -0.05820 148 3PY -0.00418 0.03330 -0.07212 -0.09123 -0.13581 149 3PZ -0.00521 -0.00552 0.01203 0.01365 0.05904 150 4XX -0.00026 -0.00017 -0.00016 -0.00923 -0.00197 151 4YY 0.00006 -0.00695 0.01276 0.01218 0.01033 152 4ZZ 0.00021 0.00038 -0.00093 -0.00033 -0.00152 153 4XY -0.00024 -0.00346 0.00652 -0.00200 0.00371 154 4XZ -0.00016 0.00129 -0.00178 0.00188 -0.00117 155 4YZ 0.00006 0.00313 -0.00589 -0.00459 -0.00428 156 20 C 1S 0.00031 -0.00286 0.00551 0.01074 0.00155 157 2S -0.00025 0.00527 -0.01465 -0.02711 -0.00327 158 2PX -0.00125 -0.00857 0.02216 0.02419 0.03590 159 2PY 0.00429 -0.00963 0.03012 0.01864 -0.01882 160 2PZ 0.00149 0.00325 -0.00700 -0.02244 -0.03849 161 3S -0.00602 0.00621 -0.00847 -0.03895 0.01682 162 3PX 0.00368 -0.00551 0.01059 0.01581 0.03004 163 3PY 0.00362 -0.00655 0.01475 0.00209 -0.02935 164 3PZ -0.00689 0.00075 0.00349 -0.00872 -0.02478 165 4XX 0.00034 -0.00034 0.00100 0.00385 0.00007 166 4YY -0.00051 0.00082 -0.00206 -0.00326 -0.00247 167 4ZZ -0.00019 -0.00094 0.00202 0.00308 0.00304 168 4XY -0.00129 -0.00144 0.00332 0.00434 0.00830 169 4XZ -0.00042 -0.00014 -0.00031 -0.00285 0.00027 170 4YZ -0.00104 0.00161 -0.00379 -0.00469 -0.00711 171 21 H 1S 0.00200 -0.00715 0.01920 0.02100 0.02879 172 2S 0.00027 -0.00724 0.02009 0.02943 0.03088 173 22 C 1S -0.00222 -0.00286 0.00551 0.01074 -0.00155 174 2S 0.00164 0.00527 -0.01464 -0.02711 0.00326 175 2PX 0.02106 -0.00857 0.02216 0.02419 -0.03589 176 2PY -0.00701 0.00963 -0.03011 -0.01863 -0.01883 177 2PZ 0.01367 0.00325 -0.00700 -0.02244 0.03849 178 3S 0.01392 0.00621 -0.00846 -0.03894 -0.01682 179 3PX 0.00773 -0.00551 0.01059 0.01582 -0.03004 180 3PY 0.00060 0.00655 -0.01475 -0.00209 -0.02936 181 3PZ 0.02345 0.00075 0.00349 -0.00872 0.02478 182 4XX -0.00017 -0.00034 0.00100 0.00385 -0.00007 183 4YY 0.00004 0.00082 -0.00206 -0.00327 0.00247 184 4ZZ 0.00048 -0.00094 0.00202 0.00309 -0.00304 185 4XY -0.00029 0.00144 -0.00332 -0.00434 0.00830 186 4XZ 0.00075 -0.00013 -0.00032 -0.00285 -0.00027 187 4YZ 0.00007 -0.00161 0.00379 0.00469 -0.00711 188 23 H 1S 0.00093 -0.00715 0.01921 0.02100 -0.02879 189 2S 0.00666 -0.00725 0.02010 0.02944 -0.03088 111 112 113 114 115 111 2PZ 0.43019 112 3S 0.04452 0.24105 113 3PX 0.01032 -0.01737 0.06179 114 3PY 0.00000 0.00000 0.00000 0.02824 115 3PZ 0.14691 0.01840 0.00186 0.00000 0.06598 116 4XX -0.01352 0.00196 -0.00498 0.00000 -0.00069 117 4YY -0.01426 -0.01285 0.00564 0.00000 -0.00464 118 4ZZ 0.02497 0.00369 0.00021 0.00000 0.00436 119 4XY 0.00000 0.00000 0.00000 0.00446 0.00000 120 4XZ 0.00731 0.00488 -0.00560 0.00000 0.00355 121 4YZ -0.00001 0.00000 0.00000 -0.00322 0.00000 122 16 H 1S -0.09708 0.11099 -0.09154 0.00000 -0.01238 123 2S -0.08989 0.03443 -0.06491 -0.00001 -0.00118 124 17 H 1S 0.27266 0.11463 0.00626 -0.00001 0.08426 125 2S 0.22138 0.03796 0.00513 0.00000 0.04639 126 18 O 1S 0.01272 0.03009 0.00455 0.00230 -0.00388 127 2S -0.02990 -0.07563 -0.00989 -0.00224 0.00778 128 2PX 0.05491 -0.02986 -0.00330 0.05790 0.06272 129 2PY -0.12991 0.09736 0.06175 -0.02679 -0.04971 130 2PZ -0.04623 0.02563 0.04211 -0.05448 0.04139 131 3S -0.02406 -0.14016 -0.01964 0.00611 0.02121 132 3PX 0.01619 -0.00658 0.00011 0.02774 0.03905 133 3PY -0.07878 0.05668 0.03677 -0.01407 -0.02882 134 3PZ -0.03731 0.00321 0.02173 -0.02853 0.02880 135 4XX -0.00008 0.00151 -0.00285 0.00041 0.00037 136 4YY -0.00978 0.01015 0.00463 -0.00148 -0.00392 137 4ZZ 0.00865 0.00086 -0.00017 -0.00027 0.00163 138 4XY 0.00408 -0.00483 0.00161 0.00227 0.00294 139 4XZ -0.00325 -0.00060 0.00134 -0.00016 -0.00143 140 4YZ 0.00290 0.00463 0.00243 -0.00218 0.00304 141 19 O 1S 0.01271 0.03009 0.00455 -0.00230 -0.00388 142 2S -0.02989 -0.07563 -0.00989 0.00223 0.00778 143 2PX 0.05487 -0.02985 -0.00330 -0.05792 0.06271 144 2PY 0.12987 -0.09736 -0.06176 -0.02681 0.04969 145 2PZ -0.04617 0.02562 0.04209 0.05445 0.04142 146 3S -0.02405 -0.14016 -0.01964 -0.00612 0.02121 147 3PX 0.01617 -0.00657 0.00011 -0.02776 0.03904 148 3PY 0.07876 -0.05668 -0.03678 -0.01408 0.02881 149 3PZ -0.03728 0.00320 0.02171 0.02851 0.02881 150 4XX -0.00008 0.00151 -0.00285 -0.00041 0.00037 151 4YY -0.00978 0.01015 0.00463 0.00148 -0.00392 152 4ZZ 0.00865 0.00086 -0.00017 0.00027 0.00163 153 4XY -0.00408 0.00483 -0.00161 0.00227 -0.00294 154 4XZ -0.00326 -0.00060 0.00134 0.00016 -0.00143 155 4YZ -0.00290 -0.00463 -0.00243 -0.00218 -0.00304 156 20 C 1S -0.00789 0.00917 0.00767 0.00142 -0.00599 157 2S 0.01968 -0.01113 -0.01351 -0.00369 0.01157 158 2PX -0.03153 0.03636 0.01042 0.03144 -0.02422 159 2PY -0.01825 0.04923 0.01853 -0.00046 -0.01699 160 2PZ 0.00446 -0.01053 -0.01599 -0.03306 -0.00494 161 3S 0.03286 0.00492 -0.01858 0.00775 0.00392 162 3PX -0.02374 0.01255 0.00433 0.01064 -0.01438 163 3PY -0.00004 0.02169 0.00228 -0.00456 -0.00797 164 3PZ -0.00321 0.00913 -0.00597 -0.00934 -0.01068 165 4XX -0.00211 -0.00068 0.00004 -0.00196 -0.00337 166 4YY 0.00263 -0.00155 -0.00139 0.00098 0.00123 167 4ZZ -0.00301 0.00194 0.00271 0.00094 0.00121 168 4XY -0.00414 0.00322 0.00244 0.00366 -0.00075 169 4XZ 0.00257 0.00130 -0.00116 0.00181 -0.00052 170 4YZ 0.00334 -0.00454 -0.00194 -0.00374 0.00251 171 21 H 1S -0.01805 0.03015 0.01586 0.02333 -0.00586 172 2S -0.03037 0.02688 0.02050 0.02320 -0.00577 173 22 C 1S -0.00789 0.00916 0.00767 -0.00142 -0.00599 174 2S 0.01967 -0.01113 -0.01351 0.00369 0.01157 175 2PX -0.03155 0.03638 0.01042 -0.03143 -0.02424 176 2PY 0.01825 -0.04922 -0.01853 -0.00046 0.01699 177 2PZ 0.00447 -0.01053 -0.01599 0.03306 -0.00493 178 3S 0.03285 0.00494 -0.01858 -0.00775 0.00391 179 3PX -0.02374 0.01256 0.00433 -0.01064 -0.01439 180 3PY 0.00004 -0.02169 -0.00228 -0.00456 0.00797 181 3PZ -0.00321 0.00913 -0.00597 0.00935 -0.01067 182 4XX -0.00211 -0.00069 0.00004 0.00196 -0.00337 183 4YY 0.00263 -0.00156 -0.00139 -0.00098 0.00123 184 4ZZ -0.00301 0.00194 0.00271 -0.00094 0.00121 185 4XY 0.00414 -0.00322 -0.00244 0.00367 0.00076 186 4XZ 0.00258 0.00130 -0.00116 -0.00181 -0.00052 187 4YZ -0.00334 0.00454 0.00194 -0.00374 -0.00251 188 23 H 1S -0.01806 0.03016 0.01586 -0.02333 -0.00587 189 2S -0.03038 0.02688 0.02050 -0.02321 -0.00578 116 117 118 119 120 116 4XX 0.00298 117 4YY -0.00106 0.00328 118 4ZZ -0.00152 -0.00126 0.00313 119 4XY 0.00000 0.00000 0.00000 0.00255 120 4XZ 0.00051 -0.00070 -0.00017 0.00000 0.00121 121 4YZ 0.00000 0.00000 0.00000 -0.00089 0.00000 122 16 H 1S 0.01812 -0.01218 -0.00987 0.00000 0.00983 123 2S 0.01906 -0.00777 -0.01302 0.00000 0.00805 124 17 H 1S -0.01191 -0.01208 0.02013 0.00000 0.00308 125 2S -0.01577 -0.00800 0.02237 0.00000 0.00001 126 18 O 1S 0.00193 -0.00583 0.00242 0.00411 0.00149 127 2S -0.00408 0.01415 -0.00460 -0.00981 -0.00386 128 2PX 0.02266 -0.01561 -0.00567 -0.00387 0.00238 129 2PY 0.00309 -0.00308 -0.00105 -0.02107 -0.01226 130 2PZ 0.00988 0.01267 -0.02449 -0.01709 0.00466 131 3S -0.00571 0.02218 -0.00933 -0.00851 -0.00182 132 3PX 0.01591 -0.00913 -0.00639 -0.00522 0.00183 133 3PY 0.00255 -0.00223 -0.00083 -0.01363 -0.00742 134 3PZ 0.00880 0.00757 -0.01722 -0.01055 0.00349 135 4XX 0.00070 -0.00058 -0.00021 -0.00001 0.00048 136 4YY 0.00011 -0.00024 -0.00002 -0.00090 -0.00093 137 4ZZ -0.00055 -0.00042 0.00087 0.00037 0.00018 138 4XY 0.00078 -0.00059 -0.00002 -0.00034 -0.00019 139 4XZ -0.00001 0.00028 -0.00032 0.00020 -0.00002 140 4YZ 0.00004 0.00049 -0.00070 -0.00059 0.00028 141 19 O 1S 0.00193 -0.00584 0.00242 -0.00411 0.00149 142 2S -0.00408 0.01416 -0.00460 0.00981 -0.00386 143 2PX 0.02267 -0.01562 -0.00566 0.00388 0.00238 144 2PY -0.00309 0.00307 0.00106 -0.02107 0.01225 145 2PZ 0.00988 0.01266 -0.02448 0.01708 0.00466 146 3S -0.00570 0.02218 -0.00934 0.00851 -0.00182 147 3PX 0.01591 -0.00914 -0.00639 0.00522 0.00183 148 3PY -0.00255 0.00223 0.00084 -0.01363 0.00742 149 3PZ 0.00880 0.00756 -0.01721 0.01055 0.00350 150 4XX 0.00070 -0.00058 -0.00021 0.00001 0.00048 151 4YY 0.00011 -0.00024 -0.00002 0.00090 -0.00093 152 4ZZ -0.00055 -0.00042 0.00087 -0.00037 0.00018 153 4XY -0.00078 0.00059 0.00002 -0.00034 0.00019 154 4XZ -0.00001 0.00028 -0.00032 -0.00020 -0.00002 155 4YZ -0.00004 -0.00049 0.00070 -0.00059 -0.00028 156 20 C 1S -0.00117 0.00193 -0.00105 -0.00082 -0.00009 157 2S 0.00291 -0.00431 0.00196 0.00192 -0.00007 158 2PX -0.00675 0.00949 -0.00516 -0.00034 0.00371 159 2PY 0.00176 -0.00461 0.00182 -0.00096 0.00017 160 2PZ 0.00522 -0.00668 0.00335 0.00274 -0.00217 161 3S -0.00076 -0.00356 0.00368 0.00093 0.00219 162 3PX -0.00230 0.00419 -0.00238 0.00328 0.00069 163 3PY -0.00068 -0.00169 0.00184 -0.00219 0.00038 164 3PZ 0.00102 -0.00292 0.00200 -0.00140 -0.00041 165 4XX -0.00065 -0.00010 0.00093 -0.00014 -0.00060 166 4YY -0.00013 0.00016 -0.00007 -0.00051 0.00030 167 4ZZ 0.00065 0.00024 -0.00095 0.00063 0.00011 168 4XY 0.00022 -0.00002 -0.00034 0.00040 -0.00024 169 4XZ -0.00064 0.00026 0.00019 -0.00057 0.00040 170 4YZ 0.00027 -0.00001 -0.00011 -0.00007 0.00019 171 21 H 1S -0.00030 0.00069 -0.00179 0.00046 0.00077 172 2S 0.00136 0.00106 -0.00354 0.00047 -0.00008 173 22 C 1S -0.00117 0.00193 -0.00105 0.00082 -0.00009 174 2S 0.00291 -0.00431 0.00196 -0.00192 -0.00007 175 2PX -0.00675 0.00949 -0.00516 0.00034 0.00371 176 2PY -0.00176 0.00461 -0.00182 -0.00096 -0.00017 177 2PZ 0.00522 -0.00668 0.00335 -0.00274 -0.00217 178 3S -0.00076 -0.00356 0.00368 -0.00093 0.00219 179 3PX -0.00230 0.00419 -0.00238 -0.00328 0.00069 180 3PY 0.00068 0.00169 -0.00183 -0.00219 -0.00038 181 3PZ 0.00103 -0.00291 0.00200 0.00140 -0.00041 182 4XX -0.00065 -0.00010 0.00093 0.00014 -0.00060 183 4YY -0.00013 0.00016 -0.00007 0.00051 0.00030 184 4ZZ 0.00065 0.00024 -0.00095 -0.00063 0.00011 185 4XY -0.00022 0.00002 0.00034 0.00040 0.00024 186 4XZ -0.00064 0.00026 0.00019 0.00057 0.00040 187 4YZ -0.00027 0.00001 0.00011 -0.00007 -0.00019 188 23 H 1S -0.00030 0.00069 -0.00179 -0.00045 0.00077 189 2S 0.00136 0.00106 -0.00354 -0.00047 -0.00008 121 122 123 124 125 121 4YZ 0.00235 122 16 H 1S 0.00000 0.22294 123 2S 0.00000 0.17143 0.16164 124 17 H 1S -0.00001 -0.04414 -0.07674 0.22259 125 2S -0.00001 -0.08443 -0.10988 0.17753 0.18528 126 18 O 1S -0.00370 0.00961 0.00437 0.00931 0.00624 127 2S 0.00903 -0.02409 -0.01291 -0.02050 -0.01122 128 2PX -0.01697 0.06454 0.11551 -0.01843 -0.06951 129 2PY 0.01808 -0.01485 -0.03387 -0.01633 -0.03131 130 2PZ -0.01148 0.03284 0.08041 -0.06944 -0.15354 131 3S 0.00745 -0.03550 -0.00275 -0.04834 -0.03386 132 3PX -0.01056 0.05460 0.08794 -0.02305 -0.06510 133 3PY 0.01160 -0.00706 -0.01707 -0.01181 -0.02177 134 3PZ -0.00946 0.03277 0.06952 -0.05866 -0.11357 135 4XX -0.00037 0.00590 0.00509 -0.00113 -0.00189 136 4YY 0.00083 -0.00056 -0.00314 0.00014 -0.00155 137 4ZZ -0.00005 -0.00255 -0.00312 0.00588 0.00648 138 4XY -0.00050 -0.00180 0.00188 -0.00053 -0.00153 139 4XZ -0.00026 -0.00101 -0.00033 -0.00274 -0.00223 140 4YZ -0.00049 0.00003 0.00091 0.00174 -0.00291 141 19 O 1S 0.00370 0.00961 0.00437 0.00931 0.00624 142 2S -0.00902 -0.02409 -0.01291 -0.02050 -0.01121 143 2PX 0.01697 0.06455 0.11551 -0.01844 -0.06953 144 2PY 0.01808 0.01485 0.03386 0.01635 0.03133 145 2PZ 0.01149 0.03284 0.08041 -0.06944 -0.15353 146 3S -0.00744 -0.03549 -0.00274 -0.04835 -0.03388 147 3PX 0.01056 0.05460 0.08795 -0.02306 -0.06511 148 3PY 0.01159 0.00705 0.01705 0.01182 0.02179 149 3PZ 0.00947 0.03277 0.06952 -0.05866 -0.11355 150 4XX 0.00037 0.00590 0.00509 -0.00113 -0.00189 151 4YY -0.00083 -0.00056 -0.00314 0.00014 -0.00155 152 4ZZ 0.00005 -0.00255 -0.00312 0.00588 0.00649 153 4XY -0.00050 0.00180 -0.00188 0.00053 0.00153 154 4XZ 0.00026 -0.00101 -0.00033 -0.00273 -0.00223 155 4YZ -0.00049 -0.00002 -0.00091 -0.00174 0.00291 156 20 C 1S 0.00005 -0.00384 -0.00333 -0.00335 -0.00355 157 2S -0.00007 0.01013 0.01012 0.00712 0.00661 158 2PX 0.00362 -0.01756 -0.03702 -0.01365 -0.01006 159 2PY 0.00214 0.00516 -0.00500 0.00473 0.00001 160 2PZ 0.00096 0.01065 -0.00064 0.00979 0.02428 161 3S -0.00003 0.00622 -0.00745 0.02133 0.02863 162 3PX 0.00070 -0.00876 -0.01892 -0.00979 -0.00538 163 3PY 0.00251 0.00013 -0.01026 0.00998 0.01228 164 3PZ 0.00199 0.00252 -0.01065 0.00641 0.01654 165 4XX -0.00100 -0.00343 -0.00560 0.00209 0.00607 166 4YY 0.00047 0.00043 0.00067 0.00027 0.00021 167 4ZZ 0.00035 0.00163 0.00388 -0.00326 -0.00693 168 4XY -0.00007 0.00034 0.00086 -0.00170 -0.00342 169 4XZ 0.00010 -0.00048 -0.00190 0.00169 0.00275 170 4YZ 0.00031 0.00154 0.00332 -0.00035 -0.00072 171 21 H 1S 0.00103 -0.00031 -0.00122 -0.00723 -0.01837 172 2S 0.00100 0.00208 0.00681 -0.01712 -0.03207 173 22 C 1S -0.00005 -0.00384 -0.00333 -0.00335 -0.00355 174 2S 0.00007 0.01013 0.01011 0.00711 0.00661 175 2PX -0.00361 -0.01756 -0.03702 -0.01365 -0.01006 176 2PY 0.00214 -0.00517 0.00499 -0.00473 -0.00001 177 2PZ -0.00096 0.01065 -0.00063 0.00978 0.02426 178 3S 0.00003 0.00621 -0.00746 0.02134 0.02863 179 3PX -0.00070 -0.00877 -0.01893 -0.00978 -0.00536 180 3PY 0.00251 -0.00013 0.01026 -0.00997 -0.01228 181 3PZ -0.00199 0.00253 -0.01064 0.00639 0.01652 182 4XX 0.00100 -0.00343 -0.00560 0.00209 0.00607 183 4YY -0.00047 0.00043 0.00067 0.00027 0.00021 184 4ZZ -0.00035 0.00163 0.00388 -0.00326 -0.00693 185 4XY -0.00007 -0.00034 -0.00085 0.00170 0.00342 186 4XZ -0.00010 -0.00048 -0.00190 0.00169 0.00275 187 4YZ 0.00031 -0.00154 -0.00332 0.00035 0.00072 188 23 H 1S -0.00103 -0.00031 -0.00122 -0.00722 -0.01837 189 2S -0.00100 0.00209 0.00681 -0.01712 -0.03207 126 127 128 129 130 126 18 O 1S 2.07618 127 2S -0.17850 0.50284 128 2PX 0.01015 -0.02396 0.64517 129 2PY 0.03984 -0.07524 0.03046 0.65533 130 2PZ -0.00667 0.00660 0.14434 -0.03043 0.72021 131 3S -0.25096 0.60230 -0.03568 -0.21781 0.06715 132 3PX 0.00710 -0.01619 0.40759 0.04061 0.16145 133 3PY 0.02453 -0.04682 0.03994 0.42104 -0.02527 134 3PZ -0.00547 0.00602 0.14833 -0.03577 0.47209 135 4XX -0.01517 -0.00285 0.01113 -0.00440 0.00270 136 4YY -0.01260 -0.00845 -0.00200 0.03991 -0.00150 137 4ZZ -0.01338 -0.00665 -0.00488 -0.00508 -0.00921 138 4XY 0.00151 -0.00340 0.02748 0.00692 0.00421 139 4XZ 0.00388 -0.00826 -0.00348 -0.00140 0.00623 140 4YZ -0.00128 0.00264 0.00363 -0.00362 0.02890 141 19 O 1S 0.00109 -0.00195 0.00527 0.01024 -0.00818 142 2S -0.00195 0.00450 -0.01117 -0.02608 0.01356 143 2PX 0.00527 -0.01117 0.00484 -0.00254 0.01337 144 2PY -0.01024 0.02608 0.00254 0.13373 -0.00504 145 2PZ -0.00818 0.01357 0.01337 0.00507 -0.00306 146 3S -0.01340 0.02703 -0.03642 -0.05654 0.06557 147 3PX 0.00757 -0.01775 0.01023 -0.00254 0.00555 148 3PY -0.00395 0.01066 0.00297 0.10499 -0.01091 149 3PZ -0.00897 0.01654 0.00439 0.00162 0.00308 150 4XX 0.00036 -0.00048 0.00151 -0.00262 -0.00252 151 4YY 0.00037 -0.00110 -0.00121 0.00225 0.00013 152 4ZZ -0.00009 0.00045 0.00069 -0.00155 -0.00397 153 4XY -0.00078 0.00192 -0.00058 0.00284 -0.00053 154 4XZ -0.00018 0.00057 -0.00082 0.00315 0.00109 155 4YZ 0.00067 -0.00152 0.00008 -0.00192 -0.00007 156 20 C 1S -0.00170 0.00688 0.01129 0.02311 0.00028 157 2S 0.00532 -0.01585 -0.02511 -0.05555 0.00153 158 2PX -0.00451 0.01402 -0.06113 0.02368 -0.03610 159 2PY -0.00147 0.01567 0.03315 0.05521 -0.04724 160 2PZ 0.00849 -0.01510 -0.03706 -0.01513 -0.04997 161 3S -0.02093 0.04335 -0.05118 -0.12319 -0.01936 162 3PX 0.00013 0.00051 -0.05255 -0.01699 -0.03400 163 3PY 0.01010 -0.01708 -0.00480 0.06515 -0.03690 164 3PZ -0.00033 0.00563 -0.01409 0.02411 -0.04138 165 4XX 0.00008 0.00015 -0.00182 -0.00105 -0.00139 166 4YY -0.00110 0.00171 0.00288 0.00510 -0.00216 167 4ZZ -0.00032 0.00077 0.00245 0.00004 0.00311 168 4XY -0.00021 0.00017 0.00613 0.00393 -0.00420 169 4XZ -0.00015 0.00040 -0.00037 0.00138 -0.00223 170 4YZ 0.00028 -0.00062 -0.00463 -0.00315 0.00355 171 21 H 1S -0.00306 0.00877 0.02393 0.02104 -0.01036 172 2S -0.00342 0.00947 0.05276 0.04564 0.00021 173 22 C 1S 0.00440 -0.00853 -0.05348 -0.02654 0.03343 174 2S -0.00607 0.00924 0.11540 0.05420 -0.06342 175 2PX 0.02847 -0.06322 -0.17433 -0.10050 0.17949 176 2PY 0.00711 -0.02708 -0.10193 -0.03212 0.06461 177 2PZ -0.02254 0.05290 0.17489 0.06913 -0.08384 178 3S 0.03805 -0.09416 0.03582 0.06630 -0.06660 179 3PX -0.00244 0.01027 -0.03098 0.00311 0.07830 180 3PY 0.01032 -0.02200 -0.01255 0.04639 0.02619 181 3PZ 0.01024 -0.02383 0.03241 0.00300 -0.03387 182 4XX -0.00380 0.00966 -0.00925 0.01152 -0.02944 183 4YY 0.00174 -0.00386 -0.00793 -0.01637 0.00706 184 4ZZ -0.00039 0.00135 0.01376 0.00470 0.02204 185 4XY -0.00465 0.01079 0.00504 -0.01090 -0.01435 186 4XZ 0.00465 -0.01076 -0.02056 -0.01334 0.00271 187 4YZ 0.00411 -0.00899 -0.01302 0.00897 0.00012 188 23 H 1S 0.01447 -0.02977 -0.01124 0.01621 0.04509 189 2S 0.01558 -0.03195 -0.01327 0.01995 0.07784 131 132 133 134 135 131 3S 0.78072 132 3PX -0.02005 0.26927 133 3PY -0.13594 0.03776 0.27224 134 3PZ 0.04974 0.13926 -0.02467 0.31739 135 4XX -0.00430 0.00626 -0.00237 0.00251 0.00091 136 4YY -0.01842 0.00011 0.02516 -0.00240 -0.00023 137 4ZZ -0.00831 -0.00389 -0.00333 -0.00599 0.00005 138 4XY -0.00449 0.01702 0.00531 0.00482 0.00031 139 4XZ -0.00783 -0.00161 -0.00119 0.00354 -0.00009 140 4YZ 0.00456 0.00471 -0.00265 0.01831 0.00020 141 19 O 1S -0.01340 0.00757 0.00395 -0.00897 0.00036 142 2S 0.02703 -0.01775 -0.01066 0.01653 -0.00048 143 2PX -0.03646 0.01022 -0.00298 0.00439 0.00151 144 2PY 0.05654 0.00254 0.10499 -0.00160 0.00262 145 2PZ 0.06553 0.00554 0.01093 0.00309 -0.00252 146 3S 0.08682 -0.02976 -0.02658 0.05455 -0.00156 147 3PX -0.02980 0.01243 -0.00206 0.00317 0.00042 148 3PY 0.02658 0.00206 0.07983 -0.00646 0.00146 149 3PZ 0.05452 0.00316 0.00647 0.00592 -0.00165 150 4XX -0.00156 0.00042 -0.00146 -0.00165 0.00043 151 4YY -0.00514 -0.00044 0.00014 -0.00055 -0.00025 152 4ZZ 0.00065 0.00013 -0.00079 -0.00280 -0.00001 153 4XY 0.00246 -0.00025 0.00212 -0.00018 0.00007 154 4XZ 0.00049 -0.00027 0.00196 0.00058 -0.00003 155 4YZ -0.00245 0.00048 -0.00160 0.00033 0.00000 156 20 C 1S -0.00349 0.00844 0.01444 0.00114 0.00025 157 2S -0.00639 -0.01942 -0.03835 -0.00087 -0.00003 158 2PX 0.01627 -0.05373 0.01765 -0.03429 0.00308 159 2PY -0.02767 0.01918 0.03847 -0.03682 0.00381 160 2PZ -0.06712 -0.04041 -0.01586 -0.04200 0.00442 161 3S 0.07283 -0.04116 -0.08176 -0.01977 0.00101 162 3PX -0.00580 -0.04435 -0.01213 -0.02811 0.00154 163 3PY -0.05143 -0.00787 0.04293 -0.02798 0.00211 164 3PZ -0.02525 -0.01921 0.01374 -0.03340 0.00297 165 4XX -0.00282 -0.00099 -0.00126 -0.00098 -0.00008 166 4YY 0.00275 0.00135 0.00388 -0.00100 0.00010 167 4ZZ 0.00137 0.00204 0.00021 0.00215 0.00000 168 4XY 0.00078 0.00443 0.00247 -0.00168 -0.00043 169 4XZ 0.00185 -0.00032 0.00119 -0.00131 -0.00002 170 4YZ -0.00010 -0.00183 -0.00210 0.00292 -0.00020 171 21 H 1S 0.01592 0.01603 0.01676 -0.00763 0.00023 172 2S 0.01443 0.03619 0.03325 0.00108 0.00020 173 22 C 1S 0.01975 -0.02332 -0.01934 0.01436 -0.00354 174 2S -0.03004 0.05693 0.04008 -0.02654 0.00550 175 2PX -0.06688 -0.11111 -0.07241 0.08924 0.00642 176 2PY 0.04148 -0.05496 -0.02491 0.03616 -0.00751 177 2PZ 0.04153 0.08189 0.05181 -0.05846 0.00694 178 3S -0.16172 0.00106 0.04607 -0.03823 0.00724 179 3PX 0.00495 -0.02338 0.00134 0.03828 0.00463 180 3PY -0.00944 -0.00018 0.02972 0.01831 -0.00315 181 3PZ -0.04391 0.00306 0.00271 -0.02956 0.00482 182 4XX 0.00850 -0.00800 0.00763 -0.02055 -0.00042 183 4YY -0.00073 -0.00474 -0.01099 0.00451 -0.00005 184 4ZZ 0.00094 0.01099 0.00317 0.01521 0.00026 185 4XY 0.01393 0.00071 -0.00640 -0.00858 0.00023 186 4XZ -0.00879 -0.01289 -0.00931 -0.00009 -0.00014 187 4YZ -0.01631 -0.00807 0.00496 -0.00121 0.00011 188 23 H 1S -0.07662 -0.00076 0.00845 0.03446 0.00295 189 2S -0.06610 0.00485 0.00928 0.05419 0.00082 136 137 138 139 140 136 4YY 0.00284 137 4ZZ -0.00017 0.00080 138 4XY 0.00023 -0.00027 0.00152 139 4XZ 0.00003 -0.00010 -0.00013 0.00046 140 4YZ -0.00015 -0.00026 -0.00008 0.00022 0.00145 141 19 O 1S 0.00037 -0.00009 0.00078 -0.00018 -0.00067 142 2S -0.00110 0.00045 -0.00192 0.00057 0.00152 143 2PX -0.00120 0.00069 0.00058 -0.00082 -0.00008 144 2PY -0.00225 0.00154 0.00284 -0.00315 -0.00192 145 2PZ 0.00014 -0.00396 0.00053 0.00109 0.00007 146 3S -0.00514 0.00065 -0.00246 0.00049 0.00245 147 3PX -0.00044 0.00013 0.00025 -0.00027 -0.00048 148 3PY -0.00014 0.00079 0.00212 -0.00196 -0.00160 149 3PZ -0.00055 -0.00280 0.00018 0.00058 -0.00033 150 4XX -0.00025 -0.00001 -0.00007 -0.00003 0.00000 151 4YY 0.00084 -0.00024 -0.00014 0.00015 0.00011 152 4ZZ -0.00024 0.00024 0.00000 -0.00009 -0.00007 153 4XY 0.00014 0.00000 -0.00029 -0.00002 0.00012 154 4XZ 0.00015 -0.00009 0.00002 0.00004 0.00001 155 4YZ -0.00011 0.00007 0.00012 -0.00001 -0.00027 156 20 C 1S 0.00137 0.00094 -0.00075 -0.00001 0.00085 157 2S -0.00221 -0.00098 0.00160 -0.00001 -0.00185 158 2PX 0.00102 -0.00182 -0.00268 0.00105 0.00176 159 2PY 0.00242 0.00240 -0.00545 0.00122 0.00417 160 2PZ 0.00138 0.00014 -0.00043 -0.00015 -0.00010 161 3S -0.00652 -0.00173 -0.00092 0.00037 -0.00063 162 3PX -0.00010 -0.00020 -0.00255 0.00089 0.00064 163 3PY 0.00345 0.00135 -0.00148 -0.00016 0.00049 164 3PZ 0.00205 -0.00035 -0.00006 -0.00045 -0.00008 165 4XX 0.00013 0.00032 -0.00033 0.00004 0.00012 166 4YY 0.00005 -0.00010 0.00039 -0.00026 -0.00028 167 4ZZ 0.00001 -0.00006 -0.00018 0.00014 0.00032 168 4XY 0.00038 -0.00007 0.00031 -0.00002 -0.00034 169 4XZ -0.00010 0.00006 0.00007 -0.00007 -0.00012 170 4YZ -0.00032 0.00041 -0.00021 -0.00018 0.00000 171 21 H 1S 0.00070 -0.00082 -0.00086 0.00087 0.00082 172 2S 0.00210 -0.00164 0.00055 0.00075 0.00089 173 22 C 1S -0.00154 -0.00135 -0.00430 0.00484 0.00278 174 2S 0.00155 0.00111 0.00854 -0.00793 -0.00508 175 2PX -0.00412 -0.00186 -0.00883 0.00432 0.01112 176 2PY -0.00065 -0.00511 0.00299 0.00345 -0.00357 177 2PZ 0.00356 -0.00886 0.00990 0.00100 -0.00223 178 3S 0.00302 0.00320 0.00472 -0.00513 -0.00371 179 3PX 0.00024 -0.00317 -0.00136 0.00078 0.00503 180 3PY 0.00240 -0.00102 0.00194 0.00074 -0.00150 181 3PZ 0.00102 -0.00316 0.00193 0.00173 0.00018 182 4XX 0.00064 -0.00002 -0.00042 -0.00011 -0.00104 183 4YY -0.00084 0.00015 -0.00031 0.00016 0.00020 184 4ZZ 0.00020 -0.00022 0.00030 0.00012 0.00103 185 4XY -0.00083 0.00003 0.00009 -0.00021 -0.00037 186 4XZ -0.00062 0.00023 -0.00091 0.00049 0.00016 187 4YZ 0.00076 0.00040 -0.00052 -0.00007 0.00014 188 23 H 1S 0.00083 0.00551 -0.00289 -0.00380 0.00318 189 2S 0.00169 0.00393 -0.00304 -0.00136 0.00426 141 142 143 144 145 141 19 O 1S 2.07618 142 2S -0.17850 0.50284 143 2PX 0.01015 -0.02396 0.64520 144 2PY -0.03984 0.07523 -0.03050 0.65532 145 2PZ -0.00668 0.00661 0.14435 0.03041 0.72020 146 3S -0.25096 0.60231 -0.03564 0.21779 0.06720 147 3PX 0.00709 -0.01619 0.40762 -0.04065 0.16145 148 3PY -0.02453 0.04682 -0.03998 0.42102 0.02525 149 3PZ -0.00547 0.00603 0.14832 0.03575 0.47206 150 4XX -0.01517 -0.00285 0.01113 0.00440 0.00270 151 4YY -0.01260 -0.00845 -0.00200 -0.03990 -0.00149 152 4ZZ -0.01338 -0.00665 -0.00488 0.00508 -0.00921 153 4XY -0.00151 0.00340 -0.02748 0.00692 -0.00421 154 4XZ 0.00388 -0.00826 -0.00349 0.00140 0.00623 155 4YZ 0.00128 -0.00264 -0.00363 -0.00363 -0.02890 156 20 C 1S 0.00440 -0.00852 -0.05347 0.02652 0.03344 157 2S -0.00606 0.00924 0.11538 -0.05417 -0.06344 158 2PX 0.02847 -0.06320 -0.17430 0.10045 0.17951 159 2PY -0.00711 0.02707 0.10189 -0.03209 -0.06460 160 2PZ -0.02255 0.05291 0.17491 -0.06912 -0.08391 161 3S 0.03805 -0.09415 0.03583 -0.06627 -0.06660 162 3PX -0.00244 0.01027 -0.03095 -0.00312 0.07833 163 3PY -0.01032 0.02200 0.01255 0.04639 -0.02618 164 3PZ 0.01024 -0.02383 0.03241 -0.00300 -0.03390 165 4XX -0.00380 0.00966 -0.00926 -0.01151 -0.02945 166 4YY 0.00174 -0.00386 -0.00793 0.01636 0.00706 167 4ZZ -0.00040 0.00135 0.01377 -0.00470 0.02203 168 4XY 0.00464 -0.01079 -0.00503 -0.01091 0.01435 169 4XZ 0.00465 -0.01076 -0.02055 0.01334 0.00273 170 4YZ -0.00411 0.00899 0.01302 0.00897 -0.00013 171 21 H 1S 0.01447 -0.02977 -0.01123 -0.01621 0.04510 172 2S 0.01558 -0.03195 -0.01326 -0.01996 0.07784 173 22 C 1S -0.00170 0.00688 0.01129 -0.02311 0.00027 174 2S 0.00532 -0.01585 -0.02512 0.05555 0.00153 175 2PX -0.00451 0.01402 -0.06113 -0.02368 -0.03610 176 2PY 0.00148 -0.01567 -0.03316 0.05520 0.04724 177 2PZ 0.00849 -0.01511 -0.03707 0.01514 -0.04995 178 3S -0.02092 0.04334 -0.05118 0.12317 -0.01934 179 3PX 0.00014 0.00051 -0.05258 0.01699 -0.03403 180 3PY -0.01010 0.01707 0.00479 0.06514 0.03691 181 3PZ -0.00033 0.00562 -0.01408 -0.02411 -0.04134 182 4XX 0.00008 0.00015 -0.00182 0.00105 -0.00139 183 4YY -0.00110 0.00171 0.00287 -0.00510 -0.00216 184 4ZZ -0.00032 0.00077 0.00245 -0.00004 0.00311 185 4XY 0.00021 -0.00017 -0.00613 0.00393 0.00420 186 4XZ -0.00015 0.00040 -0.00038 -0.00138 -0.00223 187 4YZ -0.00028 0.00062 0.00463 -0.00315 -0.00355 188 23 H 1S -0.00306 0.00877 0.02394 -0.02104 -0.01037 189 2S -0.00342 0.00947 0.05278 -0.04564 0.00021 146 147 148 149 150 146 3S 0.78074 147 3PX -0.02002 0.26931 148 3PY 0.13593 -0.03780 0.27223 149 3PZ 0.04977 0.13924 0.02466 0.31737 150 4XX -0.00430 0.00626 0.00237 0.00251 0.00091 151 4YY -0.01842 0.00011 -0.02516 -0.00240 -0.00023 152 4ZZ -0.00831 -0.00390 0.00333 -0.00599 0.00005 153 4XY 0.00449 -0.01702 0.00531 -0.00482 -0.00031 154 4XZ -0.00783 -0.00161 0.00119 0.00354 -0.00009 155 4YZ -0.00456 -0.00471 -0.00265 -0.01831 -0.00020 156 20 C 1S 0.01976 -0.02332 0.01933 0.01436 -0.00354 157 2S -0.03004 0.05693 -0.04007 -0.02655 0.00550 158 2PX -0.06687 -0.11110 0.07239 0.08926 0.00642 159 2PY -0.04149 0.05494 -0.02490 -0.03616 0.00751 160 2PZ 0.04153 0.08191 -0.05181 -0.05850 0.00694 161 3S -0.16172 0.00107 -0.04606 -0.03822 0.00724 162 3PX 0.00495 -0.02336 -0.00134 0.03830 0.00463 163 3PY 0.00944 0.00019 0.02973 -0.01830 0.00315 164 3PZ -0.04392 0.00305 -0.00270 -0.02958 0.00482 165 4XX 0.00850 -0.00801 -0.00762 -0.02055 -0.00042 166 4YY -0.00074 -0.00475 0.01098 0.00451 -0.00005 167 4ZZ 0.00095 0.01100 -0.00318 0.01520 0.00026 168 4XY -0.01393 -0.00071 -0.00640 0.00858 -0.00023 169 4XZ -0.00880 -0.01289 0.00931 -0.00008 -0.00014 170 4YZ 0.01632 0.00807 0.00496 0.00120 -0.00011 171 21 H 1S -0.07662 -0.00076 -0.00845 0.03447 0.00295 172 2S -0.06610 0.00485 -0.00929 0.05419 0.00082 173 22 C 1S -0.00348 0.00844 -0.01444 0.00114 0.00025 174 2S -0.00640 -0.01943 0.03835 -0.00086 -0.00003 175 2PX 0.01625 -0.05373 -0.01764 -0.03428 0.00308 176 2PY 0.02767 -0.01920 0.03846 0.03682 -0.00381 177 2PZ -0.06715 -0.04043 0.01587 -0.04198 0.00442 178 3S 0.07280 -0.04117 0.08175 -0.01975 0.00101 179 3PX -0.00582 -0.04438 0.01214 -0.02812 0.00154 180 3PY 0.05143 0.00786 0.04292 0.02798 -0.00211 181 3PZ -0.02528 -0.01920 -0.01374 -0.03336 0.00297 182 4XX -0.00282 -0.00099 0.00126 -0.00097 -0.00008 183 4YY 0.00275 0.00135 -0.00388 -0.00100 0.00010 184 4ZZ 0.00138 0.00204 -0.00022 0.00215 0.00000 185 4XY -0.00078 -0.00443 0.00247 0.00168 0.00043 186 4XZ 0.00184 -0.00032 -0.00118 -0.00131 -0.00002 187 4YZ 0.00010 0.00184 -0.00210 -0.00292 0.00020 188 23 H 1S 0.01594 0.01604 -0.01676 -0.00764 0.00023 189 2S 0.01446 0.03622 -0.03326 0.00108 0.00020 151 152 153 154 155 151 4YY 0.00284 152 4ZZ -0.00017 0.00080 153 4XY -0.00023 0.00027 0.00152 154 4XZ 0.00003 -0.00010 0.00013 0.00046 155 4YZ 0.00016 0.00026 -0.00008 -0.00022 0.00145 156 20 C 1S -0.00154 -0.00135 0.00430 0.00485 -0.00278 157 2S 0.00155 0.00111 -0.00854 -0.00793 0.00508 158 2PX -0.00411 -0.00187 0.00883 0.00432 -0.01112 159 2PY 0.00065 0.00511 0.00299 -0.00345 -0.00357 160 2PZ 0.00356 -0.00886 -0.00990 0.00099 0.00224 161 3S 0.00302 0.00320 -0.00472 -0.00513 0.00371 162 3PX 0.00024 -0.00317 0.00136 0.00078 -0.00503 163 3PY -0.00240 0.00102 0.00194 -0.00074 -0.00150 164 3PZ 0.00102 -0.00316 -0.00193 0.00172 -0.00018 165 4XX 0.00064 -0.00002 0.00042 -0.00011 0.00104 166 4YY -0.00084 0.00015 0.00031 0.00016 -0.00020 167 4ZZ 0.00020 -0.00022 -0.00030 0.00012 -0.00103 168 4XY 0.00083 -0.00003 0.00009 0.00021 -0.00037 169 4XZ -0.00062 0.00023 0.00091 0.00050 -0.00016 170 4YZ -0.00076 -0.00040 -0.00052 0.00007 0.00014 171 21 H 1S 0.00083 0.00551 0.00289 -0.00380 -0.00318 172 2S 0.00169 0.00393 0.00304 -0.00136 -0.00426 173 22 C 1S 0.00137 0.00094 0.00075 -0.00001 -0.00085 174 2S -0.00221 -0.00098 -0.00160 -0.00002 0.00185 175 2PX 0.00102 -0.00182 0.00269 0.00105 -0.00176 176 2PY -0.00243 -0.00240 -0.00545 -0.00122 0.00417 177 2PZ 0.00138 0.00014 0.00043 -0.00015 0.00010 178 3S -0.00652 -0.00173 0.00092 0.00037 0.00063 179 3PX -0.00010 -0.00020 0.00255 0.00089 -0.00064 180 3PY -0.00345 -0.00135 -0.00148 0.00016 0.00049 181 3PZ 0.00205 -0.00035 0.00006 -0.00045 0.00007 182 4XX 0.00013 0.00032 0.00033 0.00004 -0.00012 183 4YY 0.00005 -0.00010 -0.00039 -0.00026 0.00028 184 4ZZ 0.00001 -0.00006 0.00018 0.00014 -0.00032 185 4XY -0.00038 0.00007 0.00031 0.00002 -0.00034 186 4XZ -0.00010 0.00006 -0.00007 -0.00007 0.00012 187 4YZ 0.00032 -0.00041 -0.00021 0.00018 0.00000 188 23 H 1S 0.00070 -0.00082 0.00086 0.00087 -0.00082 189 2S 0.00210 -0.00164 -0.00055 0.00075 -0.00089 156 157 158 159 160 156 20 C 1S 2.05308 157 2S -0.06286 0.33270 158 2PX -0.01220 0.01739 0.34242 159 2PY 0.00372 -0.01184 0.03437 0.42495 160 2PZ 0.01530 -0.02934 0.02637 -0.03326 0.38143 161 3S -0.18262 0.28151 0.10221 0.01675 -0.01915 162 3PX -0.01806 0.03505 0.16255 0.02862 0.07935 163 3PY 0.00865 -0.00450 0.04635 0.11591 0.01845 164 3PZ -0.00183 -0.01476 0.08400 0.00915 0.17270 165 4XX -0.01179 -0.01278 -0.01048 0.00659 0.01242 166 4YY -0.01784 0.00092 0.00642 -0.01079 -0.00731 167 4ZZ -0.01474 -0.00577 0.00130 0.01203 -0.00263 168 4XY -0.00063 0.00128 0.00332 -0.00291 -0.01003 169 4XZ 0.00316 -0.00735 0.01278 -0.00826 -0.00500 170 4YZ 0.00409 -0.00842 -0.01117 -0.00860 0.01035 171 21 H 1S -0.06851 0.13599 0.06399 0.17720 -0.18647 172 2S -0.02081 0.04576 0.03223 0.14031 -0.16005 173 22 C 1S 0.01946 -0.04185 -0.01190 0.07991 -0.00837 174 2S -0.04185 0.07829 0.02252 -0.16554 0.01264 175 2PX -0.01189 0.02250 0.13931 0.01333 0.08231 176 2PY -0.07992 0.16555 -0.01329 -0.31505 -0.03452 177 2PZ -0.00837 0.01264 0.08231 0.03451 0.11033 178 3S 0.00447 0.03068 0.06026 -0.13729 0.06699 179 3PX -0.00319 0.00210 0.07698 0.01202 0.03716 180 3PY 0.00223 0.01576 -0.02451 -0.09666 -0.02006 181 3PZ -0.00318 0.01452 0.05480 0.03551 0.07881 182 4XX 0.00334 -0.00792 -0.00044 0.01281 -0.00104 183 4YY -0.00650 0.01154 -0.00054 -0.00792 0.00118 184 4ZZ 0.00325 -0.00764 -0.00157 0.01034 -0.00327 185 4XY -0.00006 0.00034 0.01189 0.00435 0.00404 186 4XZ -0.00133 0.00298 0.00038 -0.00383 0.00036 187 4YZ 0.00093 -0.00184 0.00492 -0.00031 0.01424 188 23 H 1S 0.01584 -0.03400 -0.00133 0.04277 0.00686 189 2S 0.02042 -0.03840 -0.01783 0.06078 0.01604 161 162 163 164 165 161 3S 0.32942 162 3PX 0.06615 0.10157 163 3PY -0.00400 0.02836 0.05235 164 3PZ 0.02105 0.06437 0.02387 0.10255 165 4XX -0.01158 -0.00264 0.00137 0.00386 0.00284 166 4YY 0.00190 0.00013 -0.00109 -0.00151 -0.00092 167 4ZZ -0.00443 0.00103 0.00183 -0.00151 -0.00043 168 4XY 0.00206 0.00044 -0.00252 -0.00360 -0.00064 169 4XZ -0.00171 0.00273 -0.00090 0.00123 -0.00027 170 4YZ -0.01344 -0.00365 -0.00194 0.00119 0.00069 171 21 H 1S 0.14125 0.01564 0.03925 -0.06366 -0.01053 172 2S 0.05178 -0.00639 0.02552 -0.05870 -0.00785 173 22 C 1S 0.00446 -0.00319 -0.00223 -0.00318 0.00334 174 2S 0.03068 0.00211 -0.01575 0.01453 -0.00792 175 2PX 0.06025 0.07698 0.02452 0.05482 -0.00044 176 2PY 0.13731 -0.01201 -0.09666 -0.03552 -0.01281 177 2PZ 0.06701 0.03714 0.02005 0.07883 -0.00104 178 3S -0.02458 0.02890 0.01947 0.04038 -0.00497 179 3PX 0.02890 0.03154 0.01678 0.03473 -0.00091 180 3PY -0.01947 -0.01677 -0.02383 -0.02162 -0.00321 181 3PZ 0.04039 0.03471 0.02160 0.04847 0.00048 182 4XX -0.00497 -0.00092 0.00321 0.00049 0.00057 183 4YY 0.01064 0.00166 -0.00294 -0.00086 -0.00030 184 4ZZ -0.00808 -0.00173 0.00223 -0.00152 0.00023 185 4XY 0.00620 0.00660 0.00174 0.00466 -0.00013 186 4XZ 0.00370 0.00086 -0.00145 -0.00129 -0.00003 187 4YZ -0.00374 0.00513 0.00333 0.00743 0.00053 188 23 H 1S -0.06447 0.00541 0.02859 0.00463 0.00320 189 2S -0.06541 0.00316 0.02281 0.00250 0.00456 166 167 168 169 170 166 4YY 0.00121 167 4ZZ -0.00023 0.00151 168 4XY 0.00014 0.00033 0.00141 169 4XZ 0.00074 -0.00046 0.00037 0.00146 170 4YZ -0.00015 0.00001 -0.00049 -0.00020 0.00192 171 21 H 1S 0.00072 0.00518 0.00526 -0.00249 -0.01445 172 2S 0.00042 0.00636 0.00508 -0.00158 -0.01087 173 22 C 1S -0.00650 0.00325 0.00006 -0.00133 -0.00093 174 2S 0.01154 -0.00764 -0.00035 0.00298 0.00184 175 2PX -0.00054 -0.00157 -0.01189 0.00038 -0.00492 176 2PY 0.00792 -0.01034 0.00434 0.00383 -0.00031 177 2PZ 0.00118 -0.00327 -0.00404 0.00036 -0.01424 178 3S 0.01064 -0.00808 -0.00620 0.00369 0.00374 179 3PX 0.00166 -0.00174 -0.00660 0.00086 -0.00512 180 3PY 0.00294 -0.00223 0.00174 0.00145 0.00333 181 3PZ -0.00086 -0.00152 -0.00466 -0.00129 -0.00743 182 4XX -0.00030 0.00023 0.00013 -0.00003 -0.00053 183 4YY -0.00002 -0.00030 -0.00011 -0.00020 0.00017 184 4ZZ -0.00030 0.00070 -0.00001 -0.00016 0.00010 185 4XY 0.00011 0.00001 0.00016 0.00047 -0.00046 186 4XZ -0.00020 -0.00016 -0.00047 -0.00001 0.00008 187 4YZ -0.00017 -0.00010 -0.00046 -0.00008 0.00070 188 23 H 1S 0.00010 0.00218 -0.00196 -0.00102 0.00703 189 2S -0.00304 0.00384 -0.00050 -0.00235 0.00678 171 172 173 174 175 171 21 H 1S 0.21684 172 2S 0.15543 0.12976 173 22 C 1S 0.01584 0.02041 2.05308 174 2S -0.03400 -0.03839 -0.06286 0.33270 175 2PX -0.00133 -0.01782 -0.01221 0.01741 0.34242 176 2PY -0.04277 -0.06078 -0.00372 0.01184 -0.03436 177 2PZ 0.00686 0.01605 0.01529 -0.02932 0.02633 178 3S -0.06445 -0.06538 -0.18261 0.28151 0.10224 179 3PX 0.00540 0.00315 -0.01806 0.03506 0.16254 180 3PY -0.02859 -0.02281 -0.00865 0.00450 -0.04635 181 3PZ 0.00464 0.00253 -0.00183 -0.01475 0.08398 182 4XX 0.00320 0.00456 -0.01179 -0.01278 -0.01049 183 4YY 0.00010 -0.00304 -0.01784 0.00092 0.00642 184 4ZZ 0.00218 0.00384 -0.01474 -0.00577 0.00131 185 4XY 0.00196 0.00050 0.00063 -0.00128 -0.00332 186 4XZ -0.00101 -0.00234 0.00317 -0.00735 0.01278 187 4YZ -0.00703 -0.00678 -0.00409 0.00842 0.01118 188 23 H 1S -0.01063 -0.01046 -0.06851 0.13599 0.06403 189 2S -0.01046 -0.00725 -0.02081 0.04575 0.03226 176 177 178 179 180 176 2PY 0.42494 177 2PZ 0.03327 0.38144 178 3S -0.01674 -0.01912 0.32942 179 3PX -0.02862 0.07934 0.06617 0.10157 180 3PY 0.11589 -0.01845 0.00400 -0.02837 0.05234 181 3PZ -0.00913 0.17270 0.02106 0.06436 -0.02387 182 4XX -0.00659 0.01242 -0.01158 -0.00265 -0.00137 183 4YY 0.01079 -0.00730 0.00189 0.00013 0.00109 184 4ZZ -0.01203 -0.00264 -0.00442 0.00103 -0.00183 185 4XY -0.00291 0.01003 -0.00206 -0.00044 -0.00252 186 4XZ 0.00826 -0.00499 -0.00171 0.00273 0.00090 187 4YZ -0.00860 -0.01035 0.01344 0.00365 -0.00194 188 23 H 1S -0.17718 -0.18648 0.14124 0.01565 -0.03924 189 2S -0.14031 -0.16006 0.05176 -0.00639 -0.02551 181 182 183 184 185 181 3PZ 0.10254 182 4XX 0.00385 0.00284 183 4YY -0.00151 -0.00092 0.00121 184 4ZZ -0.00151 -0.00043 -0.00023 0.00151 185 4XY 0.00359 0.00064 -0.00014 -0.00033 0.00141 186 4XZ 0.00123 -0.00027 0.00074 -0.00046 -0.00037 187 4YZ -0.00119 -0.00069 0.00015 -0.00001 -0.00049 188 23 H 1S -0.06366 -0.01053 0.00071 0.00518 -0.00526 189 2S -0.05870 -0.00785 0.00042 0.00637 -0.00509 186 187 188 189 186 4XZ 0.00146 187 4YZ 0.00020 0.00192 188 23 H 1S -0.00249 0.01445 0.21684 189 2S -0.00158 0.01087 0.15544 0.12977 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05539 2 2S -0.01307 0.32425 3 2PX 0.00000 0.00000 0.36207 4 2PY 0.00000 0.00000 0.00000 0.40928 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38250 6 3S -0.03818 0.23929 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10855 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07771 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09773 10 4XX -0.00091 -0.00868 0.00000 0.00000 0.00000 11 4YY -0.00143 0.00093 0.00000 0.00000 0.00000 12 4ZZ -0.00110 -0.00513 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00195 0.03087 0.00198 0.09590 0.00073 17 2S -0.00123 0.01240 0.00047 0.06347 0.00051 18 3 C 1S 0.00000 -0.00053 -0.00132 -0.00062 -0.00089 19 2S -0.00057 0.01123 0.02036 0.00864 0.01336 20 2PX -0.00140 0.02027 0.00211 0.01701 0.03193 21 2PY -0.00060 0.00923 0.01745 -0.00046 0.00914 22 2PZ -0.00088 0.01267 0.03754 0.00690 0.00068 23 3S 0.00096 0.00473 0.00971 0.01164 0.00545 24 3PX -0.00030 0.01021 0.00201 0.00727 0.01120 25 3PY -0.00034 0.00243 0.01164 0.00109 0.00378 26 3PZ 0.00043 0.00221 0.01562 0.00050 0.00351 27 4XX -0.00003 0.00044 -0.00079 0.00069 0.00099 28 4YY 0.00001 -0.00044 -0.00030 -0.00024 -0.00034 29 4ZZ 0.00000 0.00006 0.00047 0.00022 -0.00053 30 4XY -0.00008 0.00082 0.00025 -0.00001 0.00119 31 4XZ -0.00009 0.00098 0.00038 0.00102 -0.00006 32 4YZ -0.00006 0.00068 0.00127 -0.00001 0.00005 33 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 -0.00009 -0.00010 -0.00024 -0.00006 35 2PX 0.00000 0.00000 0.00001 -0.00003 -0.00007 36 2PY 0.00000 -0.00031 -0.00025 -0.00052 -0.00011 37 2PZ 0.00000 -0.00006 -0.00010 -0.00004 0.00000 38 3S -0.00004 -0.00114 0.00126 -0.00555 0.00040 39 3PX -0.00008 0.00063 -0.00036 -0.00008 -0.00007 40 3PY 0.00010 -0.00277 0.00122 -0.00557 -0.00030 41 3PZ -0.00005 -0.00014 0.00002 0.00005 -0.00055 42 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00000 0.00002 0.00001 0.00006 0.00002 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00002 0.00000 0.00006 0.00003 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00001 0.00005 0.00002 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 50 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 51 2PY 0.00000 -0.00007 0.00000 -0.00022 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 53 3S 0.00008 -0.00090 0.00000 -0.00118 0.00000 54 3PX 0.00000 0.00000 -0.00148 0.00000 0.00000 55 3PY 0.00013 -0.00077 0.00000 0.00115 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00002 0.00000 0.00006 0.00000 65 7 C 1S 0.00000 -0.00020 -0.00011 -0.00025 -0.00100 66 2S -0.00021 0.00538 0.00222 0.00442 0.01946 67 2PX -0.00009 0.00170 0.00027 0.00087 0.00648 68 2PY -0.00020 0.00393 0.00071 -0.00065 0.01309 69 2PZ -0.00122 0.02453 0.00736 0.01429 0.04587 70 3S 0.00031 0.00613 0.00482 0.00943 0.01905 71 3PX -0.00007 0.00173 0.00080 0.00055 0.00366 72 3PY -0.00031 0.00271 0.00068 0.00020 0.00704 73 3PZ -0.00108 0.01931 0.00309 0.00770 0.01580 74 4XX 0.00000 -0.00029 0.00003 -0.00007 -0.00044 75 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00035 76 4ZZ -0.00008 0.00167 0.00056 0.00110 0.00032 77 4XY 0.00000 0.00007 0.00004 0.00000 0.00020 78 4XZ -0.00002 0.00040 0.00051 0.00020 0.00056 79 4YZ -0.00005 0.00085 0.00021 0.00006 0.00129 80 8 H 1S 0.00000 -0.00013 -0.00024 0.00000 -0.00029 81 2S 0.00019 -0.00269 -0.00597 -0.00013 -0.00244 82 9 H 1S 0.00000 -0.00020 0.00001 -0.00001 -0.00043 83 2S 0.00020 -0.00357 -0.00015 -0.00012 -0.00646 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00002 0.00000 -0.00009 -0.00005 86 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 87 2PY 0.00000 -0.00013 0.00000 -0.00029 -0.00019 88 2PZ 0.00000 -0.00004 -0.00001 -0.00005 -0.00006 89 3S -0.00002 -0.00047 -0.00033 -0.00343 -0.00016 90 3PX 0.00000 -0.00009 0.00016 -0.00020 -0.00001 91 3PY 0.00008 -0.00196 -0.00015 -0.00454 -0.00167 92 3PZ -0.00001 -0.00049 -0.00013 -0.00019 -0.00033 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00001 0.00000 0.00003 0.00003 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00009 0.00011 0.00015 0.00007 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00008 0.00001 0.00012 0.00023 103 13 H 1S 0.00000 -0.00019 -0.00036 0.00000 -0.00035 104 2S 0.00026 -0.00339 -0.00590 0.00001 -0.00530 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00013 0.00023 0.00018 0.00012 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00004 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00004 0.00000 -0.00001 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00007 -0.00036 0.00000 0.00002 147 3PX 0.00001 -0.00036 -0.00226 -0.00004 -0.00008 148 3PY 0.00000 0.00000 -0.00001 -0.00002 0.00000 149 3PZ 0.00000 -0.00003 -0.00024 -0.00001 0.00012 150 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 157 2S 0.00000 -0.00022 0.00045 0.00006 0.00014 158 2PX 0.00000 0.00019 0.00410 0.00073 0.00179 159 2PY 0.00000 -0.00004 0.00045 -0.00002 0.00011 160 2PZ 0.00000 0.00025 0.00286 0.00032 0.00071 161 3S 0.00026 -0.00044 0.00421 0.00166 -0.00085 162 3PX 0.00004 -0.00086 0.00891 0.00223 0.00760 163 3PY 0.00000 -0.00060 0.00145 0.00048 0.00107 164 3PZ 0.00006 0.00096 0.01020 0.00112 0.00028 165 4XX 0.00000 0.00008 0.00019 0.00005 0.00018 166 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 167 4ZZ 0.00000 -0.00001 -0.00004 0.00000 -0.00003 168 4XY 0.00000 0.00002 0.00005 0.00000 0.00003 169 4XZ 0.00000 0.00006 0.00019 0.00003 0.00003 170 4YZ 0.00000 0.00002 0.00003 0.00000 0.00001 171 21 H 1S 0.00000 -0.00005 -0.00009 0.00000 -0.00012 172 2S 0.00007 -0.00110 -0.00183 0.00002 -0.00254 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 175 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 176 2PY 0.00000 0.00000 -0.00003 -0.00002 -0.00001 177 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 178 3S 0.00000 -0.00040 -0.00020 -0.00091 0.00021 179 3PX 0.00002 -0.00049 -0.00020 -0.00027 -0.00038 180 3PY -0.00001 -0.00012 -0.00030 -0.00069 0.00026 181 3PZ 0.00000 -0.00036 -0.00039 -0.00021 0.00001 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00004 0.00005 0.00006 6 7 8 9 10 6 3S 0.32239 7 3PX 0.00000 0.11516 8 3PY 0.00000 0.00000 0.06050 9 3PZ 0.00000 0.00000 0.00000 0.09830 10 4XX -0.00704 0.00000 0.00000 0.00000 0.00146 11 4YY 0.00244 0.00000 0.00000 0.00000 -0.00016 12 4ZZ -0.00412 0.00000 0.00000 0.00000 0.00002 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04336 0.00041 0.04370 0.00038 -0.00104 17 2S 0.02277 -0.00096 0.04289 0.00002 -0.00178 18 3 C 1S -0.00052 -0.00090 -0.00052 -0.00035 -0.00004 19 2S 0.01124 0.01201 0.00620 0.00406 0.00053 20 2PX 0.02306 0.00115 0.00726 0.01356 -0.00101 21 2PY 0.00561 0.00772 -0.00014 0.00383 0.00076 22 2PZ 0.01236 0.01953 0.00223 0.00205 0.00131 23 3S -0.02026 -0.00120 0.00445 -0.00160 0.00117 24 3PX 0.01072 0.01228 0.00356 0.00864 -0.00155 25 3PY -0.00089 0.00969 0.00215 0.00029 0.00070 26 3PZ -0.00142 0.01467 -0.00102 0.01109 0.00185 27 4XX 0.00122 -0.00115 0.00051 0.00142 -0.00001 28 4YY -0.00081 0.00014 -0.00057 -0.00055 -0.00003 29 4ZZ -0.00051 0.00083 -0.00022 -0.00081 0.00001 30 4XY 0.00049 -0.00001 -0.00001 0.00025 0.00000 31 4XZ 0.00026 -0.00001 0.00009 0.00002 0.00001 32 4YZ 0.00033 0.00030 0.00003 0.00004 -0.00008 33 4 C 1S 0.00003 0.00003 0.00004 0.00004 0.00000 34 2S -0.00116 -0.00083 -0.00145 -0.00057 0.00000 35 2PX -0.00125 -0.00001 -0.00065 -0.00109 -0.00001 36 2PY -0.00159 -0.00122 0.00079 -0.00153 -0.00001 37 2PZ -0.00089 -0.00095 -0.00029 -0.00024 0.00001 38 3S -0.00134 0.00417 -0.00734 -0.00092 -0.00005 39 3PX -0.00107 -0.00228 -0.00088 -0.00201 -0.00017 40 3PY -0.00401 0.00339 -0.00181 -0.00271 -0.00005 41 3PZ 0.00039 -0.00078 0.00071 -0.00304 0.00021 42 4XX -0.00001 0.00009 0.00001 -0.00006 0.00000 43 4YY 0.00010 -0.00007 0.00013 0.00006 0.00000 44 4ZZ 0.00004 -0.00002 0.00001 0.00005 0.00000 45 4XY 0.00015 0.00001 0.00015 0.00010 0.00000 46 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00009 0.00017 0.00005 0.00002 0.00000 48 5 C 1S 0.00008 0.00000 0.00013 0.00000 0.00000 49 2S -0.00090 0.00000 -0.00077 0.00000 0.00000 50 2PX 0.00000 -0.00148 0.00000 0.00000 0.00000 51 2PY -0.00118 0.00000 0.00115 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 53 3S -0.00537 0.00000 -0.00186 0.00000 0.00001 54 3PX 0.00000 -0.00718 0.00000 0.00000 0.00000 55 3PY -0.00185 0.00000 0.00506 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 -0.00422 0.00000 57 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 59 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 60 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 63 6 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 64 2S 0.00020 0.00005 -0.00011 0.00001 0.00000 65 7 C 1S -0.00010 -0.00012 -0.00034 -0.00060 0.00000 66 2S 0.00513 0.00152 0.00367 0.01107 -0.00028 67 2PX 0.00183 0.00049 0.00002 0.00181 0.00003 68 2PY 0.00318 0.00033 -0.00176 0.00756 -0.00003 69 2PZ 0.02174 0.00371 0.00274 0.01225 -0.00059 70 3S 0.00005 0.00616 0.00688 0.00319 -0.00076 71 3PX 0.00115 0.00055 -0.00016 0.00159 -0.00018 72 3PY 0.00293 0.00025 -0.00224 0.00498 -0.00016 73 3PZ 0.00799 0.00182 -0.00017 0.00192 -0.00045 74 4XX -0.00101 -0.00024 -0.00002 -0.00004 0.00002 75 4YY -0.00039 -0.00013 -0.00036 -0.00016 -0.00001 76 4ZZ 0.00251 0.00058 0.00056 -0.00041 -0.00004 77 4XY 0.00004 0.00006 0.00002 0.00003 0.00000 78 4XZ 0.00013 0.00050 0.00000 0.00014 0.00000 79 4YZ 0.00034 0.00004 0.00025 0.00018 -0.00002 80 8 H 1S -0.00206 -0.00186 0.00011 0.00005 0.00003 81 2S -0.01204 -0.01216 -0.00024 0.00530 0.00053 82 9 H 1S -0.00123 -0.00006 0.00017 -0.00549 0.00000 83 2S -0.00414 -0.00073 0.00036 -0.01724 -0.00002 84 10 C 1S 0.00001 0.00001 0.00005 0.00002 0.00000 85 2S -0.00037 -0.00011 -0.00094 -0.00050 0.00000 86 2PX -0.00010 -0.00009 -0.00001 0.00003 0.00000 87 2PY -0.00129 -0.00019 -0.00119 -0.00180 0.00000 88 2PZ 0.00030 -0.00021 0.00203 -0.00047 0.00000 89 3S -0.00128 -0.00151 -0.00629 0.00102 -0.00004 90 3PX -0.00029 0.00019 -0.00017 0.00011 0.00000 91 3PY -0.00401 -0.00067 -0.00408 -0.00304 -0.00004 92 3PZ 0.00092 -0.00047 0.00298 -0.00016 -0.00005 93 4XX 0.00001 0.00001 -0.00006 0.00001 0.00000 94 4YY 0.00004 0.00003 0.00006 -0.00010 0.00000 95 4ZZ -0.00002 -0.00003 0.00006 0.00005 0.00000 96 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 97 4XZ 0.00000 -0.00002 0.00001 -0.00001 0.00000 98 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 99 11 H 1S 0.00003 0.00005 -0.00005 0.00003 0.00000 100 2S 0.00051 0.00091 -0.00014 0.00000 0.00000 101 12 H 1S -0.00002 0.00000 -0.00013 0.00024 0.00000 102 2S -0.00007 0.00004 -0.00032 0.00190 0.00001 103 13 H 1S -0.00418 -0.00265 -0.00011 -0.00110 0.00003 104 2S -0.01533 -0.01113 -0.00023 -0.00439 0.00020 105 14 H 1S 0.00011 0.00013 0.00005 0.00007 0.00000 106 2S 0.00174 0.00165 0.00107 0.00078 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00001 0.00000 0.00000 0.00000 109 2PX 0.00004 -0.00001 0.00001 -0.00001 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00011 0.00019 0.00002 -0.00002 0.00000 113 3PX -0.00002 -0.00018 -0.00013 -0.00003 0.00000 114 3PY -0.00005 0.00006 0.00000 -0.00001 0.00000 115 3PZ 0.00003 0.00005 0.00002 0.00016 0.00000 116 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00005 -0.00005 -0.00003 0.00000 0.00000 124 17 H 1S 0.00001 0.00001 0.00001 -0.00001 0.00000 125 2S 0.00050 0.00026 0.00032 -0.00023 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 128 2PX -0.00001 0.00001 -0.00003 0.00000 0.00000 129 2PY -0.00001 0.00002 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S -0.00013 -0.00002 -0.00017 -0.00002 0.00000 132 3PX -0.00011 0.00022 -0.00036 0.00000 0.00000 133 3PY -0.00016 0.00020 -0.00007 0.00000 0.00000 134 3PZ 0.00000 0.00000 -0.00003 0.00002 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 142 2S 0.00011 0.00014 0.00003 -0.00004 0.00000 143 2PX -0.00084 -0.00150 -0.00011 -0.00019 0.00000 144 2PY -0.00004 0.00006 0.00001 -0.00001 0.00000 145 2PZ -0.00015 -0.00012 -0.00002 0.00025 0.00000 146 3S -0.00028 0.00055 0.00010 -0.00022 -0.00001 147 3PX -0.00632 -0.00805 -0.00061 -0.00102 0.00011 148 3PY -0.00022 0.00025 0.00006 -0.00003 0.00000 149 3PZ -0.00099 -0.00082 -0.00010 0.00212 0.00001 150 4XX -0.00001 0.00022 0.00000 0.00002 0.00000 151 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 152 4ZZ 0.00001 -0.00009 0.00000 0.00000 0.00000 153 4XY 0.00001 0.00001 -0.00002 0.00000 0.00000 154 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00007 0.00007 -0.00004 -0.00012 0.00000 157 2S 0.00035 -0.00045 0.00083 0.00142 0.00007 158 2PX 0.00123 0.00901 0.00164 0.00728 0.00014 159 2PY 0.00003 0.00101 -0.00014 0.00103 0.00006 160 2PZ 0.00305 0.00850 0.00147 0.00052 0.00010 161 3S 0.00288 0.00395 0.00267 0.00242 0.00053 162 3PX 0.00414 0.00968 0.00332 0.01446 0.00058 163 3PY 0.00013 0.00211 -0.00029 0.00219 0.00019 164 3PZ 0.00489 0.01513 0.00191 -0.00263 0.00044 165 4XX 0.00098 0.00079 0.00036 0.00083 -0.00001 166 4YY -0.00024 -0.00021 -0.00006 -0.00018 0.00000 167 4ZZ -0.00039 -0.00022 -0.00018 -0.00020 0.00000 168 4XY 0.00001 0.00007 0.00006 0.00006 -0.00001 169 4XZ 0.00013 0.00027 0.00005 0.00002 -0.00001 170 4YZ 0.00002 0.00012 0.00001 0.00000 -0.00001 171 21 H 1S -0.00131 -0.00214 0.00004 -0.00123 0.00001 172 2S -0.00750 -0.00688 0.00016 -0.00698 0.00007 173 22 C 1S 0.00000 0.00001 -0.00001 0.00001 0.00000 174 2S -0.00014 -0.00023 -0.00008 -0.00015 0.00000 175 2PX 0.00019 -0.00038 0.00076 -0.00006 0.00000 176 2PY -0.00020 -0.00073 -0.00006 -0.00054 0.00000 177 2PZ -0.00005 -0.00050 0.00028 0.00000 0.00000 178 3S -0.00050 -0.00097 -0.00001 0.00042 0.00006 179 3PX -0.00052 -0.00112 0.00119 -0.00113 0.00010 180 3PY -0.00125 -0.00018 -0.00085 -0.00026 -0.00010 181 3PZ 0.00024 -0.00219 0.00119 -0.00010 0.00011 182 4XX -0.00001 -0.00003 0.00001 -0.00001 0.00000 183 4YY 0.00003 0.00001 0.00002 0.00001 0.00000 184 4ZZ -0.00001 0.00001 -0.00003 0.00000 0.00000 185 4XY 0.00001 0.00008 0.00004 0.00006 0.00000 186 4XZ 0.00001 -0.00002 0.00002 0.00000 0.00000 187 4YZ 0.00002 0.00008 0.00003 0.00001 0.00000 188 23 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 189 2S 0.00026 0.00059 0.00004 0.00065 0.00000 11 12 13 14 15 11 4YY 0.00182 12 4ZZ -0.00025 0.00145 13 4XY 0.00000 0.00000 0.00050 14 4XZ 0.00000 0.00000 0.00000 0.00080 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069 16 2 H 1S 0.00734 -0.00119 0.00026 0.00001 0.00009 17 2S 0.00672 -0.00309 0.00006 0.00000 0.00001 18 3 C 1S 0.00002 0.00000 -0.00007 -0.00012 -0.00006 19 2S -0.00043 -0.00017 0.00081 0.00120 0.00064 20 2PX -0.00026 0.00038 0.00030 0.00041 0.00119 21 2PY -0.00022 0.00015 -0.00002 0.00092 -0.00001 22 2PZ -0.00017 -0.00069 0.00115 0.00003 0.00007 23 3S -0.00156 0.00065 0.00020 0.00042 0.00019 24 3PX -0.00032 0.00156 0.00000 -0.00002 0.00017 25 3PY -0.00043 -0.00022 0.00000 0.00017 -0.00001 26 3PZ -0.00019 -0.00119 0.00014 0.00003 0.00003 27 4XX -0.00005 0.00005 -0.00003 -0.00002 0.00000 28 4YY 0.00004 -0.00005 0.00000 -0.00004 0.00000 29 4ZZ -0.00005 0.00001 -0.00004 0.00001 -0.00002 30 4XY 0.00000 -0.00010 0.00001 -0.00002 0.00000 31 4XZ -0.00010 0.00001 0.00000 0.00004 0.00000 32 4YZ 0.00000 -0.00002 0.00001 0.00001 0.00000 33 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00003 0.00000 0.00001 0.00000 0.00001 35 2PX 0.00001 0.00001 0.00000 0.00000 0.00001 36 2PY 0.00013 -0.00001 0.00006 0.00000 0.00004 37 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 38 3S 0.00045 -0.00015 0.00010 -0.00001 0.00005 39 3PX 0.00004 0.00013 0.00000 -0.00001 0.00005 40 3PY 0.00068 -0.00026 0.00012 0.00000 0.00006 41 3PZ -0.00003 -0.00009 0.00003 0.00001 0.00000 42 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00002 0.00000 0.00000 0.00000 0.00000 54 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 55 3PY -0.00003 -0.00001 0.00000 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00001 -0.00009 -0.00001 -0.00002 -0.00004 66 2S -0.00028 0.00176 0.00008 0.00027 0.00074 67 2PX -0.00003 0.00055 0.00002 0.00060 0.00018 68 2PY -0.00005 0.00117 0.00000 0.00016 0.00007 69 2PZ -0.00044 -0.00018 0.00024 0.00038 0.00131 70 3S -0.00145 0.00323 0.00007 0.00014 0.00037 71 3PX -0.00005 0.00035 0.00002 0.00049 0.00004 72 3PY -0.00035 0.00083 0.00000 0.00003 0.00016 73 3PZ -0.00084 0.00000 0.00007 0.00004 0.00019 74 4XX -0.00001 0.00001 0.00000 -0.00001 -0.00003 75 4YY 0.00002 -0.00009 0.00000 -0.00001 0.00000 76 4ZZ -0.00006 0.00007 0.00000 -0.00002 -0.00002 77 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 78 4XZ -0.00001 -0.00007 0.00001 -0.00006 0.00001 79 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 81 2S -0.00014 -0.00022 -0.00001 0.00032 -0.00002 82 9 H 1S 0.00000 0.00013 0.00000 0.00002 0.00000 83 2S -0.00013 0.00070 0.00000 0.00009 -0.00003 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 0.00000 0.00000 0.00000 0.00001 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00006 -0.00002 0.00000 0.00000 0.00005 88 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 89 3S 0.00027 -0.00011 0.00000 0.00000 0.00007 90 3PX 0.00002 0.00000 0.00001 -0.00001 0.00000 91 3PY 0.00059 -0.00030 0.00000 -0.00001 0.00018 92 3PZ -0.00001 0.00002 0.00000 0.00000 0.00001 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00001 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 103 13 H 1S -0.00001 0.00005 0.00000 0.00004 0.00000 104 2S -0.00033 0.00061 -0.00002 0.00007 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00000 0.00001 0.00007 0.00001 158 2PX -0.00003 0.00002 0.00007 0.00022 0.00003 159 2PY 0.00000 0.00001 0.00000 0.00005 0.00000 160 2PZ 0.00000 -0.00001 0.00004 0.00004 0.00001 161 3S -0.00030 0.00002 0.00006 0.00020 0.00000 162 3PX -0.00029 0.00012 0.00008 0.00030 0.00007 163 3PY 0.00001 -0.00006 0.00001 0.00010 0.00000 164 3PZ -0.00011 -0.00003 0.00009 0.00003 0.00000 165 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 172 2S -0.00005 0.00007 0.00000 0.00003 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00004 -0.00005 0.00000 0.00001 0.00001 179 3PX -0.00002 -0.00005 0.00002 0.00002 0.00000 180 3PY 0.00006 0.00001 0.00000 -0.00001 0.00001 181 3PZ -0.00001 -0.00003 0.00001 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21712 17 2S 0.11481 0.16355 18 3 C 1S 0.00000 0.00017 2.05281 19 2S -0.00016 -0.00235 -0.01340 0.32265 20 2PX -0.00018 -0.00240 0.00000 0.00000 0.37619 21 2PY -0.00044 -0.00628 0.00000 0.00000 0.00000 22 2PZ -0.00007 -0.00033 0.00000 0.00000 0.00000 23 3S -0.00434 -0.01432 -0.03015 0.20198 0.00000 24 3PX -0.00163 -0.00559 0.00000 0.00000 0.10028 25 3PY -0.00081 -0.00279 0.00000 0.00000 0.00000 26 3PZ -0.00046 -0.00005 0.00000 0.00000 0.00000 27 4XX -0.00001 -0.00027 -0.00116 -0.00602 0.00000 28 4YY 0.00008 0.00090 -0.00135 -0.00210 0.00000 29 4ZZ -0.00001 -0.00022 -0.00123 -0.00449 0.00000 30 4XY 0.00004 0.00009 0.00000 0.00000 0.00000 31 4XZ -0.00001 -0.00008 0.00000 0.00000 0.00000 32 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 0.00000 -0.00048 0.00000 34 2S 0.00000 0.00013 -0.00048 0.00983 0.00000 35 2PX 0.00000 0.00002 0.00000 0.00000 0.01252 36 2PY 0.00000 0.00051 -0.00260 0.04013 0.00000 37 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 38 3S 0.00014 0.00214 -0.00020 0.01186 0.00000 39 3PX 0.00000 0.00013 0.00000 0.00000 0.02372 40 3PY 0.00031 0.00379 -0.00168 0.02394 0.00000 41 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 0.00000 -0.00044 0.00000 43 4YY 0.00000 -0.00001 -0.00026 0.00350 0.00000 44 4ZZ 0.00000 0.00000 0.00000 -0.00045 0.00000 45 4XY 0.00000 -0.00001 0.00000 0.00000 0.00200 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00002 0.00000 -0.00009 0.00000 50 2PX 0.00000 0.00000 0.00000 -0.00010 0.00001 51 2PY 0.00000 0.00006 0.00000 -0.00024 -0.00003 52 2PZ 0.00000 0.00000 0.00000 -0.00006 -0.00007 53 3S 0.00000 0.00020 0.00003 -0.00116 -0.00125 54 3PX 0.00000 0.00005 0.00003 -0.00083 -0.00001 55 3PY -0.00003 -0.00011 0.00004 -0.00145 -0.00065 56 3PZ 0.00000 0.00001 0.00004 -0.00057 -0.00109 57 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 58 4YY 0.00000 0.00000 0.00000 0.00003 0.00001 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00013 0.00002 65 7 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 66 2S -0.00013 -0.00253 0.00000 -0.00004 -0.00004 67 2PX -0.00001 -0.00015 0.00000 -0.00007 -0.00001 68 2PY -0.00030 -0.00466 0.00000 0.00000 0.00000 69 2PZ -0.00026 -0.00434 0.00000 -0.00017 -0.00030 70 3S -0.00394 -0.01577 0.00003 -0.00072 -0.00009 71 3PX -0.00009 -0.00032 0.00004 -0.00064 -0.00002 72 3PY -0.00091 -0.00549 0.00000 0.00003 0.00001 73 3PZ -0.00268 -0.00905 0.00012 -0.00211 -0.00313 74 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 75 4YY 0.00005 0.00068 0.00000 0.00000 0.00000 76 4ZZ -0.00001 -0.00039 0.00000 0.00000 0.00003 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00000 79 4YZ 0.00005 0.00010 0.00000 0.00000 0.00000 80 8 H 1S -0.00001 -0.00029 0.00000 0.00000 0.00000 81 2S -0.00045 0.00004 0.00000 0.00015 0.00002 82 9 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 83 2S -0.00019 -0.00046 0.00000 -0.00007 0.00009 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00007 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00031 0.00000 0.00000 -0.00002 88 2PZ 0.00000 0.00005 0.00000 -0.00001 0.00001 89 3S 0.00008 0.00134 0.00002 -0.00039 -0.00012 90 3PX 0.00000 0.00003 0.00000 -0.00005 0.00002 91 3PY 0.00026 0.00313 0.00001 -0.00021 -0.00047 92 3PZ 0.00000 0.00018 0.00002 -0.00030 0.00034 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00012 0.00000 0.00001 -0.00002 103 13 H 1S -0.00001 -0.00097 -0.00203 0.03114 0.02930 104 2S -0.00090 -0.00558 -0.00130 0.01232 0.01958 105 14 H 1S 0.00000 0.00000 0.00000 -0.00017 -0.00007 106 2S 0.00000 -0.00013 0.00020 -0.00270 -0.00102 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 113 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00001 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 -0.00001 0.00000 0.00000 0.00001 133 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00007 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00071 0.00000 0.00000 0.00001 147 3PX -0.00003 0.00028 0.00000 0.00001 0.00002 148 3PY -0.00001 0.00031 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 150 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 151 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 157 2S -0.00001 -0.00029 0.00000 -0.00001 -0.00008 158 2PX -0.00003 -0.00105 0.00000 -0.00007 -0.00020 159 2PY -0.00003 -0.00093 0.00000 0.00000 0.00000 160 2PZ 0.00000 -0.00033 0.00000 0.00000 -0.00001 161 3S -0.00101 -0.00560 0.00002 -0.00048 -0.00262 162 3PX -0.00090 -0.00370 0.00009 -0.00106 -0.00088 163 3PY 0.00043 0.00128 0.00000 0.00000 0.00000 164 3PZ -0.00029 -0.00189 0.00000 -0.00014 -0.00047 165 4XX 0.00000 -0.00005 0.00000 0.00000 0.00005 166 4YY 0.00000 0.00010 0.00000 0.00000 0.00000 167 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 169 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 171 21 H 1S -0.00001 -0.00034 0.00000 0.00000 -0.00003 172 2S -0.00032 -0.00070 0.00000 -0.00010 -0.00092 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00002 0.00000 0.00000 -0.00001 175 2PX 0.00000 0.00001 0.00000 -0.00001 -0.00008 176 2PY 0.00000 0.00007 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00001 0.00000 0.00000 -0.00001 178 3S 0.00003 0.00069 0.00001 -0.00016 -0.00112 179 3PX -0.00001 0.00007 0.00001 -0.00037 -0.00272 180 3PY 0.00006 0.00084 0.00000 -0.00005 0.00087 181 3PZ 0.00000 0.00009 0.00000 -0.00002 -0.00031 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00005 0.00000 0.00000 0.00017 21 22 23 24 25 21 2PY 0.41170 22 2PZ 0.00000 0.38735 23 3S 0.00000 0.00000 0.25658 24 3PX 0.00000 0.00000 0.00000 0.11424 25 3PY 0.07898 0.00000 0.00000 0.00000 0.06130 26 3PZ 0.00000 0.10136 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00336 0.00000 0.00000 28 4YY 0.00000 0.00000 -0.00179 0.00000 0.00000 29 4ZZ 0.00000 0.00000 -0.00184 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 C 1S -0.00260 0.00000 -0.00020 0.00000 -0.00168 34 2S 0.04013 0.00000 0.01186 0.00000 0.02394 35 2PX 0.00000 0.00000 0.00000 0.02372 0.00000 36 2PY 0.09631 0.00000 0.03133 0.00000 0.01764 37 2PZ 0.00000 0.01027 0.00000 0.00000 0.00000 38 3S 0.03132 0.00000 -0.00808 0.00000 0.01027 39 3PX 0.00000 0.00000 0.00000 0.03718 0.00000 40 3PY 0.01764 0.00000 0.01027 0.00000 0.00165 41 3PZ 0.00000 0.01949 0.00000 0.00000 0.00000 42 4XX -0.00107 0.00000 -0.00151 0.00000 -0.00160 43 4YY 0.00205 0.00000 0.00390 0.00000 0.00105 44 4ZZ -0.00108 0.00000 -0.00126 0.00000 -0.00109 45 4XY 0.00000 0.00000 0.00000 0.00085 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00211 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 -0.00004 -0.00008 0.00010 49 2S -0.00031 -0.00006 -0.00114 0.00063 -0.00277 50 2PX -0.00025 -0.00010 0.00126 -0.00036 0.00122 51 2PY -0.00052 -0.00004 -0.00555 -0.00009 -0.00557 52 2PZ -0.00011 0.00000 0.00040 -0.00007 -0.00030 53 3S -0.00159 -0.00089 -0.00134 -0.00107 -0.00401 54 3PX -0.00122 -0.00095 0.00418 -0.00228 0.00340 55 3PY 0.00079 -0.00029 -0.00734 -0.00088 -0.00181 56 3PZ -0.00153 -0.00024 -0.00093 -0.00202 -0.00272 57 4XX -0.00001 0.00001 -0.00005 -0.00017 -0.00005 58 4YY 0.00013 0.00000 0.00045 0.00004 0.00068 59 4ZZ -0.00001 0.00000 -0.00015 0.00013 -0.00026 60 4XY 0.00006 0.00001 0.00010 0.00000 0.00012 61 4XZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 62 4YZ 0.00004 0.00000 0.00005 0.00005 0.00006 63 6 H 1S 0.00000 0.00000 0.00014 0.00000 0.00031 64 2S 0.00051 0.00001 0.00214 0.00013 0.00379 65 7 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 66 2S 0.00000 -0.00017 -0.00038 0.00021 -0.00003 67 2PX 0.00000 -0.00021 -0.00079 0.00012 -0.00007 68 2PY 0.00000 0.00000 -0.00002 -0.00002 0.00018 69 2PZ 0.00000 -0.00023 0.00011 -0.00019 -0.00012 70 3S 0.00002 -0.00374 0.00222 0.00333 -0.00013 71 3PX -0.00002 -0.00097 -0.00090 0.00003 -0.00011 72 3PY 0.00012 0.00009 0.00008 -0.00004 0.00091 73 3PZ 0.00004 -0.00191 0.00227 -0.00113 -0.00011 74 4XX 0.00000 0.00002 0.00007 -0.00006 0.00001 75 4YY 0.00000 0.00000 -0.00007 -0.00005 0.00000 76 4ZZ 0.00000 -0.00001 0.00002 0.00023 -0.00001 77 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 78 4XZ 0.00000 0.00007 0.00007 -0.00003 0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 80 8 H 1S 0.00000 0.00000 0.00005 -0.00002 0.00004 81 2S 0.00002 0.00040 0.00087 -0.00066 0.00043 82 9 H 1S 0.00000 -0.00001 -0.00013 0.00008 -0.00001 83 2S 0.00000 -0.00047 -0.00114 0.00025 -0.00006 84 10 C 1S 0.00000 0.00000 0.00001 0.00000 0.00001 85 2S 0.00000 -0.00001 -0.00037 0.00008 -0.00019 86 2PX 0.00000 -0.00001 -0.00011 0.00006 -0.00031 87 2PY 0.00001 0.00000 -0.00022 -0.00036 0.00008 88 2PZ -0.00002 -0.00003 -0.00141 -0.00004 -0.00080 89 3S -0.00036 -0.00033 -0.00429 -0.00060 -0.00231 90 3PX -0.00003 -0.00011 -0.00050 0.00001 -0.00074 91 3PY 0.00009 0.00008 -0.00144 -0.00139 0.00003 92 3PZ -0.00074 -0.00039 -0.00501 0.00022 -0.00236 93 4XX 0.00000 0.00000 0.00004 0.00001 0.00003 94 4YY 0.00000 0.00000 0.00002 0.00001 0.00003 95 4ZZ 0.00000 0.00000 -0.00005 -0.00002 -0.00008 96 4XY 0.00000 0.00000 -0.00001 0.00000 0.00001 97 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 98 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 99 11 H 1S 0.00000 0.00000 0.00001 0.00001 0.00002 100 2S 0.00001 -0.00001 0.00034 0.00028 0.00037 101 12 H 1S 0.00000 0.00000 0.00004 0.00000 -0.00002 102 2S -0.00001 0.00011 0.00057 -0.00013 -0.00023 103 13 H 1S 0.02469 0.04423 0.04488 0.00941 0.01071 104 2S 0.01589 0.03013 0.03977 0.00698 0.00826 105 14 H 1S -0.00056 -0.00007 -0.00415 0.00028 -0.00325 106 2S -0.00826 -0.00141 -0.01709 0.00085 -0.01373 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00002 -0.00006 0.00001 113 3PX 0.00000 0.00000 -0.00001 -0.00002 0.00001 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 -0.00001 -0.00006 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00001 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 -0.00002 -0.00005 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00004 0.00014 0.00002 132 3PX 0.00000 0.00000 0.00011 0.00056 0.00009 133 3PY 0.00000 0.00000 0.00004 0.00008 0.00001 134 3PZ 0.00000 0.00000 -0.00001 -0.00005 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 143 2PX 0.00000 0.00000 0.00001 0.00002 0.00001 144 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 145 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 146 3S 0.00000 0.00000 0.00003 0.00041 0.00004 147 3PX 0.00000 0.00000 0.00019 0.00052 0.00010 148 3PY 0.00000 0.00000 -0.00006 -0.00007 0.00001 149 3PZ 0.00000 0.00000 -0.00007 -0.00007 -0.00001 150 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 151 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00003 0.00014 0.00000 157 2S 0.00000 0.00000 -0.00075 -0.00283 0.00000 158 2PX 0.00000 0.00000 0.00008 -0.00272 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 -0.00011 160 2PZ 0.00000 -0.00001 -0.00009 -0.00027 0.00000 161 3S 0.00000 -0.00017 -0.00106 -0.01259 0.00000 162 3PX 0.00000 0.00001 -0.00163 -0.00537 0.00000 163 3PY -0.00006 0.00000 0.00000 -0.00001 -0.00011 164 3PZ 0.00000 -0.00013 -0.00012 -0.00116 0.00000 165 4XX 0.00000 0.00000 -0.00007 0.00049 0.00000 166 4YY 0.00000 0.00000 0.00002 -0.00008 0.00000 167 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00004 169 4XZ 0.00000 0.00000 0.00001 0.00003 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 -0.00001 -0.00013 -0.00128 0.00002 172 2S 0.00006 -0.00013 0.00017 -0.00244 0.00037 173 22 C 1S 0.00000 0.00000 0.00000 0.00004 0.00001 174 2S 0.00000 0.00000 0.00002 -0.00072 -0.00011 175 2PX -0.00001 -0.00001 -0.00080 -0.00360 -0.00061 176 2PY 0.00000 0.00000 0.00003 0.00026 -0.00001 177 2PZ 0.00000 0.00000 -0.00005 -0.00035 -0.00003 178 3S -0.00012 -0.00009 -0.00180 -0.00690 -0.00140 179 3PX -0.00029 -0.00024 -0.00277 -0.01054 -0.00186 180 3PY 0.00001 0.00008 0.00000 0.00395 -0.00003 181 3PZ -0.00005 0.00038 -0.00046 -0.00166 -0.00023 182 4XX 0.00000 0.00000 -0.00001 0.00004 -0.00001 183 4YY 0.00000 0.00000 -0.00001 -0.00005 0.00000 184 4ZZ 0.00000 0.00000 0.00001 0.00004 0.00000 185 4XY 0.00000 0.00000 0.00000 -0.00002 0.00001 186 4XZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 187 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00001 0.00004 0.00002 189 2S -0.00001 0.00005 0.00013 0.00134 0.00026 26 27 28 29 30 26 3PZ 0.10691 27 4XX 0.00000 0.00089 28 4YY 0.00000 -0.00009 0.00109 29 4ZZ 0.00000 0.00008 -0.00004 0.00083 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00099 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 -0.00026 0.00000 0.00000 34 2S 0.00000 -0.00044 0.00350 -0.00045 0.00000 35 2PX 0.00000 0.00000 0.00000 0.00000 0.00200 36 2PY 0.00000 -0.00107 0.00205 -0.00108 0.00000 37 2PZ 0.01950 0.00000 0.00000 0.00000 0.00000 38 3S 0.00000 -0.00151 0.00390 -0.00126 0.00000 39 3PX 0.00000 0.00000 0.00000 0.00000 0.00085 40 3PY 0.00000 -0.00160 0.00105 -0.00109 0.00000 41 3PZ 0.02987 0.00000 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00001 -0.00003 0.00001 0.00000 43 4YY 0.00000 -0.00003 -0.00008 -0.00004 0.00000 44 4ZZ 0.00000 0.00001 -0.00004 0.00002 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 -0.00012 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00093 0.00000 0.00000 0.00000 0.00000 48 5 C 1S -0.00005 0.00000 0.00000 0.00000 0.00000 49 2S -0.00014 0.00000 0.00002 0.00000 0.00002 50 2PX 0.00002 0.00000 0.00001 0.00000 0.00000 51 2PY 0.00005 0.00000 0.00006 0.00000 0.00006 52 2PZ -0.00055 0.00000 0.00002 0.00000 0.00003 53 3S 0.00039 -0.00001 0.00010 0.00004 0.00015 54 3PX -0.00078 0.00009 -0.00007 -0.00002 0.00001 55 3PY 0.00071 0.00001 0.00013 0.00001 0.00015 56 3PZ -0.00304 -0.00006 0.00006 0.00005 0.00010 57 4XX 0.00021 0.00000 0.00000 0.00000 0.00000 58 4YY -0.00003 0.00000 0.00000 0.00000 0.00000 59 4ZZ -0.00009 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00000 -0.00001 0.00000 -0.00001 65 7 C 1S 0.00014 0.00000 0.00000 0.00000 0.00000 66 2S -0.00210 0.00000 0.00000 0.00001 0.00000 67 2PX -0.00211 0.00000 0.00000 0.00002 0.00000 68 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00052 0.00000 0.00000 0.00006 0.00000 70 3S -0.01007 0.00009 -0.00011 0.00018 0.00000 71 3PX -0.00262 0.00000 -0.00003 0.00016 0.00000 72 3PY 0.00015 0.00000 0.00000 0.00000 -0.00003 73 3PZ 0.00159 0.00000 -0.00013 0.00050 -0.00001 74 4XX 0.00026 0.00000 0.00000 0.00000 0.00000 75 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 76 4ZZ -0.00019 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00029 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00014 0.00000 0.00000 0.00000 0.00000 81 2S 0.00250 -0.00001 0.00000 -0.00001 0.00000 82 9 H 1S -0.00094 0.00000 0.00000 0.00000 0.00000 83 2S -0.00368 0.00002 0.00000 -0.00004 0.00000 84 10 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 85 2S -0.00054 0.00000 0.00000 0.00000 0.00000 86 2PX -0.00012 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00011 0.00000 0.00000 0.00000 0.00000 88 2PZ -0.00142 0.00000 0.00000 0.00000 0.00000 89 3S -0.00141 -0.00002 0.00003 0.00003 0.00000 90 3PX -0.00025 -0.00001 0.00000 0.00001 0.00000 91 3PY 0.00078 -0.00002 0.00004 -0.00002 0.00000 92 3PZ -0.00298 0.00001 -0.00002 0.00003 -0.00003 93 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 94 4YY -0.00006 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 96 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 97 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00009 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00012 0.00000 0.00000 0.00000 0.00000 102 2S 0.00167 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.01900 -0.00018 -0.00076 0.00104 0.00139 104 2S 0.01793 0.00055 -0.00124 0.00199 0.00032 105 14 H 1S 0.00017 0.00000 0.00002 0.00000 0.00003 106 2S -0.00029 0.00012 -0.00016 0.00013 0.00015 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S -0.00001 0.00000 0.00000 0.00000 0.00000 132 3PX -0.00005 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 134 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00005 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 148 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 157 2S -0.00009 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00030 0.00004 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00006 0.00000 0.00000 0.00000 0.00000 161 3S -0.00088 0.00011 -0.00004 0.00000 0.00000 162 3PX -0.00031 0.00058 -0.00013 -0.00015 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00003 164 3PZ 0.00099 0.00007 -0.00001 -0.00001 0.00000 165 4XX 0.00008 0.00000 0.00000 0.00000 0.00000 166 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00054 0.00000 0.00000 0.00000 0.00000 172 2S -0.00134 -0.00007 0.00001 0.00004 -0.00002 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00008 0.00000 0.00000 0.00000 0.00000 175 2PX -0.00027 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00032 0.00000 0.00000 0.00000 0.00000 178 3S -0.00056 0.00001 0.00001 -0.00001 -0.00002 179 3PX -0.00111 0.00002 -0.00001 0.00000 0.00002 180 3PY 0.00035 -0.00001 0.00001 0.00000 0.00000 181 3PZ 0.00224 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 189 2S 0.00051 0.00001 0.00000 0.00000 -0.00001 31 32 33 34 35 31 4XZ 0.00070 32 4YZ 0.00000 0.00115 33 4 C 1S 0.00000 0.00000 2.05281 34 2S 0.00000 0.00000 -0.01340 0.32266 35 2PX 0.00000 0.00000 0.00000 0.00000 0.37618 36 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00211 0.00000 0.00000 0.00000 38 3S 0.00000 0.00000 -0.03015 0.20198 0.00000 39 3PX 0.00000 0.00000 0.00000 0.00000 0.10027 40 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 3PZ 0.00000 0.00093 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00116 -0.00602 0.00000 43 4YY 0.00000 0.00000 -0.00135 -0.00210 0.00000 44 4ZZ 0.00000 0.00000 -0.00123 -0.00449 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 -0.00020 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 -0.00057 -0.00140 49 2S 0.00000 0.00001 -0.00053 0.01123 0.02027 50 2PX 0.00000 0.00005 -0.00132 0.02036 0.00211 51 2PY 0.00000 0.00002 -0.00062 0.00864 0.01699 52 2PZ 0.00000 0.00000 -0.00089 0.01336 0.03195 53 3S 0.00001 0.00009 -0.00052 0.01124 0.02305 54 3PX 0.00000 0.00017 -0.00090 0.01201 0.00115 55 3PY 0.00000 0.00005 -0.00052 0.00619 0.00725 56 3PZ 0.00000 0.00002 -0.00035 0.00406 0.01357 57 4XX 0.00000 0.00000 -0.00004 0.00053 -0.00101 58 4YY 0.00000 0.00000 0.00002 -0.00043 -0.00026 59 4ZZ 0.00000 0.00000 0.00000 -0.00017 0.00038 60 4XY 0.00000 0.00000 -0.00007 0.00080 0.00030 61 4XZ 0.00000 0.00000 -0.00012 0.00120 0.00041 62 4YZ 0.00000 0.00000 -0.00006 0.00064 0.00119 63 6 H 1S 0.00000 0.00000 0.00000 -0.00016 -0.00018 64 2S 0.00000 0.00000 0.00017 -0.00235 -0.00240 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 69 2PZ 0.00005 0.00000 0.00000 -0.00001 0.00001 70 3S 0.00007 0.00000 0.00002 -0.00039 -0.00012 71 3PX 0.00001 0.00000 0.00000 -0.00005 0.00002 72 3PY 0.00000 -0.00001 0.00001 -0.00021 -0.00047 73 3PZ 0.00018 0.00000 0.00002 -0.00030 0.00034 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 -0.00001 0.00000 0.00001 -0.00002 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 -0.00004 -0.00004 86 2PX 0.00000 0.00000 0.00000 -0.00007 -0.00001 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 -0.00017 -0.00030 89 3S -0.00001 -0.00003 0.00003 -0.00072 -0.00009 90 3PX 0.00000 -0.00001 0.00004 -0.00064 -0.00002 91 3PY -0.00002 0.00001 0.00000 0.00003 0.00001 92 3PZ 0.00000 -0.00001 0.00012 -0.00211 -0.00313 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00003 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00015 0.00002 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 -0.00007 0.00009 103 13 H 1S 0.00183 0.00209 0.00000 -0.00017 -0.00007 104 2S 0.00031 0.00048 0.00020 -0.00270 -0.00102 105 14 H 1S 0.00000 0.00005 -0.00203 0.03114 0.02930 106 2S 0.00000 0.00023 -0.00130 0.01232 0.01958 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00001 132 3PX 0.00000 0.00000 0.00000 0.00001 0.00002 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 158 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00008 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 161 3S 0.00000 0.00000 0.00001 -0.00016 -0.00111 162 3PX 0.00001 0.00000 0.00001 -0.00037 -0.00272 163 3PY 0.00000 0.00000 0.00000 -0.00005 0.00087 164 3PZ 0.00001 0.00000 0.00000 -0.00002 -0.00031 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00017 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 -0.00001 -0.00008 175 2PX 0.00000 0.00000 0.00000 -0.00007 -0.00020 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 178 3S 0.00000 0.00000 0.00002 -0.00048 -0.00262 179 3PX 0.00000 0.00000 0.00009 -0.00106 -0.00088 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 -0.00014 -0.00047 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00005 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 189 2S 0.00000 0.00000 0.00000 -0.00010 -0.00092 36 37 38 39 40 36 2PY 0.41171 37 2PZ 0.00000 0.38735 38 3S 0.00000 0.00000 0.25659 39 3PX 0.00000 0.00000 0.00000 0.11421 40 3PY 0.07898 0.00000 0.00000 0.00000 0.06130 41 3PZ 0.00000 0.10137 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00336 0.00000 0.00000 43 4YY 0.00000 0.00000 -0.00179 0.00000 0.00000 44 4ZZ 0.00000 0.00000 -0.00185 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S -0.00060 -0.00088 0.00096 -0.00030 -0.00034 49 2S 0.00923 0.01268 0.00473 0.01021 0.00243 50 2PX 0.01743 0.03756 0.00972 0.00201 0.01163 51 2PY -0.00046 0.00690 0.01163 0.00727 0.00109 52 2PZ 0.00914 0.00069 0.00546 0.01121 0.00378 53 3S 0.00561 0.01237 -0.02027 0.01071 -0.00089 54 3PX 0.00771 0.01954 -0.00120 0.01228 0.00969 55 3PY -0.00014 0.00223 0.00445 0.00355 0.00215 56 3PZ 0.00383 0.00205 -0.00160 0.00865 0.00030 57 4XX 0.00076 0.00131 0.00117 -0.00155 0.00070 58 4YY -0.00022 -0.00017 -0.00156 -0.00032 -0.00043 59 4ZZ 0.00015 -0.00069 0.00065 0.00156 -0.00022 60 4XY -0.00002 0.00115 0.00020 0.00000 0.00000 61 4XZ 0.00092 0.00003 0.00042 -0.00002 0.00017 62 4YZ -0.00001 0.00007 0.00019 0.00017 -0.00001 63 6 H 1S -0.00044 -0.00007 -0.00434 -0.00163 -0.00081 64 2S -0.00628 -0.00033 -0.01432 -0.00559 -0.00279 65 7 C 1S 0.00000 0.00000 0.00001 0.00000 0.00001 66 2S 0.00000 -0.00001 -0.00037 0.00008 -0.00019 67 2PX 0.00000 -0.00001 -0.00011 0.00006 -0.00031 68 2PY 0.00001 0.00000 -0.00022 -0.00036 0.00008 69 2PZ -0.00002 -0.00003 -0.00141 -0.00004 -0.00080 70 3S -0.00036 -0.00033 -0.00429 -0.00060 -0.00231 71 3PX -0.00003 -0.00011 -0.00050 0.00001 -0.00074 72 3PY 0.00009 0.00008 -0.00144 -0.00139 0.00003 73 3PZ -0.00074 -0.00039 -0.00501 0.00022 -0.00236 74 4XX 0.00000 0.00000 0.00004 0.00001 0.00003 75 4YY 0.00000 0.00000 0.00002 0.00001 0.00003 76 4ZZ 0.00000 0.00000 -0.00005 -0.00002 -0.00008 77 4XY 0.00000 0.00000 -0.00001 0.00000 0.00001 78 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 79 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 80 8 H 1S 0.00000 0.00000 0.00001 0.00001 0.00002 81 2S 0.00001 -0.00001 0.00034 0.00028 0.00037 82 9 H 1S 0.00000 0.00000 0.00004 0.00000 -0.00002 83 2S -0.00001 0.00011 0.00057 -0.00013 -0.00023 84 10 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 85 2S 0.00000 -0.00017 -0.00038 0.00021 -0.00003 86 2PX 0.00000 -0.00021 -0.00079 0.00012 -0.00006 87 2PY 0.00000 0.00000 -0.00002 -0.00002 0.00018 88 2PZ 0.00000 -0.00023 0.00011 -0.00020 -0.00012 89 3S 0.00002 -0.00374 0.00222 0.00333 -0.00013 90 3PX -0.00002 -0.00097 -0.00090 0.00003 -0.00011 91 3PY 0.00012 0.00009 0.00008 -0.00004 0.00091 92 3PZ 0.00004 -0.00191 0.00227 -0.00114 -0.00011 93 4XX 0.00000 0.00002 0.00007 -0.00006 0.00001 94 4YY 0.00000 0.00000 -0.00007 -0.00005 0.00000 95 4ZZ 0.00000 -0.00001 0.00002 0.00023 -0.00001 96 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 97 4XZ 0.00000 0.00007 0.00007 -0.00003 0.00001 98 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 99 11 H 1S 0.00000 0.00000 0.00005 -0.00002 0.00004 100 2S 0.00002 0.00040 0.00087 -0.00066 0.00043 101 12 H 1S 0.00000 -0.00001 -0.00013 0.00008 -0.00001 102 2S 0.00000 -0.00047 -0.00114 0.00025 -0.00006 103 13 H 1S -0.00056 -0.00007 -0.00415 0.00028 -0.00325 104 2S -0.00825 -0.00141 -0.01709 0.00085 -0.01372 105 14 H 1S 0.02471 0.04420 0.04487 0.00941 0.01072 106 2S 0.01590 0.03011 0.03977 0.00698 0.00827 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00002 -0.00006 0.00001 113 3PX 0.00000 0.00000 -0.00001 -0.00002 0.00001 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 -0.00001 -0.00006 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00001 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 -0.00002 -0.00005 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 128 2PX 0.00000 0.00000 0.00001 0.00002 0.00001 129 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 130 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 131 3S 0.00000 0.00000 0.00003 0.00041 0.00004 132 3PX 0.00000 0.00000 0.00019 0.00052 0.00010 133 3PY 0.00000 0.00000 -0.00006 -0.00007 0.00001 134 3PZ 0.00000 0.00000 -0.00007 -0.00007 -0.00001 135 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 136 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00004 0.00014 0.00002 147 3PX 0.00000 0.00000 0.00011 0.00055 0.00009 148 3PY 0.00000 0.00000 0.00004 0.00008 0.00001 149 3PZ 0.00000 0.00000 -0.00001 -0.00005 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00004 0.00001 157 2S 0.00000 0.00000 0.00002 -0.00072 -0.00011 158 2PX -0.00001 -0.00001 -0.00080 -0.00360 -0.00061 159 2PY 0.00000 0.00000 0.00003 0.00026 -0.00001 160 2PZ 0.00000 0.00000 -0.00005 -0.00035 -0.00003 161 3S -0.00012 -0.00009 -0.00180 -0.00689 -0.00140 162 3PX -0.00029 -0.00024 -0.00276 -0.01053 -0.00186 163 3PY 0.00001 0.00008 0.00000 0.00395 -0.00003 164 3PZ -0.00005 0.00038 -0.00046 -0.00166 -0.00023 165 4XX 0.00000 0.00000 -0.00001 0.00004 -0.00001 166 4YY 0.00000 0.00000 -0.00001 -0.00005 0.00000 167 4ZZ 0.00000 0.00000 0.00001 0.00004 0.00000 168 4XY 0.00000 0.00000 0.00000 -0.00002 0.00001 169 4XZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 170 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 171 21 H 1S 0.00000 0.00000 0.00001 0.00004 0.00002 172 2S -0.00001 0.00005 0.00013 0.00134 0.00026 173 22 C 1S 0.00000 0.00000 0.00003 0.00014 0.00000 174 2S 0.00000 0.00000 -0.00075 -0.00283 0.00000 175 2PX 0.00000 0.00000 0.00008 -0.00272 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 -0.00011 177 2PZ 0.00000 -0.00001 -0.00009 -0.00027 0.00000 178 3S 0.00000 -0.00017 -0.00106 -0.01258 0.00000 179 3PX 0.00000 0.00001 -0.00163 -0.00537 0.00001 180 3PY -0.00006 0.00000 0.00000 -0.00001 -0.00011 181 3PZ 0.00000 -0.00013 -0.00012 -0.00116 0.00000 182 4XX 0.00000 0.00000 -0.00007 0.00049 0.00000 183 4YY 0.00000 0.00000 0.00002 -0.00008 0.00000 184 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 -0.00004 186 4XZ 0.00000 0.00000 0.00001 0.00003 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00001 -0.00013 -0.00128 0.00002 189 2S 0.00006 -0.00013 0.00017 -0.00243 0.00037 41 42 43 44 45 41 3PZ 0.10691 42 4XX 0.00000 0.00089 43 4YY 0.00000 -0.00009 0.00109 44 4ZZ 0.00000 0.00008 -0.00004 0.00083 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00099 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S 0.00043 -0.00003 0.00001 0.00000 -0.00008 49 2S 0.00222 0.00044 -0.00044 0.00006 0.00082 50 2PX 0.01563 -0.00079 -0.00030 0.00047 0.00025 51 2PY 0.00050 0.00069 -0.00024 0.00022 -0.00001 52 2PZ 0.00350 0.00099 -0.00034 -0.00053 0.00119 53 3S -0.00142 0.00122 -0.00081 -0.00050 0.00049 54 3PX 0.01468 -0.00115 0.00014 0.00084 -0.00001 55 3PY -0.00102 0.00051 -0.00057 -0.00022 -0.00001 56 3PZ 0.01109 0.00142 -0.00055 -0.00081 0.00025 57 4XX 0.00185 -0.00001 -0.00003 0.00001 0.00000 58 4YY -0.00019 -0.00005 0.00004 -0.00005 0.00000 59 4ZZ -0.00119 0.00005 -0.00005 0.00001 -0.00010 60 4XY 0.00014 -0.00003 0.00000 -0.00004 0.00001 61 4XZ 0.00003 -0.00002 -0.00004 0.00001 -0.00002 62 4YZ 0.00003 0.00000 0.00000 -0.00002 0.00000 63 6 H 1S -0.00046 -0.00001 0.00008 -0.00001 0.00004 64 2S -0.00005 -0.00027 0.00090 -0.00022 0.00009 65 7 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 66 2S -0.00054 0.00000 0.00000 0.00000 0.00000 67 2PX -0.00012 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00011 0.00000 0.00000 0.00000 0.00000 69 2PZ -0.00142 0.00000 0.00000 0.00000 0.00000 70 3S -0.00141 -0.00002 0.00003 0.00003 0.00000 71 3PX -0.00025 -0.00001 0.00000 0.00001 0.00000 72 3PY 0.00078 -0.00002 0.00004 -0.00002 0.00000 73 3PZ -0.00298 0.00001 -0.00002 0.00003 -0.00003 74 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 75 4YY -0.00006 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 77 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 78 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00009 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00012 0.00000 0.00000 0.00000 0.00000 83 2S 0.00166 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00014 0.00000 0.00000 0.00000 0.00000 85 2S -0.00210 0.00000 0.00000 0.00001 0.00000 86 2PX -0.00212 0.00000 0.00000 0.00002 0.00000 87 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00052 0.00000 0.00000 0.00006 0.00000 89 3S -0.01007 0.00009 -0.00011 0.00018 0.00000 90 3PX -0.00262 0.00000 -0.00003 0.00016 0.00000 91 3PY 0.00014 0.00000 0.00000 0.00000 -0.00003 92 3PZ 0.00159 0.00000 -0.00013 0.00050 -0.00001 93 4XX 0.00026 0.00000 0.00000 0.00000 0.00000 94 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 95 4ZZ -0.00019 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00029 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00014 0.00000 0.00000 0.00000 0.00000 100 2S 0.00250 -0.00001 0.00000 -0.00001 0.00000 101 12 H 1S -0.00094 0.00000 0.00000 0.00000 0.00000 102 2S -0.00368 0.00002 0.00000 -0.00004 0.00000 103 13 H 1S 0.00017 0.00000 0.00002 0.00000 0.00003 104 2S -0.00029 0.00012 -0.00016 0.00013 0.00015 105 14 H 1S 0.01899 -0.00018 -0.00076 0.00104 0.00139 106 2S 0.01792 0.00055 -0.00124 0.00199 0.00032 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S -0.00005 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 133 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 0.00000 0.00000 0.00000 0.00000 147 3PX -0.00005 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 149 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00008 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00027 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00032 0.00000 0.00000 0.00000 0.00000 161 3S -0.00056 0.00001 0.00001 -0.00001 -0.00002 162 3PX -0.00111 0.00002 -0.00001 0.00000 0.00002 163 3PY 0.00035 -0.00001 0.00001 0.00000 0.00000 164 3PZ 0.00224 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 172 2S 0.00051 0.00001 0.00000 0.00000 -0.00001 173 22 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 174 2S -0.00009 0.00000 0.00000 0.00000 0.00000 175 2PX -0.00030 0.00004 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ -0.00006 0.00000 0.00000 0.00000 0.00000 178 3S -0.00088 0.00012 -0.00004 0.00000 0.00000 179 3PX -0.00031 0.00058 -0.00013 -0.00015 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00003 181 3PZ 0.00099 0.00007 -0.00001 -0.00001 0.00000 182 4XX 0.00008 0.00000 0.00000 0.00000 0.00000 183 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00054 0.00000 0.00000 0.00000 0.00000 189 2S -0.00134 -0.00007 0.00001 0.00004 -0.00002 46 47 48 49 50 46 4XZ 0.00070 47 4YZ 0.00000 0.00115 48 5 C 1S -0.00009 -0.00006 2.05539 49 2S 0.00098 0.00068 -0.01307 0.32425 50 2PX 0.00038 0.00127 0.00000 0.00000 0.36208 51 2PY 0.00102 -0.00001 0.00000 0.00000 0.00000 52 2PZ -0.00006 0.00005 0.00000 0.00000 0.00000 53 3S 0.00026 0.00033 -0.03818 0.23929 0.00000 54 3PX -0.00001 0.00030 0.00000 0.00000 0.10855 55 3PY 0.00009 0.00003 0.00000 0.00000 0.00000 56 3PZ 0.00002 0.00004 0.00000 0.00000 0.00000 57 4XX 0.00001 -0.00008 -0.00091 -0.00868 0.00000 58 4YY -0.00010 0.00000 -0.00143 0.00094 0.00000 59 4ZZ 0.00001 -0.00002 -0.00110 -0.00513 0.00000 60 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 61 4XZ 0.00004 0.00001 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00002 -0.00195 0.03087 0.00198 64 2S -0.00008 0.00007 -0.00123 0.01240 0.00047 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 -0.00013 0.00000 69 2PZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 70 3S -0.00001 -0.00003 -0.00002 -0.00047 -0.00033 71 3PX 0.00000 -0.00001 0.00000 -0.00009 0.00016 72 3PY -0.00002 0.00001 0.00008 -0.00196 -0.00015 73 3PZ 0.00000 -0.00001 -0.00001 -0.00049 -0.00013 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00009 0.00011 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00008 0.00001 84 10 C 1S 0.00000 0.00000 0.00000 -0.00020 -0.00011 85 2S 0.00001 0.00000 -0.00021 0.00538 0.00222 86 2PX 0.00001 0.00000 -0.00009 0.00170 0.00027 87 2PY 0.00000 0.00000 -0.00020 0.00394 0.00071 88 2PZ 0.00005 0.00000 -0.00122 0.02452 0.00735 89 3S 0.00007 0.00000 0.00031 0.00613 0.00482 90 3PX 0.00001 0.00000 -0.00007 0.00173 0.00080 91 3PY 0.00000 -0.00001 -0.00031 0.00272 0.00068 92 3PZ 0.00018 0.00000 -0.00108 0.01931 0.00309 93 4XX 0.00000 0.00000 0.00000 -0.00029 0.00003 94 4YY 0.00000 0.00000 0.00000 -0.00018 -0.00003 95 4ZZ 0.00000 0.00000 -0.00008 0.00167 0.00056 96 4XY 0.00000 0.00000 0.00000 0.00007 0.00004 97 4XZ 0.00000 0.00000 -0.00002 0.00040 0.00051 98 4YZ 0.00000 0.00000 -0.00005 0.00085 0.00021 99 11 H 1S 0.00000 0.00000 0.00000 -0.00013 -0.00024 100 2S 0.00000 0.00000 0.00019 -0.00269 -0.00596 101 12 H 1S 0.00000 0.00000 0.00000 -0.00020 0.00001 102 2S -0.00001 -0.00001 0.00020 -0.00357 -0.00015 103 13 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 104 2S 0.00000 0.00023 0.00000 0.00013 0.00023 105 14 H 1S 0.00183 0.00209 0.00000 -0.00019 -0.00036 106 2S 0.00031 0.00048 0.00026 -0.00339 -0.00590 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00004 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00004 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 -0.00007 -0.00036 132 3PX 0.00000 0.00000 0.00001 -0.00036 -0.00226 133 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 134 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00024 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 158 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 160 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 161 3S 0.00000 0.00000 0.00000 -0.00040 -0.00020 162 3PX 0.00000 0.00000 0.00002 -0.00049 -0.00020 163 3PY 0.00000 0.00000 -0.00001 -0.00012 -0.00030 164 3PZ 0.00000 0.00000 0.00000 -0.00036 -0.00039 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00002 0.00004 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 174 2S 0.00000 0.00000 0.00000 -0.00022 0.00045 175 2PX 0.00000 0.00000 0.00000 0.00019 0.00409 176 2PY 0.00000 0.00000 0.00000 -0.00004 0.00045 177 2PZ 0.00000 0.00000 0.00000 0.00025 0.00285 178 3S 0.00000 0.00000 0.00026 -0.00044 0.00421 179 3PX 0.00001 0.00000 0.00004 -0.00086 0.00891 180 3PY 0.00000 0.00000 0.00000 -0.00060 0.00144 181 3PZ 0.00001 0.00000 0.00006 0.00096 0.01020 182 4XX 0.00000 0.00000 0.00000 0.00008 0.00019 183 4YY 0.00000 0.00000 0.00000 -0.00001 -0.00003 184 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 185 4XY 0.00000 0.00000 0.00000 0.00002 0.00005 186 4XZ 0.00000 0.00000 0.00000 0.00006 0.00019 187 4YZ 0.00000 0.00000 0.00000 0.00002 0.00003 188 23 H 1S 0.00000 0.00000 0.00000 -0.00005 -0.00009 189 2S 0.00000 0.00000 0.00007 -0.00110 -0.00183 51 52 53 54 55 51 2PY 0.40929 52 2PZ 0.00000 0.38249 53 3S 0.00000 0.00000 0.32237 54 3PX 0.00000 0.00000 0.00000 0.11515 55 3PY 0.07770 0.00000 0.00000 0.00000 0.06047 56 3PZ 0.00000 0.09773 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 -0.00704 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00244 0.00000 0.00000 59 4ZZ 0.00000 0.00000 -0.00412 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.09591 0.00073 0.04336 0.00041 0.04370 64 2S 0.06347 0.00051 0.02278 -0.00095 0.04289 65 7 C 1S 0.00000 0.00000 0.00001 0.00001 0.00005 66 2S -0.00009 -0.00005 -0.00037 -0.00011 -0.00094 67 2PX -0.00001 0.00000 -0.00010 -0.00009 -0.00001 68 2PY -0.00029 -0.00019 -0.00129 -0.00019 -0.00119 69 2PZ -0.00005 -0.00006 0.00030 -0.00021 0.00203 70 3S -0.00343 -0.00016 -0.00128 -0.00151 -0.00630 71 3PX -0.00020 -0.00001 -0.00029 0.00019 -0.00017 72 3PY -0.00455 -0.00166 -0.00400 -0.00067 -0.00408 73 3PZ -0.00019 -0.00033 0.00092 -0.00047 0.00298 74 4XX 0.00000 0.00000 0.00001 0.00001 -0.00006 75 4YY 0.00001 0.00000 0.00004 0.00003 0.00006 76 4ZZ -0.00001 0.00000 -0.00002 -0.00003 0.00006 77 4XY 0.00000 0.00000 0.00001 0.00002 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00001 79 4YZ 0.00003 0.00003 0.00005 0.00002 0.00002 80 8 H 1S 0.00000 0.00000 0.00003 0.00005 -0.00005 81 2S 0.00015 0.00007 0.00051 0.00091 -0.00014 82 9 H 1S 0.00000 0.00000 -0.00002 0.00000 -0.00013 83 2S 0.00012 0.00023 -0.00007 0.00004 -0.00032 84 10 C 1S -0.00025 -0.00100 -0.00010 -0.00012 -0.00034 85 2S 0.00442 0.01946 0.00513 0.00152 0.00368 86 2PX 0.00087 0.00647 0.00183 0.00049 0.00002 87 2PY -0.00065 0.01311 0.00319 0.00033 -0.00176 88 2PZ 0.01431 0.04583 0.02173 0.00371 0.00275 89 3S 0.00944 0.01905 0.00005 0.00616 0.00689 90 3PX 0.00055 0.00365 0.00115 0.00055 -0.00016 91 3PY 0.00019 0.00705 0.00294 0.00025 -0.00224 92 3PZ 0.00771 0.01578 0.00798 0.00182 -0.00017 93 4XX -0.00007 -0.00044 -0.00101 -0.00024 -0.00002 94 4YY -0.00006 -0.00035 -0.00039 -0.00013 -0.00036 95 4ZZ 0.00111 0.00031 0.00251 0.00058 0.00056 96 4XY 0.00000 0.00020 0.00004 0.00006 0.00002 97 4XZ 0.00020 0.00056 0.00013 0.00050 0.00000 98 4YZ 0.00006 0.00129 0.00034 0.00004 0.00025 99 11 H 1S 0.00000 -0.00029 -0.00205 -0.00186 0.00011 100 2S -0.00013 -0.00244 -0.01203 -0.01215 -0.00024 101 12 H 1S -0.00001 -0.00043 -0.00123 -0.00006 0.00017 102 2S -0.00012 -0.00646 -0.00414 -0.00073 0.00036 103 13 H 1S 0.00000 0.00000 0.00011 0.00013 0.00005 104 2S 0.00018 0.00012 0.00174 0.00165 0.00107 105 14 H 1S 0.00000 -0.00035 -0.00418 -0.00265 -0.00011 106 2S 0.00001 -0.00530 -0.01533 -0.01113 -0.00023 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00001 0.00001 0.00000 109 2PX 0.00000 0.00000 0.00004 -0.00001 0.00001 110 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00011 0.00019 0.00002 113 3PX 0.00000 0.00000 -0.00002 -0.00018 -0.00013 114 3PY 0.00000 0.00000 -0.00005 0.00006 0.00000 115 3PZ 0.00000 0.00001 0.00003 0.00005 0.00002 116 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00005 -0.00005 -0.00003 124 17 H 1S 0.00000 0.00000 0.00001 0.00001 0.00001 125 2S 0.00000 -0.00001 0.00050 0.00026 0.00032 126 18 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 127 2S 0.00000 0.00000 0.00011 0.00014 0.00003 128 2PX 0.00000 0.00000 -0.00084 -0.00150 -0.00011 129 2PY 0.00000 0.00000 -0.00004 0.00006 0.00001 130 2PZ 0.00000 0.00000 -0.00015 -0.00012 -0.00002 131 3S 0.00000 0.00002 -0.00028 0.00055 0.00010 132 3PX -0.00004 -0.00008 -0.00632 -0.00805 -0.00061 133 3PY -0.00002 0.00000 -0.00022 0.00025 0.00006 134 3PZ -0.00001 0.00012 -0.00099 -0.00082 -0.00010 135 4XX 0.00000 0.00000 -0.00001 0.00022 0.00000 136 4YY 0.00000 0.00000 0.00004 -0.00006 0.00000 137 4ZZ 0.00000 0.00000 0.00001 -0.00009 0.00000 138 4XY 0.00000 0.00000 0.00001 0.00001 -0.00002 139 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 143 2PX 0.00000 0.00000 -0.00001 0.00001 -0.00003 144 2PY 0.00000 0.00000 -0.00001 0.00002 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00013 -0.00002 -0.00017 147 3PX 0.00000 0.00000 -0.00011 0.00022 -0.00036 148 3PY 0.00000 0.00000 -0.00016 0.00020 -0.00007 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00001 -0.00001 157 2S -0.00001 0.00000 -0.00014 -0.00023 -0.00008 158 2PX -0.00001 0.00000 0.00019 -0.00038 0.00076 159 2PY -0.00002 -0.00001 -0.00020 -0.00073 -0.00006 160 2PZ 0.00000 0.00000 -0.00005 -0.00050 0.00028 161 3S -0.00091 0.00021 -0.00050 -0.00097 -0.00001 162 3PX -0.00027 -0.00038 -0.00052 -0.00112 0.00119 163 3PY -0.00069 0.00026 -0.00125 -0.00018 -0.00085 164 3PZ -0.00021 0.00001 0.00024 -0.00219 0.00119 165 4XX 0.00000 0.00000 -0.00001 -0.00003 0.00001 166 4YY 0.00000 0.00000 0.00003 0.00001 0.00002 167 4ZZ 0.00000 0.00000 -0.00001 0.00001 -0.00003 168 4XY 0.00000 0.00000 0.00001 0.00008 0.00004 169 4XZ 0.00000 0.00000 0.00001 -0.00002 0.00002 170 4YZ 0.00000 0.00000 0.00002 0.00008 0.00003 171 21 H 1S 0.00000 0.00000 0.00001 0.00004 0.00000 172 2S 0.00005 0.00006 0.00026 0.00059 0.00004 173 22 C 1S 0.00000 0.00000 0.00007 0.00007 -0.00004 174 2S 0.00006 0.00014 0.00035 -0.00045 0.00082 175 2PX 0.00073 0.00179 0.00123 0.00901 0.00164 176 2PY -0.00002 0.00011 0.00003 0.00101 -0.00014 177 2PZ 0.00032 0.00071 0.00305 0.00850 0.00147 178 3S 0.00165 -0.00084 0.00289 0.00396 0.00267 179 3PX 0.00223 0.00760 0.00414 0.00967 0.00332 180 3PY 0.00048 0.00107 0.00013 0.00211 -0.00029 181 3PZ 0.00112 0.00028 0.00489 0.01514 0.00191 182 4XX 0.00005 0.00018 0.00098 0.00079 0.00036 183 4YY 0.00000 -0.00001 -0.00023 -0.00021 -0.00006 184 4ZZ 0.00000 -0.00003 -0.00039 -0.00022 -0.00018 185 4XY 0.00000 0.00003 0.00001 0.00007 0.00006 186 4XZ 0.00003 0.00003 0.00013 0.00027 0.00005 187 4YZ 0.00000 0.00001 0.00002 0.00012 0.00001 188 23 H 1S 0.00000 -0.00012 -0.00131 -0.00214 0.00004 189 2S 0.00002 -0.00254 -0.00749 -0.00687 0.00016 56 57 58 59 60 56 3PZ 0.09831 57 4XX 0.00000 0.00146 58 4YY 0.00000 -0.00016 0.00182 59 4ZZ 0.00000 0.00002 -0.00025 0.00145 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00050 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00037 -0.00104 0.00734 -0.00119 0.00026 64 2S 0.00002 -0.00178 0.00672 -0.00309 0.00006 65 7 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 66 2S -0.00050 0.00000 0.00001 0.00000 0.00000 67 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 68 2PY -0.00180 0.00000 0.00006 -0.00002 0.00000 69 2PZ -0.00047 0.00000 0.00000 0.00000 0.00000 70 3S 0.00103 -0.00004 0.00027 -0.00011 0.00000 71 3PX 0.00011 0.00000 0.00002 0.00000 0.00001 72 3PY -0.00304 -0.00004 0.00059 -0.00030 0.00000 73 3PZ -0.00016 -0.00005 -0.00001 0.00002 0.00000 74 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 75 4YY -0.00010 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 78 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00007 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 81 2S -0.00001 0.00000 -0.00002 0.00001 0.00000 82 9 H 1S 0.00024 0.00000 0.00000 0.00000 0.00000 83 2S 0.00190 0.00001 -0.00002 0.00000 0.00000 84 10 C 1S -0.00060 0.00000 0.00001 -0.00009 -0.00001 85 2S 0.01107 -0.00028 -0.00028 0.00176 0.00008 86 2PX 0.00181 0.00003 -0.00003 0.00055 0.00002 87 2PY 0.00757 -0.00003 -0.00005 0.00117 0.00000 88 2PZ 0.01224 -0.00059 -0.00044 -0.00019 0.00024 89 3S 0.00319 -0.00076 -0.00145 0.00323 0.00007 90 3PX 0.00159 -0.00018 -0.00005 0.00035 0.00002 91 3PY 0.00499 -0.00016 -0.00035 0.00083 0.00000 92 3PZ 0.00191 -0.00045 -0.00084 0.00000 0.00007 93 4XX -0.00004 0.00002 -0.00001 0.00001 0.00000 94 4YY -0.00016 -0.00001 0.00002 -0.00009 0.00000 95 4ZZ -0.00041 -0.00004 -0.00006 0.00007 0.00000 96 4XY 0.00003 0.00000 0.00000 0.00001 0.00000 97 4XZ 0.00014 0.00000 -0.00001 -0.00007 0.00001 98 4YZ 0.00018 -0.00002 0.00000 -0.00007 0.00000 99 11 H 1S 0.00005 0.00003 0.00000 0.00001 0.00000 100 2S 0.00530 0.00053 -0.00014 -0.00022 -0.00001 101 12 H 1S -0.00550 0.00000 0.00000 0.00013 0.00000 102 2S -0.01725 -0.00002 -0.00013 0.00070 0.00000 103 13 H 1S 0.00007 0.00000 0.00000 0.00000 0.00000 104 2S 0.00078 0.00000 -0.00002 0.00000 0.00000 105 14 H 1S -0.00110 0.00003 -0.00001 0.00005 0.00000 106 2S -0.00439 0.00020 -0.00033 0.00061 -0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00002 0.00000 0.00000 0.00000 0.00000 113 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 114 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00016 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 125 2S -0.00023 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00004 0.00000 0.00000 0.00000 0.00000 128 2PX -0.00019 0.00000 0.00000 0.00000 0.00000 129 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00025 0.00000 0.00000 0.00000 0.00000 131 3S -0.00022 -0.00001 0.00000 0.00000 0.00000 132 3PX -0.00102 0.00011 0.00000 -0.00001 0.00000 133 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00212 0.00001 0.00000 0.00000 0.00000 135 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00002 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 157 2S -0.00015 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00006 0.00000 0.00000 0.00000 0.00000 159 2PY -0.00054 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00042 0.00006 0.00004 -0.00005 0.00000 162 3PX -0.00113 0.00010 -0.00002 -0.00005 0.00002 163 3PY -0.00026 -0.00010 0.00006 0.00001 0.00000 164 3PZ -0.00010 0.00011 -0.00001 -0.00003 0.00001 165 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00006 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 172 2S 0.00065 0.00000 0.00000 0.00000 0.00000 173 22 C 1S -0.00012 0.00000 0.00000 0.00000 0.00000 174 2S 0.00142 0.00007 -0.00001 0.00000 0.00001 175 2PX 0.00727 0.00014 -0.00003 0.00002 0.00007 176 2PY 0.00103 0.00006 0.00000 0.00001 0.00000 177 2PZ 0.00053 0.00010 0.00000 -0.00001 0.00004 178 3S 0.00242 0.00053 -0.00030 0.00002 0.00006 179 3PX 0.01446 0.00058 -0.00029 0.00012 0.00007 180 3PY 0.00219 0.00019 0.00001 -0.00006 0.00001 181 3PZ -0.00263 0.00044 -0.00011 -0.00003 0.00009 182 4XX 0.00083 -0.00001 0.00000 0.00000 0.00000 183 4YY -0.00018 0.00000 0.00000 0.00000 0.00000 184 4ZZ -0.00020 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00006 -0.00001 0.00000 0.00000 0.00000 186 4XZ 0.00002 -0.00001 0.00000 0.00000 0.00000 187 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 188 23 H 1S -0.00123 0.00001 0.00000 0.00000 0.00000 189 2S -0.00698 0.00007 -0.00005 0.00007 0.00000 61 62 63 64 65 61 4XZ 0.00080 62 4YZ 0.00000 0.00069 63 6 H 1S 0.00001 0.00009 0.21712 64 2S 0.00000 0.00001 0.11481 0.16354 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05103 66 2S 0.00000 0.00001 0.00000 0.00007 -0.01171 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00005 0.00000 0.00031 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00005 0.00000 70 3S 0.00000 0.00007 0.00008 0.00134 -0.03443 71 3PX -0.00001 0.00000 0.00000 0.00003 0.00000 72 3PY -0.00001 0.00018 0.00026 0.00314 0.00000 73 3PZ 0.00000 0.00001 0.00000 0.00018 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00141 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00122 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00128 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00157 81 2S 0.00000 0.00000 0.00000 -0.00017 -0.00041 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00156 83 2S 0.00000 -0.00001 0.00000 -0.00012 -0.00064 84 10 C 1S -0.00002 -0.00004 0.00000 0.00017 0.00000 85 2S 0.00027 0.00074 -0.00013 -0.00253 -0.00015 86 2PX 0.00060 0.00018 -0.00001 -0.00015 0.00000 87 2PY 0.00016 0.00007 -0.00030 -0.00466 -0.00116 88 2PZ 0.00038 0.00131 -0.00026 -0.00433 0.00000 89 3S 0.00014 0.00038 -0.00394 -0.01577 0.00033 90 3PX 0.00049 0.00004 -0.00009 -0.00032 0.00000 91 3PY 0.00003 0.00016 -0.00091 -0.00550 -0.00144 92 3PZ 0.00004 0.00019 -0.00267 -0.00904 0.00000 93 4XX -0.00001 -0.00003 0.00000 -0.00003 0.00000 94 4YY -0.00001 0.00000 0.00005 0.00069 -0.00012 95 4ZZ -0.00002 -0.00002 -0.00001 -0.00039 0.00000 96 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 97 4XZ -0.00006 0.00001 0.00000 -0.00001 0.00000 98 4YZ 0.00000 0.00000 0.00005 0.00010 0.00000 99 11 H 1S 0.00008 0.00000 -0.00001 -0.00029 0.00000 100 2S 0.00032 -0.00002 -0.00045 0.00004 0.00011 101 12 H 1S 0.00002 0.00000 0.00000 -0.00016 0.00000 102 2S 0.00009 -0.00003 -0.00019 -0.00046 0.00013 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00013 0.00000 105 14 H 1S 0.00004 0.00000 -0.00001 -0.00097 0.00000 106 2S 0.00007 -0.00001 -0.00090 -0.00558 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00002 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 114 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00001 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00007 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00006 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00071 0.00000 132 3PX 0.00000 0.00000 -0.00003 0.00028 0.00000 133 3PY 0.00000 0.00000 -0.00001 0.00031 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 135 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 136 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00002 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00007 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 161 3S 0.00001 0.00001 0.00003 0.00069 0.00001 162 3PX 0.00002 0.00000 -0.00001 0.00007 0.00002 163 3PY -0.00001 0.00001 0.00006 0.00084 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00009 0.00005 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00005 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 174 2S 0.00007 0.00001 -0.00001 -0.00029 0.00000 175 2PX 0.00022 0.00003 -0.00003 -0.00105 0.00000 176 2PY 0.00005 0.00000 -0.00003 -0.00093 0.00000 177 2PZ 0.00004 0.00001 0.00000 -0.00033 0.00000 178 3S 0.00020 0.00000 -0.00100 -0.00559 0.00000 179 3PX 0.00030 0.00007 -0.00090 -0.00369 0.00001 180 3PY 0.00010 0.00000 0.00043 0.00128 0.00000 181 3PZ 0.00003 0.00000 -0.00029 -0.00189 0.00001 182 4XX -0.00001 0.00000 0.00000 -0.00005 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00010 0.00000 184 4ZZ 0.00000 0.00000 0.00000 -0.00003 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 186 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 188 23 H 1S 0.00001 0.00000 -0.00001 -0.00034 0.00000 189 2S 0.00003 0.00000 -0.00032 -0.00070 0.00000 66 67 68 69 70 66 2S 0.30657 67 2PX 0.00000 0.40828 68 2PY 0.00000 0.00000 0.38422 69 2PZ 0.00000 0.00000 0.00000 0.38878 70 3S 0.22839 0.00000 0.00000 0.00000 0.29976 71 3PX 0.00000 0.10761 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.09799 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.10203 0.00000 74 4XX -0.00007 0.00000 0.00000 0.00000 -0.00006 75 4YY -0.00379 0.00000 0.00000 0.00000 -0.00338 76 4ZZ -0.00251 0.00000 0.00000 0.00000 -0.00044 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.02643 0.07771 0.01133 0.00665 0.03108 81 2S 0.00867 0.05035 0.00706 0.00414 -0.00201 82 9 H 1S 0.02615 0.04095 0.00978 0.04368 0.03302 83 2S 0.00984 0.02802 0.00609 0.02924 0.01197 84 10 C 1S -0.00015 0.00000 -0.00116 0.00000 0.00033 85 2S 0.00383 0.00000 0.02430 0.00000 0.00226 86 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 87 2PY 0.02430 0.00000 0.08020 0.00000 0.02840 88 2PZ 0.00000 0.00000 0.00000 0.00056 0.00000 89 3S 0.00226 0.00000 0.02840 0.00000 -0.01460 90 3PX 0.00000 -0.00111 0.00000 0.00000 0.00000 91 3PY 0.02030 0.00000 0.03336 0.00000 0.01972 92 3PZ 0.00000 0.00000 0.00000 -0.00108 0.00000 93 4XX -0.00025 0.00000 -0.00062 0.00000 -0.00090 94 4YY 0.00266 0.00000 0.00261 0.00000 0.00381 95 4ZZ -0.00024 0.00000 -0.00071 0.00000 -0.00122 96 4XY 0.00000 0.00123 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00112 0.00000 99 11 H 1S -0.00012 -0.00013 -0.00034 -0.00001 -0.00153 100 2S -0.00187 -0.00208 -0.00486 -0.00002 -0.00223 101 12 H 1S -0.00012 -0.00009 -0.00033 -0.00008 -0.00207 102 2S -0.00205 -0.00128 -0.00489 -0.00086 -0.00710 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 104 2S 0.00008 0.00008 0.00001 0.00033 0.00136 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 111 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 112 3S -0.00002 -0.00010 0.00000 0.00001 -0.00008 113 3PX 0.00004 0.00020 0.00003 0.00001 0.00038 114 3PY 0.00001 0.00003 0.00000 0.00000 0.00007 115 3PZ -0.00002 -0.00019 0.00001 0.00000 -0.00021 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00002 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00010 125 2S 0.00001 0.00024 -0.00002 0.00000 -0.00053 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00001 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 131 3S 0.00000 0.00000 0.00000 0.00001 0.00017 132 3PX 0.00001 -0.00001 0.00000 0.00002 0.00049 133 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 134 3PZ 0.00001 0.00000 0.00000 0.00000 0.00020 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00001 142 2S 0.00000 0.00000 0.00000 0.00000 -0.00019 143 2PX 0.00000 0.00000 0.00000 0.00000 -0.00012 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00003 145 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 146 3S -0.00003 -0.00017 -0.00001 -0.00009 -0.00145 147 3PX -0.00013 -0.00023 -0.00002 -0.00011 -0.00079 148 3PY -0.00001 0.00000 -0.00001 -0.00002 0.00020 149 3PZ -0.00007 -0.00025 -0.00002 0.00005 -0.00082 150 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 157 2S 0.00000 -0.00001 0.00000 -0.00002 -0.00022 158 2PX -0.00001 -0.00001 0.00000 -0.00004 -0.00016 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00003 -0.00003 0.00000 -0.00008 -0.00018 161 3S 0.00000 -0.00012 -0.00001 0.00057 0.00093 162 3PX -0.00065 -0.00024 0.00000 -0.00174 -0.00096 163 3PY -0.00002 -0.00001 0.00000 -0.00007 -0.00009 164 3PZ -0.00059 -0.00055 0.00000 -0.00025 0.00053 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00005 166 4YY 0.00000 0.00000 0.00000 0.00000 -0.00003 167 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00003 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00001 0.00003 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 172 2S 0.00003 0.00001 0.00000 0.00010 0.00009 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 -0.00010 175 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00026 176 2PY 0.00000 0.00000 0.00000 0.00000 -0.00009 177 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00039 178 3S -0.00024 0.00004 -0.00004 -0.00059 -0.00268 179 3PX -0.00010 0.00005 -0.00015 -0.00013 -0.00137 180 3PY -0.00005 -0.00010 0.00003 -0.00024 -0.00050 181 3PZ -0.00043 0.00012 -0.00004 -0.00072 -0.00322 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00001 0.00000 0.00017 71 72 73 74 75 71 3PX 0.08953 72 3PY 0.00000 0.08397 73 3PZ 0.00000 0.00000 0.09196 74 4XX 0.00000 0.00000 0.00000 0.00118 75 4YY 0.00000 0.00000 0.00000 -0.00012 0.00124 76 4ZZ 0.00000 0.00000 0.00000 -0.00005 -0.00011 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.05250 0.00724 0.00552 0.00440 -0.00079 81 2S 0.05010 0.00596 0.00377 0.00447 -0.00113 82 9 H 1S 0.02640 0.00744 0.02970 0.00061 -0.00083 83 2S 0.02817 0.00706 0.02946 0.00055 -0.00148 84 10 C 1S 0.00000 -0.00144 0.00000 0.00000 -0.00012 85 2S 0.00000 0.02030 0.00000 -0.00025 0.00266 86 2PX -0.00111 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.03336 0.00000 -0.00062 0.00261 88 2PZ 0.00000 0.00000 -0.00108 0.00000 0.00000 89 3S 0.00000 0.01972 0.00000 -0.00090 0.00381 90 3PX -0.00333 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.01347 0.00000 -0.00118 0.00187 92 3PZ 0.00000 0.00000 -0.00384 0.00000 0.00000 93 4XX 0.00000 -0.00118 0.00000 0.00000 -0.00001 94 4YY 0.00000 0.00187 0.00000 -0.00001 -0.00003 95 4ZZ 0.00000 -0.00171 0.00000 0.00000 -0.00002 96 4XY 0.00079 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00074 0.00000 0.00000 99 11 H 1S -0.00125 -0.00284 -0.00020 0.00000 0.00002 100 2S -0.00433 -0.00893 -0.00023 -0.00005 -0.00016 101 12 H 1S -0.00059 -0.00186 -0.00082 0.00000 0.00003 102 2S -0.00260 -0.00704 -0.00178 0.00013 -0.00005 103 13 H 1S 0.00002 0.00001 0.00020 0.00000 0.00000 104 2S 0.00044 0.00015 0.00270 -0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00005 -0.00002 -0.00009 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00007 0.00001 0.00000 0.00000 0.00000 109 2PX -0.00005 -0.00001 -0.00001 0.00000 0.00000 110 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ -0.00011 0.00001 0.00000 0.00000 0.00000 112 3S -0.00044 0.00003 0.00000 0.00000 0.00000 113 3PX 0.00056 0.00013 0.00013 0.00001 0.00000 114 3PY -0.00002 -0.00001 0.00004 0.00000 0.00000 115 3PZ -0.00077 0.00011 -0.00008 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00001 0.00004 0.00000 0.00000 124 17 H 1S -0.00009 0.00000 0.00000 0.00000 0.00000 125 2S 0.00120 -0.00019 0.00001 0.00001 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00001 0.00001 0.00000 0.00000 128 2PX -0.00001 -0.00002 0.00001 0.00000 0.00000 129 2PY -0.00003 0.00000 0.00002 0.00000 0.00000 130 2PZ 0.00003 -0.00001 0.00000 0.00000 0.00000 131 3S -0.00008 0.00004 0.00024 0.00000 0.00000 132 3PX -0.00011 -0.00014 0.00020 0.00000 0.00000 133 3PY -0.00032 -0.00004 0.00018 0.00000 0.00000 134 3PZ 0.00024 -0.00007 0.00000 0.00000 0.00000 135 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 142 2S -0.00017 -0.00001 -0.00001 0.00000 0.00000 143 2PX -0.00028 -0.00007 0.00048 0.00000 0.00000 144 2PY 0.00007 -0.00003 -0.00003 0.00000 0.00000 145 2PZ -0.00055 -0.00009 0.00040 0.00000 0.00000 146 3S -0.00144 -0.00010 -0.00027 0.00000 0.00000 147 3PX -0.00143 -0.00039 0.00262 0.00002 0.00000 148 3PY 0.00026 -0.00020 -0.00021 0.00000 0.00000 149 3PZ -0.00271 -0.00043 0.00166 0.00001 0.00000 150 4XX -0.00003 -0.00001 0.00002 0.00000 0.00000 151 4YY 0.00002 0.00000 -0.00001 0.00000 0.00000 152 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 154 4XZ 0.00003 0.00000 0.00001 0.00000 0.00000 155 4YZ -0.00001 0.00001 0.00001 0.00000 0.00000 156 20 C 1S 0.00002 0.00000 0.00003 0.00000 0.00000 157 2S -0.00023 0.00000 -0.00061 0.00000 0.00000 158 2PX -0.00014 0.00001 -0.00031 0.00000 0.00000 159 2PY -0.00001 0.00008 0.00001 0.00000 0.00000 160 2PZ 0.00026 0.00002 -0.00124 0.00000 0.00000 161 3S -0.00060 0.00000 0.00071 0.00000 -0.00003 162 3PX -0.00009 0.00002 -0.00303 -0.00002 -0.00004 163 3PY -0.00003 0.00020 -0.00012 0.00000 0.00000 164 3PZ -0.00035 0.00004 -0.00107 -0.00009 -0.00008 165 4XX 0.00004 0.00000 -0.00019 0.00000 0.00000 166 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 167 4ZZ -0.00003 0.00000 0.00027 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 170 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 171 21 H 1S -0.00003 0.00001 0.00007 0.00000 0.00000 172 2S -0.00016 0.00004 0.00123 0.00000 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00002 0.00003 -0.00006 0.00000 0.00000 175 2PX 0.00006 -0.00009 -0.00035 0.00000 0.00000 176 2PY -0.00003 0.00001 -0.00002 0.00000 0.00000 177 2PZ 0.00010 -0.00020 -0.00037 0.00000 0.00000 178 3S 0.00037 -0.00024 -0.00263 0.00001 0.00000 179 3PX 0.00004 -0.00058 -0.00078 0.00001 -0.00001 180 3PY -0.00040 0.00001 -0.00031 0.00000 0.00001 181 3PZ 0.00075 -0.00050 -0.00238 0.00003 -0.00001 182 4XX 0.00000 -0.00001 0.00001 0.00000 0.00000 183 4YY 0.00000 0.00001 -0.00002 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 187 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00010 0.00002 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00106 77 4XY 0.00000 0.00092 78 4XZ 0.00000 0.00000 0.00128 79 4YZ 0.00000 0.00000 0.00000 0.00090 80 8 H 1S -0.00088 0.00173 0.00104 0.00019 0.21431 81 2S -0.00223 0.00039 0.00030 0.00003 0.11233 82 9 H 1S 0.00094 0.00085 0.00326 0.00096 -0.00048 83 2S 0.00167 0.00021 0.00078 0.00021 -0.00779 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00024 0.00000 0.00000 0.00000 -0.00012 86 2PX 0.00000 0.00123 0.00000 0.00000 -0.00013 87 2PY -0.00071 0.00000 0.00000 0.00000 -0.00034 88 2PZ 0.00000 0.00000 0.00000 0.00112 -0.00001 89 3S -0.00122 0.00000 0.00000 0.00000 -0.00153 90 3PX 0.00000 0.00079 0.00000 0.00000 -0.00125 91 3PY -0.00170 0.00000 0.00000 0.00000 -0.00284 92 3PZ 0.00000 0.00000 0.00000 0.00074 -0.00020 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY -0.00002 0.00000 0.00000 0.00000 0.00002 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 -0.00017 0.00000 0.00000 0.00006 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00000 99 11 H 1S 0.00000 0.00006 0.00000 0.00000 -0.00004 100 2S 0.00021 0.00030 -0.00001 0.00002 -0.00191 101 12 H 1S 0.00000 0.00003 -0.00001 0.00004 0.00000 102 2S 0.00004 0.00017 -0.00003 0.00016 0.00040 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 -0.00016 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00023 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00009 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00031 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00001 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2S 0.00001 0.00000 0.00000 0.00000 0.00041 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00001 0.00000 -0.00017 147 3PX -0.00003 0.00000 0.00000 0.00000 0.00003 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ -0.00001 0.00000 0.00000 0.00000 -0.00011 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00001 0.00000 0.00002 0.00000 -0.00001 161 3S 0.00008 0.00000 0.00002 0.00000 -0.00014 162 3PX 0.00019 0.00000 0.00007 0.00000 -0.00012 163 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00005 164 3PZ 0.00027 0.00000 0.00017 0.00000 -0.00093 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00001 0.00000 -0.00001 0.00000 0.00002 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S -0.00001 0.00000 0.00001 0.00001 0.00002 179 3PX 0.00000 0.00000 0.00000 -0.00001 0.00001 180 3PY -0.00001 0.00000 0.00001 0.00000 -0.00004 181 3PZ 0.00000 0.00000 0.00001 0.00002 0.00006 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.16973 82 9 H 1S -0.00801 0.21401 83 2S -0.02449 0.11459 0.16112 84 10 C 1S 0.00011 0.00000 0.00013 2.05103 85 2S -0.00187 -0.00012 -0.00205 -0.01171 0.30657 86 2PX -0.00208 -0.00009 -0.00128 0.00000 0.00000 87 2PY -0.00486 -0.00033 -0.00490 0.00000 0.00000 88 2PZ -0.00002 -0.00008 -0.00086 0.00000 0.00000 89 3S -0.00223 -0.00207 -0.00710 -0.03443 0.22839 90 3PX -0.00433 -0.00059 -0.00259 0.00000 0.00000 91 3PY -0.00892 -0.00186 -0.00705 0.00000 0.00000 92 3PZ -0.00023 -0.00082 -0.00178 0.00000 0.00000 93 4XX -0.00005 0.00000 0.00013 -0.00141 -0.00007 94 4YY -0.00016 0.00003 -0.00005 -0.00122 -0.00379 95 4ZZ 0.00021 0.00000 0.00004 -0.00128 -0.00251 96 4XY 0.00030 0.00003 0.00017 0.00000 0.00000 97 4XZ -0.00001 -0.00001 -0.00003 0.00000 0.00000 98 4YZ 0.00002 0.00004 0.00016 0.00000 0.00000 99 11 H 1S -0.00191 0.00000 0.00040 -0.00157 0.02644 100 2S -0.01017 0.00043 0.00383 -0.00041 0.00867 101 12 H 1S 0.00043 -0.00006 -0.00211 -0.00155 0.02615 102 2S 0.00383 -0.00211 -0.00891 -0.00064 0.00984 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00019 0.00000 -0.00004 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00002 0.00000 0.00001 0.00000 0.00008 107 15 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 108 2S -0.00021 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00025 0.00000 0.00000 0.00000 0.00000 110 2PY -0.00010 0.00000 0.00000 0.00000 0.00000 111 2PZ -0.00004 0.00000 0.00000 0.00000 0.00000 112 3S -0.00118 0.00000 0.00002 0.00000 -0.00002 113 3PX 0.00050 0.00000 -0.00004 0.00000 0.00004 114 3PY 0.00050 0.00000 -0.00001 0.00000 0.00001 115 3PZ 0.00006 0.00000 0.00000 0.00000 -0.00002 116 4XX 0.00005 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 118 4ZZ -0.00005 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 123 2S 0.00030 0.00000 0.00000 0.00000 0.00000 124 17 H 1S -0.00041 0.00000 0.00000 0.00000 0.00000 125 2S -0.00163 0.00000 0.00004 0.00000 0.00001 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00001 0.00000 0.00000 0.00000 0.00000 128 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 130 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 131 3S 0.00013 0.00000 -0.00001 0.00000 -0.00003 132 3PX -0.00016 0.00000 -0.00002 0.00000 -0.00013 133 3PY 0.00016 0.00000 0.00000 0.00000 -0.00001 134 3PZ -0.00016 0.00000 -0.00001 0.00000 -0.00007 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00002 0.00000 0.00000 0.00000 0.00000 142 2S 0.00017 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00067 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00178 0.00000 0.00000 0.00000 0.00000 146 3S 0.00164 0.00000 0.00006 0.00000 0.00000 147 3PX 0.00389 0.00000 0.00002 0.00000 0.00001 148 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00855 0.00000 0.00001 0.00000 0.00001 150 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00011 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00007 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00004 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 157 2S -0.00016 0.00000 0.00001 0.00000 0.00000 158 2PX -0.00008 0.00000 0.00006 0.00000 0.00000 159 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00157 0.00000 0.00011 0.00000 0.00000 161 3S -0.00181 0.00000 0.00009 0.00000 -0.00024 162 3PX -0.00059 0.00005 0.00112 0.00001 -0.00010 163 3PY -0.00015 0.00000 0.00010 0.00000 -0.00005 164 3PZ -0.00687 0.00004 0.00108 0.00001 -0.00043 165 4XX -0.00007 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00009 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 172 2S 0.00063 0.00000 -0.00010 0.00000 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00003 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00001 0.00000 -0.00001 176 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00003 0.00000 0.00001 0.00000 -0.00003 178 3S 0.00058 0.00000 0.00015 0.00001 0.00000 179 3PX 0.00010 0.00000 0.00000 0.00002 -0.00065 180 3PY 0.00011 0.00000 0.00004 0.00000 -0.00002 181 3PZ 0.00047 0.00000 0.00017 0.00005 -0.00059 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00007 0.00000 0.00001 0.00000 0.00003 86 87 88 89 90 86 2PX 0.40827 87 2PY 0.00000 0.38422 88 2PZ 0.00000 0.00000 0.38879 89 3S 0.00000 0.00000 0.00000 0.29976 90 3PX 0.10760 0.00000 0.00000 0.00000 0.08951 91 3PY 0.00000 0.09799 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.10204 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00006 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00338 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00044 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.07770 0.01133 0.00667 0.03108 0.05249 100 2S 0.05035 0.00706 0.00415 -0.00201 0.05010 101 12 H 1S 0.04097 0.00976 0.04368 0.03302 0.02641 102 2S 0.02803 0.00608 0.02925 0.01197 0.02818 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00001 -0.00001 -0.00005 105 14 H 1S 0.00000 0.00000 0.00000 0.00008 0.00002 106 2S 0.00008 0.00001 0.00033 0.00136 0.00043 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00002 -0.00007 109 2PX 0.00000 0.00000 0.00000 0.00000 -0.00005 110 2PY 0.00000 0.00000 0.00000 0.00001 -0.00001 111 2PZ 0.00000 0.00000 0.00000 -0.00005 -0.00011 112 3S -0.00010 0.00000 0.00001 -0.00009 -0.00044 113 3PX 0.00020 0.00003 0.00001 0.00038 0.00056 114 3PY 0.00003 0.00000 0.00000 0.00007 -0.00002 115 3PZ -0.00019 0.00001 0.00000 -0.00021 -0.00077 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00002 0.00001 124 17 H 1S 0.00000 0.00000 0.00000 -0.00010 -0.00009 125 2S 0.00024 -0.00002 0.00000 -0.00053 0.00120 126 18 O 1S 0.00000 0.00000 0.00000 0.00001 0.00001 127 2S 0.00000 0.00000 0.00000 -0.00019 -0.00016 128 2PX 0.00000 0.00000 0.00000 -0.00012 -0.00028 129 2PY 0.00000 0.00000 0.00000 0.00003 0.00007 130 2PZ 0.00000 0.00000 0.00000 -0.00012 -0.00055 131 3S -0.00017 -0.00001 -0.00009 -0.00145 -0.00144 132 3PX -0.00023 -0.00002 -0.00011 -0.00079 -0.00142 133 3PY 0.00000 -0.00001 -0.00002 0.00020 0.00026 134 3PZ -0.00025 -0.00002 0.00005 -0.00082 -0.00271 135 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00003 136 4YY 0.00000 0.00000 0.00000 0.00001 0.00002 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00003 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00001 0.00003 140 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00001 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00003 -0.00001 144 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 145 2PZ 0.00000 0.00000 0.00000 0.00001 0.00003 146 3S 0.00000 0.00000 0.00001 0.00017 -0.00008 147 3PX -0.00001 0.00000 0.00002 0.00049 -0.00011 148 3PY -0.00001 0.00000 0.00000 0.00000 -0.00032 149 3PZ 0.00000 0.00000 0.00000 0.00020 0.00024 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00010 0.00002 158 2PX 0.00000 0.00000 -0.00001 -0.00026 0.00006 159 2PY 0.00000 0.00000 0.00000 -0.00009 -0.00003 160 2PZ 0.00000 0.00000 -0.00001 -0.00039 0.00010 161 3S 0.00004 -0.00004 -0.00059 -0.00268 0.00037 162 3PX 0.00005 -0.00015 -0.00013 -0.00137 0.00004 163 3PY -0.00010 0.00003 -0.00024 -0.00050 -0.00040 164 3PZ 0.00012 -0.00004 -0.00072 -0.00322 0.00075 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00017 -0.00001 173 22 C 1S 0.00000 0.00000 0.00000 0.00001 0.00002 174 2S -0.00001 0.00000 -0.00002 -0.00022 -0.00023 175 2PX -0.00001 0.00000 -0.00004 -0.00016 -0.00014 176 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 177 2PZ -0.00003 0.00000 -0.00008 -0.00018 0.00026 178 3S -0.00012 -0.00001 0.00057 0.00093 -0.00059 179 3PX -0.00024 0.00000 -0.00174 -0.00096 -0.00009 180 3PY -0.00001 0.00000 -0.00007 -0.00009 -0.00003 181 3PZ -0.00055 0.00000 -0.00025 0.00053 -0.00035 182 4XX 0.00000 0.00000 0.00000 0.00005 0.00004 183 4YY 0.00000 0.00000 0.00000 -0.00003 -0.00001 184 4ZZ 0.00000 0.00000 0.00001 0.00003 -0.00003 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00001 0.00003 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00003 189 2S 0.00001 0.00000 0.00010 0.00009 -0.00016 91 92 93 94 95 91 3PY 0.08396 92 3PZ 0.00000 0.09196 93 4XX 0.00000 0.00000 0.00118 94 4YY 0.00000 0.00000 -0.00012 0.00124 95 4ZZ 0.00000 0.00000 -0.00005 -0.00011 0.00106 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00723 0.00554 0.00440 -0.00079 -0.00088 100 2S 0.00596 0.00378 0.00447 -0.00113 -0.00223 101 12 H 1S 0.00743 0.02970 0.00061 -0.00083 0.00094 102 2S 0.00704 0.02947 0.00055 -0.00148 0.00167 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 -0.00009 0.00000 0.00000 0.00000 105 14 H 1S 0.00001 0.00020 0.00000 0.00000 0.00000 106 2S 0.00015 0.00270 -0.00001 0.00000 0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00001 -0.00001 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 112 3S 0.00003 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00013 0.00013 0.00001 0.00000 0.00000 114 3PY -0.00001 0.00004 0.00000 0.00000 0.00000 115 3PZ 0.00011 -0.00008 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00004 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00019 0.00001 0.00001 0.00000 0.00001 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00001 -0.00001 0.00000 0.00000 0.00000 128 2PX -0.00007 0.00048 0.00000 0.00000 0.00000 129 2PY -0.00003 -0.00003 0.00000 0.00000 0.00000 130 2PZ -0.00009 0.00040 0.00000 0.00000 0.00000 131 3S -0.00010 -0.00027 0.00000 0.00000 0.00000 132 3PX -0.00039 0.00261 0.00002 0.00000 -0.00003 133 3PY -0.00020 -0.00021 0.00000 0.00000 0.00000 134 3PZ -0.00043 0.00166 0.00001 0.00000 -0.00001 135 4XX -0.00001 0.00002 0.00000 0.00000 0.00000 136 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 140 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00001 0.00000 0.00000 0.00000 143 2PX -0.00002 0.00001 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 145 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 146 3S 0.00004 0.00024 0.00000 0.00000 0.00000 147 3PX -0.00014 0.00020 0.00000 0.00000 0.00000 148 3PY -0.00004 0.00018 0.00000 0.00000 0.00000 149 3PZ -0.00007 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00003 -0.00006 0.00000 0.00000 0.00000 158 2PX -0.00009 -0.00035 0.00000 0.00000 0.00000 159 2PY 0.00001 -0.00002 0.00000 0.00000 0.00000 160 2PZ -0.00020 -0.00037 0.00000 0.00000 0.00000 161 3S -0.00024 -0.00263 0.00001 0.00000 -0.00001 162 3PX -0.00058 -0.00078 0.00001 -0.00001 0.00000 163 3PY 0.00001 -0.00031 0.00000 0.00001 -0.00001 164 3PZ -0.00050 -0.00238 0.00003 -0.00001 0.00000 165 4XX -0.00001 0.00001 0.00000 0.00000 0.00000 166 4YY 0.00001 -0.00002 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 170 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00010 0.00002 0.00000 0.00000 0.00000 173 22 C 1S 0.00000 0.00003 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00061 0.00000 0.00000 0.00000 175 2PX 0.00001 -0.00031 0.00000 0.00000 0.00001 176 2PY 0.00008 0.00001 0.00000 0.00000 0.00000 177 2PZ 0.00002 -0.00124 0.00000 0.00000 0.00001 178 3S 0.00000 0.00071 0.00000 -0.00003 0.00008 179 3PX 0.00002 -0.00303 -0.00002 -0.00004 0.00019 180 3PY 0.00020 -0.00012 0.00000 0.00000 0.00000 181 3PZ 0.00004 -0.00107 -0.00009 -0.00008 0.00027 182 4XX 0.00000 -0.00019 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00027 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 187 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00001 0.00007 0.00000 0.00000 0.00000 189 2S 0.00004 0.00123 0.00000 0.00000 -0.00001 96 97 98 99 100 96 4XY 0.00092 97 4XZ 0.00000 0.00128 98 4YZ 0.00000 0.00000 0.00090 99 11 H 1S 0.00173 0.00104 0.00019 0.21431 100 2S 0.00039 0.00030 0.00003 0.11235 0.16974 101 12 H 1S 0.00085 0.00326 0.00096 -0.00048 -0.00801 102 2S 0.00021 0.00078 0.00021 -0.00779 -0.02450 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00002 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00001 0.00000 0.00000 -0.00019 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 108 2S 0.00000 0.00000 0.00000 0.00000 -0.00021 109 2PX 0.00000 0.00000 0.00000 0.00000 -0.00025 110 2PY 0.00000 0.00000 0.00000 0.00000 -0.00010 111 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 112 3S 0.00000 0.00000 0.00000 -0.00016 -0.00118 113 3PX 0.00000 0.00000 0.00000 0.00023 0.00051 114 3PY 0.00000 0.00000 0.00000 0.00009 0.00050 115 3PZ 0.00000 0.00000 0.00000 -0.00031 0.00006 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00005 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 118 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00005 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00000 0.00000 0.00000 0.00001 0.00030 124 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00041 125 2S 0.00000 0.00000 0.00000 0.00041 -0.00163 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 127 2S 0.00000 0.00000 0.00000 0.00000 0.00017 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00067 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00178 131 3S 0.00000 0.00001 0.00000 -0.00017 0.00164 132 3PX 0.00000 0.00000 0.00000 0.00003 0.00389 133 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 134 3PZ 0.00000 0.00000 0.00000 -0.00011 0.00853 135 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 136 4YY 0.00000 0.00000 0.00000 0.00000 -0.00011 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00007 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00001 143 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 145 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 146 3S 0.00000 0.00000 0.00000 0.00000 0.00013 147 3PX 0.00000 0.00000 0.00000 0.00000 -0.00016 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00016 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00003 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 161 3S 0.00000 0.00001 0.00001 0.00002 0.00058 162 3PX 0.00000 0.00000 -0.00001 0.00001 0.00010 163 3PY 0.00000 0.00001 0.00000 -0.00004 0.00011 164 3PZ 0.00000 0.00001 0.00002 0.00006 0.00047 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 -0.00007 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 174 2S 0.00000 0.00000 0.00000 0.00000 -0.00016 175 2PX 0.00000 0.00001 0.00000 0.00000 -0.00008 176 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 177 2PZ 0.00000 0.00002 0.00000 -0.00001 -0.00157 178 3S 0.00000 0.00002 0.00000 -0.00014 -0.00181 179 3PX 0.00000 0.00007 0.00000 -0.00012 -0.00059 180 3PY 0.00000 0.00000 -0.00002 -0.00005 -0.00015 181 3PZ 0.00000 0.00017 0.00000 -0.00093 -0.00686 182 4XX 0.00000 0.00000 0.00000 0.00000 -0.00007 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00009 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 189 2S 0.00000 -0.00001 0.00000 0.00002 0.00063 101 102 103 104 105 101 12 H 1S 0.21401 102 2S 0.11460 0.16113 103 13 H 1S 0.00000 0.00000 0.21682 104 2S 0.00000 0.00001 0.11750 0.17042 105 14 H 1S 0.00000 0.00000 -0.00001 -0.00094 0.21682 106 2S 0.00000 -0.00004 -0.00094 -0.00557 0.11750 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00002 0.00000 0.00000 0.00000 113 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00004 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00006 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00001 0.00000 -0.00001 0.00000 147 3PX 0.00000 -0.00002 0.00000 -0.00003 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00001 0.00000 158 2PX 0.00000 0.00001 0.00000 0.00020 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00001 0.00000 -0.00002 0.00000 161 3S 0.00000 0.00015 0.00002 0.00054 0.00000 162 3PX 0.00000 0.00000 0.00003 0.00074 0.00001 163 3PY 0.00000 0.00004 -0.00001 -0.00001 0.00000 164 3PZ 0.00000 0.00017 -0.00003 -0.00030 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 172 2S 0.00000 0.00001 0.00005 0.00049 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 177 2PZ 0.00000 0.00011 0.00000 0.00000 0.00000 178 3S 0.00000 0.00009 0.00000 -0.00008 0.00002 179 3PX 0.00005 0.00112 0.00001 0.00013 0.00003 180 3PY 0.00000 0.00010 0.00000 -0.00007 -0.00001 181 3PZ 0.00004 0.00108 0.00000 0.00003 -0.00003 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00010 0.00000 0.00000 0.00005 106 107 108 109 110 106 2S 0.17042 107 15 C 1S 0.00000 2.05026 108 2S 0.00000 -0.01451 0.34527 109 2PX 0.00000 0.00000 0.00000 0.41381 110 2PY 0.00000 0.00000 0.00000 0.00000 0.28615 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.02853 0.21770 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.08616 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.04349 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00139 -0.00010 0.00000 0.00000 117 4YY 0.00000 -0.00102 -0.00770 0.00000 0.00000 118 4ZZ 0.00000 -0.00143 0.00061 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 -0.00192 0.03396 0.08996 0.00000 123 2S 0.00000 -0.00117 0.01726 0.05218 0.00000 124 17 H 1S 0.00000 -0.00194 0.03407 0.00227 0.00000 125 2S 0.00000 -0.00114 0.01739 0.00196 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 -0.00012 -0.00034 127 2S 0.00000 -0.00001 -0.00007 0.00252 0.00703 128 2PX 0.00000 -0.00004 0.00268 0.00047 0.01053 129 2PY 0.00000 -0.00017 0.01085 0.01206 0.02156 130 2PZ 0.00000 -0.00003 0.00177 0.00190 0.00808 131 3S -0.00001 0.00089 -0.01433 0.00276 0.00719 132 3PX -0.00003 -0.00035 0.00389 -0.00344 0.01105 133 3PY 0.00000 -0.00268 0.02690 0.01732 0.02022 134 3PZ 0.00000 -0.00021 0.00215 0.00124 0.00943 135 4XX 0.00000 0.00000 -0.00002 -0.00015 -0.00031 136 4YY 0.00000 -0.00013 0.00252 0.00207 0.00178 137 4ZZ 0.00000 0.00000 -0.00009 -0.00003 -0.00020 138 4XY 0.00000 -0.00006 0.00085 -0.00002 0.00055 139 4XZ 0.00000 -0.00001 0.00011 -0.00001 0.00012 140 4YZ 0.00000 -0.00005 0.00064 0.00046 0.00053 141 19 O 1S 0.00000 0.00000 0.00000 -0.00012 -0.00034 142 2S 0.00000 -0.00001 -0.00007 0.00252 0.00703 143 2PX 0.00000 -0.00004 0.00268 0.00047 0.01053 144 2PY 0.00000 -0.00017 0.01086 0.01206 0.02157 145 2PZ 0.00000 -0.00003 0.00177 0.00190 0.00808 146 3S 0.00000 0.00089 -0.01433 0.00276 0.00720 147 3PX 0.00000 -0.00035 0.00389 -0.00344 0.01105 148 3PY 0.00000 -0.00268 0.02691 0.01732 0.02024 149 3PZ 0.00000 -0.00021 0.00215 0.00124 0.00943 150 4XX 0.00000 0.00000 -0.00002 -0.00015 -0.00031 151 4YY 0.00000 -0.00013 0.00252 0.00207 0.00178 152 4ZZ 0.00000 0.00000 -0.00009 -0.00003 -0.00021 153 4XY 0.00000 -0.00006 0.00085 -0.00002 0.00055 154 4XZ 0.00000 -0.00001 0.00011 -0.00001 0.00012 155 4YZ 0.00000 -0.00005 0.00064 0.00046 0.00053 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00011 -0.00032 -0.00002 158 2PX 0.00000 0.00000 -0.00026 -0.00038 -0.00028 159 2PY -0.00001 0.00000 -0.00014 -0.00014 0.00000 160 2PZ 0.00000 0.00000 -0.00006 -0.00033 -0.00023 161 3S -0.00008 0.00005 -0.00062 -0.00244 0.00043 162 3PX 0.00013 0.00012 -0.00157 -0.00133 -0.00159 163 3PY -0.00007 0.00006 -0.00088 -0.00011 -0.00074 164 3PZ 0.00003 0.00001 0.00040 -0.00089 -0.00102 165 4XX 0.00000 0.00000 0.00001 0.00005 0.00000 166 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 167 4ZZ 0.00000 0.00000 0.00001 0.00004 0.00001 168 4XY 0.00000 0.00000 0.00002 0.00004 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 170 4YZ 0.00000 0.00000 0.00002 0.00004 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00017 0.00022 0.00016 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00001 0.00000 -0.00011 -0.00032 -0.00002 175 2PX 0.00020 0.00000 -0.00026 -0.00038 -0.00028 176 2PY 0.00001 0.00000 -0.00014 -0.00014 0.00000 177 2PZ -0.00002 0.00000 -0.00006 -0.00033 -0.00023 178 3S 0.00054 0.00005 -0.00062 -0.00244 0.00043 179 3PX 0.00074 0.00012 -0.00157 -0.00133 -0.00159 180 3PY -0.00001 0.00006 -0.00088 -0.00011 -0.00074 181 3PZ -0.00030 0.00001 0.00040 -0.00089 -0.00102 182 4XX 0.00000 0.00000 0.00001 0.00005 0.00000 183 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 184 4ZZ 0.00000 0.00000 0.00001 0.00004 0.00001 185 4XY 0.00000 0.00000 0.00002 0.00004 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 187 4YZ 0.00000 0.00000 0.00002 0.00004 0.00000 188 23 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 189 2S 0.00049 0.00000 0.00017 0.00022 0.00016 111 112 113 114 115 111 2PZ 0.43019 112 3S 0.00000 0.24105 113 3PX 0.00000 0.00000 0.06179 114 3PY 0.00000 0.00000 0.00000 0.02824 115 3PZ 0.08370 0.00000 0.00000 0.00000 0.06598 116 4XX 0.00000 0.00123 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00809 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00232 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.01115 0.04148 0.04468 0.00000 0.00201 123 2S 0.00753 0.02413 0.03597 0.00000 0.00022 124 17 H 1S 0.09854 0.04287 0.00042 0.00000 0.04297 125 2S 0.05829 0.02662 0.00039 0.00000 0.02685 126 18 O 1S -0.00008 0.00104 0.00016 -0.00014 0.00011 127 2S 0.00163 -0.01572 -0.00180 0.00071 -0.00119 128 2PX 0.00205 0.00172 -0.00020 0.00522 0.00271 129 2PY 0.00851 0.00982 0.00557 0.00125 0.00377 130 2PZ -0.00029 0.00124 0.00182 0.00413 0.00311 131 3S 0.00243 -0.06153 -0.00547 -0.00299 -0.00497 132 3PX 0.00147 0.00145 0.00003 0.00680 0.00458 133 3PY 0.01258 0.02189 0.00901 0.00004 0.00594 134 3PZ -0.00402 0.00059 0.00255 0.00588 0.00946 135 4XX 0.00001 0.00036 -0.00036 -0.00015 -0.00006 136 4YY 0.00140 0.00288 0.00112 0.00042 0.00080 137 4ZZ -0.00004 0.00020 -0.00003 0.00010 -0.00017 138 4XY 0.00041 0.00030 0.00011 0.00005 0.00013 139 4XZ 0.00005 0.00002 0.00004 -0.00001 0.00007 140 4YZ 0.00007 0.00024 0.00011 0.00004 0.00025 141 19 O 1S -0.00008 0.00104 0.00016 -0.00014 0.00011 142 2S 0.00163 -0.01572 -0.00180 0.00071 -0.00119 143 2PX 0.00205 0.00172 -0.00020 0.00522 0.00271 144 2PY 0.00850 0.00982 0.00557 0.00125 0.00377 145 2PZ -0.00029 0.00124 0.00182 0.00413 0.00312 146 3S 0.00243 -0.06153 -0.00547 -0.00299 -0.00497 147 3PX 0.00147 0.00145 0.00003 0.00680 0.00458 148 3PY 0.01257 0.02190 0.00901 0.00004 0.00593 149 3PZ -0.00402 0.00059 0.00255 0.00587 0.00947 150 4XX 0.00001 0.00036 -0.00036 -0.00015 -0.00006 151 4YY 0.00140 0.00288 0.00112 0.00042 0.00080 152 4ZZ -0.00004 0.00020 -0.00003 0.00010 -0.00017 153 4XY 0.00041 0.00030 0.00011 0.00005 0.00013 154 4XZ 0.00005 0.00002 0.00004 -0.00001 0.00007 155 4YZ 0.00007 0.00024 0.00011 0.00004 0.00025 156 20 C 1S 0.00000 0.00008 0.00017 0.00001 0.00010 157 2S -0.00018 -0.00081 -0.00200 -0.00022 -0.00134 158 2PX -0.00047 -0.00228 -0.00088 -0.00166 -0.00248 159 2PY -0.00011 -0.00125 -0.00098 -0.00001 -0.00070 160 2PZ -0.00004 -0.00052 -0.00164 -0.00137 0.00017 161 3S -0.00161 0.00099 -0.00502 0.00085 -0.00083 162 3PX -0.00243 -0.00339 -0.00070 -0.00156 -0.00408 163 3PY 0.00000 -0.00237 -0.00033 -0.00064 -0.00092 164 3PZ 0.00011 0.00193 -0.00170 -0.00107 0.00023 165 4XX 0.00003 -0.00005 0.00000 -0.00013 0.00042 166 4YY -0.00001 -0.00008 -0.00015 0.00003 -0.00010 167 4ZZ 0.00002 0.00012 0.00037 0.00005 -0.00009 168 4XY 0.00003 0.00006 0.00007 -0.00007 0.00003 169 4XZ 0.00003 -0.00005 0.00006 -0.00006 -0.00002 170 4YZ 0.00002 0.00007 0.00007 -0.00005 0.00003 171 21 H 1S 0.00000 0.00013 0.00017 0.00018 0.00007 172 2S 0.00024 0.00124 0.00143 0.00115 0.00043 173 22 C 1S 0.00000 0.00008 0.00017 0.00001 0.00010 174 2S -0.00018 -0.00081 -0.00200 -0.00022 -0.00134 175 2PX -0.00047 -0.00228 -0.00088 -0.00166 -0.00248 176 2PY -0.00011 -0.00125 -0.00098 -0.00001 -0.00070 177 2PZ -0.00004 -0.00052 -0.00164 -0.00137 0.00016 178 3S -0.00161 0.00099 -0.00501 0.00085 -0.00083 179 3PX -0.00243 -0.00339 -0.00070 -0.00156 -0.00409 180 3PY 0.00000 -0.00237 -0.00033 -0.00065 -0.00092 181 3PZ 0.00011 0.00193 -0.00170 -0.00107 0.00023 182 4XX 0.00003 -0.00005 0.00000 -0.00013 0.00042 183 4YY -0.00001 -0.00008 -0.00015 0.00003 -0.00010 184 4ZZ 0.00002 0.00012 0.00037 0.00005 -0.00009 185 4XY 0.00003 0.00006 0.00007 -0.00007 0.00003 186 4XZ 0.00003 -0.00005 0.00006 -0.00006 -0.00002 187 4YZ 0.00002 0.00007 0.00007 -0.00005 0.00003 188 23 H 1S 0.00000 0.00013 0.00017 0.00018 0.00007 189 2S 0.00024 0.00124 0.00143 0.00115 0.00043 116 117 118 119 120 116 4XX 0.00298 117 4YY -0.00035 0.00328 118 4ZZ -0.00051 -0.00042 0.00313 119 4XY 0.00000 0.00000 0.00000 0.00255 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00121 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00754 -0.00140 -0.00146 0.00000 0.00171 123 2S 0.00803 -0.00271 -0.00464 0.00000 0.00034 124 17 H 1S -0.00144 -0.00139 0.00895 0.00000 0.00023 125 2S -0.00552 -0.00279 0.00958 0.00000 0.00000 126 18 O 1S 0.00001 -0.00006 0.00001 -0.00004 -0.00001 127 2S -0.00022 0.00173 -0.00020 0.00099 0.00019 128 2PX -0.00009 0.00157 0.00019 -0.00010 0.00003 129 2PY 0.00023 -0.00033 -0.00006 0.00244 0.00088 130 2PZ 0.00035 0.00107 0.00009 0.00122 0.00000 131 3S -0.00106 0.00563 -0.00164 0.00085 0.00009 132 3PX -0.00128 0.00226 0.00110 0.00029 -0.00005 133 3PY 0.00081 -0.00058 -0.00025 0.00114 0.00061 134 3PZ 0.00134 0.00157 -0.00103 0.00086 0.00017 135 4XX 0.00002 -0.00010 -0.00001 0.00000 0.00000 136 4YY 0.00002 -0.00004 0.00000 0.00016 0.00014 137 4ZZ -0.00004 -0.00006 0.00003 -0.00004 0.00000 138 4XY -0.00001 0.00011 0.00000 -0.00001 0.00000 139 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 140 4YZ 0.00001 0.00007 0.00000 0.00009 0.00000 141 19 O 1S 0.00001 -0.00006 0.00001 -0.00004 -0.00001 142 2S -0.00022 0.00173 -0.00020 0.00099 0.00019 143 2PX -0.00009 0.00157 0.00019 -0.00010 0.00003 144 2PY 0.00023 -0.00033 -0.00006 0.00244 0.00088 145 2PZ 0.00035 0.00107 0.00009 0.00122 0.00000 146 3S -0.00106 0.00563 -0.00164 0.00085 0.00009 147 3PX -0.00128 0.00226 0.00110 0.00029 -0.00005 148 3PY 0.00081 -0.00057 -0.00025 0.00114 0.00061 149 3PZ 0.00134 0.00157 -0.00103 0.00086 0.00017 150 4XX 0.00002 -0.00010 -0.00001 0.00000 0.00000 151 4YY 0.00002 -0.00004 0.00000 0.00016 0.00014 152 4ZZ -0.00004 -0.00006 0.00003 -0.00004 0.00000 153 4XY -0.00001 0.00011 0.00000 -0.00001 0.00000 154 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 155 4YZ 0.00001 0.00007 0.00000 0.00009 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00003 -0.00001 0.00001 0.00001 0.00000 158 2PX 0.00009 -0.00005 0.00006 0.00000 0.00006 159 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 160 2PZ 0.00007 -0.00003 0.00002 0.00002 0.00003 161 3S -0.00006 -0.00017 0.00023 0.00002 -0.00008 162 3PX 0.00027 -0.00046 0.00032 -0.00010 0.00004 163 3PY 0.00004 0.00005 -0.00010 -0.00004 0.00001 164 3PZ 0.00013 -0.00025 0.00015 -0.00005 0.00001 165 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00001 0.00000 0.00000 0.00001 0.00001 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00001 -0.00003 0.00000 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00003 -0.00001 0.00001 0.00001 0.00000 175 2PX 0.00009 -0.00005 0.00006 0.00000 0.00006 176 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 177 2PZ 0.00007 -0.00003 0.00002 0.00002 0.00003 178 3S -0.00006 -0.00017 0.00023 0.00002 -0.00008 179 3PX 0.00027 -0.00046 0.00032 -0.00010 0.00004 180 3PY 0.00004 0.00005 -0.00010 -0.00004 0.00001 181 3PZ 0.00013 -0.00025 0.00015 -0.00005 0.00001 182 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00001 0.00000 0.00000 0.00001 0.00001 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00001 -0.00003 0.00000 0.00000 121 122 123 124 125 121 4YZ 0.00235 122 16 H 1S 0.00000 0.22294 123 2S 0.00000 0.11285 0.16164 124 17 H 1S 0.00000 -0.00058 -0.00997 0.22259 125 2S 0.00000 -0.01097 -0.04053 0.11687 0.18528 126 18 O 1S -0.00003 0.00000 0.00004 0.00000 0.00006 127 2S 0.00077 -0.00005 -0.00092 -0.00004 -0.00079 128 2PX 0.00121 -0.00022 -0.00552 0.00002 0.00100 129 2PY 0.00176 -0.00004 -0.00111 -0.00004 -0.00101 130 2PZ -0.00002 0.00001 0.00048 -0.00022 -0.00699 131 3S 0.00062 -0.00144 -0.00055 -0.00192 -0.00674 132 3PX 0.00086 -0.00529 -0.02215 0.00067 0.00495 133 3PY 0.00081 -0.00047 -0.00294 -0.00077 -0.00371 134 3PZ 0.00080 0.00039 0.00218 -0.00539 -0.02735 135 4XX -0.00004 0.00009 0.00063 0.00000 -0.00015 136 4YY 0.00013 0.00000 -0.00031 0.00000 -0.00015 137 4ZZ 0.00000 -0.00001 -0.00025 0.00008 0.00077 138 4XY 0.00008 0.00003 -0.00010 0.00000 0.00002 139 4XZ 0.00000 0.00000 0.00000 0.00002 0.00005 140 4YZ 0.00001 0.00000 0.00001 0.00002 -0.00015 141 19 O 1S -0.00003 0.00000 0.00004 0.00000 0.00006 142 2S 0.00077 -0.00005 -0.00092 -0.00004 -0.00079 143 2PX 0.00121 -0.00022 -0.00552 0.00002 0.00100 144 2PY 0.00176 -0.00004 -0.00111 -0.00004 -0.00101 145 2PZ -0.00002 0.00001 0.00048 -0.00022 -0.00699 146 3S 0.00062 -0.00144 -0.00055 -0.00192 -0.00675 147 3PX 0.00086 -0.00529 -0.02216 0.00067 0.00495 148 3PY 0.00081 -0.00047 -0.00293 -0.00077 -0.00371 149 3PZ 0.00080 0.00039 0.00217 -0.00539 -0.02734 150 4XX -0.00004 0.00009 0.00063 0.00000 -0.00015 151 4YY 0.00013 0.00000 -0.00031 0.00000 -0.00015 152 4ZZ 0.00000 -0.00001 -0.00025 0.00008 0.00077 153 4XY 0.00008 0.00003 -0.00010 0.00000 0.00002 154 4XZ 0.00000 0.00000 0.00000 0.00002 0.00005 155 4YZ 0.00001 0.00000 0.00001 0.00002 -0.00015 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00014 0.00000 0.00010 158 2PX 0.00003 0.00000 0.00067 0.00000 0.00011 159 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00043 161 3S 0.00000 0.00005 -0.00049 0.00018 0.00203 162 3PX 0.00002 0.00023 0.00264 0.00017 0.00046 163 3PY -0.00004 0.00000 0.00036 -0.00008 -0.00046 164 3PZ -0.00002 0.00002 -0.00054 0.00017 0.00217 165 4XX 0.00001 0.00000 -0.00010 0.00000 0.00008 166 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00003 0.00000 -0.00012 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 169 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00003 170 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 172 2S 0.00000 0.00000 0.00011 -0.00001 -0.00035 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00014 0.00000 0.00010 175 2PX 0.00003 0.00000 0.00067 0.00000 0.00011 176 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00043 178 3S 0.00000 0.00005 -0.00050 0.00018 0.00203 179 3PX 0.00002 0.00024 0.00265 0.00017 0.00046 180 3PY -0.00004 0.00000 0.00036 -0.00008 -0.00046 181 3PZ -0.00002 0.00002 -0.00054 0.00017 0.00217 182 4XX 0.00001 0.00000 -0.00010 0.00000 0.00008 183 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00003 0.00000 -0.00012 185 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 186 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00003 187 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 189 2S 0.00000 0.00000 0.00011 -0.00001 -0.00035 126 127 128 129 130 126 18 O 1S 2.07618 127 2S -0.04171 0.50284 128 2PX 0.00000 0.00000 0.64517 129 2PY 0.00000 0.00000 0.00000 0.65533 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.72021 131 3S -0.04198 0.45994 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.20441 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.21116 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.23676 135 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 136 4YY -0.00042 -0.00462 0.00000 0.00000 0.00000 137 4ZZ -0.00045 -0.00364 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 -0.00001 0.00000 -0.00007 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 0.00035 0.00000 -0.00097 0.00000 147 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 148 3PY 0.00002 -0.00049 0.00000 -0.00579 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00002 -0.00004 -0.00014 0.00000 158 2PX 0.00000 -0.00003 0.00007 -0.00008 -0.00005 159 2PY 0.00000 -0.00005 -0.00011 -0.00028 -0.00011 160 2PZ 0.00000 -0.00002 -0.00005 -0.00004 0.00002 161 3S -0.00011 0.00179 -0.00091 -0.00384 0.00026 162 3PX 0.00000 -0.00003 0.00022 0.00076 -0.00065 163 3PY -0.00015 0.00174 0.00022 -0.00369 -0.00123 164 3PZ 0.00000 0.00025 -0.00027 0.00081 -0.00030 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00001 0.00001 0.00001 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00003 0.00007 0.00012 0.00000 173 22 C 1S 0.00000 -0.00002 -0.00020 -0.00004 -0.00009 174 2S -0.00005 0.00084 0.01074 0.00219 0.00440 175 2PX -0.00042 0.00767 0.01588 0.00589 0.01806 176 2PY -0.00005 0.00143 0.00598 -0.00059 0.00283 177 2PZ -0.00025 0.00479 0.01760 0.00302 0.00262 178 3S 0.00140 -0.02076 0.00352 0.00283 0.00488 179 3PX 0.00015 -0.00319 0.00072 -0.00019 0.00827 180 3PY -0.00027 0.00297 0.00077 0.00426 0.00120 181 3PZ 0.00046 -0.00553 0.00342 0.00014 -0.00135 182 4XX -0.00005 0.00122 -0.00088 0.00085 0.00372 183 4YY 0.00000 -0.00017 -0.00043 0.00014 -0.00029 184 4ZZ 0.00000 0.00011 0.00147 0.00022 -0.00052 185 4XY -0.00004 0.00084 0.00040 0.00020 0.00114 186 4XZ -0.00007 0.00144 0.00277 0.00106 0.00019 187 4YZ -0.00003 0.00052 0.00104 0.00012 0.00000 188 23 H 1S 0.00000 -0.00007 -0.00003 -0.00001 -0.00016 189 2S 0.00016 -0.00236 -0.00051 -0.00015 -0.00351 131 132 133 134 135 131 3S 0.78072 132 3PX 0.00000 0.26927 133 3PY 0.00000 0.00000 0.27224 134 3PZ 0.00000 0.00000 0.00000 0.31739 135 4XX -0.00300 0.00000 0.00000 0.00000 0.00091 136 4YY -0.01288 0.00000 0.00000 0.00000 -0.00008 137 4ZZ -0.00581 0.00000 0.00000 0.00000 0.00002 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00001 0.00000 0.00002 0.00000 0.00000 142 2S 0.00035 0.00000 -0.00049 0.00000 0.00000 143 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 144 2PY -0.00097 0.00000 -0.00579 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 146 3S 0.00634 0.00000 -0.00444 0.00000 -0.00002 147 3PX 0.00000 0.00091 0.00000 0.00000 0.00000 148 3PY -0.00444 0.00000 -0.02467 0.00000 -0.00007 149 3PZ 0.00000 0.00000 0.00000 0.00043 0.00000 150 4XX -0.00002 0.00000 -0.00007 0.00000 0.00000 151 4YY -0.00026 0.00000 0.00002 0.00000 0.00000 152 4ZZ 0.00001 0.00000 -0.00004 0.00000 0.00000 153 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 156 20 C 1S -0.00001 0.00004 0.00011 0.00000 0.00000 157 2S -0.00022 -0.00092 -0.00316 0.00003 0.00000 158 2PX -0.00039 0.00062 -0.00106 -0.00088 -0.00001 159 2PY 0.00117 -0.00115 -0.00316 -0.00165 -0.00004 160 2PZ -0.00121 -0.00104 -0.00071 -0.00016 0.00002 161 3S 0.00995 -0.00454 -0.01573 0.00163 0.00006 162 3PX 0.00081 -0.00090 0.00238 -0.00236 -0.00008 163 3PY 0.01252 0.00155 -0.00902 -0.00410 -0.00029 164 3PZ -0.00263 -0.00161 0.00201 -0.00235 0.00017 165 4XX -0.00007 -0.00002 -0.00008 0.00003 0.00000 166 4YY 0.00012 0.00009 0.00034 0.00005 0.00000 167 4ZZ 0.00003 0.00007 0.00001 -0.00003 0.00000 168 4XY 0.00002 0.00007 0.00014 0.00005 0.00000 169 4XZ -0.00002 0.00000 -0.00004 0.00000 0.00000 170 4YZ 0.00000 0.00006 0.00009 -0.00001 0.00000 171 21 H 1S 0.00001 0.00001 0.00003 0.00001 0.00000 172 2S 0.00028 0.00067 0.00120 -0.00002 0.00000 173 22 C 1S 0.00082 -0.00191 -0.00069 -0.00088 -0.00008 174 2S -0.00807 0.02093 0.00641 0.00728 0.00110 175 2PX 0.01397 0.01159 0.00954 0.02018 -0.00095 176 2PY -0.00376 0.00724 -0.00353 0.00355 0.00092 177 2PZ 0.00647 0.01851 0.00509 -0.00177 0.00145 178 3S -0.07408 0.00039 0.00741 0.01055 0.00210 179 3PX -0.00232 -0.00159 -0.00022 0.01078 -0.00121 180 3PY 0.00192 0.00003 0.01113 0.00224 0.00054 181 3PZ -0.01532 0.00086 0.00033 -0.00696 0.00143 182 4XX 0.00219 -0.00184 0.00134 0.00621 -0.00006 183 4YY -0.00013 -0.00137 -0.00053 -0.00097 -0.00001 184 4ZZ 0.00021 0.00375 0.00047 -0.00187 0.00006 185 4XY 0.00097 0.00003 0.00067 0.00070 0.00002 186 4XZ 0.00105 0.00095 0.00076 0.00000 0.00003 187 4YZ 0.00085 0.00066 0.00039 0.00001 -0.00002 188 23 H 1S -0.00325 -0.00006 -0.00013 -0.00319 0.00003 189 2S -0.01362 0.00098 -0.00035 -0.01274 0.00009 136 137 138 139 140 136 4YY 0.00284 137 4ZZ -0.00006 0.00080 138 4XY 0.00000 0.00000 0.00152 139 4XZ 0.00000 0.00000 0.00000 0.00046 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00026 0.00001 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 148 3PY 0.00002 -0.00004 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00002 0.00000 0.00002 0.00000 0.00001 158 2PX -0.00001 0.00001 0.00002 0.00000 0.00001 159 2PY -0.00004 -0.00002 0.00009 0.00001 0.00005 160 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 161 3S -0.00052 -0.00009 -0.00003 -0.00001 0.00002 162 3PX 0.00001 0.00001 0.00001 0.00000 0.00002 163 3PY -0.00050 -0.00017 0.00008 -0.00001 0.00002 164 3PZ 0.00017 -0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 -0.00001 0.00000 0.00000 0.00000 173 22 C 1S -0.00001 -0.00002 -0.00007 -0.00013 -0.00003 174 2S 0.00015 0.00016 0.00081 0.00128 0.00036 175 2PX 0.00052 0.00037 0.00082 0.00069 0.00119 176 2PY 0.00000 0.00044 0.00016 0.00037 0.00014 177 2PZ 0.00034 -0.00042 0.00106 -0.00007 0.00007 178 3S 0.00074 0.00085 0.00020 0.00037 0.00012 179 3PX -0.00008 0.00115 0.00001 0.00001 0.00022 180 3PY -0.00021 0.00016 0.00018 0.00003 0.00010 181 3PZ 0.00025 -0.00054 0.00008 0.00007 0.00000 182 4XX 0.00009 0.00000 -0.00004 0.00002 0.00016 183 4YY -0.00003 0.00001 0.00001 -0.00002 0.00000 184 4ZZ 0.00002 -0.00001 0.00004 -0.00001 -0.00003 185 4XY 0.00002 0.00000 0.00000 0.00003 -0.00002 186 4XZ 0.00008 -0.00002 0.00013 0.00005 0.00001 187 4YZ 0.00001 -0.00001 -0.00003 0.00000 0.00000 188 23 H 1S 0.00000 0.00008 0.00001 0.00007 0.00001 189 2S 0.00014 0.00047 0.00003 0.00008 0.00005 141 142 143 144 145 141 19 O 1S 2.07618 142 2S -0.04171 0.50284 143 2PX 0.00000 0.00000 0.64520 144 2PY 0.00000 0.00000 0.00000 0.65532 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.72020 146 3S -0.04198 0.45994 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.20443 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21115 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.23675 150 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00462 0.00000 0.00000 0.00000 152 4ZZ -0.00045 -0.00364 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 -0.00002 -0.00020 -0.00004 -0.00009 157 2S -0.00005 0.00084 0.01074 0.00219 0.00440 158 2PX -0.00042 0.00766 0.01588 0.00589 0.01807 159 2PY -0.00005 0.00143 0.00597 -0.00059 0.00282 160 2PZ -0.00025 0.00479 0.01760 0.00302 0.00262 161 3S 0.00140 -0.02075 0.00352 0.00283 0.00488 162 3PX 0.00015 -0.00319 0.00071 -0.00019 0.00827 163 3PY -0.00027 0.00297 0.00077 0.00426 0.00120 164 3PZ 0.00046 -0.00553 0.00342 0.00014 -0.00135 165 4XX -0.00005 0.00122 -0.00088 0.00085 0.00372 166 4YY 0.00000 -0.00017 -0.00043 0.00014 -0.00029 167 4ZZ 0.00000 0.00011 0.00147 0.00022 -0.00052 168 4XY -0.00004 0.00084 0.00039 0.00020 0.00114 169 4XZ -0.00007 0.00144 0.00277 0.00106 0.00020 170 4YZ -0.00003 0.00052 0.00103 0.00012 0.00000 171 21 H 1S 0.00000 -0.00007 -0.00003 -0.00001 -0.00016 172 2S 0.00016 -0.00236 -0.00051 -0.00015 -0.00351 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00002 -0.00004 -0.00014 0.00000 175 2PX 0.00000 -0.00003 0.00007 -0.00008 -0.00005 176 2PY 0.00000 -0.00005 -0.00011 -0.00028 -0.00011 177 2PZ 0.00000 -0.00002 -0.00005 -0.00004 0.00002 178 3S -0.00011 0.00179 -0.00092 -0.00384 0.00026 179 3PX 0.00000 -0.00003 0.00022 0.00076 -0.00065 180 3PY -0.00015 0.00174 0.00021 -0.00369 -0.00123 181 3PZ 0.00000 0.00025 -0.00027 0.00081 -0.00030 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00001 0.00001 0.00001 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00003 0.00007 0.00012 0.00000 146 147 148 149 150 146 3S 0.78074 147 3PX 0.00000 0.26931 148 3PY 0.00000 0.00000 0.27223 149 3PZ 0.00000 0.00000 0.00000 0.31737 150 4XX -0.00300 0.00000 0.00000 0.00000 0.00091 151 4YY -0.01287 0.00000 0.00000 0.00000 -0.00008 152 4ZZ -0.00581 0.00000 0.00000 0.00000 0.00002 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00082 -0.00191 -0.00069 -0.00088 -0.00008 157 2S -0.00807 0.02093 0.00640 0.00728 0.00110 158 2PX 0.01396 0.01158 0.00953 0.02018 -0.00095 159 2PY -0.00376 0.00724 -0.00353 0.00355 0.00092 160 2PZ 0.00647 0.01852 0.00509 -0.00177 0.00145 161 3S -0.07407 0.00039 0.00740 0.01055 0.00210 162 3PX -0.00232 -0.00159 -0.00022 0.01079 -0.00121 163 3PY 0.00192 0.00003 0.01113 0.00224 0.00054 164 3PZ -0.01533 0.00086 0.00033 -0.00696 0.00143 165 4XX 0.00219 -0.00184 0.00134 0.00621 -0.00006 166 4YY -0.00014 -0.00137 -0.00053 -0.00097 -0.00001 167 4ZZ 0.00021 0.00375 0.00047 -0.00187 0.00006 168 4XY 0.00097 0.00003 0.00067 0.00070 0.00002 169 4XZ 0.00105 0.00095 0.00076 0.00000 0.00003 170 4YZ 0.00085 0.00066 0.00039 0.00001 -0.00002 171 21 H 1S -0.00325 -0.00006 -0.00013 -0.00319 0.00003 172 2S -0.01362 0.00098 -0.00035 -0.01274 0.00009 173 22 C 1S -0.00001 0.00004 0.00011 0.00000 0.00000 174 2S -0.00022 -0.00092 -0.00316 0.00003 0.00000 175 2PX -0.00039 0.00062 -0.00106 -0.00088 -0.00001 176 2PY 0.00116 -0.00116 -0.00315 -0.00165 -0.00004 177 2PZ -0.00121 -0.00104 -0.00071 -0.00016 0.00002 178 3S 0.00994 -0.00454 -0.01573 0.00162 0.00006 179 3PX 0.00081 -0.00090 0.00239 -0.00236 -0.00008 180 3PY 0.01252 0.00155 -0.00901 -0.00410 -0.00029 181 3PZ -0.00263 -0.00161 0.00201 -0.00234 0.00017 182 4XX -0.00007 -0.00002 -0.00008 0.00003 0.00000 183 4YY 0.00012 0.00009 0.00034 0.00005 0.00000 184 4ZZ 0.00003 0.00007 0.00001 -0.00003 0.00000 185 4XY 0.00002 0.00007 0.00014 0.00005 0.00000 186 4XZ -0.00002 0.00000 -0.00004 0.00000 0.00000 187 4YZ 0.00000 0.00006 0.00009 -0.00001 0.00000 188 23 H 1S 0.00001 0.00001 0.00003 0.00001 0.00000 189 2S 0.00028 0.00067 0.00120 -0.00002 0.00000 151 152 153 154 155 151 4YY 0.00284 152 4ZZ -0.00006 0.00080 153 4XY 0.00000 0.00000 0.00152 154 4XZ 0.00000 0.00000 0.00000 0.00046 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 156 20 C 1S -0.00001 -0.00002 -0.00007 -0.00013 -0.00003 157 2S 0.00015 0.00016 0.00081 0.00129 0.00036 158 2PX 0.00052 0.00037 0.00082 0.00069 0.00119 159 2PY 0.00000 0.00044 0.00016 0.00037 0.00014 160 2PZ 0.00034 -0.00042 0.00106 -0.00007 0.00007 161 3S 0.00074 0.00085 0.00020 0.00037 0.00012 162 3PX -0.00008 0.00115 0.00001 0.00001 0.00022 163 3PY -0.00021 0.00016 0.00018 0.00003 0.00010 164 3PZ 0.00025 -0.00054 0.00008 0.00007 0.00000 165 4XX 0.00008 0.00000 -0.00004 0.00002 0.00016 166 4YY -0.00003 0.00001 0.00001 -0.00002 0.00000 167 4ZZ 0.00002 -0.00001 0.00004 -0.00001 -0.00003 168 4XY 0.00002 0.00000 0.00000 0.00003 -0.00002 169 4XZ 0.00008 -0.00002 0.00013 0.00005 0.00001 170 4YZ 0.00001 -0.00001 -0.00003 0.00000 0.00000 171 21 H 1S 0.00000 0.00008 0.00001 0.00007 0.00001 172 2S 0.00014 0.00047 0.00003 0.00008 0.00005 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00002 0.00000 0.00002 0.00000 0.00001 175 2PX -0.00001 0.00001 0.00002 0.00000 0.00001 176 2PY -0.00004 -0.00002 0.00009 0.00001 0.00005 177 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 178 3S -0.00052 -0.00009 -0.00003 -0.00001 0.00002 179 3PX 0.00001 0.00001 0.00001 0.00000 0.00002 180 3PY -0.00050 -0.00017 0.00008 -0.00001 0.00002 181 3PZ 0.00017 -0.00001 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 -0.00001 0.00000 0.00000 0.00000 156 157 158 159 160 156 20 C 1S 2.05308 157 2S -0.01377 0.33270 158 2PX 0.00000 0.00000 0.34242 159 2PY 0.00000 0.00000 0.00000 0.42495 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.38143 161 3S -0.03365 0.22866 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.09261 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.06604 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.09840 165 4XX -0.00093 -0.00908 0.00000 0.00000 0.00000 166 4YY -0.00141 0.00066 0.00000 0.00000 0.00000 167 4ZZ -0.00117 -0.00410 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00241 0.03866 0.00589 0.04491 0.04989 172 2S -0.00196 0.02213 0.00208 0.02490 0.02999 173 22 C 1S 0.00000 -0.00063 0.00000 -0.00272 0.00000 174 2S -0.00063 0.01386 0.00000 0.04191 0.00000 175 2PX 0.00000 0.00000 0.01372 0.00000 0.00000 176 2PY -0.00272 0.04191 0.00000 0.09851 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.01086 178 3S 0.00026 0.01029 0.00000 0.03374 0.00000 179 3PX 0.00000 0.00000 0.01740 0.00000 0.00000 180 3PY 0.00028 0.00862 0.00000 0.01848 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.01781 182 4XX 0.00000 -0.00062 0.00000 -0.00158 0.00000 183 4YY -0.00026 0.00347 0.00000 0.00307 0.00000 184 4ZZ 0.00000 -0.00060 0.00000 -0.00128 0.00000 185 4XY 0.00000 0.00000 0.00188 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00225 188 23 H 1S 0.00000 -0.00015 0.00000 -0.00039 -0.00002 189 2S 0.00021 -0.00327 -0.00019 -0.00528 -0.00050 161 162 163 164 165 161 3S 0.32942 162 3PX 0.00000 0.10157 163 3PY 0.00000 0.00000 0.05235 164 3PZ 0.00000 0.00000 0.00000 0.10255 165 4XX -0.00729 0.00000 0.00000 0.00000 0.00284 166 4YY 0.00120 0.00000 0.00000 0.00000 -0.00031 167 4ZZ -0.00279 0.00000 0.00000 0.00000 -0.00014 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.05419 0.00196 0.01352 0.02314 -0.00151 172 2S 0.03687 -0.00090 0.00987 0.02397 -0.00284 173 22 C 1S 0.00026 0.00000 0.00028 0.00000 0.00000 174 2S 0.01029 0.00000 0.00862 0.00000 -0.00062 175 2PX 0.00000 0.01740 0.00000 0.00000 0.00000 176 2PY 0.03374 0.00000 0.01848 0.00000 -0.00158 177 2PZ 0.00000 0.00000 0.00000 0.01782 0.00000 178 3S -0.01361 0.00000 -0.01172 0.00000 -0.00118 179 3PX 0.00000 0.01746 0.00000 0.00000 0.00000 180 3PY -0.01172 0.00000 0.00241 0.00000 -0.00137 181 3PZ 0.00000 0.00000 0.00000 0.02684 0.00000 182 4XX -0.00118 0.00000 -0.00137 0.00000 0.00003 183 4YY 0.00357 0.00000 0.00124 0.00000 -0.00004 184 4ZZ -0.00192 0.00000 -0.00095 0.00000 0.00000 185 4XY 0.00000 0.00103 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00116 0.00000 188 23 H 1S -0.00361 0.00010 -0.00422 -0.00024 0.00000 189 2S -0.01447 0.00014 -0.00811 -0.00032 0.00025 166 167 168 169 170 166 4YY 0.00121 167 4ZZ -0.00008 0.00151 168 4XY 0.00000 0.00000 0.00141 169 4XZ 0.00000 0.00000 0.00000 0.00146 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00192 171 21 H 1S 0.00020 0.00153 0.00051 0.00025 0.00407 172 2S 0.00017 0.00253 0.00011 0.00004 0.00070 173 22 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 174 2S 0.00347 -0.00060 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00188 0.00000 0.00000 176 2PY 0.00307 -0.00128 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00225 178 3S 0.00356 -0.00192 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00103 0.00000 0.00000 180 3PY 0.00124 -0.00095 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00116 182 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 183 4YY -0.00001 -0.00004 0.00000 0.00000 0.00000 184 4ZZ -0.00004 0.00004 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00020 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 189 2S -0.00030 0.00023 0.00000 0.00001 0.00019 171 172 173 174 175 171 21 H 1S 0.21684 172 2S 0.10232 0.12976 173 22 C 1S 0.00000 0.00021 2.05308 174 2S -0.00015 -0.00327 -0.01377 0.33270 175 2PX 0.00000 -0.00019 0.00000 0.00000 0.34242 176 2PY -0.00039 -0.00528 0.00000 0.00000 0.00000 177 2PZ -0.00002 -0.00050 0.00000 0.00000 0.00000 178 3S -0.00361 -0.01447 -0.03365 0.22866 0.00000 179 3PX 0.00010 0.00014 0.00000 0.00000 0.09261 180 3PY -0.00422 -0.00811 0.00000 0.00000 0.00000 181 3PZ -0.00024 -0.00032 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00025 -0.00093 -0.00908 0.00000 183 4YY 0.00000 -0.00030 -0.00141 0.00065 0.00000 184 4ZZ 0.00000 0.00023 -0.00117 -0.00410 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4YZ 0.00003 0.00019 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00016 -0.00241 0.03865 0.00590 189 2S -0.00016 -0.00072 -0.00196 0.02213 0.00208 176 177 178 179 180 176 2PY 0.42494 177 2PZ 0.00000 0.38144 178 3S 0.00000 0.00000 0.32942 179 3PX 0.00000 0.00000 0.00000 0.10157 180 3PY 0.06603 0.00000 0.00000 0.00000 0.05234 181 3PZ 0.00000 0.09840 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00730 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00119 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00279 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.04490 0.04990 0.05419 0.00196 0.01351 189 2S 0.02490 0.02999 0.03686 -0.00090 0.00987 181 182 183 184 185 181 3PZ 0.10254 182 4XX 0.00000 0.00284 183 4YY 0.00000 -0.00031 0.00121 184 4ZZ 0.00000 -0.00014 -0.00008 0.00151 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00141 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.02315 -0.00151 0.00020 0.00153 0.00051 189 2S 0.02398 -0.00284 0.00016 0.00253 0.00011 186 187 188 189 186 4XZ 0.00146 187 4YZ 0.00000 0.00192 188 23 H 1S 0.00025 0.00407 0.21684 189 2S 0.00004 0.00070 0.10232 0.12977 Gross orbital populations: 1 1 1 C 1S 1.99281 2 2S 0.70141 3 2PX 0.62544 4 2PY 0.72165 5 2PZ 0.68155 6 3S 0.60321 7 3PX 0.30460 8 3PY 0.25721 9 3PZ 0.25875 10 4XX -0.01400 11 4YY 0.01101 12 4ZZ -0.00501 13 4XY 0.00445 14 4XZ 0.00748 15 4YZ 0.00652 16 2 H 1S 0.53364 17 2S 0.33920 18 3 C 1S 1.99197 19 2S 0.70230 20 2PX 0.66080 21 2PY 0.74642 22 2PZ 0.67726 23 3S 0.50064 24 3PX 0.30130 25 3PY 0.20193 26 3PZ 0.31653 27 4XX -0.00998 28 4YY 0.00140 29 4ZZ -0.00732 30 4XY 0.00900 31 4XZ 0.00562 32 4YZ 0.00981 33 4 C 1S 1.99197 34 2S 0.70231 35 2PX 0.66079 36 2PY 0.74643 37 2PZ 0.67726 38 3S 0.50065 39 3PX 0.30128 40 3PY 0.20194 41 3PZ 0.31652 42 4XX -0.00998 43 4YY 0.00140 44 4ZZ -0.00733 45 4XY 0.00900 46 4XZ 0.00562 47 4YZ 0.00981 48 5 C 1S 1.99281 49 2S 0.70141 50 2PX 0.62545 51 2PY 0.72167 52 2PZ 0.68153 53 3S 0.60319 54 3PX 0.30461 55 3PY 0.25716 56 3PZ 0.25876 57 4XX -0.01400 58 4YY 0.01101 59 4ZZ -0.00502 60 4XY 0.00445 61 4XZ 0.00748 62 4YZ 0.00652 63 6 H 1S 0.53364 64 2S 0.33920 65 7 C 1S 1.99221 66 2S 0.68102 67 2PX 0.71910 68 2PY 0.68985 69 2PZ 0.69611 70 3S 0.58733 71 3PX 0.33867 72 3PY 0.26389 73 3PZ 0.28327 74 4XX 0.00486 75 4YY -0.00227 76 4ZZ -0.00063 77 4XY 0.00702 78 4XZ 0.00957 79 4YZ 0.00772 80 8 H 1S 0.52755 81 2S 0.32788 82 9 H 1S 0.52594 83 2S 0.33048 84 10 C 1S 1.99221 85 2S 0.68102 86 2PX 0.71909 87 2PY 0.68985 88 2PZ 0.69611 89 3S 0.58734 90 3PX 0.33865 91 3PY 0.26388 92 3PZ 0.28331 93 4XX 0.00486 94 4YY -0.00227 95 4ZZ -0.00064 96 4XY 0.00702 97 4XZ 0.00957 98 4YZ 0.00772 99 11 H 1S 0.52756 100 2S 0.32790 101 12 H 1S 0.52593 102 2S 0.33048 103 13 H 1S 0.53332 104 2S 0.35120 105 14 H 1S 0.53332 106 2S 0.35120 107 15 C 1S 1.99201 108 2S 0.71310 109 2PX 0.70877 110 2PY 0.51737 111 2PZ 0.73263 112 3S 0.47412 113 3PX 0.23622 114 3PY 0.10667 115 3PZ 0.25024 116 4XX 0.01194 117 4YY 0.00118 118 4ZZ 0.01378 119 4XY 0.01802 120 4XZ 0.00776 121 4YZ 0.01628 122 16 H 1S 0.53862 123 2S 0.30637 124 17 H 1S 0.53904 125 2S 0.31149 126 18 O 1S 1.99238 127 2S 0.89918 128 2PX 0.93243 129 2PY 0.94934 130 2PZ 1.01545 131 3S 1.02323 132 3PX 0.52034 133 3PY 0.56558 134 3PZ 0.58453 135 4XX 0.00086 136 4YY -0.00162 137 4ZZ -0.00654 138 4XY 0.00754 139 4XZ 0.00382 140 4YZ 0.00628 141 19 O 1S 1.99238 142 2S 0.89918 143 2PX 0.93246 144 2PY 0.94932 145 2PZ 1.01543 146 3S 1.02323 147 3PX 0.52038 148 3PY 0.56556 149 3PZ 0.58452 150 4XX 0.00085 151 4YY -0.00162 152 4ZZ -0.00653 153 4XY 0.00754 154 4XZ 0.00382 155 4YZ 0.00628 156 20 C 1S 1.99238 157 2S 0.70395 158 2PX 0.58743 159 2PY 0.75199 160 2PZ 0.65507 161 3S 0.50409 162 3PX 0.23750 163 3PY 0.17145 164 3PZ 0.27956 165 4XX -0.00693 166 4YY 0.00815 167 4ZZ -0.00343 168 4XY 0.01082 169 4XZ 0.01094 170 4YZ 0.01430 171 21 H 1S 0.53223 172 2S 0.29825 173 22 C 1S 1.99238 174 2S 0.70395 175 2PX 0.58744 176 2PY 0.75198 177 2PZ 0.65508 178 3S 0.50408 179 3PX 0.23746 180 3PY 0.17143 181 3PZ 0.27958 182 4XX -0.00693 183 4YY 0.00815 184 4ZZ -0.00343 185 4XY 0.01082 186 4XZ 0.01094 187 4YZ 0.01430 188 23 H 1S 0.53223 189 2S 0.29826 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029768 0.363140 0.511357 -0.044480 -0.023854 0.000206 2 H 0.363140 0.610286 -0.041427 0.007152 0.000206 -0.000004 3 C 0.511357 -0.041427 4.926717 0.551172 -0.044493 0.007151 4 C -0.044480 0.007152 0.551172 4.926685 0.511356 -0.041429 5 C -0.023854 0.000206 -0.044493 0.511356 5.029720 0.363147 6 H 0.000206 -0.000004 0.007151 -0.041429 0.363147 0.610267 7 C 0.375289 -0.050000 -0.021559 -0.030721 -0.035363 0.005444 8 H -0.034021 -0.000701 0.003919 0.000943 0.001753 -0.000175 9 H -0.038341 -0.000812 -0.006110 0.002113 0.002049 -0.000125 10 C -0.035370 0.005445 -0.030721 -0.021561 0.375285 -0.050000 11 H 0.001754 -0.000175 0.000943 0.003919 -0.034002 -0.000704 12 H 0.002048 -0.000125 0.002115 -0.006115 -0.038352 -0.000809 13 H -0.053715 -0.007466 0.368705 -0.050671 0.006254 -0.000136 14 H 0.006254 -0.000136 -0.050672 0.368701 -0.053714 -0.007465 15 C 0.000314 -0.000094 -0.000148 -0.000148 0.000314 -0.000094 16 H -0.000132 0.000001 0.000013 0.000013 -0.000132 0.000001 17 H 0.000910 0.000011 -0.000070 -0.000070 0.000911 0.000011 18 O -0.000631 -0.000023 0.000993 0.001072 -0.021084 0.001400 19 O -0.021075 0.001400 0.001073 0.000993 -0.000632 -0.000023 20 C 0.159147 -0.014286 -0.034457 -0.032989 -0.011951 0.001869 21 H -0.031332 -0.001372 -0.006347 0.002518 0.001796 -0.000049 22 C -0.011959 0.001871 -0.033012 -0.034448 0.159145 -0.014272 23 H 0.001796 -0.000049 0.002521 -0.006343 -0.031317 -0.001369 7 8 9 10 11 12 1 C 0.375289 -0.034021 -0.038341 -0.035370 0.001754 0.002048 2 H -0.050000 -0.000701 -0.000812 0.005445 -0.000175 -0.000125 3 C -0.021559 0.003919 -0.006110 -0.030721 0.000943 0.002115 4 C -0.030721 0.000943 0.002113 -0.021561 0.003919 -0.006115 5 C -0.035363 0.001753 0.002049 0.375285 -0.034002 -0.038352 6 H 0.005444 -0.000175 -0.000125 -0.050000 -0.000704 -0.000809 7 C 5.061563 0.352016 0.372519 0.339183 -0.030490 -0.032922 8 H 0.352016 0.608705 -0.040768 -0.030480 -0.014027 0.004662 9 H 0.372519 -0.040768 0.604315 -0.032922 0.004662 -0.013178 10 C 0.339183 -0.030480 -0.032922 5.061515 0.352022 0.372521 11 H -0.030490 -0.014027 0.004662 0.352022 0.608742 -0.040776 12 H -0.032922 0.004662 -0.013178 0.372521 -0.040776 0.604333 13 H 0.005456 -0.000192 -0.000043 -0.000188 0.000016 0.000006 14 H -0.000187 0.000016 0.000006 0.005456 -0.000192 -0.000043 15 C -0.000423 -0.000783 -0.000022 -0.000425 -0.000781 -0.000022 16 H 0.000098 0.000317 -0.000002 0.000098 0.000316 -0.000002 17 H 0.000556 -0.001637 0.000047 0.000552 -0.001634 0.000047 18 O 0.001087 -0.000046 -0.000035 -0.007156 0.016344 0.000097 19 O -0.007183 0.016372 0.000097 0.001088 -0.000046 -0.000035 20 C -0.009662 -0.012465 0.002676 -0.018637 0.001400 0.000377 21 H 0.001368 0.000687 -0.000098 0.000292 -0.000069 0.000006 22 C -0.018643 0.001401 0.000377 -0.009653 -0.012446 0.002675 23 H 0.000292 -0.000069 0.000006 0.001368 0.000686 -0.000098 13 14 15 16 17 18 1 C -0.053715 0.006254 0.000314 -0.000132 0.000910 -0.000631 2 H -0.007466 -0.000136 -0.000094 0.000001 0.000011 -0.000023 3 C 0.368705 -0.050672 -0.000148 0.000013 -0.000070 0.000993 4 C -0.050671 0.368701 -0.000148 0.000013 -0.000070 0.001072 5 C 0.006254 -0.053714 0.000314 -0.000132 0.000911 -0.021084 6 H -0.000136 -0.007465 -0.000094 0.000001 0.000011 0.001400 7 C 0.005456 -0.000187 -0.000423 0.000098 0.000556 0.001087 8 H -0.000192 0.000016 -0.000783 0.000317 -0.001637 -0.000046 9 H -0.000043 0.000006 -0.000022 -0.000002 0.000047 -0.000035 10 C -0.000188 0.005456 -0.000425 0.000098 0.000552 -0.007156 11 H 0.000016 -0.000192 -0.000781 0.000316 -0.001634 0.016344 12 H 0.000006 -0.000043 -0.000022 -0.000002 0.000047 0.000097 13 H 0.622241 -0.007451 0.000000 0.000000 0.000000 0.000002 14 H -0.007451 0.622238 0.000000 0.000000 0.000000 -0.000032 15 C 0.000000 0.000000 4.680585 0.364847 0.357207 0.246434 16 H 0.000000 0.000000 0.364847 0.610287 -0.062041 -0.037508 17 H 0.000000 0.000000 0.357207 -0.062041 0.641600 -0.047771 18 O 0.000002 -0.000032 0.246434 -0.037508 -0.047771 8.238493 19 O -0.000032 0.000002 0.246436 -0.037508 -0.047765 -0.040235 20 C 0.001183 -0.000002 -0.052126 0.003053 0.005201 -0.032248 21 H 0.000553 0.000003 0.005572 0.000110 -0.000368 0.002414 22 C -0.000002 0.001182 -0.052125 0.003056 0.005198 0.209178 23 H 0.000003 0.000553 0.005573 0.000110 -0.000368 -0.037954 19 20 21 22 23 1 C -0.021075 0.159147 -0.031332 -0.011959 0.001796 2 H 0.001400 -0.014286 -0.001372 0.001871 -0.000049 3 C 0.001073 -0.034457 -0.006347 -0.033012 0.002521 4 C 0.000993 -0.032989 0.002518 -0.034448 -0.006343 5 C -0.000632 -0.011951 0.001796 0.159145 -0.031317 6 H -0.000023 0.001869 -0.000049 -0.014272 -0.001369 7 C -0.007183 -0.009662 0.001368 -0.018643 0.000292 8 H 0.016372 -0.012465 0.000687 0.001401 -0.000069 9 H 0.000097 0.002676 -0.000098 0.000377 0.000006 10 C 0.001088 -0.018637 0.000292 -0.009653 0.001368 11 H -0.000046 0.001400 -0.000069 -0.012446 0.000686 12 H -0.000035 0.000377 0.000006 0.002675 -0.000098 13 H -0.000032 0.001183 0.000553 -0.000002 0.000003 14 H 0.000002 -0.000002 0.000003 0.001182 0.000553 15 C 0.246436 -0.052126 0.005572 -0.052125 0.005573 16 H -0.037508 0.003053 0.000110 0.003056 0.000110 17 H -0.047765 0.005201 -0.000368 0.005198 -0.000368 18 O -0.040235 -0.032248 0.002414 0.209178 -0.037954 19 O 8.238501 0.209160 -0.037953 -0.032247 0.002416 20 C 0.209160 4.956524 0.382457 0.452959 -0.039912 21 H -0.037953 0.382457 0.551241 -0.039905 -0.001044 22 C -0.032247 0.452959 -0.039905 4.956458 0.382444 23 H 0.002416 -0.039912 -0.001044 0.382444 0.551253 Mulliken charges: 1 1 C -0.157076 2 H 0.127159 3 C -0.107663 4 C -0.107661 5 C -0.157040 6 H 0.127157 7 C -0.277714 8 H 0.144572 9 H 0.143588 10 C -0.277712 11 H 0.144538 12 H 0.143591 13 H 0.115476 14 H 0.115482 15 C 0.199907 16 H 0.155006 17 H 0.149470 18 O -0.492793 19 O -0.492804 20 C 0.082728 21 H 0.169519 22 C 0.082768 23 H 0.169502 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029917 3 C 0.007814 4 C 0.007821 5 C -0.029882 7 C 0.010446 10 C 0.010416 15 C 0.504383 18 O -0.492793 19 O -0.492804 20 C 0.252247 22 C 0.252270 APT charges: 1 1 C -0.592951 2 H 0.460218 3 C -0.484359 4 C -0.484311 5 C -0.592936 6 H 0.460261 7 C -0.861155 8 H 0.334888 9 H 0.546147 10 C -0.861272 11 H 0.334967 12 H 0.546121 13 H 0.584566 14 H 0.584583 15 C -0.539761 16 H 0.630736 17 H 0.319698 18 O -0.345460 19 O -0.345516 20 C -0.365200 21 H 0.518017 22 C -0.365281 23 H 0.517998 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.132733 3 C 0.100207 4 C 0.100271 5 C -0.132675 7 C 0.019880 10 C 0.019816 15 C 0.410673 18 O -0.345460 19 O -0.345516 20 C 0.152818 22 C 0.152717 Electronic spatial extent (au): = 1390.7845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3097 Y= 0.0001 Z= -0.2094 Tot= 0.3738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8598 YY= -66.1582 ZZ= -61.7288 XY= -0.0005 XZ= -2.6023 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2775 YY= -1.5760 ZZ= 2.8534 XY= -0.0005 XZ= -2.6023 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8726 YYY= 0.0001 ZZZ= -2.9541 XYY= 5.2695 XXY= -0.0033 XXZ= 1.4963 XZZ= -3.9411 YZZ= 0.0001 YYZ= -5.0904 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.4958 YYYY= -454.7206 ZZZZ= -407.1545 XXXY= -0.0015 XXXZ= -19.5373 YYYX= -0.0054 YYYZ= -0.0041 ZZZX= 0.3814 ZZZY= 0.0002 XXYY= -253.5332 XXZZ= -216.4274 YYZZ= -137.9519 XXYZ= 0.0000 YYXZ= -3.5045 ZZXY= 0.0022 N-N= 6.604999988438D+02 E-N=-2.486053781840D+03 KE= 4.958094709501D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170435 29.026838 2 O -19.170429 29.026960 3 O -10.293251 15.889667 4 O -10.241241 15.882510 5 O -10.240713 15.893947 6 O -10.188203 15.891592 7 O -10.188179 15.884895 8 O -10.180514 15.882660 9 O -10.180317 15.889289 10 O -10.166796 15.876191 11 O -10.166284 15.886105 12 O -1.088072 2.283546 13 O -0.999383 2.767628 14 O -0.835083 1.394706 15 O -0.760561 1.677493 16 O -0.734136 1.497511 17 O -0.732316 1.513678 18 O -0.641314 1.900768 19 O -0.612379 1.610792 20 O -0.599431 1.542442 21 O -0.587124 1.401533 22 O -0.527546 1.247101 23 O -0.511468 1.103810 24 O -0.493559 1.049573 25 O -0.470955 1.359535 26 O -0.443144 1.027715 27 O -0.442923 1.608588 28 O -0.434983 1.690304 29 O -0.406473 1.392581 30 O -0.399571 1.219036 31 O -0.388391 1.811863 32 O -0.385879 1.223158 33 O -0.372192 1.423006 34 O -0.355801 1.385141 35 O -0.347158 2.473647 36 O -0.324461 1.482176 37 O -0.317526 1.405695 38 O -0.313652 1.774254 39 O -0.279437 1.502709 40 O -0.202602 1.352085 41 O -0.183878 1.752006 42 V 0.000733 1.510764 43 V 0.017753 1.637709 44 V 0.080543 0.954928 45 V 0.107051 1.041444 46 V 0.113903 1.991071 47 V 0.120978 0.961656 48 V 0.125973 1.514202 49 V 0.132779 1.334388 50 V 0.144516 1.274032 51 V 0.146381 1.253997 52 V 0.164481 1.925301 53 V 0.168391 1.646708 54 V 0.175843 1.299282 55 V 0.191581 1.262898 56 V 0.192285 1.997571 57 V 0.203073 1.233102 58 V 0.228825 1.228326 59 V 0.235364 1.167326 60 V 0.242950 1.427635 61 V 0.252964 1.464741 62 V 0.309576 1.689239 63 V 0.313846 1.508023 64 V 0.327891 1.919499 65 V 0.358487 2.545081 66 V 0.437466 1.981492 67 V 0.471545 1.808788 68 V 0.475906 1.813638 69 V 0.493258 1.677273 70 V 0.513327 2.067994 71 V 0.522685 1.954462 72 V 0.542365 2.475754 73 V 0.544408 1.920189 74 V 0.552834 1.952165 75 V 0.561830 2.277166 76 V 0.574668 2.142474 77 V 0.605499 2.269712 78 V 0.618999 1.980545 79 V 0.636768 1.989841 80 V 0.646215 2.490591 81 V 0.677815 2.473495 82 V 0.688266 2.500748 83 V 0.708609 2.479191 84 V 0.722632 2.480928 85 V 0.745055 2.569198 86 V 0.771359 2.527172 87 V 0.778568 2.228433 88 V 0.801058 2.668565 89 V 0.807652 2.459175 90 V 0.816182 2.574405 91 V 0.834041 2.514475 92 V 0.850855 2.703542 93 V 0.851742 2.261540 94 V 0.856987 2.778699 95 V 0.881761 2.806163 96 V 0.882727 2.627063 97 V 0.888646 2.727577 98 V 0.893888 2.460956 99 V 0.896009 2.577686 100 V 0.914053 2.683175 101 V 0.924707 2.584089 102 V 0.941928 2.582517 103 V 0.952616 2.695484 104 V 1.007917 2.239718 105 V 1.014782 2.432135 106 V 1.026709 2.835659 107 V 1.038071 2.336621 108 V 1.097739 3.176118 109 V 1.098709 2.941754 110 V 1.129607 2.461154 111 V 1.187418 2.701496 112 V 1.188704 3.037168 113 V 1.223270 2.411604 114 V 1.236829 2.496704 115 V 1.281788 2.619727 116 V 1.292318 2.575691 117 V 1.378393 2.658453 118 V 1.379730 2.833199 119 V 1.428320 2.612409 120 V 1.444483 2.590145 121 V 1.450885 2.632986 122 V 1.482619 2.611998 123 V 1.502814 2.854130 124 V 1.518742 2.815171 125 V 1.531075 2.760521 126 V 1.622153 2.793527 127 V 1.647099 2.764987 128 V 1.665565 2.877716 129 V 1.713949 2.911276 130 V 1.736623 2.905689 131 V 1.771975 2.929520 132 V 1.775579 3.074835 133 V 1.795634 3.099256 134 V 1.855955 3.224121 135 V 1.862772 3.107653 136 V 1.899391 3.317339 137 V 1.915600 3.229693 138 V 1.931442 3.860308 139 V 1.969223 3.391581 140 V 1.987777 3.402547 141 V 1.993934 3.617171 142 V 2.005473 3.415570 143 V 2.027530 3.665986 144 V 2.032406 3.533179 145 V 2.057472 3.452287 146 V 2.104198 3.470952 147 V 2.128692 3.541236 148 V 2.158772 3.709502 149 V 2.163754 3.695504 150 V 2.218095 3.479310 151 V 2.240170 3.498165 152 V 2.258276 3.596362 153 V 2.270205 3.522914 154 V 2.304354 3.965606 155 V 2.314267 3.629566 156 V 2.320765 3.612424 157 V 2.385414 3.744572 158 V 2.409824 3.825974 159 V 2.411481 3.714469 160 V 2.445129 3.898519 161 V 2.457697 3.856374 162 V 2.484077 3.900943 163 V 2.525418 3.951322 164 V 2.547622 4.030212 165 V 2.595639 4.300138 166 V 2.629197 4.422957 167 V 2.673314 4.227636 168 V 2.691265 4.250954 169 V 2.698567 4.367700 170 V 2.704132 4.335369 171 V 2.736989 4.261341 172 V 2.756526 4.301600 173 V 2.834005 4.415768 174 V 2.849219 4.641414 175 V 2.859968 4.635476 176 V 2.945388 4.770576 177 V 3.118512 4.888232 178 V 3.142375 4.867323 179 V 4.014545 10.856219 180 V 4.145411 10.684680 181 V 4.149626 10.153402 182 V 4.251744 10.325374 183 V 4.276321 10.303079 184 V 4.373859 10.565077 185 V 4.412392 10.414740 186 V 4.468044 10.422420 187 V 4.512088 10.458740 188 V 4.677925 10.784282 189 V 4.941022 11.865207 Total kinetic energy from orbitals= 4.958094709501D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.521 -0.003 175.147 -1.187 -0.011 128.425 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019803483 0.001099393 -0.007031148 2 1 -0.004472353 -0.000257501 0.000207083 3 6 -0.018767242 0.018687225 0.000432609 4 6 -0.018763751 -0.018691050 0.000423103 5 6 0.019814889 -0.001116219 -0.007028011 6 1 -0.004463614 0.000261133 0.000198423 7 6 0.000902286 -0.008994078 0.012532850 8 1 -0.008495949 0.000252126 -0.003075059 9 1 0.004645437 0.001708977 -0.004546580 10 6 0.000884097 0.008981600 0.012547372 11 1 -0.008486494 -0.000236053 -0.003093513 12 1 0.004651392 -0.001711711 -0.004545612 13 1 0.000350938 -0.000821905 -0.002243193 14 1 0.000353027 0.000822238 -0.002243526 15 6 -0.021050145 0.000006929 -0.021553086 16 1 0.000670266 0.000002234 0.008317209 17 1 0.007469374 -0.000009386 -0.001846979 18 8 0.007549704 -0.017454465 -0.001525001 19 8 0.007534719 0.017448952 -0.001541535 20 6 0.001336810 -0.021232551 0.022385098 21 1 0.003599893 0.005367082 -0.009565956 22 6 0.001348537 0.021246659 0.022357322 23 1 0.003584695 -0.005359628 -0.009561870 ------------------------------------------------------------------- Cartesian Forces: Max 0.022385098 RMS 0.010079158 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015324377 RMS 0.003645460 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02367 0.02511 Eigenvalues --- 0.02913 0.03108 0.03317 0.03320 0.03727 Eigenvalues --- 0.04193 0.04291 0.04730 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15491 0.16231 Eigenvalues --- 0.16925 0.18883 0.23093 0.23915 0.25538 Eigenvalues --- 0.26082 0.27578 0.28273 0.29848 0.30386 Eigenvalues --- 0.31018 0.32083 0.33254 0.33974 0.35164 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38927 Eigenvalues --- 0.40717 0.40995 0.43345 Eigenvectors required to have negative eigenvalues: R11 R4 D97 D95 D88 1 0.55210 0.55202 -0.18647 0.18639 0.13883 D86 R26 D96 D92 D4 1 -0.13878 -0.13840 -0.11768 0.11764 -0.11477 RFO step: Lambda0=4.434869044D-03 Lambda=-1.42279166D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190346 RMS(Int)= 0.00050398 Iteration 2 RMS(Cart)= 0.00052580 RMS(Int)= 0.00021430 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R2 2.62799 0.01532 0.00000 -0.00359 -0.00384 2.62415 R3 2.84864 0.00305 0.00000 0.00833 0.00846 2.85710 R4 4.05222 0.00080 0.00000 0.17520 0.17537 4.22759 R5 2.65760 -0.01367 0.00000 -0.00168 -0.00220 2.65540 R6 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R7 2.62797 0.01532 0.00000 -0.00358 -0.00382 2.62414 R8 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R9 2.05899 -0.00041 0.00000 -0.00085 -0.00085 2.05814 R10 2.84866 0.00304 0.00000 0.00833 0.00845 2.85712 R11 4.05263 0.00078 0.00000 0.17498 0.17515 4.22779 R12 2.09497 -0.00749 0.00000 -0.01619 -0.01604 2.07893 R13 2.09783 -0.00669 0.00000 -0.01455 -0.01455 2.08327 R14 2.91201 0.00338 0.00000 0.02076 0.02068 2.93269 R15 4.29031 0.00203 0.00000 0.05771 0.05777 4.34809 R16 2.09494 -0.00749 0.00000 -0.01618 -0.01602 2.07892 R17 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R18 4.28960 0.00203 0.00000 0.05773 0.05779 4.34740 R19 2.07526 -0.00199 0.00000 0.00038 0.00038 2.07564 R20 2.07412 -0.00233 0.00000 -0.00115 -0.00142 2.07270 R21 2.74460 -0.01322 0.00000 -0.03748 -0.03753 2.70707 R22 2.74457 -0.01321 0.00000 -0.03745 -0.03750 2.70707 R23 2.66897 -0.00856 0.00000 -0.02607 -0.02627 2.64270 R24 2.66905 -0.00857 0.00000 -0.02613 -0.02633 2.64273 R25 2.02848 0.00228 0.00000 0.00378 0.00378 2.03226 R26 2.64724 0.00406 0.00000 -0.01756 -0.01702 2.63023 R27 2.02847 0.00229 0.00000 0.00379 0.00379 2.03226 A1 2.10636 -0.00134 0.00000 -0.01237 -0.01279 2.09357 A2 2.00368 0.00024 0.00000 0.01005 0.01000 2.01368 A3 1.71083 0.00004 0.00000 0.00504 0.00554 1.71637 A4 2.09765 -0.00051 0.00000 0.00065 0.00115 2.09880 A5 1.66913 0.00668 0.00000 0.03125 0.03102 1.70016 A6 1.69706 -0.00309 0.00000 -0.03398 -0.03404 1.66302 A7 2.05850 -0.00022 0.00000 0.00588 0.00565 2.06415 A8 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A9 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A10 2.05851 -0.00022 0.00000 0.00587 0.00564 2.06414 A11 2.09698 -0.00005 0.00000 -0.00220 -0.00236 2.09462 A12 2.11454 -0.00009 0.00000 -0.00847 -0.00856 2.10598 A13 2.10639 -0.00134 0.00000 -0.01238 -0.01280 2.09360 A14 2.09761 -0.00051 0.00000 0.00064 0.00114 2.09874 A15 1.66894 0.00669 0.00000 0.03130 0.03108 1.70002 A16 2.00368 0.00024 0.00000 0.01005 0.01000 2.01368 A17 1.71105 0.00003 0.00000 0.00495 0.00546 1.71650 A18 1.69708 -0.00308 0.00000 -0.03391 -0.03398 1.66310 A19 1.91805 -0.00015 0.00000 0.00343 0.00382 1.92187 A20 1.88381 0.00038 0.00000 -0.00510 -0.00514 1.87867 A21 1.96885 -0.00116 0.00000 -0.00095 -0.00131 1.96754 A22 1.84598 -0.00035 0.00000 -0.00171 -0.00183 1.84414 A23 1.93024 0.00093 0.00000 0.00721 0.00703 1.93726 A24 1.91227 0.00040 0.00000 -0.00330 -0.00302 1.90926 A25 2.14626 -0.00066 0.00000 0.00474 0.00488 2.15114 A26 1.96889 -0.00116 0.00000 -0.00094 -0.00131 1.96758 A27 1.91828 -0.00015 0.00000 0.00335 0.00374 1.92202 A28 1.88369 0.00038 0.00000 -0.00507 -0.00511 1.87858 A29 1.93016 0.00093 0.00000 0.00724 0.00706 1.93722 A30 1.91225 0.00039 0.00000 -0.00330 -0.00302 1.90923 A31 1.84592 -0.00035 0.00000 -0.00169 -0.00182 1.84410 A32 2.14647 -0.00067 0.00000 0.00473 0.00486 2.15133 A33 2.02291 -0.00537 0.00000 -0.05676 -0.05656 1.96635 A34 1.88856 0.00114 0.00000 0.01767 0.01731 1.90587 A35 1.88855 0.00115 0.00000 0.01767 0.01731 1.90586 A36 1.89777 -0.00030 0.00000 0.00787 0.00763 1.90540 A37 1.89788 -0.00030 0.00000 0.00782 0.00758 1.90547 A38 1.86178 0.00452 0.00000 0.01073 0.01079 1.87257 A39 1.07306 -0.00009 0.00000 -0.00577 -0.00596 1.06710 A40 1.81229 -0.00010 0.00000 -0.00096 -0.00098 1.81131 A41 1.81286 -0.00011 0.00000 -0.00106 -0.00108 1.81178 A42 1.87450 0.00011 0.00000 -0.00452 -0.00452 1.86998 A43 1.87452 0.00012 0.00000 -0.00453 -0.00453 1.86999 A44 1.79128 0.00538 0.00000 0.01995 0.01979 1.81107 A45 1.53288 0.00303 0.00000 0.00497 0.00431 1.53719 A46 1.88085 -0.00063 0.00000 -0.00867 -0.00861 1.87224 A47 1.94095 0.00391 0.00000 0.03387 0.03377 1.97472 A48 1.90595 -0.00242 0.00000 -0.00153 -0.00168 1.90426 A49 2.30124 -0.00511 0.00000 -0.03762 -0.03741 2.26383 A50 1.79117 0.00538 0.00000 0.01995 0.01979 1.81097 A51 1.88096 -0.00063 0.00000 -0.00871 -0.00866 1.87230 A52 1.53302 0.00303 0.00000 0.00496 0.00429 1.53731 A53 1.90602 -0.00243 0.00000 -0.00156 -0.00172 1.90430 A54 1.94091 0.00391 0.00000 0.03389 0.03379 1.97470 A55 2.30111 -0.00510 0.00000 -0.03756 -0.03735 2.26375 D1 -2.95430 -0.00061 0.00000 -0.01156 -0.01127 -2.96557 D2 0.01387 -0.00297 0.00000 -0.04313 -0.04300 -0.02913 D3 0.61599 0.00369 0.00000 -0.00946 -0.00928 0.60672 D4 -2.69902 0.00134 0.00000 -0.04102 -0.04100 -2.74002 D5 -1.16002 0.00334 0.00000 0.01121 0.01152 -1.14850 D6 1.80816 0.00098 0.00000 -0.02035 -0.02021 1.78795 D7 0.79683 0.00094 0.00000 0.00707 0.00710 0.80393 D8 -1.20836 0.00123 0.00000 0.01010 0.01010 -1.19826 D9 2.95960 0.00120 0.00000 0.01835 0.01820 2.97780 D10 -2.74954 -0.00349 0.00000 -0.00004 -0.00005 -2.74959 D11 1.52845 -0.00320 0.00000 0.00299 0.00295 1.53141 D12 -0.58677 -0.00322 0.00000 0.01124 0.01106 -0.57572 D13 -0.98928 0.00238 0.00000 0.01610 0.01584 -0.97344 D14 -2.99447 0.00267 0.00000 0.01912 0.01884 -2.97563 D15 1.17349 0.00265 0.00000 0.02737 0.02694 1.20043 D16 -1.12443 -0.00283 0.00000 -0.01799 -0.01799 -1.14242 D17 0.81731 0.00211 0.00000 0.01880 0.01893 0.83624 D18 -3.13503 -0.00234 0.00000 -0.02199 -0.02168 3.12648 D19 3.02726 -0.00298 0.00000 -0.01341 -0.01347 3.01379 D20 -1.31418 0.00196 0.00000 0.02338 0.02345 -1.29074 D21 1.01667 -0.00248 0.00000 -0.01741 -0.01716 0.99951 D22 0.90746 -0.00326 0.00000 -0.01404 -0.01395 0.89351 D23 2.84920 0.00168 0.00000 0.02275 0.02296 2.87216 D24 -1.10313 -0.00276 0.00000 -0.01804 -0.01765 -1.12078 D25 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D26 2.97001 -0.00234 0.00000 -0.03189 -0.03216 2.93785 D27 -2.96997 0.00234 0.00000 0.03189 0.03216 -2.93781 D28 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D29 2.95430 0.00061 0.00000 0.01159 0.01130 2.96560 D30 -0.61604 -0.00369 0.00000 0.00945 0.00927 -0.60677 D31 1.15987 -0.00333 0.00000 -0.01111 -0.01142 1.14845 D32 -0.01388 0.00297 0.00000 0.04315 0.04302 0.02914 D33 2.69897 -0.00134 0.00000 0.04101 0.04099 2.73995 D34 -1.80831 -0.00097 0.00000 0.02044 0.02030 -1.78801 D35 0.58688 0.00323 0.00000 -0.01120 -0.01101 0.57587 D36 2.74974 0.00349 0.00000 0.00007 0.00008 2.74982 D37 -1.52826 0.00320 0.00000 -0.00297 -0.00293 -1.53119 D38 -2.95952 -0.00120 0.00000 -0.01834 -0.01820 -2.97772 D39 -0.79666 -0.00093 0.00000 -0.00708 -0.00710 -0.80376 D40 1.20852 -0.00122 0.00000 -0.01011 -0.01011 1.19841 D41 -1.17315 -0.00265 0.00000 -0.02743 -0.02700 -1.20016 D42 0.98971 -0.00239 0.00000 -0.01617 -0.01591 0.97380 D43 2.99489 -0.00268 0.00000 -0.01920 -0.01892 2.97597 D44 -3.02772 0.00299 0.00000 0.01345 0.01351 -3.01421 D45 -1.01705 0.00249 0.00000 0.01740 0.01715 -0.99991 D46 1.31374 -0.00195 0.00000 -0.02336 -0.02342 1.29031 D47 1.12394 0.00284 0.00000 0.01804 0.01804 1.14197 D48 3.13460 0.00234 0.00000 0.02199 0.02168 -3.12691 D49 -0.81780 -0.00211 0.00000 -0.01877 -0.01889 -0.83669 D50 -0.90800 0.00327 0.00000 0.01411 0.01402 -0.89399 D51 1.10266 0.00276 0.00000 0.01805 0.01765 1.12032 D52 -2.84973 -0.00168 0.00000 -0.02271 -0.02291 -2.87265 D53 1.72240 -0.00041 0.00000 0.02529 0.02531 1.74771 D54 -2.53165 -0.00024 0.00000 0.02008 0.02017 -2.51148 D55 -0.46268 0.00052 0.00000 0.01895 0.01920 -0.44348 D56 -0.00007 0.00000 0.00000 -0.00003 -0.00003 -0.00010 D57 -2.15637 0.00034 0.00000 -0.00918 -0.00933 -2.16570 D58 2.09876 -0.00001 0.00000 -0.00937 -0.00942 2.08934 D59 2.15596 -0.00034 0.00000 0.00920 0.00935 2.16531 D60 -0.00034 0.00000 0.00000 0.00005 0.00005 -0.00029 D61 -2.02839 -0.00034 0.00000 -0.00014 -0.00004 -2.02843 D62 -2.09904 0.00000 0.00000 0.00935 0.00940 -2.08964 D63 2.02785 0.00035 0.00000 0.00020 0.00010 2.02794 D64 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D65 0.50788 -0.00079 0.00000 -0.02363 -0.02376 0.48412 D66 -1.21058 -0.00070 0.00000 -0.02193 -0.02203 -1.23261 D67 -1.72186 0.00041 0.00000 -0.02536 -0.02538 -1.74724 D68 0.46338 -0.00052 0.00000 -0.01904 -0.01930 0.44409 D69 2.53225 0.00023 0.00000 -0.02015 -0.02025 2.51201 D70 -0.50823 0.00079 0.00000 0.02368 0.02381 -0.48441 D71 1.20929 0.00071 0.00000 0.02214 0.02224 1.23152 D72 -2.58692 -0.00006 0.00000 -0.00318 -0.00328 -2.59020 D73 2.58738 0.00006 0.00000 0.00314 0.00324 2.59062 D74 1.56511 0.00246 0.00000 0.00740 0.00736 1.57246 D75 0.45623 0.00258 0.00000 0.01372 0.01387 0.47010 D76 -0.45569 -0.00258 0.00000 -0.01380 -0.01395 -0.46964 D77 -1.56458 -0.00246 0.00000 -0.00748 -0.00743 -1.57201 D78 2.08630 0.00575 0.00000 0.05531 0.05563 2.14193 D79 -1.98612 -0.00038 0.00000 0.00156 0.00165 -1.98447 D80 0.05785 0.00153 0.00000 0.02048 0.02051 0.07837 D81 -2.08619 -0.00575 0.00000 -0.05533 -0.05565 -2.14185 D82 1.98616 0.00038 0.00000 -0.00155 -0.00164 1.98452 D83 -0.05774 -0.00153 0.00000 -0.02050 -0.02054 -0.07828 D84 1.95575 0.00008 0.00000 -0.01350 -0.01347 1.94228 D85 -0.03668 -0.00082 0.00000 -0.01262 -0.01254 -0.04922 D86 -2.71122 0.00650 0.00000 0.00810 0.00835 -2.70288 D87 -1.95595 -0.00008 0.00000 0.01350 0.01347 -1.94248 D88 2.71112 -0.00651 0.00000 -0.00811 -0.00836 2.70275 D89 0.03638 0.00083 0.00000 0.01269 0.01261 0.04899 D90 0.00023 0.00000 0.00000 0.00000 -0.00001 0.00022 D91 1.93366 0.00478 0.00000 0.01810 0.01785 1.95151 D92 -1.80652 -0.00098 0.00000 0.02198 0.02167 -1.78485 D93 -1.93324 -0.00478 0.00000 -0.01815 -0.01790 -1.95113 D94 0.00019 0.00000 0.00000 -0.00004 -0.00004 0.00015 D95 2.54320 -0.00576 0.00000 0.00384 0.00377 2.54698 D96 1.80675 0.00098 0.00000 -0.02194 -0.02163 1.78512 D97 -2.54301 0.00576 0.00000 -0.00383 -0.00377 -2.54679 D98 0.00000 0.00001 0.00000 0.00004 0.00004 0.00004 Item Value Threshold Converged? Maximum Force 0.015324 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121755 0.001800 NO RMS Displacement 0.031906 0.001200 NO Predicted change in Energy=-4.920752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.415656 -0.454322 0.006768 2 1 0 -3.279689 -1.530120 -0.095062 3 6 0 -4.353072 0.203459 -0.778659 4 6 0 -4.353051 1.608635 -0.778419 5 6 0 -3.415606 2.266114 0.007220 6 1 0 -3.279604 3.341942 -0.094198 7 6 0 -2.990263 0.129686 1.334869 8 1 0 -2.004496 -0.264530 1.623176 9 1 0 -3.692994 -0.236510 2.101289 10 6 0 -2.990310 1.681600 1.335141 11 1 0 -2.004637 2.075728 1.623878 12 1 0 -3.693224 2.047463 2.101562 13 1 0 -4.937389 -0.340237 -1.516951 14 1 0 -4.937374 2.152604 -1.516506 15 6 0 0.103313 0.906043 0.249708 16 1 0 1.164678 0.906032 -0.033039 17 1 0 -0.044523 0.906163 1.336526 18 8 0 -0.533767 2.059694 -0.311841 19 8 0 -0.533736 -0.247703 -0.311678 20 6 0 -1.591091 0.209992 -1.104293 21 1 0 -1.861388 -0.477082 -1.886219 22 6 0 -1.591165 1.601849 -1.104286 23 1 0 -1.861586 2.288837 -1.886244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089127 0.000000 3 C 1.388640 2.150524 0.000000 4 C 2.398128 3.386866 1.405175 0.000000 5 C 2.720436 3.800042 2.398122 1.388636 0.000000 6 H 3.800043 4.872062 3.386871 2.150535 1.089123 7 C 1.511912 2.209847 2.515888 2.917270 2.551056 8 H 2.154106 2.485996 3.391702 3.846052 3.317635 9 H 2.124001 2.582287 2.987203 3.483239 3.274935 10 C 2.551011 3.527657 2.917220 2.515854 1.511922 11 H 3.317706 4.193167 3.846131 3.391792 2.154220 12 H 3.274772 4.218444 3.483019 2.987011 2.123946 13 H 2.156480 2.487078 1.087247 2.164481 3.381121 14 H 3.381131 4.281457 2.164484 1.087248 2.156479 15 C 3.780576 4.183116 4.627152 4.627079 3.780395 16 H 4.778243 5.068637 5.612052 5.612003 4.778122 17 H 3.870880 4.295488 4.850917 4.850760 3.870494 18 O 3.837587 4.524803 4.272074 3.874027 2.906786 19 O 2.906813 3.038383 3.874138 4.272119 3.837465 20 C 2.237143 2.626386 2.781119 3.113008 2.965123 21 H 2.449422 2.515693 2.810394 3.433049 3.677748 22 C 2.964970 3.698496 3.112822 2.781052 2.237248 23 H 3.677438 4.450144 3.432644 2.810223 2.449633 6 7 8 9 10 6 H 0.000000 7 C 3.527681 0.000000 8 H 4.193079 1.100120 0.000000 9 H 4.218575 1.102421 1.755108 0.000000 10 C 2.209849 1.551914 2.200504 2.181719 0.000000 11 H 2.486086 2.200469 2.340258 2.902571 1.100117 12 H 2.582270 2.181706 2.902751 2.283973 1.102426 13 H 4.281462 3.484968 4.297440 3.827655 4.001671 14 H 2.487104 4.001721 4.929697 4.510520 3.484938 15 C 4.182822 3.369053 2.774800 4.375583 3.369000 16 H 5.068436 4.442681 3.762569 5.427498 4.442674 17 H 4.294851 3.046359 2.300909 3.898962 3.046140 18 O 3.038281 3.531424 3.362938 4.590911 2.981629 19 O 4.524670 2.981285 2.430448 3.975354 3.531144 20 C 3.698713 2.813120 2.799137 3.859161 3.174002 21 H 4.450576 3.466689 3.518738 4.394642 4.038754 22 C 2.626601 3.173990 3.330655 4.251231 2.813321 23 H 2.516195 4.038739 4.342365 5.062791 3.466998 11 12 13 14 15 11 H 0.000000 12 H 1.755080 0.000000 13 H 4.929779 4.510287 0.000000 14 H 4.297542 3.827451 2.492841 0.000000 15 C 2.774880 4.375602 5.484795 5.484701 0.000000 16 H 3.762728 5.427577 6.402375 6.402316 1.098381 17 H 2.300543 3.898828 5.799653 5.799431 1.096827 18 O 2.431197 3.975780 5.157892 4.566356 1.432522 19 O 3.362774 4.590629 4.566553 5.158014 1.432520 20 C 3.330902 4.251208 3.416248 3.891178 2.277896 21 H 4.342596 5.062741 3.101108 4.063696 3.214851 22 C 2.799714 3.859364 3.890913 3.416192 2.277872 23 H 3.519493 4.394969 4.063123 3.100925 3.214846 16 17 18 19 20 16 H 0.000000 17 H 1.826986 0.000000 18 O 2.072048 2.070533 0.000000 19 O 2.072041 2.070582 2.307397 0.000000 20 C 3.037485 2.972226 2.273172 1.398472 0.000000 21 H 3.808458 3.949741 3.267488 2.072306 1.075425 22 C 3.037499 2.972145 1.398457 2.273153 1.391857 23 H 3.808516 3.949652 2.072283 3.267488 2.237456 21 22 23 21 H 0.000000 22 C 2.237497 0.000000 23 H 2.765919 1.075425 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 1.142075 1.360204 0.090496 2 1 0 1.004685 2.436000 -0.009424 3 6 0 2.068050 0.702350 -0.708329 4 6 0 2.067992 -0.702825 -0.708008 5 6 0 1.141954 -1.360232 0.091104 6 1 0 1.004473 -2.436062 -0.008280 7 6 0 0.735860 0.776283 1.424626 8 1 0 -0.245636 1.170545 1.727096 9 1 0 1.449579 1.142503 2.180813 10 6 0 0.735867 -0.775631 1.424987 11 1 0 -0.245552 -1.169713 1.727928 12 1 0 1.449748 -1.141471 2.181213 13 1 0 2.641676 1.245987 -1.455000 14 1 0 2.641595 -1.246853 -1.454413 15 6 0 -2.373064 -0.000044 0.384230 16 1 0 -3.438396 -0.000017 0.116816 17 1 0 -2.209572 -0.000106 1.468804 18 8 0 -1.744181 -1.153746 -0.186381 19 8 0 -1.744143 1.153651 -0.186349 20 6 0 -0.698340 0.695880 -0.994103 21 1 0 -0.439327 1.382902 -1.779884 22 6 0 -0.698306 -0.695976 -0.994017 23 1 0 -0.439208 -1.383017 -1.779753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062979 1.0592876 0.9900346 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3083929736 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000030 -0.006244 0.000013 Ang= 0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486811088 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008647346 0.000587221 -0.003672007 2 1 -0.002391812 -0.000226642 0.000484869 3 6 -0.008264731 0.006054279 0.001196648 4 6 -0.008263825 -0.006054870 0.001194416 5 6 0.008653092 -0.000597565 -0.003672539 6 1 -0.002387824 0.000227429 0.000480159 7 6 -0.000202397 -0.002883973 0.004853705 8 1 -0.003332755 -0.000533583 -0.001790008 9 1 0.001506864 0.000581460 -0.001409901 10 6 -0.000210324 0.002879061 0.004864041 11 1 -0.003328675 0.000542134 -0.001801933 12 1 0.001509477 -0.000582443 -0.001408725 13 1 0.000580950 -0.000240493 -0.001146407 14 1 0.000582322 0.000240515 -0.001147250 15 6 -0.007258532 0.000004370 -0.007840081 16 1 0.000422989 0.000000922 0.003743789 17 1 0.003967848 -0.000006470 0.000135617 18 8 0.004068367 -0.005753570 -0.001399711 19 8 0.004065458 0.005750070 -0.001405251 20 6 -0.000820014 -0.009560664 0.009131655 21 1 0.001637979 0.002793382 -0.004257445 22 6 -0.000813691 0.009569224 0.009120866 23 1 0.001631888 -0.002789795 -0.004254504 ------------------------------------------------------------------- Cartesian Forces: Max 0.009569224 RMS 0.004105798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005758649 RMS 0.001409994 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04729 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08865 0.09430 0.11210 Eigenvalues --- 0.11789 0.12182 0.12728 0.15489 0.16235 Eigenvalues --- 0.16922 0.18896 0.23090 0.23912 0.25533 Eigenvalues --- 0.26074 0.27575 0.28269 0.29834 0.30385 Eigenvalues --- 0.31001 0.32082 0.33287 0.33985 0.35164 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38925 Eigenvalues --- 0.40713 0.40994 0.43289 Eigenvectors required to have negative eigenvalues: R11 R4 D97 D95 D88 1 0.55581 0.55575 -0.18268 0.18261 0.14312 D86 R26 D96 D92 D4 1 -0.14306 -0.13456 -0.11441 0.11437 -0.11014 RFO step: Lambda0=7.679912068D-04 Lambda=-3.69420050D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753552 RMS(Int)= 0.00035350 Iteration 2 RMS(Cart)= 0.00034717 RMS(Int)= 0.00016671 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R2 2.62415 0.00576 0.00000 -0.00475 -0.00488 2.61927 R3 2.85710 0.00125 0.00000 0.00509 0.00513 2.86223 R4 4.22759 0.00084 0.00000 0.12853 0.12867 4.35626 R5 2.65540 -0.00455 0.00000 0.00382 0.00355 2.65895 R6 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R7 2.62414 0.00576 0.00000 -0.00474 -0.00487 2.61927 R8 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R9 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R10 2.85712 0.00125 0.00000 0.00508 0.00512 2.86224 R11 4.22779 0.00083 0.00000 0.12833 0.12846 4.35625 R12 2.07893 -0.00230 0.00000 -0.00847 -0.00847 2.07045 R13 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R14 2.93269 0.00133 0.00000 0.01206 0.01198 2.94467 R15 4.34809 0.00154 0.00000 0.07413 0.07413 4.42222 R16 2.07892 -0.00230 0.00000 -0.00846 -0.00847 2.07045 R17 2.08328 -0.00214 0.00000 -0.00675 -0.00675 2.07653 R18 4.34740 0.00154 0.00000 0.07436 0.07435 4.42175 R19 2.07564 -0.00055 0.00000 0.00032 0.00032 2.07596 R20 2.07270 -0.00059 0.00000 0.00196 0.00181 2.07451 R21 2.70707 -0.00402 0.00000 -0.01498 -0.01509 2.69198 R22 2.70707 -0.00402 0.00000 -0.01497 -0.01508 2.69199 R23 2.64270 -0.00220 0.00000 -0.01145 -0.01145 2.63125 R24 2.64273 -0.00220 0.00000 -0.01148 -0.01147 2.63126 R25 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R26 2.63023 0.00241 0.00000 -0.00819 -0.00776 2.62246 R27 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 A1 2.09357 -0.00069 0.00000 -0.01168 -0.01211 2.08146 A2 2.01368 0.00020 0.00000 0.00483 0.00493 2.01861 A3 1.71637 0.00019 0.00000 0.01638 0.01660 1.73297 A4 2.09880 -0.00030 0.00000 0.00094 0.00117 2.09997 A5 1.70016 0.00292 0.00000 0.02256 0.02243 1.72259 A6 1.66302 -0.00130 0.00000 -0.02534 -0.02530 1.63771 A7 2.06415 -0.00015 0.00000 0.00346 0.00334 2.06749 A8 2.10598 -0.00008 0.00000 -0.00659 -0.00682 2.09916 A9 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A10 2.06414 -0.00015 0.00000 0.00345 0.00333 2.06747 A11 2.09462 0.00001 0.00000 -0.00353 -0.00381 2.09080 A12 2.10598 -0.00008 0.00000 -0.00658 -0.00681 2.09917 A13 2.09360 -0.00069 0.00000 -0.01170 -0.01213 2.08147 A14 2.09874 -0.00030 0.00000 0.00095 0.00119 2.09993 A15 1.70002 0.00292 0.00000 0.02264 0.02252 1.72253 A16 2.01368 0.00020 0.00000 0.00482 0.00492 2.01860 A17 1.71650 0.00018 0.00000 0.01629 0.01651 1.73302 A18 1.66310 -0.00130 0.00000 -0.02532 -0.02528 1.63782 A19 1.92187 -0.00001 0.00000 -0.00734 -0.00709 1.91478 A20 1.87867 0.00009 0.00000 -0.00035 -0.00039 1.87828 A21 1.96754 -0.00039 0.00000 -0.00012 -0.00030 1.96724 A22 1.84414 -0.00013 0.00000 -0.00041 -0.00047 1.84368 A23 1.93726 0.00030 0.00000 0.01021 0.01008 1.94734 A24 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90710 A25 2.15114 0.00000 0.00000 0.00519 0.00502 2.15616 A26 1.96758 -0.00039 0.00000 -0.00014 -0.00032 1.96727 A27 1.92202 -0.00001 0.00000 -0.00744 -0.00719 1.91483 A28 1.87858 0.00009 0.00000 -0.00031 -0.00034 1.87824 A29 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A30 1.90923 0.00015 0.00000 -0.00232 -0.00215 1.90708 A31 1.84410 -0.00013 0.00000 -0.00038 -0.00044 1.84366 A32 2.15133 0.00000 0.00000 0.00513 0.00496 2.15629 A33 1.96635 -0.00221 0.00000 -0.04337 -0.04333 1.92301 A34 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A35 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A36 1.90540 -0.00010 0.00000 0.01094 0.01099 1.91639 A37 1.90547 -0.00011 0.00000 0.01089 0.01094 1.91640 A38 1.87257 0.00166 0.00000 0.00328 0.00294 1.87551 A39 1.06710 -0.00019 0.00000 -0.00796 -0.00804 1.05905 A40 1.81131 -0.00015 0.00000 -0.00273 -0.00272 1.80859 A41 1.81178 -0.00015 0.00000 -0.00293 -0.00292 1.80887 A42 1.86998 0.00008 0.00000 -0.00302 -0.00317 1.86681 A43 1.86999 0.00008 0.00000 -0.00302 -0.00318 1.86681 A44 1.81107 0.00234 0.00000 0.03137 0.03130 1.84237 A45 1.53719 0.00144 0.00000 0.00833 0.00784 1.54502 A46 1.87224 -0.00033 0.00000 -0.00651 -0.00649 1.86575 A47 1.97472 0.00161 0.00000 0.02149 0.02100 1.99572 A48 1.90426 -0.00096 0.00000 -0.00062 -0.00086 1.90340 A49 2.26383 -0.00235 0.00000 -0.03656 -0.03638 2.22745 A50 1.81097 0.00234 0.00000 0.03140 0.03133 1.84230 A51 1.87230 -0.00033 0.00000 -0.00656 -0.00654 1.86576 A52 1.53731 0.00144 0.00000 0.00828 0.00779 1.54509 A53 1.90430 -0.00096 0.00000 -0.00065 -0.00089 1.90341 A54 1.97470 0.00161 0.00000 0.02150 0.02102 1.99572 A55 2.26375 -0.00235 0.00000 -0.03651 -0.03633 2.22743 D1 -2.96557 -0.00042 0.00000 -0.02215 -0.02187 -2.98744 D2 -0.02913 -0.00160 0.00000 -0.05915 -0.05897 -0.08810 D3 0.60672 0.00163 0.00000 -0.00763 -0.00751 0.59921 D4 -2.74002 0.00045 0.00000 -0.04463 -0.04461 -2.78464 D5 -1.14850 0.00144 0.00000 0.00818 0.00829 -1.14021 D6 1.78795 0.00026 0.00000 -0.02883 -0.02881 1.75913 D7 0.80393 0.00059 0.00000 0.01844 0.01856 0.82249 D8 -1.19826 0.00070 0.00000 0.02292 0.02298 -1.17529 D9 2.97780 0.00069 0.00000 0.02613 0.02612 3.00392 D10 -2.74959 -0.00157 0.00000 0.00069 0.00070 -2.74888 D11 1.53141 -0.00147 0.00000 0.00517 0.00512 1.53653 D12 -0.57572 -0.00147 0.00000 0.00838 0.00826 -0.56745 D13 -0.97344 0.00100 0.00000 0.01187 0.01179 -0.96165 D14 -2.97563 0.00111 0.00000 0.01635 0.01621 -2.95942 D15 1.20043 0.00110 0.00000 0.01957 0.01935 1.21978 D16 -1.14242 -0.00111 0.00000 -0.00310 -0.00300 -1.14541 D17 0.83624 0.00107 0.00000 0.02334 0.02358 0.85982 D18 3.12648 -0.00097 0.00000 -0.01413 -0.01380 3.11269 D19 3.01379 -0.00118 0.00000 -0.00068 -0.00076 3.01304 D20 -1.29074 0.00100 0.00000 0.02577 0.02582 -1.26492 D21 0.99951 -0.00104 0.00000 -0.01170 -0.01156 0.98795 D22 0.89351 -0.00115 0.00000 -0.00058 -0.00057 0.89294 D23 2.87216 0.00103 0.00000 0.02586 0.02601 2.89817 D24 -1.12078 -0.00101 0.00000 -0.01161 -0.01137 -1.13215 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D26 2.93785 -0.00118 0.00000 -0.03715 -0.03731 2.90055 D27 -2.93781 0.00118 0.00000 0.03713 0.03729 -2.90053 D28 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D29 2.96560 0.00042 0.00000 0.02217 0.02189 2.98749 D30 -0.60677 -0.00163 0.00000 0.00763 0.00751 -0.59926 D31 1.14845 -0.00143 0.00000 -0.00810 -0.00821 1.14024 D32 0.02914 0.00160 0.00000 0.05918 0.05900 0.08814 D33 2.73995 -0.00045 0.00000 0.04464 0.04462 2.78458 D34 -1.78801 -0.00025 0.00000 0.02891 0.02890 -1.75911 D35 0.57587 0.00147 0.00000 -0.00837 -0.00825 0.56761 D36 2.74982 0.00157 0.00000 -0.00072 -0.00074 2.74909 D37 -1.53119 0.00147 0.00000 -0.00519 -0.00515 -1.53634 D38 -2.97772 -0.00069 0.00000 -0.02615 -0.02613 -3.00385 D39 -0.80376 -0.00059 0.00000 -0.01849 -0.01862 -0.82238 D40 1.19841 -0.00070 0.00000 -0.02297 -0.02303 1.17538 D41 -1.20016 -0.00110 0.00000 -0.01967 -0.01946 -1.21961 D42 0.97380 -0.00100 0.00000 -0.01202 -0.01194 0.96186 D43 2.97597 -0.00111 0.00000 -0.01649 -0.01635 2.95962 D44 -3.01421 0.00118 0.00000 0.00081 0.00089 -3.01332 D45 -0.99991 0.00104 0.00000 0.01180 0.01166 -0.98825 D46 1.29031 -0.00100 0.00000 -0.02564 -0.02569 1.26462 D47 1.14197 0.00112 0.00000 0.00326 0.00315 1.14512 D48 -3.12691 0.00097 0.00000 0.01424 0.01391 -3.11299 D49 -0.83669 -0.00107 0.00000 -0.02320 -0.02343 -0.86012 D50 -0.89399 0.00115 0.00000 0.00076 0.00074 -0.89325 D51 1.12032 0.00101 0.00000 0.01174 0.01151 1.13182 D52 -2.87265 -0.00103 0.00000 -0.02570 -0.02584 -2.89849 D53 1.74771 0.00016 0.00000 0.02713 0.02717 1.77488 D54 -2.51148 0.00020 0.00000 0.02290 0.02301 -2.48847 D55 -0.44348 0.00046 0.00000 0.02527 0.02550 -0.41798 D56 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D57 -2.16570 0.00007 0.00000 0.00205 0.00196 -2.16374 D58 2.08934 -0.00004 0.00000 -0.00206 -0.00210 2.08724 D59 2.16531 -0.00007 0.00000 -0.00194 -0.00185 2.16347 D60 -0.00029 0.00000 0.00000 0.00011 0.00011 -0.00018 D61 -2.02843 -0.00011 0.00000 -0.00399 -0.00395 -2.03238 D62 -2.08964 0.00004 0.00000 0.00211 0.00215 -2.08749 D63 2.02794 0.00011 0.00000 0.00416 0.00411 2.03206 D64 -0.00020 0.00000 0.00000 0.00005 0.00005 -0.00015 D65 0.48412 -0.00060 0.00000 -0.03134 -0.03133 0.45280 D66 -1.23261 -0.00047 0.00000 -0.02805 -0.02805 -1.26066 D67 -1.74724 -0.00017 0.00000 -0.02731 -0.02734 -1.77458 D68 0.44409 -0.00046 0.00000 -0.02551 -0.02574 0.41835 D69 2.51201 -0.00020 0.00000 -0.02310 -0.02321 2.48880 D70 -0.48441 0.00060 0.00000 0.03146 0.03145 -0.45297 D71 1.23152 0.00048 0.00000 0.02850 0.02850 1.26002 D72 -2.59020 -0.00012 0.00000 -0.00465 -0.00468 -2.59488 D73 2.59062 0.00012 0.00000 0.00449 0.00453 2.59514 D74 1.57246 0.00081 0.00000 0.00350 0.00347 1.57594 D75 0.47010 0.00106 0.00000 0.01264 0.01268 0.48278 D76 -0.46964 -0.00106 0.00000 -0.01283 -0.01287 -0.48251 D77 -1.57201 -0.00082 0.00000 -0.00369 -0.00366 -1.57567 D78 2.14193 0.00278 0.00000 0.06243 0.06249 2.20442 D79 -1.98447 0.00028 0.00000 0.02229 0.02231 -1.96217 D80 0.07837 0.00103 0.00000 0.04297 0.04314 0.12150 D81 -2.14185 -0.00278 0.00000 -0.06247 -0.06253 -2.20438 D82 1.98452 -0.00028 0.00000 -0.02229 -0.02231 1.96220 D83 -0.07828 -0.00103 0.00000 -0.04301 -0.04318 -0.12146 D84 1.94228 -0.00021 0.00000 -0.01913 -0.01906 1.92322 D85 -0.04922 -0.00057 0.00000 -0.02674 -0.02676 -0.07598 D86 -2.70288 0.00289 0.00000 0.01002 0.01054 -2.69234 D87 -1.94248 0.00021 0.00000 0.01920 0.01912 -1.92336 D88 2.70275 -0.00289 0.00000 -0.01000 -0.01052 2.69224 D89 0.04899 0.00057 0.00000 0.02685 0.02687 0.07586 D90 0.00022 0.00000 0.00000 -0.00007 -0.00007 0.00016 D91 1.95151 0.00209 0.00000 0.03277 0.03259 1.98409 D92 -1.78485 -0.00053 0.00000 0.01263 0.01259 -1.77226 D93 -1.95113 -0.00209 0.00000 -0.03291 -0.03273 -1.98386 D94 0.00015 0.00000 0.00000 -0.00007 -0.00007 0.00008 D95 2.54698 -0.00262 0.00000 -0.02021 -0.02007 2.52691 D96 1.78512 0.00053 0.00000 -0.01268 -0.01264 1.77248 D97 -2.54679 0.00262 0.00000 0.02016 0.02002 -2.52677 D98 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 Item Value Threshold Converged? Maximum Force 0.005759 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.117854 0.001800 NO RMS Displacement 0.027494 0.001200 NO Predicted change in Energy=-1.626337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.450528 -0.458135 0.014093 2 1 0 -3.342054 -1.537129 -0.085726 3 6 0 -4.392147 0.202480 -0.759273 4 6 0 -4.392118 1.609535 -0.759071 5 6 0 -3.450458 2.269869 0.014486 6 1 0 -3.341949 3.348893 -0.084967 7 6 0 -3.001546 0.126522 1.337229 8 1 0 -2.018385 -0.276371 1.604608 9 1 0 -3.690985 -0.236232 2.112187 10 6 0 -3.001583 1.684777 1.337471 11 1 0 -2.018484 2.087625 1.605150 12 1 0 -3.691155 2.047243 2.112446 13 1 0 -4.957730 -0.338134 -1.515685 14 1 0 -4.957687 2.150398 -1.515315 15 6 0 0.134535 0.906014 0.241310 16 1 0 1.208279 0.906033 0.009181 17 1 0 -0.017899 0.906020 1.328461 18 8 0 -0.482693 2.054510 -0.332528 19 8 0 -0.482650 -0.242508 -0.332532 20 6 0 -1.549121 0.212103 -1.103730 21 1 0 -1.825460 -0.445333 -1.910740 22 6 0 -1.549179 1.599852 -1.103676 23 1 0 -1.825629 2.257306 -1.910635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089017 0.000000 3 C 1.386057 2.140701 0.000000 4 C 2.399923 3.384896 1.407055 0.000000 5 C 2.728004 3.809859 2.399912 1.386057 0.000000 6 H 3.809864 4.886022 3.384896 2.140709 1.089017 7 C 1.514628 2.215509 2.516915 2.920186 2.558340 8 H 2.147978 2.489747 3.384078 3.844246 3.326058 9 H 2.123454 2.577771 2.988207 3.484618 3.277003 10 C 2.558311 3.538656 2.920139 2.516891 1.514633 11 H 3.326124 4.213044 3.844287 3.384117 2.148017 12 H 3.276875 4.219189 3.484439 2.988067 2.123425 13 H 2.150879 2.468355 1.088259 2.164671 3.378606 14 H 3.378618 4.272218 2.164675 1.088258 2.150884 15 C 3.842552 4.261757 4.689027 4.688953 3.842359 16 H 4.854427 5.165615 5.696515 5.696452 4.854267 17 H 3.920640 4.361067 4.897719 4.897602 3.920341 18 O 3.904046 4.597470 4.346948 3.957719 2.995735 19 O 2.995821 3.148515 3.957814 4.346946 3.903889 20 C 2.305232 2.703840 2.863833 3.186571 3.016602 21 H 2.519125 2.612040 2.886766 3.483756 3.703976 22 C 3.016595 3.753834 3.186492 2.863764 2.305227 23 H 3.703848 4.475218 3.483527 2.886619 2.519190 6 7 8 9 10 6 H 0.000000 7 C 3.538671 0.000000 8 H 4.212960 1.095637 0.000000 9 H 4.219293 1.098853 1.748381 0.000000 10 C 2.215505 1.558255 2.210010 2.183057 0.000000 11 H 2.489750 2.210003 2.363996 2.907689 1.095637 12 H 2.577763 2.183047 2.907791 2.283476 1.098853 13 H 4.272222 3.490226 4.287166 3.844019 4.007391 14 H 2.468379 4.007439 4.925711 4.523197 3.490206 15 C 4.261462 3.412279 2.809213 4.409025 3.412224 16 H 5.165366 4.482630 3.788776 5.452539 4.482603 17 H 4.360587 3.083802 2.340138 3.925624 3.083652 18 O 3.148343 3.584668 3.397625 4.638671 3.044734 19 O 4.597287 3.044523 2.472274 4.033621 3.584461 20 C 3.753873 2.841679 2.791757 3.889820 3.199668 21 H 4.475415 3.501356 3.524690 4.439352 4.058511 22 C 2.703875 3.199701 3.327938 4.277886 2.841811 23 H 2.612251 4.058527 4.337466 5.087276 3.501550 11 12 13 14 15 11 H 0.000000 12 H 1.748374 0.000000 13 H 4.925757 4.523005 0.000000 14 H 4.287209 3.843878 2.488532 0.000000 15 C 2.809226 4.409020 5.528661 5.528557 0.000000 16 H 3.788835 5.452572 6.472468 6.472377 1.098549 17 H 2.339890 3.925536 5.834296 5.834127 1.097786 18 O 2.472720 4.033880 5.210620 4.629659 1.424536 19 O 3.397486 4.638468 4.629831 5.210655 1.424540 20 C 3.328049 4.277831 3.477223 3.942677 2.263921 21 H 4.337581 5.087217 3.158904 4.087178 3.209211 22 C 2.792115 3.889944 3.942557 3.477135 2.263910 23 H 3.525157 4.439538 4.086851 3.158717 3.209221 16 17 18 19 20 16 H 0.000000 17 H 1.801114 0.000000 18 O 2.072475 2.072185 0.000000 19 O 2.072476 2.072198 2.297019 0.000000 20 C 3.053419 2.956638 2.264174 1.392401 0.000000 21 H 3.836125 3.947892 3.246997 2.082071 1.076964 22 C 3.053426 2.956605 1.392399 2.264164 1.387748 23 H 3.836174 3.947861 2.082072 3.247010 2.215944 21 22 23 21 H 0.000000 22 C 2.215956 0.000000 23 H 2.702639 1.076965 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 1.183601 1.363994 0.082316 2 1 0 1.072479 2.442988 -0.014547 3 6 0 2.103632 0.703297 -0.716543 4 6 0 2.103545 -0.703758 -0.716266 5 6 0 1.183420 -1.364010 0.082852 6 1 0 1.072177 -2.443034 -0.013532 7 6 0 0.771039 0.779425 1.417295 8 1 0 -0.204404 1.182377 1.711509 9 1 0 1.481482 1.142187 2.173040 10 6 0 0.771013 -0.778830 1.417617 11 1 0 -0.204395 -1.181619 1.712171 12 1 0 1.481559 -1.141289 2.173413 13 1 0 2.648287 1.243848 -1.488206 14 1 0 2.648143 -1.244685 -1.487706 15 6 0 -2.393945 0.000021 0.407814 16 1 0 -3.473650 0.000040 0.205213 17 1 0 -2.211761 0.000064 1.490377 18 8 0 -1.792734 -1.148532 -0.182672 19 8 0 -1.792675 1.148486 -0.182793 20 6 0 -0.747770 0.693787 -0.982918 21 1 0 -0.493633 1.351169 -1.797236 22 6 0 -0.747772 -0.693962 -0.982795 23 1 0 -0.493581 -1.351469 -1.796996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097358 1.0248254 0.9594153 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1208135786 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000001 -0.005316 0.000006 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546453 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000991602 -0.000058833 -0.000512418 2 1 -0.000297484 -0.000082122 0.000329895 3 6 -0.001321764 0.000250686 -0.000002372 4 6 -0.001321179 -0.000251356 -0.000000720 5 6 0.000990303 0.000056682 -0.000513165 6 1 -0.000295953 0.000081632 0.000327526 7 6 -0.000471203 0.000035205 0.000446313 8 1 -0.000234771 -0.000222821 -0.000406320 9 1 0.000004451 0.000012712 0.000041345 10 6 -0.000471392 -0.000035443 0.000448990 11 1 -0.000234107 0.000224448 -0.000409930 12 1 0.000005348 -0.000012334 0.000042188 13 1 -0.000001855 0.000008894 -0.000053361 14 1 -0.000001277 -0.000009085 -0.000054046 15 6 0.000131882 0.000000696 -0.000641287 16 1 0.000049728 0.000000216 0.000215451 17 1 0.000258988 -0.000002037 0.000344648 18 8 0.001352543 -0.000041860 -0.000356700 19 8 0.001353383 0.000041008 -0.000357894 20 6 -0.000534082 -0.001379934 0.001107932 21 1 0.000290336 0.000357607 -0.000553516 22 6 -0.000533789 0.001382846 0.001109679 23 1 0.000290293 -0.000356807 -0.000552237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382846 RMS 0.000543539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013128 RMS 0.000249157 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03318 0.03726 Eigenvalues --- 0.04128 0.04286 0.04726 0.05036 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09356 0.11191 Eigenvalues --- 0.11771 0.12154 0.12715 0.15481 0.16225 Eigenvalues --- 0.16912 0.18884 0.23043 0.23906 0.25519 Eigenvalues --- 0.26042 0.27573 0.28249 0.29811 0.30385 Eigenvalues --- 0.30982 0.32070 0.33288 0.33978 0.35164 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40705 0.40976 0.43199 Eigenvectors required to have negative eigenvalues: R11 R4 D97 D95 D88 1 -0.55810 -0.55807 0.18000 -0.17994 -0.14545 D86 R26 D96 D92 D30 1 0.14539 0.13255 0.11202 -0.11199 -0.10536 RFO step: Lambda0=3.123693806D-06 Lambda=-2.24055041D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00851324 RMS(Int)= 0.00007344 Iteration 2 RMS(Cart)= 0.00006540 RMS(Int)= 0.00004158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R2 2.61927 0.00101 0.00000 0.00047 0.00047 2.61974 R3 2.86223 0.00009 0.00000 0.00075 0.00072 2.86295 R4 4.35626 0.00064 0.00000 0.02329 0.02331 4.37957 R5 2.65895 -0.00009 0.00000 0.00188 0.00188 2.66083 R6 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R7 2.61927 0.00101 0.00000 0.00046 0.00046 2.61972 R8 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R9 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86224 0.00009 0.00000 0.00073 0.00070 2.86294 R11 4.35625 0.00064 0.00000 0.02350 0.02353 4.37978 R12 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R13 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R14 2.94467 -0.00003 0.00000 0.00035 0.00032 2.94499 R15 4.42222 0.00052 0.00000 0.00147 0.00145 4.42367 R16 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07022 R17 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R18 4.42175 0.00052 0.00000 0.00187 0.00185 4.42360 R19 2.07596 0.00000 0.00000 -0.00086 -0.00086 2.07510 R20 2.07451 0.00027 0.00000 0.00174 0.00176 2.07628 R21 2.69198 -0.00013 0.00000 0.00079 0.00076 2.69274 R22 2.69199 -0.00013 0.00000 0.00078 0.00075 2.69274 R23 2.63125 0.00053 0.00000 0.00103 0.00109 2.63234 R24 2.63126 0.00053 0.00000 0.00105 0.00111 2.63237 R25 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R26 2.62246 0.00089 0.00000 0.00197 0.00205 2.62452 R27 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 A1 2.08146 -0.00005 0.00000 -0.00067 -0.00070 2.08075 A2 2.01861 0.00000 0.00000 -0.00183 -0.00183 2.01679 A3 1.73297 0.00002 0.00000 0.00632 0.00631 1.73929 A4 2.09997 -0.00011 0.00000 -0.00063 -0.00064 2.09934 A5 1.72259 0.00058 0.00000 0.00439 0.00441 1.72700 A6 1.63771 -0.00025 0.00000 -0.00356 -0.00357 1.63414 A7 2.06749 -0.00010 0.00000 0.00025 0.00025 2.06773 A8 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A9 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A10 2.06747 -0.00010 0.00000 0.00027 0.00027 2.06774 A11 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A12 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A13 2.08147 -0.00005 0.00000 -0.00068 -0.00071 2.08076 A14 2.09993 -0.00011 0.00000 -0.00058 -0.00058 2.09935 A15 1.72253 0.00058 0.00000 0.00439 0.00441 1.72694 A16 2.01860 0.00000 0.00000 -0.00181 -0.00181 2.01680 A17 1.73302 0.00002 0.00000 0.00629 0.00628 1.73930 A18 1.63782 -0.00025 0.00000 -0.00368 -0.00369 1.63413 A19 1.91478 0.00000 0.00000 -0.00489 -0.00491 1.90987 A20 1.87828 -0.00003 0.00000 0.00156 0.00157 1.87986 A21 1.96724 0.00007 0.00000 0.00051 0.00051 1.96775 A22 1.84368 0.00003 0.00000 0.00028 0.00029 1.84396 A23 1.94734 -0.00006 0.00000 0.00250 0.00250 1.94984 A24 1.90710 0.00000 0.00000 0.00005 0.00004 1.90713 A25 2.15616 0.00021 0.00000 -0.00131 -0.00134 2.15482 A26 1.96727 0.00007 0.00000 0.00048 0.00049 1.96775 A27 1.91483 0.00000 0.00000 -0.00494 -0.00496 1.90987 A28 1.87824 -0.00003 0.00000 0.00161 0.00162 1.87986 A29 1.94733 -0.00006 0.00000 0.00251 0.00251 1.94984 A30 1.90708 0.00000 0.00000 0.00006 0.00005 1.90713 A31 1.84366 0.00003 0.00000 0.00029 0.00030 1.84396 A32 2.15629 0.00021 0.00000 -0.00141 -0.00144 2.15485 A33 1.92301 0.00018 0.00000 -0.00304 -0.00310 1.91992 A34 1.91598 -0.00005 0.00000 -0.00021 -0.00018 1.91580 A35 1.91597 -0.00005 0.00000 -0.00020 -0.00017 1.91581 A36 1.91639 -0.00023 0.00000 0.00257 0.00268 1.91907 A37 1.91640 -0.00023 0.00000 0.00256 0.00267 1.91908 A38 1.87551 0.00038 0.00000 -0.00162 -0.00185 1.87366 A39 1.05905 -0.00018 0.00000 0.00214 0.00213 1.06118 A40 1.80859 0.00013 0.00000 0.01390 0.01387 1.82246 A41 1.80887 0.00013 0.00000 0.01368 0.01365 1.82251 A42 1.86681 -0.00004 0.00000 -0.00113 -0.00134 1.86547 A43 1.86681 -0.00004 0.00000 -0.00113 -0.00134 1.86547 A44 1.84237 0.00054 0.00000 0.01939 0.01942 1.86179 A45 1.54502 0.00016 0.00000 0.00006 0.00002 1.54505 A46 1.86575 -0.00010 0.00000 -0.00142 -0.00142 1.86433 A47 1.99572 0.00010 0.00000 -0.00076 -0.00083 1.99489 A48 1.90340 -0.00017 0.00000 -0.00080 -0.00091 1.90249 A49 2.22745 -0.00024 0.00000 -0.00799 -0.00799 2.21946 A50 1.84230 0.00054 0.00000 0.01943 0.01946 1.86176 A51 1.86576 -0.00010 0.00000 -0.00147 -0.00148 1.86428 A52 1.54509 0.00016 0.00000 -0.00005 -0.00009 1.54500 A53 1.90341 -0.00017 0.00000 -0.00079 -0.00090 1.90251 A54 1.99572 0.00010 0.00000 -0.00074 -0.00081 1.99491 A55 2.22743 -0.00024 0.00000 -0.00794 -0.00794 2.21949 D1 -2.98744 -0.00015 0.00000 -0.00878 -0.00877 -2.99621 D2 -0.08810 -0.00025 0.00000 -0.01022 -0.01022 -0.09831 D3 0.59921 0.00025 0.00000 -0.00038 -0.00039 0.59882 D4 -2.78464 0.00015 0.00000 -0.00182 -0.00183 -2.78647 D5 -1.14021 0.00022 0.00000 0.00128 0.00128 -1.13892 D6 1.75913 0.00012 0.00000 -0.00016 -0.00016 1.75897 D7 0.82249 0.00014 0.00000 0.00819 0.00820 0.83069 D8 -1.17529 0.00012 0.00000 0.00953 0.00953 -1.16576 D9 3.00392 0.00011 0.00000 0.00811 0.00811 3.01202 D10 -2.74888 -0.00025 0.00000 0.00036 0.00037 -2.74852 D11 1.53653 -0.00027 0.00000 0.00170 0.00170 1.53822 D12 -0.56745 -0.00029 0.00000 0.00027 0.00027 -0.56718 D13 -0.96165 0.00025 0.00000 0.00321 0.00323 -0.95842 D14 -2.95942 0.00023 0.00000 0.00455 0.00456 -2.95486 D15 1.21978 0.00022 0.00000 0.00313 0.00314 1.22292 D16 -1.14541 0.00002 0.00000 0.00830 0.00831 -1.13711 D17 0.85982 0.00023 0.00000 0.00948 0.00950 0.86932 D18 3.11269 0.00001 0.00000 0.00067 0.00069 3.11338 D19 3.01304 -0.00010 0.00000 0.00597 0.00595 3.01899 D20 -1.26492 0.00010 0.00000 0.00714 0.00715 -1.25777 D21 0.98795 -0.00011 0.00000 -0.00166 -0.00166 0.98629 D22 0.89294 -0.00003 0.00000 0.00664 0.00664 0.89958 D23 2.89817 0.00017 0.00000 0.00782 0.00784 2.90600 D24 -1.13215 -0.00004 0.00000 -0.00098 -0.00097 -1.13312 D25 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D26 2.90055 -0.00009 0.00000 -0.00134 -0.00135 2.89920 D27 -2.90053 0.00009 0.00000 0.00129 0.00129 -2.89924 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 2.98749 0.00015 0.00000 0.00872 0.00871 2.99620 D30 -0.59926 -0.00025 0.00000 0.00049 0.00050 -0.59876 D31 1.14024 -0.00022 0.00000 -0.00130 -0.00130 1.13894 D32 0.08814 0.00025 0.00000 0.01013 0.01012 0.09827 D33 2.78458 -0.00015 0.00000 0.00190 0.00191 2.78649 D34 -1.75911 -0.00012 0.00000 0.00011 0.00011 -1.75900 D35 0.56761 0.00029 0.00000 -0.00046 -0.00046 0.56715 D36 2.74909 0.00025 0.00000 -0.00059 -0.00060 2.74849 D37 -1.53634 0.00027 0.00000 -0.00191 -0.00191 -1.53825 D38 -3.00385 -0.00011 0.00000 -0.00814 -0.00814 -3.01199 D39 -0.82238 -0.00014 0.00000 -0.00827 -0.00827 -0.83065 D40 1.17538 -0.00012 0.00000 -0.00959 -0.00959 1.16579 D41 -1.21961 -0.00022 0.00000 -0.00325 -0.00326 -1.22288 D42 0.96186 -0.00025 0.00000 -0.00338 -0.00340 0.95846 D43 2.95962 -0.00023 0.00000 -0.00471 -0.00472 2.95490 D44 -3.01332 0.00010 0.00000 -0.00574 -0.00573 -3.01904 D45 -0.98825 0.00011 0.00000 0.00189 0.00189 -0.98635 D46 1.26462 -0.00010 0.00000 -0.00691 -0.00691 1.25771 D47 1.14512 -0.00002 0.00000 -0.00806 -0.00806 1.13706 D48 -3.11299 -0.00001 0.00000 -0.00043 -0.00044 -3.11344 D49 -0.86012 -0.00022 0.00000 -0.00923 -0.00925 -0.86937 D50 -0.89325 0.00003 0.00000 -0.00639 -0.00639 -0.89963 D51 1.13182 0.00004 0.00000 0.00124 0.00123 1.13306 D52 -2.89849 -0.00017 0.00000 -0.00756 -0.00757 -2.90606 D53 1.77488 0.00015 0.00000 0.00454 0.00450 1.77938 D54 -2.48847 0.00013 0.00000 0.00414 0.00412 -2.48434 D55 -0.41798 0.00011 0.00000 0.00570 0.00568 -0.41230 D56 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00001 D57 -2.16374 0.00000 0.00000 0.00434 0.00437 -2.15937 D58 2.08724 0.00000 0.00000 0.00248 0.00249 2.08973 D59 2.16347 0.00000 0.00000 -0.00405 -0.00408 2.15939 D60 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00001 D61 -2.03238 0.00000 0.00000 -0.00168 -0.00169 -2.03407 D62 -2.08749 0.00000 0.00000 -0.00221 -0.00223 -2.08971 D63 2.03206 0.00000 0.00000 0.00202 0.00203 2.03409 D64 -0.00015 0.00000 0.00000 0.00016 0.00016 0.00001 D65 0.45280 -0.00013 0.00000 -0.00654 -0.00651 0.44628 D66 -1.26066 -0.00019 0.00000 -0.01534 -0.01535 -1.27600 D67 -1.77458 -0.00015 0.00000 -0.00484 -0.00481 -1.77939 D68 0.41835 -0.00011 0.00000 -0.00607 -0.00605 0.41230 D69 2.48880 -0.00013 0.00000 -0.00448 -0.00446 2.48434 D70 -0.45297 0.00014 0.00000 0.00671 0.00669 -0.44628 D71 1.26002 0.00019 0.00000 0.01588 0.01589 1.27591 D72 -2.59488 -0.00007 0.00000 0.00303 0.00310 -2.59179 D73 2.59514 0.00007 0.00000 -0.00326 -0.00332 2.59182 D74 1.57594 0.00002 0.00000 0.00359 0.00358 1.57952 D75 0.48278 0.00017 0.00000 -0.00271 -0.00283 0.47994 D76 -0.48251 -0.00017 0.00000 0.00249 0.00262 -0.47989 D77 -1.57567 -0.00002 0.00000 -0.00380 -0.00379 -1.57946 D78 2.20442 0.00038 0.00000 0.03628 0.03623 2.24065 D79 -1.96217 0.00043 0.00000 0.03403 0.03399 -1.92818 D80 0.12150 0.00025 0.00000 0.03760 0.03762 0.15913 D81 -2.20438 -0.00038 0.00000 -0.03633 -0.03628 -2.24066 D82 1.96220 -0.00043 0.00000 -0.03408 -0.03404 1.92816 D83 -0.12146 -0.00025 0.00000 -0.03766 -0.03768 -0.15914 D84 1.92322 -0.00006 0.00000 -0.01566 -0.01560 1.90762 D85 -0.07598 -0.00013 0.00000 -0.02344 -0.02344 -0.09942 D86 -2.69234 0.00041 0.00000 -0.00660 -0.00656 -2.69890 D87 -1.92336 0.00006 0.00000 0.01576 0.01571 -1.90765 D88 2.69224 -0.00041 0.00000 0.00660 0.00657 2.69881 D89 0.07586 0.00013 0.00000 0.02359 0.02359 0.09945 D90 0.00016 0.00000 0.00000 -0.00012 -0.00012 0.00004 D91 1.98409 0.00049 0.00000 0.02134 0.02135 2.00545 D92 -1.77226 -0.00001 0.00000 0.00491 0.00493 -1.76733 D93 -1.98386 -0.00049 0.00000 -0.02156 -0.02157 -2.00543 D94 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D95 2.52691 -0.00050 0.00000 -0.01653 -0.01652 2.51039 D96 1.77248 0.00001 0.00000 -0.00498 -0.00499 1.76749 D97 -2.52677 0.00050 0.00000 0.01649 0.01648 -2.51029 D98 0.00006 0.00000 0.00000 0.00006 0.00006 0.00012 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043128 0.001800 NO RMS Displacement 0.008500 0.001200 NO Predicted change in Energy=-1.122708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.457156 -0.459055 0.015563 2 1 0 -3.355180 -1.539205 -0.079053 3 6 0 -4.399600 0.201935 -0.756925 4 6 0 -4.399623 1.609983 -0.756736 5 6 0 -3.457240 2.270804 0.015955 6 1 0 -3.355292 3.350982 -0.078377 7 6 0 -3.006899 0.126489 1.338308 8 1 0 -2.023469 -0.278899 1.600350 9 1 0 -3.693818 -0.236316 2.115571 10 6 0 -3.006941 1.684912 1.338527 11 1 0 -2.023528 2.090280 1.600674 12 1 0 -3.693870 2.047459 2.115902 13 1 0 -4.965129 -0.338133 -1.513845 14 1 0 -4.965171 2.150236 -1.513511 15 6 0 0.146475 0.905915 0.238183 16 1 0 1.224022 0.905959 0.026743 17 1 0 -0.023534 0.905814 1.323668 18 8 0 -0.459871 2.054014 -0.348897 19 8 0 -0.459832 -0.242087 -0.349117 20 6 0 -1.540648 0.211602 -1.101727 21 1 0 -1.819788 -0.439127 -1.913608 22 6 0 -1.540651 1.600436 -1.101598 23 1 0 -1.819884 2.251340 -1.913304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089071 0.000000 3 C 1.386306 2.140536 0.000000 4 C 2.401168 3.386370 1.408048 0.000000 5 C 2.729859 3.812560 2.401167 1.386298 0.000000 6 H 3.812556 4.890188 3.386370 2.140532 1.089071 7 C 1.515008 2.214667 2.517004 2.920556 2.559202 8 H 2.144637 2.486407 3.381412 3.843155 3.326710 9 H 2.125007 2.574601 2.990222 3.486707 3.278720 10 C 2.559203 3.539172 2.920555 2.517004 1.515004 11 H 3.326706 4.215204 3.843154 3.381404 2.144633 12 H 3.278729 4.218613 3.486710 2.990238 2.125007 13 H 2.151207 2.468429 1.088313 2.165217 3.379433 14 H 3.379434 4.273373 2.165218 1.088313 2.151199 15 C 3.859904 4.282621 4.706657 4.706653 3.859931 16 H 4.876148 5.192216 5.721443 5.721440 4.876180 17 H 3.919664 4.364127 4.896352 4.896334 3.919649 18 O 3.928367 4.622430 4.372430 3.985617 3.027266 19 O 3.027213 3.184100 3.985629 4.372445 3.928404 20 C 2.317568 2.720976 2.879685 3.201285 3.027021 21 H 2.530429 2.633095 2.899018 3.491813 3.707855 22 C 3.026969 3.767686 3.201279 2.879712 2.317678 23 H 3.707752 4.482169 3.491734 2.898973 2.530485 6 7 8 9 10 6 H 0.000000 7 C 3.539171 0.000000 8 H 4.215201 1.095510 0.000000 9 H 4.218615 1.098918 1.748523 0.000000 10 C 2.214669 1.558423 2.211860 2.183280 0.000000 11 H 2.486398 2.211862 2.369180 2.909989 1.095511 12 H 2.574620 2.183279 2.909979 2.283774 1.098919 13 H 4.273372 3.490747 4.284283 3.846980 4.007897 14 H 2.468423 4.007899 4.924474 4.525727 3.490747 15 C 4.282632 3.429512 2.822754 4.424604 3.429523 16 H 5.192236 4.497607 3.798200 5.463803 4.497621 17 H 4.364079 3.083509 2.340905 3.924608 3.083493 18 O 3.184144 3.612391 3.418609 4.666650 3.077532 19 O 4.622461 3.077468 2.499347 4.066126 3.612373 20 C 3.767744 2.847966 2.788356 3.897149 3.205542 21 H 4.482274 3.507722 3.523501 4.448303 4.061682 22 C 2.721088 3.205549 3.326490 4.284852 2.848044 23 H 2.633183 4.061647 4.334665 5.092336 3.507756 11 12 13 14 15 11 H 0.000000 12 H 1.748524 0.000000 13 H 4.924473 4.525727 0.000000 14 H 4.284274 3.847000 2.488369 0.000000 15 C 2.822768 4.424613 5.544885 5.544879 0.000000 16 H 3.798218 5.463814 6.498212 6.498209 1.098096 17 H 2.340869 3.924583 5.832516 5.832490 1.098718 18 O 2.499433 4.066206 5.232286 4.654386 1.424938 19 O 3.418592 4.666620 4.654408 5.232313 1.424935 20 C 3.326497 4.284842 3.492723 3.956668 2.263585 21 H 4.334696 5.092371 3.172251 4.093691 3.210224 22 C 2.788439 3.897241 3.956645 3.492748 2.263574 23 H 3.523556 4.448358 4.093593 3.172205 3.210238 16 17 18 19 20 16 H 0.000000 17 H 1.799559 0.000000 18 O 2.072349 2.075145 0.000000 19 O 2.072353 2.075149 2.296102 0.000000 20 C 3.065776 2.943825 2.264800 1.392990 0.000000 21 H 3.852143 3.938953 3.242445 2.082292 1.077273 22 C 3.065757 2.943817 1.392974 2.264793 1.388834 23 H 3.852167 3.938946 2.082292 3.242468 2.212953 21 22 23 21 H 0.000000 22 C 2.212938 0.000000 23 H 2.690467 1.077271 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 1.194009 1.364927 0.079461 2 1 0 1.088999 2.445091 -0.011620 3 6 0 2.110579 0.704025 -0.723628 4 6 0 2.110587 -0.704023 -0.723617 5 6 0 1.194063 -1.364932 0.079505 6 1 0 1.089057 -2.445096 -0.011566 7 6 0 0.787402 0.779221 1.416199 8 1 0 -0.186891 1.184588 1.710429 9 1 0 1.499468 1.141919 2.170542 10 6 0 0.787426 -0.779202 1.416219 11 1 0 -0.186858 -1.184592 1.710452 12 1 0 1.499495 -1.141855 2.170582 13 1 0 2.650968 1.244182 -1.498634 14 1 0 2.650982 -1.244187 -1.498616 15 6 0 -2.400395 -0.000029 0.420070 16 1 0 -3.484301 -0.000033 0.244112 17 1 0 -2.194848 -0.000068 1.499390 18 8 0 -1.813663 -1.148061 -0.186741 19 8 0 -1.813673 1.148041 -0.186669 20 6 0 -0.758149 0.694435 -0.974406 21 1 0 -0.505797 1.345264 -1.794930 22 6 0 -0.758164 -0.694399 -0.974453 23 1 0 -0.505735 -1.345203 -1.794968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093706 1.0139548 0.9497392 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6386648042 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000085 -0.002107 -0.000014 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665619 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000352083 0.000046552 -0.000024381 2 1 0.000034990 0.000006143 0.000011606 3 6 0.000041277 -0.000066324 0.000006029 4 6 0.000037903 0.000064213 0.000006426 5 6 -0.000349587 -0.000044348 -0.000025332 6 1 0.000034914 -0.000006098 0.000011681 7 6 -0.000000137 0.000013321 0.000013778 8 1 0.000008557 0.000088257 0.000076545 9 1 -0.000023504 0.000003750 -0.000047919 10 6 0.000000974 -0.000013705 0.000013398 11 1 0.000008088 -0.000088561 0.000076427 12 1 -0.000023110 -0.000003370 -0.000048102 13 1 -0.000016152 -0.000007510 0.000024911 14 1 -0.000016255 0.000007353 0.000024936 15 6 0.000088399 0.000000181 -0.000590710 16 1 -0.000068641 -0.000000391 -0.000028375 17 1 -0.000191039 -0.000000297 -0.000106632 18 8 0.000163246 -0.000156012 0.000202223 19 8 0.000160346 0.000156895 0.000201498 20 6 0.000284807 0.000245627 0.000053086 21 1 -0.000051429 -0.000007049 0.000046663 22 6 0.000279191 -0.000245761 0.000056123 23 1 -0.000050754 0.000007133 0.000046120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590710 RMS 0.000131337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318389 RMS 0.000061279 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04203 0.00052 0.00117 0.00209 0.00369 Eigenvalues --- 0.00703 0.01368 0.01401 0.01492 0.01499 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05028 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08227 0.08325 0.08866 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12712 0.15474 0.16217 Eigenvalues --- 0.16905 0.18871 0.22981 0.23903 0.25513 Eigenvalues --- 0.26024 0.27567 0.28223 0.29807 0.30385 Eigenvalues --- 0.30981 0.32066 0.33281 0.33972 0.35164 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40703 0.40969 0.43200 Eigenvectors required to have negative eigenvalues: R11 R4 D97 D95 D88 1 0.56349 0.56342 -0.17292 0.17284 0.14695 D86 R26 D96 D92 D30 1 -0.14687 -0.13293 -0.11396 0.11389 0.10521 RFO step: Lambda0=2.369686097D-06 Lambda=-7.91249948D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186606 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R2 2.61974 -0.00006 0.00000 0.00041 0.00041 2.62015 R3 2.86295 -0.00004 0.00000 0.00025 0.00025 2.86320 R4 4.37957 0.00024 0.00000 -0.00211 -0.00211 4.37746 R5 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R6 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R7 2.61972 -0.00006 0.00000 0.00045 0.00045 2.62017 R8 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R11 4.37978 0.00023 0.00000 -0.00263 -0.00263 4.37715 R12 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R13 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R14 2.94499 -0.00013 0.00000 -0.00043 -0.00044 2.94456 R15 4.42367 0.00003 0.00000 0.01169 0.01169 4.43536 R16 2.07022 0.00002 0.00000 0.00002 0.00002 2.07024 R17 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R18 4.42360 0.00003 0.00000 0.01177 0.01177 4.43537 R19 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R20 2.07628 0.00007 0.00000 -0.00013 -0.00013 2.07615 R21 2.69274 -0.00032 0.00000 -0.00112 -0.00112 2.69162 R22 2.69274 -0.00032 0.00000 -0.00110 -0.00110 2.69163 R23 2.63234 -0.00001 0.00000 -0.00014 -0.00014 2.63220 R24 2.63237 -0.00001 0.00000 -0.00021 -0.00021 2.63216 R25 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R26 2.62452 -0.00016 0.00000 0.00067 0.00067 2.62519 R27 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03578 A1 2.08075 -0.00001 0.00000 -0.00003 -0.00003 2.08072 A2 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A3 1.73929 -0.00002 0.00000 0.00046 0.00046 1.73975 A4 2.09934 0.00002 0.00000 -0.00031 -0.00031 2.09903 A5 1.72700 0.00007 0.00000 0.00040 0.00040 1.72739 A6 1.63414 -0.00006 0.00000 0.00081 0.00081 1.63495 A7 2.06773 -0.00002 0.00000 -0.00020 -0.00020 2.06753 A8 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A9 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A10 2.06774 -0.00002 0.00000 -0.00024 -0.00024 2.06751 A11 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A12 2.09926 0.00001 0.00000 0.00010 0.00010 2.09935 A13 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A14 2.09935 0.00002 0.00000 -0.00035 -0.00035 2.09900 A15 1.72694 0.00007 0.00000 0.00052 0.00052 1.72746 A16 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A17 1.73930 -0.00002 0.00000 0.00046 0.00046 1.73976 A18 1.63413 -0.00006 0.00000 0.00089 0.00089 1.63502 A19 1.90987 0.00000 0.00000 0.00062 0.00062 1.91049 A20 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A21 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A22 1.84396 0.00003 0.00000 0.00035 0.00036 1.84432 A23 1.94984 -0.00001 0.00000 -0.00081 -0.00081 1.94903 A24 1.90713 -0.00001 0.00000 0.00025 0.00025 1.90739 A25 2.15482 0.00002 0.00000 0.00106 0.00105 2.15588 A26 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A27 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A28 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A29 1.94984 -0.00001 0.00000 -0.00081 -0.00081 1.94903 A30 1.90713 -0.00001 0.00000 0.00026 0.00026 1.90739 A31 1.84396 0.00003 0.00000 0.00037 0.00037 1.84433 A32 2.15485 0.00002 0.00000 0.00102 0.00101 2.15586 A33 1.91992 0.00011 0.00000 0.00076 0.00076 1.92068 A34 1.91580 -0.00001 0.00000 0.00038 0.00038 1.91617 A35 1.91581 -0.00001 0.00000 0.00036 0.00036 1.91617 A36 1.91907 -0.00013 0.00000 -0.00107 -0.00107 1.91800 A37 1.91908 -0.00013 0.00000 -0.00109 -0.00109 1.91798 A38 1.87366 0.00017 0.00000 0.00066 0.00065 1.87432 A39 1.06118 -0.00005 0.00000 -0.00403 -0.00403 1.05715 A40 1.82246 0.00011 0.00000 0.00112 0.00112 1.82357 A41 1.82251 0.00011 0.00000 0.00108 0.00107 1.82358 A42 1.86547 -0.00006 0.00000 0.00000 0.00000 1.86547 A43 1.86547 -0.00006 0.00000 -0.00001 -0.00001 1.86546 A44 1.86179 0.00011 0.00000 0.00301 0.00301 1.86481 A45 1.54505 -0.00007 0.00000 -0.00042 -0.00042 1.54463 A46 1.86433 -0.00002 0.00000 -0.00011 -0.00011 1.86422 A47 1.99489 -0.00001 0.00000 -0.00014 -0.00014 1.99475 A48 1.90249 -0.00002 0.00000 -0.00023 -0.00023 1.90226 A49 2.21946 0.00003 0.00000 -0.00097 -0.00097 2.21849 A50 1.86176 0.00011 0.00000 0.00307 0.00307 1.86483 A51 1.86428 -0.00001 0.00000 0.00001 0.00001 1.86429 A52 1.54500 -0.00007 0.00000 -0.00026 -0.00026 1.54474 A53 1.90251 -0.00002 0.00000 -0.00029 -0.00029 1.90222 A54 1.99491 -0.00001 0.00000 -0.00019 -0.00020 1.99472 A55 2.21949 0.00003 0.00000 -0.00106 -0.00106 2.21843 D1 -2.99621 0.00000 0.00000 -0.00063 -0.00063 -2.99685 D2 -0.09831 0.00001 0.00000 0.00021 0.00021 -0.09811 D3 0.59882 -0.00001 0.00000 0.00128 0.00128 0.60010 D4 -2.78647 0.00000 0.00000 0.00212 0.00212 -2.78435 D5 -1.13892 0.00002 0.00000 0.00016 0.00016 -1.13877 D6 1.75897 0.00003 0.00000 0.00100 0.00100 1.75997 D7 0.83069 0.00001 0.00000 0.00124 0.00125 0.83193 D8 -1.16576 -0.00002 0.00000 0.00062 0.00062 -1.16514 D9 3.01202 -0.00001 0.00000 0.00054 0.00054 3.01256 D10 -2.74852 0.00001 0.00000 -0.00051 -0.00051 -2.74903 D11 1.53822 -0.00002 0.00000 -0.00114 -0.00114 1.53709 D12 -0.56718 0.00000 0.00000 -0.00122 -0.00122 -0.56840 D13 -0.95842 0.00006 0.00000 0.00039 0.00039 -0.95802 D14 -2.95486 0.00003 0.00000 -0.00024 -0.00024 -2.95510 D15 1.22292 0.00005 0.00000 -0.00032 -0.00032 1.22260 D16 -1.13711 0.00003 0.00000 0.00145 0.00145 -1.13566 D17 0.86932 0.00001 0.00000 0.00151 0.00151 0.87083 D18 3.11338 0.00001 0.00000 0.00030 0.00030 3.11368 D19 3.01899 0.00002 0.00000 0.00123 0.00123 3.02021 D20 -1.25777 0.00000 0.00000 0.00129 0.00129 -1.25649 D21 0.98629 0.00000 0.00000 0.00008 0.00008 0.98636 D22 0.89958 0.00000 0.00000 0.00129 0.00130 0.90087 D23 2.90600 -0.00002 0.00000 0.00135 0.00135 2.90736 D24 -1.13312 -0.00002 0.00000 0.00014 0.00014 -1.13298 D25 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00004 D26 2.89920 0.00001 0.00000 0.00081 0.00081 2.90001 D27 -2.89924 -0.00001 0.00000 -0.00073 -0.00073 -2.89996 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.99620 0.00000 0.00000 0.00071 0.00071 2.99691 D30 -0.59876 0.00001 0.00000 -0.00144 -0.00144 -0.60020 D31 1.13894 -0.00002 0.00000 -0.00015 -0.00015 1.13878 D32 0.09827 -0.00001 0.00000 -0.00005 -0.00005 0.09821 D33 2.78649 0.00000 0.00000 -0.00220 -0.00220 2.78429 D34 -1.75900 -0.00003 0.00000 -0.00091 -0.00091 -1.75991 D35 0.56715 0.00000 0.00000 0.00138 0.00138 0.56853 D36 2.74849 -0.00001 0.00000 0.00067 0.00067 2.74916 D37 -1.53825 0.00002 0.00000 0.00130 0.00130 -1.53695 D38 -3.01199 0.00001 0.00000 -0.00060 -0.00059 -3.01258 D39 -0.83065 -0.00001 0.00000 -0.00131 -0.00131 -0.83196 D40 1.16579 0.00002 0.00000 -0.00068 -0.00068 1.16512 D41 -1.22288 -0.00005 0.00000 0.00030 0.00030 -1.22258 D42 0.95846 -0.00006 0.00000 -0.00041 -0.00041 0.95805 D43 2.95490 -0.00003 0.00000 0.00022 0.00022 2.95512 D44 -3.01904 -0.00002 0.00000 -0.00119 -0.00119 -3.02023 D45 -0.98635 0.00000 0.00000 -0.00003 -0.00003 -0.98638 D46 1.25771 0.00000 0.00000 -0.00124 -0.00124 1.25647 D47 1.13706 -0.00003 0.00000 -0.00143 -0.00143 1.13564 D48 -3.11344 -0.00001 0.00000 -0.00026 -0.00026 -3.11370 D49 -0.86937 -0.00001 0.00000 -0.00148 -0.00148 -0.87085 D50 -0.89963 0.00000 0.00000 -0.00126 -0.00127 -0.90090 D51 1.13306 0.00002 0.00000 -0.00010 -0.00010 1.13295 D52 -2.90606 0.00002 0.00000 -0.00132 -0.00132 -2.90738 D53 1.77938 -0.00005 0.00000 -0.00535 -0.00535 1.77403 D54 -2.48434 -0.00004 0.00000 -0.00510 -0.00510 -2.48944 D55 -0.41230 -0.00004 0.00000 -0.00501 -0.00501 -0.41731 D56 0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00007 D57 -2.15937 0.00001 0.00000 -0.00014 -0.00014 -2.15952 D58 2.08973 -0.00001 0.00000 -0.00027 -0.00027 2.08946 D59 2.15939 -0.00001 0.00000 -0.00001 -0.00001 2.15938 D60 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D61 -2.03407 -0.00002 0.00000 -0.00021 -0.00021 -2.03427 D62 -2.08971 0.00001 0.00000 0.00010 0.00010 -2.08961 D63 2.03409 0.00002 0.00000 0.00004 0.00004 2.03413 D64 0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00008 D65 0.44628 0.00004 0.00000 0.00510 0.00510 0.45139 D66 -1.27600 -0.00002 0.00000 0.00515 0.00515 -1.27085 D67 -1.77939 0.00005 0.00000 0.00545 0.00545 -1.77393 D68 0.41230 0.00004 0.00000 0.00511 0.00511 0.41741 D69 2.48434 0.00004 0.00000 0.00521 0.00521 2.48955 D70 -0.44628 -0.00004 0.00000 -0.00515 -0.00515 -0.45143 D71 1.27591 0.00002 0.00000 -0.00512 -0.00513 1.27079 D72 -2.59179 -0.00001 0.00000 -0.00195 -0.00194 -2.59373 D73 2.59182 0.00001 0.00000 0.00192 0.00192 2.59374 D74 1.57952 0.00001 0.00000 -0.00222 -0.00221 1.57730 D75 0.47994 0.00003 0.00000 0.00165 0.00165 0.48159 D76 -0.47989 -0.00003 0.00000 -0.00171 -0.00171 -0.48160 D77 -1.57946 -0.00001 0.00000 0.00216 0.00215 -1.57731 D78 2.24065 0.00002 0.00000 0.00048 0.00049 2.24114 D79 -1.92818 0.00007 0.00000 0.00099 0.00099 -1.92719 D80 0.15913 -0.00006 0.00000 -0.00054 -0.00054 0.15858 D81 -2.24066 -0.00002 0.00000 -0.00046 -0.00046 -2.24112 D82 1.92816 -0.00007 0.00000 -0.00093 -0.00094 1.92722 D83 -0.15914 0.00006 0.00000 0.00058 0.00058 -0.15855 D84 1.90762 0.00008 0.00000 0.00182 0.00182 1.90944 D85 -0.09942 0.00005 0.00000 0.00035 0.00035 -0.09907 D86 -2.69890 0.00004 0.00000 0.00294 0.00294 -2.69596 D87 -1.90765 -0.00008 0.00000 -0.00178 -0.00178 -1.90943 D88 2.69881 -0.00004 0.00000 -0.00272 -0.00272 2.69609 D89 0.09945 -0.00005 0.00000 -0.00045 -0.00045 0.09900 D90 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D91 2.00545 0.00011 0.00000 0.00341 0.00341 2.00886 D92 -1.76733 0.00010 0.00000 0.00079 0.00079 -1.76654 D93 -2.00543 -0.00011 0.00000 -0.00338 -0.00338 -2.00881 D94 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D95 2.51039 -0.00001 0.00000 -0.00256 -0.00256 2.50783 D96 1.76749 -0.00010 0.00000 -0.00112 -0.00112 1.76636 D97 -2.51029 0.00001 0.00000 0.00232 0.00232 -2.50797 D98 0.00012 0.00000 0.00000 -0.00030 -0.00030 -0.00018 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009754 0.001800 NO RMS Displacement 0.001866 0.001200 NO Predicted change in Energy=-2.771329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.457058 -0.458790 0.015490 2 1 0 -3.355309 -1.539021 -0.078508 3 6 0 -4.399367 0.202054 -0.757676 4 6 0 -4.399376 1.609843 -0.757507 5 6 0 -3.457023 2.270487 0.015795 6 1 0 -3.355324 3.350750 -0.077899 7 6 0 -3.009011 0.126593 1.339209 8 1 0 -2.025724 -0.277976 1.603109 9 1 0 -3.697330 -0.236446 2.115068 10 6 0 -3.009044 1.684785 1.339405 11 1 0 -2.025793 2.089326 1.603470 12 1 0 -3.697436 2.047603 2.115299 13 1 0 -4.965039 -0.338292 -1.514277 14 1 0 -4.965054 2.150366 -1.513973 15 6 0 0.149817 0.905929 0.235243 16 1 0 1.226837 0.905983 0.021582 17 1 0 -0.018754 0.905771 1.320883 18 8 0 -0.457838 2.053840 -0.349407 19 8 0 -0.457775 -0.241866 -0.349714 20 6 0 -1.540485 0.211464 -1.099612 21 1 0 -1.819986 -0.438409 -1.912066 22 6 0 -1.540561 1.600654 -1.099410 23 1 0 -1.819996 2.250689 -1.911762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089076 0.000000 3 C 1.386523 2.140717 0.000000 4 C 2.400985 3.386216 1.407789 0.000000 5 C 2.729277 3.812032 2.400977 1.386534 0.000000 6 H 3.812042 4.889771 3.386209 2.140717 1.089077 7 C 1.515140 2.214523 2.517084 2.920507 2.558988 8 H 2.145214 2.487140 3.381999 3.843252 3.326085 9 H 2.124946 2.573996 2.989615 3.486163 3.278629 10 C 2.558980 3.538827 2.920486 2.517077 1.515148 11 H 3.326123 4.214447 3.843262 3.382013 2.145215 12 H 3.278565 4.218260 3.486080 2.989544 2.124945 13 H 2.151444 2.468687 1.088302 2.165156 3.379491 14 H 3.379498 4.273572 2.165158 1.088301 2.151460 15 C 3.862680 4.285105 4.709183 4.709162 3.862573 16 H 4.878679 5.194624 5.723367 5.723344 4.878570 17 H 3.922756 4.366681 4.899531 4.899518 3.922677 18 O 3.929603 4.623567 4.373951 3.987405 3.029095 19 O 3.029213 3.186199 3.987436 4.373939 3.929504 20 C 2.316451 2.720374 2.879273 3.200899 3.026025 21 H 2.529010 2.632583 2.897587 3.490214 3.706029 22 C 3.026099 3.767374 3.200881 2.879203 2.316287 23 H 3.706151 4.481061 3.490269 2.897618 2.528978 6 7 8 9 10 6 H 0.000000 7 C 3.538829 0.000000 8 H 4.214412 1.095524 0.000000 9 H 4.218299 1.098880 1.748740 0.000000 10 C 2.214520 1.558192 2.211083 2.183236 0.000000 11 H 2.487135 2.211080 2.367302 2.909465 1.095521 12 H 2.573975 2.183237 2.909515 2.284049 1.098878 13 H 4.273569 3.490636 4.285009 3.845725 4.007774 14 H 2.468697 4.007793 4.924704 4.524813 3.490631 15 C 4.285000 3.435739 2.829429 4.431625 3.435723 16 H 5.194514 4.503998 3.805541 5.471311 4.503985 17 H 4.366602 3.090161 2.347092 3.932850 3.090153 18 O 3.186082 3.615825 3.421689 4.670477 3.081711 19 O 4.623480 3.081725 2.504654 4.070614 3.615810 20 C 3.767314 2.848091 2.789214 3.897021 3.205643 21 H 4.480977 3.507676 3.524844 4.447810 4.061265 22 C 2.720236 3.205630 3.326897 4.284794 2.848041 23 H 2.632570 4.061324 4.334835 5.091717 3.507730 11 12 13 14 15 11 H 0.000000 12 H 1.748742 0.000000 13 H 4.924717 4.524725 0.000000 14 H 4.285024 3.845652 2.488658 0.000000 15 C 2.829444 4.431635 5.547131 5.547098 0.000000 16 H 3.805558 5.471326 6.499723 6.499687 1.098008 17 H 2.347097 3.932884 5.835371 5.835350 1.098649 18 O 2.504690 4.070604 5.233935 4.656235 1.424346 19 O 3.421706 4.670478 4.656279 5.233912 1.424352 20 C 3.326942 4.284799 3.493100 3.957109 2.263016 21 H 4.334835 5.091635 3.171689 4.092882 3.209098 22 C 2.789231 3.896951 3.957104 3.493022 2.263033 23 H 3.524947 4.447837 4.092934 3.171701 3.209078 16 17 18 19 20 16 H 0.000000 17 H 1.799911 0.000000 18 O 2.072037 2.073820 0.000000 19 O 2.072036 2.073815 2.295707 0.000000 20 C 3.065534 2.942198 2.264792 1.392881 0.000000 21 H 3.850911 3.937413 3.241705 2.082112 1.077282 22 C 3.065563 2.942206 1.392900 2.264807 1.389190 23 H 3.850876 3.937420 2.082109 3.241678 2.212725 21 22 23 21 H 0.000000 22 C 2.212751 0.000000 23 H 2.689098 1.077287 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 1.194354 1.364642 0.078525 2 1 0 1.089557 2.444884 -0.011938 3 6 0 2.110221 0.703818 -0.725804 4 6 0 2.110180 -0.703971 -0.725732 5 6 0 1.194220 -1.364635 0.078642 6 1 0 1.089398 -2.444887 -0.011670 7 6 0 0.790855 0.779182 1.416462 8 1 0 -0.183029 1.183769 1.713165 9 1 0 1.504779 1.142140 2.168866 10 6 0 0.790832 -0.779010 1.416549 11 1 0 -0.183043 -1.183533 1.713358 12 1 0 1.504801 -1.141909 2.168935 13 1 0 2.650265 1.244196 -1.500882 14 1 0 2.650191 -1.244462 -1.500752 15 6 0 -2.403196 0.000043 0.418824 16 1 0 -3.486765 0.000045 0.241342 17 1 0 -2.198371 0.000118 1.498211 18 8 0 -1.815502 -1.147849 -0.185924 19 8 0 -1.815484 1.147857 -0.186069 20 6 0 -0.758507 0.694539 -0.971829 21 1 0 -0.506338 1.344459 -1.793140 22 6 0 -0.758480 -0.694651 -0.971726 23 1 0 -0.506426 -1.344639 -1.793024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100767 1.0129499 0.9488443 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5595065638 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 -0.000350 0.000010 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668697 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100068 0.000009956 0.000022460 2 1 0.000027072 0.000005638 -0.000013723 3 6 0.000030841 -0.000052357 0.000004193 4 6 0.000035659 0.000052700 0.000006049 5 6 -0.000106498 -0.000010819 0.000023620 6 1 0.000029084 -0.000006006 -0.000014813 7 6 0.000005874 -0.000002546 -0.000034232 8 1 -0.000003172 0.000009685 0.000045953 9 1 -0.000011833 -0.000000285 -0.000006220 10 6 0.000006228 0.000002542 -0.000037206 11 1 -0.000001928 -0.000009558 0.000047000 12 1 -0.000012152 0.000000462 -0.000006206 13 1 -0.000004689 -0.000004277 0.000007961 14 1 -0.000004538 0.000004440 0.000007751 15 6 0.000095320 0.000000330 -0.000001591 16 1 -0.000002932 0.000000277 -0.000014860 17 1 -0.000017349 0.000000242 0.000010991 18 8 -0.000012901 0.000070425 -0.000020193 19 8 -0.000011551 -0.000070054 -0.000021163 20 6 0.000048636 0.000129717 -0.000033647 21 1 -0.000022143 -0.000017978 0.000030847 22 6 0.000057567 -0.000130453 -0.000035849 23 1 -0.000024528 0.000017918 0.000032879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130453 RMS 0.000039322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049317 RMS 0.000012855 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04022 0.00052 0.00104 0.00209 0.00369 Eigenvalues --- 0.00461 0.01368 0.01441 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02359 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04104 0.04285 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08226 0.08321 0.08874 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15475 0.16190 Eigenvalues --- 0.16905 0.18888 0.23024 0.23903 0.25514 Eigenvalues --- 0.26021 0.27563 0.28223 0.29799 0.30385 Eigenvalues --- 0.30980 0.32064 0.33286 0.33983 0.35164 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40703 0.40976 0.43194 Eigenvectors required to have negative eigenvalues: R4 R11 D97 D95 D88 1 0.56755 0.56598 -0.16954 0.16859 0.14644 D86 R26 D96 D92 D3 1 -0.14558 -0.13202 -0.11850 0.11727 -0.10486 RFO step: Lambda0=2.218784535D-07 Lambda=-9.52739972D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112275 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R2 2.62015 -0.00004 0.00000 0.00023 0.00023 2.62038 R3 2.86320 -0.00001 0.00000 -0.00001 -0.00001 2.86319 R4 4.37746 0.00004 0.00000 -0.00264 -0.00264 4.37482 R5 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R6 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R7 2.62017 -0.00004 0.00000 0.00011 0.00011 2.62028 R8 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R9 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R10 2.86321 -0.00001 0.00000 -0.00010 -0.00010 2.86311 R11 4.37715 0.00004 0.00000 -0.00065 -0.00065 4.37650 R12 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R13 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R14 2.94456 -0.00001 0.00000 -0.00006 -0.00006 2.94449 R15 4.43536 0.00001 0.00000 0.00812 0.00812 4.44349 R16 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R17 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R18 4.43537 0.00001 0.00000 0.00805 0.00805 4.44342 R19 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R20 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R21 2.69162 0.00003 0.00000 0.00036 0.00036 2.69199 R22 2.69163 0.00004 0.00000 0.00029 0.00029 2.69193 R23 2.63220 0.00002 0.00000 -0.00006 -0.00006 2.63214 R24 2.63216 0.00002 0.00000 0.00016 0.00016 2.63232 R25 2.03577 -0.00001 0.00000 0.00000 0.00000 2.03577 R26 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R27 2.03578 -0.00001 0.00000 -0.00005 -0.00005 2.03573 A1 2.08072 0.00000 0.00000 0.00010 0.00010 2.08083 A2 2.01639 0.00000 0.00000 -0.00002 -0.00002 2.01638 A3 1.73975 -0.00001 0.00000 -0.00048 -0.00048 1.73927 A4 2.09903 0.00000 0.00000 -0.00043 -0.00043 2.09859 A5 1.72739 0.00000 0.00000 0.00014 0.00014 1.72754 A6 1.63495 0.00000 0.00000 0.00112 0.00112 1.63607 A7 2.06753 0.00000 0.00000 -0.00019 -0.00019 2.06734 A8 2.09934 0.00000 0.00000 0.00007 0.00007 2.09942 A9 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A10 2.06751 0.00000 0.00000 -0.00004 -0.00004 2.06747 A11 2.09046 0.00000 0.00000 0.00007 0.00007 2.09053 A12 2.09935 0.00000 0.00000 0.00001 0.00001 2.09936 A13 2.08071 0.00000 0.00000 0.00018 0.00018 2.08089 A14 2.09900 0.00000 0.00000 -0.00022 -0.00022 2.09877 A15 1.72746 0.00000 0.00000 -0.00025 -0.00025 1.72720 A16 2.01638 0.00000 0.00000 0.00008 0.00008 2.01646 A17 1.73976 -0.00001 0.00000 -0.00050 -0.00050 1.73926 A18 1.63502 0.00000 0.00000 0.00068 0.00068 1.63570 A19 1.91049 0.00001 0.00000 0.00062 0.00062 1.91110 A20 1.87966 -0.00001 0.00000 -0.00028 -0.00028 1.87937 A21 1.96759 0.00000 0.00000 -0.00005 -0.00005 1.96754 A22 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A23 1.94903 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A24 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A25 2.15588 0.00001 0.00000 -0.00008 -0.00009 2.15579 A26 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96752 A27 1.91048 0.00001 0.00000 0.00062 0.00062 1.91110 A28 1.87965 -0.00001 0.00000 -0.00021 -0.00021 1.87944 A29 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A30 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A31 1.84433 0.00000 0.00000 -0.00010 -0.00010 1.84423 A32 2.15586 0.00001 0.00000 0.00004 0.00004 2.15590 A33 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A34 1.91617 0.00000 0.00000 -0.00005 -0.00005 1.91612 A35 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A36 1.91800 -0.00001 0.00000 -0.00012 -0.00012 1.91787 A37 1.91798 -0.00001 0.00000 -0.00005 -0.00005 1.91793 A38 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87431 A39 1.05715 -0.00001 0.00000 -0.00227 -0.00227 1.05488 A40 1.82357 0.00001 0.00000 0.00002 0.00002 1.82359 A41 1.82358 0.00001 0.00000 -0.00009 -0.00009 1.82349 A42 1.86547 -0.00001 0.00000 -0.00002 -0.00002 1.86544 A43 1.86546 -0.00001 0.00000 0.00002 0.00002 1.86548 A44 1.86481 0.00000 0.00000 0.00079 0.00079 1.86560 A45 1.54463 -0.00002 0.00000 -0.00018 -0.00018 1.54445 A46 1.86422 0.00000 0.00000 0.00028 0.00028 1.86450 A47 1.99475 -0.00002 0.00000 -0.00031 -0.00031 1.99444 A48 1.90226 0.00002 0.00000 -0.00002 -0.00002 1.90224 A49 2.21849 0.00001 0.00000 -0.00018 -0.00018 2.21831 A50 1.86483 0.00000 0.00000 0.00069 0.00069 1.86551 A51 1.86429 0.00000 0.00000 -0.00017 -0.00017 1.86413 A52 1.54474 -0.00002 0.00000 -0.00085 -0.00085 1.54389 A53 1.90222 0.00002 0.00000 0.00020 0.00020 1.90242 A54 1.99472 -0.00002 0.00000 -0.00010 -0.00010 1.99462 A55 2.21843 0.00001 0.00000 0.00016 0.00016 2.21859 D1 -2.99685 0.00001 0.00000 0.00038 0.00038 -2.99647 D2 -0.09811 0.00001 0.00000 0.00030 0.00030 -0.09780 D3 0.60010 0.00000 0.00000 0.00124 0.00124 0.60134 D4 -2.78435 0.00000 0.00000 0.00117 0.00117 -2.78318 D5 -1.13877 0.00000 0.00000 -0.00007 -0.00007 -1.13883 D6 1.75997 0.00000 0.00000 -0.00014 -0.00014 1.75983 D7 0.83193 -0.00001 0.00000 -0.00078 -0.00078 0.83115 D8 -1.16514 -0.00001 0.00000 -0.00089 -0.00089 -1.16603 D9 3.01256 -0.00001 0.00000 -0.00053 -0.00053 3.01203 D10 -2.74903 0.00000 0.00000 -0.00158 -0.00158 -2.75060 D11 1.53709 0.00000 0.00000 -0.00168 -0.00168 1.53540 D12 -0.56840 0.00000 0.00000 -0.00133 -0.00133 -0.56973 D13 -0.95802 0.00000 0.00000 -0.00081 -0.00081 -0.95883 D14 -2.95510 0.00000 0.00000 -0.00092 -0.00092 -2.95601 D15 1.22260 0.00000 0.00000 -0.00056 -0.00056 1.22204 D16 -1.13566 0.00002 0.00000 0.00069 0.00069 -1.13497 D17 0.87083 -0.00001 0.00000 0.00039 0.00039 0.87122 D18 3.11368 0.00000 0.00000 0.00019 0.00019 3.11387 D19 3.02021 0.00002 0.00000 0.00068 0.00068 3.02090 D20 -1.25649 0.00000 0.00000 0.00038 0.00038 -1.25610 D21 0.98636 0.00000 0.00000 0.00018 0.00018 0.98655 D22 0.90087 0.00002 0.00000 0.00085 0.00085 0.90173 D23 2.90736 -0.00001 0.00000 0.00055 0.00055 2.90791 D24 -1.13298 0.00000 0.00000 0.00035 0.00035 -1.13262 D25 0.00004 0.00000 0.00000 -0.00027 -0.00027 -0.00022 D26 2.90001 0.00000 0.00000 -0.00008 -0.00008 2.89993 D27 -2.89996 0.00000 0.00000 -0.00019 -0.00019 -2.90015 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.99691 -0.00001 0.00000 -0.00073 -0.00073 2.99618 D30 -0.60020 0.00000 0.00000 -0.00062 -0.00062 -0.60082 D31 1.13878 0.00000 0.00000 -0.00004 -0.00004 1.13875 D32 0.09821 -0.00001 0.00000 -0.00093 -0.00093 0.09729 D33 2.78429 0.00000 0.00000 -0.00082 -0.00082 2.78347 D34 -1.75991 0.00000 0.00000 -0.00023 -0.00023 -1.76015 D35 0.56853 0.00000 0.00000 0.00046 0.00046 0.56899 D36 2.74916 0.00000 0.00000 0.00070 0.00070 2.74986 D37 -1.53695 0.00000 0.00000 0.00079 0.00079 -1.53616 D38 -3.01258 0.00001 0.00000 0.00059 0.00059 -3.01199 D39 -0.83196 0.00001 0.00000 0.00084 0.00084 -0.83112 D40 1.16512 0.00001 0.00000 0.00093 0.00093 1.16604 D41 -1.22258 0.00000 0.00000 0.00038 0.00038 -1.22219 D42 0.95805 0.00000 0.00000 0.00063 0.00063 0.95867 D43 2.95512 0.00000 0.00000 0.00072 0.00072 2.95584 D44 -3.02023 -0.00002 0.00000 -0.00056 -0.00056 -3.02079 D45 -0.98638 0.00000 0.00000 -0.00008 -0.00008 -0.98646 D46 1.25647 0.00000 0.00000 -0.00026 -0.00026 1.25621 D47 1.13564 -0.00002 0.00000 -0.00052 -0.00052 1.13511 D48 -3.11370 0.00000 0.00000 -0.00004 -0.00004 -3.11374 D49 -0.87085 0.00001 0.00000 -0.00022 -0.00022 -0.87107 D50 -0.90090 -0.00002 0.00000 -0.00068 -0.00068 -0.90158 D51 1.13295 0.00000 0.00000 -0.00020 -0.00020 1.13275 D52 -2.90738 0.00001 0.00000 -0.00038 -0.00038 -2.90776 D53 1.77403 -0.00001 0.00000 -0.00359 -0.00359 1.77044 D54 -2.48944 -0.00001 0.00000 -0.00365 -0.00365 -2.49309 D55 -0.41731 -0.00001 0.00000 -0.00388 -0.00388 -0.42119 D56 -0.00007 0.00000 0.00000 0.00047 0.00047 0.00040 D57 -2.15952 -0.00001 0.00000 -0.00019 -0.00019 -2.15971 D58 2.08946 -0.00001 0.00000 0.00008 0.00008 2.08954 D59 2.15938 0.00001 0.00000 0.00114 0.00114 2.16052 D60 -0.00006 0.00000 0.00000 0.00048 0.00048 0.00042 D61 -2.03427 0.00000 0.00000 0.00075 0.00075 -2.03352 D62 -2.08961 0.00001 0.00000 0.00093 0.00093 -2.08868 D63 2.03413 0.00000 0.00000 0.00027 0.00027 2.03440 D64 -0.00008 0.00000 0.00000 0.00054 0.00054 0.00047 D65 0.45139 0.00001 0.00000 0.00371 0.00371 0.45510 D66 -1.27085 0.00001 0.00000 0.00423 0.00423 -1.26663 D67 -1.77393 0.00001 0.00000 0.00288 0.00288 -1.77105 D68 0.41741 0.00001 0.00000 0.00315 0.00315 0.42056 D69 2.48955 0.00001 0.00000 0.00288 0.00288 2.49243 D70 -0.45143 -0.00001 0.00000 -0.00339 -0.00339 -0.45482 D71 1.27079 -0.00001 0.00000 -0.00371 -0.00371 1.26708 D72 -2.59373 0.00000 0.00000 -0.00124 -0.00124 -2.59497 D73 2.59374 0.00000 0.00000 0.00115 0.00115 2.59489 D74 1.57730 -0.00001 0.00000 -0.00124 -0.00124 1.57606 D75 0.48159 -0.00001 0.00000 0.00115 0.00114 0.48274 D76 -0.48160 0.00001 0.00000 -0.00113 -0.00113 -0.48273 D77 -1.57731 0.00001 0.00000 0.00126 0.00126 -1.57605 D78 2.24114 0.00000 0.00000 -0.00098 -0.00098 2.24016 D79 -1.92719 0.00002 0.00000 -0.00081 -0.00081 -1.92800 D80 0.15858 0.00000 0.00000 -0.00095 -0.00095 0.15763 D81 -2.24112 0.00000 0.00000 0.00085 0.00084 -2.24027 D82 1.92722 -0.00002 0.00000 0.00060 0.00060 1.92782 D83 -0.15855 0.00000 0.00000 0.00078 0.00078 -0.15777 D84 1.90944 0.00001 0.00000 0.00102 0.00102 1.91046 D85 -0.09907 0.00000 0.00000 0.00076 0.00076 -0.09831 D86 -2.69596 -0.00002 0.00000 0.00034 0.00034 -2.69562 D87 -1.90943 -0.00001 0.00000 -0.00104 -0.00104 -1.91048 D88 2.69609 0.00002 0.00000 -0.00111 -0.00111 2.69498 D89 0.09900 0.00000 0.00000 -0.00032 -0.00032 0.09868 D90 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D91 2.00886 0.00001 0.00000 0.00078 0.00078 2.00964 D92 -1.76654 0.00002 0.00000 0.00117 0.00117 -1.76537 D93 -2.00881 -0.00001 0.00000 -0.00109 -0.00109 -2.00990 D94 0.00004 0.00000 0.00000 -0.00028 -0.00028 -0.00023 D95 2.50783 0.00002 0.00000 0.00011 0.00011 2.50794 D96 1.76636 -0.00002 0.00000 -0.00012 -0.00012 1.76624 D97 -2.50797 -0.00001 0.00000 0.00069 0.00069 -2.50728 D98 -0.00018 0.00000 0.00000 0.00108 0.00108 0.00089 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006094 0.001800 NO RMS Displacement 0.001123 0.001200 YES Predicted change in Energy=-3.654257D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.456333 -0.458580 0.015368 2 1 0 -3.353994 -1.538740 -0.078737 3 6 0 -4.398861 0.202044 -0.757942 4 6 0 -4.399005 1.609800 -0.757697 5 6 0 -3.456883 2.270473 0.015969 6 1 0 -3.354612 3.350650 -0.077978 7 6 0 -3.010064 0.126701 1.339724 8 1 0 -2.027252 -0.277741 1.605623 9 1 0 -3.699823 -0.236239 2.114360 10 6 0 -3.010080 1.684860 1.339953 11 1 0 -2.027161 2.089261 1.605563 12 1 0 -3.699493 2.047551 2.115024 13 1 0 -4.964366 -0.338403 -1.514586 14 1 0 -4.964628 2.150379 -1.514166 15 6 0 0.151300 0.905787 0.233934 16 1 0 1.227930 0.905810 0.018357 17 1 0 -0.015582 0.905710 1.319845 18 8 0 -0.457389 2.053868 -0.349773 19 8 0 -0.457435 -0.242113 -0.350008 20 6 0 -1.540868 0.211363 -1.098927 21 1 0 -1.820569 -0.438388 -1.911410 22 6 0 -1.540651 1.600580 -1.098879 23 1 0 -1.820810 2.250703 -1.910877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089071 0.000000 3 C 1.386647 2.140886 0.000000 4 C 2.400928 3.386198 1.407756 0.000000 5 C 2.729053 3.811779 2.400971 1.386594 0.000000 6 H 3.811731 4.889390 3.386226 2.140872 1.089067 7 C 1.515133 2.214501 2.516870 2.920259 2.558854 8 H 2.145667 2.487455 3.382479 3.843606 3.326296 9 H 2.124733 2.574060 2.988455 3.485029 3.278090 10 C 2.558906 3.538722 2.920380 2.516919 1.515094 11 H 3.326071 4.214231 3.843528 3.382384 2.145635 12 H 3.278472 4.218227 3.485534 2.988891 2.124755 13 H 2.151596 2.468961 1.088296 2.165181 3.379547 14 H 3.379511 4.273663 2.165173 1.088301 2.151518 15 C 3.863195 4.284922 4.709887 4.710015 3.863789 16 H 4.878923 5.194158 5.723522 5.723658 4.879527 17 H 3.924501 4.367649 4.901579 4.901665 3.924949 18 O 3.929298 4.622836 4.373906 3.987472 3.029464 19 O 3.028819 3.185103 3.987296 4.373987 3.929849 20 C 2.315055 2.718652 2.878277 3.200158 3.025565 21 H 2.527569 2.630752 2.896244 3.489191 3.705434 22 C 3.025148 3.766195 3.200235 2.878658 2.315942 23 H 3.704803 4.479650 3.488927 2.896147 2.527818 6 7 8 9 10 6 H 0.000000 7 C 3.538706 0.000000 8 H 4.214454 1.095535 0.000000 9 H 4.217972 1.098888 1.748723 0.000000 10 C 2.214517 1.558159 2.210958 2.183134 0.000000 11 H 2.487476 2.210975 2.367003 2.909403 1.095545 12 H 2.574154 2.183132 2.909100 2.283790 1.098895 13 H 4.273671 3.490373 4.285560 3.844314 4.007645 14 H 2.468894 4.007528 4.925143 4.523481 3.490410 15 C 4.285565 3.438599 2.833436 4.435242 3.438685 16 H 5.194826 4.507063 3.810042 5.475423 4.507135 17 H 4.368153 3.094215 2.351391 3.938138 3.094268 18 O 3.185816 3.617253 3.424098 4.672251 3.083435 19 O 4.623374 3.083364 2.508005 4.072619 3.617345 20 C 3.766581 2.848284 2.791126 3.897005 3.205919 21 H 4.480131 3.507720 3.526762 4.447391 4.061339 22 C 2.719456 3.205975 3.328544 4.284954 2.848547 23 H 2.630961 4.061048 4.336061 5.090983 3.507483 11 12 13 14 15 11 H 0.000000 12 H 1.748709 0.000000 13 H 4.925043 4.524019 0.000000 14 H 4.285459 3.844758 2.488782 0.000000 15 C 2.833314 4.435170 5.547555 5.547755 0.000000 16 H 3.809908 5.475316 6.499424 6.499643 1.098001 17 H 2.351356 3.937932 5.837146 5.837283 1.098660 18 O 2.507743 4.072653 5.233793 4.656214 1.424538 19 O 3.423974 4.672246 4.655958 5.233935 1.424506 20 C 3.328250 4.284943 3.492184 3.956556 2.263223 21 H 4.335988 5.091406 3.170319 4.092019 3.208983 22 C 2.790968 3.897377 3.956550 3.492615 2.263145 23 H 3.526187 4.447314 4.091755 3.170337 3.209086 16 17 18 19 20 16 H 0.000000 17 H 1.800054 0.000000 18 O 2.072162 2.073906 0.000000 19 O 2.072167 2.073919 2.295981 0.000000 20 C 3.065424 2.942631 2.264947 1.392964 0.000000 21 H 3.850223 3.937713 3.241652 2.081979 1.077282 22 C 3.065284 2.942602 1.392870 2.264880 1.389217 23 H 3.850389 3.937692 2.081996 3.241795 2.212812 21 22 23 21 H 0.000000 22 C 2.212680 0.000000 23 H 2.689091 1.077260 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 1.193621 1.364509 0.078505 2 1 0 1.088083 2.444703 -0.011583 3 6 0 2.109453 0.704315 -0.726595 4 6 0 2.109697 -0.703442 -0.727003 5 6 0 1.194369 -1.364544 0.077832 6 1 0 1.089044 -2.444686 -0.013092 7 6 0 0.792512 0.778586 1.416950 8 1 0 -0.180754 1.182828 1.716178 9 1 0 1.508095 1.141228 2.167941 10 6 0 0.792637 -0.779572 1.416462 11 1 0 -0.180693 -1.184174 1.715032 12 1 0 1.507935 -1.142563 2.167566 13 1 0 2.648965 1.245153 -1.501714 14 1 0 2.649403 -1.243629 -1.502447 15 6 0 -2.404448 -0.000248 0.418536 16 1 0 -3.487763 -0.000259 0.239556 17 1 0 -2.200873 -0.000654 1.498170 18 8 0 -1.815808 -1.148013 -0.185985 19 8 0 -1.815919 1.147967 -0.185165 20 6 0 -0.758450 0.694922 -0.970567 21 1 0 -0.506477 1.345066 -1.791760 22 6 0 -0.758575 -0.694295 -0.971150 23 1 0 -0.506043 -1.344024 -1.792472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100564 1.0126955 0.9486293 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5231288304 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000199 -0.000189 -0.000046 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668962 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002274 0.000012290 0.000001952 2 1 0.000001496 0.000000423 -0.000006367 3 6 0.000009894 0.000008956 -0.000000871 4 6 -0.000012382 -0.000012225 -0.000006261 5 6 0.000025048 -0.000005413 -0.000005266 6 1 -0.000006016 0.000001021 -0.000001766 7 6 -0.000006220 -0.000006747 0.000007215 8 1 0.000010839 -0.000005406 -0.000007511 9 1 0.000003034 0.000000966 0.000001639 10 6 -0.000006856 0.000004817 0.000015983 11 1 0.000006852 0.000004762 -0.000009903 12 1 0.000003477 -0.000001534 0.000000711 13 1 0.000000522 0.000000452 -0.000001458 14 1 -0.000000420 -0.000001184 -0.000000427 15 6 -0.000042562 -0.000001339 -0.000038479 16 1 -0.000001181 -0.000001457 -0.000003221 17 1 -0.000010133 0.000000055 -0.000003905 18 8 0.000017595 -0.000050251 0.000015051 19 8 0.000009257 0.000048944 0.000018014 20 6 0.000017547 -0.000027045 0.000007255 21 1 -0.000002408 -0.000002012 0.000002860 22 6 -0.000022372 0.000029891 0.000020385 23 1 0.000007264 0.000002034 -0.000005631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050251 RMS 0.000014553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043222 RMS 0.000005983 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03929 0.00054 0.00119 0.00209 0.00368 Eigenvalues --- 0.00513 0.01368 0.01411 0.01474 0.01492 Eigenvalues --- 0.01796 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02900 0.03107 0.03312 0.03318 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04995 0.05274 Eigenvalues --- 0.05287 0.05447 0.05463 0.06154 0.06462 Eigenvalues --- 0.08226 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15475 0.16199 Eigenvalues --- 0.16906 0.18885 0.22999 0.23904 0.25515 Eigenvalues --- 0.26020 0.27560 0.28224 0.29802 0.30385 Eigenvalues --- 0.30980 0.32066 0.33285 0.33980 0.35164 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40704 0.40974 0.43196 Eigenvectors required to have negative eigenvalues: R4 R11 D97 D95 D88 1 0.56676 0.56340 -0.17236 0.17085 0.14900 D86 R26 D96 D92 D3 1 -0.14760 -0.13150 -0.11636 0.11463 -0.10634 RFO step: Lambda0=9.953087961D-09 Lambda=-1.05415903D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039874 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R2 2.62038 0.00000 0.00000 -0.00019 -0.00019 2.62019 R3 2.86319 0.00000 0.00000 -0.00010 -0.00010 2.86308 R4 4.37482 -0.00001 0.00000 0.00279 0.00279 4.37761 R5 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R6 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R7 2.62028 0.00001 0.00000 0.00012 0.00012 2.62041 R8 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R9 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R10 2.86311 0.00000 0.00000 0.00013 0.00013 2.86324 R11 4.37650 -0.00001 0.00000 -0.00237 -0.00237 4.37412 R12 2.07026 0.00000 0.00000 0.00005 0.00005 2.07031 R13 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R14 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R15 4.44349 -0.00001 0.00000 -0.00129 -0.00129 4.44220 R16 2.07028 0.00000 0.00000 -0.00001 -0.00001 2.07027 R17 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07658 R18 4.44342 0.00000 0.00000 -0.00102 -0.00102 4.44240 R19 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 R20 2.07617 0.00000 0.00000 0.00000 0.00000 2.07617 R21 2.69199 -0.00004 0.00000 -0.00026 -0.00026 2.69173 R22 2.69193 -0.00004 0.00000 -0.00007 -0.00007 2.69185 R23 2.63214 -0.00001 0.00000 0.00024 0.00024 2.63238 R24 2.63232 -0.00002 0.00000 -0.00031 -0.00031 2.63201 R25 2.03577 0.00000 0.00000 -0.00006 -0.00006 2.03570 R26 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R27 2.03573 0.00000 0.00000 0.00006 0.00006 2.03579 A1 2.08083 0.00000 0.00000 0.00006 0.00006 2.08088 A2 2.01638 0.00000 0.00000 0.00014 0.00014 2.01652 A3 1.73927 0.00000 0.00000 -0.00004 -0.00004 1.73923 A4 2.09859 0.00000 0.00000 0.00036 0.00036 2.09895 A5 1.72754 0.00000 0.00000 -0.00054 -0.00054 1.72699 A6 1.63607 0.00000 0.00000 -0.00067 -0.00067 1.63540 A7 2.06734 0.00000 0.00000 0.00020 0.00020 2.06754 A8 2.09942 0.00000 0.00000 -0.00009 -0.00009 2.09933 A9 2.09055 0.00000 0.00000 -0.00003 -0.00003 2.09052 A10 2.06747 0.00000 0.00000 -0.00018 -0.00018 2.06728 A11 2.09053 0.00000 0.00000 0.00003 0.00003 2.09056 A12 2.09936 0.00000 0.00000 0.00008 0.00008 2.09944 A13 2.08089 0.00000 0.00000 -0.00013 -0.00013 2.08076 A14 2.09877 0.00000 0.00000 -0.00020 -0.00020 2.09858 A15 1.72720 0.00000 0.00000 0.00049 0.00049 1.72770 A16 2.01646 0.00000 0.00000 -0.00011 -0.00011 2.01635 A17 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A18 1.63570 0.00000 0.00000 0.00049 0.00049 1.63618 A19 1.91110 -0.00001 0.00000 -0.00008 -0.00008 1.91103 A20 1.87937 0.00000 0.00000 0.00015 0.00015 1.87952 A21 1.96754 0.00000 0.00000 -0.00004 -0.00004 1.96749 A22 1.84427 0.00000 0.00000 -0.00005 -0.00005 1.84422 A23 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A24 1.90728 0.00000 0.00000 -0.00001 -0.00001 1.90727 A25 2.15579 -0.00001 0.00000 0.00013 0.00013 2.15592 A26 1.96752 0.00000 0.00000 0.00003 0.00003 1.96754 A27 1.91110 -0.00001 0.00000 -0.00006 -0.00006 1.91104 A28 1.87944 0.00000 0.00000 -0.00006 -0.00006 1.87938 A29 1.94890 0.00000 0.00000 0.00000 0.00000 1.94890 A30 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A31 1.84423 0.00000 0.00000 0.00008 0.00008 1.84431 A32 2.15590 -0.00001 0.00000 -0.00023 -0.00023 2.15567 A33 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A34 1.91612 0.00000 0.00000 0.00007 0.00007 1.91620 A35 1.91617 0.00000 0.00000 -0.00006 -0.00006 1.91610 A36 1.91787 0.00000 0.00000 0.00007 0.00007 1.91794 A37 1.91793 0.00000 0.00000 -0.00010 -0.00010 1.91783 A38 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A39 1.05488 0.00001 0.00000 0.00033 0.00033 1.05521 A40 1.82359 0.00000 0.00000 0.00000 0.00000 1.82359 A41 1.82349 0.00000 0.00000 0.00029 0.00029 1.82378 A42 1.86544 0.00000 0.00000 0.00006 0.00006 1.86550 A43 1.86548 0.00000 0.00000 -0.00004 -0.00004 1.86543 A44 1.86560 0.00001 0.00000 -0.00015 -0.00015 1.86545 A45 1.54445 0.00000 0.00000 -0.00088 -0.00088 1.54357 A46 1.86450 0.00000 0.00000 -0.00059 -0.00059 1.86391 A47 1.99444 0.00000 0.00000 0.00028 0.00028 1.99472 A48 1.90224 -0.00001 0.00000 0.00023 0.00023 1.90247 A49 2.21831 0.00000 0.00000 0.00051 0.00051 2.21882 A50 1.86551 0.00001 0.00000 0.00013 0.00013 1.86564 A51 1.86413 0.00000 0.00000 0.00056 0.00056 1.86469 A52 1.54389 0.00000 0.00000 0.00083 0.00083 1.54472 A53 1.90242 -0.00001 0.00000 -0.00032 -0.00032 1.90210 A54 1.99462 0.00000 0.00000 -0.00027 -0.00027 1.99434 A55 2.21859 0.00000 0.00000 -0.00036 -0.00036 2.21823 D1 -2.99647 0.00000 0.00000 0.00046 0.00046 -2.99601 D2 -0.09780 0.00000 0.00000 0.00082 0.00082 -0.09698 D3 0.60134 0.00000 0.00000 -0.00094 -0.00094 0.60040 D4 -2.78318 0.00000 0.00000 -0.00058 -0.00058 -2.78376 D5 -1.13883 0.00000 0.00000 0.00010 0.00010 -1.13874 D6 1.75983 0.00000 0.00000 0.00046 0.00046 1.76029 D7 0.83115 0.00000 0.00000 -0.00002 -0.00002 0.83114 D8 -1.16603 0.00000 0.00000 0.00000 0.00000 -1.16602 D9 3.01203 0.00000 0.00000 -0.00006 -0.00006 3.01197 D10 -2.75060 0.00000 0.00000 0.00131 0.00131 -2.74929 D11 1.53540 0.00000 0.00000 0.00133 0.00133 1.53673 D12 -0.56973 0.00000 0.00000 0.00127 0.00127 -0.56846 D13 -0.95883 0.00000 0.00000 0.00034 0.00034 -0.95850 D14 -2.95601 0.00000 0.00000 0.00036 0.00036 -2.95566 D15 1.22204 0.00000 0.00000 0.00029 0.00029 1.22233 D16 -1.13497 -0.00001 0.00000 -0.00031 -0.00031 -1.13528 D17 0.87122 0.00000 0.00000 -0.00032 -0.00032 0.87090 D18 3.11387 0.00000 0.00000 -0.00022 -0.00022 3.11365 D19 3.02090 0.00000 0.00000 -0.00020 -0.00020 3.02070 D20 -1.25610 0.00000 0.00000 -0.00021 -0.00021 -1.25631 D21 0.98655 0.00000 0.00000 -0.00011 -0.00011 0.98644 D22 0.90173 -0.00001 0.00000 -0.00032 -0.00032 0.90140 D23 2.90791 0.00000 0.00000 -0.00033 -0.00033 2.90758 D24 -1.13262 0.00000 0.00000 -0.00023 -0.00023 -1.13286 D25 -0.00022 0.00000 0.00000 0.00069 0.00069 0.00047 D26 2.89993 0.00000 0.00000 0.00035 0.00035 2.90028 D27 -2.90015 0.00000 0.00000 0.00034 0.00034 -2.89981 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.99618 0.00000 0.00000 0.00043 0.00043 2.99661 D30 -0.60082 0.00000 0.00000 -0.00067 -0.00067 -0.60149 D31 1.13875 0.00000 0.00000 0.00016 0.00016 1.13891 D32 0.09729 0.00000 0.00000 0.00078 0.00078 0.09806 D33 2.78347 0.00000 0.00000 -0.00032 -0.00032 2.78315 D34 -1.76015 0.00000 0.00000 0.00051 0.00051 -1.75964 D35 0.56899 0.00000 0.00000 0.00100 0.00100 0.57000 D36 2.74986 0.00000 0.00000 0.00098 0.00098 2.75084 D37 -1.53616 0.00000 0.00000 0.00100 0.00100 -1.53516 D38 -3.01199 0.00000 0.00000 -0.00006 -0.00006 -3.01205 D39 -0.83112 0.00000 0.00000 -0.00009 -0.00009 -0.83121 D40 1.16604 0.00000 0.00000 -0.00006 -0.00006 1.16598 D41 -1.22219 0.00000 0.00000 0.00017 0.00017 -1.22203 D42 0.95867 0.00000 0.00000 0.00014 0.00014 0.95881 D43 2.95584 0.00000 0.00000 0.00017 0.00017 2.95601 D44 -3.02079 0.00001 0.00000 -0.00010 -0.00010 -3.02089 D45 -0.98646 0.00000 0.00000 -0.00013 -0.00013 -0.98659 D46 1.25621 0.00000 0.00000 -0.00009 -0.00009 1.25612 D47 1.13511 0.00001 0.00000 -0.00011 -0.00011 1.13500 D48 -3.11374 0.00000 0.00000 -0.00014 -0.00014 -3.11389 D49 -0.87107 0.00000 0.00000 -0.00011 -0.00011 -0.87118 D50 -0.90158 0.00001 0.00000 -0.00011 -0.00011 -0.90168 D51 1.13275 0.00000 0.00000 -0.00014 -0.00014 1.13262 D52 -2.90776 0.00000 0.00000 -0.00010 -0.00010 -2.90786 D53 1.77044 0.00000 0.00000 0.00125 0.00125 1.77169 D54 -2.49309 0.00000 0.00000 0.00136 0.00136 -2.49173 D55 -0.42119 0.00000 0.00000 0.00134 0.00134 -0.41985 D56 0.00040 0.00000 0.00000 -0.00123 -0.00123 -0.00083 D57 -2.15971 0.00001 0.00000 -0.00117 -0.00117 -2.16087 D58 2.08954 0.00000 0.00000 -0.00127 -0.00127 2.08827 D59 2.16052 -0.00001 0.00000 -0.00134 -0.00134 2.15918 D60 0.00042 0.00000 0.00000 -0.00128 -0.00128 -0.00086 D61 -2.03352 0.00000 0.00000 -0.00138 -0.00138 -2.03491 D62 -2.08868 0.00000 0.00000 -0.00138 -0.00138 -2.09006 D63 2.03440 0.00000 0.00000 -0.00132 -0.00132 2.03308 D64 0.00047 0.00000 0.00000 -0.00143 -0.00143 -0.00096 D65 0.45510 0.00000 0.00000 -0.00079 -0.00079 0.45430 D66 -1.26663 0.00000 0.00000 -0.00119 -0.00119 -1.26782 D67 -1.77105 0.00000 0.00000 0.00060 0.00060 -1.77045 D68 0.42056 0.00000 0.00000 0.00058 0.00058 0.42115 D69 2.49243 0.00000 0.00000 0.00066 0.00066 2.49308 D70 -0.45482 0.00000 0.00000 -0.00006 -0.00006 -0.45487 D71 1.26708 0.00000 0.00000 -0.00015 -0.00015 1.26692 D72 -2.59497 0.00000 0.00000 0.00031 0.00031 -2.59466 D73 2.59489 0.00000 0.00000 -0.00008 -0.00008 2.59481 D74 1.57606 0.00001 0.00000 0.00018 0.00018 1.57624 D75 0.48274 0.00000 0.00000 -0.00022 -0.00022 0.48252 D76 -0.48273 0.00000 0.00000 0.00017 0.00017 -0.48256 D77 -1.57605 -0.00001 0.00000 -0.00023 -0.00023 -1.57628 D78 2.24016 0.00000 0.00000 0.00044 0.00044 2.24060 D79 -1.92800 0.00000 0.00000 0.00053 0.00053 -1.92747 D80 0.15763 0.00000 0.00000 0.00046 0.00046 0.15809 D81 -2.24027 0.00000 0.00000 -0.00009 -0.00009 -2.24037 D82 1.92782 0.00000 0.00000 0.00001 0.00001 1.92784 D83 -0.15777 0.00000 0.00000 -0.00003 -0.00003 -0.15780 D84 1.91046 0.00000 0.00000 -0.00015 -0.00015 1.91030 D85 -0.09831 0.00000 0.00000 -0.00072 -0.00072 -0.09903 D86 -2.69562 0.00001 0.00000 0.00076 0.00076 -2.69486 D87 -1.91048 0.00000 0.00000 0.00023 0.00023 -1.91024 D88 2.69498 0.00000 0.00000 0.00122 0.00122 2.69621 D89 0.09868 0.00000 0.00000 -0.00042 -0.00042 0.09827 D90 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00003 D91 2.00964 0.00001 0.00000 0.00034 0.00034 2.00998 D92 -1.76537 0.00000 0.00000 -0.00134 -0.00134 -1.76672 D93 -2.00990 0.00000 0.00000 0.00043 0.00043 -2.00947 D94 -0.00023 0.00000 0.00000 0.00071 0.00071 0.00048 D95 2.50794 -0.00001 0.00000 -0.00098 -0.00098 2.50696 D96 1.76624 0.00000 0.00000 -0.00137 -0.00137 1.76487 D97 -2.50728 0.00000 0.00000 -0.00109 -0.00109 -2.50837 D98 0.00089 -0.00001 0.00000 -0.00278 -0.00278 -0.00188 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001645 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-4.773137D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5151 -DE/DX = 0.0 ! ! R4 R(1,20) 2.3151 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4078 -DE/DX = 0.0 ! ! R6 R(3,13) 1.0883 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3866 -DE/DX = 0.0 ! ! R8 R(4,14) 1.0883 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0891 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5151 -DE/DX = 0.0 ! ! R11 R(5,22) 2.3159 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0955 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5582 -DE/DX = 0.0 ! ! R15 R(8,17) 2.3514 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0955 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0989 -DE/DX = 0.0 ! ! R18 R(11,17) 2.3514 -DE/DX = 0.0 ! ! R19 R(15,16) 1.098 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0987 -DE/DX = 0.0 ! ! R21 R(15,18) 1.4245 -DE/DX = 0.0 ! ! R22 R(15,19) 1.4245 -DE/DX = 0.0 ! ! R23 R(18,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,20) 1.393 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0773 -DE/DX = 0.0 ! ! R26 R(20,22) 1.3892 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0773 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.2226 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.5298 -DE/DX = 0.0 ! ! A3 A(2,1,20) 99.6528 -DE/DX = 0.0 ! ! A4 A(3,1,7) 120.2406 -DE/DX = 0.0 ! ! A5 A(3,1,20) 98.9806 -DE/DX = 0.0 ! ! A6 A(7,1,20) 93.7401 -DE/DX = 0.0 ! ! A7 A(1,3,4) 118.4499 -DE/DX = 0.0 ! ! A8 A(1,3,13) 120.2876 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.7797 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.457 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.7786 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.2844 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.226 -DE/DX = 0.0 ! ! A14 A(4,5,10) 120.2509 -DE/DX = 0.0 ! ! A15 A(4,5,22) 98.9615 -DE/DX = 0.0 ! ! A16 A(6,5,10) 115.5344 -DE/DX = 0.0 ! ! A17 A(6,5,22) 99.6522 -DE/DX = 0.0 ! ! A18 A(10,5,22) 93.7185 -DE/DX = 0.0 ! ! A19 A(1,7,8) 109.4982 -DE/DX = 0.0 ! ! A20 A(1,7,9) 107.6801 -DE/DX = 0.0 ! ! A21 A(1,7,10) 112.7316 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.669 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.663 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.2791 -DE/DX = 0.0 ! ! A25 A(7,8,17) 123.5176 -DE/DX = 0.0 ! ! A26 A(5,10,7) 112.7303 -DE/DX = 0.0 ! ! A27 A(5,10,11) 109.4979 -DE/DX = 0.0 ! ! A28 A(5,10,12) 107.6841 -DE/DX = 0.0 ! ! A29 A(7,10,11) 111.6638 -DE/DX = 0.0 ! ! A30 A(7,10,12) 109.2785 -DE/DX = 0.0 ! ! A31 A(11,10,12) 105.6666 -DE/DX = 0.0 ! ! A32 A(10,11,17) 123.524 -DE/DX = 0.0 ! ! A33 A(16,15,17) 110.0596 -DE/DX = 0.0 ! ! A34 A(16,15,18) 109.7859 -DE/DX = 0.0 ! ! A35 A(16,15,19) 109.7884 -DE/DX = 0.0 ! ! A36 A(17,15,18) 109.886 -DE/DX = 0.0 ! ! A37 A(17,15,19) 109.8892 -DE/DX = 0.0 ! ! A38 A(18,15,19) 107.3902 -DE/DX = 0.0 ! ! A39 A(8,17,11) 60.4402 -DE/DX = 0.0 ! ! A40 A(8,17,15) 104.4841 -DE/DX = 0.0 ! ! A41 A(11,17,15) 104.4783 -DE/DX = 0.0 ! ! A42 A(15,18,22) 106.8821 -DE/DX = 0.0 ! ! A43 A(15,19,20) 106.884 -DE/DX = 0.0 ! ! A44 A(1,20,19) 106.8908 -DE/DX = 0.0 ! ! A45 A(1,20,21) 88.4903 -DE/DX = 0.0 ! ! A46 A(1,20,22) 106.8279 -DE/DX = 0.0 ! ! A47 A(19,20,21) 114.2728 -DE/DX = 0.0 ! ! A48 A(19,20,22) 108.9902 -DE/DX = 0.0 ! ! A49 A(21,20,22) 127.0998 -DE/DX = 0.0 ! ! A50 A(5,22,18) 106.8859 -DE/DX = 0.0 ! ! A51 A(5,22,20) 106.8065 -DE/DX = 0.0 ! ! A52 A(5,22,23) 88.4587 -DE/DX = 0.0 ! ! A53 A(18,22,20) 109.0004 -DE/DX = 0.0 ! ! A54 A(18,22,23) 114.283 -DE/DX = 0.0 ! ! A55 A(20,22,23) 127.1159 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -171.685 -DE/DX = 0.0 ! ! D2 D(2,1,3,13) -5.6038 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 34.4544 -DE/DX = 0.0 ! ! D4 D(7,1,3,13) -159.4644 -DE/DX = 0.0 ! ! D5 D(20,1,3,4) -65.2504 -DE/DX = 0.0 ! ! D6 D(20,1,3,13) 100.8308 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 47.6216 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -66.8084 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) 172.5765 -DE/DX = 0.0 ! ! D10 D(3,1,7,8) -157.598 -DE/DX = 0.0 ! ! D11 D(3,1,7,9) 87.972 -DE/DX = 0.0 ! ! D12 D(3,1,7,10) -32.6431 -DE/DX = 0.0 ! ! D13 D(20,1,7,8) -54.937 -DE/DX = 0.0 ! ! D14 D(20,1,7,9) -169.367 -DE/DX = 0.0 ! ! D15 D(20,1,7,10) 70.0178 -DE/DX = 0.0 ! ! D16 D(2,1,20,19) -65.0287 -DE/DX = 0.0 ! ! D17 D(2,1,20,21) 49.9171 -DE/DX = 0.0 ! ! D18 D(2,1,20,22) 178.4116 -DE/DX = 0.0 ! ! D19 D(3,1,20,19) 173.0846 -DE/DX = 0.0 ! ! D20 D(3,1,20,21) -71.9695 -DE/DX = 0.0 ! ! D21 D(3,1,20,22) 56.525 -DE/DX = 0.0 ! ! D22 D(7,1,20,19) 51.665 -DE/DX = 0.0 ! ! D23 D(7,1,20,21) 166.6109 -DE/DX = 0.0 ! ! D24 D(7,1,20,22) -64.8946 -DE/DX = 0.0 ! ! D25 D(1,3,4,5) -0.0128 -DE/DX = 0.0 ! ! D26 D(1,3,4,14) 166.1537 -DE/DX = 0.0 ! ! D27 D(13,3,4,5) -166.1665 -DE/DX = 0.0 ! ! D28 D(13,3,4,14) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 171.6683 -DE/DX = 0.0 ! ! D30 D(3,4,5,10) -34.4246 -DE/DX = 0.0 ! ! D31 D(3,4,5,22) 65.2454 -DE/DX = 0.0 ! ! D32 D(14,4,5,6) 5.574 -DE/DX = 0.0 ! ! D33 D(14,4,5,10) 159.4811 -DE/DX = 0.0 ! ! D34 D(14,4,5,22) -100.8489 -DE/DX = 0.0 ! ! D35 D(4,5,10,7) 32.6008 -DE/DX = 0.0 ! ! D36 D(4,5,10,11) 157.5554 -DE/DX = 0.0 ! ! D37 D(4,5,10,12) -88.0155 -DE/DX = 0.0 ! ! D38 D(6,5,10,7) -172.5745 -DE/DX = 0.0 ! ! D39 D(6,5,10,11) -47.6199 -DE/DX = 0.0 ! ! D40 D(6,5,10,12) 66.8093 -DE/DX = 0.0 ! ! D41 D(22,5,10,7) -70.0266 -DE/DX = 0.0 ! ! D42 D(22,5,10,11) 54.928 -DE/DX = 0.0 ! ! D43 D(22,5,10,12) 169.3571 -DE/DX = 0.0 ! ! D44 D(4,5,22,18) -173.0785 -DE/DX = 0.0 ! ! D45 D(4,5,22,20) -56.52 -DE/DX = 0.0 ! ! D46 D(4,5,22,23) 71.9756 -DE/DX = 0.0 ! ! D47 D(6,5,22,18) 65.0371 -DE/DX = 0.0 ! ! D48 D(6,5,22,20) -178.4044 -DE/DX = 0.0 ! ! D49 D(6,5,22,23) -49.9088 -DE/DX = 0.0 ! ! D50 D(10,5,22,18) -51.6565 -DE/DX = 0.0 ! ! D51 D(10,5,22,20) 64.9021 -DE/DX = 0.0 ! ! D52 D(10,5,22,23) -166.6023 -DE/DX = 0.0 ! ! D53 D(1,7,8,17) 101.439 -DE/DX = 0.0 ! ! D54 D(9,7,8,17) -142.8435 -DE/DX = 0.0 ! ! D55 D(10,7,8,17) -24.1326 -DE/DX = 0.0 ! ! D56 D(1,7,10,5) 0.0229 -DE/DX = 0.0 ! ! D57 D(1,7,10,11) -123.742 -DE/DX = 0.0 ! ! D58 D(1,7,10,12) 119.722 -DE/DX = 0.0 ! ! D59 D(8,7,10,5) 123.7888 -DE/DX = 0.0 ! ! D60 D(8,7,10,11) 0.0239 -DE/DX = 0.0 ! ! D61 D(8,7,10,12) -116.5122 -DE/DX = 0.0 ! ! D62 D(9,7,10,5) -119.6724 -DE/DX = 0.0 ! ! D63 D(9,7,10,11) 116.5627 -DE/DX = 0.0 ! ! D64 D(9,7,10,12) 0.0267 -DE/DX = 0.0 ! ! D65 D(7,8,17,11) 26.0751 -DE/DX = 0.0 ! ! D66 D(7,8,17,15) -72.5723 -DE/DX = 0.0 ! ! D67 D(5,10,11,17) -101.4737 -DE/DX = 0.0 ! ! D68 D(7,10,11,17) 24.0964 -DE/DX = 0.0 ! ! D69 D(12,10,11,17) 142.8056 -DE/DX = 0.0 ! ! D70 D(10,11,17,8) -26.059 -DE/DX = 0.0 ! ! D71 D(10,11,17,15) 72.5981 -DE/DX = 0.0 ! ! D72 D(16,15,17,8) -148.6809 -DE/DX = 0.0 ! ! D73 D(16,15,17,11) 148.6762 -DE/DX = 0.0 ! ! D74 D(18,15,17,8) 90.3017 -DE/DX = 0.0 ! ! D75 D(18,15,17,11) 27.6588 -DE/DX = 0.0 ! ! D76 D(19,15,17,8) -27.6582 -DE/DX = 0.0 ! ! D77 D(19,15,17,11) -90.3011 -DE/DX = 0.0 ! ! D78 D(16,15,18,22) 128.3517 -DE/DX = 0.0 ! ! D79 D(17,15,18,22) -110.4664 -DE/DX = 0.0 ! ! D80 D(19,15,18,22) 9.0315 -DE/DX = 0.0 ! ! D81 D(16,15,19,20) -128.3582 -DE/DX = 0.0 ! ! D82 D(17,15,19,20) 110.4562 -DE/DX = 0.0 ! ! D83 D(18,15,19,20) -9.0396 -DE/DX = 0.0 ! ! D84 D(15,18,22,5) 109.461 -DE/DX = 0.0 ! ! D85 D(15,18,22,20) -5.633 -DE/DX = 0.0 ! ! D86 D(15,18,22,23) -154.4477 -DE/DX = 0.0 ! ! D87 D(15,19,20,1) -109.4623 -DE/DX = 0.0 ! ! D88 D(15,19,20,21) 154.4111 -DE/DX = 0.0 ! ! D89 D(15,19,20,22) 5.6542 -DE/DX = 0.0 ! ! D90 D(1,20,22,5) -0.0014 -DE/DX = 0.0 ! ! D91 D(1,20,22,18) 115.1439 -DE/DX = 0.0 ! ! D92 D(1,20,22,23) -101.1484 -DE/DX = 0.0 ! ! D93 D(19,20,22,5) -115.1585 -DE/DX = 0.0 ! ! D94 D(19,20,22,18) -0.0132 -DE/DX = 0.0 ! ! D95 D(19,20,22,23) 143.6944 -DE/DX = 0.0 ! ! D96 D(21,20,22,5) 101.1983 -DE/DX = 0.0 ! ! D97 D(21,20,22,18) -143.6564 -DE/DX = 0.0 ! ! D98 D(21,20,22,23) 0.0512 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.456333 -0.458580 0.015368 2 1 0 -3.353994 -1.538740 -0.078737 3 6 0 -4.398861 0.202044 -0.757942 4 6 0 -4.399005 1.609800 -0.757697 5 6 0 -3.456883 2.270473 0.015969 6 1 0 -3.354612 3.350650 -0.077978 7 6 0 -3.010064 0.126701 1.339724 8 1 0 -2.027252 -0.277741 1.605623 9 1 0 -3.699823 -0.236239 2.114360 10 6 0 -3.010080 1.684860 1.339953 11 1 0 -2.027161 2.089261 1.605563 12 1 0 -3.699493 2.047551 2.115024 13 1 0 -4.964366 -0.338403 -1.514586 14 1 0 -4.964628 2.150379 -1.514166 15 6 0 0.151300 0.905787 0.233934 16 1 0 1.227930 0.905810 0.018357 17 1 0 -0.015582 0.905710 1.319845 18 8 0 -0.457389 2.053868 -0.349773 19 8 0 -0.457435 -0.242113 -0.350008 20 6 0 -1.540868 0.211363 -1.098927 21 1 0 -1.820569 -0.438388 -1.911410 22 6 0 -1.540651 1.600580 -1.098879 23 1 0 -1.820810 2.250703 -1.910877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089071 0.000000 3 C 1.386647 2.140886 0.000000 4 C 2.400928 3.386198 1.407756 0.000000 5 C 2.729053 3.811779 2.400971 1.386594 0.000000 6 H 3.811731 4.889390 3.386226 2.140872 1.089067 7 C 1.515133 2.214501 2.516870 2.920259 2.558854 8 H 2.145667 2.487455 3.382479 3.843606 3.326296 9 H 2.124733 2.574060 2.988455 3.485029 3.278090 10 C 2.558906 3.538722 2.920380 2.516919 1.515094 11 H 3.326071 4.214231 3.843528 3.382384 2.145635 12 H 3.278472 4.218227 3.485534 2.988891 2.124755 13 H 2.151596 2.468961 1.088296 2.165181 3.379547 14 H 3.379511 4.273663 2.165173 1.088301 2.151518 15 C 3.863195 4.284922 4.709887 4.710015 3.863789 16 H 4.878923 5.194158 5.723522 5.723658 4.879527 17 H 3.924501 4.367649 4.901579 4.901665 3.924949 18 O 3.929298 4.622836 4.373906 3.987472 3.029464 19 O 3.028819 3.185103 3.987296 4.373987 3.929849 20 C 2.315055 2.718652 2.878277 3.200158 3.025565 21 H 2.527569 2.630752 2.896244 3.489191 3.705434 22 C 3.025148 3.766195 3.200235 2.878658 2.315942 23 H 3.704803 4.479650 3.488927 2.896147 2.527818 6 7 8 9 10 6 H 0.000000 7 C 3.538706 0.000000 8 H 4.214454 1.095535 0.000000 9 H 4.217972 1.098888 1.748723 0.000000 10 C 2.214517 1.558159 2.210958 2.183134 0.000000 11 H 2.487476 2.210975 2.367003 2.909403 1.095545 12 H 2.574154 2.183132 2.909100 2.283790 1.098895 13 H 4.273671 3.490373 4.285560 3.844314 4.007645 14 H 2.468894 4.007528 4.925143 4.523481 3.490410 15 C 4.285565 3.438599 2.833436 4.435242 3.438685 16 H 5.194826 4.507063 3.810042 5.475423 4.507135 17 H 4.368153 3.094215 2.351391 3.938138 3.094268 18 O 3.185816 3.617253 3.424098 4.672251 3.083435 19 O 4.623374 3.083364 2.508005 4.072619 3.617345 20 C 3.766581 2.848284 2.791126 3.897005 3.205919 21 H 4.480131 3.507720 3.526762 4.447391 4.061339 22 C 2.719456 3.205975 3.328544 4.284954 2.848547 23 H 2.630961 4.061048 4.336061 5.090983 3.507483 11 12 13 14 15 11 H 0.000000 12 H 1.748709 0.000000 13 H 4.925043 4.524019 0.000000 14 H 4.285459 3.844758 2.488782 0.000000 15 C 2.833314 4.435170 5.547555 5.547755 0.000000 16 H 3.809908 5.475316 6.499424 6.499643 1.098001 17 H 2.351356 3.937932 5.837146 5.837283 1.098660 18 O 2.507743 4.072653 5.233793 4.656214 1.424538 19 O 3.423974 4.672246 4.655958 5.233935 1.424506 20 C 3.328250 4.284943 3.492184 3.956556 2.263223 21 H 4.335988 5.091406 3.170319 4.092019 3.208983 22 C 2.790968 3.897377 3.956550 3.492615 2.263145 23 H 3.526187 4.447314 4.091755 3.170337 3.209086 16 17 18 19 20 16 H 0.000000 17 H 1.800054 0.000000 18 O 2.072162 2.073906 0.000000 19 O 2.072167 2.073919 2.295981 0.000000 20 C 3.065424 2.942631 2.264947 1.392964 0.000000 21 H 3.850223 3.937713 3.241652 2.081979 1.077282 22 C 3.065284 2.942602 1.392870 2.264880 1.389217 23 H 3.850389 3.937692 2.081996 3.241795 2.212812 21 22 23 21 H 0.000000 22 C 2.212680 0.000000 23 H 2.689091 1.077260 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 1.193621 1.364509 0.078505 2 1 0 1.088083 2.444703 -0.011583 3 6 0 2.109453 0.704315 -0.726595 4 6 0 2.109697 -0.703442 -0.727003 5 6 0 1.194369 -1.364544 0.077832 6 1 0 1.089044 -2.444686 -0.013092 7 6 0 0.792512 0.778586 1.416950 8 1 0 -0.180754 1.182828 1.716178 9 1 0 1.508095 1.141228 2.167941 10 6 0 0.792637 -0.779572 1.416462 11 1 0 -0.180693 -1.184174 1.715032 12 1 0 1.507935 -1.142563 2.167566 13 1 0 2.648965 1.245153 -1.501714 14 1 0 2.649403 -1.243629 -1.502447 15 6 0 -2.404448 -0.000248 0.418536 16 1 0 -3.487763 -0.000259 0.239556 17 1 0 -2.200873 -0.000654 1.498170 18 8 0 -1.815808 -1.148013 -0.185985 19 8 0 -1.815919 1.147967 -0.185165 20 6 0 -0.758450 0.694922 -0.970567 21 1 0 -0.506477 1.345066 -1.791760 22 6 0 -0.758575 -0.694295 -0.971150 23 1 0 -0.506043 -1.344024 -1.792472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100564 1.0126955 0.9486293 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23612 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47795 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25129 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43860 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63997 1.66108 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01935 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30953 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10568 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00023 2 2S 0.00004 -0.00014 0.00012 -0.00041 -0.00085 3 2PX -0.00002 -0.00002 -0.00003 0.00010 0.00008 4 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 5 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 6 3S -0.00047 0.00105 -0.00079 0.00147 0.00369 7 3PX 0.00009 0.00009 0.00019 -0.00090 -0.00076 8 3PY 0.00025 -0.00042 0.00067 -0.00036 -0.00137 9 3PZ -0.00017 -0.00017 -0.00037 0.00000 -0.00002 10 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 11 4YY 0.00000 -0.00002 0.00004 -0.00020 -0.00028 12 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 13 4XY -0.00001 -0.00002 -0.00002 0.00007 0.00010 14 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 15 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 16 2 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 17 2S -0.00006 0.00008 -0.00025 -0.00007 0.00001 18 3 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 19 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 20 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 21 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 22 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 23 3S 0.00046 -0.00108 0.00019 0.00041 -0.00110 24 3PX -0.00020 0.00042 -0.00024 0.00002 0.00054 25 3PY -0.00025 0.00008 -0.00025 0.00017 0.00035 26 3PZ 0.00017 -0.00023 0.00019 -0.00006 -0.00056 27 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 28 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 29 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 30 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 31 4XZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 32 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 33 4 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 34 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 35 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 36 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 37 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 38 3S -0.00112 0.00033 0.00019 0.00040 0.00110 39 3PX 0.00044 -0.00015 -0.00024 0.00002 -0.00054 40 3PY -0.00011 0.00024 0.00025 -0.00017 0.00035 41 3PZ -0.00025 0.00014 0.00019 -0.00007 0.00056 42 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 43 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 44 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 45 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 46 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 47 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 48 5 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 49 2S -0.00015 0.00003 0.00012 -0.00041 0.00085 50 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 51 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 52 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 53 3S 0.00110 -0.00034 -0.00079 0.00149 -0.00368 54 3PX 0.00008 0.00010 0.00019 -0.00090 0.00075 55 3PY 0.00045 -0.00020 -0.00067 0.00037 -0.00137 56 3PZ -0.00014 -0.00019 -0.00037 0.00000 0.00002 57 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 58 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 59 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 60 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 61 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 62 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 63 6 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 64 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 65 7 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 66 2S -0.00005 -0.00002 -0.00005 -0.00012 -0.00029 67 2PX 0.00002 -0.00002 0.00006 0.00013 0.00015 68 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 69 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 70 3S 0.00050 0.00000 0.00051 -0.00023 0.00028 71 3PX -0.00005 -0.00011 -0.00002 -0.00053 -0.00141 72 3PY -0.00008 0.00018 0.00001 -0.00018 -0.00084 73 3PZ -0.00028 0.00036 -0.00041 -0.00026 -0.00056 74 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 75 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 76 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 77 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 78 4XZ -0.00001 0.00003 -0.00003 -0.00001 -0.00003 79 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 80 8 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 81 2S 0.00002 -0.00045 0.00010 -0.00027 -0.00023 82 9 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 83 2S 0.00007 -0.00010 0.00012 0.00049 0.00083 84 10 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 85 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 86 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 87 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 88 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 89 3S -0.00005 0.00049 0.00051 -0.00023 -0.00029 90 3PX -0.00011 -0.00006 -0.00001 -0.00055 0.00141 91 3PY -0.00019 0.00006 -0.00001 0.00019 -0.00084 92 3PZ 0.00039 -0.00024 -0.00041 -0.00027 0.00056 93 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 94 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 95 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 96 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 97 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 98 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 99 11 H 1S 0.00009 -0.00003 -0.00007 -0.00005 0.00018 100 2S -0.00044 -0.00004 0.00010 -0.00027 0.00023 101 12 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 102 2S -0.00011 0.00005 0.00012 0.00049 -0.00082 103 13 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 104 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 105 14 H 1S 0.00001 0.00001 0.00003 0.00001 0.00002 106 2S -0.00007 0.00007 0.00012 -0.00020 0.00028 107 15 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 108 2S 0.00023 0.00026 0.04864 -0.00058 0.00000 109 2PX 0.00011 0.00012 0.00077 0.00008 0.00000 110 2PY -0.00032 0.00028 0.00000 0.00000 -0.00008 111 2PZ -0.00014 -0.00015 -0.00066 -0.00010 0.00000 112 3S -0.00190 -0.00214 -0.01350 0.00274 0.00001 113 3PX -0.00028 -0.00032 -0.00060 0.00136 0.00001 114 3PY 0.00085 -0.00076 0.00000 0.00000 -0.00025 115 3PZ 0.00039 0.00043 -0.00001 -0.00099 0.00000 116 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 117 4YY 0.00026 0.00029 -0.00875 0.00003 0.00000 118 4ZZ 0.00007 0.00008 -0.00878 0.00002 0.00000 119 4XY -0.00010 0.00009 0.00000 0.00000 0.00002 120 4XZ -0.00006 -0.00007 -0.00006 -0.00025 0.00000 121 4YZ 0.00012 -0.00011 0.00000 0.00000 -0.00003 122 16 H 1S 0.00012 0.00013 -0.00018 -0.00007 0.00000 123 2S 0.00009 0.00010 0.00240 0.00015 0.00000 124 17 H 1S 0.00008 0.00008 -0.00007 -0.00013 0.00000 125 2S 0.00011 0.00012 0.00276 -0.00005 0.00000 126 18 O 1S 0.99095 0.05904 -0.00007 -0.00003 0.00014 127 2S 0.02568 0.00160 0.00001 0.00009 0.00035 128 2PX 0.00026 0.00001 0.00009 -0.00008 0.00006 129 2PY 0.00088 0.00003 0.00000 0.00004 0.00003 130 2PZ -0.00010 0.00001 -0.00006 0.00006 -0.00002 131 3S 0.01318 0.00059 0.00114 0.00002 -0.00351 132 3PX 0.00036 -0.00009 -0.00053 0.00028 -0.00045 133 3PY 0.00037 0.00012 -0.00039 -0.00072 -0.00032 134 3PZ -0.00015 -0.00001 0.00039 -0.00014 -0.00008 135 4XX -0.00821 -0.00047 -0.00010 -0.00015 0.00038 136 4YY -0.00829 -0.00053 -0.00050 -0.00004 0.00038 137 4ZZ -0.00821 -0.00047 -0.00002 -0.00008 0.00034 138 4XY 0.00001 -0.00001 0.00016 -0.00009 0.00017 139 4XZ 0.00004 0.00002 0.00020 0.00032 -0.00037 140 4YZ -0.00002 0.00000 -0.00020 0.00004 -0.00013 141 19 O 1S -0.05903 0.99095 -0.00007 -0.00003 -0.00014 142 2S -0.00147 0.02569 0.00001 0.00009 -0.00035 143 2PX -0.00002 0.00026 0.00009 -0.00008 -0.00006 144 2PY 0.00007 -0.00088 0.00000 -0.00004 0.00003 145 2PZ 0.00002 -0.00010 -0.00006 0.00006 0.00002 146 3S -0.00098 0.01316 0.00114 -0.00001 0.00352 147 3PX -0.00013 0.00035 -0.00053 0.00028 0.00045 148 3PY -0.00007 -0.00038 0.00039 0.00072 -0.00031 149 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00008 150 4XX 0.00051 -0.00820 -0.00010 -0.00015 -0.00038 151 4YY 0.00045 -0.00829 -0.00050 -0.00004 -0.00038 152 4ZZ 0.00051 -0.00821 -0.00002 -0.00008 -0.00034 153 4XY 0.00001 -0.00001 -0.00016 0.00009 0.00017 154 4XZ 0.00002 0.00004 0.00020 0.00032 0.00038 155 4YZ 0.00000 0.00002 0.00020 -0.00004 -0.00013 156 20 C 1S -0.00001 0.00001 -0.00012 0.69934 0.70505 157 2S 0.00004 0.00031 -0.00038 0.03446 0.03574 158 2PX 0.00006 -0.00026 -0.00006 -0.00041 -0.00036 159 2PY 0.00001 0.00015 0.00014 0.00024 -0.00010 160 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 161 3S 0.00041 -0.00222 0.00089 -0.00709 -0.01902 162 3PX -0.00045 0.00101 -0.00066 -0.00005 0.00024 163 3PY -0.00002 -0.00064 -0.00057 -0.00049 0.00480 164 3PZ 0.00048 -0.00084 0.00080 -0.00079 -0.00265 165 4XX -0.00004 0.00012 0.00007 -0.00637 -0.00614 166 4YY -0.00011 0.00010 -0.00003 -0.00642 -0.00592 167 4ZZ -0.00004 0.00005 -0.00003 -0.00632 -0.00607 168 4XY -0.00002 -0.00008 0.00004 -0.00009 0.00002 169 4XZ 0.00002 -0.00007 -0.00018 -0.00019 -0.00019 170 4YZ 0.00002 0.00007 0.00000 -0.00007 -0.00001 171 21 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 172 2S 0.00011 0.00004 0.00039 0.00139 0.00071 173 22 C 1S 0.00001 -0.00001 -0.00012 0.70471 -0.69968 174 2S 0.00030 0.00008 -0.00038 0.03474 -0.03547 175 2PX -0.00026 0.00003 -0.00006 -0.00041 0.00036 176 2PY -0.00015 -0.00003 -0.00014 -0.00024 -0.00010 177 2PZ 0.00021 -0.00002 0.00002 0.00061 -0.00066 178 3S -0.00225 0.00014 0.00089 -0.00723 0.01896 179 3PX 0.00106 -0.00033 -0.00066 -0.00005 -0.00024 180 3PY 0.00064 0.00009 0.00057 0.00046 0.00480 181 3PZ -0.00089 0.00037 0.00081 -0.00081 0.00264 182 4XX 0.00012 -0.00003 0.00007 -0.00641 0.00609 183 4YY 0.00011 -0.00010 -0.00003 -0.00647 0.00587 184 4ZZ 0.00006 -0.00003 -0.00003 -0.00637 0.00602 185 4XY 0.00008 0.00003 -0.00004 0.00009 0.00002 186 4XZ -0.00007 0.00001 -0.00018 -0.00019 0.00019 187 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 188 23 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 189 2S 0.00003 0.00012 0.00039 0.00140 -0.00070 6 7 8 9 10 O O O O O Eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 1 1 C 1S 0.88300 0.45397 -0.01390 -0.01385 -0.01217 2 2S 0.04548 0.02232 -0.00083 -0.00073 -0.00082 3 2PX -0.00033 -0.00001 0.00001 -0.00004 -0.00019 4 2PY -0.00053 0.00005 0.00005 -0.00002 0.00009 5 2PZ 0.00004 -0.00002 -0.00012 0.00008 0.00010 6 3S -0.02486 -0.00520 0.00284 0.00392 0.00244 7 3PX -0.00030 0.00030 -0.00061 -0.00047 0.00091 8 3PY 0.00668 -0.00097 -0.00038 -0.00097 -0.00058 9 3PZ -0.00040 0.00008 0.00167 0.00178 -0.00082 10 4XX -0.00763 -0.00428 -0.00001 0.00007 -0.00002 11 4YY -0.00747 -0.00412 0.00008 0.00004 0.00009 12 4ZZ -0.00765 -0.00420 -0.00013 -0.00010 0.00000 13 4XY -0.00007 -0.00008 -0.00003 -0.00007 0.00003 14 4XZ -0.00009 -0.00014 0.00004 0.00002 0.00008 15 4YZ 0.00004 0.00002 0.00006 0.00003 -0.00001 16 2 H 1S -0.00023 -0.00005 -0.00011 -0.00006 -0.00004 17 2S 0.00075 0.00153 -0.00002 -0.00006 0.00008 18 3 C 1S 0.01488 0.00792 -0.00068 -0.00057 0.69222 19 2S 0.00014 0.00016 -0.00022 -0.00022 0.03437 20 2PX 0.00004 0.00012 0.00005 0.00008 -0.00023 21 2PY -0.00016 -0.00002 0.00007 -0.00004 0.00014 22 2PZ -0.00017 -0.00011 -0.00010 -0.00007 -0.00002 23 3S 0.01122 -0.00018 0.00052 0.00042 -0.00739 24 3PX -0.00419 0.00010 -0.00034 -0.00050 0.00089 25 3PY -0.00089 0.00073 0.00003 0.00006 -0.00072 26 3PZ 0.00443 -0.00027 0.00032 0.00030 -0.00039 27 4XX -0.00028 -0.00015 -0.00007 -0.00004 -0.00663 28 4YY -0.00035 -0.00011 -0.00002 -0.00003 -0.00668 29 4ZZ -0.00032 -0.00018 -0.00004 -0.00003 -0.00656 30 4XY 0.00013 0.00009 -0.00007 -0.00002 0.00000 31 4XZ 0.00004 0.00002 -0.00005 -0.00004 -0.00011 32 4YZ -0.00011 -0.00006 0.00000 -0.00005 -0.00001 33 4 C 1S -0.00751 0.01513 -0.00068 0.00056 0.71124 34 2S -0.00002 0.00021 -0.00022 0.00022 0.03533 35 2PX 0.00004 0.00012 0.00005 -0.00008 -0.00024 36 2PY -0.00012 0.00011 -0.00007 -0.00004 -0.00013 37 2PZ 0.00007 -0.00019 -0.00011 0.00007 -0.00002 38 3S -0.00923 0.00638 0.00052 -0.00042 -0.00785 39 3PX 0.00346 -0.00235 -0.00034 0.00050 0.00095 40 3PY -0.00115 -0.00008 -0.00003 0.00006 0.00063 41 3PZ -0.00377 0.00236 0.00033 -0.00030 -0.00044 42 4XX 0.00014 -0.00029 -0.00007 0.00004 -0.00680 43 4YY 0.00022 -0.00030 -0.00002 0.00003 -0.00685 44 4ZZ 0.00016 -0.00033 -0.00004 0.00003 -0.00673 45 4XY 0.00006 -0.00015 0.00007 -0.00002 0.00001 46 4XZ -0.00003 0.00004 -0.00005 0.00004 -0.00011 47 4YZ -0.00006 0.00011 0.00000 -0.00005 0.00001 48 5 C 1S -0.45436 0.88280 -0.01405 0.01378 -0.01252 49 2S -0.02402 0.04461 -0.00083 0.00072 -0.00084 50 2PX 0.00026 -0.00020 0.00001 0.00004 -0.00019 51 2PY -0.00046 0.00027 -0.00005 -0.00002 -0.00009 52 2PZ -0.00005 0.00001 -0.00012 -0.00008 0.00010 53 3S 0.01720 -0.01868 0.00287 -0.00390 0.00257 54 3PX 0.00042 0.00007 -0.00061 0.00047 0.00094 55 3PY 0.00600 -0.00310 0.00039 -0.00097 0.00063 56 3PZ 0.00037 -0.00017 0.00168 -0.00177 -0.00084 57 4XX 0.00372 -0.00792 -0.00001 -0.00007 -0.00002 58 4YY 0.00368 -0.00770 0.00008 -0.00004 0.00009 59 4ZZ 0.00378 -0.00787 -0.00013 0.00010 0.00000 60 4XY -0.00001 0.00010 0.00003 -0.00006 -0.00003 61 4XZ -0.00001 -0.00016 0.00004 -0.00002 0.00008 62 4YZ 0.00002 -0.00004 -0.00006 0.00003 0.00001 63 6 H 1S 0.00016 -0.00017 -0.00011 0.00006 -0.00004 64 2S 0.00028 0.00168 -0.00002 0.00006 0.00009 65 7 C 1S 0.01721 0.00898 0.69931 0.70489 0.00036 66 2S 0.00048 0.00037 0.03516 0.03616 -0.00014 67 2PX -0.00011 0.00000 -0.00001 -0.00002 -0.00010 68 2PY -0.00007 0.00002 0.00003 -0.00003 0.00004 69 2PZ -0.00020 0.00012 -0.00014 -0.00020 0.00004 70 3S 0.00803 0.00034 -0.01061 -0.01976 0.00035 71 3PX 0.00215 -0.00029 0.00002 0.00000 0.00036 72 3PY -0.00023 0.00050 -0.00122 0.00267 0.00002 73 3PZ -0.00327 -0.00029 0.00085 0.00192 -0.00019 74 4XX -0.00022 -0.00017 -0.00625 -0.00603 -0.00007 75 4YY -0.00028 -0.00017 -0.00661 -0.00600 -0.00005 76 4ZZ -0.00028 -0.00025 -0.00634 -0.00614 0.00000 77 4XY -0.00005 -0.00002 0.00000 0.00000 0.00001 78 4XZ 0.00009 0.00004 0.00003 0.00004 -0.00004 79 4YZ 0.00020 0.00011 0.00006 -0.00005 -0.00002 80 8 H 1S -0.00015 -0.00005 -0.00010 0.00031 0.00001 81 2S 0.00060 -0.00009 0.00219 0.00212 0.00030 82 9 H 1S -0.00041 0.00000 -0.00009 0.00020 -0.00005 83 2S -0.00008 0.00017 0.00177 0.00178 -0.00013 84 10 C 1S -0.00881 0.01737 0.70464 -0.69956 0.00037 85 2S -0.00017 0.00059 0.03543 -0.03589 -0.00015 86 2PX 0.00009 -0.00007 -0.00001 0.00002 -0.00010 87 2PY -0.00007 0.00003 -0.00003 -0.00003 -0.00004 88 2PZ 0.00023 -0.00002 -0.00014 0.00020 0.00004 89 3S -0.00634 0.00495 -0.01076 0.01969 0.00034 90 3PX -0.00191 0.00102 0.00002 0.00000 0.00037 91 3PY -0.00048 -0.00028 0.00119 0.00268 -0.00002 92 3PZ 0.00249 -0.00214 0.00086 -0.00191 -0.00019 93 4XX 0.00008 -0.00027 -0.00630 0.00599 -0.00007 94 4YY 0.00013 -0.00030 -0.00666 0.00595 -0.00005 95 4ZZ 0.00008 -0.00037 -0.00639 0.00609 0.00000 96 4XY -0.00004 0.00004 0.00000 0.00000 -0.00001 97 4XZ -0.00005 0.00008 0.00003 -0.00004 -0.00004 98 4YZ 0.00010 -0.00020 -0.00006 -0.00005 0.00002 99 11 H 1S 0.00009 -0.00013 -0.00010 -0.00031 0.00001 100 2S -0.00054 0.00028 0.00221 -0.00211 0.00031 101 12 H 1S 0.00034 -0.00024 -0.00009 -0.00020 -0.00005 102 2S 0.00017 0.00009 0.00178 -0.00177 -0.00014 103 13 H 1S 0.00004 -0.00009 0.00001 0.00001 -0.00031 104 2S 0.00117 -0.00006 0.00026 0.00024 0.00134 105 14 H 1S -0.00008 -0.00005 0.00001 -0.00001 -0.00031 106 2S -0.00099 0.00063 0.00026 -0.00024 0.00136 107 15 C 1S 0.00001 0.00002 0.00000 0.00000 -0.00001 108 2S 0.00005 0.00017 -0.00003 0.00000 -0.00008 109 2PX 0.00003 0.00010 -0.00002 0.00000 0.00000 110 2PY 0.00011 -0.00004 0.00000 0.00002 0.00000 111 2PZ 0.00002 0.00006 -0.00010 0.00000 0.00003 112 3S -0.00027 -0.00083 0.00104 0.00000 0.00030 113 3PX -0.00020 -0.00062 0.00041 0.00000 0.00000 114 3PY -0.00023 0.00007 0.00000 -0.00026 0.00000 115 3PZ -0.00006 -0.00018 0.00032 0.00000 -0.00006 116 4XX 0.00002 0.00006 -0.00007 0.00000 -0.00002 117 4YY 0.00000 0.00001 0.00003 0.00000 0.00001 118 4ZZ 0.00002 0.00006 -0.00001 0.00000 -0.00004 119 4XY 0.00004 -0.00001 0.00000 -0.00003 0.00000 120 4XZ 0.00001 0.00003 -0.00001 0.00000 0.00000 121 4YZ 0.00004 -0.00001 0.00000 0.00002 0.00000 122 16 H 1S -0.00001 -0.00002 -0.00002 0.00000 -0.00001 123 2S -0.00008 -0.00024 0.00013 0.00000 -0.00005 124 17 H 1S 0.00003 0.00009 -0.00004 0.00000 0.00001 125 2S 0.00010 0.00030 -0.00076 0.00000 -0.00006 126 18 O 1S -0.00009 0.00006 0.00006 -0.00003 -0.00004 127 2S -0.00044 0.00029 0.00028 -0.00016 -0.00020 128 2PX -0.00006 0.00006 0.00001 0.00002 0.00000 129 2PY -0.00002 0.00001 0.00002 0.00003 -0.00001 130 2PZ -0.00003 -0.00002 0.00002 0.00001 0.00003 131 3S 0.00271 -0.00165 -0.00150 0.00145 0.00105 132 3PX 0.00110 -0.00085 -0.00023 0.00052 0.00030 133 3PY 0.00049 -0.00006 -0.00044 0.00020 0.00016 134 3PZ -0.00012 0.00031 -0.00014 -0.00022 -0.00032 135 4XX -0.00011 0.00006 0.00016 0.00001 -0.00008 136 4YY -0.00027 0.00019 0.00011 -0.00007 -0.00012 137 4ZZ -0.00030 0.00023 0.00019 -0.00006 -0.00010 138 4XY 0.00006 -0.00003 -0.00004 0.00004 0.00004 139 4XZ -0.00001 0.00002 0.00000 0.00002 -0.00006 140 4YZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 141 19 O 1S 0.00011 0.00000 0.00006 0.00003 -0.00004 142 2S 0.00052 -0.00002 0.00028 0.00016 -0.00019 143 2PX 0.00008 0.00001 0.00001 -0.00002 0.00000 144 2PY -0.00002 0.00001 -0.00002 0.00003 0.00001 145 2PZ 0.00001 -0.00003 0.00002 0.00000 0.00003 146 3S -0.00316 0.00023 -0.00149 -0.00146 0.00100 147 3PX -0.00139 -0.00006 -0.00023 -0.00053 0.00028 148 3PY 0.00043 -0.00024 0.00044 0.00020 -0.00015 149 3PZ 0.00028 0.00018 -0.00015 0.00022 -0.00031 150 4XX 0.00012 -0.00001 0.00016 -0.00001 -0.00008 151 4YY 0.00033 0.00000 0.00011 0.00007 -0.00011 152 4ZZ 0.00038 0.00002 0.00019 0.00006 -0.00009 153 4XY 0.00006 -0.00001 0.00004 0.00004 -0.00004 154 4XZ 0.00002 0.00001 0.00000 -0.00002 -0.00005 155 4YZ 0.00001 0.00001 0.00001 -0.00004 0.00004 156 20 C 1S -0.00022 -0.00004 0.00002 -0.00002 0.00002 157 2S -0.00139 -0.00016 -0.00013 -0.00039 -0.00005 158 2PX -0.00022 -0.00003 -0.00004 -0.00004 -0.00014 159 2PY -0.00007 0.00007 0.00016 -0.00001 0.00000 160 2PZ -0.00007 -0.00001 -0.00015 -0.00021 -0.00001 161 3S 0.00955 -0.00048 0.00023 0.00368 -0.00013 162 3PX 0.00102 0.00022 -0.00033 -0.00112 0.00078 163 3PY -0.00170 0.00116 -0.00049 -0.00201 -0.00015 164 3PZ 0.00322 -0.00034 0.00080 0.00242 -0.00037 165 4XX -0.00005 -0.00001 -0.00012 -0.00011 -0.00014 166 4YY -0.00029 -0.00008 -0.00008 -0.00005 -0.00006 167 4ZZ -0.00027 -0.00008 -0.00008 -0.00012 -0.00013 168 4XY -0.00003 0.00008 -0.00002 -0.00005 0.00006 169 4XZ 0.00005 0.00005 -0.00005 -0.00009 0.00008 170 4YZ -0.00002 0.00006 0.00006 -0.00004 -0.00006 171 21 H 1S -0.00025 -0.00007 0.00008 0.00014 -0.00011 172 2S 0.00029 -0.00039 0.00057 0.00118 -0.00006 173 22 C 1S 0.00015 -0.00016 0.00002 0.00002 0.00002 174 2S 0.00104 -0.00094 -0.00014 0.00039 -0.00005 175 2PX 0.00016 -0.00015 -0.00004 0.00004 -0.00015 176 2PY -0.00010 -0.00001 -0.00016 -0.00001 0.00001 177 2PZ 0.00005 -0.00005 -0.00016 0.00021 0.00000 178 3S -0.00805 0.00516 0.00026 -0.00367 -0.00015 179 3PX -0.00071 0.00077 -0.00034 0.00111 0.00082 180 3PY -0.00206 0.00005 0.00050 -0.00201 0.00015 181 3PZ -0.00282 0.00160 0.00082 -0.00242 -0.00040 182 4XX 0.00004 -0.00004 -0.00012 0.00011 -0.00014 183 4YY 0.00019 -0.00023 -0.00008 0.00005 -0.00006 184 4ZZ 0.00018 -0.00022 -0.00008 0.00012 -0.00013 185 4XY -0.00007 -0.00005 0.00002 -0.00005 -0.00006 186 4XZ -0.00001 0.00007 -0.00005 0.00009 0.00008 187 4YZ -0.00005 -0.00004 -0.00005 -0.00004 0.00006 188 23 H 1S 0.00017 -0.00020 0.00008 -0.00014 -0.00011 189 2S -0.00046 -0.00015 0.00058 -0.00118 -0.00007 11 12 13 14 15 O O O O O Eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 1 1 C 1S -0.01220 -0.00188 -0.00247 -0.09140 0.01319 2 2S -0.00075 0.00225 0.00018 0.17062 -0.02621 3 2PX -0.00009 -0.00155 -0.00109 0.02434 -0.01435 4 2PY 0.00010 -0.00063 0.00058 -0.04653 0.00801 5 2PZ 0.00002 -0.00023 -0.00071 0.00317 -0.01051 6 3S 0.00449 0.00686 0.02165 0.13188 -0.01324 7 3PX 0.00094 -0.00007 -0.00423 0.00050 -0.00160 8 3PY -0.00162 -0.00220 -0.01160 -0.01393 -0.00134 9 3PZ -0.00062 -0.00034 0.00365 0.00078 -0.00607 10 4XX -0.00009 0.00010 -0.00015 -0.00551 0.00153 11 4YY -0.00006 -0.00028 -0.00082 0.00086 -0.00027 12 4ZZ -0.00002 -0.00022 -0.00068 -0.00068 -0.00068 13 4XY 0.00005 0.00001 0.00005 -0.00343 0.00112 14 4XZ 0.00016 -0.00007 -0.00012 -0.00599 0.00192 15 4YZ -0.00006 0.00001 -0.00009 -0.00074 0.00092 16 2 H 1S 0.00001 0.00044 0.00093 0.03736 -0.00453 17 2S 0.00013 0.00104 0.00364 0.00636 0.00024 18 3 C 1S 0.71153 -0.00034 0.00002 -0.09538 0.01853 19 2S 0.03605 0.00232 0.00271 0.18220 -0.03473 20 2PX -0.00027 -0.00108 -0.00075 -0.03994 0.00116 21 2PY -0.00029 -0.00042 0.00050 -0.03000 0.00678 22 2PZ 0.00005 0.00015 0.00009 0.03307 -0.00783 23 3S -0.01708 -0.00444 -0.02195 0.11186 -0.03009 24 3PX 0.00241 0.00292 0.00854 -0.00063 0.00202 25 3PY 0.00337 0.00016 0.01027 -0.00183 0.00014 26 3PZ -0.00172 -0.00115 -0.00564 -0.00174 -0.00222 27 4XX -0.00655 0.00025 0.00018 -0.00440 0.00179 28 4YY -0.00620 0.00030 0.00009 0.00298 -0.00056 29 4ZZ -0.00646 0.00041 0.00045 -0.00337 0.00066 30 4XY -0.00012 0.00008 -0.00026 -0.00028 0.00023 31 4XZ -0.00014 0.00007 0.00015 -0.00711 0.00167 32 4YZ 0.00004 -0.00005 0.00006 -0.00046 0.00014 33 4 C 1S -0.69252 -0.00034 -0.00003 -0.09538 0.01855 34 2S -0.03510 0.00232 -0.00271 0.18221 -0.03479 35 2PX 0.00026 -0.00108 0.00075 -0.03994 0.00119 36 2PY -0.00029 0.00042 0.00050 0.02996 -0.00675 37 2PZ -0.00005 0.00015 -0.00009 0.03309 -0.00785 38 3S 0.01687 -0.00444 0.02195 0.11188 -0.03010 39 3PX -0.00238 0.00291 -0.00854 -0.00064 0.00201 40 3PY 0.00338 -0.00016 0.01026 0.00183 -0.00013 41 3PZ 0.00171 -0.00115 0.00565 -0.00173 -0.00221 42 4XX 0.00637 0.00025 -0.00018 -0.00440 0.00179 43 4YY 0.00601 0.00030 -0.00009 0.00298 -0.00056 44 4ZZ 0.00628 0.00041 -0.00045 -0.00337 0.00066 45 4XY -0.00012 -0.00008 -0.00026 0.00028 -0.00023 46 4XZ 0.00014 0.00007 -0.00015 -0.00711 0.00167 47 4YZ 0.00004 0.00005 0.00006 0.00046 -0.00014 48 5 C 1S 0.01189 -0.00188 0.00246 -0.09139 0.01325 49 2S 0.00073 0.00225 -0.00017 0.17062 -0.02632 50 2PX 0.00009 -0.00154 0.00109 0.02431 -0.01434 51 2PY 0.00010 0.00063 0.00058 0.04655 -0.00801 52 2PZ -0.00002 -0.00023 0.00070 0.00319 -0.01051 53 3S -0.00442 0.00685 -0.02163 0.13185 -0.01335 54 3PX -0.00092 -0.00008 0.00423 0.00049 -0.00160 55 3PY -0.00161 0.00219 -0.01160 0.01392 0.00133 56 3PZ 0.00059 -0.00034 -0.00365 0.00078 -0.00606 57 4XX 0.00009 0.00010 0.00015 -0.00551 0.00154 58 4YY 0.00006 -0.00028 0.00082 0.00087 -0.00027 59 4ZZ 0.00002 -0.00022 0.00068 -0.00068 -0.00068 60 4XY 0.00005 -0.00001 0.00005 0.00343 -0.00112 61 4XZ -0.00016 -0.00007 0.00012 -0.00599 0.00192 62 4YZ -0.00006 -0.00001 -0.00009 0.00073 -0.00092 63 6 H 1S -0.00001 0.00044 -0.00093 0.03736 -0.00456 64 2S -0.00012 0.00104 -0.00365 0.00635 0.00024 65 7 C 1S 0.00027 -0.00166 -0.00115 -0.08158 0.02465 66 2S -0.00014 0.00239 0.00198 0.15286 -0.04709 67 2PX -0.00008 -0.00108 -0.00111 0.01408 -0.00546 68 2PY -0.00003 0.00017 0.00083 -0.01818 0.00663 69 2PZ 0.00009 -0.00087 -0.00018 -0.03442 0.00014 70 3S -0.00017 -0.00019 -0.00795 0.11364 -0.03488 71 3PX 0.00035 -0.00161 -0.00279 0.00242 -0.00123 72 3PY -0.00006 -0.00161 -0.00171 -0.00282 0.00328 73 3PZ -0.00005 -0.00105 0.00241 -0.00208 0.00027 74 4XX -0.00005 0.00007 0.00018 -0.00224 0.00040 75 4YY -0.00004 -0.00016 -0.00028 0.00150 -0.00058 76 4ZZ -0.00001 -0.00021 -0.00035 0.00108 0.00072 77 4XY -0.00004 -0.00001 0.00000 0.00006 0.00006 78 4XZ -0.00002 0.00030 0.00037 -0.00194 0.00065 79 4YZ 0.00001 -0.00008 -0.00004 -0.00015 -0.00012 80 8 H 1S 0.00002 0.00209 0.00253 0.03706 -0.01328 81 2S 0.00033 0.00186 0.00188 0.00201 -0.00618 82 9 H 1S -0.00005 0.00050 0.00061 0.03922 -0.01537 83 2S -0.00007 0.00121 0.00136 0.00320 -0.00367 84 10 C 1S -0.00026 -0.00166 0.00115 -0.08158 0.02467 85 2S 0.00014 0.00239 -0.00198 0.15286 -0.04714 86 2PX 0.00007 -0.00108 0.00111 0.01409 -0.00547 87 2PY -0.00003 -0.00017 0.00083 0.01821 -0.00661 88 2PZ -0.00009 -0.00087 0.00018 -0.03441 0.00015 89 3S 0.00018 -0.00019 0.00794 0.11365 -0.03490 90 3PX -0.00034 -0.00161 0.00280 0.00242 -0.00123 91 3PY -0.00006 0.00162 -0.00171 0.00282 -0.00327 92 3PZ 0.00004 -0.00105 -0.00241 -0.00208 0.00026 93 4XX 0.00005 0.00007 -0.00018 -0.00224 0.00040 94 4YY 0.00004 -0.00016 0.00028 0.00150 -0.00058 95 4ZZ 0.00001 -0.00021 0.00035 0.00107 0.00072 96 4XY -0.00004 0.00001 0.00000 -0.00006 -0.00006 97 4XZ 0.00002 0.00030 -0.00037 -0.00194 0.00065 98 4YZ 0.00001 0.00008 -0.00004 0.00015 0.00012 99 11 H 1S -0.00002 0.00209 -0.00253 0.03706 -0.01330 100 2S -0.00032 0.00186 -0.00187 0.00200 -0.00618 101 12 H 1S 0.00005 0.00050 -0.00061 0.03921 -0.01539 102 2S 0.00007 0.00121 -0.00136 0.00320 -0.00367 103 13 H 1S -0.00026 0.00012 -0.00004 0.03707 -0.00829 104 2S 0.00077 -0.00043 -0.00320 0.00180 -0.00145 105 14 H 1S 0.00025 0.00012 0.00004 0.03708 -0.00830 106 2S -0.00073 -0.00043 0.00320 0.00181 -0.00145 107 15 C 1S 0.00000 -0.08318 -0.00003 0.01835 0.11737 108 2S 0.00000 0.16013 0.00005 -0.03864 -0.24499 109 2PX 0.00000 0.06130 0.00001 -0.00171 0.01011 110 2PY -0.00002 0.00001 0.12746 -0.00001 0.00001 111 2PZ 0.00000 -0.05989 0.00003 0.00671 -0.00419 112 3S 0.00000 0.02856 0.00002 -0.02225 -0.17825 113 3PX 0.00000 -0.00867 0.00000 0.00494 0.00892 114 3PY 0.00011 0.00000 0.00620 0.00000 0.00001 115 3PZ 0.00000 0.01225 0.00001 -0.00136 -0.00931 116 4XX 0.00000 -0.00115 0.00000 0.00107 0.00503 117 4YY 0.00000 0.00726 0.00001 -0.00128 -0.00324 118 4ZZ 0.00000 -0.00225 -0.00001 0.00059 0.00458 119 4XY 0.00000 0.00000 0.01755 0.00000 0.00000 120 4XZ 0.00000 -0.00959 0.00000 0.00019 -0.00357 121 4YZ -0.00001 0.00001 -0.01776 0.00000 0.00000 122 16 H 1S 0.00000 0.02455 0.00001 -0.01042 -0.07732 123 2S 0.00000 0.00138 0.00000 0.00001 -0.01628 124 17 H 1S 0.00000 0.02534 0.00001 -0.00826 -0.07518 125 2S 0.00000 -0.00229 0.00000 0.00195 -0.01514 126 18 O 1S 0.00006 -0.13128 0.15240 0.00883 0.01419 127 2S 0.00029 0.28419 -0.33474 -0.02049 -0.03361 128 2PX 0.00002 0.02241 -0.03038 0.02008 0.12267 129 2PY 0.00000 0.08690 -0.06082 -0.00853 -0.03554 130 2PZ -0.00003 -0.00834 0.01427 -0.01174 -0.10842 131 3S -0.00182 0.28841 -0.35794 -0.02273 -0.03742 132 3PX -0.00052 0.00923 -0.02340 0.00987 0.05544 133 3PY -0.00019 0.05299 -0.03671 -0.00479 -0.01552 134 3PZ 0.00039 -0.00213 0.01098 -0.00502 -0.04936 135 4XX 0.00012 -0.00171 0.00000 0.00129 0.00396 136 4YY 0.00019 0.00722 0.00050 -0.00136 -0.00582 137 4ZZ 0.00016 -0.00460 0.00387 0.00018 0.00101 138 4XY -0.00004 0.00045 -0.00198 0.00195 0.01123 139 4XZ 0.00004 -0.00716 0.00771 -0.00022 -0.00388 140 4YZ 0.00003 0.00191 -0.00020 -0.00132 -0.01023 141 19 O 1S -0.00006 -0.13122 -0.15244 0.00883 0.01419 142 2S -0.00030 0.28405 0.33484 -0.02050 -0.03360 143 2PX -0.00002 0.02240 0.03038 0.02009 0.12266 144 2PY 0.00000 -0.08687 -0.06084 0.00855 0.03563 145 2PZ 0.00003 -0.00838 -0.01429 -0.01173 -0.10838 146 3S 0.00185 0.28827 0.35806 -0.02275 -0.03740 147 3PX 0.00053 0.00922 0.02341 0.00987 0.05543 148 3PY -0.00020 -0.05297 -0.03673 0.00479 0.01556 149 3PZ -0.00040 -0.00216 -0.01100 -0.00501 -0.04934 150 4XX -0.00012 -0.00171 0.00000 0.00129 0.00396 151 4YY -0.00019 0.00722 -0.00049 -0.00136 -0.00583 152 4ZZ -0.00016 -0.00460 -0.00387 0.00018 0.00102 153 4XY -0.00004 -0.00044 -0.00197 -0.00195 -0.01122 154 4XZ -0.00005 -0.00716 -0.00772 -0.00022 -0.00389 155 4YZ 0.00003 -0.00190 -0.00020 0.00132 0.01023 156 20 C 1S 0.00001 -0.05620 -0.04409 -0.02571 -0.12240 157 2S 0.00003 0.10424 0.08666 0.05208 0.24580 158 2PX -0.00007 -0.05978 -0.06054 0.01489 -0.02205 159 2PY -0.00003 -0.00914 0.04358 -0.01419 -0.06651 160 2PZ 0.00003 0.04380 0.04456 0.00150 -0.00996 161 3S -0.00085 0.03496 -0.00910 0.03218 0.17212 162 3PX 0.00160 0.00365 0.01821 0.00320 0.00226 163 3PY 0.00011 0.00020 0.01693 -0.00195 -0.01028 164 3PZ -0.00140 -0.00407 -0.02568 -0.00107 -0.00591 165 4XX -0.00012 0.00382 0.00644 -0.00140 -0.00970 166 4YY -0.00005 -0.00146 -0.00861 0.00137 0.00604 167 4ZZ -0.00006 -0.00073 0.00180 -0.00082 -0.00696 168 4XY -0.00002 -0.00226 -0.00613 -0.00011 -0.00064 169 4XZ 0.00007 -0.01131 -0.01155 0.00055 -0.00474 170 4YZ -0.00005 0.00084 0.00358 -0.00099 -0.00231 171 21 H 1S -0.00023 0.01252 0.01447 0.01509 0.06814 172 2S -0.00031 -0.00345 -0.00847 0.00254 0.01259 173 22 C 1S -0.00001 -0.05623 0.04407 -0.02570 -0.12240 174 2S -0.00003 0.10430 -0.08663 0.05206 0.24580 175 2PX 0.00007 -0.05981 0.06052 0.01488 -0.02202 176 2PY -0.00003 0.00908 0.04364 0.01419 0.06651 177 2PZ -0.00003 0.04384 -0.04453 0.00151 -0.00989 178 3S 0.00084 0.03495 0.00910 0.03216 0.17211 179 3PX -0.00158 0.00367 -0.01822 0.00320 0.00226 180 3PY 0.00011 -0.00021 0.01692 0.00195 0.01028 181 3PZ 0.00138 -0.00410 0.02570 -0.00107 -0.00591 182 4XX 0.00011 0.00382 -0.00644 -0.00140 -0.00970 183 4YY 0.00005 -0.00147 0.00861 0.00137 0.00604 184 4ZZ 0.00006 -0.00073 -0.00180 -0.00082 -0.00696 185 4XY -0.00002 0.00227 -0.00613 0.00011 0.00065 186 4XZ -0.00007 -0.01132 0.01154 0.00055 -0.00474 187 4YZ -0.00005 -0.00084 0.00359 0.00100 0.00232 188 23 H 1S 0.00023 0.01252 -0.01447 0.01509 0.06813 189 2S 0.00031 -0.00346 0.00848 0.00255 0.01258 16 17 18 19 20 O O O O O Eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 1 1 C 1S 0.00743 -0.12444 -0.00049 -0.00479 -0.02263 2 2S -0.01410 0.24080 0.00017 0.01114 0.04688 3 2PX -0.05827 0.02713 -0.01394 0.00122 0.09490 4 2PY 0.01145 -0.00553 -0.00032 -0.00310 -0.00523 5 2PZ 0.09022 0.00672 -0.00712 0.04284 -0.13779 6 3S -0.01424 0.21044 0.00801 0.00036 0.04354 7 3PX -0.00996 0.00286 0.00010 0.00202 0.02376 8 3PY 0.00624 -0.00250 -0.00512 0.00311 0.00099 9 3PZ 0.01543 -0.00011 -0.00380 0.01694 -0.03504 10 4XX -0.00219 -0.00700 -0.00029 -0.00204 0.00229 11 4YY -0.00061 -0.00073 0.00012 0.00009 0.00081 12 4ZZ 0.00531 -0.00138 -0.00010 0.00214 -0.00681 13 4XY 0.00503 -0.00333 0.00124 0.00048 -0.00396 14 4XZ 0.00164 -0.00666 0.00100 -0.00147 -0.00268 15 4YZ -0.00739 -0.00133 0.00059 -0.00148 0.00523 16 2 H 1S -0.00148 0.07839 0.00120 0.00003 0.01613 17 2S -0.00161 0.01907 0.00015 -0.00332 0.00472 18 3 C 1S 0.10570 -0.06444 0.01275 0.00729 -0.08067 19 2S -0.20536 0.12812 -0.02555 -0.01533 0.16380 20 2PX 0.00704 -0.04460 -0.01060 0.00459 -0.02125 21 2PY 0.05187 0.07803 0.00821 -0.00968 0.10411 22 2PZ 0.01103 0.03744 -0.00021 0.00672 -0.00047 23 3S -0.15235 0.07290 -0.02506 -0.00481 0.12776 24 3PX -0.00248 0.00657 -0.00268 -0.00316 0.00805 25 3PY 0.00493 0.02229 0.00068 -0.00247 0.03748 26 3PZ 0.00881 -0.01008 -0.00275 0.00497 -0.01707 27 4XX 0.00670 0.00004 0.00186 -0.00029 -0.00146 28 4YY -0.00490 -0.00641 -0.00089 0.00069 -0.00748 29 4ZZ 0.00601 0.00096 0.00004 0.00053 -0.00057 30 4XY -0.00085 -0.00408 0.00012 0.00034 -0.00109 31 4XZ 0.00472 -0.00713 0.00107 0.00002 -0.00613 32 4YZ 0.00176 0.00268 0.00031 0.00080 -0.00193 33 4 C 1S 0.10572 0.06441 0.01274 -0.00731 0.08064 34 2S -0.20541 -0.12806 -0.02555 0.01537 -0.16375 35 2PX 0.00707 0.04456 -0.01059 -0.00456 0.02123 36 2PY -0.05184 0.07810 -0.00822 -0.00963 0.10420 37 2PZ 0.01099 -0.03741 -0.00021 -0.00674 0.00048 38 3S -0.15237 -0.07286 -0.02503 0.00485 -0.12771 39 3PX -0.00249 -0.00658 -0.00270 0.00316 -0.00806 40 3PY -0.00493 0.02228 -0.00068 -0.00246 0.03748 41 3PZ 0.00882 0.01009 -0.00273 -0.00498 0.01708 42 4XX 0.00670 -0.00004 0.00186 0.00029 0.00146 43 4YY -0.00489 0.00641 -0.00089 -0.00069 0.00748 44 4ZZ 0.00601 -0.00096 0.00004 -0.00053 0.00056 45 4XY 0.00085 -0.00408 -0.00012 0.00033 -0.00110 46 4XZ 0.00472 0.00713 0.00106 -0.00002 0.00613 47 4YZ -0.00176 0.00269 -0.00031 0.00080 -0.00192 48 5 C 1S 0.00746 0.12444 -0.00050 0.00483 0.02266 49 2S -0.01417 -0.24080 0.00020 -0.01124 -0.04694 50 2PX -0.05828 -0.02709 -0.01392 -0.00119 -0.09492 51 2PY -0.01153 -0.00554 0.00031 -0.00303 -0.00533 52 2PZ 0.09023 -0.00673 -0.00708 -0.04283 0.13781 53 3S -0.01431 -0.21042 0.00801 -0.00044 -0.04359 54 3PX -0.00996 -0.00285 0.00009 -0.00201 -0.02376 55 3PY -0.00626 -0.00250 0.00511 0.00314 0.00097 56 3PZ 0.01542 0.00011 -0.00378 -0.01693 0.03504 57 4XX -0.00218 0.00700 -0.00029 0.00204 -0.00228 58 4YY -0.00062 0.00073 0.00012 -0.00009 -0.00081 59 4ZZ 0.00531 0.00138 -0.00010 -0.00213 0.00682 60 4XY -0.00503 -0.00334 -0.00124 0.00048 -0.00396 61 4XZ 0.00163 0.00666 0.00099 0.00147 0.00267 62 4YZ 0.00739 -0.00133 -0.00059 -0.00148 0.00523 63 6 H 1S -0.00151 -0.07838 0.00121 -0.00009 -0.01616 64 2S -0.00162 -0.01907 0.00015 0.00330 -0.00473 65 7 C 1S -0.11131 -0.06709 0.00650 -0.03437 0.09316 66 2S 0.21420 0.13007 -0.01235 0.06903 -0.18928 67 2PX -0.00843 0.01549 -0.00762 0.00344 0.01269 68 2PY -0.03641 0.06531 0.00102 0.03478 -0.09506 69 2PZ 0.01721 -0.04146 -0.00618 0.00554 -0.02005 70 3S 0.18757 0.10775 -0.01230 0.06579 -0.17952 71 3PX -0.00518 0.00525 -0.00450 -0.00041 0.00931 72 3PY -0.00547 0.01784 -0.00001 0.00861 -0.03889 73 3PZ 0.00639 -0.00269 -0.00014 0.00281 -0.01638 74 4XX -0.00074 0.00076 0.00011 0.00151 -0.00477 75 4YY 0.00374 -0.00741 -0.00015 -0.00369 0.01016 76 4ZZ -0.00473 0.00513 0.00047 0.00010 0.00048 77 4XY -0.00066 0.00119 0.00021 0.00017 0.00149 78 4XZ 0.00196 -0.00236 0.00017 0.00002 -0.00246 79 4YZ 0.00143 -0.00346 0.00009 0.00087 -0.00254 80 8 H 1S 0.07058 0.04274 -0.00108 0.03082 -0.09333 81 2S 0.01291 0.00874 -0.00181 0.01475 -0.03178 82 9 H 1S 0.06842 0.04373 -0.00808 0.03309 -0.08666 83 2S 0.01612 0.00723 -0.00285 0.01303 -0.03159 84 10 C 1S -0.11130 0.06712 0.00647 0.03435 -0.09317 85 2S 0.21417 -0.13012 -0.01229 -0.06899 0.18930 86 2PX -0.00844 -0.01552 -0.00761 -0.00345 -0.01268 87 2PY 0.03641 0.06527 -0.00105 0.03482 -0.09506 88 2PZ 0.01724 0.04149 -0.00619 -0.00548 0.02000 89 3S 0.18756 -0.10780 -0.01222 -0.06575 0.17953 90 3PX -0.00518 -0.00525 -0.00450 0.00040 -0.00931 91 3PY 0.00547 0.01783 0.00001 0.00863 -0.03889 92 3PZ 0.00639 0.00270 -0.00014 -0.00279 0.01636 93 4XX -0.00074 -0.00076 0.00011 -0.00151 0.00477 94 4YY 0.00374 0.00741 -0.00015 0.00369 -0.01016 95 4ZZ -0.00473 -0.00513 0.00047 -0.00010 -0.00048 96 4XY 0.00066 0.00119 -0.00021 0.00017 0.00150 97 4XZ 0.00196 0.00236 0.00017 -0.00002 0.00246 98 4YZ -0.00143 -0.00345 -0.00009 0.00087 -0.00255 99 11 H 1S 0.07057 -0.04276 -0.00105 -0.03080 0.09334 100 2S 0.01291 -0.00873 -0.00180 -0.01475 0.03178 101 12 H 1S 0.06842 -0.04375 -0.00805 -0.03307 0.08667 102 2S 0.01612 -0.00724 -0.00284 -0.01302 0.03160 103 13 H 1S -0.06122 0.03837 -0.01006 -0.00877 0.08125 104 2S -0.01269 0.00262 -0.00390 -0.00345 0.02735 105 14 H 1S -0.06124 -0.03836 -0.01006 0.00879 -0.08123 106 2S -0.01269 -0.00262 -0.00390 0.00345 -0.02734 107 15 C 1S 0.00913 -0.00003 -0.12226 -0.00005 0.00000 108 2S -0.01981 0.00007 0.25810 0.00011 0.00001 109 2PX 0.00441 -0.00001 -0.06486 -0.00005 -0.00001 110 2PY 0.00000 -0.01881 -0.00012 0.21586 0.06318 111 2PZ 0.00606 0.00000 0.06774 0.00011 0.00002 112 3S -0.01504 0.00006 0.24384 0.00011 0.00001 113 3PX 0.00668 0.00000 -0.02135 -0.00001 0.00000 114 3PY 0.00000 -0.00189 -0.00004 0.05677 0.01523 115 3PZ -0.00182 0.00000 0.02826 0.00003 0.00001 116 4XX 0.00069 0.00000 0.00235 0.00000 0.00000 117 4YY -0.00042 0.00000 -0.01362 0.00000 0.00000 118 4ZZ 0.00029 0.00000 0.00147 -0.00001 0.00000 119 4XY 0.00000 -0.00129 -0.00001 0.01288 0.00324 120 4XZ 0.00007 0.00000 0.00553 0.00001 0.00000 121 4YZ 0.00000 0.00186 0.00000 -0.01404 -0.00448 122 16 H 1S -0.00772 0.00002 0.11586 0.00005 0.00001 123 2S 0.00021 0.00001 0.03819 0.00002 0.00000 124 17 H 1S -0.00192 0.00002 0.11588 0.00005 0.00000 125 2S 0.00653 0.00000 0.03556 0.00002 0.00000 126 18 O 1S 0.00234 -0.00715 0.07105 0.02551 0.00813 127 2S -0.00546 0.01658 -0.16570 -0.05888 -0.01852 128 2PX 0.01378 -0.01552 -0.07326 0.18527 0.05836 129 2PY -0.00428 0.00677 0.08874 -0.05642 -0.01760 130 2PZ -0.00318 0.00679 0.06658 -0.16876 -0.04090 131 3S -0.00822 0.02075 -0.22086 -0.08056 -0.03087 132 3PX 0.00676 -0.00716 -0.02853 0.08559 0.02721 133 3PY -0.00336 0.00378 0.04834 -0.02420 -0.00915 134 3PZ -0.00013 0.00253 0.02635 -0.07955 -0.01600 135 4XX 0.00056 -0.00102 -0.00023 0.00599 0.00168 136 4YY -0.00086 0.00046 0.01009 -0.00335 -0.00115 137 4ZZ 0.00012 -0.00029 0.00085 0.00283 0.00068 138 4XY 0.00114 -0.00053 -0.00147 0.00717 0.00216 139 4XZ 0.00032 0.00003 -0.00109 -0.00506 -0.00057 140 4YZ -0.00038 0.00036 0.00258 -0.00696 -0.00168 141 19 O 1S 0.00234 0.00716 0.07107 -0.02545 -0.00813 142 2S -0.00546 -0.01658 -0.16576 0.05874 0.01852 143 2PX 0.01378 0.01546 -0.07312 -0.18531 -0.05837 144 2PY 0.00429 0.00676 -0.08874 -0.05662 -0.01762 145 2PZ -0.00318 -0.00672 0.06638 0.16873 0.04088 146 3S -0.00822 -0.02077 -0.22096 0.08036 0.03087 147 3PX 0.00676 0.00712 -0.02848 -0.08560 -0.02721 148 3PY 0.00336 0.00377 -0.04834 -0.02429 -0.00916 149 3PZ -0.00013 -0.00250 0.02626 0.07953 0.01599 150 4XX 0.00056 0.00102 -0.00023 -0.00599 -0.00168 151 4YY -0.00086 -0.00045 0.01009 0.00337 0.00116 152 4ZZ 0.00012 0.00029 0.00085 -0.00284 -0.00068 153 4XY -0.00114 -0.00052 0.00146 0.00716 0.00216 154 4XZ 0.00032 -0.00003 -0.00109 0.00506 0.00057 155 4YZ 0.00038 0.00035 -0.00256 -0.00695 -0.00168 156 20 C 1S -0.00474 -0.01205 -0.07244 0.09538 0.02253 157 2S 0.00927 0.02319 0.14735 -0.19670 -0.04508 158 2PX -0.00303 0.01229 0.08526 0.03103 0.01200 159 2PY -0.00304 0.01517 -0.15585 -0.13081 -0.03065 160 2PZ 0.00727 0.00044 -0.08068 0.01981 -0.00234 161 3S 0.00866 0.02693 0.12866 -0.18868 -0.05491 162 3PX -0.00050 0.00446 0.02246 -0.00189 0.00808 163 3PY 0.00013 -0.00038 -0.02895 -0.02719 -0.00269 164 3PZ 0.00264 0.00237 -0.01969 0.01218 -0.00727 165 4XX -0.00120 -0.00036 -0.01419 0.00289 0.00136 166 4YY 0.00015 -0.00102 0.00714 0.00733 0.00180 167 4ZZ 0.00048 -0.00010 -0.00463 -0.00004 -0.00050 168 4XY -0.00019 0.00103 0.00808 0.00478 0.00178 169 4XZ 0.00033 0.00044 0.00622 0.00762 0.00190 170 4YZ -0.00006 -0.00039 -0.00771 0.00424 0.00014 171 21 H 1S -0.00059 0.01419 0.05363 -0.11564 -0.02288 172 2S -0.00151 0.00614 0.01637 -0.04772 -0.01078 173 22 C 1S -0.00474 0.01209 -0.07238 -0.09543 -0.02253 174 2S 0.00926 -0.02328 0.14722 0.19682 0.04508 175 2PX -0.00303 -0.01225 0.08532 -0.03093 -0.01197 176 2PY 0.00303 0.01515 0.15600 -0.13074 -0.03068 177 2PZ 0.00727 -0.00043 -0.08055 -0.01996 0.00231 178 3S 0.00866 -0.02698 0.12852 0.18877 0.05491 179 3PX -0.00050 -0.00446 0.02247 0.00192 -0.00808 180 3PY -0.00014 -0.00039 0.02898 -0.02717 -0.00270 181 3PZ 0.00263 -0.00236 -0.01968 -0.01221 0.00726 182 4XX -0.00120 0.00037 -0.01418 -0.00290 -0.00136 183 4YY 0.00015 0.00102 0.00714 -0.00733 -0.00180 184 4ZZ 0.00048 0.00010 -0.00463 0.00003 0.00050 185 4XY 0.00019 0.00103 -0.00809 0.00478 0.00178 186 4XZ 0.00033 -0.00043 0.00622 -0.00762 -0.00190 187 4YZ 0.00006 -0.00039 0.00773 0.00423 0.00014 188 23 H 1S -0.00059 -0.01421 0.05356 0.11570 0.02289 189 2S -0.00151 -0.00615 0.01634 0.04775 0.01078 21 22 23 24 25 O O O O O Eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 1 1 C 1S -0.10221 -0.01243 0.00591 0.00758 0.06160 2 2S 0.20675 0.02604 -0.01125 -0.01798 -0.12767 3 2PX -0.00354 0.00930 -0.04273 0.01432 0.07390 4 2PY 0.07522 -0.01898 0.04312 -0.19956 -0.11920 5 2PZ -0.00521 0.00864 -0.02143 0.01114 -0.01969 6 3S 0.19344 0.02643 -0.01501 -0.01837 -0.14639 7 3PX -0.00838 0.00958 -0.01714 -0.00484 0.03068 8 3PY 0.03142 -0.00914 0.02113 -0.08102 -0.04701 9 3PZ -0.00418 0.00263 -0.00586 0.01016 -0.00078 10 4XX -0.00818 -0.00096 0.00299 0.00020 0.00863 11 4YY 0.00404 0.00063 0.00065 -0.00239 -0.01114 12 4ZZ -0.00854 -0.00206 0.00006 -0.00181 0.00992 13 4XY -0.00041 0.00000 0.00187 -0.00217 -0.00004 14 4XZ 0.00002 -0.00128 -0.00078 0.00152 -0.00499 15 4YZ -0.00150 0.00002 0.00103 0.00080 0.00208 16 2 H 1S 0.11679 -0.00023 0.02014 -0.11150 -0.13178 17 2S 0.05092 -0.00381 0.01351 -0.06811 -0.08343 18 3 C 1S 0.05699 0.00369 -0.00456 0.00525 -0.06954 19 2S -0.11518 -0.00602 0.00977 -0.00988 0.14349 20 2PX -0.08940 -0.01931 0.02769 -0.11641 0.06287 21 2PY 0.13457 0.00265 0.00744 -0.12259 0.08215 22 2PZ 0.08853 0.03280 -0.05978 0.14400 -0.07084 23 3S -0.10506 -0.01671 0.01736 -0.01928 0.15381 24 3PX -0.02721 -0.00290 0.00619 -0.03701 0.02732 25 3PY 0.02906 -0.00142 0.00399 -0.03504 0.03360 26 3PZ 0.02888 0.00949 -0.01936 0.04667 -0.03174 27 4XX 0.00703 0.00040 0.00076 0.00090 -0.00320 28 4YY -0.00386 -0.00038 0.00101 -0.00204 -0.00903 29 4ZZ 0.00295 0.00007 -0.00049 -0.00342 0.00280 30 4XY -0.00455 -0.00014 0.00020 0.00210 0.00786 31 4XZ -0.00046 -0.00055 0.00003 0.00132 -0.00555 32 4YZ 0.00465 0.00026 -0.00026 -0.00046 -0.00927 33 4 C 1S 0.05701 0.00371 -0.00459 0.00524 0.06954 34 2S -0.11521 -0.00605 0.00984 -0.00985 -0.14349 35 2PX -0.08935 -0.01931 0.02771 -0.11646 -0.06288 36 2PY -0.13464 -0.00266 -0.00743 0.12245 0.08207 37 2PZ 0.08846 0.03280 -0.05981 0.14408 0.07090 38 3S -0.10505 -0.01672 0.01739 -0.01924 -0.15380 39 3PX -0.02722 -0.00292 0.00621 -0.03703 -0.02733 40 3PY -0.02907 0.00142 -0.00401 0.03500 0.03356 41 3PZ 0.02889 0.00950 -0.01938 0.04670 0.03178 42 4XX 0.00702 0.00040 0.00076 0.00090 0.00320 43 4YY -0.00385 -0.00038 0.00100 -0.00205 0.00905 44 4ZZ 0.00294 0.00007 -0.00049 -0.00341 -0.00281 45 4XY 0.00455 0.00015 -0.00021 -0.00210 0.00786 46 4XZ -0.00046 -0.00054 0.00003 0.00131 0.00556 47 4YZ -0.00466 -0.00026 0.00027 0.00046 -0.00926 48 5 C 1S -0.10220 -0.01243 0.00594 0.00758 -0.06160 49 2S 0.20673 0.02605 -0.01131 -0.01799 0.12767 50 2PX -0.00355 0.00927 -0.04265 0.01426 -0.07384 51 2PY -0.07521 0.01896 -0.04310 0.19959 -0.11927 52 2PZ -0.00525 0.00865 -0.02148 0.01127 0.01964 53 3S 0.19339 0.02641 -0.01502 -0.01838 0.14637 54 3PX -0.00839 0.00956 -0.01711 -0.00487 -0.03066 55 3PY -0.03143 0.00912 -0.02110 0.08101 -0.04705 56 3PZ -0.00419 0.00263 -0.00588 0.01021 0.00076 57 4XX -0.00818 -0.00096 0.00299 0.00020 -0.00863 58 4YY 0.00403 0.00063 0.00064 -0.00238 0.01114 59 4ZZ -0.00854 -0.00206 0.00006 -0.00181 -0.00992 60 4XY 0.00041 0.00000 -0.00187 0.00216 -0.00005 61 4XZ 0.00002 -0.00128 -0.00078 0.00153 0.00499 62 4YZ 0.00151 -0.00002 -0.00103 -0.00081 0.00210 63 6 H 1S 0.11678 -0.00022 0.02010 -0.11151 0.13180 64 2S 0.05091 -0.00380 0.01350 -0.06812 0.08345 65 7 C 1S 0.04253 0.00808 0.00682 0.00557 -0.04544 66 2S -0.08564 -0.01802 -0.01494 -0.01014 0.09133 67 2PX 0.02391 0.00211 -0.09664 0.03188 -0.00765 68 2PY 0.07745 0.00185 0.02336 -0.08416 0.03413 69 2PZ -0.10176 -0.03756 0.00531 -0.10171 0.10454 70 3S -0.08415 -0.01121 -0.01992 -0.02786 0.12228 71 3PX 0.00900 -0.00468 -0.04047 0.01507 -0.00722 72 3PY 0.02421 0.00042 0.00272 -0.03834 0.00863 73 3PZ -0.03481 -0.01451 -0.00660 -0.04014 0.04434 74 4XX -0.00235 -0.00083 0.00328 -0.00497 0.00641 75 4YY -0.00227 -0.00097 -0.00077 -0.00096 -0.00755 76 4ZZ 0.00760 0.00105 -0.00188 0.00214 -0.00294 77 4XY 0.00165 0.00026 -0.00069 -0.00075 -0.00126 78 4XZ -0.00377 -0.00097 -0.00063 -0.00322 0.00273 79 4YZ -0.00495 -0.00010 -0.00096 0.00327 0.00987 80 8 H 1S -0.04248 -0.01139 0.05535 -0.04765 0.06776 81 2S -0.01762 -0.01371 0.05147 -0.02205 0.03710 82 9 H 1S -0.04640 -0.01879 -0.03240 -0.04629 0.08455 83 2S -0.02136 -0.00974 -0.01512 -0.03114 0.05215 84 10 C 1S 0.04251 0.00808 0.00680 0.00557 0.04545 85 2S -0.08560 -0.01802 -0.01490 -0.01012 -0.09135 86 2PX 0.02395 0.00211 -0.09664 0.03186 0.00777 87 2PY -0.07740 -0.00183 -0.02340 0.08422 0.03415 88 2PZ -0.10180 -0.03756 0.00533 -0.10165 -0.10450 89 3S -0.08409 -0.01120 -0.01988 -0.02785 -0.12231 90 3PX 0.00901 -0.00468 -0.04046 0.01506 0.00728 91 3PY -0.02418 -0.00041 -0.00272 0.03837 0.00865 92 3PZ -0.03482 -0.01451 -0.00659 -0.04011 -0.04434 93 4XX -0.00235 -0.00083 0.00328 -0.00497 -0.00641 94 4YY -0.00228 -0.00097 -0.00078 -0.00095 0.00754 95 4ZZ 0.00761 0.00105 -0.00189 0.00213 0.00294 96 4XY -0.00165 -0.00026 0.00069 0.00075 -0.00126 97 4XZ -0.00378 -0.00097 -0.00063 -0.00322 -0.00274 98 4YZ 0.00494 0.00010 0.00095 -0.00328 0.00987 99 11 H 1S -0.04245 -0.01139 0.05539 -0.04762 -0.06778 100 2S -0.01761 -0.01371 0.05150 -0.02203 -0.03710 101 12 H 1S -0.04639 -0.01879 -0.03235 -0.04630 -0.08452 102 2S -0.02136 -0.00974 -0.01509 -0.03114 -0.05212 103 13 H 1S -0.06453 -0.01841 0.03453 -0.12050 0.13843 104 2S -0.02740 -0.01177 0.02239 -0.08522 0.08666 105 14 H 1S -0.06454 -0.01843 0.03458 -0.12049 -0.13843 106 2S -0.02740 -0.01177 0.02241 -0.08521 -0.08665 107 15 C 1S -0.00096 0.01077 -0.00553 0.00027 0.00000 108 2S 0.00285 -0.02343 0.00836 -0.00202 -0.00001 109 2PX -0.01560 0.22010 0.14681 0.00043 0.00008 110 2PY 0.00006 0.00007 -0.00010 -0.00006 -0.07077 111 2PZ 0.00731 -0.07966 0.30145 0.09954 0.00007 112 3S 0.00473 -0.04137 0.02722 0.00853 -0.00001 113 3PX -0.00843 0.08450 0.07295 0.00355 0.00003 114 3PY 0.00002 0.00002 -0.00004 -0.00003 -0.02804 115 3PZ 0.00408 -0.01922 0.11947 0.04304 0.00003 116 4XX -0.00055 0.00015 -0.00213 -0.00084 0.00000 117 4YY 0.00114 0.00245 -0.00482 -0.00048 0.00000 118 4ZZ -0.00099 0.00008 0.00615 0.00099 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 -0.00227 120 4XZ 0.00164 -0.01453 0.00685 0.00449 0.00000 121 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00290 122 16 H 1S 0.00689 -0.10831 -0.09040 -0.00873 -0.00005 123 2S 0.00242 -0.06407 -0.05007 -0.00282 -0.00004 124 17 H 1S 0.00036 -0.03000 0.17195 0.04823 0.00005 125 2S -0.00426 -0.02517 0.10561 0.02524 0.00003 126 18 O 1S -0.00787 0.02952 -0.00278 -0.01110 0.00413 127 2S 0.01892 -0.06741 0.00643 0.02495 -0.00877 128 2PX -0.00456 0.05350 0.16041 0.03337 -0.06326 129 2PY -0.02738 0.19859 -0.08016 -0.06943 0.01141 130 2PZ 0.00846 0.05742 0.12574 0.03153 0.05854 131 3S 0.02409 -0.09921 0.00700 0.04172 -0.02133 132 3PX -0.00456 0.03583 0.08925 0.01746 -0.03351 133 3PY -0.01588 0.11637 -0.04812 -0.04079 0.00384 134 3PZ 0.00531 0.02724 0.07611 0.01902 0.02977 135 4XX 0.00143 -0.00629 0.00441 0.00253 0.00040 136 4YY -0.00199 0.01676 -0.00726 -0.00597 0.00109 137 4ZZ 0.00065 -0.00841 0.00325 0.00174 0.00074 138 4XY -0.00204 0.01179 0.00815 0.00047 -0.00280 139 4XZ -0.00007 0.00511 0.00055 -0.00080 -0.00002 140 4YZ 0.00149 -0.00142 0.01119 0.00382 0.00236 141 19 O 1S -0.00787 0.02952 -0.00278 -0.01111 -0.00414 142 2S 0.01894 -0.06740 0.00643 0.02495 0.00880 143 2PX -0.00467 0.05344 0.16040 0.03340 0.06332 144 2PY 0.02734 -0.19860 0.08006 0.06939 0.01151 145 2PZ 0.00859 0.05732 0.12577 0.03153 -0.05845 146 3S 0.02412 -0.09920 0.00699 0.04173 0.02139 147 3PX -0.00462 0.03580 0.08923 0.01748 0.03354 148 3PY 0.01585 -0.11637 0.04806 0.04077 0.00389 149 3PZ 0.00537 0.02718 0.07613 0.01902 -0.02972 150 4XX 0.00143 -0.00629 0.00441 0.00253 -0.00040 151 4YY -0.00198 0.01676 -0.00725 -0.00596 -0.00110 152 4ZZ 0.00065 -0.00841 0.00324 0.00174 -0.00074 153 4XY 0.00205 -0.01179 -0.00815 -0.00047 -0.00280 154 4XZ -0.00006 0.00511 0.00054 -0.00080 0.00001 155 4YZ -0.00149 0.00144 -0.01119 -0.00382 0.00235 156 20 C 1S 0.00939 0.01088 -0.00409 -0.00036 0.00587 157 2S -0.02087 -0.02183 0.00865 0.00109 -0.01076 158 2PX 0.02358 -0.04633 0.05101 0.03424 -0.05260 159 2PY 0.04751 -0.19541 0.06014 0.03874 -0.01149 160 2PZ 0.00374 0.15370 0.06750 0.01086 0.03784 161 3S -0.00969 -0.04435 0.01533 0.00643 -0.01814 162 3PX 0.00747 -0.00762 0.02765 0.01432 -0.01823 163 3PY 0.01394 -0.06108 0.01979 0.01141 -0.00886 164 3PZ 0.00438 0.05088 0.03236 0.00447 0.00576 165 4XX 0.00152 0.00174 -0.00691 -0.00150 0.00273 166 4YY -0.00087 -0.00132 -0.00001 -0.00014 -0.00111 167 4ZZ 0.00115 -0.00281 0.00727 0.00239 -0.00125 168 4XY -0.00091 0.00670 -0.00442 -0.00441 -0.00558 169 4XZ 0.00110 -0.00280 -0.00205 0.00093 -0.00326 170 4YZ 0.00074 -0.00165 0.00110 0.00030 0.00424 171 21 H 1S 0.00742 -0.12876 0.00463 0.00975 -0.03697 172 2S 0.00578 -0.07794 0.00771 0.00248 -0.02720 173 22 C 1S 0.00935 0.01087 -0.00408 -0.00035 -0.00588 174 2S -0.02078 -0.02180 0.00864 0.00108 0.01078 175 2PX 0.02353 -0.04639 0.05104 0.03428 0.05261 176 2PY -0.04757 0.19530 -0.06021 -0.03876 -0.01146 177 2PZ 0.00369 0.15387 0.06742 0.01079 -0.03790 178 3S -0.00961 -0.04431 0.01529 0.00642 0.01814 179 3PX 0.00746 -0.00763 0.02766 0.01434 0.01824 180 3PY -0.01395 0.06105 -0.01983 -0.01143 -0.00885 181 3PZ 0.00436 0.05092 0.03232 0.00445 -0.00579 182 4XX 0.00152 0.00174 -0.00692 -0.00151 -0.00273 183 4YY -0.00087 -0.00134 -0.00001 -0.00013 0.00110 184 4ZZ 0.00115 -0.00280 0.00727 0.00239 0.00126 185 4XY 0.00092 -0.00669 0.00442 0.00440 -0.00558 186 4XZ 0.00110 -0.00280 -0.00205 0.00094 0.00325 187 4YZ -0.00074 0.00165 -0.00110 -0.00030 0.00424 188 23 H 1S 0.00749 -0.12877 0.00467 0.00978 0.03702 189 2S 0.00581 -0.07794 0.00773 0.00249 0.02724 26 27 28 29 30 O O O O O Eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 1 1 C 1S 0.02372 0.00056 0.00397 -0.00060 0.02736 2 2S -0.04991 0.00106 -0.00780 0.00100 -0.06301 3 2PX -0.01193 0.10547 0.03928 -0.12509 -0.10110 4 2PY -0.02917 0.01648 -0.00077 0.03509 0.25432 5 2PZ -0.02247 -0.00097 -0.04135 0.23684 -0.03089 6 3S -0.05781 -0.01162 -0.01696 0.01219 -0.09498 7 3PX -0.00306 0.04405 0.01130 -0.03647 -0.04769 8 3PY -0.00932 0.01981 0.00855 0.00705 0.07514 9 3PZ -0.02115 0.00506 -0.01309 0.08431 -0.01000 10 4XX 0.00268 0.00004 -0.00022 -0.00441 -0.00057 11 4YY -0.00333 -0.00142 -0.00081 0.00260 0.01169 12 4ZZ 0.00431 0.00110 0.00159 0.00350 -0.00279 13 4XY 0.00058 -0.00365 -0.00091 0.00120 0.00320 14 4XZ 0.00068 0.00388 0.00245 0.00455 -0.00024 15 4YZ 0.00093 -0.00053 0.00121 -0.00457 -0.00080 16 2 H 1S -0.03817 0.00220 -0.00460 0.02002 0.13987 17 2S -0.02417 -0.00263 -0.00596 0.01913 0.14216 18 3 C 1S -0.01120 -0.00118 0.00258 0.00505 0.00673 19 2S 0.02096 0.00215 -0.00790 -0.01055 -0.01763 20 2PX 0.01420 0.00927 -0.03105 0.15432 0.12107 21 2PY 0.01106 0.05719 0.03602 -0.19638 0.01495 22 2PZ -0.03515 0.05818 0.01671 -0.07677 -0.16407 23 3S 0.03568 0.00510 0.00335 -0.01437 -0.02554 24 3PX -0.00015 0.00837 -0.01602 0.06154 0.01632 25 3PY -0.00466 0.01738 0.01227 -0.07221 0.03692 26 3PZ -0.01220 0.02821 0.00603 -0.02509 -0.03667 27 4XX 0.00009 -0.00217 0.00089 -0.00438 -0.00157 28 4YY -0.00214 -0.00037 -0.00117 0.00309 0.00777 29 4ZZ -0.00007 0.00265 -0.00011 0.00260 -0.00083 30 4XY 0.00198 -0.00173 -0.00026 0.00082 0.00670 31 4XZ -0.00022 -0.00064 0.00069 0.00131 0.00156 32 4YZ -0.00367 0.00012 0.00047 -0.00073 -0.01097 33 4 C 1S 0.01119 -0.00125 0.00259 0.00504 -0.00673 34 2S -0.02093 0.00228 -0.00790 -0.01053 0.01763 35 2PX -0.01413 0.00937 -0.03104 0.15434 -0.12091 36 2PY 0.01090 -0.05728 -0.03604 0.19646 0.01488 37 2PZ 0.03538 0.05799 0.01675 -0.07680 0.16405 38 3S -0.03567 0.00531 0.00332 -0.01432 0.02552 39 3PX 0.00020 0.00839 -0.01600 0.06152 -0.01627 40 3PY -0.00470 -0.01738 -0.01231 0.07223 0.03693 41 3PZ 0.01231 0.02814 0.00604 -0.02508 0.03669 42 4XX -0.00010 -0.00217 0.00089 -0.00437 0.00156 43 4YY 0.00215 -0.00038 -0.00116 0.00309 -0.00776 44 4ZZ 0.00008 0.00265 -0.00011 0.00260 0.00083 45 4XY 0.00198 0.00172 0.00027 -0.00083 0.00671 46 4XZ 0.00022 -0.00064 0.00069 0.00131 -0.00156 47 4YZ -0.00367 -0.00011 -0.00048 0.00074 -0.01097 48 5 C 1S -0.02373 0.00067 0.00393 -0.00059 -0.02737 49 2S 0.04993 0.00082 -0.00770 0.00098 0.06303 50 2PX 0.01227 0.10545 0.03933 -0.12515 0.10090 51 2PY -0.02921 -0.01619 0.00078 -0.03538 0.25435 52 2PZ 0.02249 -0.00104 -0.04127 0.23685 0.03123 53 3S 0.05780 -0.01189 -0.01685 0.01213 0.09502 54 3PX 0.00322 0.04405 0.01131 -0.03649 0.04763 55 3PY -0.00938 -0.01972 -0.00854 -0.00715 0.07515 56 3PZ 0.02116 0.00498 -0.01303 0.08431 0.01009 57 4XX -0.00268 0.00005 -0.00022 -0.00440 0.00056 58 4YY 0.00332 -0.00145 -0.00081 0.00260 -0.01169 59 4ZZ -0.00431 0.00113 0.00158 0.00350 0.00278 60 4XY 0.00059 0.00365 0.00091 -0.00121 0.00320 61 4XZ -0.00067 0.00388 0.00244 0.00454 0.00024 62 4YZ 0.00094 0.00052 -0.00121 0.00457 -0.00081 63 6 H 1S 0.03817 0.00194 -0.00455 0.02007 -0.13988 64 2S 0.02415 -0.00281 -0.00593 0.01918 -0.14217 65 7 C 1S -0.01409 0.00520 0.00041 0.00002 0.00884 66 2S 0.03007 -0.01149 -0.00046 0.00170 -0.01671 67 2PX -0.01762 0.22955 0.07273 0.12344 -0.12743 68 2PY 0.01119 0.01031 -0.01418 0.14022 0.01421 69 2PZ 0.04264 0.10540 0.07143 -0.15619 0.07836 70 3S 0.04059 -0.01718 -0.00832 0.00244 -0.05376 71 3PX 0.00243 0.10348 0.03534 0.05631 -0.06030 72 3PY 0.00919 -0.00081 -0.01006 0.06580 0.03113 73 3PZ 0.02059 0.04025 0.02587 -0.07065 0.02681 74 4XX 0.00244 -0.00088 0.00018 -0.00463 0.00344 75 4YY -0.00212 -0.00102 0.00008 -0.00205 0.00505 76 4ZZ -0.00060 0.00331 0.00082 0.00507 -0.00687 77 4XY -0.00149 0.00302 0.00087 0.00124 -0.00780 78 4XZ 0.00134 0.00828 0.00354 0.00201 0.00166 79 4YZ 0.00352 0.00011 0.00057 -0.00273 0.00143 80 8 H 1S 0.03154 -0.09964 -0.02812 -0.06370 0.08253 81 2S 0.02282 -0.06374 -0.00943 -0.04920 0.07450 82 9 H 1S 0.02596 0.12772 0.05396 0.01222 -0.02410 83 2S 0.01218 0.10026 0.04357 0.00923 -0.01498 84 10 C 1S 0.01411 0.00512 0.00044 0.00002 -0.00885 85 2S -0.03012 -0.01132 -0.00052 0.00170 0.01673 86 2PX 0.01832 0.22945 0.07275 0.12344 0.12742 87 2PY 0.01119 -0.01040 0.01418 -0.14011 0.01431 88 2PZ -0.04237 0.10565 0.07136 -0.15627 -0.07852 89 3S -0.04062 -0.01693 -0.00841 0.00241 0.05382 90 3PX -0.00211 0.10348 0.03533 0.05631 0.06030 91 3PY 0.00921 0.00077 0.01008 -0.06576 0.03117 92 3PZ -0.02049 0.04037 0.02583 -0.07070 -0.02686 93 4XX -0.00244 -0.00087 0.00017 -0.00463 -0.00344 94 4YY 0.00211 -0.00103 0.00009 -0.00205 -0.00505 95 4ZZ 0.00062 0.00332 0.00082 0.00507 0.00687 96 4XY -0.00150 -0.00302 -0.00087 -0.00124 -0.00779 97 4XZ -0.00132 0.00828 0.00353 0.00200 -0.00168 98 4YZ 0.00352 -0.00013 -0.00056 0.00272 0.00142 99 11 H 1S -0.03184 -0.09949 -0.02819 -0.06365 -0.08255 100 2S -0.02302 -0.06364 -0.00946 -0.04916 -0.07452 101 12 H 1S -0.02561 0.12784 0.05390 0.01216 0.02399 102 2S -0.01191 0.10032 0.04355 0.00918 0.01487 103 13 H 1S 0.03398 -0.00342 -0.00877 0.01603 0.11253 104 2S 0.02849 -0.00152 -0.00535 0.01587 0.10981 105 14 H 1S -0.03400 -0.00323 -0.00880 0.01615 -0.11249 106 2S -0.02850 -0.00137 -0.00539 0.01598 -0.10977 107 15 C 1S -0.00008 -0.01983 0.02043 -0.00013 -0.00002 108 2S 0.00016 0.04352 -0.04013 0.00100 0.00005 109 2PX -0.00040 0.00890 0.29898 0.03911 0.00012 110 2PY 0.19149 -0.00048 0.00034 0.00004 -0.00995 111 2PZ 0.00065 0.19833 -0.06929 0.01119 -0.00003 112 3S 0.00020 0.05137 -0.05412 0.00645 0.00005 113 3PX -0.00016 -0.00566 0.10989 0.00773 0.00005 114 3PY 0.08925 -0.00022 0.00015 0.00001 0.00177 115 3PZ 0.00026 0.08657 -0.01960 0.01498 -0.00002 116 4XX 0.00004 0.00313 -0.02269 -0.00375 0.00000 117 4YY -0.00007 -0.01636 0.02992 0.00468 -0.00001 118 4ZZ 0.00004 0.01230 -0.00794 -0.00148 0.00001 119 4XY 0.00392 -0.00001 0.00000 0.00000 0.00211 120 4XZ 0.00001 0.00182 -0.00457 0.00025 0.00000 121 4YZ -0.00850 0.00001 0.00000 0.00000 0.00432 122 16 H 1S 0.00027 0.00142 -0.19582 -0.02667 -0.00005 123 2S 0.00018 -0.00862 -0.14788 -0.02502 -0.00005 124 17 H 1S 0.00037 0.12925 -0.03838 0.00243 0.00002 125 2S 0.00024 0.07777 -0.03202 -0.01649 0.00001 126 18 O 1S -0.01673 0.01268 -0.02336 -0.00420 -0.00043 127 2S 0.03640 -0.02834 0.05166 0.00897 0.00279 128 2PX 0.20251 0.12824 -0.15365 -0.02092 -0.04583 129 2PY -0.02964 0.00082 0.02232 -0.01394 0.02123 130 2PZ -0.12203 -0.05224 0.18944 0.04666 -0.05296 131 3S 0.08710 -0.04961 0.10483 0.01784 -0.00135 132 3PX 0.10932 0.07145 -0.08055 -0.01164 -0.03273 133 3PY -0.00784 0.00897 0.00843 -0.00964 0.01290 134 3PZ -0.05895 -0.02958 0.10558 0.03037 -0.03688 135 4XX 0.00010 0.00066 -0.00830 -0.00066 -0.00101 136 4YY -0.00227 0.00029 0.00207 -0.00072 0.00157 137 4ZZ -0.00538 0.00302 -0.00039 -0.00006 0.00122 138 4XY 0.00861 0.00643 -0.00493 -0.00083 -0.00145 139 4XZ 0.00198 -0.00354 0.00343 0.00036 -0.00144 140 4YZ -0.00512 -0.00043 0.00948 0.00241 -0.00199 141 19 O 1S 0.01685 0.01261 -0.02330 -0.00419 0.00048 142 2S -0.03667 -0.02818 0.05153 0.00894 -0.00288 143 2PX -0.20152 0.12908 -0.15428 -0.02100 0.04584 144 2PY -0.02964 -0.00060 -0.02263 0.01385 0.02094 145 2PZ 0.12125 -0.05272 0.18971 0.04669 0.05291 146 3S -0.08761 -0.04921 0.10452 0.01777 0.00114 147 3PX -0.10879 0.07190 -0.08090 -0.01168 0.03274 148 3PY -0.00788 -0.00889 -0.00858 0.00959 0.01272 149 3PZ 0.05852 -0.02982 0.10570 0.03038 0.03685 150 4XX -0.00007 0.00066 -0.00831 -0.00066 0.00100 151 4YY 0.00227 0.00028 0.00209 -0.00071 -0.00155 152 4ZZ 0.00539 0.00300 -0.00038 -0.00005 -0.00122 153 4XY 0.00857 -0.00646 0.00495 0.00084 -0.00145 154 4XZ -0.00200 -0.00353 0.00343 0.00036 0.00144 155 4YZ -0.00509 0.00045 -0.00949 -0.00241 -0.00199 156 20 C 1S -0.04336 -0.00839 0.00351 -0.00433 0.00572 157 2S 0.08678 0.02274 -0.01057 0.00808 -0.00808 158 2PX 0.13311 -0.09465 0.13140 0.02800 0.01136 159 2PY 0.07254 0.02187 -0.00083 -0.01148 -0.00251 160 2PZ -0.20061 0.03076 -0.16418 -0.02593 0.02542 161 3S 0.13913 0.00827 -0.01235 0.01687 -0.04806 162 3PX 0.03547 -0.03423 0.04732 0.00533 0.00370 163 3PY 0.00531 0.00615 -0.00329 0.00032 0.01922 164 3PZ -0.05299 0.00405 -0.06060 -0.00700 0.01611 165 4XX -0.01109 -0.00026 -0.00660 -0.00396 -0.00159 166 4YY 0.00183 -0.00046 0.00231 0.00138 0.00149 167 4ZZ 0.00418 -0.00122 0.00650 0.00176 0.00186 168 4XY 0.01346 -0.00071 0.00452 0.00022 0.00122 169 4XZ 0.00594 -0.00538 0.00276 0.00139 -0.00025 170 4YZ -0.02184 0.00211 -0.00455 -0.00011 0.00319 171 21 H 1S 0.18963 -0.01034 0.08981 0.01445 -0.01378 172 2S 0.14809 -0.01140 0.07299 0.00773 -0.00324 173 22 C 1S 0.04332 -0.00858 0.00363 -0.00431 -0.00571 174 2S -0.08666 0.02312 -0.01081 0.00805 0.00806 175 2PX -0.13395 -0.09409 0.13106 0.02797 -0.01144 176 2PY 0.07226 -0.02219 0.00114 0.01153 -0.00277 177 2PZ 0.20118 0.02995 -0.16359 -0.02586 -0.02555 178 3S -0.13906 0.00886 -0.01275 0.01679 0.04801 179 3PX -0.03576 -0.03408 0.04722 0.00533 -0.00374 180 3PY 0.00522 -0.00616 0.00334 -0.00033 0.01915 181 3PZ 0.05314 0.00383 -0.06043 -0.00699 -0.01615 182 4XX 0.01110 -0.00030 -0.00657 -0.00395 0.00160 183 4YY -0.00181 -0.00045 0.00230 0.00138 -0.00150 184 4ZZ -0.00422 -0.00121 0.00649 0.00175 -0.00184 185 4XY 0.01348 0.00066 -0.00449 -0.00022 0.00121 186 4XZ -0.00595 -0.00536 0.00273 0.00138 0.00025 187 4YZ -0.02187 -0.00202 0.00449 0.00011 0.00320 188 23 H 1S -0.18991 -0.00958 0.08927 0.01439 0.01392 189 2S -0.14834 -0.01080 0.07256 0.00767 0.00336 31 32 33 34 35 O O O O O Eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 1 1 C 1S -0.00340 -0.00257 0.00623 -0.00441 -0.00779 2 2S 0.00585 0.00658 -0.01854 0.01273 0.01956 3 2PX 0.00258 -0.01293 0.05243 -0.01321 0.09603 4 2PY 0.01280 -0.05046 0.13678 -0.05861 -0.02138 5 2PZ 0.01552 0.03911 0.03087 -0.01267 0.06734 6 3S 0.01608 0.01085 0.01223 -0.01659 0.01464 7 3PX 0.00162 0.01054 0.05386 -0.02955 0.05666 8 3PY 0.00480 -0.00967 0.01683 -0.00961 -0.00987 9 3PZ 0.00692 -0.01470 0.01456 -0.00028 0.04228 10 4XX -0.00094 0.00034 -0.00514 0.00164 0.00136 11 4YY 0.00196 -0.00346 0.00662 -0.00264 -0.00411 12 4ZZ -0.00150 0.00076 -0.00026 -0.00010 -0.00218 13 4XY -0.00435 0.00588 -0.00129 0.00025 -0.00135 14 4XZ -0.00133 -0.00137 0.00402 -0.00234 -0.00624 15 4YZ 0.00223 -0.01022 -0.00122 0.00048 -0.00250 16 2 H 1S 0.01382 -0.03211 0.07865 -0.03230 -0.02012 17 2S 0.01005 -0.03593 0.08719 -0.02899 -0.02223 18 3 C 1S -0.00999 0.01763 0.01082 -0.00561 -0.00512 19 2S 0.02443 -0.04015 -0.02194 0.00832 0.01109 20 2PX -0.02178 0.07880 0.05003 -0.02597 0.06468 21 2PY -0.11440 0.19130 0.00072 0.00037 0.08214 22 2PZ 0.06216 -0.09322 -0.01739 0.01607 0.08552 23 3S 0.01837 -0.06649 -0.07767 0.05445 0.01064 24 3PX -0.00346 0.03124 0.03151 -0.02536 0.03992 25 3PY -0.03868 0.05039 0.01269 -0.00309 0.03213 26 3PZ 0.02363 -0.02971 -0.01971 0.01894 0.04545 27 4XX -0.00311 0.00315 -0.00321 0.00086 -0.00326 28 4YY 0.00326 -0.00571 0.00484 -0.00223 -0.00106 29 4ZZ -0.00360 0.00916 0.00062 -0.00079 0.00377 30 4XY -0.00094 0.00115 0.00197 -0.00123 -0.00182 31 4XZ 0.00264 -0.00609 0.00205 -0.00113 -0.00290 32 4YZ 0.00077 -0.00279 0.00018 0.00079 -0.00156 33 4 C 1S -0.00999 0.01764 -0.01084 0.00563 -0.00510 34 2S 0.02442 -0.04016 0.02196 -0.00835 0.01106 35 2PX -0.02171 0.07893 -0.05001 0.02586 0.06476 36 2PY 0.11435 -0.19122 0.00067 0.00053 -0.08216 37 2PZ 0.06205 -0.09345 0.01749 -0.01625 0.08540 38 3S 0.01832 -0.06649 0.07772 -0.05447 0.01053 39 3PX -0.00345 0.03126 -0.03149 0.02529 0.03998 40 3PY 0.03860 -0.05037 0.01265 -0.00302 -0.03214 41 3PZ 0.02359 -0.02977 0.01977 -0.01904 0.04537 42 4XX -0.00311 0.00315 0.00321 -0.00085 -0.00326 43 4YY 0.00326 -0.00571 -0.00484 0.00223 -0.00106 44 4ZZ -0.00360 0.00916 -0.00062 0.00079 0.00378 45 4XY 0.00093 -0.00115 0.00197 -0.00123 0.00182 46 4XZ 0.00265 -0.00609 -0.00205 0.00113 -0.00290 47 4YZ -0.00076 0.00278 0.00017 0.00079 0.00156 48 5 C 1S -0.00337 -0.00255 -0.00622 0.00442 -0.00777 49 2S 0.00579 0.00653 0.01853 -0.01275 0.01952 50 2PX 0.00243 -0.01305 -0.05238 0.01306 0.09596 51 2PY -0.01300 0.05032 0.13676 -0.05865 0.02128 52 2PZ 0.01546 0.03911 -0.03078 0.01254 0.06727 53 3S 0.01604 0.01078 -0.01228 0.01657 0.01465 54 3PX 0.00154 0.01048 -0.05382 0.02944 0.05668 55 3PY -0.00481 0.00965 0.01681 -0.00959 0.00986 56 3PZ 0.00693 -0.01471 -0.01454 0.00022 0.04223 57 4XX -0.00094 0.00035 0.00515 -0.00165 0.00137 58 4YY 0.00197 -0.00347 -0.00662 0.00265 -0.00410 59 4ZZ -0.00151 0.00077 0.00026 0.00010 -0.00218 60 4XY 0.00435 -0.00588 -0.00128 0.00025 0.00136 61 4XZ -0.00133 -0.00138 -0.00402 0.00235 -0.00624 62 4YZ -0.00222 0.01022 -0.00123 0.00048 0.00249 63 6 H 1S 0.01393 -0.03205 -0.07864 0.03233 -0.02008 64 2S 0.01018 -0.03587 -0.08718 0.02904 -0.02219 65 7 C 1S 0.00305 -0.02069 0.00249 -0.00130 -0.00272 66 2S -0.00755 0.04517 0.00034 0.00385 0.00792 67 2PX -0.08116 0.04531 0.15603 -0.08132 -0.08076 68 2PY 0.07394 -0.21886 0.01053 -0.00262 0.04214 69 2PZ 0.00723 -0.16437 0.09243 -0.04256 -0.06566 70 3S -0.00367 0.08487 -0.04624 -0.00040 -0.00105 71 3PX -0.03270 0.01867 0.06144 -0.02237 -0.03267 72 3PY 0.03465 -0.09031 0.04182 -0.01346 0.01866 73 3PZ 0.01607 -0.08317 0.06036 -0.02681 -0.02498 74 4XX 0.00434 -0.01049 -0.00122 0.00087 0.00329 75 4YY -0.00171 0.00682 0.00236 -0.00078 -0.00059 76 4ZZ -0.00109 -0.00219 0.00011 -0.00014 -0.00285 77 4XY -0.00072 0.00053 0.01121 -0.00584 -0.00004 78 4XZ -0.00448 -0.00226 0.00668 -0.00431 -0.00979 79 4YZ -0.00023 -0.00022 0.00379 -0.00185 -0.00003 80 8 H 1S 0.06085 -0.08557 -0.08471 0.04643 0.05431 81 2S 0.04164 -0.08613 -0.09766 0.06854 0.05677 82 9 H 1S -0.02003 -0.07968 0.11104 -0.05644 -0.05830 83 2S -0.02530 -0.07531 0.09573 -0.05356 -0.06189 84 10 C 1S 0.00306 -0.02069 -0.00248 0.00130 -0.00273 85 2S -0.00755 0.04516 -0.00036 -0.00386 0.00794 86 2PX -0.08130 0.04508 -0.15610 0.08148 -0.08065 87 2PY -0.07397 0.21897 0.01037 -0.00251 -0.04212 88 2PZ 0.00722 -0.16423 -0.09244 0.04267 -0.06554 89 3S -0.00376 0.08485 0.04620 0.00040 -0.00099 90 3PX -0.03280 0.01858 -0.06146 0.02243 -0.03267 91 3PY -0.03470 0.09035 0.04177 -0.01342 -0.01869 92 3PZ 0.01611 -0.08312 -0.06035 0.02685 -0.02488 93 4XX 0.00435 -0.01048 0.00123 -0.00088 0.00330 94 4YY -0.00171 0.00682 -0.00237 0.00079 -0.00059 95 4ZZ -0.00110 -0.00220 -0.00012 0.00014 -0.00286 96 4XY 0.00073 -0.00052 0.01122 -0.00584 0.00004 97 4XZ -0.00447 -0.00227 -0.00668 0.00433 -0.00977 98 4YZ 0.00023 0.00023 0.00379 -0.00185 0.00002 99 11 H 1S 0.06094 -0.08542 0.08483 -0.04656 0.05428 100 2S 0.04169 -0.08599 0.09779 -0.06867 0.05665 101 12 H 1S -0.02006 -0.07980 -0.11103 0.05653 -0.05816 102 2S -0.02534 -0.07541 -0.09573 0.05366 -0.06178 103 13 H 1S -0.06121 0.11464 0.01197 -0.01068 0.01678 104 2S -0.05787 0.11955 0.00970 -0.00877 0.01663 105 14 H 1S -0.06109 0.11471 -0.01200 0.01066 0.01681 106 2S -0.05776 0.11963 -0.00973 0.00875 0.01666 107 15 C 1S -0.03129 -0.01592 0.00002 0.00000 0.02087 108 2S 0.07639 0.03963 -0.00004 0.00001 -0.05255 109 2PX 0.15454 0.07162 -0.00007 -0.00006 0.06503 110 2PY -0.00006 -0.00003 -0.06905 -0.17978 -0.00019 111 2PZ -0.01797 0.00016 -0.00002 -0.00018 0.17947 112 3S 0.08255 0.04561 -0.00004 0.00002 -0.06790 113 3PX 0.06705 0.03035 -0.00003 -0.00001 0.00653 114 3PY -0.00001 -0.00001 -0.02100 -0.00553 -0.00002 115 3PZ -0.02674 0.00026 -0.00001 -0.00003 0.04819 116 4XX -0.00402 -0.00157 0.00000 0.00001 -0.01842 117 4YY -0.01126 -0.00388 0.00001 -0.00001 0.00293 118 4ZZ 0.01304 0.00461 -0.00001 -0.00001 0.01775 119 4XY 0.00000 0.00000 -0.01650 -0.01812 -0.00001 120 4XZ -0.00786 -0.00305 0.00000 -0.00001 0.00389 121 4YZ -0.00001 -0.00001 -0.00763 0.01713 0.00001 122 16 H 1S -0.05868 -0.02636 0.00003 0.00007 -0.10324 123 2S -0.06681 -0.02976 0.00003 0.00007 -0.09889 124 17 H 1S 0.05620 0.02392 -0.00002 -0.00010 0.12004 125 2S 0.05454 0.01113 -0.00001 -0.00011 0.15192 126 18 O 1S 0.03753 0.01426 0.01755 0.03613 -0.01838 127 2S -0.07466 -0.02609 -0.03954 -0.07274 0.03588 128 2PX 0.04362 0.02397 0.17528 0.06752 -0.13863 129 2PY 0.20906 0.08347 0.09678 0.41186 -0.10572 130 2PZ -0.11680 -0.03171 0.20968 -0.03309 -0.09809 131 3S -0.17868 -0.07435 -0.06324 -0.13349 0.08439 132 3PX 0.02997 0.01452 0.12777 0.04962 -0.09598 133 3PY 0.12853 0.05040 0.06163 0.27494 -0.06899 134 3PZ -0.07697 -0.02158 0.13964 -0.02367 -0.06042 135 4XX -0.00403 -0.00040 0.00513 -0.00060 -0.01004 136 4YY 0.01543 0.00641 0.00347 0.02029 -0.00696 137 4ZZ 0.00532 0.00242 -0.00345 -0.00182 0.00747 138 4XY 0.00010 -0.00003 0.00860 0.00813 -0.00210 139 4XZ -0.00067 -0.00041 0.00243 -0.00199 -0.00135 140 4YZ -0.00248 0.00081 0.00771 -0.00314 -0.00641 141 19 O 1S 0.03750 0.01424 -0.01758 -0.03613 -0.01843 142 2S -0.07460 -0.02606 0.03960 0.07275 0.03600 143 2PX 0.04362 0.02388 -0.17529 -0.06743 -0.13851 144 2PY -0.20876 -0.08336 0.09706 0.41178 0.10641 145 2PZ -0.11699 -0.03188 -0.20955 0.03359 -0.09772 146 3S -0.17855 -0.07430 0.06336 0.13352 0.08458 147 3PX 0.02996 0.01445 -0.12778 -0.04956 -0.09591 148 3PY -0.12834 -0.05033 0.06181 0.27488 0.06946 149 3PZ -0.07709 -0.02169 -0.13954 0.02400 -0.06016 150 4XX -0.00403 -0.00041 -0.00513 0.00061 -0.01003 151 4YY 0.01541 0.00641 -0.00348 -0.02029 -0.00700 152 4ZZ 0.00533 0.00242 0.00345 0.00180 0.00748 153 4XY -0.00010 0.00003 0.00860 0.00813 0.00211 154 4XZ -0.00067 -0.00041 -0.00242 0.00199 -0.00135 155 4YZ 0.00249 -0.00080 0.00771 -0.00317 0.00639 156 20 C 1S 0.01690 0.00694 0.01727 0.03095 -0.00024 157 2S -0.03771 -0.01691 -0.03513 -0.07035 0.00345 158 2PX -0.11956 -0.02820 -0.05562 0.07448 -0.12385 159 2PY 0.23112 0.11831 -0.00844 0.00367 -0.18246 160 2PZ -0.09953 -0.03292 -0.08245 -0.04463 -0.12773 161 3S -0.05891 -0.02342 -0.07136 -0.10616 0.00150 162 3PX -0.05942 -0.01765 -0.05559 -0.00849 -0.08673 163 3PY 0.05972 0.02881 0.01926 0.05223 -0.05860 164 3PZ -0.04601 -0.00578 -0.03757 0.01257 -0.08086 165 4XX 0.01016 0.00359 0.00611 -0.00543 0.00038 166 4YY -0.00909 -0.00439 0.00395 0.01151 0.00544 167 4ZZ 0.00694 0.00473 -0.00790 -0.00273 -0.00896 168 4XY 0.00674 0.00170 -0.00605 -0.00331 0.00188 169 4XZ -0.00731 -0.00269 0.00250 0.00899 0.00648 170 4YZ -0.00407 -0.00262 -0.00411 0.00351 0.00621 171 21 H 1S 0.10331 0.05197 0.00690 -0.00523 -0.04078 172 2S 0.09580 0.05555 0.01349 0.00964 -0.05588 173 22 C 1S 0.01688 0.00694 -0.01727 -0.03095 -0.00031 174 2S -0.03766 -0.01689 0.03514 0.07036 0.00361 175 2PX -0.11955 -0.02818 0.05562 -0.07418 -0.12399 176 2PY -0.23104 -0.11828 -0.00828 0.00344 0.18256 177 2PZ -0.09964 -0.03295 0.08243 0.04484 -0.12757 178 3S -0.05881 -0.02340 0.07138 0.10617 0.00171 179 3PX -0.05941 -0.01763 0.05558 0.00869 -0.08672 180 3PY -0.05964 -0.02880 0.01929 0.05218 0.05868 181 3PZ -0.04601 -0.00578 0.03758 -0.01241 -0.08090 182 4XX 0.01016 0.00359 -0.00613 0.00543 0.00040 183 4YY -0.00909 -0.00439 -0.00394 -0.01152 0.00543 184 4ZZ 0.00694 0.00473 0.00789 0.00275 -0.00898 185 4XY -0.00675 -0.00170 -0.00605 -0.00329 -0.00188 186 4XZ -0.00733 -0.00269 -0.00250 -0.00900 0.00647 187 4YZ 0.00406 0.00261 -0.00413 0.00351 -0.00619 188 23 H 1S 0.10330 0.05195 -0.00694 0.00527 -0.04082 189 2S 0.09581 0.05553 -0.01355 -0.00958 -0.05596 36 37 38 39 40 O O O O O Eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 1 1 C 1S 0.01044 0.00119 0.00071 0.01249 0.01316 2 2S -0.02698 0.00312 -0.00763 -0.02322 -0.02805 3 2PX 0.08845 -0.10028 -0.06208 0.12500 0.25651 4 2PY 0.05368 -0.02368 0.18182 0.07742 0.08083 5 2PZ -0.10171 0.23184 -0.05556 0.04040 0.16005 6 3S -0.02202 -0.05080 0.02050 -0.06297 -0.04164 7 3PX 0.04262 -0.04289 -0.02758 0.07267 0.19397 8 3PY 0.01139 0.02964 0.04898 0.05956 0.02282 9 3PZ -0.03863 0.09634 -0.02293 0.03566 0.14714 10 4XX 0.00064 -0.00141 -0.00777 0.01108 0.00719 11 4YY 0.00226 -0.00268 0.02072 0.00379 0.00185 12 4ZZ -0.00156 0.00579 -0.00930 -0.01078 -0.00811 13 4XY -0.00278 0.00455 -0.00177 -0.00378 -0.00204 14 4XZ 0.00615 0.00381 0.00469 0.00194 -0.00295 15 4YZ 0.00326 -0.00689 -0.00266 -0.00446 -0.00138 16 2 H 1S 0.02697 -0.02569 0.15223 0.03720 0.02194 17 2S 0.04169 -0.03580 0.16876 0.04305 0.05199 18 3 C 1S 0.00477 0.00273 -0.00196 -0.01121 -0.00591 19 2S -0.00547 -0.01589 0.00790 0.02349 0.01970 20 2PX -0.04991 0.14862 -0.00071 0.19337 0.11913 21 2PY 0.00436 -0.01651 -0.21059 -0.00891 0.02868 22 2PZ 0.05512 -0.12130 -0.02513 0.20519 0.15079 23 3S -0.04961 0.07021 -0.00321 0.05558 -0.04879 24 3PX -0.00357 0.02665 0.00323 0.12746 0.12039 25 3PY 0.02030 -0.04052 -0.07793 0.00525 0.07357 26 3PZ 0.00500 -0.00323 -0.02234 0.13576 0.09118 27 4XX -0.00022 -0.00152 -0.00351 -0.00665 -0.01019 28 4YY 0.00207 -0.00040 0.00856 0.00362 0.00345 29 4ZZ -0.00243 0.00732 -0.00763 0.00066 0.00538 30 4XY -0.00501 0.01190 -0.00292 -0.00790 0.00668 31 4XZ 0.00311 -0.00451 0.00649 0.00104 0.00071 32 4YZ 0.00530 -0.00993 0.00311 -0.00356 0.01175 33 4 C 1S -0.00476 -0.00272 -0.00197 -0.01119 0.00590 34 2S 0.00545 0.01588 0.00792 0.02345 -0.01962 35 2PX 0.04972 -0.14857 -0.00104 0.19351 -0.12017 36 2PY 0.00458 -0.01682 0.21058 0.00888 0.02885 37 2PZ -0.05530 0.12133 -0.02484 0.20513 -0.15148 38 3S 0.04961 -0.07021 -0.00326 0.05547 0.04896 39 3PX 0.00346 -0.02661 0.00313 0.12754 -0.12125 40 3PY 0.02037 -0.04060 0.07789 -0.00529 0.07361 41 3PZ -0.00510 0.00323 -0.02228 0.13572 -0.09166 42 4XX 0.00023 0.00152 -0.00351 -0.00666 0.01018 43 4YY -0.00208 0.00041 0.00856 0.00363 -0.00345 44 4ZZ 0.00242 -0.00732 -0.00765 0.00067 -0.00535 45 4XY -0.00501 0.01190 0.00293 0.00789 0.00666 46 4XZ -0.00311 0.00451 0.00650 0.00105 -0.00072 47 4YZ 0.00529 -0.00992 -0.00311 0.00356 0.01172 48 5 C 1S -0.01043 -0.00117 0.00073 0.01248 -0.01316 49 2S 0.02696 -0.00314 -0.00766 -0.02321 0.02814 50 2PX -0.08865 0.10030 -0.06186 0.12502 -0.25634 51 2PY 0.05348 -0.02331 -0.18181 -0.07744 0.08081 52 2PZ 0.10154 -0.23181 -0.05606 0.04049 -0.15985 53 3S 0.02197 0.05073 0.02049 -0.06284 0.04125 54 3PX -0.04273 0.04287 -0.02751 0.07269 -0.19392 55 3PY 0.01133 0.02978 -0.04895 -0.05952 0.02262 56 3PZ 0.03854 -0.09630 -0.02312 0.03571 -0.14687 57 4XX -0.00064 0.00142 -0.00777 0.01107 -0.00727 58 4YY -0.00225 0.00267 0.02072 0.00379 -0.00183 59 4ZZ 0.00156 -0.00578 -0.00930 -0.01078 0.00814 60 4XY -0.00277 0.00456 0.00177 0.00378 -0.00203 61 4XZ -0.00614 -0.00381 0.00469 0.00194 0.00291 62 4YZ 0.00326 -0.00689 0.00268 0.00448 -0.00138 63 6 H 1S -0.02687 0.02554 0.15225 0.03723 -0.02184 64 2S -0.04158 0.03564 0.16880 0.04310 -0.05189 65 7 C 1S 0.00999 -0.00302 -0.00650 0.00205 0.00748 66 2S -0.02396 0.00984 0.01912 -0.00734 -0.00924 67 2PX 0.14197 0.16963 0.00764 -0.05496 -0.07887 68 2PY -0.01382 0.01063 -0.27372 -0.09273 0.01318 69 2PZ 0.17310 -0.18144 0.03415 0.01725 -0.03526 70 3S -0.05244 0.02787 0.00795 -0.01557 -0.09894 71 3PX 0.07499 0.08638 0.00324 -0.01728 -0.04009 72 3PY -0.01217 -0.00202 -0.13289 -0.06114 0.01254 73 3PZ 0.06064 -0.11421 0.03272 -0.01017 -0.01899 74 4XX 0.00130 -0.00941 -0.00761 0.00246 0.00618 75 4YY 0.00038 0.00084 0.01219 0.00278 0.00400 76 4ZZ 0.00065 0.00559 -0.00679 -0.00717 -0.00915 77 4XY 0.00982 0.01124 0.00067 0.00033 -0.00312 78 4XZ 0.00983 0.00253 0.00308 -0.00570 -0.01278 79 4YZ 0.01005 -0.01133 -0.00382 -0.00203 -0.00325 80 8 H 1S -0.06161 -0.13916 -0.06458 0.01829 0.06719 81 2S -0.01797 -0.12495 -0.06749 0.04703 0.11837 82 9 H 1S 0.14066 -0.00336 -0.03765 -0.04872 -0.08663 83 2S 0.14967 0.00231 -0.04299 -0.04226 -0.10196 84 10 C 1S -0.00999 0.00303 -0.00649 0.00204 -0.00756 85 2S 0.02397 -0.00987 0.01909 -0.00731 0.00942 86 2PX -0.14188 -0.16962 0.00744 -0.05503 0.07893 87 2PY -0.01357 0.01015 0.27372 0.09269 0.01324 88 2PZ -0.17305 0.18140 0.03464 0.01720 0.03499 89 3S 0.05246 -0.02789 0.00790 -0.01560 0.09919 90 3PX -0.07496 -0.08639 0.00316 -0.01735 0.04017 91 3PY -0.01207 -0.00228 0.13289 0.06110 0.01256 92 3PZ -0.06061 0.11416 0.03296 -0.01012 0.01878 93 4XX -0.00130 0.00941 -0.00759 0.00246 -0.00621 94 4YY -0.00038 -0.00084 0.01218 0.00278 -0.00398 95 4ZZ -0.00065 -0.00559 -0.00679 -0.00717 0.00914 96 4XY 0.00982 0.01124 -0.00067 -0.00033 -0.00312 97 4XZ -0.00981 -0.00251 0.00308 -0.00570 0.01275 98 4YZ 0.01005 -0.01133 0.00382 0.00204 -0.00325 99 11 H 1S 0.06158 0.13918 -0.06443 0.01832 -0.06723 100 2S 0.01793 0.12496 -0.06731 0.04701 -0.11827 101 12 H 1S -0.14063 0.00350 -0.03757 -0.04878 0.08651 102 2S -0.14964 -0.00215 -0.04291 -0.04236 0.10167 103 13 H 1S -0.05623 0.12078 -0.06919 -0.02894 -0.02585 104 2S -0.06636 0.15119 -0.08100 -0.03235 -0.05063 105 14 H 1S 0.05619 -0.12071 -0.06938 -0.02887 0.02584 106 2S 0.06631 -0.15112 -0.08122 -0.03227 0.05062 107 15 C 1S 0.00000 -0.00001 0.00484 -0.00072 0.00003 108 2S -0.00001 0.00002 -0.01384 0.00373 -0.00006 109 2PX 0.00002 -0.00002 0.03283 -0.07144 -0.00026 110 2PY -0.01498 0.00166 -0.00002 0.00004 0.00727 111 2PZ 0.00004 -0.00008 0.08196 -0.11324 -0.00011 112 3S -0.00001 0.00002 -0.01437 0.00066 -0.00013 113 3PX 0.00001 0.00000 0.00506 -0.00274 -0.00005 114 3PY 0.01074 0.00629 -0.00001 0.00002 0.01237 115 3PZ 0.00002 -0.00002 0.02067 -0.01321 0.00019 116 4XX -0.00001 0.00001 -0.00861 0.01578 0.00007 117 4YY -0.00001 0.00000 -0.00006 0.00385 0.00001 118 4ZZ 0.00001 -0.00001 0.00936 -0.02004 -0.00007 119 4XY 0.00913 0.00345 0.00000 0.00001 0.00582 120 4XZ 0.00000 0.00000 0.00053 0.00060 0.00000 121 4YZ 0.01718 0.00727 -0.00001 0.00002 0.00599 122 16 H 1S -0.00003 0.00004 -0.04717 0.08541 0.00033 123 2S -0.00002 0.00004 -0.05044 0.11073 0.00051 124 17 H 1S 0.00003 -0.00007 0.05915 -0.10842 -0.00032 125 2S 0.00002 -0.00009 0.07279 -0.14169 -0.00058 126 18 O 1S 0.00438 0.00152 -0.00621 0.00386 -0.00234 127 2S -0.00428 -0.00463 0.01234 -0.00699 0.00184 128 2PX -0.17423 -0.06312 -0.06111 0.10714 -0.07119 129 2PY 0.09812 0.05446 -0.03249 0.00041 0.00148 130 2PZ -0.24704 -0.11955 -0.06056 0.16841 -0.07387 131 3S -0.03602 0.00559 0.02749 -0.02263 0.02618 132 3PX -0.13318 -0.04300 -0.04357 0.07745 -0.05999 133 3PY 0.06143 0.03938 -0.02186 -0.00021 0.00647 134 3PZ -0.16753 -0.08411 -0.04201 0.12555 -0.06554 135 4XX -0.00450 -0.00312 -0.00401 0.00661 0.00114 136 4YY 0.00625 0.00197 -0.00166 0.00056 -0.00072 137 4ZZ 0.00321 0.00022 0.00221 -0.00374 -0.00435 138 4XY -0.00616 -0.00148 -0.00085 0.00285 -0.00242 139 4XZ -0.00109 -0.00036 -0.00081 0.00132 0.00043 140 4YZ -0.01006 -0.00527 -0.00312 0.00633 -0.00286 141 19 O 1S -0.00439 -0.00151 -0.00621 0.00387 0.00230 142 2S 0.00430 0.00461 0.01234 -0.00699 -0.00181 143 2PX 0.17412 0.06320 -0.06120 0.10728 0.07248 144 2PY 0.09801 0.05432 0.03247 -0.00045 0.00162 145 2PZ 0.24707 0.11975 -0.06066 0.16864 0.07540 146 3S 0.03608 -0.00565 0.02748 -0.02268 -0.02576 147 3PX 0.13311 0.04306 -0.04365 0.07754 0.06105 148 3PY 0.06136 0.03930 0.02184 0.00020 0.00651 149 3PZ 0.16754 0.08425 -0.04208 0.12571 0.06677 150 4XX 0.00450 0.00313 -0.00401 0.00662 -0.00116 151 4YY -0.00624 -0.00196 -0.00166 0.00057 0.00070 152 4ZZ -0.00322 -0.00023 0.00221 -0.00374 0.00433 153 4XY -0.00616 -0.00148 0.00085 -0.00285 -0.00247 154 4XZ 0.00109 0.00036 -0.00081 0.00132 -0.00043 155 4YZ -0.01006 -0.00528 0.00312 -0.00634 -0.00289 156 20 C 1S -0.00396 -0.00533 0.00346 -0.01309 -0.00042 157 2S 0.01443 0.00846 -0.00540 0.03295 0.00352 158 2PX 0.06827 0.04153 -0.04077 0.03638 -0.07602 159 2PY 0.02126 0.01546 -0.07049 0.02277 0.01327 160 2PZ 0.03289 0.00483 -0.01755 -0.00904 -0.10194 161 3S -0.03881 0.03300 -0.01009 0.03758 0.00140 162 3PX 0.06163 0.01583 -0.02912 0.01482 -0.08095 163 3PY 0.04193 0.00389 -0.02061 0.01827 -0.01826 164 3PZ 0.00485 0.02487 -0.01763 0.00810 -0.07102 165 4XX -0.01179 -0.00671 0.00324 -0.01369 -0.00971 166 4YY 0.00249 0.00148 0.00236 0.00225 0.00211 167 4ZZ 0.00724 0.00411 -0.00537 0.00947 0.00518 168 4XY 0.00318 0.00175 0.00108 0.00084 -0.00513 169 4XZ -0.00162 0.00018 0.00258 -0.00409 -0.00506 170 4YZ 0.00352 0.00071 0.00252 -0.00145 -0.00737 171 21 H 1S 0.01308 0.01733 -0.03249 0.04368 0.06516 172 2S 0.00240 0.01920 -0.03080 0.03402 0.07020 173 22 C 1S 0.00396 0.00532 0.00345 -0.01308 0.00052 174 2S -0.01442 -0.00844 -0.00537 0.03295 -0.00369 175 2PX -0.06826 -0.04142 -0.04075 0.03639 0.07464 176 2PY 0.02136 0.01532 0.07049 -0.02275 0.01377 177 2PZ -0.03283 -0.00478 -0.01750 -0.00904 0.10086 178 3S 0.03884 -0.03295 -0.01005 0.03750 -0.00215 179 3PX -0.06159 -0.01575 -0.02907 0.01481 0.08011 180 3PY 0.04195 0.00387 0.02063 -0.01829 -0.01782 181 3PZ -0.00481 -0.02482 -0.01761 0.00804 0.07022 182 4XX 0.01180 0.00670 0.00323 -0.01368 0.00964 183 4YY -0.00249 -0.00149 0.00236 0.00225 -0.00209 184 4ZZ -0.00725 -0.00410 -0.00537 0.00947 -0.00512 185 4XY 0.00319 0.00175 -0.00108 -0.00084 -0.00520 186 4XZ 0.00162 -0.00018 0.00258 -0.00409 0.00503 187 4YZ 0.00352 0.00072 -0.00251 0.00145 -0.00745 188 23 H 1S -0.01316 -0.01726 -0.03248 0.04364 -0.06503 189 2S -0.00247 -0.01912 -0.03078 0.03395 -0.06984 41 42 43 44 45 O V V V V Eigenvalues -- -0.18560 -0.00698 0.01018 0.08377 0.11232 1 1 C 1S 0.00477 0.02869 0.00888 0.02361 -0.04188 2 2S -0.02232 -0.05160 -0.04396 -0.04891 0.06231 3 2PX -0.03623 0.29276 0.00852 0.00128 -0.03370 4 2PY -0.00612 0.09308 0.01704 -0.07475 0.08539 5 2PZ -0.02514 0.18151 0.01220 0.00257 -0.01073 6 3S 0.04315 -0.21395 0.08526 -0.26259 0.59790 7 3PX -0.01448 0.37268 0.00237 -0.00403 -0.12791 8 3PY -0.03916 0.10319 -0.02676 -0.16913 0.23998 9 3PZ -0.04427 0.21526 0.03799 0.04875 0.06936 10 4XX 0.01129 -0.00023 0.01994 -0.00062 -0.00327 11 4YY -0.00294 0.00196 -0.00423 0.00823 -0.00911 12 4ZZ -0.00574 0.00750 -0.01351 -0.00332 0.00294 13 4XY 0.00115 0.00500 0.00006 -0.00252 0.00056 14 4XZ 0.00523 0.00382 0.00881 0.00655 0.00084 15 4YZ -0.00006 0.00467 0.00029 -0.00383 -0.00171 16 2 H 1S -0.01297 0.01340 -0.01333 0.02886 -0.02887 17 2S -0.00672 0.05563 -0.01283 0.42855 -0.62110 18 3 C 1S 0.00193 -0.00459 -0.00664 0.02283 -0.02044 19 2S -0.00977 0.00462 0.01379 -0.05093 0.02315 20 2PX 0.15393 -0.12089 0.20311 -0.03987 0.07619 21 2PY 0.02339 -0.03532 0.00577 -0.03600 0.05717 22 2PZ 0.11310 -0.10350 0.15753 0.02653 -0.09758 23 3S -0.02483 0.03359 -0.00373 -0.24321 0.42080 24 3PX 0.12959 -0.17341 0.29983 -0.08822 0.15495 25 3PY 0.00738 -0.02163 0.06007 -0.06199 0.11739 26 3PZ 0.08435 -0.15027 0.17011 0.09420 -0.19311 27 4XX 0.00249 -0.01610 -0.00016 -0.00056 0.00122 28 4YY -0.00187 0.00378 -0.00174 -0.00386 -0.00098 29 4ZZ -0.00267 0.00942 -0.00073 0.00527 -0.00295 30 4XY -0.00494 0.00826 0.01077 0.00493 -0.00732 31 4XZ 0.00085 0.00539 0.00101 -0.00229 0.00122 32 4YZ -0.00555 0.01371 0.00908 -0.00596 0.00807 33 4 C 1S 0.00197 -0.00461 0.00661 0.02284 -0.02046 34 2S -0.00992 0.00468 -0.01374 -0.05094 0.02319 35 2PX 0.15308 -0.11992 -0.20377 -0.03995 0.07626 36 2PY -0.02321 0.03531 0.00595 0.03599 -0.05709 37 2PZ 0.11202 -0.10272 -0.15806 0.02650 -0.09759 38 3S -0.02435 0.03346 0.00408 -0.24343 0.42091 39 3PX 0.12863 -0.17199 -0.30083 -0.08829 0.15520 40 3PY -0.00683 0.02133 0.06012 0.06189 -0.11736 41 3PZ 0.08374 -0.14951 -0.17091 0.09407 -0.19310 42 4XX 0.00255 -0.01610 0.00005 -0.00056 0.00123 43 4YY -0.00189 0.00378 0.00176 -0.00387 -0.00097 44 4ZZ -0.00270 0.00940 0.00079 0.00528 -0.00296 45 4XY 0.00499 -0.00833 0.01072 -0.00493 0.00732 46 4XZ 0.00085 0.00540 -0.00097 -0.00230 0.00122 47 4YZ 0.00563 -0.01376 0.00901 0.00595 -0.00807 48 5 C 1S 0.00467 0.02869 -0.00872 0.02361 -0.04189 49 2S -0.02210 -0.05178 0.04368 -0.04894 0.06233 50 2PX -0.03792 0.29294 -0.00691 0.00134 -0.03383 51 2PY 0.00666 -0.09321 0.01652 0.07473 -0.08532 52 2PZ -0.02616 0.18156 -0.01116 0.00267 -0.01090 53 3S 0.04336 -0.21310 -0.08652 -0.26241 0.59806 54 3PX -0.01589 0.37281 -0.00016 -0.00392 -0.12824 55 3PY 0.03924 -0.10304 -0.02739 0.16921 -0.23982 56 3PZ -0.04521 0.21543 -0.03664 0.04896 0.06919 57 4XX 0.01123 -0.00013 -0.01992 -0.00063 -0.00326 58 4YY -0.00295 0.00193 0.00423 0.00823 -0.00911 59 4ZZ -0.00568 0.00742 0.01355 -0.00331 0.00293 60 4XY -0.00116 -0.00501 0.00003 0.00251 -0.00055 61 4XZ 0.00524 0.00387 -0.00877 0.00656 0.00083 62 4YZ 0.00006 -0.00467 0.00025 0.00384 0.00171 63 6 H 1S -0.01310 0.01330 0.01336 0.02886 -0.02885 64 2S -0.00707 0.05548 0.01300 0.42861 -0.62093 65 7 C 1S 0.01159 -0.01415 0.01539 0.05242 0.00916 66 2S -0.02708 0.02568 -0.03223 -0.07736 -0.00296 67 2PX -0.00766 0.01034 -0.02044 0.09419 0.10178 68 2PY 0.00758 -0.01781 -0.02734 -0.05151 -0.02523 69 2PZ 0.04296 -0.02646 0.05409 -0.08101 0.00525 70 3S -0.03953 0.13027 -0.14353 -0.73836 -0.26413 71 3PX -0.01349 0.01237 -0.05376 0.18147 0.21125 72 3PY 0.00265 0.01366 -0.04797 -0.19726 -0.15822 73 3PZ 0.03371 -0.02004 0.04196 -0.16130 0.07258 74 4XX 0.00185 0.00648 0.00246 0.01073 0.00044 75 4YY -0.00254 0.00566 -0.00080 -0.00369 -0.00066 76 4ZZ 0.00264 -0.01494 -0.00080 0.00228 -0.00188 77 4XY 0.00039 0.00588 -0.00100 -0.00322 -0.00055 78 4XZ 0.00388 -0.01388 0.00239 -0.00026 -0.00083 79 4YZ 0.00099 -0.00203 0.00225 0.00681 -0.00837 80 8 H 1S -0.00198 0.02830 0.00560 0.03637 0.00735 81 2S -0.02509 0.04307 0.00676 0.67031 0.34972 82 9 H 1S 0.01937 -0.06088 0.01264 0.01249 -0.01632 83 2S 0.04957 -0.20058 0.09760 0.34459 -0.17681 84 10 C 1S 0.01154 -0.01408 -0.01547 0.05242 0.00919 85 2S -0.02700 0.02551 0.03238 -0.07735 -0.00298 86 2PX -0.00717 0.01022 0.02055 0.09421 0.10182 87 2PY -0.00754 0.01799 -0.02718 0.05156 0.02532 88 2PZ 0.04311 -0.02612 -0.05419 -0.08095 0.00530 89 3S -0.03876 0.12962 0.14423 -0.73844 -0.26478 90 3PX -0.01323 0.01208 0.05394 0.18146 0.21129 91 3PY -0.00257 -0.01339 -0.04798 0.19730 0.15836 92 3PZ 0.03378 -0.01968 -0.04202 -0.16096 0.07290 93 4XX 0.00181 0.00651 -0.00242 0.01073 0.00045 94 4YY -0.00256 0.00565 0.00083 -0.00368 -0.00067 95 4ZZ 0.00270 -0.01496 0.00071 0.00227 -0.00186 96 4XY -0.00041 -0.00586 -0.00103 0.00322 0.00055 97 4XZ 0.00397 -0.01388 -0.00248 -0.00026 -0.00082 98 4YZ -0.00101 0.00202 0.00227 -0.00682 0.00837 99 11 H 1S -0.00243 0.02838 -0.00541 0.03637 0.00734 100 2S -0.02592 0.04312 -0.00636 0.67022 0.35005 101 12 H 1S 0.01991 -0.06086 -0.01302 0.01247 -0.01628 102 2S 0.05019 -0.20022 -0.09894 0.34453 -0.17656 103 13 H 1S 0.00331 -0.02128 -0.01098 0.02990 -0.02736 104 2S 0.00377 -0.06231 -0.06775 0.37780 -0.61063 105 14 H 1S 0.00350 -0.02134 0.01086 0.02991 -0.02734 106 2S 0.00417 -0.06267 0.06731 0.37782 -0.61079 107 15 C 1S -0.00840 -0.00001 0.00000 0.05871 0.04876 108 2S 0.02052 0.00331 0.00001 -0.10858 -0.07173 109 2PX 0.07240 0.00107 -0.00001 0.05308 0.05283 110 2PY 0.00002 -0.00015 0.06594 0.00008 -0.00028 111 2PZ 0.02597 -0.02192 -0.00006 -0.19215 -0.16868 112 3S 0.04375 -0.02244 -0.00012 -0.80853 -0.80824 113 3PX 0.01172 0.01856 0.00005 0.17803 0.14554 114 3PY 0.00007 -0.00027 0.11960 0.00022 -0.00069 115 3PZ -0.05634 -0.04078 -0.00008 -0.48237 -0.43497 116 4XX -0.01839 -0.00012 0.00000 0.01075 0.00338 117 4YY -0.00229 -0.00337 0.00000 0.00118 -0.00217 118 4ZZ 0.01982 0.00331 0.00000 0.00492 0.00639 119 4XY 0.00002 0.00004 -0.01363 0.00000 0.00002 120 4XZ 0.00044 0.00052 0.00000 0.00824 0.00557 121 4YZ 0.00001 0.00002 -0.00626 0.00000 -0.00002 122 16 H 1S -0.09040 -0.00388 0.00000 0.03351 0.02902 123 2S -0.14838 -0.00368 0.00002 0.46171 0.43000 124 17 H 1S 0.08854 0.01615 0.00003 0.02913 0.04102 125 2S 0.16262 0.08577 0.00027 0.84989 0.84369 126 18 O 1S 0.00598 -0.00570 -0.01759 0.01155 -0.00901 127 2S -0.00548 0.00813 0.04333 -0.03192 0.00983 128 2PX -0.18601 -0.01652 0.12499 -0.01593 0.06028 129 2PY 0.02670 0.01482 0.01599 -0.01250 0.02712 130 2PZ -0.21731 -0.08100 0.08180 0.00351 -0.00492 131 3S -0.06515 0.07359 0.11235 -0.11304 0.12062 132 3PX -0.15637 -0.00553 0.10855 -0.03685 0.07015 133 3PY 0.01195 0.02624 0.00833 -0.07049 0.05114 134 3PZ -0.17811 -0.09819 0.09507 0.04658 0.02221 135 4XX 0.00411 0.00191 -0.01483 -0.00271 -0.00458 136 4YY 0.00348 -0.00090 0.00162 -0.00300 -0.00382 137 4ZZ 0.00102 -0.00595 0.00722 -0.00046 -0.00319 138 4XY -0.00706 0.00052 0.00326 -0.00060 -0.00354 139 4XZ 0.00027 -0.00120 0.00156 0.01157 0.00505 140 4YZ -0.00294 0.00122 0.00246 -0.00326 -0.00296 141 19 O 1S 0.00600 -0.00578 0.01756 0.01155 -0.00914 142 2S -0.00550 0.00835 -0.04328 -0.03193 0.01004 143 2PX -0.18558 -0.01576 -0.12502 -0.01592 0.06020 144 2PY -0.02656 -0.01483 0.01595 0.01250 -0.02729 145 2PZ -0.21687 -0.08048 -0.08214 0.00354 -0.00482 146 3S -0.06530 0.07408 -0.11192 -0.11303 0.12210 147 3PX -0.15599 -0.00488 -0.10851 -0.03682 0.06998 148 3PY -0.01180 -0.02619 0.00824 0.07046 -0.05154 149 3PZ -0.17771 -0.09762 -0.09552 0.04662 0.02239 150 4XX 0.00410 0.00183 0.01484 -0.00271 -0.00463 151 4YY 0.00348 -0.00089 -0.00163 -0.00300 -0.00384 152 4ZZ 0.00106 -0.00590 -0.00725 -0.00046 -0.00325 153 4XY 0.00704 -0.00054 0.00326 0.00059 0.00353 154 4XZ 0.00027 -0.00120 -0.00157 0.01157 0.00507 155 4YZ 0.00293 -0.00123 0.00245 0.00326 0.00295 156 20 C 1S -0.01564 -0.01154 -0.05218 0.01390 -0.00958 157 2S 0.02644 0.03757 0.11180 -0.04164 0.00091 158 2PX 0.21975 0.15801 0.23767 -0.01562 0.06777 159 2PY 0.08631 0.03360 0.07438 -0.03084 0.05605 160 2PZ 0.17676 0.09847 0.20998 0.03478 -0.11985 161 3S 0.11596 -0.00340 0.27502 -0.14090 0.29374 162 3PX 0.14310 0.20227 0.31556 -0.07913 0.14881 163 3PY 0.07605 0.00719 0.23625 -0.04987 0.12609 164 3PZ 0.13578 0.07969 0.11724 0.10454 -0.27843 165 4XX 0.00834 -0.00551 -0.00424 0.00188 0.00358 166 4YY -0.00090 0.00098 -0.00407 -0.00079 -0.00559 167 4ZZ -0.01023 -0.00182 -0.00641 0.00347 -0.00127 168 4XY -0.01164 -0.01372 0.01139 0.00153 -0.00286 169 4XZ 0.00279 -0.01144 0.00572 0.00155 -0.00414 170 4YZ -0.01260 -0.01069 0.00813 -0.00259 0.01276 171 21 H 1S -0.00966 0.02433 -0.06322 0.00917 -0.03355 172 2S -0.04001 0.06076 -0.35365 0.28049 -0.60394 173 22 C 1S -0.01559 -0.01179 0.05207 0.01389 -0.00963 174 2S 0.02632 0.03812 -0.11151 -0.04164 0.00104 175 2PX 0.22022 0.15942 -0.23685 -0.01560 0.06747 176 2PY -0.08635 -0.03408 0.07428 0.03081 -0.05610 177 2PZ 0.17739 0.09971 -0.20951 0.03480 -0.11983 178 3S 0.11577 -0.00221 -0.27473 -0.14071 0.29373 179 3PX 0.14361 0.20393 -0.31448 -0.07920 0.14854 180 3PY -0.07622 -0.00835 0.23626 0.04986 -0.12657 181 3PZ 0.13628 0.08038 -0.11682 0.10456 -0.27855 182 4XX 0.00842 -0.00552 0.00420 0.00188 0.00358 183 4YY -0.00093 0.00095 0.00406 -0.00079 -0.00557 184 4ZZ -0.01024 -0.00184 0.00642 0.00347 -0.00130 185 4XY 0.01160 0.01366 0.01147 -0.00153 0.00288 186 4XZ 0.00283 -0.01139 -0.00578 0.00155 -0.00411 187 4YZ 0.01255 0.01064 0.00818 0.00258 -0.01277 188 23 H 1S -0.01005 0.02397 0.06327 0.00916 -0.03364 189 2S -0.04040 0.05895 0.35380 0.28046 -0.60457 46 47 48 49 50 V V V V V Eigenvalues -- 0.11912 0.12247 0.12316 0.13517 0.14425 1 1 C 1S 0.01238 -0.01049 0.00420 -0.00805 -0.00995 2 2S -0.02178 0.01824 -0.01728 0.02446 0.01454 3 2PX 0.20603 -0.13218 0.04625 -0.02647 -0.03306 4 2PY 0.06440 -0.07473 0.06463 0.02535 -0.00294 5 2PZ 0.09794 -0.06827 -0.02032 -0.02583 0.01736 6 3S -0.13099 0.09276 -0.00668 0.04277 0.14131 7 3PX 0.26440 -0.25763 0.08147 -0.11185 0.05473 8 3PY 0.13850 -0.21262 0.14003 0.09451 0.01816 9 3PZ 0.14762 -0.00996 0.04911 -0.18970 -0.00179 10 4XX -0.00751 0.00140 0.00518 -0.00037 -0.00387 11 4YY -0.00255 0.00264 -0.00867 -0.00709 0.00508 12 4ZZ 0.01370 -0.00795 0.00167 0.00656 -0.00244 13 4XY 0.00781 -0.00710 0.01066 -0.00574 0.00282 14 4XZ 0.00240 -0.00433 -0.00482 -0.00070 -0.00047 15 4YZ 0.00722 -0.00386 -0.00070 -0.00433 0.00345 16 2 H 1S -0.01955 0.01699 -0.02672 -0.02469 0.01517 17 2S -0.09523 0.19725 -0.19995 -0.22177 -0.05027 18 3 C 1S 0.01470 -0.01389 -0.03529 -0.01151 0.01730 19 2S -0.02919 0.03780 0.05255 0.02268 -0.04601 20 2PX -0.20595 0.06591 0.03714 0.04256 0.01084 21 2PY 0.01523 -0.01168 0.05003 0.01765 -0.02915 22 2PZ -0.17787 0.06556 -0.10413 0.00501 0.07790 23 3S -0.08452 0.08296 0.54823 0.13734 -0.28701 24 3PX -0.36861 0.17619 0.09355 0.06051 -0.04079 25 3PY -0.00939 0.03815 0.19824 0.03493 -0.12820 26 3PZ -0.25813 0.09354 -0.21338 -0.02194 0.10601 27 4XX -0.00906 0.00561 -0.00678 -0.00169 0.00609 28 4YY 0.00701 -0.00490 0.00459 0.00140 -0.00424 29 4ZZ 0.00669 -0.00228 -0.00539 -0.00081 -0.00409 30 4XY -0.00973 0.00308 -0.00610 -0.00813 0.00193 31 4XZ 0.00162 -0.00398 0.00395 0.00211 0.00252 32 4YZ -0.00498 0.00080 0.00976 -0.00140 -0.00318 33 4 C 1S -0.01460 0.01312 -0.03561 -0.01150 0.01720 34 2S 0.02903 -0.03663 0.05339 0.02269 -0.04587 35 2PX 0.20592 -0.06500 0.03915 0.04247 0.01103 36 2PY 0.01534 -0.01282 -0.04965 -0.01758 0.02879 37 2PZ 0.17814 -0.06785 -0.10230 0.00502 0.07759 38 3S 0.08308 -0.07088 0.55037 0.13676 -0.28446 39 3PX 0.36845 -0.17392 0.09833 0.06041 -0.03998 40 3PY -0.00887 0.03384 -0.19869 -0.03524 0.12853 41 3PZ 0.25857 -0.09816 -0.21075 -0.02198 0.10500 42 4XX 0.00908 -0.00575 -0.00664 -0.00170 0.00608 43 4YY -0.00703 0.00500 0.00448 0.00138 -0.00420 44 4ZZ -0.00667 0.00217 -0.00546 -0.00080 -0.00410 45 4XY -0.00973 0.00322 0.00600 0.00813 -0.00192 46 4XZ -0.00163 0.00406 0.00387 0.00212 0.00251 47 4YZ -0.00495 0.00060 -0.00979 0.00140 0.00319 48 5 C 1S -0.01236 0.01046 0.00391 -0.00799 -0.01014 49 2S 0.02179 -0.01839 -0.01678 0.02434 0.01482 50 2PX -0.20607 0.13292 0.04290 -0.02637 -0.03326 51 2PY 0.06456 -0.07618 -0.06291 -0.02511 0.00195 52 2PZ -0.09782 0.06771 -0.02205 -0.02579 0.01724 53 3S 0.13081 -0.09134 -0.00412 0.04195 0.14501 54 3PX -0.26459 0.25874 0.07532 -0.11180 0.05442 55 3PY 0.13888 -0.21584 -0.13557 -0.09340 -0.02110 56 3PZ -0.14763 0.01071 0.04838 -0.18954 -0.00192 57 4XX 0.00750 -0.00130 0.00523 -0.00037 -0.00388 58 4YY 0.00256 -0.00284 -0.00862 -0.00710 0.00507 59 4ZZ -0.01369 0.00798 0.00147 0.00657 -0.00245 60 4XY 0.00784 -0.00730 -0.01048 0.00575 -0.00283 61 4XZ -0.00238 0.00422 -0.00492 -0.00070 -0.00050 62 4YZ 0.00723 -0.00384 0.00079 0.00432 -0.00347 63 6 H 1S 0.01964 -0.01763 -0.02631 -0.02466 0.01505 64 2S 0.09579 -0.20275 -0.19605 -0.22029 -0.05558 65 7 C 1S 0.00829 0.02093 0.01850 -0.03957 -0.00561 66 2S -0.00738 -0.00504 -0.01709 0.04339 0.00177 67 2PX 0.04561 0.02508 -0.11954 0.11337 -0.09430 68 2PY 0.05797 -0.05349 -0.02520 0.06766 0.01896 69 2PZ -0.02589 -0.01300 -0.14041 0.08821 0.01739 70 3S -0.13181 -0.45019 -0.39655 0.70654 0.14490 71 3PX 0.15018 0.08167 -0.34245 0.30759 -0.28068 72 3PY 0.15432 -0.10285 -0.13566 0.19182 0.03921 73 3PZ -0.04626 0.00918 -0.36406 0.20453 0.03913 74 4XX 0.00358 0.00009 0.00593 -0.00342 -0.00481 75 4YY 0.00717 -0.00137 0.00097 -0.00205 -0.00171 76 4ZZ -0.00919 0.00877 -0.00229 -0.00287 0.00400 77 4XY 0.00505 -0.00113 0.01141 -0.00253 0.00577 78 4XZ -0.00815 0.00758 0.01271 0.00043 -0.00028 79 4YZ -0.00192 0.00068 0.00398 -0.00403 -0.00053 80 8 H 1S 0.02401 -0.01453 -0.03234 0.00351 -0.02955 81 2S 0.19029 0.23921 -0.18769 -0.05001 -0.45131 82 9 H 1S -0.04432 0.03943 0.06300 -0.02404 0.01626 83 2S -0.19418 0.21868 0.88012 -0.81906 0.17581 84 10 C 1S -0.00836 -0.02055 0.01889 -0.03952 -0.00567 85 2S 0.00748 0.00470 -0.01719 0.04341 0.00169 86 2PX -0.04512 -0.02725 -0.11909 0.11347 -0.09448 87 2PY 0.05786 -0.05298 0.02653 -0.06766 -0.01937 88 2PZ 0.02631 0.01020 -0.14057 0.08812 0.01762 89 3S 0.13318 0.44194 -0.40498 0.70528 0.14692 90 3PX -0.14887 -0.08793 -0.34092 0.30786 -0.28126 91 3PY 0.15383 -0.09988 0.13858 -0.19219 -0.03907 92 3PZ 0.04750 -0.01632 -0.36381 0.20466 0.03938 93 4XX -0.00361 0.00004 0.00592 -0.00341 -0.00484 94 4YY -0.00717 0.00138 0.00092 -0.00205 -0.00168 95 4ZZ 0.00920 -0.00882 -0.00209 -0.00286 0.00397 96 4XY 0.00508 -0.00136 -0.01138 0.00253 -0.00577 97 4XZ 0.00811 -0.00732 0.01288 0.00043 -0.00028 98 4YZ -0.00191 0.00062 -0.00399 0.00403 0.00053 99 11 H 1S -0.02391 0.01389 -0.03270 0.00354 -0.02964 100 2S -0.18944 -0.24227 -0.18329 -0.04930 -0.45283 101 12 H 1S 0.04410 -0.03818 0.06392 -0.02406 0.01626 102 2S 0.19099 -0.20163 0.88492 -0.81903 0.17508 103 13 H 1S 0.01564 0.00577 -0.05058 -0.02520 0.00285 104 2S 0.04306 -0.05512 -0.70934 -0.19437 0.35646 105 14 H 1S -0.01552 -0.00685 -0.05048 -0.02521 0.00282 106 2S -0.04134 0.03941 -0.71049 -0.19416 0.35400 107 15 C 1S 0.00003 0.00015 0.00921 0.05798 0.06464 108 2S 0.00000 -0.00052 -0.04197 -0.09739 -0.09109 109 2PX -0.00014 0.00083 0.09013 0.07805 0.24160 110 2PY 0.23002 0.34542 -0.00315 -0.00019 0.00008 111 2PZ -0.00001 0.00036 0.03450 0.03552 0.13742 112 3S -0.00049 -0.00169 -0.08857 -0.79243 -0.99138 113 3PX -0.00052 0.00317 0.33390 0.13265 0.61736 114 3PY 0.62925 0.88685 -0.00800 -0.00051 0.00023 115 3PZ 0.00001 0.00073 0.07165 0.07122 0.31647 116 4XX 0.00000 0.00004 0.00473 0.00394 0.01355 117 4YY -0.00001 0.00001 0.00131 0.00813 -0.00620 118 4ZZ 0.00002 -0.00002 -0.00352 0.00275 0.00523 119 4XY -0.01721 -0.01385 0.00011 0.00001 0.00000 120 4XZ -0.00001 0.00004 0.00444 -0.00494 -0.00598 121 4YZ 0.01059 0.02304 -0.00022 -0.00001 -0.00001 122 16 H 1S -0.00001 0.00013 0.01439 0.00763 0.07888 123 2S -0.00040 0.00472 0.46024 0.60004 1.41867 124 17 H 1S 0.00004 -0.00012 -0.01378 0.00904 0.02092 125 2S 0.00068 -0.00080 -0.15941 0.24463 -0.09550 126 18 O 1S -0.04263 -0.06495 0.01919 0.00219 -0.04988 127 2S 0.06995 0.08770 -0.03352 -0.01870 0.07553 128 2PX -0.00232 -0.09551 -0.07627 -0.07936 0.09370 129 2PY 0.07192 0.08480 -0.05005 0.00011 0.07184 130 2PZ 0.07588 0.04172 0.01079 0.03746 -0.10688 131 3S 0.45093 0.80943 -0.24410 -0.00245 0.59875 132 3PX -0.05195 -0.13328 -0.12436 -0.14088 0.12569 133 3PY 0.13539 0.21512 -0.10812 -0.02039 0.15281 134 3PZ 0.13553 0.06332 0.01402 0.05114 -0.19947 135 4XX -0.02432 -0.02264 0.00596 -0.00587 -0.02162 136 4YY -0.00319 -0.01305 0.00012 -0.00294 -0.01111 137 4ZZ -0.01359 -0.03592 0.00609 -0.00763 -0.01768 138 4XY -0.00079 0.00040 0.00394 0.00725 0.00875 139 4XZ 0.00912 0.00782 0.00532 0.00309 0.00241 140 4YZ 0.00293 0.00179 0.00257 -0.00064 0.00283 141 19 O 1S 0.04255 0.06534 0.01800 0.00212 -0.04984 142 2S -0.06983 -0.08840 -0.03195 -0.01863 0.07548 143 2PX 0.00256 0.09382 -0.07824 -0.07945 0.09372 144 2PY 0.07175 0.08577 0.04853 -0.00019 -0.07187 145 2PZ -0.07589 -0.04128 0.01140 0.03762 -0.10722 146 3S -0.44986 -0.81429 -0.22909 -0.00145 0.59803 147 3PX 0.05233 0.13052 -0.12697 -0.14099 0.12564 148 3PY 0.13503 0.21721 0.10416 0.02009 -0.15257 149 3PZ -0.13550 -0.06258 0.01487 0.05132 -0.19995 150 4XX 0.02430 0.02275 0.00558 -0.00590 -0.02160 151 4YY 0.00318 0.01304 -0.00013 -0.00296 -0.01108 152 4ZZ 0.01355 0.03604 0.00540 -0.00766 -0.01768 153 4XY -0.00077 0.00033 -0.00395 -0.00725 -0.00874 154 4XZ -0.00913 -0.00771 0.00544 0.00309 0.00242 155 4YZ 0.00294 0.00174 -0.00260 0.00064 -0.00282 156 20 C 1S -0.04791 0.00511 0.00421 0.02434 0.04028 157 2S 0.10829 -0.00136 -0.02701 -0.02952 -0.08342 158 2PX 0.05938 -0.25367 -0.06030 -0.06627 0.11912 159 2PY 0.09245 0.04932 -0.01011 -0.09781 -0.05144 160 2PZ 0.10887 -0.05682 0.08098 0.17965 -0.10570 161 3S 0.37685 -0.13880 -0.07136 -0.54002 -0.46846 162 3PX 0.18406 -0.44487 -0.14280 -0.22712 0.28778 163 3PY 0.15739 0.23025 -0.04612 -0.24389 -0.21860 164 3PZ -0.02145 -0.06839 0.19260 0.38909 -0.20543 165 4XX -0.00751 0.00242 -0.00625 0.00002 0.00836 166 4YY 0.00154 0.00781 -0.00056 0.00530 -0.01141 167 4ZZ -0.00680 -0.00138 0.00662 0.00096 0.00473 168 4XY -0.00021 -0.01180 0.00444 0.01083 -0.01371 169 4XZ 0.00122 0.00914 0.00750 -0.00081 -0.01367 170 4YZ 0.00256 -0.00025 -0.01331 -0.01507 0.01042 171 21 H 1S -0.04705 -0.03162 0.03845 0.05619 -0.00898 172 2S -0.41376 -0.11195 0.35499 0.94696 0.08518 173 22 C 1S 0.04789 -0.00503 0.00446 0.02438 0.04013 174 2S -0.10817 0.00083 -0.02740 -0.02957 -0.08326 175 2PX -0.05910 0.25220 -0.06570 -0.06639 0.11897 176 2PY 0.09250 0.04945 0.00935 0.09761 0.05142 177 2PZ -0.10900 0.05847 0.07933 0.17985 -0.10616 178 3S -0.37673 0.13755 -0.07527 -0.54056 -0.46543 179 3PX -0.18345 0.44153 -0.15254 -0.22773 0.28792 180 3PY 0.15734 0.23094 0.04165 0.24344 0.21925 181 3PZ 0.02103 0.07238 0.19084 0.38965 -0.20720 182 4XX 0.00752 -0.00254 -0.00618 0.00003 0.00832 183 4YY -0.00154 -0.00781 -0.00043 0.00529 -0.01142 184 4ZZ 0.00678 0.00150 0.00663 0.00098 0.00472 185 4XY -0.00018 -0.01191 -0.00421 -0.01082 0.01373 186 4XZ -0.00127 -0.00898 0.00768 -0.00082 -0.01365 187 4YZ 0.00252 0.00001 0.01332 0.01507 -0.01041 188 23 H 1S 0.04694 0.03247 0.03794 0.05616 -0.00893 189 2S 0.41296 0.11869 0.35355 0.94756 0.08246 51 52 53 54 55 V V V V V Eigenvalues -- 0.14526 0.16393 0.17145 0.17764 0.19270 1 1 C 1S 0.04506 -0.01267 -0.08275 -0.00565 0.01580 2 2S -0.06347 0.01523 0.09994 0.03019 -0.05218 3 2PX 0.07415 0.05079 0.02189 0.03489 0.00210 4 2PY -0.20025 0.00294 0.07370 0.05775 0.07584 5 2PZ 0.04227 0.03325 0.10842 -0.03266 0.03259 6 3S -0.86649 0.25037 1.44147 -0.00812 0.00348 7 3PX 0.12921 0.09746 0.09388 0.07793 -0.09258 8 3PY -0.60184 -0.06317 0.25376 0.33156 0.02675 9 3PZ 0.00845 0.04831 0.22297 -0.36973 0.04459 10 4XX 0.00489 0.00115 -0.00527 0.00107 0.00506 11 4YY 0.00186 0.00041 -0.00066 0.00268 -0.01114 12 4ZZ 0.00171 -0.00447 -0.01047 -0.00257 0.00738 13 4XY -0.00123 -0.00341 0.00076 0.00455 -0.00473 14 4XZ 0.00652 0.00018 0.00083 0.00032 -0.00377 15 4YZ -0.00442 0.00439 0.00511 -0.01351 0.00338 16 2 H 1S 0.02114 0.00173 -0.02365 0.01785 -0.04065 17 2S 1.13266 -0.02770 -0.85864 -0.32454 -0.14162 18 3 C 1S 0.02422 0.01337 0.03542 0.04222 -0.05799 19 2S -0.03779 0.03157 -0.03286 -0.06378 0.07425 20 2PX -0.06624 -0.07764 -0.04054 0.02969 0.07377 21 2PY -0.06664 -0.04450 -0.08614 0.01238 0.06313 22 2PZ 0.06110 0.00039 0.03378 0.05980 -0.06877 23 3S -0.58838 -0.40496 -0.73742 -0.58785 0.87221 24 3PX -0.25303 -0.05567 -0.05161 -0.06326 0.24381 25 3PY 0.06293 -0.14016 -0.35785 -0.05288 0.20190 26 3PZ 0.23327 0.02416 0.02634 0.27860 -0.43114 27 4XX 0.00006 -0.00263 -0.00020 -0.00112 -0.00857 28 4YY -0.00805 0.00632 -0.00048 0.01159 -0.00478 29 4ZZ 0.00484 0.00782 0.00685 -0.00001 -0.00218 30 4XY -0.00076 0.00554 0.00139 0.00028 0.00198 31 4XZ 0.00005 -0.00676 -0.00326 0.00108 0.00454 32 4YZ 0.00102 0.00217 0.00822 0.00325 -0.00261 33 4 C 1S -0.02428 0.01339 0.03541 -0.04225 0.05797 34 2S 0.03801 0.03152 -0.03285 0.06380 -0.07425 35 2PX 0.06621 -0.07766 -0.04055 -0.02964 -0.07376 36 2PY -0.06668 0.04455 0.08616 0.01234 0.06304 37 2PZ -0.06144 0.00049 0.03383 -0.05978 0.06884 38 3S 0.58936 -0.40505 -0.73708 0.58836 -0.87195 39 3PX 0.25322 -0.05594 -0.05169 0.06328 -0.24395 40 3PY 0.06269 0.14028 0.35790 -0.05294 0.20151 41 3PZ -0.23360 0.02463 0.02660 -0.27865 0.43132 42 4XX -0.00008 -0.00262 -0.00019 0.00112 0.00856 43 4YY 0.00807 0.00631 -0.00048 -0.01160 0.00478 44 4ZZ -0.00482 0.00782 0.00684 0.00001 0.00218 45 4XY -0.00075 -0.00554 -0.00139 0.00028 0.00199 46 4XZ -0.00006 -0.00677 -0.00326 -0.00108 -0.00453 47 4YZ 0.00102 -0.00217 -0.00822 0.00325 -0.00261 48 5 C 1S -0.04501 -0.01266 -0.08276 0.00570 -0.01578 49 2S 0.06343 0.01526 0.09999 -0.03027 0.05215 50 2PX -0.07395 0.05072 0.02177 -0.03491 -0.00216 51 2PY -0.20026 -0.00279 -0.07369 0.05773 0.07584 52 2PZ -0.04249 0.03322 0.10832 0.03265 -0.03258 53 3S 0.86574 0.24983 1.44156 0.00733 -0.00389 54 3PX -0.12933 0.09732 0.09361 -0.07811 0.09251 55 3PY -0.60173 0.06328 -0.25372 0.33139 0.02660 56 3PZ -0.00918 0.04833 0.22283 0.36990 -0.04480 57 4XX -0.00487 0.00115 -0.00527 -0.00107 -0.00506 58 4YY -0.00188 0.00042 -0.00065 -0.00265 0.01113 59 4ZZ -0.00170 -0.00448 -0.01048 0.00256 -0.00737 60 4XY -0.00120 0.00340 -0.00076 0.00455 -0.00475 61 4XZ -0.00651 0.00019 0.00084 -0.00031 0.00377 62 4YZ -0.00441 -0.00438 -0.00510 -0.01351 0.00339 63 6 H 1S -0.02120 0.00176 -0.02366 -0.01783 0.04065 64 2S -1.13245 -0.02718 -0.85853 0.32500 0.14152 65 7 C 1S 0.00349 -0.00218 0.03759 -0.11464 0.00884 66 2S 0.02172 -0.01210 -0.03720 0.09202 0.00018 67 2PX 0.03281 0.01442 -0.09143 -0.00511 0.01482 68 2PY -0.07345 0.00888 -0.04079 -0.04684 0.09723 69 2PZ -0.05404 0.08225 0.06558 0.10598 -0.01343 70 3S -0.25033 0.12679 -0.62715 2.23050 -0.21109 71 3PX 0.11735 -0.05105 -0.31185 0.07404 0.16616 72 3PY 0.05594 0.03178 -0.28551 -0.46125 0.31974 73 3PZ -0.09313 0.16441 0.27500 0.21893 0.05648 74 4XX 0.00716 0.00076 -0.00269 -0.00209 -0.00103 75 4YY -0.00723 -0.00270 -0.00299 -0.01885 0.00931 76 4ZZ 0.00475 -0.00097 0.01229 -0.00191 -0.00651 77 4XY 0.00051 0.00302 0.01179 0.00045 0.00073 78 4XZ -0.00385 0.00086 -0.00566 -0.00039 0.00394 79 4YZ 0.00036 -0.00451 -0.01440 0.00166 -0.00248 80 8 H 1S 0.02078 -0.01302 -0.03990 -0.00287 -0.00960 81 2S 0.26081 -0.16330 -0.16979 -0.67495 -0.00800 82 9 H 1S -0.00957 -0.00345 -0.00525 -0.00690 -0.01235 83 2S 0.07172 -0.20851 0.31166 -0.87859 -0.19342 84 10 C 1S -0.00353 -0.00215 0.03764 0.11463 -0.00887 85 2S -0.02169 -0.01214 -0.03725 -0.09200 -0.00017 86 2PX -0.03221 0.01442 -0.09148 0.00517 -0.01478 87 2PY -0.07350 -0.00883 0.04081 -0.04677 0.09716 88 2PZ 0.05411 0.08218 0.06550 -0.10611 0.01351 89 3S 0.25089 0.12624 -0.62815 -2.23041 0.21174 90 3PX -0.11570 -0.05109 -0.31209 -0.07382 -0.16602 91 3PY 0.05569 -0.03170 0.28539 -0.46121 0.31957 92 3PZ 0.09338 0.16402 0.27476 -0.21947 -0.05639 93 4XX -0.00715 0.00076 -0.00268 0.00209 0.00103 94 4YY 0.00723 -0.00271 -0.00300 0.01886 -0.00931 95 4ZZ -0.00477 -0.00095 0.01230 0.00191 0.00650 96 4XY 0.00053 -0.00302 -0.01178 0.00046 0.00074 97 4XZ 0.00385 0.00085 -0.00567 0.00039 -0.00394 98 4YZ 0.00037 0.00451 0.01439 0.00167 -0.00249 99 11 H 1S -0.02066 -0.01301 -0.03987 0.00291 0.00958 100 2S -0.25896 -0.16281 -0.16931 0.67507 0.00791 101 12 H 1S 0.00946 -0.00343 -0.00525 0.00689 0.01237 102 2S -0.07391 -0.20794 0.31234 0.87870 0.19303 103 13 H 1S 0.00643 0.03750 0.01578 0.00137 -0.04625 104 2S 0.59068 0.33040 0.60728 0.47241 -1.01105 105 14 H 1S -0.00644 0.03752 0.01579 -0.00138 0.04623 106 2S -0.59203 0.33097 0.60722 -0.47278 1.01092 107 15 C 1S -0.00013 -0.01534 0.03929 0.00001 -0.00002 108 2S 0.00018 0.02427 -0.06080 -0.00002 0.00002 109 2PX -0.00045 0.32172 -0.16667 -0.00002 -0.00005 110 2PY 0.00263 0.00007 0.00001 0.14832 0.09937 111 2PZ -0.00032 0.03865 -0.04020 0.00010 -0.00003 112 3S 0.00195 -0.02613 -0.49212 -0.00010 0.00034 113 3PX -0.00116 0.87123 -0.49148 -0.00007 -0.00005 114 3PY 0.00435 0.00020 -0.00007 0.27914 0.20280 115 3PZ -0.00079 0.03095 -0.04326 0.00020 -0.00021 116 4XX -0.00003 0.00021 -0.00487 0.00000 0.00000 117 4YY 0.00002 0.00355 0.01189 -0.00001 -0.00001 118 4ZZ -0.00001 -0.00501 -0.00249 0.00001 0.00000 119 4XY 0.00083 -0.00001 0.00000 -0.01055 -0.00499 120 4XZ 0.00001 0.01429 -0.00539 -0.00001 0.00000 121 4YZ -0.00494 0.00001 0.00000 0.00686 -0.00109 122 16 H 1S -0.00017 0.01466 -0.03336 0.00001 0.00000 123 2S -0.00279 1.06690 -0.40217 0.00005 -0.00030 124 17 H 1S -0.00004 -0.02512 -0.00114 0.00001 0.00003 125 2S 0.00036 -0.41362 0.49946 -0.00005 0.00021 126 18 O 1S -0.00145 0.05754 -0.00661 -0.01644 -0.01096 127 2S -0.00114 -0.07983 0.00185 0.00466 0.00173 128 2PX 0.01497 -0.12667 -0.05176 -0.04747 -0.02938 129 2PY -0.03334 -0.10940 0.03792 0.04563 -0.01509 130 2PZ 0.05361 0.05937 0.08785 0.00968 0.07341 131 3S 0.04906 -0.76955 0.12853 0.29209 0.22640 132 3PX 0.04381 -0.28545 -0.07401 -0.02554 0.00327 133 3PY -0.00846 -0.23080 0.10395 0.08183 0.04528 134 3PZ 0.07065 0.10954 0.13217 0.04109 0.11073 135 4XX -0.00036 0.01874 0.00123 -0.01400 -0.00844 136 4YY -0.00366 0.01340 -0.00495 -0.00846 -0.00864 137 4ZZ 0.00383 0.02486 -0.00494 -0.00871 0.00015 138 4XY 0.00257 -0.00367 0.00285 0.00136 0.00432 139 4XZ -0.00419 0.00496 -0.00568 0.00708 -0.00278 140 4YZ 0.00052 0.00851 -0.00259 -0.00567 -0.00325 141 19 O 1S 0.00170 0.05757 -0.00661 0.01639 0.01095 142 2S 0.00074 -0.07983 0.00187 -0.00460 -0.00172 143 2PX -0.01546 -0.12667 -0.05178 0.04754 0.02952 144 2PY -0.03293 0.10940 -0.03797 0.04553 -0.01500 145 2PZ -0.05310 0.05943 0.08784 -0.00974 -0.07352 146 3S -0.05203 -0.76996 0.12854 -0.29149 -0.22620 147 3PX -0.04453 -0.28549 -0.07409 0.02568 -0.00297 148 3PY -0.00759 0.23084 -0.10405 0.08164 0.04545 149 3PZ -0.06972 0.10965 0.13209 -0.04121 -0.11093 150 4XX 0.00045 0.01876 0.00124 0.01399 0.00844 151 4YY 0.00371 0.01342 -0.00495 0.00846 0.00863 152 4ZZ -0.00375 0.02487 -0.00494 0.00869 -0.00016 153 4XY 0.00260 0.00367 -0.00284 0.00136 0.00432 154 4XZ 0.00419 0.00496 -0.00568 -0.00708 0.00280 155 4YZ 0.00054 -0.00852 0.00258 -0.00567 -0.00324 156 20 C 1S 0.03245 -0.05603 -0.00421 0.01472 0.06494 157 2S -0.03692 0.09074 0.02010 -0.01511 -0.09277 158 2PX 0.05886 -0.06270 -0.05495 -0.02275 0.02896 159 2PY -0.01600 0.12465 0.02510 0.03165 -0.01166 160 2PZ 0.13328 0.01302 0.08421 0.07707 0.20247 161 3S -0.64158 0.90693 -0.10806 -0.25968 -1.08680 162 3PX -0.00696 -0.24257 -0.12489 -0.14332 -0.17543 163 3PY 0.04423 0.44226 -0.09476 -0.02094 -0.01146 164 3PZ 0.45837 0.03561 0.16433 0.30145 0.68634 165 4XX 0.00605 -0.00893 -0.00392 0.00027 0.00873 166 4YY 0.00412 0.00893 -0.00008 0.01066 0.01363 167 4ZZ -0.00079 -0.00115 0.00302 -0.00264 -0.00177 168 4XY 0.00233 0.00445 0.00853 -0.00278 0.00029 169 4XZ -0.00456 0.01415 0.00532 -0.00131 -0.00699 170 4YZ 0.00609 -0.01152 -0.00979 0.00385 0.01065 171 21 H 1S -0.00137 -0.00539 0.04190 -0.00117 0.01943 172 2S 0.65999 -0.65977 0.31992 0.36290 1.14822 173 22 C 1S -0.03263 -0.05604 -0.00420 -0.01470 -0.06490 174 2S 0.03730 0.09078 0.02008 0.01507 0.09267 175 2PX -0.05938 -0.06259 -0.05502 0.02288 -0.02875 176 2PY -0.01612 -0.12459 -0.02514 0.03172 -0.01147 177 2PZ -0.13258 0.01284 0.08406 -0.07713 -0.20238 178 3S 0.64347 0.90690 -0.10807 0.25939 1.08606 179 3PX 0.00559 -0.24205 -0.12499 0.14370 0.17589 180 3PY 0.04361 -0.44265 0.09443 -0.02059 -0.01064 181 3PZ -0.45693 0.03507 0.16393 -0.30164 -0.68625 182 4XX -0.00609 -0.00892 -0.00391 -0.00026 -0.00873 183 4YY -0.00407 0.00891 -0.00010 -0.01067 -0.01365 184 4ZZ 0.00077 -0.00113 0.00304 0.00264 0.00179 185 4XY 0.00227 -0.00448 -0.00854 -0.00277 0.00030 186 4XZ 0.00462 0.01416 0.00532 0.00129 0.00699 187 4YZ 0.00615 0.01153 0.00980 0.00383 0.01063 188 23 H 1S 0.00142 -0.00542 0.04189 0.00113 -0.01950 189 2S -0.65959 -0.66030 0.31947 -0.36303 -1.14761 56 57 58 59 60 V V V V V Eigenvalues -- 0.19772 0.20300 0.22882 0.23612 0.24270 1 1 C 1S -0.03052 0.05348 0.01374 0.01872 0.04414 2 2S 0.04324 -0.08632 -0.01768 -0.04380 -0.05048 3 2PX -0.01101 0.00093 -0.00245 0.02465 0.03680 4 2PY 0.05152 -0.10987 -0.09696 0.00677 0.18699 5 2PZ 0.01429 -0.00160 0.07655 -0.00978 -0.19036 6 3S 0.45838 -0.53121 -0.24921 -0.23532 -0.78706 7 3PX -0.11779 0.07120 -0.00352 0.38218 0.21677 8 3PY 0.24772 -0.72521 -0.46580 -0.09088 0.92358 9 3PZ 0.08144 0.08509 0.24913 -0.03517 -0.84070 10 4XX -0.00320 -0.00112 0.00296 0.00542 0.00219 11 4YY -0.00205 0.00461 -0.00280 -0.00545 -0.00021 12 4ZZ -0.00168 0.00894 0.00263 0.00162 0.00441 13 4XY -0.00205 -0.00611 0.00356 0.01081 0.00140 14 4XZ 0.00275 -0.00723 -0.00846 -0.01199 -0.00157 15 4YZ -0.00097 0.00098 0.00726 0.00211 -0.00514 16 2 H 1S -0.01807 0.06790 0.00166 -0.02133 -0.00964 17 2S -0.47630 1.08994 0.63227 0.17096 -0.74645 18 3 C 1S 0.00901 -0.05858 -0.01511 0.01035 0.00711 19 2S -0.03623 0.13599 0.05888 -0.00296 0.00076 20 2PX 0.01194 0.02096 -0.00034 -0.04979 -0.06858 21 2PY -0.01278 0.01851 0.02962 0.05783 -0.09821 22 2PZ 0.02817 -0.07633 0.02538 -0.01998 0.09156 23 3S -0.05665 0.42268 0.20901 -0.49215 -0.42278 24 3PX -0.04418 0.39510 0.02955 -0.03075 -0.24365 25 3PY -0.08903 0.33979 0.20631 0.27277 -0.33941 26 3PZ 0.06031 -0.60383 -0.09241 -0.10135 0.42504 27 4XX 0.00059 0.00135 0.00293 -0.00345 -0.00451 28 4YY -0.00388 -0.01272 0.00468 0.00661 0.01298 29 4ZZ 0.00042 0.00280 -0.00176 -0.00602 -0.00898 30 4XY -0.00419 0.00326 0.00698 -0.00147 -0.00908 31 4XZ 0.00138 -0.00016 -0.00310 0.00590 0.01242 32 4YZ 0.00225 -0.00691 -0.00326 -0.00123 -0.00231 33 4 C 1S 0.00899 0.05858 -0.01514 -0.01034 0.00712 34 2S -0.03620 -0.13600 0.05891 0.00288 0.00079 35 2PX 0.01197 -0.02092 -0.00027 0.04958 -0.06879 36 2PY 0.01276 0.01845 -0.02956 0.05802 0.09805 37 2PZ 0.02815 0.07634 0.02539 0.02016 0.09177 38 3S -0.05654 -0.42255 0.20994 0.49158 -0.42353 39 3PX -0.04396 -0.39513 0.02953 0.03009 -0.24416 40 3PY 0.08885 0.33923 -0.20600 0.27340 0.33896 41 3PZ 0.06009 0.60404 -0.09245 0.10258 0.42559 42 4XX 0.00059 -0.00135 0.00293 0.00344 -0.00451 43 4YY -0.00388 0.01273 0.00466 -0.00660 0.01300 44 4ZZ 0.00042 -0.00281 -0.00174 0.00600 -0.00900 45 4XY 0.00419 0.00326 -0.00698 -0.00145 0.00907 46 4XZ 0.00139 0.00016 -0.00311 -0.00587 0.01243 47 4YZ -0.00225 -0.00690 0.00327 -0.00124 0.00232 48 5 C 1S -0.03051 -0.05348 0.01374 -0.01864 0.04415 49 2S 0.04320 0.08633 -0.01763 0.04375 -0.05052 50 2PX -0.01101 -0.00093 -0.00247 -0.02467 0.03686 51 2PY -0.05153 -0.10982 0.09695 0.00637 -0.18678 52 2PZ 0.01428 0.00151 0.07668 0.00944 -0.19047 53 3S 0.45843 0.53112 -0.24948 0.23374 -0.78740 54 3PX -0.11766 -0.07103 -0.00407 -0.38200 0.21759 55 3PY -0.24759 -0.72510 0.46551 -0.09317 -0.92248 56 3PZ 0.08120 -0.08558 0.24962 0.03354 -0.84105 57 4XX -0.00320 0.00113 0.00296 -0.00542 0.00220 58 4YY -0.00206 -0.00462 -0.00279 0.00545 -0.00023 59 4ZZ -0.00167 -0.00894 0.00262 -0.00161 0.00442 60 4XY 0.00206 -0.00611 -0.00354 0.01081 -0.00140 61 4XZ 0.00275 0.00723 -0.00845 0.01200 -0.00160 62 4YZ 0.00097 0.00099 -0.00727 0.00212 0.00510 63 6 H 1S -0.01810 -0.06791 0.00167 0.02130 -0.00972 64 2S -0.47619 -1.08986 0.63233 -0.17282 -0.74603 65 7 C 1S 0.01303 -0.06057 -0.03032 -0.01380 -0.06144 66 2S -0.02078 0.09495 0.05563 0.02945 0.05121 67 2PX 0.03110 0.01284 -0.10601 -0.29936 -0.01803 68 2PY -0.00835 0.00087 0.06489 0.01541 0.07057 69 2PZ 0.03357 0.03295 0.07399 -0.13081 -0.09950 70 3S -0.24268 0.66970 0.47710 0.12189 1.28392 71 3PX 0.05980 -0.05709 -0.48449 -1.18880 0.09167 72 3PY -0.14239 0.13778 0.19347 0.13340 0.32974 73 3PZ 0.06379 0.24751 0.33089 -0.49788 -0.81929 74 4XX 0.00235 -0.00183 -0.01518 0.00178 0.01035 75 4YY -0.00335 -0.01050 0.00252 -0.00077 0.00187 76 4ZZ 0.00079 -0.00519 0.00881 -0.00324 -0.02401 77 4XY 0.00134 -0.00160 0.01771 -0.00761 0.00047 78 4XZ -0.00081 0.00284 0.00781 0.00145 0.01384 79 4YZ -0.00611 0.00323 -0.00288 -0.00410 0.01219 80 8 H 1S -0.00012 -0.02509 -0.12080 -0.03216 0.02538 81 2S 0.16769 -0.45036 -1.03092 -1.22614 -0.28612 82 9 H 1S -0.00471 -0.01118 0.03977 0.02674 0.06575 83 2S -0.02470 -0.52578 -0.10301 1.20383 0.08307 84 10 C 1S 0.01305 0.06057 -0.03030 0.01374 -0.06139 85 2S -0.02080 -0.09495 0.05560 -0.02945 0.05116 86 2PX 0.03111 -0.01282 -0.10572 0.29937 -0.01855 87 2PY 0.00828 0.00089 -0.06498 0.01533 -0.07095 88 2PZ 0.03357 -0.03294 0.07398 0.13076 -0.09954 89 3S -0.24311 -0.66964 0.47680 -0.12035 1.28300 90 3PX 0.05982 0.05725 -0.48340 1.18932 0.08999 91 3PY 0.14209 0.13793 -0.19376 0.13303 -0.33126 92 3PZ 0.06387 -0.24738 0.33093 0.49660 -0.81939 93 4XX 0.00235 0.00183 -0.01518 -0.00174 0.01032 94 4YY -0.00335 0.01050 0.00252 0.00077 0.00192 95 4ZZ 0.00080 0.00520 0.00882 0.00319 -0.02403 96 4XY -0.00134 -0.00160 -0.01773 -0.00760 -0.00047 97 4XZ -0.00082 -0.00284 0.00779 -0.00144 0.01386 98 4YZ 0.00611 0.00323 0.00287 -0.00410 -0.01217 99 11 H 1S -0.00011 0.02508 -0.12077 0.03232 0.02522 100 2S 0.16788 0.45042 -1.02962 1.22679 -0.28908 101 12 H 1S -0.00474 0.01118 0.03970 -0.02668 0.06576 102 2S -0.02469 0.52566 -0.10422 -1.20354 0.08434 103 13 H 1S -0.00958 -0.01866 0.01218 -0.02157 -0.03807 104 2S 0.17290 -1.03824 -0.22546 -0.05986 0.72468 105 14 H 1S -0.00960 0.01866 0.01219 0.02151 -0.03810 106 2S 0.17245 1.03810 -0.22553 0.06146 0.72535 107 15 C 1S -0.13282 0.00000 0.00661 0.00001 0.01030 108 2S 0.21011 0.00000 0.02135 -0.00007 -0.03314 109 2PX 0.15664 0.00001 0.02959 -0.00010 -0.03792 110 2PY 0.00009 0.00204 0.00017 0.12163 -0.00012 111 2PZ -0.15340 -0.00001 -0.33562 0.00010 -0.14386 112 3S 1.81068 -0.00009 -0.42627 0.00000 -0.21211 113 3PX 0.64684 0.00000 -0.08728 -0.00009 -0.07296 114 3PY 0.00050 -0.15175 0.00041 0.09322 0.00010 115 3PZ -0.60672 -0.00004 -0.96121 0.00024 -0.35003 116 4XX 0.01715 0.00000 -0.00423 0.00000 -0.00519 117 4YY -0.03106 0.00000 -0.00886 0.00000 -0.00536 118 4ZZ 0.00856 0.00000 0.02076 0.00000 0.00600 119 4XY -0.00001 -0.00317 -0.00001 -0.01284 0.00002 120 4XZ 0.02412 0.00000 0.00910 -0.00001 0.00451 121 4YZ -0.00001 0.00102 -0.00001 0.00585 -0.00001 122 16 H 1S 0.05440 0.00000 -0.02911 0.00000 -0.01529 123 2S -0.30237 0.00004 -0.22108 -0.00007 -0.13114 124 17 H 1S 0.02872 0.00001 0.11750 -0.00003 0.04409 125 2S -0.41034 0.00003 1.47470 -0.00019 0.62177 126 18 O 1S 0.03748 0.00430 0.01618 -0.00884 0.00525 127 2S -0.03952 0.00494 -0.01845 0.01045 -0.01017 128 2PX 0.15568 0.01291 0.08245 -0.02237 0.00943 129 2PY -0.22874 0.01103 -0.09694 0.05044 -0.02983 130 2PZ -0.14127 -0.05272 0.06623 -0.01949 0.02147 131 3S -0.57324 -0.12540 -0.25928 0.10865 -0.07808 132 3PX 0.29291 0.01056 0.10251 -0.00074 0.00970 133 3PY -0.48961 -0.05529 -0.16630 0.03406 -0.03104 134 3PZ -0.27052 -0.08392 0.09320 0.00126 0.04683 135 4XX 0.01430 0.00335 0.00695 -0.01039 0.00301 136 4YY 0.01411 0.00251 0.01072 -0.00270 0.00060 137 4ZZ 0.01610 0.00484 -0.00058 -0.00183 -0.00039 138 4XY -0.00568 -0.00008 -0.00764 0.00085 -0.00250 139 4XZ 0.01375 0.00552 0.00622 0.00775 0.00278 140 4YZ 0.00571 -0.00204 0.00121 -0.00675 -0.00217 141 19 O 1S 0.03751 -0.00430 0.01621 0.00882 0.00523 142 2S -0.03955 -0.00494 -0.01848 -0.01044 -0.01015 143 2PX 0.15569 -0.01290 0.08243 0.02228 0.00937 144 2PY 0.22892 0.01098 0.09695 0.05031 0.02971 145 2PZ -0.14108 0.05272 0.06636 0.01946 0.02140 146 3S -0.57369 0.12539 -0.25955 -0.10837 -0.07776 147 3PX 0.29294 -0.01057 0.10245 0.00065 0.00976 148 3PY 0.48999 -0.05534 0.16631 0.03384 0.03093 149 3PZ -0.27018 0.08390 0.09338 -0.00128 0.04679 150 4XX 0.01431 -0.00336 0.00696 0.01038 0.00299 151 4YY 0.01412 -0.00250 0.01073 0.00269 0.00059 152 4ZZ 0.01611 -0.00485 -0.00057 0.00182 -0.00038 153 4XY 0.00567 -0.00007 0.00764 0.00085 0.00249 154 4XZ 0.01375 -0.00552 0.00622 -0.00774 0.00281 155 4YZ -0.00570 -0.00203 -0.00120 -0.00674 0.00219 156 20 C 1S 0.04178 -0.03037 -0.00036 -0.00397 -0.01075 157 2S -0.08463 0.07267 -0.02226 0.00834 0.01296 158 2PX 0.05170 -0.00315 0.02244 -0.02248 0.00382 159 2PY -0.12670 0.03615 -0.00686 0.02656 0.02175 160 2PZ -0.00529 -0.08509 -0.00856 0.03439 -0.02707 161 3S -0.53943 0.21782 0.07313 -0.01515 0.18148 162 3PX 0.08832 0.10862 -0.04749 0.00933 0.02872 163 3PY -0.20093 0.38282 0.05320 0.08065 0.06297 164 3PZ -0.03346 -0.37428 0.00280 0.06886 -0.00115 165 4XX 0.00132 -0.00559 -0.00474 -0.00671 -0.00380 166 4YY 0.00334 -0.00682 0.00172 0.00168 0.00110 167 4ZZ 0.00173 0.00096 0.00023 0.00122 0.00002 168 4XY -0.01154 -0.00104 -0.00283 -0.00372 0.00426 169 4XZ 0.00064 0.00172 0.00252 0.00325 -0.00118 170 4YZ 0.01108 -0.00490 0.00438 0.00103 0.00160 171 21 H 1S -0.03840 -0.01576 -0.00970 -0.00108 0.00208 172 2S 0.39836 -0.72279 -0.02389 0.03175 -0.19456 173 22 C 1S 0.04183 0.03038 -0.00034 0.00395 -0.01075 174 2S -0.08472 -0.07268 -0.02230 -0.00832 0.01298 175 2PX 0.05174 0.00308 0.02251 0.02247 0.00377 176 2PY 0.12673 0.03617 0.00692 0.02652 -0.02178 177 2PZ -0.00513 0.08507 -0.00854 -0.03446 -0.02696 178 3S -0.54019 -0.21786 0.07278 0.01563 0.18123 179 3PX 0.08826 -0.10875 -0.04735 -0.00905 0.02852 180 3PY 0.20078 0.38252 -0.05312 0.08055 -0.06313 181 3PZ -0.03320 0.37453 0.00280 -0.06888 -0.00081 182 4XX 0.00132 0.00560 -0.00473 0.00671 -0.00381 183 4YY 0.00335 0.00684 0.00173 -0.00169 0.00111 184 4ZZ 0.00172 -0.00097 0.00022 -0.00121 0.00002 185 4XY 0.01154 -0.00104 0.00282 -0.00373 -0.00425 186 4XZ 0.00065 -0.00173 0.00251 -0.00326 -0.00118 187 4YZ -0.01108 -0.00489 -0.00438 0.00103 -0.00161 188 23 H 1S -0.03839 0.01578 -0.00970 0.00109 0.00210 189 2S 0.39883 0.72287 -0.02367 -0.03233 -0.19415 61 62 63 64 65 V V V V V Eigenvalues -- 0.24913 0.30440 0.31361 0.32662 0.37011 1 1 C 1S 0.00504 -0.05455 0.04995 -0.01188 0.00112 2 2S 0.01907 0.06377 -0.05070 0.01463 0.03165 3 2PX -0.03121 0.03934 -0.16615 0.08614 -0.01369 4 2PY -0.04672 -0.04803 0.13027 0.02956 -0.00222 5 2PZ -0.03023 0.15530 0.17512 0.02965 -0.00013 6 3S -0.41637 1.37385 -1.44278 0.20371 -0.12343 7 3PX -0.26606 0.06230 -1.07035 -0.07127 0.13140 8 3PY -0.13561 -0.13846 0.85960 0.07319 0.14668 9 3PZ 0.13898 0.67816 1.01378 0.10890 -0.14405 10 4XX 0.00287 -0.00928 0.01016 0.00493 -0.00617 11 4YY -0.00721 0.02211 -0.00265 -0.00404 0.00161 12 4ZZ 0.00577 -0.01851 -0.00221 -0.00471 0.00847 13 4XY -0.01178 -0.01094 -0.01300 -0.00593 -0.00778 14 4XZ -0.00620 0.01087 -0.00238 -0.00062 0.00588 15 4YZ 0.01996 0.01503 0.01318 -0.00467 -0.00689 16 2 H 1S -0.04858 0.09266 -0.02686 -0.01840 -0.00919 17 2S 0.14657 -0.07490 -0.43593 -0.18330 -0.11056 18 3 C 1S -0.00769 -0.04920 -0.06115 0.00228 0.00127 19 2S 0.01975 0.05124 0.03525 0.00790 -0.02219 20 2PX -0.06481 -0.02937 -0.10804 -0.06928 0.02063 21 2PY -0.01817 -0.19976 0.04496 0.03372 -0.03083 22 2PZ 0.15621 -0.04039 0.10441 -0.05975 -0.00494 23 3S 0.13957 1.39811 1.97732 0.08134 0.13868 24 3PX -0.35998 0.00148 -0.90396 -0.13261 0.04281 25 3PY -0.17771 -1.37818 0.73193 -0.09974 -0.22938 26 3PZ 0.57688 -0.29839 0.79057 -0.00063 0.03207 27 4XX 0.00611 0.00237 -0.01766 -0.01090 0.00252 28 4YY -0.00104 -0.02469 0.00745 0.01041 -0.00339 29 4ZZ -0.00483 0.01757 -0.00117 0.00624 -0.00019 30 4XY -0.00241 0.00355 0.02267 -0.00384 -0.00020 31 4XZ -0.00233 -0.01439 0.01146 -0.00796 0.00114 32 4YZ 0.00641 0.00069 -0.02427 -0.00017 -0.00158 33 4 C 1S 0.00771 0.04916 -0.06116 -0.00220 -0.00128 34 2S -0.01976 -0.05116 0.03526 -0.00796 0.02205 35 2PX 0.06479 0.02936 -0.10781 0.06942 -0.02054 36 2PY -0.01790 -0.19978 -0.04483 0.03372 -0.03087 37 2PZ -0.15610 0.04038 0.10439 0.05965 0.00495 38 3S -0.14040 -1.39721 1.97724 -0.08420 -0.13802 39 3PX 0.35987 -0.00156 -0.90253 0.13392 -0.04292 40 3PY -0.17673 -1.37865 -0.73209 -0.09858 -0.22958 41 3PZ -0.57652 0.29811 0.78976 -0.00065 -0.03217 42 4XX -0.00610 -0.00238 -0.01763 0.01092 -0.00254 43 4YY 0.00105 0.02471 0.00738 -0.01043 0.00336 44 4ZZ 0.00482 -0.01758 -0.00115 -0.00624 0.00019 45 4XY -0.00240 0.00352 -0.02270 -0.00380 -0.00019 46 4XZ 0.00235 0.01440 0.01144 0.00794 -0.00112 47 4YZ 0.00641 0.00073 0.02428 -0.00021 -0.00158 48 5 C 1S -0.00498 0.05459 0.04991 0.01181 -0.00113 49 2S -0.01914 -0.06384 -0.05071 -0.01453 -0.03163 50 2PX 0.03127 -0.03926 -0.16617 -0.08590 0.01370 51 2PY -0.04691 -0.04807 -0.13038 0.02974 -0.00217 52 2PZ 0.02990 -0.15525 0.17498 -0.02983 0.00037 53 3S 0.41536 -1.37494 -1.44149 -0.20157 0.12337 54 3PX 0.26643 -0.06256 -1.06925 0.07288 -0.13165 55 3PY -0.13635 -0.13876 -0.86022 0.07459 0.14655 56 3PZ -0.14055 -0.67769 1.01312 -0.11029 0.14474 57 4XX -0.00287 0.00929 0.01013 -0.00493 0.00618 58 4YY 0.00717 -0.02214 -0.00261 0.00404 -0.00163 59 4ZZ -0.00574 0.01852 -0.00224 0.00471 -0.00846 60 4XY -0.01180 -0.01092 0.01299 -0.00593 -0.00776 61 4XZ 0.00619 -0.01089 -0.00235 0.00061 -0.00586 62 4YZ 0.01998 0.01499 -0.01318 -0.00464 -0.00687 63 6 H 1S 0.04855 -0.09265 -0.02676 0.01843 0.00907 64 2S -0.14729 0.07453 -0.43577 0.18384 0.11050 65 7 C 1S 0.04244 0.02516 0.01175 0.00099 -0.00752 66 2S -0.04859 -0.02436 -0.00766 -0.00883 -0.00490 67 2PX -0.03234 -0.14617 -0.02905 0.00392 -0.01006 68 2PY 0.32592 -0.14224 -0.07101 -0.06981 -0.01891 69 2PZ 0.12558 0.20176 0.02882 0.00685 -0.05851 70 3S -0.69483 -0.42740 -0.49246 -0.01355 0.20443 71 3PX -0.14514 -0.58949 0.15297 0.00205 -0.00983 72 3PY 1.37313 -0.47752 -0.29467 -0.28784 -0.14411 73 3PZ 0.45328 0.90085 0.04806 0.03190 -0.24737 74 4XX -0.01493 0.00163 -0.00572 0.00480 -0.00054 75 4YY 0.02627 -0.00810 0.01241 -0.00498 -0.00126 76 4ZZ -0.00597 0.01033 -0.00593 -0.00217 -0.00274 77 4XY -0.00265 -0.00240 -0.00664 -0.00051 -0.00135 78 4XZ 0.00095 -0.01343 0.00628 -0.00210 -0.01222 79 4YZ 0.00511 0.00510 -0.02347 -0.00167 -0.00200 80 8 H 1S -0.05916 0.00901 -0.03396 0.01520 0.03028 81 2S -0.65912 -0.47090 0.15204 0.11620 0.11296 82 9 H 1S -0.03641 -0.01801 -0.04192 0.00552 -0.02149 83 2S -0.53291 0.09869 0.07661 0.09644 0.19835 84 10 C 1S -0.04253 -0.02516 0.01175 -0.00100 0.00754 85 2S 0.04866 0.02439 -0.00763 0.00885 0.00491 86 2PX 0.03232 0.14626 -0.02924 -0.00390 0.00992 87 2PY 0.32588 -0.14203 0.07101 -0.06992 -0.01893 88 2PZ -0.12549 -0.20182 0.02886 -0.00701 0.05846 89 3S 0.69686 0.42723 -0.49264 0.01404 -0.20502 90 3PX 0.14521 0.58988 0.15207 -0.00223 0.00965 91 3PY 1.37285 -0.47670 0.29474 -0.28816 -0.14402 92 3PZ -0.45350 -0.90120 0.04847 -0.03212 0.24762 93 4XX 0.01495 -0.00164 -0.00572 -0.00479 0.00054 94 4YY -0.02628 0.00811 0.01238 0.00496 0.00126 95 4ZZ 0.00595 -0.01033 -0.00589 0.00218 0.00275 96 4XY -0.00263 -0.00239 0.00663 -0.00052 -0.00136 97 4XZ -0.00092 0.01344 0.00627 0.00207 0.01219 98 4YZ 0.00506 0.00514 0.02348 -0.00170 -0.00197 99 11 H 1S 0.05922 -0.00900 -0.03392 -0.01513 -0.03028 100 2S 0.65867 0.47094 0.15139 -0.11633 -0.11306 101 12 H 1S 0.03650 0.01797 -0.04195 -0.00548 0.02139 102 2S 0.53293 -0.09843 0.07706 -0.09638 -0.19815 103 13 H 1S 0.00066 0.06447 0.08430 0.04217 -0.00086 104 2S 0.70211 0.13213 0.19526 0.06209 0.05948 105 14 H 1S -0.00074 -0.06444 0.08430 -0.04230 0.00082 106 2S -0.70123 -0.13182 0.19495 -0.06241 -0.05958 107 15 C 1S 0.00001 0.00001 0.00678 -0.00001 0.00000 108 2S -0.00003 -0.00003 -0.02251 0.00005 0.00001 109 2PX -0.00003 -0.00001 0.00885 0.00004 0.00004 110 2PY 0.09117 0.07177 -0.00010 -0.03518 0.31616 111 2PZ -0.00006 0.00002 0.02878 -0.00004 0.00015 112 3S -0.00013 -0.00008 -0.05177 0.00006 0.00003 113 3PX -0.00004 -0.00007 -0.03582 0.00016 -0.00004 114 3PY -0.07857 0.09381 -0.00071 -0.95906 -0.10114 115 3PZ -0.00029 0.00000 0.05969 -0.00031 -0.00002 116 4XX 0.00000 0.00000 -0.00469 0.00000 0.00000 117 4YY -0.00001 0.00000 0.00334 0.00000 -0.00001 118 4ZZ 0.00001 0.00001 0.00190 -0.00001 0.00002 119 4XY -0.00724 -0.00631 0.00001 0.00645 -0.01098 120 4XZ 0.00000 0.00000 -0.00288 0.00001 -0.00001 121 4YZ 0.00156 0.00332 -0.00001 -0.00986 0.01508 122 16 H 1S -0.00001 -0.00001 -0.01419 0.00002 -0.00003 123 2S -0.00008 -0.00002 0.04276 0.00007 0.00001 124 17 H 1S 0.00004 0.00002 0.00720 0.00001 0.00002 125 2S 0.00045 0.00010 -0.06135 -0.00007 -0.00008 126 18 O 1S -0.00212 0.00068 -0.00132 -0.01842 0.04212 127 2S 0.00232 -0.01331 -0.02274 0.05337 -0.03821 128 2PX -0.01727 -0.03938 -0.03669 0.18594 -0.17937 129 2PY 0.00796 0.02602 0.03319 -0.08112 -0.01785 130 2PZ -0.03255 0.00833 -0.01295 -0.15785 0.16680 131 3S 0.00721 0.01936 0.09576 0.17113 -0.92189 132 3PX 0.01096 -0.04510 -0.00224 0.44747 -0.39722 133 3PY -0.01792 0.03116 0.03078 -0.21287 -0.29215 134 3PZ -0.04113 0.04910 -0.00705 -0.41053 0.27615 135 4XX -0.00244 -0.00765 -0.00358 0.00467 0.02428 136 4YY -0.00397 -0.00386 -0.00885 -0.00901 -0.00076 137 4ZZ 0.00188 0.00047 -0.01007 0.00489 0.01833 138 4XY 0.00586 -0.00004 -0.00148 0.02044 0.02168 139 4XZ 0.00771 0.00505 0.00142 -0.00121 0.01205 140 4YZ -0.00537 -0.00456 -0.00267 -0.01790 -0.01721 141 19 O 1S 0.00212 -0.00068 -0.00130 0.01840 -0.04210 142 2S -0.00234 0.01331 -0.02286 -0.05336 0.03813 143 2PX 0.01730 0.03936 -0.03704 -0.18592 0.17937 144 2PY 0.00797 0.02597 -0.03334 -0.08114 -0.01767 145 2PZ 0.03256 -0.00833 -0.01277 0.15775 -0.16671 146 3S -0.00722 -0.01928 0.09571 -0.17080 0.92162 147 3PX -0.01088 0.04512 -0.00285 -0.44740 0.39720 148 3PY -0.01789 0.03116 -0.03108 -0.21317 -0.29175 149 3PZ 0.04113 -0.04907 -0.00651 0.41016 -0.27627 150 4XX 0.00244 0.00766 -0.00360 -0.00467 -0.02430 151 4YY 0.00397 0.00385 -0.00886 0.00904 0.00079 152 4ZZ -0.00189 -0.00048 -0.01009 -0.00492 -0.01836 153 4XY 0.00587 -0.00003 0.00151 0.02044 0.02169 154 4XZ -0.00770 -0.00504 0.00143 0.00121 -0.01203 155 4YZ -0.00536 -0.00456 0.00266 -0.01788 -0.01718 156 20 C 1S 0.00707 0.00781 -0.00108 0.02272 0.11315 157 2S 0.00510 -0.00680 -0.00356 0.00758 -0.12507 158 2PX -0.02771 0.03869 0.00288 -0.12829 0.15937 159 2PY 0.04313 -0.00904 -0.00504 0.24080 0.14955 160 2PZ -0.00633 0.05661 0.01933 0.08488 -0.22700 161 3S -0.28470 -0.08989 -0.02143 -1.25418 -2.60171 162 3PX -0.05047 0.02118 0.03754 -0.70803 1.07737 163 3PY 0.29416 -0.17735 -0.01973 1.79244 1.77053 164 3PZ -0.02145 0.08844 -0.02226 0.29586 -0.98195 165 4XX -0.00157 -0.00080 -0.00319 -0.00393 -0.00536 166 4YY 0.00599 0.00271 0.00032 0.02512 0.02343 167 4ZZ -0.00244 0.00105 0.00006 -0.00402 -0.01368 168 4XY -0.00176 -0.00144 0.00387 -0.00483 -0.00226 169 4XZ 0.00086 -0.00204 -0.00057 0.01350 -0.01115 170 4YZ 0.00090 0.00266 0.00372 -0.00092 -0.00422 171 21 H 1S -0.00773 0.01325 -0.01280 -0.02446 0.06626 172 2S -0.09421 0.28200 0.02639 -0.34153 -0.96108 173 22 C 1S -0.00707 -0.00781 -0.00109 -0.02271 -0.11316 174 2S -0.00513 0.00676 -0.00360 -0.00744 0.12508 175 2PX 0.02770 -0.03857 0.00306 0.12824 -0.15941 176 2PY 0.04312 -0.00906 0.00534 0.24087 0.14946 177 2PZ 0.00630 -0.05659 0.01926 -0.08470 0.22721 178 3S 0.28466 0.08996 -0.02021 1.25360 2.60187 179 3PX 0.05053 -0.02111 0.03840 0.70835 -1.07727 180 3PY 0.29418 -0.17723 0.02180 1.79282 1.76963 181 3PZ 0.02161 -0.08858 -0.02244 -0.29454 0.98365 182 4XX 0.00157 0.00079 -0.00318 0.00392 0.00538 183 4YY -0.00600 -0.00273 0.00029 -0.02511 -0.02341 184 4ZZ 0.00244 -0.00104 0.00005 0.00402 0.01364 185 4XY -0.00176 -0.00143 -0.00388 -0.00482 -0.00228 186 4XZ -0.00086 0.00204 -0.00059 -0.01352 0.01115 187 4YZ 0.00089 0.00266 -0.00371 -0.00094 -0.00425 188 23 H 1S 0.00771 -0.01326 -0.01276 0.02449 -0.06646 189 2S 0.09411 -0.28197 0.02699 0.34163 0.96175 66 67 68 69 70 V V V V V Eigenvalues -- 0.43216 0.47398 0.47795 0.49140 0.50827 1 1 C 1S 0.08007 0.00730 0.04114 0.00014 0.00066 2 2S -0.05673 -0.09490 0.01190 -0.02338 0.13252 3 2PX 0.11013 0.04988 -0.05352 -0.24888 0.09751 4 2PY 0.12925 0.06169 0.05951 -0.00825 -0.00597 5 2PZ -0.14477 -0.02278 0.19039 0.19373 -0.07404 6 3S -2.35147 0.00510 -2.13654 -0.15025 0.00492 7 3PX -0.28514 -0.04171 -1.64547 0.47723 -0.05952 8 3PY 1.87575 -0.03951 0.91791 -0.00680 -0.10309 9 3PZ -0.57094 0.19688 1.79521 -0.34680 0.17718 10 4XX 0.00041 -0.00231 0.02198 -0.01142 0.00872 11 4YY 0.00199 0.01230 -0.00827 0.00918 0.00640 12 4ZZ -0.00841 -0.02266 -0.01410 0.01042 0.00568 13 4XY -0.01701 0.01242 -0.00695 0.02813 -0.01022 14 4XZ 0.01029 0.00882 -0.01373 0.01364 -0.02767 15 4YZ 0.00523 0.01340 0.01279 -0.02801 0.00005 16 2 H 1S 0.08368 0.07555 -0.03352 0.01002 0.02072 17 2S -0.74049 -0.00007 -0.21700 0.02515 0.07765 18 3 C 1S -0.09297 -0.00206 -0.03355 0.00378 0.00423 19 2S 0.03019 -0.05783 0.01641 -0.06461 0.33218 20 2PX -0.04081 0.09800 -0.16389 0.12702 -0.08398 21 2PY -0.15072 0.04999 0.22072 -0.24779 -0.03562 22 2PZ 0.11600 0.12634 0.11084 -0.13654 0.06452 23 3S 3.56250 0.19322 1.44903 0.00082 -0.36899 24 3PX -1.02273 -0.08584 -1.81174 -0.14200 0.06538 25 3PY -2.25653 0.03460 1.70818 0.36934 0.01830 26 3PZ 1.26205 -0.11591 1.45116 0.15634 -0.07986 27 4XX 0.00255 0.00696 -0.01397 -0.01030 0.00995 28 4YY -0.00689 -0.00876 0.02035 0.02345 0.04656 29 4ZZ 0.00744 -0.00205 0.00213 -0.01747 0.01514 30 4XY -0.00893 0.00695 -0.00319 0.01907 -0.00379 31 4XZ -0.00498 0.00168 0.00249 0.01942 -0.03193 32 4YZ 0.00823 -0.00591 0.00464 -0.01973 0.00085 33 4 C 1S 0.09297 -0.00194 0.03357 0.00378 0.00423 34 2S -0.03033 -0.05796 -0.01621 -0.06461 0.33220 35 2PX 0.04083 0.09856 0.16349 0.12698 -0.08403 36 2PY -0.15077 -0.04950 0.22081 0.24805 0.03551 37 2PZ -0.11618 0.12600 -0.11100 -0.13642 0.06455 38 3S -3.56244 0.18794 -1.45111 0.00043 -0.36859 39 3PX 1.02344 -0.08092 1.81168 -0.14120 0.06492 40 3PY -2.25522 -0.03153 1.71074 -0.36874 -0.01892 41 3PZ -1.26350 -0.12023 -1.45064 0.15579 -0.07951 42 4XX -0.00256 0.00699 0.01394 -0.01027 0.00995 43 4YY 0.00683 -0.00884 -0.02035 0.02340 0.04656 44 4ZZ -0.00740 -0.00205 -0.00208 -0.01746 0.01515 45 4XY -0.00892 -0.00697 -0.00313 -0.01909 0.00379 46 4XZ 0.00498 0.00168 -0.00253 0.01940 -0.03192 47 4YZ 0.00825 0.00592 0.00457 0.01977 -0.00083 48 5 C 1S -0.08007 0.00715 -0.04117 0.00014 0.00067 49 2S 0.05685 -0.09485 -0.01159 -0.02349 0.13269 50 2PX -0.11028 0.04994 0.05361 -0.24890 0.09744 51 2PY 0.12930 -0.06138 0.05990 0.00805 0.00617 52 2PZ 0.14493 -0.02294 -0.19038 0.19363 -0.07387 53 3S 2.35152 0.01141 2.13753 -0.14961 0.00425 54 3PX 0.28406 -0.03729 1.64537 0.47775 -0.06015 55 3PY 1.87573 0.04254 0.92000 0.00738 0.10256 56 3PZ 0.57211 0.19256 -1.79605 -0.34783 0.17785 57 4XX -0.00039 -0.00236 -0.02194 -0.01140 0.00872 58 4YY -0.00203 0.01230 0.00822 0.00911 0.00643 59 4ZZ 0.00845 -0.02262 0.01415 0.01046 0.00571 60 4XY -0.01697 -0.01244 -0.00692 -0.02815 0.01023 61 4XZ -0.01030 0.00886 0.01366 0.01361 -0.02766 62 4YZ 0.00523 -0.01334 0.01284 0.02802 -0.00007 63 6 H 1S -0.08376 0.07546 0.03340 0.01000 0.02074 64 2S 0.74091 0.00093 0.21720 0.02522 0.07760 65 7 C 1S -0.05781 -0.00524 -0.00859 -0.00042 -0.00110 66 2S -0.02158 -0.06898 0.00015 -0.06014 -0.00087 67 2PX -0.01455 0.16219 -0.01051 0.07807 0.21369 68 2PY 0.02805 0.05278 -0.18920 0.29523 0.02111 69 2PZ -0.08591 0.16471 0.15341 -0.04018 0.00813 70 3S 1.82636 0.05309 0.03573 0.21142 -0.08722 71 3PX 0.50850 -0.23943 0.06509 -0.13933 -0.28006 72 3PY -0.40558 -0.05205 -1.14329 -0.30696 -0.05891 73 3PZ -1.62435 -0.14287 0.40036 0.03683 0.01660 74 4XX 0.01909 -0.00218 -0.00422 0.01280 -0.00773 75 4YY 0.00214 -0.01656 -0.00721 -0.06118 -0.00620 76 4ZZ -0.02746 -0.00827 0.01038 0.03539 0.00307 77 4XY -0.00208 0.02136 -0.00253 0.01228 0.02777 78 4XZ 0.01024 0.02772 0.02005 -0.00814 0.04333 79 4YZ -0.00175 0.01508 -0.00796 -0.01227 0.00194 80 8 H 1S 0.05304 -0.08412 -0.07725 0.02336 -0.14640 81 2S 0.17287 -0.08875 0.11374 -0.07996 -0.02143 82 9 H 1S 0.05921 0.14008 0.06602 0.02997 0.17004 83 2S 0.28287 -0.06706 -0.03727 -0.04894 -0.06074 84 10 C 1S 0.05782 -0.00517 0.00860 -0.00042 -0.00110 85 2S 0.02158 -0.06908 0.00002 -0.06015 -0.00084 86 2PX 0.01429 0.16213 0.01005 0.07813 0.21362 87 2PY 0.02790 -0.05341 -0.18910 -0.29537 -0.02111 88 2PZ 0.08582 0.16443 -0.15384 -0.04053 0.00816 89 3S -1.82665 0.05244 -0.03531 0.21167 -0.08715 90 3PX -0.50891 -0.23996 -0.06388 -0.13922 -0.28010 91 3PY -0.40652 0.04914 -1.14334 0.30637 0.05936 92 3PZ 1.62439 -0.14308 -0.40091 0.03668 0.01693 93 4XX -0.01906 -0.00221 0.00426 0.01281 -0.00776 94 4YY -0.00216 -0.01652 0.00722 -0.06119 -0.00619 95 4ZZ 0.02746 -0.00827 -0.01038 0.03539 0.00311 96 4XY -0.00208 -0.02138 -0.00242 -0.01226 -0.02780 97 4XZ -0.01031 0.02763 -0.02010 -0.00817 0.04328 98 4YZ -0.00175 -0.01509 -0.00792 0.01220 -0.00194 99 11 H 1S -0.05305 -0.08400 0.07760 0.02339 -0.14640 100 2S -0.17307 -0.08928 -0.11366 -0.07995 -0.02161 101 12 H 1S -0.05927 0.13983 -0.06633 0.02994 0.16995 102 2S -0.28280 -0.06702 0.03738 -0.04889 -0.06069 103 13 H 1S -0.04079 0.00359 -0.03613 0.01159 0.07753 104 2S 1.03637 -0.07751 0.42446 -0.04194 0.04276 105 14 H 1S 0.04079 0.00365 0.03601 0.01155 0.07751 106 2S -1.03643 -0.07918 -0.42425 -0.04200 0.04275 107 15 C 1S 0.00000 0.01003 -0.00001 -0.00755 0.01607 108 2S 0.00007 -0.36572 0.00045 0.00664 -0.09759 109 2PX 0.00005 -0.37707 0.00050 -0.13887 -0.28997 110 2PY -0.10848 -0.00007 0.00501 0.00009 0.00036 111 2PZ -0.00007 0.31847 -0.00042 -0.05659 -0.03656 112 3S -0.00020 0.91961 -0.00121 0.07162 0.12164 113 3PX -0.00003 0.79874 -0.00116 0.39795 0.43541 114 3PY 0.12650 0.00030 0.10549 -0.00010 -0.00071 115 3PZ 0.00015 -0.70952 0.00100 0.12368 0.34543 116 4XX 0.00000 -0.01088 0.00000 0.02613 0.03731 117 4YY 0.00000 0.03630 -0.00004 -0.00517 -0.00495 118 4ZZ -0.00001 -0.01433 0.00003 -0.02865 -0.01857 119 4XY 0.00484 0.00000 0.00374 -0.00001 -0.00001 120 4XZ 0.00000 0.01529 -0.00003 0.01366 -0.00820 121 4YZ -0.00822 0.00000 -0.00878 0.00001 0.00002 122 16 H 1S 0.00001 0.05642 -0.00012 0.11213 0.14994 123 2S 0.00007 0.05054 -0.00008 0.09430 0.07491 124 17 H 1S -0.00002 0.03696 -0.00003 -0.07931 -0.08968 125 2S -0.00001 0.00397 0.00001 -0.07713 -0.24447 126 18 O 1S -0.00187 0.01081 0.00847 0.00173 -0.01451 127 2S 0.02439 0.05188 0.01333 0.03072 0.13461 128 2PX 0.04319 -0.06614 -0.01168 -0.02350 -0.00459 129 2PY -0.02802 0.08556 -0.04260 -0.07259 0.11358 130 2PZ 0.01783 0.04853 0.07964 -0.00524 -0.13821 131 3S 0.02155 -0.49438 -0.13172 -0.07031 -0.26355 132 3PX -0.00350 0.04414 -0.11392 -0.07302 -0.06746 133 3PY 0.01748 -0.33908 0.01491 0.01396 -0.01181 134 3PZ 0.00912 -0.00452 0.06748 -0.07327 -0.03825 135 4XX 0.00512 0.05358 0.01298 0.00813 0.01014 136 4YY 0.01151 -0.05520 0.01121 0.01385 0.02058 137 4ZZ 0.00652 0.04801 0.01694 0.02074 0.02276 138 4XY -0.00423 0.02188 0.00794 0.01260 -0.00404 139 4XZ -0.00978 0.01921 -0.01775 -0.01576 0.03914 140 4YZ 0.00900 -0.02337 0.00250 -0.00084 0.00754 141 19 O 1S 0.00186 0.01079 -0.00851 0.00173 -0.01452 142 2S -0.02443 0.05189 -0.01348 0.03074 0.13458 143 2PX -0.04323 -0.06609 0.01185 -0.02345 -0.00450 144 2PY -0.02798 -0.08575 -0.04243 0.07261 -0.11340 145 2PZ -0.01785 0.04823 -0.07983 -0.00525 -0.13843 146 3S -0.02125 -0.49422 0.13305 -0.07038 -0.26335 147 3PX 0.00347 0.04434 0.11387 -0.07306 -0.06766 148 3PY 0.01726 0.33914 0.01412 -0.01391 0.01173 149 3PZ -0.00916 -0.00439 -0.06741 -0.07327 -0.03808 150 4XX -0.00514 0.05354 -0.01312 0.00813 0.01012 151 4YY -0.01150 -0.05526 -0.01109 0.01387 0.02061 152 4ZZ -0.00654 0.04801 -0.01708 0.02073 0.02275 153 4XY -0.00423 -0.02183 0.00800 -0.01259 0.00408 154 4XZ 0.00975 0.01925 0.01773 -0.01576 0.03914 155 4YZ 0.00900 0.02327 0.00245 0.00082 -0.00759 156 20 C 1S -0.00852 -0.00395 0.00860 -0.00100 0.02782 157 2S 0.00035 -0.21686 -0.06340 0.08094 0.01548 158 2PX -0.01234 -0.05367 0.10284 -0.19429 0.16426 159 2PY -0.01562 0.31618 -0.06992 0.02000 -0.20543 160 2PZ -0.02133 0.10313 -0.11339 -0.10975 -0.29668 161 3S 0.24253 0.06180 0.06707 -0.02890 -0.07275 162 3PX 0.06045 0.04791 0.10777 0.22587 -0.16288 163 3PY -0.09736 -0.42502 -0.15036 0.02414 0.19097 164 3PZ 0.03025 -0.22577 -0.09953 0.13224 0.32461 165 4XX 0.00106 0.00758 -0.00263 0.00457 -0.00944 166 4YY -0.00310 -0.07463 -0.00896 0.00700 0.01803 167 4ZZ 0.00218 0.02594 0.00880 0.00178 0.03210 168 4XY 0.00295 -0.00275 0.00244 0.01433 -0.02748 169 4XZ -0.00124 0.02767 -0.00473 -0.00536 -0.02622 170 4YZ -0.00144 0.00258 0.00129 -0.02036 -0.00774 171 21 H 1S -0.00191 -0.07796 0.02205 0.08499 0.19778 172 2S -0.07248 -0.02461 -0.02993 -0.08744 0.04196 173 22 C 1S 0.00852 -0.00399 -0.00859 -0.00100 0.02781 174 2S -0.00008 -0.21674 0.06390 0.08107 0.01569 175 2PX 0.01223 -0.05403 -0.10242 -0.19439 0.16397 176 2PY -0.01536 -0.31623 -0.06922 -0.02010 0.20553 177 2PZ 0.02129 0.10343 0.11307 -0.10979 -0.29638 178 3S -0.24252 0.06146 -0.06728 -0.02917 -0.07294 179 3PX -0.06015 0.04799 -0.10815 0.22592 -0.16259 180 3PY -0.09778 0.42464 -0.15136 -0.02414 -0.19074 181 3PZ -0.03030 -0.22552 0.09988 0.13203 0.32415 182 4XX -0.00107 0.00758 0.00259 0.00455 -0.00942 183 4YY 0.00318 -0.07467 0.00914 0.00702 0.01804 184 4ZZ -0.00221 0.02589 -0.00885 0.00180 0.03212 185 4XY 0.00291 0.00273 0.00246 -0.01433 0.02750 186 4XZ 0.00120 0.02771 0.00467 -0.00537 -0.02621 187 4YZ -0.00143 -0.00268 0.00128 0.02037 0.00774 188 23 H 1S 0.00192 -0.07820 -0.02188 0.08503 0.19783 189 2S 0.07225 -0.02425 0.03005 -0.08765 0.04204 71 72 73 74 75 V V V V V Eigenvalues -- 0.52316 0.54651 0.54787 0.54867 0.56890 1 1 C 1S 0.00900 -0.00573 -0.00062 0.00298 -0.01433 2 2S -0.00218 0.04283 -0.05126 -0.00459 0.08384 3 2PX -0.10652 -0.08844 0.06880 0.10142 0.31264 4 2PY -0.03799 -0.07650 0.15413 0.08847 0.03783 5 2PZ -0.12381 0.08081 -0.04207 0.04497 -0.10974 6 3S -0.34165 -0.12871 0.16818 0.27559 1.12965 7 3PX 0.14069 0.16673 -0.18442 -0.04839 -0.09952 8 3PY 0.32856 0.13326 -0.27451 -0.41033 -0.75551 9 3PZ 0.35715 0.01489 0.01979 -0.03806 -0.21638 10 4XX 0.01346 0.00415 -0.02916 0.00070 -0.00190 11 4YY 0.01939 -0.00540 0.05563 -0.00805 0.01812 12 4ZZ -0.02596 0.00279 -0.03653 0.01742 0.00639 13 4XY -0.00180 -0.00194 -0.00006 0.01284 -0.00470 14 4XZ 0.01478 0.00885 0.00268 -0.02605 -0.04060 15 4YZ 0.03560 0.01214 -0.01242 -0.01925 -0.02383 16 2 H 1S 0.04054 -0.06005 0.26260 -0.01851 0.11208 17 2S -0.13434 -0.00502 -0.08631 0.20391 0.24340 18 3 C 1S -0.00607 0.00082 0.00973 -0.00167 0.04597 19 2S -0.18008 -0.02106 0.09782 0.18979 0.09111 20 2PX -0.01265 -0.01909 -0.01721 0.19934 0.02000 21 2PY 0.18851 -0.05077 0.00059 -0.09626 0.23798 22 2PZ 0.04509 -0.03570 -0.16485 0.26886 0.07346 23 3S 0.37952 -0.05693 -0.15685 -0.27762 -0.97547 24 3PX -0.09664 0.01602 0.00302 -0.05850 0.66273 25 3PY -0.22972 0.14560 0.03900 0.19643 -0.32598 26 3PZ -0.04110 -0.00796 0.14361 -0.27140 -0.61402 27 4XX 0.01531 0.00519 -0.00690 0.00161 -0.01362 28 4YY -0.04919 -0.01489 0.01361 0.04495 0.06041 29 4ZZ 0.00327 0.00223 0.02885 -0.01519 0.00261 30 4XY 0.00937 0.00384 0.03010 -0.01845 -0.00521 31 4XZ 0.00374 0.00503 -0.04116 0.00972 -0.03634 32 4YZ -0.00033 -0.00370 -0.03200 -0.00162 0.00609 33 4 C 1S -0.00607 -0.00100 0.00965 -0.00164 -0.04592 34 2S -0.18011 0.02009 0.09807 0.18973 -0.09149 35 2PX -0.01253 0.02039 -0.01682 0.19935 -0.01957 36 2PY -0.18855 -0.05032 -0.00122 0.09633 0.23890 37 2PZ 0.04499 0.04006 -0.16413 0.26879 -0.07353 38 3S 0.37961 0.05879 -0.15474 -0.27881 0.97567 39 3PX -0.09676 -0.01658 0.00138 -0.05796 -0.66285 40 3PY 0.22962 0.14552 -0.03788 -0.19689 -0.32759 41 3PZ -0.04083 0.00407 0.14456 -0.27214 0.61392 42 4XX 0.01531 -0.00506 -0.00698 0.00160 0.01363 43 4YY -0.04920 0.01484 0.01376 0.04491 -0.06035 44 4ZZ 0.00327 -0.00281 0.02883 -0.01516 -0.00269 45 4XY -0.00934 0.00450 -0.03002 0.01839 -0.00511 46 4XZ 0.00373 -0.00422 -0.04122 0.00974 0.03636 47 4YZ 0.00030 -0.00431 0.03191 0.00168 0.00595 48 5 C 1S 0.00900 0.00576 -0.00051 0.00294 0.01419 49 2S -0.00235 -0.04165 -0.05206 -0.00415 -0.08408 50 2PX -0.10648 0.08771 0.07003 0.10129 -0.31267 51 2PY 0.03800 -0.07367 -0.15548 -0.08810 0.03814 52 2PZ -0.12381 -0.07971 -0.04330 0.04554 0.10993 53 3S -0.34129 0.12610 0.16872 0.27565 -1.12961 54 3PX 0.14049 -0.16330 -0.18784 -0.04765 0.10068 55 3PY -0.32859 0.12918 0.27617 0.41038 -0.75615 56 3PZ 0.35689 -0.01517 0.02077 -0.03817 0.21506 57 4XX 0.01346 -0.00356 -0.02923 0.00073 0.00202 58 4YY 0.01941 0.00428 0.05568 -0.00808 -0.01832 59 4ZZ -0.02599 -0.00200 -0.03657 0.01747 -0.00649 60 4XY 0.00178 -0.00198 0.00000 -0.01280 -0.00485 61 4XZ 0.01482 -0.00901 0.00256 -0.02606 0.04081 62 4YZ -0.03556 0.01200 0.01269 0.01918 -0.02389 63 6 H 1S 0.04050 0.05487 0.26351 -0.01873 -0.11331 64 2S -0.13425 0.00737 -0.08638 0.20412 -0.24324 65 7 C 1S 0.00316 0.00388 0.00071 0.00093 -0.00264 66 2S -0.11641 -0.04191 -0.06182 0.10021 0.11657 67 2PX -0.01443 -0.10395 -0.06426 0.23237 0.04364 68 2PY -0.07457 0.07190 0.19349 -0.06881 0.05740 69 2PZ 0.27266 0.11057 0.09817 -0.27171 -0.16910 70 3S 0.15268 0.28552 -0.17440 -0.21721 -0.55999 71 3PX -0.00044 -0.04825 0.11616 -0.26122 -0.31123 72 3PY 0.04478 -0.15697 -0.25228 0.12118 0.31109 73 3PZ -0.32952 -0.08266 -0.05895 0.35151 0.42674 74 4XX 0.00287 -0.01026 0.02625 -0.03054 -0.00339 75 4YY -0.00473 0.00983 -0.04661 0.02885 0.00372 76 4ZZ -0.01541 0.00909 -0.00702 0.01713 -0.00005 77 4XY 0.00623 0.00262 -0.02236 0.01536 0.00005 78 4XZ 0.02145 -0.00642 -0.00207 0.01431 0.01263 79 4YZ 0.00579 -0.00449 0.03317 0.01471 0.00830 80 8 H 1S -0.00179 -0.01629 0.15687 -0.13290 -0.08373 81 2S -0.01797 -0.15934 0.00765 0.10883 -0.22174 82 9 H 1S 0.06254 -0.00730 0.06215 0.05783 0.06032 83 2S -0.05188 0.04594 -0.01745 -0.02809 0.01688 84 10 C 1S 0.00315 -0.00388 0.00065 0.00097 0.00268 85 2S -0.11636 0.04340 -0.06125 0.09999 -0.11683 86 2PX -0.01459 0.10631 -0.06226 0.23215 -0.04363 87 2PY 0.07440 0.07582 -0.19199 0.06859 0.05835 88 2PZ 0.27256 -0.11327 0.09628 -0.27114 0.16985 89 3S 0.15252 -0.28304 -0.17934 -0.21622 0.56137 90 3PX -0.00022 0.04468 0.11706 -0.26186 0.31112 91 3PY -0.04461 -0.16195 0.25005 -0.12092 0.30983 92 3PZ -0.32935 0.08481 -0.05722 0.35143 -0.42737 93 4XX 0.00286 0.00964 0.02640 -0.03060 0.00333 94 4YY -0.00473 -0.00887 -0.04675 0.02892 -0.00359 95 4ZZ -0.01541 -0.00887 -0.00721 0.01718 0.00007 96 4XY -0.00625 0.00209 0.02242 -0.01539 -0.00003 97 4XZ 0.02146 0.00656 -0.00193 0.01422 -0.01262 98 4YZ -0.00578 -0.00388 -0.03326 -0.01468 0.00838 99 11 H 1S -0.00182 0.01265 0.15714 -0.13295 0.08340 100 2S -0.01800 0.15959 0.01097 0.10808 0.22180 101 12 H 1S 0.06255 0.00651 0.06226 0.05769 -0.06043 102 2S -0.05185 -0.04561 -0.01838 -0.02790 -0.01685 103 13 H 1S -0.01087 -0.02235 0.26195 -0.05807 0.16802 104 2S -0.04800 -0.06444 -0.12055 0.01482 -0.20180 105 14 H 1S -0.01087 0.01709 0.26209 -0.05810 -0.16846 106 2S -0.04799 0.06684 -0.11920 0.01428 0.20196 107 15 C 1S -0.01516 0.00001 -0.00370 -0.02237 0.00001 108 2S 0.14630 -0.00089 0.13462 0.25085 -0.00009 109 2PX 0.06812 -0.00125 0.17688 0.28066 0.00012 110 2PY 0.00024 -0.85369 -0.00828 0.00191 -0.25684 111 2PZ -0.45833 0.00122 -0.22751 -0.30707 -0.00008 112 3S -0.30193 0.00159 -0.23399 -0.34797 -0.00002 113 3PX -0.11570 0.00487 -0.63669 -0.65879 -0.00053 114 3PY -0.00042 1.46728 0.01417 -0.00344 0.53665 115 3PZ 0.94746 -0.00422 0.73191 0.94266 0.00033 116 4XX 0.02769 -0.00004 0.00806 0.01265 0.00000 117 4YY -0.03413 0.00024 -0.02565 -0.01949 0.00002 118 4ZZ -0.03184 -0.00014 0.00546 -0.02085 -0.00002 119 4XY 0.00000 0.04317 0.00045 -0.00009 0.03030 120 4XZ -0.00050 0.00026 -0.03063 -0.01634 -0.00002 121 4YZ 0.00000 -0.05045 -0.00051 0.00011 -0.02429 122 16 H 1S 0.06047 0.00081 -0.09399 -0.06865 -0.00008 123 2S 0.03875 0.00167 -0.19636 -0.13582 -0.00023 124 17 H 1S -0.16538 0.00070 -0.13142 -0.22933 -0.00008 125 2S -0.22744 0.00110 -0.20210 -0.31226 0.00004 126 18 O 1S -0.00212 0.00736 0.00128 0.00432 0.00342 127 2S -0.14003 -0.09639 -0.01449 -0.15625 -0.07778 128 2PX -0.10178 0.02634 0.07685 -0.02836 -0.10066 129 2PY -0.15674 -0.21093 -0.04237 -0.11598 -0.14914 130 2PZ -0.08782 -0.05665 -0.03847 -0.04622 0.04623 131 3S 0.61735 0.27828 0.08567 0.56781 0.54552 132 3PX -0.00945 -0.21827 -0.05220 0.01071 -0.04141 133 3PY 0.19751 0.01620 0.02292 0.15429 0.09891 134 3PZ -0.12200 0.25797 0.06639 0.01179 -0.02124 135 4XX -0.04012 -0.02049 -0.01317 -0.03959 0.00340 136 4YY 0.00207 -0.00009 0.02093 -0.00651 -0.01381 137 4ZZ -0.04403 -0.01479 -0.01070 -0.04204 0.00359 138 4XY 0.00355 -0.05379 -0.01885 -0.01236 -0.00360 139 4XZ -0.03601 -0.01634 0.01265 -0.02838 -0.05643 140 4YZ 0.00379 0.05908 0.02321 0.01758 -0.00435 141 19 O 1S -0.00213 -0.00738 0.00113 0.00435 -0.00341 142 2S -0.14001 0.09607 -0.01244 -0.15664 0.07765 143 2PX -0.10175 -0.02798 0.07650 -0.02824 0.10075 144 2PY 0.15680 -0.21142 0.03814 0.11690 -0.14941 145 2PZ -0.08783 0.05691 -0.03740 -0.04639 -0.04638 146 3S 0.61756 -0.27771 0.07944 0.56889 -0.54574 147 3PX -0.00937 0.21917 -0.04800 0.00975 0.04112 148 3PY -0.19750 0.01619 -0.02252 -0.15434 0.09887 149 3PZ -0.12219 -0.25914 0.06137 0.01276 0.02156 150 4XX -0.04012 0.02057 -0.01277 -0.03969 -0.00352 151 4YY 0.00209 -0.00042 0.02100 -0.00648 0.01379 152 4ZZ -0.04406 0.01489 -0.01040 -0.04212 -0.00360 153 4XY -0.00352 -0.05409 0.01782 0.01261 -0.00359 154 4XZ -0.03600 0.01597 0.01304 -0.02843 0.05650 155 4YZ -0.00377 0.05944 -0.02206 -0.01780 -0.00432 156 20 C 1S -0.00945 0.04602 -0.00620 -0.02140 0.01972 157 2S 0.01702 -0.04328 -0.16639 0.00766 -0.08493 158 2PX -0.33516 -0.14945 0.28906 -0.00186 0.43693 159 2PY 0.06271 0.17912 0.13425 0.18546 -0.07072 160 2PZ -0.13056 -0.03272 0.02806 0.07930 -0.05774 161 3S -0.14368 -1.08434 -0.00344 -0.13704 -0.12433 162 3PX 0.40261 0.68816 -0.53523 -0.14160 -0.89889 163 3PY -0.19261 0.72769 -0.37467 -0.35592 0.13499 164 3PZ 0.17592 -0.27292 0.14971 -0.03112 0.07813 165 4XX -0.02496 -0.00934 -0.00449 0.00149 0.01659 166 4YY 0.00106 0.02196 -0.03064 -0.00924 -0.00738 167 4ZZ 0.00249 -0.01013 0.01528 -0.00808 0.02189 168 4XY 0.02335 0.01371 -0.04761 -0.00776 0.00656 169 4XZ 0.01121 -0.01156 0.01515 0.02012 -0.02830 170 4YZ -0.02612 -0.01528 0.00171 0.00886 0.00062 171 21 H 1S 0.09114 0.08718 0.00320 -0.12384 0.04050 172 2S 0.08657 -0.39385 0.30944 0.18526 0.03428 173 22 C 1S -0.00948 -0.04596 -0.00714 -0.02121 -0.01974 174 2S 0.01723 0.04628 -0.16554 0.00750 0.08420 175 2PX -0.33531 0.14393 0.29134 -0.00237 -0.43696 176 2PY -0.06268 0.18105 -0.13057 -0.18626 -0.07046 177 2PZ -0.13067 0.03230 0.02892 0.07915 0.05720 178 3S -0.14350 1.08404 0.01810 -0.14186 0.12587 179 3PX 0.40214 -0.67827 -0.54733 -0.13885 0.89853 180 3PY 0.19302 0.72134 0.38877 0.35275 0.13423 181 3PZ 0.17612 0.27092 0.15468 -0.03228 -0.07765 182 4XX -0.02496 0.00943 -0.00432 0.00146 -0.01653 183 4YY 0.00107 -0.02139 -0.03113 -0.00914 0.00732 184 4ZZ 0.00251 0.00979 0.01546 -0.00812 -0.02200 185 4XY -0.02336 0.01282 0.04785 0.00767 0.00653 186 4XZ 0.01118 0.01135 0.01547 0.02010 0.02835 187 4YZ 0.02613 -0.01533 -0.00206 -0.00880 0.00051 188 23 H 1S 0.09102 -0.08783 0.00127 -0.12355 -0.04104 189 2S 0.08676 0.38892 0.31728 0.18366 -0.03457 76 77 78 79 80 V V V V V Eigenvalues -- 0.57935 0.60745 0.61336 0.61822 0.63632 1 1 C 1S -0.04626 -0.03218 -0.00295 0.02850 -0.00128 2 2S 0.00211 -0.03515 -0.14764 -0.06687 0.05534 3 2PX -0.02329 -0.01978 -0.15844 0.19081 0.12190 4 2PY -0.11223 -0.11450 0.06964 -0.08393 0.01300 5 2PZ 0.00267 -0.12940 -0.05853 0.22758 0.47146 6 3S -0.12056 -0.08020 0.47141 -0.23629 -0.46992 7 3PX 0.30212 0.45472 0.09800 -0.42719 -0.18790 8 3PY 0.07695 0.24501 -0.41881 0.77797 0.26955 9 3PZ -0.12509 -0.32229 0.05120 -0.09792 -0.60585 10 4XX 0.02313 0.01953 -0.01654 0.03110 0.01820 11 4YY -0.03214 -0.03848 -0.02954 -0.03270 -0.01891 12 4ZZ -0.04533 -0.03164 0.02864 0.01854 0.00443 13 4XY 0.03577 0.02187 0.02097 -0.01407 -0.02060 14 4XZ 0.06397 0.05138 -0.02252 -0.00507 0.01100 15 4YZ 0.01039 0.03628 0.02627 -0.01165 -0.01807 16 2 H 1S -0.23776 -0.16250 -0.10838 -0.06022 -0.02520 17 2S 0.00823 -0.03132 0.24794 -0.31268 -0.05872 18 3 C 1S 0.02288 0.01994 -0.00852 -0.02363 -0.02650 19 2S -0.06293 -0.14387 -0.12610 -0.22362 0.02173 20 2PX 0.22294 -0.05263 -0.48260 -0.08616 0.26922 21 2PY -0.28168 -0.11637 -0.06862 0.17226 -0.07883 22 2PZ -0.12531 -0.25553 -0.26123 0.06309 0.15224 23 3S -0.04538 0.00578 0.11453 0.67875 0.29970 24 3PX -0.20060 0.31673 0.61794 -0.09244 -0.61275 25 3PY 0.30309 -0.24751 0.23486 -0.19846 -0.08352 26 3PZ 0.02762 -0.02218 0.09257 0.11220 0.09992 27 4XX -0.01054 0.00323 0.01418 -0.02513 -0.02656 28 4YY 0.02664 -0.01795 -0.00206 -0.04665 -0.01842 29 4ZZ 0.00416 0.00125 -0.06271 0.00919 0.02952 30 4XY -0.01573 -0.00185 0.02489 -0.01470 0.01088 31 4XZ -0.01694 -0.01547 0.04334 0.03464 0.01493 32 4YZ 0.02140 0.00092 0.02863 0.02741 0.00044 33 4 C 1S 0.02307 -0.01977 -0.00850 -0.02380 0.02650 34 2S -0.06303 0.14485 -0.12645 -0.22258 -0.02187 35 2PX 0.22315 0.05267 -0.48216 -0.08569 -0.26978 36 2PY 0.28130 -0.11476 0.06879 -0.17315 -0.07847 37 2PZ -0.12525 0.25421 -0.26143 0.06495 -0.15272 38 3S -0.04861 -0.00991 0.11501 0.67939 -0.29950 39 3PX -0.19797 -0.31527 0.61768 -0.09525 0.61358 40 3PY -0.30166 -0.24987 -0.23378 0.19649 -0.08397 41 3PZ 0.02513 0.02165 0.09238 0.11265 -0.09998 42 4XX -0.01060 -0.00309 0.01415 -0.02518 0.02656 43 4YY 0.02683 0.01826 -0.00208 -0.04649 0.01846 44 4ZZ 0.00416 -0.00142 -0.06271 0.00916 -0.02961 45 4XY 0.01573 -0.00198 -0.02492 0.01467 0.01089 46 4XZ -0.01706 0.01531 0.04330 0.03481 -0.01489 47 4YZ -0.02142 0.00103 -0.02858 -0.02744 0.00039 48 5 C 1S -0.04640 0.03190 -0.00304 0.02874 0.00123 49 2S 0.00225 0.03554 -0.14756 -0.06679 -0.05555 50 2PX -0.02221 0.01801 -0.15821 0.19108 -0.12228 51 2PY 0.11245 -0.11499 -0.06931 0.08286 0.01337 52 2PZ 0.00260 0.12776 -0.05807 0.22863 -0.47162 53 3S -0.11669 0.08178 0.47095 -0.23614 0.47071 54 3PX 0.30267 -0.45102 0.09850 -0.43054 0.18810 55 3PY -0.07483 0.25015 0.41800 -0.77654 0.26986 56 3PZ -0.12696 0.32271 0.04984 -0.09571 0.60617 57 4XX 0.02320 -0.01972 -0.01647 0.03098 -0.01820 58 4YY -0.03221 0.03858 -0.02964 -0.03247 0.01883 59 4ZZ -0.04538 0.03153 0.02858 0.01876 -0.00444 60 4XY -0.03581 0.02170 -0.02098 0.01426 -0.02069 61 4XZ 0.06396 -0.05128 -0.02240 -0.00542 -0.01099 62 4YZ -0.01033 0.03610 -0.02634 0.01184 -0.01810 63 6 H 1S -0.23791 0.16227 -0.10878 -0.05917 0.02483 64 2S 0.00908 0.03373 0.24786 -0.31260 0.05927 65 7 C 1S 0.01475 0.00275 -0.00447 -0.00857 0.02529 66 2S -0.12541 -0.14550 0.01746 -0.02055 -0.23412 67 2PX -0.00906 -0.09538 0.16372 -0.06177 -0.07805 68 2PY -0.24675 0.04559 -0.05497 0.33705 0.31942 69 2PZ 0.33526 0.38643 -0.05376 0.02861 -0.01496 70 3S 0.33026 0.51330 -0.01990 -0.10070 1.00038 71 3PX -0.05087 0.20174 -0.29587 0.19897 0.18627 72 3PY 0.35125 0.01556 0.17890 -0.64551 -0.75618 73 3PZ -0.39487 -1.03829 0.28738 -0.20156 -0.11190 74 4XX -0.00544 0.01693 -0.02313 0.03493 -0.03161 75 4YY 0.01432 -0.00199 0.02671 -0.06350 0.03135 76 4ZZ -0.00035 -0.02038 -0.00270 0.00934 0.00901 77 4XY 0.01810 0.00334 0.01063 0.00904 0.00518 78 4XZ 0.00124 0.00800 0.01001 0.01345 -0.02597 79 4YZ -0.00830 0.00070 -0.00250 -0.04212 -0.01764 80 8 H 1S -0.01243 0.06799 -0.15698 0.00636 0.03296 81 2S -0.01712 0.01818 -0.09276 0.12540 0.13477 82 9 H 1S 0.02440 0.02230 -0.06173 0.03835 0.04345 83 2S 0.03040 0.10373 -0.07029 0.06581 0.16988 84 10 C 1S 0.01477 -0.00267 -0.00441 -0.00861 -0.02529 85 2S -0.12551 0.14546 0.01676 -0.01941 0.23401 86 2PX -0.00937 0.09602 0.16347 -0.06131 0.07846 87 2PY 0.24607 0.04877 0.05436 -0.33654 0.31955 88 2PZ 0.33557 -0.38596 -0.05308 0.02571 0.01551 89 3S 0.33006 -0.51195 -0.01735 -0.10442 -1.00034 90 3PX -0.05132 -0.20371 -0.29570 0.19776 -0.18718 91 3PY -0.35194 0.00949 -0.17790 0.64574 -0.75657 92 3PZ -0.39522 1.03906 0.28532 -0.19374 0.11131 93 4XX -0.00546 -0.01719 -0.02318 0.03483 0.03155 94 4YY 0.01433 0.00251 0.02676 -0.06354 -0.03131 95 4ZZ -0.00034 0.02028 -0.00271 0.00952 -0.00901 96 4XY -0.01811 0.00335 -0.01066 -0.00902 0.00513 97 4XZ 0.00126 -0.00813 0.00994 0.01342 0.02603 98 4YZ 0.00829 0.00046 0.00254 0.04208 -0.01761 99 11 H 1S -0.01270 -0.06827 -0.15683 0.00581 -0.03331 100 2S -0.01803 -0.01904 -0.09270 0.12507 -0.13502 101 12 H 1S 0.02462 -0.02271 -0.06167 0.03824 -0.04345 102 2S 0.03060 -0.10409 -0.06963 0.06498 -0.16973 103 13 H 1S 0.01099 0.04125 -0.20326 -0.23009 -0.06961 104 2S 0.00061 -0.14012 -0.08624 0.12212 0.16885 105 14 H 1S 0.01154 -0.04013 -0.20321 -0.23044 0.06924 106 2S -0.00044 0.13920 -0.08632 0.12330 -0.16905 107 15 C 1S 0.00670 -0.00001 -0.00312 0.00172 -0.00001 108 2S -0.03522 0.00003 0.00716 -0.03272 -0.00009 109 2PX 0.08794 0.00021 0.02116 -0.02729 0.00003 110 2PY 0.00049 0.04614 -0.00004 0.00043 0.00717 111 2PZ -0.04560 0.00038 -0.08450 -0.12319 -0.00018 112 3S -0.01876 0.00004 0.07423 0.07541 0.00035 113 3PX -0.46616 -0.00035 -0.14467 -0.05385 -0.00033 114 3PY -0.00117 -0.09979 0.00007 -0.00102 -0.07584 115 3PZ 0.29358 -0.00136 0.34148 0.52034 0.00078 116 4XX 0.00063 -0.00001 0.01685 0.00843 0.00002 117 4YY -0.00667 -0.00007 -0.01211 0.01984 -0.00002 118 4ZZ 0.00256 0.00007 -0.01031 -0.02789 -0.00003 119 4XY -0.00005 0.02052 -0.00002 0.00007 0.01141 120 4XZ -0.03120 0.00007 -0.01173 -0.03021 -0.00004 121 4YZ 0.00004 -0.00655 0.00000 0.00002 0.00526 122 16 H 1S -0.08737 -0.00003 0.00097 -0.02265 -0.00007 123 2S -0.20523 -0.00034 -0.09476 -0.00137 -0.00022 124 17 H 1S -0.08741 0.00042 -0.10537 -0.19912 -0.00030 125 2S -0.05873 0.00053 -0.14874 -0.19913 -0.00037 126 18 O 1S 0.00312 -0.00518 -0.00036 0.00265 -0.00252 127 2S -0.02570 0.02884 -0.02004 -0.06315 0.05431 128 2PX 0.05945 -0.07549 -0.00518 -0.03018 -0.01944 129 2PY 0.10340 -0.09315 -0.03112 0.13852 -0.02636 130 2PZ -0.03156 0.05444 -0.04678 -0.04779 -0.04095 131 3S -0.12514 0.39275 0.09126 0.00328 -0.03949 132 3PX -0.10636 0.16430 0.02282 -0.05290 0.02379 133 3PY -0.01769 0.07620 -0.03012 -0.02689 -0.03790 134 3PZ 0.10305 -0.11047 -0.00062 0.02934 -0.03686 135 4XX -0.03167 0.05006 0.00143 -0.03250 0.03821 136 4YY -0.00099 -0.00495 -0.00501 -0.02295 0.00359 137 4ZZ -0.00327 0.00956 -0.00516 -0.01440 0.00612 138 4XY -0.01988 0.01746 0.00224 -0.02091 -0.00112 139 4XZ 0.03234 -0.05519 0.00752 0.01439 -0.01012 140 4YZ 0.00813 -0.01182 0.00722 0.00973 0.00319 141 19 O 1S 0.00313 0.00518 -0.00038 0.00270 0.00254 142 2S -0.02592 -0.02859 -0.01986 -0.06346 -0.05451 143 2PX 0.05895 0.07584 -0.00541 -0.02972 0.01946 144 2PY -0.10269 -0.09232 0.03137 -0.13892 -0.02637 145 2PZ -0.03139 -0.05426 -0.04673 -0.04821 0.04077 146 3S -0.12289 -0.39295 0.09206 0.00092 0.03963 147 3PX -0.10637 -0.16418 0.02323 -0.05419 -0.02388 148 3PY 0.01726 0.07620 0.03005 0.02742 -0.03769 149 3PZ 0.10298 0.11054 -0.00100 0.03035 0.03697 150 4XX -0.03157 -0.04992 0.00160 -0.03284 -0.03826 151 4YY -0.00104 0.00508 -0.00502 -0.02292 -0.00364 152 4ZZ -0.00325 -0.00949 -0.00512 -0.01449 -0.00615 153 4XY 0.01985 0.01729 -0.00226 0.02102 -0.00113 154 4XZ 0.03207 0.05517 0.00737 0.01475 0.01016 155 4YZ -0.00812 -0.01176 -0.00719 -0.00984 0.00317 156 20 C 1S -0.00536 -0.01846 -0.01193 -0.00908 -0.01502 157 2S -0.34755 -0.22813 -0.13612 -0.21760 0.14349 158 2PX 0.10662 0.17644 0.12741 0.04070 0.01472 159 2PY -0.05984 -0.33638 0.16258 -0.07048 -0.23735 160 2PZ -0.12462 -0.23624 0.04744 -0.12770 -0.11716 161 3S 0.64554 0.65983 -0.03108 0.46462 -0.68249 162 3PX -0.26385 -0.53529 -0.14654 -0.14396 -0.17661 163 3PY 0.16052 0.33395 -0.39433 0.21000 0.76886 164 3PZ 0.19538 0.51821 0.00394 0.06705 -0.15627 165 4XX 0.01618 0.02774 -0.02573 0.00541 0.05019 166 4YY -0.03588 -0.06437 -0.03847 -0.01211 -0.04361 167 4ZZ -0.01961 0.00811 0.02285 -0.02904 0.00404 168 4XY -0.01727 -0.00327 -0.01259 -0.01363 0.00556 169 4XZ 0.01736 -0.00244 0.01810 0.01521 0.00564 170 4YZ 0.04662 0.00491 0.00039 0.05785 0.00839 171 21 H 1S -0.17095 -0.09441 -0.00212 -0.28380 -0.20268 172 2S 0.04899 0.04665 0.18019 0.01086 -0.24451 173 22 C 1S -0.00532 0.01846 -0.01203 -0.00889 0.01498 174 2S -0.34816 0.22870 -0.13631 -0.21626 -0.14421 175 2PX 0.10807 -0.17608 0.12808 0.03941 -0.01420 176 2PY 0.06110 -0.33733 -0.16114 0.06827 -0.23800 177 2PZ -0.12536 0.23694 0.04697 -0.12643 0.11713 178 3S 0.64516 -0.66155 -0.03073 0.45883 0.68281 179 3PX -0.26671 0.53527 -0.14855 -0.13951 0.17563 180 3PY -0.16280 0.33625 0.39203 -0.20910 0.77002 181 3PZ 0.19598 -0.51824 0.00440 0.06364 0.15690 182 4XX 0.01630 -0.02777 -0.02557 0.00525 -0.05024 183 4YY -0.03604 0.06431 -0.03876 -0.01162 0.04346 184 4ZZ -0.01958 -0.00791 0.02290 -0.02917 -0.00400 185 4XY 0.01724 -0.00332 0.01257 0.01359 0.00561 186 4XZ 0.01726 0.00243 0.01811 0.01523 -0.00560 187 4YZ -0.04665 0.00527 -0.00049 -0.05780 0.00840 188 23 H 1S -0.17117 0.09597 -0.00283 -0.28317 0.20236 189 2S 0.04867 -0.04650 0.17992 0.01013 0.24519 81 82 83 84 85 V V V V V Eigenvalues -- 0.66310 0.67864 0.71284 0.72295 0.74095 1 1 C 1S 0.01596 -0.00039 0.01540 0.00177 -0.01016 2 2S -0.13215 -0.19968 -0.31506 -0.15323 -0.06591 3 2PX -0.20681 -0.02796 -0.22103 -0.27884 -0.33007 4 2PY 0.09187 0.21993 0.38863 -0.10206 -0.03067 5 2PZ 0.16112 0.02607 0.03761 -0.57868 -0.07971 6 3S 0.52286 0.56511 0.75128 0.51809 -0.17460 7 3PX -0.05460 0.06058 0.79473 0.18588 0.61959 8 3PY -0.31427 -0.59542 -0.95164 0.28766 0.04389 9 3PZ -0.20194 -0.12232 -0.14117 1.37166 0.13664 10 4XX -0.03425 -0.01573 -0.00042 0.00461 0.00737 11 4YY 0.02155 -0.01495 0.02477 -0.04484 0.00821 12 4ZZ 0.01796 0.02115 -0.01896 0.02194 -0.03448 13 4XY -0.01043 0.01116 0.00610 0.01330 0.01589 14 4XZ -0.03371 0.00784 -0.01103 -0.00163 0.00909 15 4YZ 0.02062 -0.02494 0.01129 -0.01107 0.00450 16 2 H 1S 0.14275 -0.13523 0.05762 -0.09195 0.02530 17 2S -0.00277 0.13446 0.31147 -0.05826 -0.02067 18 3 C 1S -0.04387 -0.04067 -0.02181 -0.00063 -0.02244 19 2S 0.18414 -0.01611 -0.19118 0.03957 0.11300 20 2PX -0.42798 0.01937 0.02955 0.14807 0.36939 21 2PY -0.24125 -0.19968 0.19021 -0.00931 -0.10244 22 2PZ -0.16993 -0.06719 0.12749 0.11250 0.23416 23 3S -0.68060 -0.05532 -0.49725 0.33087 -0.35902 24 3PX 0.68513 -0.02033 0.17926 -0.43408 -0.95791 25 3PY 0.61410 -0.00954 -0.28707 0.08033 0.16000 26 3PZ 0.27670 0.18109 -0.44500 -0.17915 -0.40869 27 4XX 0.01810 -0.00022 -0.01723 -0.00201 0.00084 28 4YY -0.05566 -0.03386 -0.03654 0.00920 -0.01781 29 4ZZ -0.00474 -0.01634 -0.01256 0.00319 0.01673 30 4XY 0.00625 -0.00962 0.05104 -0.03841 0.00897 31 4XZ 0.04064 0.04479 0.05961 -0.00289 0.01288 32 4YZ -0.01271 0.00703 -0.03755 0.01361 -0.00657 33 4 C 1S 0.04389 0.04066 -0.02180 -0.00065 0.02255 34 2S -0.18404 0.01600 -0.19122 0.03963 -0.11357 35 2PX 0.42791 -0.01938 0.02961 0.14907 -0.36913 36 2PY -0.24107 -0.19976 -0.18996 0.00913 -0.10164 37 2PZ 0.16968 0.06703 0.12726 0.11321 -0.23493 38 3S 0.68032 0.05597 -0.49789 0.33142 0.36234 39 3PX -0.68486 0.02022 0.17986 -0.43673 0.95695 40 3PY 0.61372 -0.00948 0.28713 -0.08028 0.15800 41 3PZ -0.27626 -0.18087 -0.44540 -0.17979 0.40978 42 4XX -0.01811 0.00021 -0.01714 -0.00205 -0.00080 43 4YY 0.05572 0.03382 -0.03665 0.00926 0.01791 44 4ZZ 0.00471 0.01636 -0.01255 0.00320 -0.01679 45 4XY 0.00620 -0.00961 -0.05106 0.03839 0.00904 46 4XZ -0.04064 -0.04480 0.05955 -0.00285 -0.01301 47 4YZ -0.01271 0.00700 0.03754 -0.01359 -0.00669 48 5 C 1S -0.01595 0.00040 0.01539 0.00175 0.01016 49 2S 0.13196 0.19972 -0.31514 -0.15342 0.06458 50 2PX 0.20716 0.02787 -0.22059 -0.27966 0.33155 51 2PY 0.09179 0.22004 -0.38861 0.10249 -0.03132 52 2PZ -0.16091 -0.02588 0.03718 -0.57876 0.07732 53 3S -0.52211 -0.56552 0.75262 0.51698 0.17710 54 3PX 0.05413 -0.06059 0.79450 0.18663 -0.62281 55 3PY -0.31365 -0.59602 0.95231 -0.28923 0.04480 56 3PZ 0.20130 0.12216 -0.14049 1.37173 -0.13053 57 4XX 0.03424 0.01574 -0.00042 0.00462 -0.00742 58 4YY -0.02155 0.01497 0.02480 -0.04489 -0.00834 59 4ZZ -0.01795 -0.02117 -0.01896 0.02186 0.03450 60 4XY -0.01045 0.01118 -0.00617 -0.01327 0.01568 61 4XZ 0.03369 -0.00780 -0.01105 -0.00161 -0.00893 62 4YZ 0.02062 -0.02493 -0.01125 0.01101 0.00456 63 6 H 1S -0.14267 0.13517 0.05761 -0.09200 -0.02578 64 2S 0.00295 -0.13466 0.31156 -0.05845 0.02109 65 7 C 1S 0.01274 -0.02764 0.00405 -0.02146 0.00402 66 2S -0.06130 0.31579 -0.10740 0.11679 -0.02071 67 2PX 0.07086 -0.01413 0.09410 0.04702 0.06433 68 2PY 0.29697 -0.45357 -0.08264 0.29189 -0.06625 69 2PZ -0.12000 -0.24324 -0.14115 -0.11000 0.12003 70 3S 0.24899 -1.09511 0.30053 -0.91143 -0.10770 71 3PX -0.11549 -0.11557 -0.30508 -0.18915 -0.20525 72 3PY -0.62617 1.47107 0.38840 -0.66732 0.24601 73 3PZ 0.33572 0.97903 0.40929 0.37692 -0.37193 74 4XX -0.01800 0.00983 -0.02290 0.03436 0.00573 75 4YY 0.02989 -0.03745 0.01014 -0.01433 -0.00690 76 4ZZ -0.00502 0.02597 0.00644 -0.04539 0.00180 77 4XY -0.00147 0.00092 0.01799 -0.02753 0.00012 78 4XZ -0.00003 -0.01832 0.01212 0.00579 0.00861 79 4YZ -0.00858 0.00196 0.06656 -0.00364 0.00254 80 8 H 1S 0.02427 -0.14077 -0.07584 0.01282 0.05483 81 2S 0.07945 -0.35724 -0.19613 -0.08541 -0.07347 82 9 H 1S 0.02139 -0.19722 0.07238 -0.18915 -0.00253 83 2S 0.05679 -0.36643 -0.28866 0.09124 0.09083 84 10 C 1S -0.01274 0.02764 0.00405 -0.02147 -0.00412 85 2S 0.06130 -0.31584 -0.10734 0.11674 0.02065 86 2PX -0.07095 0.01418 0.09461 0.04705 -0.06436 87 2PY 0.29694 -0.45386 0.08270 -0.29154 -0.06725 88 2PZ 0.11999 0.24314 -0.14127 -0.10968 -0.12131 89 3S -0.24891 1.09503 0.30020 -0.91131 0.10447 90 3PX 0.11587 0.11555 -0.30654 -0.18920 0.20498 91 3PY -0.62620 1.47206 -0.38915 0.66680 0.24769 92 3PZ -0.33564 -0.97839 0.40960 0.37571 0.37618 93 4XX 0.01799 -0.00983 -0.02293 0.03437 -0.00567 94 4YY -0.02987 0.03741 0.01020 -0.01434 0.00685 95 4ZZ 0.00502 -0.02595 0.00641 -0.04540 -0.00201 96 4XY -0.00143 0.00091 -0.01801 0.02754 0.00022 97 4XZ 0.00005 0.01834 0.01218 0.00580 -0.00853 98 4YZ -0.00865 0.00206 -0.06658 0.00369 0.00226 99 11 H 1S -0.02423 0.14083 -0.07612 0.01311 -0.05528 100 2S -0.07946 0.35721 -0.19668 -0.08520 0.07272 101 12 H 1S -0.02142 0.19713 0.07253 -0.18936 0.00189 102 2S -0.05706 0.36665 -0.28879 0.09169 -0.09215 103 13 H 1S -0.15104 -0.17449 -0.03559 -0.04064 -0.03690 104 2S -0.04255 0.24961 -0.17641 0.10201 0.11759 105 14 H 1S 0.15111 0.17442 -0.03566 -0.04064 0.03755 106 2S 0.04243 -0.24955 -0.17680 0.10242 -0.11772 107 15 C 1S 0.00001 0.00000 -0.00783 -0.00063 0.00004 108 2S 0.00006 -0.00014 -0.02800 0.03199 0.00036 109 2PX 0.00007 -0.00003 0.14183 -0.04278 0.00016 110 2PY 0.00687 -0.11704 -0.00012 0.00002 -0.00311 111 2PZ 0.00010 -0.00013 0.19909 -0.00987 0.00011 112 3S -0.00017 0.00030 0.07506 -0.03188 -0.00082 113 3PX -0.00011 0.00000 -0.55937 0.11963 -0.00005 114 3PY -0.02799 0.23138 0.00012 0.00004 -0.09595 115 3PZ -0.00042 0.00032 -0.30155 0.09419 -0.00080 116 4XX 0.00000 -0.00001 -0.01678 0.00896 0.00003 117 4YY -0.00001 0.00000 0.00978 0.02204 0.00008 118 4ZZ 0.00002 -0.00002 0.00297 -0.01696 0.00002 119 4XY 0.01310 0.01827 0.00002 -0.00001 0.02573 120 4XZ 0.00002 -0.00001 -0.03377 -0.01113 0.00004 121 4YZ -0.00173 -0.01540 0.00000 0.00002 -0.01045 122 16 H 1S 0.00006 -0.00004 -0.21860 -0.02976 0.00031 123 2S -0.00008 -0.00003 -0.28121 0.08709 -0.00003 124 17 H 1S 0.00017 -0.00007 -0.08947 -0.09402 0.00029 125 2S 0.00021 -0.00015 0.25176 0.00813 0.00062 126 18 O 1S -0.00052 -0.00500 0.00675 0.00640 -0.00807 127 2S -0.03354 0.00147 -0.02275 0.00862 -0.04012 128 2PX -0.05324 -0.09546 0.18949 0.02533 -0.09288 129 2PY -0.02613 -0.10255 0.10299 0.06963 -0.07005 130 2PZ -0.00896 -0.10328 0.08249 0.01075 -0.05257 131 3S 0.25055 0.25294 -0.28661 -0.18789 0.61538 132 3PX 0.04284 0.08561 -0.22142 -0.10736 0.24825 133 3PY 0.05053 0.05903 -0.07826 -0.06088 0.16559 134 3PZ -0.06207 0.02945 0.03331 0.01421 -0.09707 135 4XX -0.00801 0.02368 -0.04353 0.00608 -0.00324 136 4YY -0.00426 -0.01191 -0.00048 -0.00069 0.00733 137 4ZZ -0.00240 0.00407 0.00699 0.00569 -0.02206 138 4XY 0.00577 -0.00621 -0.00994 -0.00274 0.02694 139 4XZ -0.01986 -0.01615 0.02285 0.00367 -0.03069 140 4YZ -0.02324 0.00580 0.00950 0.01711 -0.04016 141 19 O 1S 0.00050 0.00501 0.00676 0.00639 0.00806 142 2S 0.03366 -0.00161 -0.02275 0.00862 0.04035 143 2PX 0.05323 0.09546 0.18957 0.02519 0.09243 144 2PY -0.02593 -0.10266 -0.10308 -0.06956 -0.07020 145 2PZ 0.00903 0.10315 0.08263 0.01051 0.05276 146 3S -0.25043 -0.25292 -0.28661 -0.18750 -0.61519 147 3PX -0.04268 -0.08567 -0.22151 -0.10714 -0.24780 148 3PY 0.05035 0.05917 0.07812 0.06083 0.16536 149 3PZ 0.06204 -0.02937 0.03334 0.01412 0.09692 150 4XX 0.00803 -0.02373 -0.04354 0.00609 0.00331 151 4YY 0.00433 0.01186 -0.00044 -0.00067 -0.00720 152 4ZZ 0.00240 -0.00408 0.00698 0.00566 0.02208 153 4XY 0.00574 -0.00623 0.00988 0.00274 0.02696 154 4XZ 0.01985 0.01617 0.02284 0.00365 0.03062 155 4YZ -0.02321 0.00584 -0.00950 -0.01707 -0.04017 156 20 C 1S 0.00160 -0.01346 0.00634 -0.01661 -0.00628 157 2S -0.09414 0.02702 -0.16154 -0.11896 -0.33781 158 2PX 0.29338 0.08906 -0.01218 0.09371 0.31874 159 2PY 0.09443 -0.20684 -0.16825 -0.02578 0.38105 160 2PZ 0.10985 -0.05392 -0.22032 0.06930 -0.00973 161 3S 0.51480 -0.34673 0.49811 0.50418 1.87029 162 3PX -0.68346 -0.25198 -0.15943 -0.02737 -1.00479 163 3PY -0.32300 0.69166 0.37903 0.19742 -1.04133 164 3PZ -0.05522 -0.03131 0.45905 0.00727 0.60716 165 4XX -0.01613 0.03513 0.03095 -0.02275 -0.01321 166 4YY 0.01973 -0.03976 0.00455 -0.01106 0.05510 167 4ZZ 0.00312 -0.00452 -0.03593 0.00310 -0.02741 168 4XY -0.00428 0.00344 -0.03108 -0.02832 -0.01755 169 4XZ -0.00650 -0.00722 -0.00865 0.00056 -0.00367 170 4YZ 0.00047 0.00721 -0.00739 0.00893 0.00489 171 21 H 1S 0.02616 -0.17406 0.04813 -0.06157 -0.07878 172 2S 0.06701 -0.13566 0.01364 -0.06285 0.39577 173 22 C 1S -0.00158 0.01345 0.00636 -0.01663 0.00627 174 2S 0.09440 -0.02724 -0.16172 -0.11909 0.33746 175 2PX -0.29364 -0.08899 -0.01238 0.09422 -0.31984 176 2PY 0.09443 -0.20697 0.16811 0.02551 0.38126 177 2PZ -0.10991 0.05372 -0.22062 0.06971 0.00955 178 3S -0.51580 0.34681 0.49944 0.50474 -1.87019 179 3PX 0.68360 0.25170 -0.15930 -0.02854 1.00620 180 3PY -0.32263 0.69185 -0.37741 -0.19776 -1.04131 181 3PZ 0.05496 0.03190 0.45984 0.00644 -0.60785 182 4XX 0.01615 -0.03511 0.03092 -0.02277 0.01326 183 4YY -0.01972 0.03972 0.00462 -0.01104 -0.05513 184 4ZZ -0.00311 0.00451 -0.03591 0.00307 0.02731 185 4XY -0.00433 0.00342 0.03108 0.02835 -0.01767 186 4XZ 0.00650 0.00721 -0.00864 0.00055 0.00383 187 4YZ 0.00050 0.00723 0.00742 -0.00894 0.00461 188 23 H 1S -0.02584 0.17396 0.04828 -0.06190 0.07817 189 2S -0.06709 0.13585 0.01441 -0.06323 -0.39533 86 87 88 89 90 V V V V V Eigenvalues -- 0.75191 0.77534 0.79576 0.79876 0.81066 1 1 C 1S -0.00362 -0.00522 -0.00447 0.01242 -0.00368 2 2S -0.17595 -0.08605 0.11723 -0.14712 -0.00314 3 2PX 0.41684 -0.21930 -0.10360 -0.33615 -0.05393 4 2PY 0.22986 0.15295 -0.07236 -0.01637 -0.06661 5 2PZ -0.27818 0.08747 -0.02421 -0.12358 -0.05945 6 3S 0.19603 0.49507 0.00198 -0.06508 0.15949 7 3PX -0.69371 0.69130 0.20480 0.06911 0.08193 8 3PY -0.47353 -0.59555 -0.02909 0.41768 0.08671 9 3PZ 0.77490 -0.49156 0.10396 0.62910 0.13061 10 4XX -0.02391 -0.01239 -0.01279 -0.01376 0.00266 11 4YY -0.00046 0.00933 0.02474 -0.03463 0.00558 12 4ZZ -0.00081 0.00542 -0.00023 0.03134 -0.01205 13 4XY 0.03306 -0.02532 -0.01043 -0.02782 0.00229 14 4XZ 0.03613 0.00899 -0.00070 0.01367 -0.00640 15 4YZ -0.01605 0.00941 0.00114 0.00121 0.00266 16 2 H 1S -0.07071 0.02067 0.08778 0.06297 0.03366 17 2S 0.19747 0.22062 -0.03766 -0.13081 -0.09511 18 3 C 1S 0.02619 -0.00436 0.01010 -0.00279 0.00895 19 2S -0.18380 0.00546 0.02188 -0.10162 -0.01166 20 2PX -0.00103 -0.01322 -0.15234 0.00799 -0.07088 21 2PY -0.17686 0.09375 -0.07589 0.41280 -0.05436 22 2PZ -0.20957 0.05864 -0.01471 0.05211 0.00622 23 3S 0.63470 -0.79649 -0.00984 1.19680 0.04492 24 3PX -0.01912 0.23411 0.20819 -0.73845 0.09457 25 3PY 0.44986 -0.33674 0.09250 -0.93637 0.05432 26 3PZ 0.28889 -0.28236 -0.06619 0.46097 -0.08778 27 4XX 0.01611 -0.00733 0.01235 -0.02295 -0.00289 28 4YY 0.00612 -0.01558 -0.00047 0.05613 -0.00161 29 4ZZ -0.01698 0.00733 -0.00262 -0.02451 0.01065 30 4XY 0.00136 0.03614 0.02547 0.00665 0.01301 31 4XZ -0.03204 0.01444 -0.02373 0.01554 -0.01699 32 4YZ 0.01575 -0.05237 -0.02048 -0.01729 -0.01241 33 4 C 1S 0.02609 -0.00433 0.01010 0.00285 0.00893 34 2S -0.18298 0.00519 0.02088 0.10238 -0.01151 35 2PX 0.00021 -0.01302 -0.15225 -0.00951 -0.07056 36 2PY 0.17790 -0.09374 0.07269 0.41331 0.05489 37 2PZ -0.20849 0.05861 -0.01445 -0.05174 0.00635 38 3S 0.63044 -0.79544 0.00094 -1.19753 0.04451 39 3PX -0.02115 0.23330 0.20209 0.74026 0.09355 40 3PY -0.45135 0.33680 -0.08495 -0.93621 -0.05547 41 3PZ 0.28542 -0.28214 -0.06164 -0.46257 -0.08838 42 4XX 0.01614 -0.00727 0.01219 0.02299 -0.00284 43 4YY 0.00601 -0.01567 -0.00007 -0.05606 -0.00170 44 4ZZ -0.01691 0.00736 -0.00277 0.02454 0.01070 45 4XY -0.00138 -0.03613 -0.02549 0.00651 -0.01298 46 4XZ -0.03196 0.01436 -0.02368 -0.01571 -0.01702 47 4YZ -0.01575 0.05236 0.02060 -0.01723 0.01237 48 5 C 1S -0.00366 -0.00522 -0.00436 -0.01247 -0.00368 49 2S -0.17646 -0.08613 0.11624 0.14825 -0.00327 50 2PX 0.41578 -0.21911 -0.10588 0.33452 -0.05393 51 2PY -0.22957 -0.15291 0.07272 -0.01518 0.06670 52 2PZ -0.27870 0.08699 -0.02510 0.12313 -0.05986 53 3S 0.19806 0.49488 -0.00026 0.06577 0.16015 54 3PX -0.69034 0.69077 0.20442 -0.06679 0.08227 55 3PY 0.47424 0.59540 0.02442 0.41738 -0.08700 56 3PZ 0.77550 -0.49004 0.10829 -0.62707 0.13228 57 4XX -0.02383 -0.01246 -0.01291 0.01375 0.00267 58 4YY -0.00041 0.00935 0.02448 0.03473 0.00560 59 4ZZ -0.00097 0.00544 0.00001 -0.03132 -0.01208 60 4XY -0.03324 0.02528 0.01061 -0.02767 -0.00237 61 4XZ 0.03608 0.00903 -0.00055 -0.01370 -0.00641 62 4YZ 0.01606 -0.00938 -0.00111 0.00124 -0.00261 63 6 H 1S -0.07046 0.02065 0.08822 -0.06235 0.03358 64 2S 0.19783 0.22032 -0.03928 0.13016 -0.09529 65 7 C 1S -0.01432 0.00145 0.01023 -0.00332 0.00156 66 2S -0.07865 0.05375 0.08805 0.05517 0.13039 67 2PX -0.00202 0.01209 0.00084 -0.02153 -0.23576 68 2PY 0.08169 -0.14046 -0.03195 0.15101 0.02881 69 2PZ -0.19761 0.00079 0.01162 -0.04031 -0.00133 70 3S -0.21470 0.31011 -0.24988 0.06030 -0.33410 71 3PX -0.06345 -0.22109 -0.12769 0.26908 0.25825 72 3PY -0.03335 0.42806 -0.07498 -0.90948 -0.14161 73 3PZ 0.71029 -0.01440 -0.13331 0.16024 -0.05217 74 4XX -0.00972 -0.01239 0.01471 0.03266 -0.00056 75 4YY -0.00114 0.03904 -0.00647 0.01819 0.00521 76 4ZZ -0.02404 -0.00847 0.01146 -0.04471 0.01800 77 4XY 0.00159 0.01428 0.05799 -0.01083 0.06474 78 4XZ 0.01079 -0.03283 0.02194 -0.05815 0.03918 79 4YZ 0.06528 0.02029 0.01705 -0.00411 0.01547 80 8 H 1S -0.13397 0.00773 -0.03060 0.24542 -0.17438 81 2S -0.19803 -0.24869 0.11704 0.14657 0.40918 82 9 H 1S -0.04985 -0.00832 0.28364 -0.21443 0.26120 83 2S -0.31930 0.05983 -0.05841 0.23146 -0.26243 84 10 C 1S -0.01429 0.00143 0.01019 0.00341 0.00155 85 2S -0.07874 0.05382 0.08845 -0.05404 0.13029 86 2PX -0.00106 0.01222 0.00042 0.02186 -0.23527 87 2PY -0.08137 0.14027 0.03085 0.15111 -0.02918 88 2PZ -0.19749 0.00085 0.01138 0.04081 -0.00166 89 3S -0.21595 0.31027 -0.24854 -0.06387 -0.33376 90 3PX -0.06670 -0.22148 -0.12464 -0.27061 0.25631 91 3PY 0.03107 -0.42701 0.08200 -0.90787 0.14306 92 3PZ 0.70983 -0.01485 -0.13305 -0.16265 -0.05104 93 4XX -0.00974 -0.01237 0.01495 -0.03249 -0.00061 94 4YY -0.00110 0.03908 -0.00633 -0.01823 0.00522 95 4ZZ -0.02406 -0.00855 0.01113 0.04478 0.01801 96 4XY -0.00159 -0.01426 -0.05791 -0.01127 -0.06476 97 4XZ 0.01097 -0.03286 0.02144 0.05823 0.03921 98 4YZ -0.06530 -0.02027 -0.01703 -0.00417 -0.01551 99 11 H 1S -0.13400 0.00778 -0.02882 -0.24523 -0.17461 100 2S -0.19926 -0.24875 0.11868 -0.14583 0.40845 101 12 H 1S -0.04957 -0.00838 0.28202 0.21651 0.26132 102 2S -0.31915 0.06029 -0.05665 -0.23071 -0.26213 103 13 H 1S 0.18834 0.11659 0.15097 0.07416 0.09807 104 2S -0.12493 -0.15327 -0.24856 0.49890 -0.18097 105 14 H 1S 0.18806 0.11669 0.15160 -0.07319 0.09801 106 2S -0.12511 -0.15337 -0.24448 -0.50065 -0.18114 107 15 C 1S 0.01848 0.04862 -0.04327 -0.00015 -0.00669 108 2S 0.14049 0.18562 0.30354 0.00121 0.07902 109 2PX 0.00298 -0.23769 -0.30550 -0.00145 0.52109 110 2PY 0.00001 0.00012 0.00014 -0.03516 -0.00020 111 2PZ -0.03258 -0.29830 -0.13044 -0.00076 0.54522 112 3S -0.28966 -0.54423 -0.33304 -0.00153 -0.07948 113 3PX 0.17781 1.11565 0.89958 0.00410 -0.98119 114 3PY 0.00029 -0.00024 -0.00019 0.07330 0.00049 115 3PZ -0.18591 0.59081 0.07315 0.00108 -1.15920 116 4XX -0.00498 0.09622 -0.12698 -0.00048 0.12281 117 4YY 0.04201 0.04464 0.11345 0.00041 0.02763 118 4ZZ 0.01957 -0.04305 0.01525 0.00008 -0.14230 119 4XY -0.00007 0.00001 -0.00001 -0.00190 0.00000 120 4XZ 0.01847 0.03503 0.02836 0.00011 0.01315 121 4YZ 0.00003 0.00004 0.00004 -0.00206 0.00008 122 16 H 1S 0.10145 0.57533 -0.60151 -0.00226 0.47778 123 2S 0.15617 0.46812 1.17196 0.00505 -1.23786 124 17 H 1S 0.17111 0.08888 -0.07447 -0.00018 -0.57016 125 2S 0.10703 -0.21343 -0.17745 -0.00128 1.38423 126 18 O 1S -0.00226 0.00476 0.01092 -0.00253 0.00366 127 2S 0.03344 0.20354 -0.12880 -0.00873 -0.03440 128 2PX -0.11602 -0.16462 0.11493 -0.09407 -0.05635 129 2PY 0.05504 0.07739 0.16291 -0.01526 0.03915 130 2PZ 0.04628 0.10385 -0.05896 -0.13527 -0.09422 131 3S 0.08549 -0.47726 0.21560 -0.12989 0.07241 132 3PX 0.14007 -0.04383 -0.13125 0.04575 0.14489 133 3PY -0.01107 -0.00173 -0.14857 -0.08657 -0.04966 134 3PZ -0.08599 -0.10581 0.00529 0.07985 0.17260 135 4XX 0.02037 0.04560 0.02135 -0.00017 -0.03069 136 4YY -0.00071 0.05631 -0.09102 -0.03324 -0.02230 137 4ZZ 0.01134 0.08583 -0.03375 0.01146 0.03289 138 4XY -0.01733 -0.00909 -0.03619 -0.03046 0.03038 139 4XZ -0.02283 -0.01178 -0.05267 0.01312 -0.01907 140 4YZ -0.00354 0.03770 0.00774 0.00412 0.03290 141 19 O 1S -0.00230 0.00478 0.01091 0.00262 0.00365 142 2S 0.03310 0.20370 -0.12870 0.00799 -0.03424 143 2PX -0.11640 -0.16442 0.11441 0.09483 -0.05619 144 2PY -0.05484 -0.07751 -0.16278 -0.01636 -0.03901 145 2PZ 0.04610 0.10387 -0.06002 0.13478 -0.09405 146 3S 0.08910 -0.47868 0.21355 0.13108 0.07239 147 3PX 0.14137 -0.04443 -0.13124 -0.04680 0.14496 148 3PY 0.01022 0.00221 0.14939 -0.08554 0.04944 149 3PZ -0.08644 -0.10570 0.00592 -0.07980 0.17245 150 4XX 0.02031 0.04561 0.02139 0.00045 -0.03063 151 4YY -0.00067 0.05637 -0.09123 0.03263 -0.02222 152 4ZZ 0.01116 0.08587 -0.03362 -0.01167 0.03290 153 4XY 0.01717 0.00915 0.03650 -0.03017 -0.03039 154 4XZ -0.02296 -0.01175 -0.05251 -0.01352 -0.01913 155 4YZ 0.00374 -0.03776 -0.00786 0.00409 -0.03295 156 20 C 1S 0.00560 -0.01484 0.00125 -0.00875 -0.00521 157 2S -0.00562 0.01749 0.27379 0.08532 0.14338 158 2PX -0.28162 0.13350 -0.14421 0.02124 -0.03723 159 2PY -0.05830 -0.10235 -0.08417 -0.32575 0.01285 160 2PZ -0.11510 0.16805 0.20948 0.30850 0.05086 161 3S -0.21591 0.44655 -0.11211 -0.86560 -0.18008 162 3PX 0.33275 -0.20044 0.32492 0.36746 0.11897 163 3PY 0.05744 0.51155 0.27083 1.44404 -0.02974 164 3PZ -0.00592 -0.29522 -0.38232 -0.97942 -0.01363 165 4XX 0.00326 -0.00236 -0.01606 0.01510 0.01456 166 4YY 0.00778 0.02464 0.04133 -0.05804 0.01664 167 4ZZ -0.02577 -0.03926 -0.00122 0.00839 -0.02622 168 4XY 0.01248 -0.03740 -0.04754 0.00398 -0.00153 169 4XZ 0.03421 0.04477 -0.02655 -0.01014 -0.01018 170 4YZ 0.04433 0.01532 0.05748 -0.00376 0.01658 171 21 H 1S -0.17314 -0.27557 -0.17701 0.01031 -0.05804 172 2S 0.20409 -0.17540 -0.06399 -0.86394 0.13290 173 22 C 1S 0.00559 -0.01482 0.00119 0.00872 -0.00521 174 2S -0.00764 0.01757 0.27476 -0.08344 0.14328 175 2PX -0.28027 0.13325 -0.14430 -0.02163 -0.03735 176 2PY 0.05588 0.10289 0.08685 -0.32511 -0.01275 177 2PZ -0.11562 0.16866 0.21220 -0.30648 0.05055 178 3S -0.20445 0.44374 -0.12059 0.86554 -0.17984 179 3PX 0.32760 -0.19832 0.32877 -0.36556 0.11902 180 3PY -0.04969 -0.51437 -0.28293 1.44141 0.02966 181 3PZ -0.00095 -0.29820 -0.39157 0.97683 -0.01253 182 4XX 0.00315 -0.00241 -0.01595 -0.01529 0.01454 183 4YY 0.00824 0.02452 0.04090 0.05829 0.01664 184 4ZZ -0.02599 -0.03922 -0.00119 -0.00831 -0.02620 185 4XY -0.01241 0.03737 0.04753 0.00435 0.00156 186 4XZ 0.03422 0.04484 -0.02658 0.00996 -0.01019 187 4YZ -0.04433 -0.01525 -0.05741 -0.00411 -0.01653 188 23 H 1S -0.17342 -0.27540 -0.17686 -0.01161 -0.05784 189 2S 0.20744 -0.17746 -0.07168 0.86311 0.13312 91 92 93 94 95 V V V V V Eigenvalues -- 0.82848 0.84200 0.85444 0.86452 0.88062 1 1 C 1S 0.00195 0.00722 0.00748 0.00085 0.00299 2 2S -0.10206 0.10686 -0.08933 -0.16323 0.10251 3 2PX -0.12944 0.06510 -0.01003 -0.08895 -0.07319 4 2PY 0.17607 0.05028 -0.00840 0.09089 -0.05965 5 2PZ -0.30202 0.03940 -0.01429 -0.21694 -0.02461 6 3S 1.31960 -0.35581 0.73869 0.80085 -0.42039 7 3PX 0.67200 0.13396 0.15292 -0.31691 -0.02144 8 3PY -0.65196 -0.02275 -0.58133 -0.30981 0.33682 9 3PZ 1.45856 -0.65542 0.10451 0.98612 -0.13419 10 4XX 0.02345 -0.03789 -0.02418 0.01860 -0.00894 11 4YY -0.02316 0.00521 0.06652 -0.02643 0.01695 12 4ZZ 0.02705 0.05427 -0.03687 -0.00006 -0.00806 13 4XY 0.02867 -0.01259 -0.03637 0.01209 0.01127 14 4XZ -0.02591 0.01193 -0.00302 -0.00971 -0.01878 15 4YZ -0.00492 0.00140 0.02494 0.01337 -0.01361 16 2 H 1S -0.12868 -0.00652 0.09352 -0.03787 0.09228 17 2S 0.41241 0.07190 -0.04013 0.16077 -0.22506 18 3 C 1S -0.01251 0.00740 0.02296 0.00875 -0.01515 19 2S 0.12966 -0.05214 -0.05668 -0.18443 0.32526 20 2PX 0.04669 0.08949 -0.20737 -0.12006 0.21653 21 2PY -0.15775 0.05248 -0.41100 0.00831 0.21235 22 2PZ 0.15130 -0.08413 0.50890 0.14602 -0.32050 23 3S -0.51809 -0.45100 -1.39759 0.44393 -0.68618 24 3PX -0.14496 -0.06124 1.00455 0.15983 -0.50653 25 3PY 0.33252 -0.38337 1.91198 0.43611 -0.43522 26 3PZ -0.87768 0.24511 -1.78153 -0.54870 0.66455 27 4XX 0.01215 0.01700 0.00076 -0.01958 0.00480 28 4YY -0.01564 -0.02269 -0.07390 -0.00894 0.02080 29 4ZZ -0.00373 -0.00334 0.02506 -0.00449 0.02024 30 4XY -0.00720 -0.01079 0.02293 0.00050 -0.06036 31 4XZ 0.01643 -0.01261 -0.02856 0.00406 0.02707 32 4YZ 0.01604 -0.04146 -0.02391 -0.00118 0.04453 33 4 C 1S 0.01252 0.00741 -0.02295 -0.00877 -0.01517 34 2S -0.12996 -0.05232 0.05675 0.18436 0.32589 35 2PX -0.04682 0.08960 0.20732 0.12071 0.21641 36 2PY -0.15749 -0.05238 -0.41056 0.00798 -0.21227 37 2PZ -0.15123 -0.08452 -0.50893 -0.14689 -0.32028 38 3S 0.51812 -0.45020 1.39785 -0.44459 -0.69111 39 3PX 0.14575 -0.06184 -1.00490 -0.16167 -0.50325 40 3PY 0.33135 0.38314 1.91031 0.43724 0.43506 41 3PZ 0.87688 0.24608 1.78216 0.55111 0.66089 42 4XX -0.01218 0.01697 -0.00078 0.01959 0.00469 43 4YY 0.01564 -0.02273 0.07395 0.00887 0.02096 44 4ZZ 0.00370 -0.00329 -0.02507 0.00455 0.02013 45 4XY -0.00728 0.01085 0.02285 0.00062 0.06047 46 4XZ -0.01641 -0.01263 0.02857 -0.00402 0.02732 47 4YZ 0.01604 0.04141 -0.02380 -0.00127 -0.04462 48 5 C 1S -0.00196 0.00720 -0.00750 -0.00080 0.00280 49 2S 0.10219 0.10686 0.08917 0.16341 0.10511 50 2PX 0.12940 0.06534 0.00976 0.08915 -0.07366 51 2PY 0.17510 -0.05050 -0.00826 0.09129 0.05589 52 2PZ 0.30216 0.03900 0.01419 0.21707 -0.02476 53 3S -1.32005 -0.35578 -0.73776 -0.80278 -0.42314 54 3PX -0.67074 0.13291 -0.15244 0.31702 -0.01917 55 3PY -0.64897 0.02369 -0.58150 -0.31152 -0.32622 56 3PZ -1.45866 -0.65439 -0.10418 -0.98746 -0.13531 57 4XX -0.02340 -0.03782 0.02421 -0.01869 -0.00853 58 4YY 0.02320 0.00515 -0.06659 0.02650 0.01637 59 4ZZ -0.02709 0.05427 0.03688 0.00010 -0.00765 60 4XY 0.02862 0.01249 -0.03630 0.01205 -0.01121 61 4XZ 0.02591 0.01193 0.00299 0.00973 -0.01893 62 4YZ -0.00489 -0.00139 0.02487 0.01348 0.01341 63 6 H 1S 0.12845 -0.00667 -0.09348 0.03831 0.08955 64 2S -0.41102 0.07238 0.03978 -0.16236 -0.21500 65 7 C 1S -0.00422 -0.02742 -0.01105 0.00276 0.00151 66 2S 0.03662 0.15804 0.09060 -0.01935 -0.21447 67 2PX 0.44389 -0.14730 -0.10401 -0.52839 -0.14475 68 2PY 0.27043 0.00833 -0.08176 0.16921 -0.08314 69 2PZ -0.19341 -0.03812 0.05185 -0.28758 -0.07779 70 3S -0.28410 0.53490 -0.55518 -0.23542 0.68952 71 3PX -1.76068 0.16622 0.19948 1.46163 0.22955 72 3PY -1.12654 0.41252 0.23441 -0.90716 0.27290 73 3PZ 1.14838 0.00203 -0.22250 1.25911 0.15664 74 4XX -0.01208 -0.05671 -0.00735 -0.00074 -0.03149 75 4YY 0.02300 0.07264 -0.00058 0.01255 -0.01334 76 4ZZ -0.01970 0.00386 -0.00275 -0.01608 0.02275 77 4XY -0.00130 0.00782 0.00342 0.01744 0.00919 78 4XZ 0.03417 -0.05679 0.02086 0.05662 -0.00048 79 4YZ 0.00521 -0.03144 0.00385 0.00882 0.02785 80 8 H 1S -0.04816 -0.26683 -0.07578 -0.13776 -0.10323 81 2S -0.75517 -0.00957 0.30071 0.95997 0.01094 82 9 H 1S -0.04171 -0.35047 0.07806 0.18888 0.05170 83 2S 0.37815 0.12451 -0.04966 -1.11181 -0.41116 84 10 C 1S 0.00424 -0.02740 0.01107 -0.00281 0.00149 85 2S -0.03669 0.15805 -0.09051 0.01924 -0.21374 86 2PX -0.44447 -0.14853 0.10410 0.52762 -0.14614 87 2PY 0.27028 -0.00855 -0.08176 0.16914 0.08278 88 2PZ 0.19342 -0.03875 -0.05173 0.28758 -0.07693 89 3S 0.28376 0.53437 0.55422 0.23783 0.68593 90 3PX 1.76186 0.16995 -0.19967 -1.46012 0.23256 91 3PY -1.12574 -0.41189 0.23480 -0.90744 -0.27287 92 3PZ -1.14816 0.00404 0.22232 -1.26007 0.15426 93 4XX 0.01209 -0.05665 0.00743 0.00059 -0.03147 94 4YY -0.02301 0.07261 0.00054 -0.01250 -0.01323 95 4ZZ 0.01972 0.00385 0.00271 0.01616 0.02263 96 4XY -0.00128 -0.00784 0.00341 0.01743 -0.00931 97 4XZ -0.03408 -0.05673 -0.02083 -0.05668 -0.00029 98 4YZ 0.00509 0.03145 0.00384 0.00878 -0.02762 99 11 H 1S 0.04811 -0.26701 0.07599 0.13696 -0.10385 100 2S 0.75566 -0.00775 -0.30052 -0.95961 0.01478 101 12 H 1S 0.04202 -0.35006 -0.07779 -0.18918 0.05226 102 2S -0.37890 0.12204 0.04984 1.11106 -0.41119 103 13 H 1S -0.02201 0.18702 0.33079 0.12607 -0.30997 104 2S -0.21018 0.14485 -1.68799 -0.54751 1.03034 105 14 H 1S 0.02202 0.18701 -0.33074 -0.12644 -0.31025 106 2S 0.20914 0.14519 1.68746 0.54990 1.02942 107 15 C 1S 0.00003 -0.03053 0.00001 -0.00002 0.01444 108 2S 0.00004 -0.59668 0.00035 -0.00075 -0.09404 109 2PX 0.00046 -0.17588 -0.00006 -0.00013 0.01052 110 2PY -0.01730 0.00000 0.01738 0.05015 -0.00004 111 2PZ 0.00030 -0.18807 0.00003 -0.00029 -0.08000 112 3S 0.00002 1.37848 -0.00081 0.00179 0.35981 113 3PX -0.00072 0.66863 0.00017 0.00064 0.14495 114 3PY 0.02805 -0.00003 -0.07680 -0.08517 0.00034 115 3PZ -0.00093 0.38165 0.00010 0.00044 -0.06879 116 4XX 0.00010 0.03379 0.00001 0.00002 0.00603 117 4YY 0.00006 -0.03079 0.00003 -0.00004 0.02716 118 4ZZ -0.00010 -0.08749 0.00002 -0.00006 -0.00004 119 4XY -0.00196 -0.00001 0.00516 0.02281 -0.00005 120 4XZ 0.00004 -0.00031 0.00000 0.00001 0.04129 121 4YZ -0.01320 0.00004 0.00650 -0.01569 -0.00005 122 16 H 1S 0.00054 0.03476 0.00005 0.00009 0.07702 123 2S -0.00105 -0.04127 0.00032 -0.00015 -0.07071 124 17 H 1S -0.00016 -0.26655 -0.00002 -0.00001 0.15197 125 2S 0.00097 -0.39444 0.00009 -0.00075 -0.15732 126 18 O 1S -0.00235 0.00789 0.00257 -0.00554 0.01244 127 2S 0.06286 -0.25670 0.07335 -0.04156 0.02694 128 2PX 0.06065 0.11495 0.02348 -0.03446 0.04222 129 2PY -0.04005 0.16479 -0.01482 -0.06019 0.12113 130 2PZ 0.06624 -0.17185 0.01515 -0.05728 0.02544 131 3S -0.00345 0.07211 -0.34709 0.21193 -0.26311 132 3PX 0.04199 -0.21838 -0.09144 0.12886 -0.10897 133 3PY 0.00211 -0.33388 -0.07948 0.14723 -0.35033 134 3PZ 0.01079 0.08107 -0.06611 0.11006 -0.06750 135 4XX 0.02113 -0.09698 0.02561 0.00540 0.02672 136 4YY 0.00189 -0.08514 0.00194 -0.01526 -0.02999 137 4ZZ 0.02928 -0.06048 0.03120 -0.02683 0.02924 138 4XY -0.00179 0.04619 -0.02086 0.02523 -0.00420 139 4XZ -0.01736 0.02519 -0.00442 0.02158 -0.01475 140 4YZ 0.00598 -0.01660 0.00430 -0.00002 0.01250 141 19 O 1S 0.00237 0.00788 -0.00257 0.00555 0.01244 142 2S -0.06272 -0.25684 -0.07306 0.04096 0.02674 143 2PX -0.06076 0.11482 -0.02358 0.03465 0.04253 144 2PY -0.04030 -0.16453 -0.01470 -0.06066 -0.12132 145 2PZ -0.06619 -0.17203 -0.01501 0.05690 0.02571 146 3S 0.00300 0.07280 0.34662 -0.21155 -0.26327 147 3PX -0.04186 -0.21800 0.09149 -0.12925 -0.10937 148 3PY 0.00246 0.33338 -0.07969 0.14806 0.35066 149 3PZ -0.01077 0.08149 0.06604 -0.10987 -0.06785 150 4XX -0.02114 -0.09697 -0.02551 -0.00562 0.02672 151 4YY -0.00190 -0.08522 -0.00187 0.01509 -0.03004 152 4ZZ -0.02913 -0.06052 -0.03109 0.02664 0.02909 153 4XY -0.00183 -0.04628 -0.02081 0.02513 0.00425 154 4XZ 0.01731 0.02518 0.00439 -0.02151 -0.01469 155 4YZ 0.00592 0.01657 0.00428 0.00003 -0.01253 156 20 C 1S -0.00556 0.01309 0.00606 -0.01814 -0.01110 157 2S 0.01076 -0.08987 -0.07036 0.16387 0.50798 158 2PX -0.16028 -0.04935 -0.02500 0.00028 0.05707 159 2PY -0.21297 -0.00312 -0.25660 0.16941 0.25802 160 2PZ -0.22365 0.06598 0.29141 -0.28248 -0.26189 161 3S -0.49676 0.22577 -0.51285 0.15120 -1.11287 162 3PX 0.46966 0.01231 0.26941 -0.03914 -0.20802 163 3PY 0.67209 0.03904 1.14475 -0.74977 -0.63920 164 3PZ 0.70254 -0.11071 -1.05105 0.96463 0.66016 165 4XX -0.00819 0.04416 -0.01360 0.03296 0.03614 166 4YY -0.03560 -0.02128 -0.04279 0.02817 0.02236 167 4ZZ 0.02527 0.01330 0.01390 -0.03294 0.01204 168 4XY -0.00258 -0.00433 0.00555 -0.00747 -0.06108 169 4XZ -0.00359 -0.06524 -0.00792 0.00114 0.00476 170 4YZ -0.01169 -0.03948 -0.01749 0.02243 0.06386 171 21 H 1S 0.08085 0.10647 0.17384 -0.29641 -0.25841 172 2S 0.10125 -0.29815 -1.03345 1.01052 1.13512 173 22 C 1S 0.00554 0.01307 -0.00609 0.01817 -0.01108 174 2S -0.01051 -0.08936 0.07028 -0.16398 0.50843 175 2PX 0.16001 -0.04941 0.02534 -0.00053 0.05738 176 2PY -0.21307 0.00266 -0.25639 0.16927 -0.25816 177 2PZ 0.22319 0.06513 -0.29131 0.28258 -0.26149 178 3S 0.49683 0.22597 0.51325 -0.15080 -1.11430 179 3PX -0.46912 0.01205 -0.26989 0.03955 -0.20889 180 3PY 0.67229 -0.03682 1.14383 -0.74917 0.63812 181 3PZ -0.70128 -0.10782 1.05155 -0.96511 0.65887 182 4XX 0.00821 0.04426 0.01354 -0.03288 0.03612 183 4YY 0.03566 -0.02125 0.04280 -0.02820 0.02244 184 4ZZ -0.02533 0.01332 -0.01393 0.03298 0.01199 185 4XY -0.00244 0.00440 0.00561 -0.00752 0.06113 186 4XZ 0.00366 -0.06526 0.00800 -0.00133 0.00481 187 4YZ -0.01166 0.03940 -0.01746 0.02247 -0.06380 188 23 H 1S -0.08111 0.10600 -0.17404 0.29675 -0.25820 189 2S -0.10047 -0.29553 1.03351 -1.01106 1.13442 96 97 98 99 100 V V V V V Eigenvalues -- 0.88447 0.88520 0.88709 0.89806 0.91380 1 1 C 1S 0.00159 0.02134 0.02364 0.01639 0.00616 2 2S -0.16561 -0.37738 -0.21068 -0.23077 -0.11134 3 2PX 0.05166 0.12934 -0.11725 0.05383 -0.01974 4 2PY -0.19373 -0.62176 -0.14235 -0.23625 -0.26372 5 2PZ -0.03996 -0.12168 0.21370 0.06338 -0.02673 6 3S -0.05427 -0.01177 1.22582 0.36576 0.31461 7 3PX -0.15447 -0.88734 0.94796 0.22875 -0.03623 8 3PY 0.66532 1.87687 0.13719 0.79336 0.44689 9 3PZ 0.03280 0.94219 -1.13393 -0.40879 0.33530 10 4XX -0.01892 -0.06487 -0.01693 -0.05981 -0.03341 11 4YY 0.00737 0.07717 0.04753 0.01934 0.04419 12 4ZZ -0.02765 -0.06112 -0.02156 0.01064 -0.02953 13 4XY 0.00717 0.03123 -0.04840 -0.01331 0.00567 14 4XZ 0.02223 0.02861 -0.00815 0.03226 0.00739 15 4YZ -0.03137 -0.05494 0.02214 0.00039 -0.01763 16 2 H 1S 0.12091 0.40240 0.18823 0.23022 0.27820 17 2S -0.53972 -1.61690 -0.50230 -0.77277 -0.58681 18 3 C 1S -0.01242 0.00089 0.00709 -0.00842 -0.00499 19 2S -0.09904 -0.10608 -0.11907 0.22282 -0.10222 20 2PX 0.21422 0.19130 -0.33510 0.09016 -0.06208 21 2PY 0.10933 -0.10759 0.16504 0.19100 -0.06341 22 2PZ -0.25088 -0.20831 0.27947 -0.25527 -0.00511 23 3S 0.08279 1.06808 0.04675 -0.90040 0.46002 24 3PX -0.54700 -1.31483 1.38465 -0.31411 -0.05055 25 3PY -0.29721 0.61629 -1.08170 -0.73469 0.14637 26 3PZ 0.60234 1.24702 -1.13843 0.67500 0.09023 27 4XX -0.00133 0.02070 -0.02329 0.04779 0.01919 28 4YY -0.02526 -0.02208 0.01030 -0.00917 -0.01485 29 4ZZ 0.02199 0.02133 -0.01916 -0.00773 -0.02187 30 4XY -0.03472 0.00728 0.03041 -0.00222 0.02179 31 4XZ 0.02872 -0.03771 0.00087 0.00089 -0.00508 32 4YZ 0.03843 -0.00296 -0.02896 -0.00356 0.01491 33 4 C 1S -0.01240 -0.00141 -0.00698 -0.00839 -0.00499 34 2S -0.10356 0.09865 0.11937 0.22257 -0.10184 35 2PX 0.22548 -0.18183 0.33324 0.08945 -0.06199 36 2PY -0.10293 -0.11145 0.16625 -0.19122 0.06311 37 2PZ -0.26262 0.19775 -0.27725 -0.25472 -0.00521 38 3S 0.13613 -1.05768 -0.04659 -0.90130 0.45948 39 3PX -0.61970 1.28938 -1.37974 -0.31018 -0.05068 40 3PY 0.26052 0.62750 -1.08497 0.73670 -0.14466 41 3PZ 0.67033 -1.22062 1.13318 0.67231 0.09031 42 4XX -0.00023 -0.02087 0.02331 0.04772 0.01921 43 4YY -0.02628 0.02070 -0.01011 -0.00913 -0.01480 44 4ZZ 0.02311 -0.02034 0.01892 -0.00779 -0.02187 45 4XY 0.03451 0.00857 0.03008 0.00223 -0.02178 46 4XZ 0.02687 0.03897 -0.00109 0.00093 -0.00506 47 4YZ -0.03845 -0.00454 -0.02866 0.00359 -0.01491 48 5 C 1S 0.00250 -0.02130 -0.02363 0.01637 0.00617 49 2S -0.18276 0.36875 0.21130 -0.23039 -0.11129 50 2PX 0.05848 -0.12630 0.11746 0.05365 -0.02025 51 2PY 0.22318 -0.61261 -0.14362 0.23536 0.26391 52 2PZ -0.04714 0.11914 -0.21342 0.06414 -0.02651 53 3S -0.06292 0.01068 -1.22467 0.36653 0.31495 54 3PX -0.20353 0.87827 -0.94689 0.23092 -0.03490 55 3PY -0.75654 1.84725 0.14049 -0.79022 -0.44760 56 3PZ 0.08501 -0.93676 1.13389 -0.41319 0.33415 57 4XX -0.02190 0.06397 0.01714 -0.05976 -0.03337 58 4YY 0.01077 -0.07670 -0.04773 0.01925 0.04419 59 4ZZ -0.03050 0.05964 0.02179 0.01074 -0.02952 60 4XY -0.00906 0.03094 -0.04830 0.01338 -0.00578 61 4XZ 0.02363 -0.02740 0.00805 0.03227 0.00730 62 4YZ 0.03420 -0.05350 0.02184 -0.00049 0.01769 63 6 H 1S 0.13935 -0.39683 -0.18940 0.22978 0.27830 64 2S -0.61550 1.59164 0.50609 -0.77068 -0.58711 65 7 C 1S -0.00451 0.00092 0.00613 -0.00794 0.01274 66 2S -0.25061 -0.11580 -0.07298 0.11568 0.04837 67 2PX -0.16223 0.01252 0.31339 0.45767 0.26079 68 2PY -0.05646 0.04114 -0.17649 -0.02602 -0.05497 69 2PZ -0.20513 -0.24553 0.06671 0.10659 -0.08719 70 3S 0.64792 0.53643 0.30273 0.28245 -0.28258 71 3PX 0.12185 -0.05076 -0.62499 -0.85936 -0.44241 72 3PY 0.11283 -0.60841 0.91007 0.15998 -0.14815 73 3PZ 0.21504 0.90106 -0.51236 -0.34906 0.06814 74 4XX -0.02754 -0.01945 0.02332 0.00409 0.02415 75 4YY -0.04031 -0.00771 -0.01667 0.03686 -0.02468 76 4ZZ 0.01904 0.02143 -0.00681 -0.01714 0.01578 77 4XY 0.06993 -0.00967 -0.01430 -0.01023 -0.01552 78 4XZ 0.01381 -0.00959 -0.03618 -0.07601 -0.01098 79 4YZ 0.05760 0.05019 -0.00012 0.00335 0.02979 80 8 H 1S -0.21646 -0.05175 0.24366 0.08292 0.20443 81 2S 0.08958 -0.20867 -0.71080 -0.71797 -0.26999 82 9 H 1S 0.31691 0.02395 -0.13564 -0.28626 0.11465 83 2S -0.62385 -0.38496 0.35858 0.78128 0.15459 84 10 C 1S -0.00448 -0.00112 -0.00612 -0.00793 0.01274 85 2S -0.25569 0.10437 0.07495 0.11573 0.04854 86 2PX -0.16433 -0.02059 -0.31122 0.45777 0.26018 87 2PY 0.05337 0.04339 -0.17718 0.02644 0.05505 88 2PZ -0.21763 0.23543 -0.06526 0.10732 -0.08724 89 3S 0.67221 -0.50797 -0.30824 0.28214 -0.28245 90 3PX 0.12622 0.05690 0.62222 -0.85835 -0.44129 91 3PY -0.07721 -0.61137 0.91125 -0.16263 0.14752 92 3PZ 0.26198 -0.88979 0.51089 -0.35246 0.06822 93 4XX -0.02861 0.01820 -0.02305 0.00425 0.02405 94 4YY -0.04050 0.00570 0.01695 0.03685 -0.02464 95 4ZZ 0.02008 -0.02047 0.00659 -0.01729 0.01587 96 4XY -0.06949 -0.01312 -0.01379 0.01029 0.01550 97 4XZ 0.01362 0.01040 0.03601 -0.07607 -0.01086 98 4YZ -0.06005 0.04740 0.00034 -0.00323 -0.02982 99 11 H 1S -0.22048 0.04136 -0.24179 0.08362 0.20382 100 2S 0.08582 0.21367 0.70917 -0.71806 -0.26874 101 12 H 1S 0.31918 -0.00791 0.13297 -0.28651 0.11497 102 2S -0.64615 0.35458 -0.35253 0.78214 0.15339 103 13 H 1S -0.16879 -0.02444 0.15879 0.01050 0.02077 104 2S 0.70808 0.48761 -0.73828 0.79105 -0.07392 105 14 H 1S -0.17075 0.01775 -0.15697 0.01085 0.02058 106 2S 0.73604 -0.45940 0.73231 0.78912 -0.07295 107 15 C 1S -0.00137 -0.00005 -0.00003 -0.01680 0.00572 108 2S 0.11465 0.00279 0.00004 0.34563 -0.95908 109 2PX -0.15836 -0.00384 0.00053 0.02432 0.45053 110 2PY -0.00056 0.01372 -0.05811 -0.00003 0.00002 111 2PZ -0.09596 -0.00234 0.00069 0.31345 -0.24956 112 3S -0.37784 -0.00943 -0.00011 -0.90487 2.60466 113 3PX 0.29769 0.00709 -0.00164 -0.21026 -0.67179 114 3PY 0.00049 0.00301 0.18102 -0.00004 0.00020 115 3PZ 0.50318 0.01271 -0.00197 -0.63957 0.15427 116 4XX 0.00018 0.00000 -0.00002 0.01000 -0.01694 117 4YY -0.02875 -0.00077 0.00007 0.05328 -0.06139 118 4ZZ 0.02662 0.00065 -0.00012 -0.06104 0.01438 119 4XY 0.00000 -0.00193 -0.01272 0.00001 -0.00002 120 4XZ -0.04079 -0.00110 0.00006 -0.00318 0.00558 121 4YZ 0.00038 -0.01884 -0.01642 0.00004 -0.00004 122 16 H 1S -0.05150 -0.00123 -0.00018 -0.12145 0.34715 123 2S 0.41030 0.01004 -0.00123 0.03973 -1.26463 124 17 H 1S -0.00460 -0.00030 -0.00044 -0.39987 0.39484 125 2S -0.32273 -0.00801 0.00208 1.09946 -0.93444 126 18 O 1S -0.00682 -0.00113 -0.00074 -0.00210 -0.00071 127 2S 0.00036 0.05284 -0.03013 0.01598 -0.15000 128 2PX -0.03414 -0.01119 -0.04315 -0.03432 -0.00861 129 2PY -0.08482 -0.05283 -0.00117 -0.07919 0.21788 130 2PZ -0.00080 -0.01240 -0.07994 0.00887 0.02314 131 3S 0.09256 -0.03632 0.20317 0.09962 0.12769 132 3PX -0.00597 0.02929 0.07845 0.10961 0.15083 133 3PY 0.22966 0.09577 0.01162 0.19106 -0.31824 134 3PZ 0.02340 0.02456 0.18138 0.02389 -0.09422 135 4XX -0.01666 0.00927 -0.00999 0.01993 -0.04634 136 4YY 0.04383 0.01131 0.00328 -0.01379 -0.03796 137 4ZZ -0.02423 0.02869 -0.01233 0.02545 -0.07807 138 4XY 0.00009 0.00689 0.01241 -0.01134 0.02722 139 4XZ 0.01952 -0.00877 0.00557 -0.01341 0.01234 140 4YZ -0.01475 0.00466 -0.00053 0.02859 -0.02706 141 19 O 1S -0.00687 0.00074 0.00074 -0.00209 -0.00073 142 2S 0.00307 -0.05302 0.03017 0.01567 -0.14989 143 2PX -0.03447 0.00921 0.04328 -0.03449 -0.00857 144 2PY 0.08730 -0.04835 -0.00104 0.07899 -0.21774 145 2PZ -0.00092 0.01205 0.07998 0.00863 0.02313 146 3S 0.08950 0.04205 -0.20280 0.10009 0.12774 147 3PX -0.00483 -0.02897 -0.07802 0.10960 0.15116 148 3PY -0.23408 0.08313 0.01155 -0.19080 0.31803 149 3PZ 0.02333 -0.02292 -0.18141 0.02418 -0.09428 150 4XX -0.01612 -0.01026 0.01008 0.01984 -0.04627 151 4YY 0.04426 -0.00903 -0.00345 -0.01378 -0.03802 152 4ZZ -0.02275 -0.03004 0.01246 0.02528 -0.07800 153 4XY -0.00038 0.00684 0.01241 0.01134 -0.02722 154 4XZ 0.01907 0.00982 -0.00567 -0.01334 0.01232 155 4YZ 0.01456 0.00547 -0.00063 -0.02861 0.02708 156 20 C 1S 0.00231 -0.00493 -0.00752 0.00498 0.00013 157 2S -0.38429 -0.09380 0.25056 -0.04379 -0.02187 158 2PX 0.08018 -0.02988 -0.00838 -0.06982 -0.09940 159 2PY -0.17504 -0.07148 0.09125 -0.09703 -0.06933 160 2PZ 0.28358 -0.01456 -0.37605 -0.00101 0.07444 161 3S 0.94093 0.43194 -0.66271 0.07957 0.08835 162 3PX -0.03196 0.06348 0.00078 0.17637 0.23663 163 3PY 0.45963 -0.16852 -0.25547 0.22531 0.08162 164 3PZ -0.50653 0.10721 1.04901 -0.11538 -0.15238 165 4XX -0.02964 -0.00547 0.03134 -0.00717 -0.01457 166 4YY -0.01566 -0.00257 0.01788 0.01739 0.00752 167 4ZZ -0.01395 0.00063 -0.01029 -0.02246 0.00085 168 4XY 0.04670 0.00738 -0.00210 0.00813 0.01545 169 4XZ -0.02029 -0.00558 0.01027 0.02420 -0.03472 170 4YZ -0.06447 0.00310 0.02121 0.02711 0.00871 171 21 H 1S 0.24790 0.01605 -0.27913 -0.07509 -0.00274 172 2S -0.92014 0.01591 0.96112 -0.06930 -0.14644 173 22 C 1S 0.00209 0.00509 0.00755 0.00499 0.00011 174 2S -0.38991 0.07228 -0.24945 -0.04362 -0.02160 175 2PX 0.07863 0.03356 0.00744 -0.06972 -0.09952 176 2PY 0.17847 -0.06145 0.09063 0.09654 0.06944 177 2PZ 0.28493 0.02997 0.37462 -0.00120 0.07443 178 3S 0.96547 -0.37926 0.65945 0.07884 0.08820 179 3PX -0.02859 -0.06401 0.00060 0.17625 0.23654 180 3PY -0.45149 -0.19407 -0.25376 -0.22466 -0.08172 181 3PZ -0.50708 -0.13582 -1.04722 -0.11535 -0.15134 182 4XX -0.03001 0.00377 -0.03124 -0.00712 -0.01453 183 4YY -0.01593 0.00169 -0.01782 0.01748 0.00753 184 4ZZ -0.01383 -0.00134 0.01030 -0.02257 0.00086 185 4XY -0.04701 0.00481 -0.00204 -0.00814 -0.01543 186 4XZ -0.02065 0.00449 -0.01014 0.02428 -0.03480 187 4YZ 0.06435 0.00664 0.02091 -0.02713 -0.00867 188 23 H 1S 0.24985 -0.00233 0.27805 -0.07560 -0.00254 189 2S -0.92368 -0.06732 -0.95792 -0.06851 -0.14620 101 102 103 104 105 V V V V V Eigenvalues -- 0.93717 0.94028 0.95122 1.00797 1.01440 1 1 C 1S -0.00661 -0.00249 -0.01119 -0.00773 0.00071 2 2S -0.19169 -0.44868 0.08947 -0.43119 -0.03816 3 2PX 0.19661 -0.04277 0.30453 0.04100 0.10270 4 2PY -0.04399 -0.38630 0.15214 -0.08625 -0.05187 5 2PZ -0.10035 0.01493 -0.18347 0.09736 -0.04418 6 3S 0.45136 1.18039 -1.33020 2.11177 -0.29565 7 3PX -0.90128 0.28597 -1.62803 0.82840 -0.60268 8 3PY 0.21413 0.81440 -0.13602 0.22307 -0.44591 9 3PZ 0.83497 -0.55201 1.55363 -0.49812 0.59709 10 4XX -0.03649 -0.04923 0.00149 0.04637 -0.04204 11 4YY -0.04182 0.00237 -0.02673 -0.08323 0.09385 12 4ZZ 0.04562 -0.02314 0.00242 0.00315 -0.06590 13 4XY -0.00985 -0.02773 -0.01683 0.05924 0.03019 14 4XZ 0.02718 0.01984 0.07267 -0.00961 -0.02947 15 4YZ -0.01717 0.00147 -0.01101 0.04274 -0.04309 16 2 H 1S -0.02871 0.19366 -0.14242 -0.13034 0.39321 17 2S -0.14878 -0.96807 0.38191 -0.15578 -0.14091 18 3 C 1S 0.00093 0.00626 0.00337 -0.01329 -0.01535 19 2S -0.33703 -0.25443 -0.25464 -0.46695 -0.49565 20 2PX -0.00611 -0.10594 0.04309 -0.12722 0.10283 21 2PY -0.06962 -0.08013 -0.27276 0.27536 -0.19467 22 2PZ 0.04240 0.18657 -0.06742 0.14916 0.07573 23 3S 1.22592 0.00710 0.85414 1.85470 1.67584 24 3PX -0.12575 0.23257 -0.91492 1.13449 -0.08680 25 3PY 0.46889 -0.26643 2.07266 -2.34122 0.98708 26 3PZ 0.05949 -0.30608 0.84502 -1.23820 -0.24927 27 4XX -0.00625 -0.01926 0.00076 -0.02101 -0.01977 28 4YY -0.01678 -0.04800 -0.03749 0.02610 -0.02334 29 4ZZ -0.02339 0.03334 0.01381 -0.06156 -0.02423 30 4XY -0.01120 0.02318 -0.01306 -0.00556 0.00854 31 4XZ -0.00250 -0.03604 -0.03195 0.06792 0.02816 32 4YZ 0.00725 -0.08456 0.01232 0.03115 0.05321 33 4 C 1S -0.00092 0.00627 -0.00336 0.01324 -0.01534 34 2S 0.33629 -0.25558 0.25433 0.46526 -0.49539 35 2PX 0.00586 -0.10586 -0.04296 0.12728 0.10288 36 2PY -0.06938 0.08055 -0.27286 0.27588 0.19492 37 2PZ -0.04185 0.18667 0.06740 -0.14921 0.07559 38 3S -1.22582 0.01075 -0.85508 -1.84821 1.67514 39 3PX 0.12624 0.23105 0.91437 -1.13482 -0.08793 40 3PY 0.46952 0.26260 2.07430 -2.34481 -0.98859 41 3PZ -0.06040 -0.30440 -0.84429 1.23806 -0.24884 42 4XX 0.00620 -0.01927 -0.00077 0.02107 -0.01979 43 4YY 0.01663 -0.04820 0.03740 -0.02630 -0.02331 44 4ZZ 0.02348 0.03341 -0.01376 0.06149 -0.02419 45 4XY -0.01129 -0.02309 -0.01314 -0.00539 -0.00856 46 4XZ 0.00240 -0.03616 0.03189 -0.06787 0.02813 47 4YZ 0.00747 0.08449 0.01248 0.03095 -0.05321 48 5 C 1S 0.00659 -0.00252 0.01119 0.00774 0.00068 49 2S 0.19068 -0.44869 -0.08980 0.43247 -0.03833 50 2PX -0.19683 -0.04194 -0.30456 -0.04050 0.10245 51 2PY -0.04337 0.38601 0.15194 -0.08639 0.05217 52 2PZ 0.10029 0.01493 0.18364 -0.09771 -0.04459 53 3S -0.44820 1.17828 1.33141 -2.11764 -0.29542 54 3PX 0.90204 0.28148 1.62852 -0.83054 -0.60304 55 3PY 0.21374 -0.81381 -0.13430 0.22257 0.44464 56 3PZ -0.83599 -0.54994 -1.55511 0.50079 0.59977 57 4XX 0.03638 -0.04940 -0.00155 -0.04648 -0.04194 58 4YY 0.04186 0.00229 0.02675 0.08337 0.09375 59 4ZZ -0.04569 -0.02300 -0.00243 -0.00305 -0.06594 60 4XY -0.00979 0.02783 -0.01677 0.05916 -0.03023 61 4XZ -0.02711 0.02003 -0.07266 0.00974 -0.02950 62 4YZ -0.01716 -0.00134 -0.01104 0.04286 0.04322 63 6 H 1S 0.02908 0.19346 0.14251 0.13043 0.39302 64 2S 0.14699 -0.96766 -0.38218 0.15674 -0.14124 65 7 C 1S -0.02679 -0.02130 0.01202 -0.00230 0.00033 66 2S 0.57964 -0.17213 -0.32940 -0.23195 0.47069 67 2PX 0.06459 -0.12022 0.18178 0.07903 -0.05686 68 2PY 0.27467 -0.03087 0.00193 -0.01408 0.05720 69 2PZ 0.22346 -0.13525 -0.13692 -0.09038 0.24301 70 3S -1.41959 0.73927 0.29136 0.85231 -1.37598 71 3PX -0.13366 0.30633 -0.09366 -0.66710 0.11497 72 3PY -1.15216 0.16572 -0.81298 -0.22220 -0.14800 73 3PZ 0.07715 0.05167 0.71906 0.15352 -0.08783 74 4XX -0.00375 -0.03293 0.06407 -0.02511 -0.07377 75 4YY 0.04819 0.00037 -0.01237 -0.00876 0.07115 76 4ZZ 0.00403 -0.01705 -0.09210 0.00709 0.07065 77 4XY -0.00632 0.05408 -0.03006 0.02338 -0.03571 78 4XZ -0.06431 0.00493 -0.02241 0.07105 -0.00553 79 4YZ -0.01593 -0.01513 0.00662 0.00043 0.03397 80 8 H 1S -0.22184 -0.23268 0.43716 -0.12748 -0.24010 81 2S 0.50232 0.26349 -0.59420 -0.24106 0.59910 82 9 H 1S -0.50842 -0.05270 0.05857 0.23811 -0.19779 83 2S 1.05425 -0.35947 -0.10096 -0.24341 0.44686 84 10 C 1S 0.02675 -0.02135 -0.01206 0.00231 0.00031 85 2S -0.57999 -0.17074 0.32968 0.23090 0.47011 86 2PX -0.06467 -0.12021 -0.18189 -0.07864 -0.05700 87 2PY 0.27491 0.03031 0.00175 -0.01375 -0.05731 88 2PZ -0.22354 -0.13467 0.13703 0.09001 0.24256 89 3S 1.42127 0.73524 -0.29068 -0.85024 -1.37462 90 3PX 0.13419 0.30780 0.09418 0.66621 0.11382 91 3PY -1.15267 -0.16302 -0.81315 -0.22256 0.14938 92 3PZ -0.07762 0.05180 -0.71976 -0.15275 -0.08599 93 4XX 0.00360 -0.03280 -0.06421 0.02523 -0.07386 94 4YY -0.04815 0.00045 0.01248 0.00862 0.07118 95 4ZZ -0.00403 -0.01713 0.09215 -0.00721 0.07060 96 4XY -0.00644 -0.05402 -0.03014 0.02357 0.03566 97 4XZ 0.06434 0.00459 0.02226 -0.07109 -0.00543 98 4YZ -0.01592 0.01518 0.00657 0.00035 -0.03400 99 11 H 1S 0.22131 -0.23259 -0.43777 0.12844 -0.24042 100 2S -0.50211 0.26487 0.59452 0.23819 0.59851 101 12 H 1S 0.50821 -0.05422 -0.05916 -0.23779 -0.19720 102 2S -1.05484 -0.35683 0.10132 0.24294 0.44568 103 13 H 1S 0.03605 0.32951 0.13447 -0.22548 -0.25413 104 2S -0.32657 -0.57676 -0.29835 -0.22954 -0.46519 105 14 H 1S -0.03517 0.32989 -0.13408 0.22523 -0.25395 106 2S 0.32474 -0.57805 0.29783 0.22900 -0.46480 107 15 C 1S 0.00000 0.00221 0.00001 0.00000 0.03071 108 2S 0.00025 -0.06417 0.00067 0.00037 0.54796 109 2PX -0.00033 -0.13766 -0.00031 -0.00027 -0.00740 110 2PY -0.01819 0.00005 -0.11485 -0.01185 0.00034 111 2PZ 0.00010 0.00195 0.00019 0.00018 -0.00333 112 3S -0.00097 -0.06932 -0.00196 -0.00090 -1.12060 113 3PX 0.00012 -0.08482 0.00005 0.00077 -0.03014 114 3PY 0.12164 -0.00047 0.44942 -0.05070 -0.00104 115 3PZ 0.00034 0.31929 -0.00003 -0.00030 -0.07543 116 4XX -0.00001 -0.01126 -0.00001 0.00011 -0.00422 117 4YY -0.00005 -0.05705 0.00002 0.00007 0.05968 118 4ZZ 0.00007 0.04842 0.00004 -0.00010 0.04958 119 4XY 0.04028 -0.00002 -0.04886 0.01242 -0.00002 120 4XZ -0.00003 -0.02229 -0.00005 -0.00011 0.00586 121 4YZ 0.02862 -0.00005 -0.01800 0.01847 -0.00015 122 16 H 1S -0.00029 -0.15611 -0.00032 -0.00001 0.00084 123 2S 0.00059 0.13947 0.00081 0.00052 0.32783 124 17 H 1S -0.00006 0.09049 -0.00017 -0.00060 0.13749 125 2S -0.00004 -0.37425 0.00064 0.00126 0.11257 126 18 O 1S 0.00953 -0.00332 0.00860 0.00800 -0.00259 127 2S 0.01623 0.02260 -0.14151 0.09441 0.01590 128 2PX 0.13669 -0.00542 -0.10111 -0.01823 -0.06775 129 2PY 0.01904 -0.14681 0.11227 0.05917 0.12783 130 2PZ 0.04507 0.05078 -0.21544 -0.06346 -0.01946 131 3S -0.33820 -0.02716 0.05020 -0.15596 0.13036 132 3PX -0.38643 -0.03374 -0.11446 0.00548 0.11041 133 3PY -0.05682 0.16094 -0.18434 -0.08475 -0.12167 134 3PZ 0.00646 -0.08092 0.32914 0.00392 0.04924 135 4XX 0.01964 0.00603 -0.07371 0.04046 0.00245 136 4YY 0.03572 0.02167 -0.00347 0.06417 -0.00329 137 4ZZ -0.03842 0.00240 -0.02750 -0.00584 0.00224 138 4XY 0.01734 -0.00601 0.00545 0.01226 -0.04025 139 4XZ 0.00836 0.02933 0.01718 -0.04138 -0.00384 140 4YZ -0.00035 -0.02005 -0.00113 -0.02109 0.01879 141 19 O 1S -0.00955 -0.00330 -0.00862 -0.00801 -0.00260 142 2S -0.01619 0.02240 0.14158 -0.09477 0.01472 143 2PX -0.13683 -0.00527 0.10070 0.01809 -0.06690 144 2PY 0.01953 0.14671 0.11252 0.05897 -0.12882 145 2PZ -0.04489 0.05082 0.21542 0.06399 -0.01943 146 3S 0.33832 -0.02749 -0.04978 0.15657 0.13273 147 3PX 0.38654 -0.03465 0.11499 -0.00517 0.10875 148 3PY -0.05730 -0.16081 -0.18481 -0.08440 0.12345 149 3PZ -0.00673 -0.08075 -0.32908 -0.00483 0.04934 150 4XX -0.01963 0.00595 0.07375 -0.04068 0.00213 151 4YY -0.03567 0.02169 0.00352 -0.06421 -0.00348 152 4ZZ 0.03843 0.00231 0.02752 0.00574 0.00163 153 4XY 0.01740 0.00593 0.00558 0.01218 0.04023 154 4XZ -0.00828 0.02937 -0.01713 0.04140 -0.00376 155 4YZ -0.00037 0.02007 -0.00113 -0.02125 -0.01878 156 20 C 1S 0.00268 -0.01085 0.00758 -0.01583 0.00963 157 2S -0.10683 0.13814 -0.13103 -0.81405 0.22039 158 2PX 0.06131 0.16622 0.02478 -0.07793 0.09875 159 2PY 0.19511 0.15609 0.10346 0.03327 -0.02785 160 2PZ 0.04473 -0.26774 0.05754 0.15587 -0.01291 161 3S 0.20871 -0.52863 0.06168 2.52061 -0.44856 162 3PX 0.08571 -0.23811 0.23112 0.17172 -0.29543 163 3PY -0.48101 -0.37759 -0.16719 -0.52496 -0.13546 164 3PZ -0.86742 0.52210 -0.70176 -0.65674 0.06693 165 4XX 0.00893 0.02847 -0.01587 -0.03443 -0.02802 166 4YY 0.01795 0.00029 0.00433 -0.01008 0.03109 167 4ZZ -0.04430 -0.01214 -0.01946 -0.05314 0.02131 168 4XY -0.00079 0.05106 -0.00007 -0.00127 -0.05782 169 4XZ 0.05260 0.01028 0.03502 0.04569 0.03830 170 4YZ 0.02795 0.04385 0.02384 0.00555 -0.03691 171 21 H 1S -0.27769 -0.18554 -0.14100 -0.02200 0.14053 172 2S -0.00955 0.70134 -0.15857 -0.71366 0.12653 173 22 C 1S -0.00271 -0.01082 -0.00758 0.01581 0.00958 174 2S 0.10750 0.13794 0.13125 0.81379 0.22064 175 2PX -0.06073 0.16658 -0.02452 0.07821 0.09929 176 2PY 0.19460 -0.15666 0.10335 0.03340 0.02831 177 2PZ -0.04542 -0.26764 -0.05790 -0.15580 -0.01275 178 3S -0.21113 -0.52798 -0.06300 -2.52059 -0.45157 179 3PX -0.08666 -0.23863 -0.23162 -0.17190 -0.29577 180 3PY -0.48030 0.37926 -0.16720 -0.52538 0.13234 181 3PZ 0.86843 0.51993 0.70199 0.65592 0.06518 182 4XX -0.00884 0.02848 0.01589 0.03438 -0.02803 183 4YY -0.01794 0.00044 -0.00433 0.01009 0.03097 184 4ZZ 0.04425 -0.01228 0.01946 0.05307 0.02125 185 4XY -0.00096 -0.05107 -0.00018 -0.00126 0.05779 186 4XZ -0.05256 0.01038 -0.03494 -0.04568 0.03856 187 4YZ 0.02769 -0.04392 0.02371 0.00563 0.03689 188 23 H 1S 0.27698 -0.18605 0.14077 0.02199 0.13992 189 2S 0.01203 0.70136 0.15958 0.71335 0.12597 106 107 108 109 110 V V V V V Eigenvalues -- 1.02297 1.02719 1.09205 1.09918 1.11414 1 1 C 1S 0.01109 0.00049 -0.01219 -0.02075 -0.01137 2 2S 0.20652 0.22092 0.11510 -0.82727 0.05765 3 2PX 0.13613 0.11876 -0.05099 -0.03369 0.00545 4 2PY 0.06584 -0.10423 0.05026 -0.03956 0.11201 5 2PZ 0.01929 -0.06911 -0.05390 0.10224 -0.05816 6 3S -0.97411 -1.02910 -0.33629 2.75375 -0.53436 7 3PX -0.49749 -0.72638 -0.15911 0.40602 -0.17702 8 3PY -0.01457 0.02781 -0.37042 -0.61278 -0.13497 9 3PZ 0.26044 0.58265 0.38182 -0.35831 0.15995 10 4XX -0.00486 -0.01542 -0.03839 0.02463 -0.01701 11 4YY 0.01066 0.04099 0.02361 -0.02331 0.02735 12 4ZZ 0.02263 -0.01536 0.00563 -0.09207 -0.01668 13 4XY 0.00815 -0.00174 0.00939 0.02556 -0.03103 14 4XZ 0.01045 0.01618 0.02317 -0.01911 0.03541 15 4YZ -0.00523 -0.00422 0.00496 0.02557 -0.05508 16 2 H 1S 0.03626 0.12677 0.05162 0.10728 -0.09552 17 2S 0.20924 0.00633 0.25189 -0.29741 0.19339 18 3 C 1S -0.00453 -0.01299 -0.00838 0.01557 -0.01728 19 2S -0.29796 -0.43412 -0.29556 0.56393 -0.48812 20 2PX -0.02367 -0.00597 0.01836 -0.08140 0.10461 21 2PY 0.00007 -0.15807 0.03448 -0.01722 0.00866 22 2PZ -0.01070 0.05154 -0.01679 0.12177 0.00916 23 3S 1.19762 1.76976 0.81728 -1.77941 0.98469 24 3PX -0.09774 -0.20155 -0.10423 0.69741 -0.27384 25 3PY 0.21651 0.73777 0.17705 -0.14525 0.16396 26 3PZ 0.23122 0.11213 0.02883 -0.70305 0.05057 27 4XX 0.00152 0.00946 0.00588 -0.00608 -0.04635 28 4YY -0.00566 -0.04079 -0.00439 0.09244 -0.05727 29 4ZZ -0.02820 -0.03196 -0.03396 -0.01822 0.05692 30 4XY -0.00592 -0.01952 -0.00318 0.08267 -0.01820 31 4XZ 0.00391 0.00916 0.01778 -0.01963 0.02809 32 4YZ 0.01051 0.04141 0.00553 0.01703 -0.01921 33 4 C 1S 0.00452 -0.01305 0.00848 0.01557 -0.01727 34 2S 0.29719 -0.43650 0.29935 0.56373 -0.48810 35 2PX 0.02339 -0.00641 -0.01889 -0.08118 0.10472 36 2PY 0.00019 0.15751 0.03460 0.01709 -0.00855 37 2PZ 0.01078 0.05191 0.01740 0.12145 0.00907 38 3S -1.19433 1.77937 -0.82796 -1.78125 0.98472 39 3PX 0.09681 -0.19871 0.10836 0.69483 -0.27335 40 3PY 0.21662 -0.73328 0.17749 0.14224 -0.16550 41 3PZ -0.22972 0.10936 -0.03285 -0.70059 0.04933 42 4XX -0.00139 0.00940 -0.00584 -0.00597 -0.04628 43 4YY 0.00548 -0.04071 0.00498 0.09238 -0.05729 44 4ZZ 0.02814 -0.03226 0.03377 -0.01828 0.05686 45 4XY -0.00577 0.01960 -0.00372 -0.08277 0.01823 46 4XZ -0.00397 0.00936 -0.01789 -0.01967 0.02810 47 4YZ 0.01055 -0.04157 0.00531 -0.01687 0.01904 48 5 C 1S -0.01108 0.00050 0.01207 -0.02079 -0.01136 49 2S -0.20508 0.22077 -0.11995 -0.82664 0.05804 50 2PX -0.13584 0.11937 0.05069 -0.03435 0.00586 51 2PY 0.06615 0.10450 0.05048 0.03874 -0.11153 52 2PZ -0.01932 -0.06879 0.05441 0.10199 -0.05848 53 3S 0.96926 -1.02741 0.35338 2.75052 -0.53443 54 3PX 0.49603 -0.72610 0.16113 0.40490 -0.17726 55 3PY -0.01620 -0.02945 -0.36597 0.61685 0.13419 56 3PZ -0.26038 0.58299 -0.38304 -0.35598 0.16196 57 4XX 0.00483 -0.01530 0.03853 0.02441 -0.01705 58 4YY -0.01072 0.04083 -0.02373 -0.02306 0.02742 59 4ZZ -0.02244 -0.01527 -0.00616 -0.09214 -0.01665 60 4XY 0.00826 0.00151 0.00922 -0.02550 0.03088 61 4XZ -0.01031 0.01617 -0.02332 -0.01895 0.03523 62 4YZ -0.00534 0.00423 0.00470 -0.02556 0.05508 63 6 H 1S -0.03684 0.12655 -0.05073 0.10783 -0.09522 64 2S -0.20888 0.00641 -0.25363 -0.29527 0.19266 65 7 C 1S 0.00743 0.00466 0.01168 0.00036 -0.01171 66 2S 0.10321 -0.35707 -0.24801 -0.10911 -0.32146 67 2PX 0.06256 0.01795 0.07729 -0.16479 0.13899 68 2PY 0.06427 -0.23762 -0.11590 -0.08570 -0.02976 69 2PZ 0.05731 -0.26395 -0.10685 -0.06394 -0.03509 70 3S -0.34925 0.97819 0.33694 0.07098 0.77843 71 3PX 0.04593 -0.02443 -0.45592 0.24417 -0.42635 72 3PY -0.19272 0.39413 0.34351 0.18587 0.19165 73 3PZ -0.15170 0.59454 0.32538 0.51583 0.12828 74 4XX 0.01664 0.01543 0.02901 -0.01056 -0.01838 75 4YY 0.00399 -0.03572 -0.02042 -0.00068 -0.04203 76 4ZZ 0.00461 -0.02523 -0.03155 -0.00556 0.00576 77 4XY -0.01200 -0.11387 -0.01256 -0.09014 -0.02997 78 4XZ -0.01827 -0.01740 -0.02197 0.02384 -0.05815 79 4YZ -0.00535 0.01921 0.02023 0.04161 0.05636 80 8 H 1S 0.07162 0.43357 0.29377 0.14065 0.09207 81 2S 0.09044 -1.12930 -0.88166 -0.22635 -0.75450 82 9 H 1S -0.06459 0.07365 0.17670 -0.05105 -0.00852 83 2S 0.28369 -0.47153 -0.23129 -0.37908 -0.01436 84 10 C 1S -0.00743 0.00468 -0.01163 0.00040 -0.01165 85 2S -0.10607 -0.35679 0.24868 -0.11073 -0.32000 86 2PX -0.06228 0.01850 -0.07847 -0.16446 0.13916 87 2PY 0.06541 0.23745 -0.11565 0.08637 0.02956 88 2PZ -0.05908 -0.26358 0.10670 -0.06463 -0.03447 89 3S 0.35800 0.97772 -0.34070 0.07323 0.77318 90 3PX -0.04622 -0.02680 0.45791 0.24172 -0.42719 91 3PY -0.19508 -0.39264 0.34372 -0.18917 -0.19082 92 3PZ 0.15391 0.59384 -0.32224 0.51861 0.12622 93 4XX -0.01642 0.01537 -0.02904 -0.01047 -0.01837 94 4YY -0.00433 -0.03564 0.02053 -0.00074 -0.04190 95 4ZZ -0.00489 -0.02515 0.03158 -0.00578 0.00581 96 4XY -0.01169 0.11389 -0.01218 0.09021 0.03001 97 4XZ 0.01818 -0.01719 0.02216 0.02375 -0.05792 98 4YZ -0.00528 -0.01918 0.02000 -0.04174 -0.05636 99 11 H 1S -0.06936 0.43323 -0.29325 0.14212 0.09169 100 2S -0.09654 -1.12919 0.88246 -0.23165 -0.75246 101 12 H 1S 0.06536 0.07389 -0.17687 -0.05038 -0.00814 102 2S -0.28685 -0.47035 0.22973 -0.38102 -0.01269 103 13 H 1S -0.03441 -0.04227 -0.08749 -0.10278 -0.02457 104 2S -0.14792 -0.34847 -0.09982 -0.10712 -0.16460 105 14 H 1S 0.03519 -0.04311 0.08664 -0.10238 -0.02530 106 2S 0.14761 -0.34976 0.09946 -0.10660 -0.16493 107 15 C 1S -0.00006 -0.00104 0.00010 0.02835 -0.03482 108 2S -0.00038 0.28306 0.00183 0.55275 -0.49449 109 2PX -0.00064 -0.33930 -0.00038 -0.10048 0.03353 110 2PY 0.25317 -0.00057 0.00513 0.00002 0.00000 111 2PZ 0.00032 0.09395 -0.00018 -0.02686 0.02140 112 3S 0.00015 -0.94493 -0.00507 -1.64868 0.76947 113 3PX 0.00183 1.00409 0.00126 0.29729 -0.20852 114 3PY -0.75486 0.00182 0.36826 -0.00085 -0.00028 115 3PZ -0.00053 -0.17184 0.00001 -0.32304 -0.47088 116 4XX 0.00024 0.12178 0.00009 0.01928 -0.10784 117 4YY 0.00007 0.04702 0.00005 0.02847 0.00344 118 4ZZ -0.00038 -0.11866 0.00010 0.01475 -0.03330 119 4XY 0.00348 0.00000 0.14956 -0.00045 0.00004 120 4XZ -0.00010 -0.04054 0.00014 0.05225 0.15563 121 4YZ -0.10162 0.00025 0.05856 -0.00020 0.00016 122 16 H 1S -0.00003 0.03419 0.00038 0.10071 -0.05040 123 2S 0.00058 0.62622 0.00174 0.47067 -0.32770 124 17 H 1S -0.00119 -0.47988 0.00034 0.10622 -0.03800 125 2S 0.00181 1.02058 0.00094 0.55780 0.19729 126 18 O 1S 0.00630 -0.00083 -0.00159 0.00677 0.01301 127 2S 0.45962 -0.13023 0.00519 0.07728 0.21756 128 2PX -0.26707 0.05607 0.34324 0.03053 -0.07785 129 2PY -0.37374 0.06691 -0.25173 0.11511 -0.13249 130 2PZ -0.03925 0.06621 0.26319 -0.31593 -0.41505 131 3S -1.13258 0.11880 -0.18423 -0.24676 -0.75749 132 3PX 0.45498 -0.16049 -0.71594 -0.24589 0.11885 133 3PY 0.65936 -0.21111 0.38745 -0.20380 0.16379 134 3PZ 0.00439 -0.18308 -0.30335 0.62133 0.72857 135 4XX 0.12932 -0.07406 0.09941 0.01261 0.14794 136 4YY 0.09181 -0.03588 -0.04610 0.03124 -0.03219 137 4ZZ 0.21125 -0.01721 -0.04752 0.00760 0.08800 138 4XY -0.01500 0.05146 -0.01393 -0.00644 -0.04816 139 4XZ -0.00423 0.00424 0.06619 -0.02095 -0.00931 140 4YZ 0.01384 0.04611 0.00113 -0.01463 -0.02443 141 19 O 1S -0.00630 -0.00079 0.00161 0.00674 0.01302 142 2S -0.46024 -0.12812 -0.00503 0.07695 0.21742 143 2PX 0.26745 0.05489 -0.34280 0.03251 -0.07821 144 2PY -0.37357 -0.06560 -0.25228 -0.11358 0.13249 145 2PZ 0.03941 0.06588 -0.26450 -0.31434 -0.41604 146 3S 1.13283 0.11380 0.18391 -0.24628 -0.75831 147 3PX -0.45571 -0.15850 0.71414 -0.24956 0.11873 148 3PY 0.65963 0.20878 0.38843 0.20118 -0.16356 149 3PZ -0.00504 -0.18297 0.30599 0.61924 0.73052 150 4XX -0.12959 -0.07342 -0.09956 0.01308 0.14770 151 4YY -0.09200 -0.03532 0.04627 0.03086 -0.03221 152 4ZZ -0.21132 -0.01640 0.04755 0.00721 0.08814 153 4XY -0.01533 -0.05142 -0.01390 0.00652 0.04814 154 4XZ 0.00427 0.00408 -0.06633 -0.02057 -0.00923 155 4YZ 0.01379 -0.04612 0.00123 0.01466 0.02435 156 20 C 1S 0.01053 -0.00077 -0.00461 0.00908 0.01455 157 2S -0.10643 0.04452 0.08560 -0.21075 0.32891 158 2PX -0.18606 0.06379 0.06147 -0.13922 0.16834 159 2PY 0.18780 0.06785 0.01297 0.00768 -0.05662 160 2PZ 0.04715 -0.09617 0.13372 0.01298 0.05961 161 3S 1.28391 -0.24782 -0.37491 0.44971 -0.04380 162 3PX 0.36702 -0.04035 0.16382 -0.21894 -0.43674 163 3PY -1.23324 -0.18095 0.21548 -0.03813 0.33580 164 3PZ 0.10691 0.17253 -1.09936 0.12130 -0.13269 165 4XX 0.01131 0.00979 0.04134 0.05121 -0.02853 166 4YY 0.01924 -0.00784 -0.00409 -0.05466 0.04726 167 4ZZ 0.02233 0.00402 -0.05025 0.04422 0.02865 168 4XY 0.00696 -0.01564 -0.01307 0.01733 -0.01443 169 4XZ -0.07241 -0.01510 0.01465 0.01269 -0.00876 170 4YZ -0.00027 -0.04911 0.00230 0.05349 0.08903 171 21 H 1S 0.07727 -0.00188 -0.24472 0.08749 -0.02616 172 2S 0.14402 0.16885 -0.29744 -0.04593 -0.02352 173 22 C 1S -0.01057 -0.00077 0.00466 0.00904 0.01457 174 2S 0.10605 0.04246 -0.08659 -0.21029 0.32989 175 2PX 0.18604 0.06293 -0.06218 -0.13877 0.16826 176 2PY 0.18751 -0.06852 0.01289 -0.00789 0.05696 177 2PZ -0.04753 -0.09573 -0.13353 0.01361 0.05962 178 3S -1.28386 -0.23731 0.37644 0.44903 -0.04961 179 3PX -0.36630 -0.03871 -0.16493 -0.21899 -0.43427 180 3PY -1.23281 0.18685 0.21544 0.03747 -0.33877 181 3PZ -0.10728 0.17207 1.10005 0.11670 -0.13378 182 4XX -0.01125 0.00977 -0.04087 0.05146 -0.02862 183 4YY -0.01933 -0.00786 0.00379 -0.05459 0.04737 184 4ZZ -0.02237 0.00409 0.05032 0.04387 0.02855 185 4XY 0.00684 0.01563 -0.01322 -0.01724 0.01445 186 4XZ 0.07225 -0.01530 -0.01455 0.01274 -0.00872 187 4YZ -0.00012 0.04910 0.00204 -0.05361 -0.08903 188 23 H 1S -0.07768 -0.00156 0.24515 0.08613 -0.02632 189 2S -0.14365 0.16804 0.29767 -0.04663 -0.02390 111 112 113 114 115 V V V V V Eigenvalues -- 1.14919 1.15181 1.18938 1.20406 1.25129 1 1 C 1S -0.00789 0.00313 0.00508 -0.02077 -0.00106 2 2S 0.39950 0.27465 0.07692 -0.20103 -0.27037 3 2PX 0.03966 -0.16543 0.02938 0.02847 -0.02053 4 2PY -0.29259 0.05440 -0.10061 -0.33638 0.05192 5 2PZ -0.14186 0.01193 0.08593 0.02004 0.06968 6 3S 0.28187 -0.37930 -0.78086 1.58101 0.88950 7 3PX 0.00941 0.43504 0.16924 -0.24585 0.55895 8 3PY 0.60584 -0.03210 0.87035 1.77805 -0.14163 9 3PZ 0.63436 -0.26581 -0.95374 -0.38341 -0.32969 10 4XX -0.02629 -0.03289 -0.05383 0.00366 0.04295 11 4YY 0.02250 0.01591 -0.01808 -0.13691 0.00382 12 4ZZ 0.02453 0.04222 0.06154 0.08045 -0.04646 13 4XY 0.04104 0.01502 -0.01865 -0.05780 0.05131 14 4XZ -0.10562 -0.00403 -0.00815 -0.01924 -0.02150 15 4YZ 0.03879 -0.01684 0.00903 0.02201 0.07815 16 2 H 1S -0.09773 -0.04820 -0.13524 -0.54272 -0.05653 17 2S -0.29763 0.19905 -0.30579 -0.82849 -0.06702 18 3 C 1S 0.00253 0.00065 -0.00171 0.00953 0.04027 19 2S 0.01116 0.04109 -0.18575 0.35402 0.90483 20 2PX -0.00645 0.01622 -0.00046 -0.08131 -0.03359 21 2PY -0.05929 0.07513 0.04398 -0.07644 0.00006 22 2PZ 0.05681 -0.02438 0.05177 0.11870 -0.15880 23 3S 0.39617 -0.43498 0.02777 0.07354 -3.44565 24 3PX 0.62372 -0.04474 -0.10655 0.45870 -0.04423 25 3PY 0.22909 -0.32305 -0.42432 -0.85427 0.19785 26 3PZ -1.03987 0.07897 0.14518 -0.27954 0.77120 27 4XX 0.05794 0.02346 -0.00627 0.02522 0.04063 28 4YY -0.00421 -0.00958 -0.02823 0.01243 0.01600 29 4ZZ -0.06669 -0.00609 0.02298 0.00053 0.03166 30 4XY -0.03510 -0.01201 -0.11160 -0.02852 0.06149 31 4XZ -0.01235 0.00398 -0.00674 -0.05174 -0.07648 32 4YZ 0.05373 -0.04248 -0.12668 -0.00013 -0.01159 33 4 C 1S -0.00260 0.00061 -0.00166 -0.00951 -0.04032 34 2S -0.01287 0.03999 -0.18416 -0.35385 -0.90636 35 2PX 0.00662 0.01654 -0.00068 0.08100 0.03415 36 2PY -0.05840 -0.07574 -0.04393 -0.07618 -0.00032 37 2PZ -0.05675 -0.02526 0.05184 -0.11850 0.15834 38 3S -0.38742 -0.43670 0.02473 -0.07394 3.44906 39 3PX -0.62454 -0.05265 -0.10578 -0.45799 0.04250 40 3PY 0.22335 0.32285 0.42699 -0.85432 0.19839 41 3PZ 1.03957 0.09063 0.14577 0.27866 -0.76948 42 4XX -0.05813 0.02286 -0.00631 -0.02546 -0.04043 43 4YY 0.00406 -0.00961 -0.02824 -0.01238 -0.01624 44 4ZZ 0.06682 -0.00543 0.02321 -0.00036 -0.03162 45 4XY -0.03515 0.01167 0.11161 -0.02830 0.06141 46 4XZ 0.01241 0.00416 -0.00690 0.05164 0.07674 47 4YZ 0.05324 0.04298 0.12668 0.00000 -0.01145 48 5 C 1S 0.00784 0.00324 0.00506 0.02080 0.00092 49 2S -0.40113 0.27103 0.07600 0.20112 0.26851 50 2PX -0.03810 -0.16545 0.02944 -0.02831 0.02128 51 2PY -0.29256 -0.05774 0.10106 -0.33592 0.05178 52 2PZ 0.14100 0.01308 0.08624 -0.02008 -0.06987 53 3S -0.28150 -0.38568 -0.77690 -1.58281 -0.88473 54 3PX -0.01481 0.43360 0.17033 0.24602 -0.56210 55 3PY 0.60724 0.04044 -0.87312 1.77609 -0.14318 56 3PZ -0.62841 -0.26988 -0.95642 0.38233 0.33324 57 4XX 0.02643 -0.03267 -0.05375 -0.00345 -0.04314 58 4YY -0.02252 0.01583 -0.01836 0.13677 -0.00416 59 4ZZ -0.02482 0.04194 0.06167 -0.08050 0.04686 60 4XY 0.04124 -0.01471 0.01877 -0.05772 0.05133 61 4XZ 0.10575 -0.00293 -0.00807 0.01906 0.02203 62 4YZ 0.03876 0.01722 -0.00917 0.02223 0.07796 63 6 H 1S 0.09826 -0.04640 -0.13634 0.54275 0.05537 64 2S 0.29695 0.20306 -0.30756 0.82774 0.06644 65 7 C 1S 0.02843 0.00271 -0.03863 -0.01361 0.01261 66 2S 0.38590 0.05583 -0.80651 -0.18842 0.28840 67 2PX 0.08608 -0.01406 0.11810 -0.00178 0.15170 68 2PY 0.01183 -0.04194 0.04725 -0.04674 0.01440 69 2PZ 0.12838 -0.10638 0.03636 -0.16511 0.03525 70 3S -1.28095 0.34999 2.25816 1.55520 -0.92511 71 3PX -0.42756 -0.06977 -0.05030 0.38264 -0.81833 72 3PY -0.53891 0.16321 0.30096 -1.06523 0.24073 73 3PZ -0.56728 0.04684 -0.52372 0.43356 -0.39144 74 4XX -0.01098 -0.00156 0.00530 0.00934 -0.00414 75 4YY 0.01735 -0.01412 -0.07302 0.01424 0.01326 76 4ZZ 0.05074 0.02513 -0.05728 -0.03760 0.02241 77 4XY 0.00160 0.00980 0.06080 0.00513 0.00785 78 4XZ 0.06524 -0.04499 0.00099 -0.04313 0.09959 79 4YZ -0.03487 -0.00126 -0.08691 -0.06309 -0.00472 80 8 H 1S -0.00131 0.08633 -0.10653 0.14321 -0.08643 81 2S 0.46192 -0.23894 -0.36875 -0.08267 0.02834 82 9 H 1S 0.25519 0.04536 -0.13635 -0.08329 0.18590 83 2S 0.49863 -0.06483 -0.13510 -0.20981 0.35863 84 10 C 1S -0.02843 0.00245 -0.03870 0.01348 -0.01242 85 2S -0.38628 0.05240 -0.80712 0.18609 -0.28604 86 2PX -0.08555 -0.01490 0.11810 0.00199 -0.15062 87 2PY 0.01160 0.04196 -0.04720 -0.04702 0.01418 88 2PZ -0.12737 -0.10734 0.03593 0.16550 -0.03497 89 3S 1.27633 0.35979 2.26279 -1.54926 0.91593 90 3PX 0.42674 -0.06585 -0.04964 -0.38238 0.81590 91 3PY -0.53752 -0.16911 -0.29887 -1.06594 0.24360 92 3PZ 0.56720 0.05197 -0.52330 -0.43610 0.39236 93 4XX 0.01104 -0.00141 0.00532 -0.00949 0.00477 94 4YY -0.01717 -0.01430 -0.07311 -0.01433 -0.01306 95 4ZZ -0.05106 0.02463 -0.05729 0.03748 -0.02279 96 4XY 0.00180 -0.00974 -0.06086 0.00513 0.00726 97 4XZ -0.06495 -0.04559 0.00091 0.04330 -0.09967 98 4YZ -0.03505 0.00080 0.08699 -0.06291 -0.00486 99 11 H 1S 0.00079 0.08612 -0.10662 -0.14399 0.08727 100 2S -0.46113 -0.24306 -0.36901 0.08240 -0.02824 101 12 H 1S -0.25537 0.04295 -0.13655 0.08271 -0.18519 102 2S -0.49746 -0.06927 -0.13564 0.20959 -0.35611 103 13 H 1S -0.39991 0.07135 0.14124 0.05180 0.37772 104 2S -0.39341 0.13584 -0.02496 -0.02750 0.65787 105 14 H 1S 0.39878 0.07507 0.14188 -0.05160 -0.37773 106 2S 0.39174 0.13975 -0.02417 0.02698 -0.65705 107 15 C 1S -0.00017 0.02226 0.04282 0.00003 0.00016 108 2S -0.00252 0.30694 0.74509 0.00065 0.00266 109 2PX 0.00017 -0.06256 0.28988 0.00037 -0.00004 110 2PY 0.03738 0.00014 0.00002 0.00613 0.05638 111 2PZ -0.00086 0.17962 -0.02063 -0.00015 -0.00005 112 3S 0.00459 -0.52643 -1.16891 -0.00085 -0.00783 113 3PX 0.00244 -0.47142 -0.39003 0.00016 0.00008 114 3PY 0.44455 0.00170 0.00145 -0.60836 0.11044 115 3PZ 0.00365 -0.72200 -0.40988 0.00013 0.00073 116 4XX -0.00012 0.00524 -0.00709 0.00006 0.00017 117 4YY 0.00021 -0.04345 0.11032 0.00014 -0.00022 118 4ZZ -0.00083 0.15072 0.01011 -0.00014 0.00027 119 4XY 0.00379 0.00013 0.00007 -0.01964 0.07459 120 4XZ 0.00111 -0.20512 -0.00393 0.00011 -0.00018 121 4YZ -0.07036 -0.00033 -0.00006 0.06266 0.01610 122 16 H 1S 0.00101 -0.23457 0.17321 0.00038 0.00078 123 2S -0.00049 0.03986 -0.11240 -0.00009 0.00144 124 17 H 1S -0.00039 0.03260 0.16180 0.00004 0.00076 125 2S -0.00322 0.59775 0.58140 0.00018 0.00063 126 18 O 1S 0.00276 -0.01386 0.01443 -0.00264 0.00393 127 2S -0.06799 -0.27733 0.18811 -0.02815 0.01545 128 2PX 0.01948 -0.42861 0.05407 -0.14076 -0.02010 129 2PY -0.03403 0.16100 0.23450 -0.02790 -0.10481 130 2PZ -0.25369 -0.11421 0.00012 0.24994 -0.09701 131 3S -0.38233 0.66595 -0.37323 0.15421 -0.47957 132 3PX -0.38494 0.80217 -0.10839 0.46041 -0.17519 133 3PY -0.01265 -0.27355 -0.47977 0.08484 0.17021 134 3PZ 0.59708 0.13864 0.11984 -0.65402 0.22313 135 4XX -0.03537 -0.09336 0.09060 0.00397 0.08623 136 4YY -0.04350 0.04835 0.04898 -0.00816 -0.01428 137 4ZZ 0.01630 -0.19995 0.00771 -0.00414 -0.05346 138 4XY -0.00147 -0.01908 -0.01797 -0.03712 -0.00443 139 4XZ 0.05733 0.05053 -0.05265 0.02281 0.06183 140 4YZ -0.00720 -0.05355 0.06410 0.03472 0.00248 141 19 O 1S -0.00262 -0.01387 0.01445 0.00268 -0.00401 142 2S 0.07080 -0.27653 0.18856 0.02874 -0.01558 143 2PX -0.01562 -0.42862 0.05352 0.14176 0.02131 144 2PY -0.03219 -0.16146 -0.23458 -0.02803 -0.10543 145 2PZ 0.25424 -0.11264 0.00065 -0.24925 0.09606 146 3S 0.37485 0.66881 -0.37396 -0.15517 0.48215 147 3PX 0.37786 0.80489 -0.10652 -0.46224 0.17210 148 3PY -0.01544 0.27379 0.47985 0.08496 0.17053 149 3PZ -0.59769 0.13484 0.11816 0.65294 -0.22019 150 4XX 0.03644 -0.09311 0.09073 -0.00363 -0.08690 151 4YY 0.04290 0.04881 0.04925 0.00808 0.01498 152 4ZZ -0.01423 -0.19995 0.00775 0.00439 0.05296 153 4XY -0.00155 0.01890 0.01814 -0.03721 -0.00468 154 4XZ -0.05777 0.04992 -0.05269 -0.02301 -0.06211 155 4YZ -0.00759 0.05373 -0.06418 0.03436 0.00294 156 20 C 1S 0.00058 -0.02009 -0.00437 0.00221 -0.00736 157 2S 0.58454 -0.13451 0.00725 0.10238 -0.25440 158 2PX 0.10261 0.04558 -0.03909 0.09891 -0.16282 159 2PY -0.10050 0.07426 0.06215 0.13992 0.04390 160 2PZ 0.10642 -0.14634 0.11893 0.07920 0.13923 161 3S -2.40149 -0.25922 0.10509 0.94496 0.57571 162 3PX 0.78335 0.10380 -0.27552 -0.81514 0.99946 163 3PY 1.00483 -0.31554 -0.35961 -0.65088 -0.10668 164 3PZ -0.95222 0.08597 0.11996 0.13804 -1.11262 165 4XX -0.01143 -0.09084 -0.08406 0.02719 0.08993 166 4YY -0.00056 -0.00654 -0.02577 0.00732 -0.00797 167 4ZZ -0.01260 0.04739 0.10273 0.02364 -0.11858 168 4XY -0.00337 0.10438 -0.12503 0.01369 0.00778 169 4XZ -0.01100 -0.03163 0.02075 -0.05653 0.02426 170 4YZ 0.00623 0.00931 -0.02999 0.01879 0.03744 171 21 H 1S -0.19147 -0.04965 0.24735 0.01490 -0.33488 172 2S -0.20080 0.18417 -0.10107 0.16640 -0.33935 173 22 C 1S -0.00037 -0.02009 -0.00437 -0.00222 0.00745 174 2S -0.58211 -0.14084 0.00665 -0.10267 0.25613 175 2PX -0.10235 0.04425 -0.03925 -0.09933 0.16351 176 2PY -0.09958 -0.07491 -0.06259 0.13992 0.04347 177 2PZ -0.10494 -0.14753 0.11899 -0.07856 -0.13886 178 3S 2.40316 -0.23680 0.10977 -0.94417 -0.57744 179 3PX -0.78469 0.09814 -0.27714 0.81517 -1.00240 180 3PY 1.00011 0.32458 0.36148 -0.65009 -0.10614 181 3PZ 0.95160 0.09424 0.12111 -0.13864 1.11324 182 4XX 0.01223 -0.09082 -0.08399 -0.02733 -0.08903 183 4YY 0.00082 -0.00651 -0.02585 -0.00744 0.00783 184 4ZZ 0.01205 0.04743 0.10285 -0.02340 0.11836 185 4XY -0.00240 -0.10440 0.12495 0.01398 0.00693 186 4XZ 0.01120 -0.03144 0.02070 0.05661 -0.02452 187 4YZ 0.00622 -0.00928 0.02982 0.01881 0.03737 188 23 H 1S 0.19162 -0.04786 0.24752 -0.01430 0.33525 189 2S 0.19931 0.18534 -0.10065 -0.16732 0.34097 116 117 118 119 120 V V V V V Eigenvalues -- 1.26444 1.36727 1.37043 1.39834 1.42715 1 1 C 1S 0.02391 -0.00356 -0.00677 0.03051 0.00199 2 2S 0.21999 -0.03980 -0.01108 0.38702 0.13170 3 2PX -0.09525 -0.00202 -0.04833 -0.08853 -0.04690 4 2PY 0.00795 0.08509 0.06371 -0.07726 -0.07143 5 2PZ 0.04024 0.00405 -0.04344 0.00877 0.01706 6 3S -0.72063 -0.20491 -0.47659 -1.03873 -1.49113 7 3PX 0.49429 0.09202 0.14205 0.30309 -0.17512 8 3PY -0.42680 -0.06683 -0.29406 0.47540 1.33324 9 3PZ -0.59000 -0.41960 0.46697 -0.24948 -0.27902 10 4XX -0.00529 0.08840 0.09506 0.19340 0.03441 11 4YY 0.06304 0.05519 0.02957 -0.05774 -0.06517 12 4ZZ -0.04338 -0.15777 -0.12023 -0.07256 -0.00156 13 4XY 0.00136 -0.05273 0.03363 -0.04476 -0.05953 14 4XZ -0.07349 -0.05182 -0.01868 0.00083 -0.01846 15 4YZ 0.00004 -0.09316 -0.07907 -0.16050 -0.08188 16 2 H 1S 0.24030 -0.07933 0.12366 0.04841 -0.16465 17 2S 0.14694 0.05457 0.12108 -0.05557 -0.33966 18 3 C 1S 0.01239 0.00313 -0.02934 -0.00472 -0.01976 19 2S 0.35084 0.08364 -0.56170 -0.12381 -0.40263 20 2PX -0.10637 -0.06326 0.03758 -0.02795 0.00542 21 2PY -0.08201 -0.00691 -0.01975 0.06943 -0.02631 22 2PZ 0.10470 0.03836 -0.07481 -0.05104 -0.09516 23 3S -0.63755 -0.20146 1.90765 0.03878 2.72232 24 3PX 0.43442 0.22462 -0.59604 -0.29131 -0.90025 25 3PY 0.20185 0.02147 -0.40819 -0.41458 -1.27577 26 3PZ -0.40256 -0.16964 0.25584 0.39927 1.30105 27 4XX -0.00577 -0.15238 -0.12043 -0.19837 -0.08147 28 4YY 0.06998 0.04886 -0.00243 -0.04173 0.00147 29 4ZZ -0.05175 0.09918 0.07675 0.22902 0.07029 30 4XY -0.00315 0.04170 0.00450 0.02393 -0.01597 31 4XZ -0.04885 -0.05816 0.05491 0.06705 -0.00714 32 4YZ 0.01372 0.05332 0.02832 0.11100 -0.01261 33 4 C 1S 0.01216 0.00341 0.02930 -0.00464 0.01976 34 2S 0.34599 0.08918 0.56110 -0.12234 0.40312 35 2PX -0.10631 -0.06362 -0.03700 -0.02797 -0.00534 36 2PY 0.08204 0.00670 -0.01944 -0.06948 -0.02583 37 2PZ 0.10568 0.03927 0.07473 -0.05071 0.09556 38 3S -0.61730 -0.22296 -1.90370 0.03284 -2.72026 39 3PX 0.43449 0.23235 0.59503 -0.28947 0.90157 40 3PY -0.19978 -0.02577 -0.41043 0.41162 -1.27814 41 3PZ -0.40685 -0.17544 -0.25597 0.39740 -1.30374 42 4XX -0.00602 -0.15137 0.12220 -0.19802 0.08239 43 4YY 0.06992 0.04892 0.00208 -0.04166 -0.00143 44 4ZZ -0.05190 0.09850 -0.07813 0.22869 -0.07118 45 4XY 0.00351 -0.04171 0.00493 -0.02398 -0.01592 46 4XZ -0.04848 -0.05851 -0.05460 0.06704 0.00704 47 4YZ -0.01373 -0.05318 0.02887 -0.11105 -0.01236 48 5 C 1S 0.02393 -0.00359 0.00678 0.03049 -0.00201 49 2S 0.22174 -0.04161 0.01115 0.38692 -0.13192 50 2PX -0.09516 -0.00115 0.04854 -0.08862 0.04710 51 2PY -0.00746 -0.08443 0.06400 0.07739 -0.07181 52 2PZ 0.03979 0.00447 0.04323 0.00870 -0.01726 53 3S -0.72593 -0.19259 0.47773 -1.03582 1.49145 54 3PX 0.49099 0.09076 -0.14420 0.30238 0.17290 55 3PY 0.42474 0.06628 -0.29164 -0.47498 1.33679 56 3PZ -0.58774 -0.42347 -0.46219 -0.24995 0.28225 57 4XX -0.00547 0.08773 -0.09644 0.19297 -0.03523 58 4YY 0.06294 0.05469 -0.02964 -0.05801 0.06544 59 4ZZ -0.04305 -0.15673 0.12172 -0.07194 0.00206 60 4XY -0.00099 0.05307 0.03324 0.04522 -0.05946 61 4XZ -0.07337 -0.05164 0.01941 0.00094 0.01889 62 4YZ 0.00044 0.09246 -0.08031 0.16028 -0.08237 63 6 H 1S 0.24022 -0.08051 -0.12259 0.04812 0.16528 64 2S 0.14679 0.05295 -0.12058 -0.05572 0.34118 65 7 C 1S -0.04198 -0.03915 0.02445 0.00605 -0.02057 66 2S -0.63757 -0.61837 0.27545 0.37981 -0.23066 67 2PX -0.18482 0.11504 0.14642 0.00661 0.08325 68 2PY -0.01354 0.10174 0.05185 -0.06489 -0.01096 69 2PZ 0.00082 0.20139 0.08214 -0.15526 -0.03367 70 3S 1.87152 1.34115 -1.32010 0.00417 1.58991 71 3PX 0.37605 -0.23252 -0.85039 0.05142 -0.28435 72 3PY 0.54011 0.18803 0.30460 0.18266 -0.32758 73 3PZ -0.11787 -0.41007 -0.29289 -0.02131 -0.36373 74 4XX -0.07909 -0.08747 -0.02581 -0.07003 -0.05189 75 4YY -0.04830 -0.05740 -0.01087 0.00784 0.00258 76 4ZZ 0.01813 0.07297 0.07433 0.09494 0.03731 77 4XY -0.09060 -0.07436 -0.04353 -0.07234 -0.02478 78 4XZ 0.01005 0.00469 0.08829 -0.00105 0.00838 79 4YZ -0.01384 0.13591 0.04061 0.00587 -0.02388 80 8 H 1S -0.15646 -0.17659 -0.07024 -0.03551 -0.13074 81 2S -0.12858 -0.31032 -0.06091 0.14649 -0.17712 82 9 H 1S -0.17051 -0.21556 0.17309 0.02077 -0.00120 83 2S -0.46974 0.11315 0.39233 0.00544 0.05597 84 10 C 1S -0.04208 -0.03932 -0.02418 0.00598 0.02058 85 2S -0.63955 -0.62032 -0.27190 0.37891 0.23020 86 2PX -0.18556 0.11374 -0.14747 0.00588 -0.08362 87 2PY 0.01360 -0.10146 0.05254 0.06515 -0.01103 88 2PZ 0.00044 0.20080 -0.08333 -0.15550 0.03400 89 3S 1.87909 1.34918 1.31002 0.00753 -1.59186 90 3PX 0.38024 -0.22448 0.85230 0.05494 0.28489 91 3PY -0.53745 -0.18454 0.30613 -0.18113 -0.32738 92 3PZ -0.11560 -0.40647 0.29681 -0.01952 0.36441 93 4XX -0.07916 -0.08709 0.02693 -0.06987 0.05246 94 4YY -0.04835 -0.05712 0.01120 0.00790 -0.00257 95 4ZZ 0.01804 0.07201 -0.07535 0.09456 -0.03790 96 4XY 0.09062 0.07400 -0.04463 0.07219 -0.02567 97 4XZ 0.00947 0.00402 -0.08857 -0.00151 -0.00881 98 4YZ 0.01384 -0.13556 0.04160 -0.00575 -0.02400 99 11 H 1S -0.15615 -0.17564 0.07161 -0.03515 0.13081 100 2S -0.12910 -0.30925 0.06293 0.14692 0.17749 101 12 H 1S -0.17155 -0.21719 -0.17160 0.02025 0.00118 102 2S -0.47178 0.10991 -0.39353 0.00377 -0.05630 103 13 H 1S -0.06815 -0.04101 -0.01313 0.19126 0.23587 104 2S -0.21922 -0.14675 0.04586 0.24174 0.43760 105 14 H 1S -0.07019 -0.04140 0.01257 0.19092 -0.23691 106 2S -0.22286 -0.14819 -0.04585 0.24095 -0.43905 107 15 C 1S -0.05234 -0.00937 0.00001 0.02837 -0.00001 108 2S -0.82029 0.04647 -0.00045 0.32663 -0.00002 109 2PX 0.05177 -0.02876 0.00011 0.04113 -0.00005 110 2PY 0.00020 -0.00078 -0.17748 -0.00004 0.06183 111 2PZ 0.00193 0.03011 -0.00021 0.01053 0.00001 112 3S 2.59752 -0.03913 0.00095 -1.08474 -0.00026 113 3PX -0.02760 0.30913 -0.00081 -0.26524 0.00026 114 3PY 0.00083 -0.00402 -0.98905 -0.00034 0.27315 115 3PZ -0.30561 0.12323 -0.00073 0.05753 0.00053 116 4XX -0.08376 0.07476 -0.00038 0.08338 0.00003 117 4YY 0.10592 -0.07448 0.00022 -0.00379 -0.00024 118 4ZZ -0.08509 -0.01018 0.00015 -0.05407 0.00018 119 4XY 0.00031 -0.00033 -0.06747 0.00043 0.36238 120 4XZ 0.07624 -0.12739 0.00047 0.04479 0.00009 121 4YZ 0.00018 0.00055 0.16918 0.00055 0.29044 122 16 H 1S -0.23101 0.05446 -0.00016 0.04468 0.00009 123 2S -0.48244 0.12573 -0.00045 -0.00429 0.00015 124 17 H 1S -0.24448 -0.12867 0.00037 0.14251 -0.00005 125 2S -0.15181 0.08180 -0.00051 0.16880 -0.00021 126 18 O 1S 0.01454 -0.01716 0.00046 0.01507 0.01363 127 2S 0.05274 -0.18684 -0.11789 0.14196 0.27639 128 2PX -0.21542 0.03627 -0.30964 0.07753 0.05476 129 2PY -0.04615 0.02659 0.10721 -0.03034 0.02992 130 2PZ 0.10973 0.11133 0.23753 -0.01684 -0.19767 131 3S -0.51463 0.73117 0.07424 -0.51116 -0.78388 132 3PX 0.58201 0.03338 0.94757 -0.49689 -0.27293 133 3PY -0.07525 0.04002 -0.50146 0.07291 -0.00131 134 3PZ -0.39508 -0.28234 -0.85842 0.18069 0.65023 135 4XX 0.11674 -0.05526 0.01970 0.19847 0.23041 136 4YY -0.11191 0.05207 0.03152 0.00849 0.05930 137 4ZZ 0.09445 -0.18587 -0.12731 -0.06417 -0.07459 138 4XY -0.06693 0.08956 -0.06651 0.06196 -0.20139 139 4XZ 0.02409 0.00113 0.10031 0.04674 -0.06394 140 4YZ 0.07703 -0.01120 0.05885 0.12310 -0.19164 141 19 O 1S 0.01455 -0.01721 -0.00035 0.01509 -0.01367 142 2S 0.05310 -0.18685 0.11919 0.14255 -0.27656 143 2PX -0.21555 0.03856 0.30938 0.07807 -0.05449 144 2PY 0.04541 -0.02560 0.10752 0.03040 0.02987 145 2PZ 0.11046 0.10954 -0.23836 -0.01668 0.19768 146 3S -0.51349 0.73319 -0.07918 -0.51208 0.78490 147 3PX 0.58344 0.02640 -0.94726 -0.49831 0.27249 148 3PY 0.07687 -0.04451 -0.50170 -0.07334 -0.00138 149 3PZ -0.39665 -0.27598 0.85996 0.18072 -0.65045 150 4XX 0.11619 -0.05538 -0.01952 0.19782 -0.23030 151 4YY -0.11154 0.05144 -0.03202 0.00884 -0.05909 152 4ZZ 0.09491 -0.18526 0.12896 -0.06341 0.07405 153 4XY 0.06691 -0.09006 -0.06562 -0.06248 -0.20160 154 4XZ 0.02376 0.00054 -0.10051 0.04638 0.06392 155 4YZ -0.07730 0.01183 0.05882 -0.12330 -0.19173 156 20 C 1S -0.01134 0.01615 0.02503 -0.02888 0.00969 157 2S -0.31919 0.38336 0.34852 -0.50923 0.36864 158 2PX -0.13249 0.07686 0.03607 -0.15005 0.07944 159 2PY -0.11094 -0.03994 -0.00259 0.04254 0.06968 160 2PZ 0.01341 0.17831 0.08723 -0.10649 -0.00322 161 3S 0.36269 -0.58467 -1.52715 1.14992 -1.28274 162 3PX 0.44811 0.20591 -0.42038 -0.05023 0.35598 163 3PY 0.23795 0.12053 1.91662 0.10885 -0.34100 164 3PZ -0.25127 -0.51405 -0.13822 0.49928 0.18090 165 4XX -0.14351 -0.02723 0.15351 -0.13905 -0.01162 166 4YY 0.02601 0.05732 -0.01386 -0.09260 0.00083 167 4ZZ 0.02840 -0.01633 -0.08853 0.22952 -0.00599 168 4XY -0.12684 0.24433 -0.03436 -0.07512 0.01135 169 4XZ 0.04361 -0.17126 -0.07099 0.01096 -0.02506 170 4YZ 0.00772 0.10536 -0.00008 0.09702 -0.09721 171 21 H 1S -0.00615 -0.04524 -0.14521 -0.04206 0.15826 172 2S -0.37844 -0.19714 -0.29803 -0.02660 0.29761 173 22 C 1S -0.01129 0.01601 -0.02510 -0.02892 -0.00963 174 2S -0.31768 0.38068 -0.35064 -0.51009 -0.36779 175 2PX -0.13172 0.07657 -0.03632 -0.15011 -0.07929 176 2PY 0.11109 0.03965 -0.00265 -0.04247 0.06986 177 2PZ 0.01267 0.17759 -0.08835 -0.10684 0.00328 178 3S 0.35927 -0.57185 1.52995 1.15311 1.28181 179 3PX 0.44309 0.20759 0.41879 -0.05047 -0.35569 180 3PY -0.23828 -0.10403 1.91724 -0.10634 -0.34142 181 3PZ -0.24564 -0.51193 0.14268 0.49904 -0.18143 182 4XX -0.14404 -0.02817 -0.15303 -0.13972 0.01146 183 4YY 0.02602 0.05766 0.01360 -0.09248 -0.00064 184 4ZZ 0.02913 -0.01594 0.08825 0.22996 0.00606 185 4XY 0.12680 -0.24446 -0.03275 0.07506 0.01085 186 4XZ 0.04355 -0.17077 0.07233 0.01116 0.02498 187 4YZ -0.00760 -0.10524 0.00090 -0.09752 -0.09735 188 23 H 1S -0.00440 -0.04387 0.14568 -0.04188 -0.15833 189 2S -0.37655 -0.19415 0.29948 -0.02641 -0.29764 121 122 123 124 125 V V V V V Eigenvalues -- 1.43217 1.43860 1.47573 1.49205 1.52644 1 1 C 1S -0.00101 0.00084 -0.03071 0.03107 -0.00609 2 2S 0.01653 0.20932 -0.35465 0.64056 0.04263 3 2PX -0.05006 -0.19444 0.06760 -0.11823 0.00938 4 2PY -0.07918 -0.06688 -0.03663 -0.04203 -0.03946 5 2PZ -0.00600 0.09632 0.03746 -0.03265 0.02644 6 3S -0.02297 -2.13711 1.31389 -2.40324 -0.17855 7 3PX 0.27369 0.16779 0.12741 -0.12766 0.23799 8 3PY 0.49437 1.88263 0.33439 0.76087 0.54632 9 3PZ -0.38674 -0.68727 0.03594 0.54799 -0.84016 10 4XX 0.14755 0.03056 -0.03480 -0.20767 0.05011 11 4YY -0.04488 -0.07775 0.03697 0.07433 0.00704 12 4ZZ -0.11630 0.00307 -0.03395 0.14445 -0.06450 13 4XY 0.01054 -0.03777 0.25399 0.00293 0.01535 14 4XZ -0.10682 -0.01939 -0.18629 0.00442 -0.01453 15 4YZ -0.10260 -0.14882 0.08505 0.09080 0.06495 16 2 H 1S -0.06418 -0.24955 -0.19668 0.00818 -0.13878 17 2S -0.21979 -0.43057 -0.27409 -0.00728 -0.19673 18 3 C 1S 0.00000 -0.03417 0.00413 -0.00384 0.00337 19 2S -0.06252 -0.63041 -0.15474 -0.09976 -0.13794 20 2PX -0.05036 0.00801 0.08886 0.03823 0.19642 21 2PY 0.06088 0.00123 0.08896 0.00165 0.07041 22 2PZ -0.08096 -0.14274 -0.10412 -0.05507 -0.03984 23 3S -0.34924 4.15963 -0.45926 1.29668 -0.47878 24 3PX -0.08147 -1.45922 -0.15137 -0.99587 -0.18019 25 3PY -0.49620 -2.49222 -0.54621 0.16111 -0.59711 26 3PZ 0.27421 2.10931 0.14533 1.13968 0.31931 27 4XX -0.21129 -0.12380 0.07351 0.14284 0.17029 28 4YY 0.00842 0.00996 0.00951 -0.01635 -0.07034 29 4ZZ 0.16889 0.11316 -0.07761 -0.12431 -0.07467 30 4XY -0.03953 -0.01272 -0.09522 0.01628 0.42480 31 4XZ -0.00121 0.00799 0.00453 -0.04646 -0.09805 32 4YZ 0.03370 -0.02742 -0.17954 -0.03431 0.26605 33 4 C 1S -0.00003 0.03414 0.00425 0.00387 0.00341 34 2S -0.06297 0.63076 -0.15253 0.09932 -0.13714 35 2PX -0.05040 -0.00860 0.08896 -0.03774 0.19635 36 2PY -0.06096 0.00145 -0.08896 0.00124 -0.07030 37 2PZ -0.08102 0.14281 -0.10364 0.05458 -0.03978 38 3S -0.34552 -4.15882 -0.47049 -1.30010 -0.48258 39 3PX -0.08291 1.46050 -0.14948 0.99534 -0.17955 40 3PY 0.49939 -2.49169 0.53501 0.16479 0.59379 41 3PZ 0.27645 -2.11091 0.14144 -1.13922 0.31820 42 4XX -0.21145 0.12279 0.07467 -0.14239 0.17076 43 4YY 0.00849 -0.00992 0.00928 0.01633 -0.07034 44 4ZZ 0.16902 -0.11234 -0.07850 0.12400 -0.07513 45 4XY 0.03942 -0.01251 0.09509 0.01616 -0.42473 46 4XZ -0.00110 -0.00785 0.00422 0.04659 -0.09830 47 4YZ -0.03373 -0.02790 0.17968 -0.03381 -0.26615 48 5 C 1S -0.00101 -0.00073 -0.03056 -0.03120 -0.00602 49 2S 0.01671 -0.20782 -0.35272 -0.64204 0.04327 50 2PX -0.05051 0.19379 0.06803 0.11845 0.00948 51 2PY 0.07918 -0.06662 0.03653 -0.04186 0.03936 52 2PZ -0.00568 -0.09664 0.03709 0.03275 0.02633 53 3S -0.02434 2.13295 1.31227 2.40956 -0.17935 54 3PX 0.27443 -0.16814 0.12539 0.12845 0.23799 55 3PY -0.49600 1.88378 -0.33023 0.76079 -0.54419 56 3PZ -0.38856 0.68838 0.04024 -0.54770 -0.83935 57 4XX 0.14755 -0.03012 -0.03562 0.20755 0.05016 58 4YY -0.04511 0.07759 0.03766 -0.07440 0.00729 59 4ZZ -0.11614 -0.00330 -0.03349 -0.14438 -0.06466 60 4XY -0.01023 -0.03709 -0.25415 0.00221 -0.01546 61 4XZ -0.10678 0.01970 -0.18613 -0.00506 -0.01454 62 4YZ 0.10283 -0.14802 -0.08613 0.09048 -0.06510 63 6 H 1S -0.06464 0.25064 -0.19577 -0.00881 -0.13841 64 2S -0.22018 0.43164 -0.27239 0.00635 -0.19609 65 7 C 1S -0.00877 -0.01119 0.02546 0.00808 -0.01519 66 2S -0.07624 -0.10830 0.31941 0.14676 -0.17869 67 2PX 0.11640 0.14126 0.02024 0.00557 0.05072 68 2PY -0.01544 -0.00995 -0.01883 -0.03501 0.04836 69 2PZ -0.02700 -0.05502 0.00842 -0.10774 -0.09703 70 3S 0.60483 1.65834 -0.92208 0.12907 0.98874 71 3PX -0.27263 -0.75790 -0.16182 -0.29142 -0.03866 72 3PY 0.14016 -0.05464 -0.25699 -0.06452 0.19494 73 3PZ -0.15507 -0.72974 0.07656 -0.12497 -0.26414 74 4XX -0.08162 -0.09623 -0.16002 -0.01281 0.03923 75 4YY -0.02742 -0.00428 0.03113 0.01751 0.05402 76 4ZZ 0.09943 0.10357 0.15514 0.01179 -0.09886 77 4XY -0.16096 -0.02383 -0.28799 0.04495 -0.05604 78 4XZ 0.09816 0.01798 0.20245 -0.06175 0.13144 79 4YZ -0.04303 -0.00984 -0.06539 -0.02573 -0.19131 80 8 H 1S -0.01754 -0.18236 0.06139 0.03255 -0.07657 81 2S -0.28410 -0.32857 0.15879 -0.17274 -0.09917 82 9 H 1S -0.01879 0.13091 0.14768 0.17190 -0.01180 83 2S 0.07839 0.20107 0.12224 0.03258 -0.03434 84 10 C 1S -0.00877 0.01114 0.02551 -0.00794 -0.01518 85 2S -0.07612 0.10811 0.32027 -0.14479 -0.17839 86 2PX 0.11632 -0.14121 0.01946 -0.00561 0.05052 87 2PY 0.01554 -0.00962 0.01891 -0.03483 -0.04828 88 2PZ -0.02717 0.05474 0.00809 0.10751 -0.09718 89 3S 0.60634 -1.65615 -0.92699 -0.13390 0.98727 90 3PX -0.27250 0.75735 -0.15845 0.29076 -0.03702 91 3PY -0.14059 -0.05653 0.25720 -0.06378 -0.19512 92 3PZ -0.15560 0.73021 0.07963 0.12575 -0.26350 93 4XX -0.08181 0.09654 -0.15989 0.01225 0.03919 94 4YY -0.02742 0.00403 0.03123 -0.01727 0.05384 95 4ZZ 0.09962 -0.10367 0.15495 -0.01132 -0.09864 96 4XY 0.16086 -0.02433 0.28748 0.04606 0.05592 97 4XZ 0.09801 -0.01837 0.20199 0.06270 0.13134 98 4YZ 0.04299 -0.00984 0.06538 -0.02506 0.19140 99 11 H 1S -0.01753 0.18222 0.06232 -0.03230 -0.07621 100 2S -0.28449 0.32752 0.15972 0.17372 -0.09883 101 12 H 1S -0.01865 -0.13116 0.14752 -0.17104 -0.01195 102 2S 0.07815 -0.20144 0.12096 -0.03222 -0.03480 103 13 H 1S 0.17018 0.44200 0.09323 0.13006 0.09612 104 2S 0.18583 0.85092 0.23846 0.35131 0.29678 105 14 H 1S 0.17072 -0.44191 0.09186 -0.12966 0.09574 106 2S 0.18681 -0.85143 0.23611 -0.35011 0.29606 107 15 C 1S 0.00077 0.00004 -0.00742 -0.00001 -0.00680 108 2S 0.01671 0.00039 -0.12543 -0.00028 -0.07177 109 2PX 0.00493 0.00005 -0.01564 0.00007 0.06206 110 2PY -0.00007 0.03452 0.00043 -0.22517 0.00017 111 2PZ 0.03080 0.00010 -0.04163 -0.00021 -0.01867 112 3S 0.03720 -0.00122 0.46520 0.00149 0.66434 113 3PX -0.12309 -0.00068 0.11271 -0.00005 -0.01759 114 3PY -0.00046 0.28121 0.00148 -0.72595 0.00054 115 3PZ -0.34159 -0.00073 0.18397 -0.00010 -0.18282 116 4XX -0.09706 -0.00017 0.02623 0.00003 -0.03330 117 4YY 0.02013 0.00019 0.02673 0.00009 0.04153 118 4ZZ 0.08017 0.00001 -0.04823 -0.00007 -0.00095 119 4XY 0.00082 -0.21281 -0.00011 -0.06656 0.00001 120 4XZ -0.03041 -0.00009 0.04434 0.00011 -0.03231 121 4YZ 0.00089 -0.27192 -0.00037 0.09108 -0.00010 122 16 H 1S -0.02912 0.00000 -0.03789 -0.00017 -0.03847 123 2S -0.02221 -0.00007 -0.00258 -0.00026 -0.13429 124 17 H 1S 0.01703 0.00022 -0.03681 0.00000 -0.03032 125 2S 0.19120 0.00069 -0.23545 -0.00053 -0.00634 126 18 O 1S -0.00036 -0.00263 -0.00135 0.05078 0.01113 127 2S -0.04512 -0.00097 0.00609 0.82371 0.14821 128 2PX -0.08908 0.12749 -0.00085 -0.02285 -0.03656 129 2PY 0.02581 -0.04645 0.00115 0.19777 0.05584 130 2PZ -0.02748 -0.03000 0.04177 0.07315 -0.00282 131 3S 0.09325 -0.03047 -0.00189 -2.36808 -0.47421 132 3PX 0.27618 -0.39454 0.05231 0.04341 0.15507 133 3PY -0.10007 0.14638 -0.02683 -0.79144 -0.27327 134 3PZ 0.13982 0.07975 -0.17897 -0.16063 -0.03673 135 4XX -0.22280 -0.16345 0.08869 0.13958 0.05494 136 4YY 0.02344 -0.01339 -0.04567 0.39732 0.04805 137 4ZZ 0.15809 0.17008 -0.04351 0.10225 0.01048 138 4XY -0.08522 0.11705 0.01309 0.03640 -0.01814 139 4XZ -0.08437 -0.00756 0.03173 -0.15580 -0.03338 140 4YZ -0.12920 0.05731 0.06723 0.03049 0.01965 141 19 O 1S -0.00041 0.00267 -0.00118 -0.05073 0.01119 142 2S -0.04582 0.00106 0.00889 -0.82313 0.14919 143 2PX -0.08854 -0.12780 -0.00113 0.02263 -0.03660 144 2PY -0.02552 -0.04651 -0.00195 0.19770 -0.05607 145 2PZ -0.02722 0.02968 0.04221 -0.07291 -0.00271 146 3S 0.09564 0.02954 -0.00922 2.36592 -0.47690 147 3PX 0.27480 0.39484 0.05339 -0.04290 0.15528 148 3PY 0.09907 0.14676 0.02982 -0.79065 0.27428 149 3PZ 0.13907 -0.07820 -0.17984 0.15959 -0.03682 150 4XX -0.22397 0.16263 0.08939 -0.13887 0.05514 151 4YY 0.02299 0.01346 -0.04419 -0.39752 0.04858 152 4ZZ 0.15910 -0.16917 -0.04353 -0.10224 0.01048 153 4XY 0.08423 0.11744 -0.01305 0.03633 0.01812 154 4XZ -0.08438 0.00735 0.03111 0.15592 -0.03356 155 4YZ 0.12838 0.05794 -0.06721 0.02975 -0.01965 156 20 C 1S -0.00380 -0.01663 0.00719 -0.02112 -0.00047 157 2S 0.00421 0.08725 0.14073 -0.09052 0.17234 158 2PX -0.01536 0.10425 0.06926 0.00608 0.07973 159 2PY 0.03608 0.01777 -0.00610 -0.03418 0.05617 160 2PZ 0.01481 0.08292 0.02841 -0.02021 0.02923 161 3S -0.11337 0.19154 -0.34418 -0.74631 -0.30747 162 3PX 0.06508 -0.02081 -0.08337 0.98290 -0.21302 163 3PY -0.12052 -0.27878 -0.10040 0.90097 -0.22907 164 3PZ -0.07321 -0.57196 -0.02732 -0.70200 0.03687 165 4XX 0.21517 -0.10652 -0.09940 -0.02366 -0.07296 166 4YY -0.00050 -0.00419 0.03970 -0.00393 0.03298 167 4ZZ -0.22878 0.06448 0.04330 -0.06328 0.00141 168 4XY -0.14688 -0.01673 0.06071 0.00389 -0.02552 169 4XZ 0.02639 -0.04667 -0.02056 -0.01965 -0.01802 170 4YZ -0.19408 0.04267 0.07841 0.04868 -0.01805 171 21 H 1S -0.01346 -0.10333 0.05928 -0.24352 0.04619 172 2S 0.03347 -0.14322 0.06992 -0.37951 0.11096 173 22 C 1S -0.00389 0.01654 0.00712 0.02109 -0.00050 174 2S 0.00317 -0.08874 0.13951 0.09061 0.17169 175 2PX -0.01526 -0.10470 0.06892 -0.00584 0.07954 176 2PY -0.03596 0.01751 0.00621 -0.03445 -0.05608 177 2PZ 0.01486 -0.08315 0.02785 0.02011 0.02904 178 3S -0.10811 -0.18901 -0.34419 0.74586 -0.30701 179 3PX 0.06392 0.02090 -0.08060 -0.98375 -0.21157 180 3PY 0.12230 -0.27878 0.09853 0.90159 0.22815 181 3PZ -0.07467 0.57263 -0.02695 0.70350 0.03660 182 4XX 0.21478 0.10748 -0.09939 0.02280 -0.07298 183 4YY -0.00084 0.00383 0.03983 0.00397 0.03294 184 4ZZ -0.22817 -0.06510 0.04299 0.06391 0.00137 185 4XY 0.14686 -0.01567 -0.06078 0.00427 0.02553 186 4XZ 0.02647 0.04700 -0.02038 0.01961 -0.01792 187 4YZ 0.19390 0.04354 -0.07855 0.04863 0.01798 188 23 H 1S -0.01395 0.10315 0.05881 0.24379 0.04591 189 2S 0.03274 0.14334 0.06971 0.38045 0.11059 126 127 128 129 130 V V V V V Eigenvalues -- 1.58530 1.63997 1.66108 1.72040 1.72342 1 1 C 1S -0.06585 0.00889 0.02094 -0.00385 -0.00647 2 2S -0.86122 0.21335 0.24375 0.00406 -0.14050 3 2PX 0.12191 -0.04615 -0.02973 -0.01766 -0.00277 4 2PY -0.03400 -0.05604 -0.01753 -0.01677 0.04936 5 2PZ 0.06044 -0.11499 -0.03250 0.08979 -0.03322 6 3S 2.89453 0.69849 -0.02509 0.21815 0.44479 7 3PX -0.56259 0.18141 0.19399 -0.07407 -0.04801 8 3PY 0.24739 -0.40025 -0.29704 -0.31861 -0.55570 9 3PZ 0.09236 0.11799 0.17438 0.12142 -0.11966 10 4XX 0.01492 0.21308 0.09825 0.05783 0.09083 11 4YY -0.05883 -0.01224 0.03548 -0.02513 -0.08376 12 4ZZ -0.01501 -0.20045 -0.09855 -0.01122 0.00695 13 4XY -0.13121 -0.18200 -0.08501 -0.04384 -0.01980 14 4XZ 0.08605 -0.04661 0.01099 0.09304 0.04511 15 4YZ -0.10437 -0.21133 -0.09644 0.16228 -0.01454 16 2 H 1S -0.40078 -0.01153 0.04632 0.09660 0.09009 17 2S -0.42945 0.12535 0.12467 0.09131 0.24590 18 3 C 1S 0.00886 0.01618 0.01320 0.00190 0.00710 19 2S 0.08478 0.44095 0.29802 0.04321 0.01816 20 2PX 0.01926 -0.14531 -0.08137 -0.00703 0.00710 21 2PY 0.03672 -0.02999 0.00639 -0.10129 -0.02871 22 2PZ -0.01443 0.03088 0.01756 -0.01934 -0.04796 23 3S -0.58719 -1.82004 -1.23518 0.06568 -0.30088 24 3PX 0.23022 1.08869 0.48724 0.07017 0.19553 25 3PY -0.24867 0.85187 0.67282 0.29206 0.08278 26 3PZ -0.11455 -1.25510 -0.61078 -0.08966 -0.08192 27 4XX -0.04526 -0.24369 -0.08657 -0.01965 -0.17753 28 4YY 0.03290 0.01230 -0.00092 -0.09004 0.00094 29 4ZZ 0.04328 0.20692 0.08536 0.12262 0.20119 30 4XY 0.07921 -0.01594 0.01735 -0.12221 -0.03028 31 4XZ -0.03933 -0.06679 -0.03829 0.04749 0.02507 32 4YZ -0.04055 0.09582 0.05284 -0.01513 -0.00566 33 4 C 1S 0.00885 -0.01620 -0.01321 0.00191 0.00714 34 2S 0.08444 -0.44110 -0.29819 0.04346 0.01828 35 2PX 0.01953 0.14527 0.08144 -0.00711 0.00735 36 2PY -0.03685 -0.02990 0.00638 0.10123 0.02878 37 2PZ -0.01440 -0.03081 -0.01760 -0.01927 -0.04809 38 3S -0.58740 1.82170 1.23537 0.06376 -0.30275 39 3PX 0.22895 -1.08985 -0.48787 0.07095 0.19629 40 3PY 0.24827 0.85055 0.67266 -0.29245 -0.08263 41 3PZ -0.11349 1.25641 0.61161 -0.09068 -0.08265 42 4XX -0.04467 0.24397 0.08668 -0.01972 -0.17727 43 4YY 0.03276 -0.01257 0.00078 -0.09000 0.00087 44 4ZZ 0.04288 -0.20699 -0.08532 0.12264 0.20086 45 4XY -0.07931 -0.01578 0.01729 0.12217 0.03031 46 4XZ -0.03924 0.06666 0.03823 0.04758 0.02482 47 4YZ 0.04071 0.09564 0.05279 0.01499 0.00568 48 5 C 1S -0.06585 -0.00873 -0.02091 -0.00390 -0.00645 49 2S -0.86173 -0.21136 -0.24333 0.00365 -0.14030 50 2PX 0.12206 0.04593 0.02971 -0.01772 -0.00259 51 2PY 0.03377 -0.05601 -0.01748 0.01670 -0.04963 52 2PZ 0.06061 0.11501 0.03251 0.08988 -0.03372 53 3S 2.89462 -0.70546 0.02380 0.22121 0.44112 54 3PX -0.56282 -0.18015 -0.19349 -0.07413 -0.04649 55 3PY -0.24636 -0.40135 -0.29769 0.31954 0.55591 56 3PZ 0.09279 -0.11862 -0.17471 0.12219 -0.12140 57 4XX 0.01440 -0.21286 -0.09821 0.05783 0.09046 58 4YY -0.05879 0.01249 -0.03543 -0.02486 -0.08380 59 4ZZ -0.01444 0.20012 0.09841 -0.01146 0.00705 60 4XY 0.13090 -0.18239 -0.08505 0.04382 0.02017 61 4XZ 0.08640 0.04651 -0.01106 0.09322 0.04448 62 4YZ 0.10385 -0.21163 -0.09649 -0.16219 0.01415 63 6 H 1S -0.40045 0.01224 -0.04629 0.09644 0.09048 64 2S -0.42923 -0.12517 -0.12486 0.09144 0.24636 65 7 C 1S 0.02590 0.00195 0.01454 0.01470 0.00468 66 2S 0.33600 0.04629 0.26383 0.19214 0.08291 67 2PX -0.02973 -0.06839 -0.04875 -0.04071 0.00046 68 2PY 0.00501 -0.00550 0.01056 0.06965 -0.05008 69 2PZ 0.05335 -0.03436 -0.02610 -0.06457 -0.05646 70 3S -1.44840 -0.34952 -0.95023 -0.57832 -0.14100 71 3PX -0.02032 0.41022 0.21837 0.11544 -0.01586 72 3PY -0.48950 0.21009 0.30377 -0.12743 0.17588 73 3PZ 0.32236 0.20081 0.00195 0.25105 0.19387 74 4XX -0.03718 0.00064 -0.00068 -0.04667 0.08736 75 4YY 0.01464 -0.02186 -0.01100 0.20196 0.04847 76 4ZZ 0.03359 0.01306 0.01306 -0.13469 -0.14508 77 4XY 0.00077 -0.05654 -0.00552 -0.04712 0.05511 78 4XZ -0.12916 -0.07499 -0.04117 0.07546 0.04369 79 4YZ 0.21134 0.06627 0.06011 0.10477 -0.20591 80 8 H 1S 0.10235 0.11408 0.05521 0.01416 0.05497 81 2S 0.14280 0.01876 0.21796 0.17095 -0.08386 82 9 H 1S 0.13081 -0.04104 0.04372 0.00985 0.03442 83 2S 0.13291 -0.18502 -0.02280 -0.03862 -0.05481 84 10 C 1S 0.02591 -0.00203 -0.01454 0.01480 0.00427 85 2S 0.33619 -0.04698 -0.26365 0.19341 0.07769 86 2PX -0.02963 0.06844 0.04870 -0.04067 0.00054 87 2PY -0.00507 -0.00566 0.01059 -0.06969 0.05032 88 2PZ 0.05333 0.03419 0.02595 -0.06466 -0.05595 89 3S -1.44975 0.35301 0.95059 -0.58360 -0.12280 90 3PX -0.02174 -0.40988 -0.21825 0.11495 -0.01591 91 3PY 0.48932 0.20941 0.30359 0.12643 -0.17275 92 3PZ 0.32304 -0.20178 -0.00188 0.25194 0.19151 93 4XX -0.03700 -0.00067 0.00060 -0.04666 0.08725 94 4YY 0.01492 0.02176 0.01095 0.20206 0.04833 95 4ZZ 0.03314 -0.01293 -0.01294 -0.13474 -0.14500 96 4XY -0.00085 -0.05655 -0.00547 0.04702 -0.05508 97 4XZ -0.12905 0.07523 0.04125 0.07549 0.04417 98 4YZ -0.21133 0.06649 0.06032 -0.10466 0.20659 99 11 H 1S 0.10226 -0.11442 -0.05519 0.01447 0.05356 100 2S 0.14248 -0.01875 -0.21787 0.17119 -0.08486 101 12 H 1S 0.13100 0.04064 -0.04368 0.01021 0.03303 102 2S 0.13317 0.18478 0.02268 -0.03832 -0.05573 103 13 H 1S -0.02230 -0.27142 -0.14169 -0.03450 -0.03719 104 2S 0.01956 -0.52875 -0.24179 -0.09437 -0.03968 105 14 H 1S -0.02204 0.27164 0.14182 -0.03458 -0.03734 106 2S 0.02000 0.52895 0.24206 -0.09458 -0.03985 107 15 C 1S -0.04134 0.00004 0.00003 -0.05875 -0.02100 108 2S -0.49560 0.00035 0.00035 -0.84794 -0.19304 109 2PX -0.01188 0.00001 0.00003 0.02822 0.06420 110 2PY 0.00010 -0.01588 -0.08177 0.00004 0.00020 111 2PZ -0.09204 0.00013 -0.00009 -0.07627 -0.13581 112 3S 2.24396 -0.00185 -0.00104 3.65045 1.54781 113 3PX 0.26803 -0.00035 -0.00015 0.60569 0.19892 114 3PY 0.00015 0.03205 -0.23345 0.00027 0.00034 115 3PZ -0.11172 -0.00020 0.00021 -0.75970 0.12196 116 4XX 0.02134 -0.00002 -0.00004 -0.00328 -0.11161 117 4YY 0.05039 -0.00006 0.00002 0.14465 0.22907 118 4ZZ -0.03714 0.00004 0.00005 -0.11948 -0.09298 119 4XY 0.00010 -0.03198 0.10538 0.00004 0.00002 120 4XZ 0.01880 -0.00015 0.00012 -0.19474 0.22953 121 4YZ 0.00010 -0.04286 0.13026 0.00011 0.00009 122 16 H 1S -0.23764 0.00018 0.00011 -0.28649 -0.09366 123 2S -0.17553 0.00005 0.00012 -0.31715 -0.09793 124 17 H 1S -0.18738 0.00023 0.00011 -0.12913 -0.17550 125 2S -0.33596 0.00040 0.00000 -0.33602 -0.26856 126 18 O 1S -0.00353 0.02180 -0.00011 0.05702 -0.00427 127 2S -0.06697 0.45308 -0.05889 0.82023 -0.00021 128 2PX -0.13685 0.07086 -0.01639 -0.03145 -0.04586 129 2PY 0.08829 0.05006 -0.02750 0.08034 0.15049 130 2PZ 0.12577 -0.05592 0.10630 -0.02318 0.07644 131 3S 0.23647 -1.24158 0.04344 -2.74956 0.12523 132 3PX 0.73387 -0.36086 0.25255 0.20461 0.55103 133 3PY -0.42510 -0.15248 -0.05205 -0.90254 -0.47176 134 3PZ -0.60160 0.22993 -0.24466 -0.13055 -0.58260 135 4XX 0.00886 0.20396 -0.27242 0.14545 0.00128 136 4YY -0.08098 0.11489 0.10939 0.38150 -0.10713 137 4ZZ 0.02450 -0.01770 0.14043 0.03775 0.11356 138 4XY 0.01820 0.13361 -0.15310 0.03972 -0.14819 139 4XZ 0.05815 -0.11013 -0.01015 -0.24346 0.08413 140 4YZ 0.08771 0.15806 -0.29311 0.07083 0.05518 141 19 O 1S -0.00353 -0.02177 0.00013 0.05703 -0.00427 142 2S -0.06684 -0.45269 0.05888 0.82058 -0.00071 143 2PX -0.13678 -0.07068 0.01637 -0.03143 -0.04597 144 2PY -0.08847 0.05024 -0.02745 -0.08042 -0.15025 145 2PZ 0.12584 0.05566 -0.10632 -0.02329 0.07641 146 3S 0.23626 1.24007 -0.04385 -2.75038 0.12586 147 3PX 0.73386 0.35949 -0.25298 0.20432 0.55173 148 3PY 0.42596 -0.15298 -0.05214 0.90282 0.47202 149 3PZ -0.60161 -0.22850 0.24493 -0.12969 -0.58308 150 4XX 0.00866 -0.20407 0.27256 0.14570 0.00082 151 4YY -0.08084 -0.11471 -0.10923 0.38163 -0.10669 152 4ZZ 0.02462 0.01787 -0.14064 0.03758 0.11337 153 4XY -0.01814 0.13344 -0.15288 -0.03973 0.14814 154 4XZ 0.05813 0.10989 0.01014 -0.24358 0.08494 155 4YZ -0.08771 0.15813 -0.29313 -0.07076 -0.05494 156 20 C 1S 0.04040 -0.01152 -0.02969 0.00046 0.02809 157 2S 0.60405 -0.17821 -0.43785 -0.06693 0.23589 158 2PX 0.05252 -0.02990 -0.15245 -0.04976 0.06282 159 2PY 0.06562 0.02326 -0.05140 0.06861 0.02182 160 2PZ 0.00411 0.03319 -0.03689 -0.00714 0.05289 161 3S -1.95038 0.16160 1.51297 0.28015 -1.27653 162 3PX 0.02056 0.73193 0.44894 -0.16488 0.11213 163 3PY -0.80201 -0.35630 0.20330 -0.05373 -0.70104 164 3PZ -0.31327 -0.42055 -0.50416 0.12484 0.00363 165 4XX -0.13135 0.09440 -0.25039 0.00422 0.10748 166 4YY 0.01168 -0.00608 -0.00883 0.02777 -0.02820 167 4ZZ 0.14537 -0.11830 0.23966 -0.03048 -0.02946 168 4XY -0.13901 0.06847 -0.04772 0.04705 0.33883 169 4XZ 0.05066 0.04507 -0.06138 -0.05672 0.19771 170 4YZ -0.14707 0.01640 0.15490 -0.03914 0.13468 171 21 H 1S 0.16775 -0.00445 -0.34660 -0.04194 0.33595 172 2S 0.33041 -0.10358 -0.44331 0.02753 0.31142 173 22 C 1S 0.04041 0.01141 0.02963 0.00047 0.02800 174 2S 0.60478 0.17691 0.43691 -0.06659 0.23528 175 2PX 0.05283 0.02975 0.15250 -0.04970 0.06288 176 2PY -0.06548 0.02327 -0.05161 -0.06865 -0.02133 177 2PZ 0.00403 -0.03326 0.03688 -0.00721 0.05318 178 3S -1.95344 -0.15692 -1.51154 0.27910 -1.27317 179 3PX 0.01951 -0.73200 -0.44969 -0.16488 0.11209 180 3PY 0.80030 -0.35836 0.20346 0.05395 0.69996 181 3PZ -0.31246 0.42089 0.50507 0.12520 0.00174 182 4XX -0.13160 -0.09444 0.25042 0.00425 0.10735 183 4YY 0.01143 0.00611 0.00858 0.02774 -0.02777 184 4ZZ 0.14582 0.11815 -0.23950 -0.03053 -0.02995 185 4XY 0.13915 0.06868 -0.04758 -0.04709 -0.33860 186 4XZ 0.05069 -0.04534 0.06134 -0.05673 0.19704 187 4YZ 0.14716 0.01645 0.15470 0.03919 -0.13490 188 23 H 1S 0.16792 0.00378 0.34691 -0.04176 0.33523 189 2S 0.33053 0.10286 0.44361 0.02795 0.30972 131 132 133 134 135 V V V V V Eigenvalues -- 1.75845 1.77090 1.79420 1.86000 1.87774 1 1 C 1S -0.02082 0.00895 0.01307 -0.01184 -0.00022 2 2S -0.21944 -0.15009 0.42533 0.03001 -0.08210 3 2PX -0.01536 0.10634 -0.05171 -0.04978 0.09422 4 2PY -0.08147 0.01637 -0.17807 -0.05551 -0.03163 5 2PZ 0.16332 -0.16036 0.07962 0.02019 -0.01108 6 3S 1.44148 0.16612 -1.04309 0.80787 0.31281 7 3PX -0.50956 -0.19335 -0.05086 0.53078 -0.05522 8 3PY -0.00027 -0.12697 1.24065 -0.64249 -0.40184 9 3PZ 0.64757 0.22902 -0.24858 0.03725 -0.19198 10 4XX 0.03772 0.00098 0.03387 0.00850 0.15823 11 4YY -0.00252 -0.04548 -0.07299 -0.12205 -0.12160 12 4ZZ 0.01903 0.08834 0.02369 0.11656 0.04487 13 4XY 0.13144 0.12417 0.15887 -0.36439 0.14612 14 4XZ 0.14272 -0.03963 0.01927 0.33685 0.15177 15 4YZ -0.03591 -0.24423 0.06015 0.09697 0.01450 16 2 H 1S -0.13495 0.06207 -0.09426 0.13446 0.14751 17 2S -0.17896 -0.00710 -0.38268 0.15231 0.13267 18 3 C 1S -0.01126 0.00162 0.00062 0.01331 0.01744 19 2S -0.12887 -0.04600 0.03927 -0.04283 0.13369 20 2PX -0.01433 -0.02879 -0.06882 0.03661 -0.04037 21 2PY 0.00478 0.10439 0.07951 0.10500 -0.01555 22 2PZ 0.02009 0.05758 0.12898 -0.06124 0.05695 23 3S 0.66560 0.03632 0.15279 -1.12790 -0.49937 24 3PX -0.42361 0.01530 -0.38276 0.36547 0.20839 25 3PY -0.19147 -0.11957 -0.49110 0.44230 -0.04741 26 3PZ 0.38766 -0.05158 0.43242 -0.50605 -0.14795 27 4XX 0.00237 -0.02480 0.17810 -0.03267 0.00824 28 4YY 0.01893 0.17846 -0.02457 -0.12608 0.01579 29 4ZZ 0.02418 -0.15705 -0.15869 0.13251 0.04040 30 4XY 0.03993 0.08694 0.00656 0.05169 0.00669 31 4XZ 0.11800 0.10975 0.22731 -0.01493 0.28997 32 4YZ 0.01844 -0.01895 0.20121 0.00352 0.00635 33 4 C 1S 0.01124 0.00160 0.00062 -0.01334 0.01747 34 2S 0.12849 -0.04626 0.03933 0.04273 0.13336 35 2PX 0.01427 -0.02876 -0.06885 -0.03677 -0.04014 36 2PY 0.00447 -0.10437 -0.07977 0.10479 0.01497 37 2PZ -0.01988 0.05752 0.12899 0.06135 0.05685 38 3S -0.66468 0.03814 0.15167 1.12918 -0.50251 39 3PX 0.42249 0.01436 -0.38232 -0.36618 0.20961 40 3PY -0.18964 0.12081 0.49034 0.44224 0.04640 41 3PZ -0.38675 -0.05030 0.43199 0.50713 -0.15069 42 4XX -0.00171 -0.02471 0.17805 0.03262 0.00868 43 4YY -0.01882 0.17848 -0.02442 0.12604 0.01555 44 4ZZ -0.02498 -0.15706 -0.15877 -0.13246 0.04016 45 4XY 0.03987 -0.08710 -0.00672 0.05164 -0.00741 46 4XZ -0.11758 0.10984 0.22742 0.01496 0.28949 47 4YZ 0.01836 0.01918 -0.20102 0.00371 -0.00616 48 5 C 1S 0.02084 0.00894 0.01303 0.01185 -0.00030 49 2S 0.21989 -0.15017 0.42478 -0.02917 -0.08271 50 2PX 0.01567 0.10628 -0.05176 0.04973 0.09414 51 2PY -0.08091 -0.01615 0.17795 -0.05527 0.03098 52 2PZ -0.16312 -0.16017 0.07983 -0.02018 -0.01133 53 3S -1.44317 0.16628 -1.04001 -0.81024 0.31510 54 3PX 0.50939 -0.19366 -0.05043 -0.53068 -0.05401 55 3PY -0.00316 0.12628 -1.23956 -0.64497 0.40491 56 3PZ -0.64796 0.22918 -0.24881 -0.03780 -0.19180 57 4XX -0.03786 0.00110 0.03391 -0.00838 0.15811 58 4YY 0.00275 -0.04593 -0.07292 0.12200 -0.12047 59 4ZZ -0.01904 0.08867 0.02363 -0.11677 0.04388 60 4XY 0.13104 -0.12442 -0.15850 -0.36423 -0.14590 61 4XZ -0.14264 -0.03981 0.01965 -0.33711 0.15178 62 4YZ -0.03597 0.24419 -0.06002 0.09706 -0.01529 63 6 H 1S 0.13448 0.06203 -0.09449 -0.13488 0.14702 64 2S 0.17750 -0.00733 -0.38261 -0.15304 0.13398 65 7 C 1S 0.12517 -0.00040 -0.00851 0.00078 -0.00954 66 2S 1.56344 0.14080 -0.14228 0.27135 -0.08458 67 2PX -0.02239 -0.05750 -0.02218 0.12187 -0.03198 68 2PY 0.06215 -0.22724 0.09245 -0.00447 -0.05451 69 2PZ -0.12553 0.09405 0.00638 -0.05129 0.02294 70 3S -5.60372 -0.22231 0.62039 -0.87269 0.29126 71 3PX 0.03129 0.14679 0.25695 -1.41156 0.03018 72 3PY 0.91648 0.24876 -0.20194 0.29245 0.23030 73 3PZ 0.81656 0.02732 -0.31839 0.05434 0.08161 74 4XX 0.02053 0.10456 -0.10933 0.23028 0.11871 75 4YY -0.02777 -0.30976 -0.03457 0.03641 -0.07188 76 4ZZ 0.05539 0.19215 0.16345 -0.28327 -0.03563 77 4XY 0.00583 0.11460 -0.01434 0.26247 -0.02182 78 4XZ -0.08592 -0.09071 -0.10684 0.01429 0.06898 79 4YZ 0.13290 -0.16778 0.36391 -0.03439 -0.02354 80 8 H 1S 0.43464 0.00247 -0.03721 -0.28159 -0.05678 81 2S 0.33051 0.06376 0.15424 -0.34547 -0.13370 82 9 H 1S 0.40219 -0.04116 -0.08485 0.20813 -0.09605 83 2S 0.24827 -0.03885 -0.04010 0.39238 -0.06905 84 10 C 1S -0.12519 -0.00031 -0.00840 -0.00080 -0.00974 85 2S -1.56382 0.14187 -0.14096 -0.27168 -0.08636 86 2PX 0.02236 -0.05761 -0.02206 -0.12189 -0.03175 87 2PY 0.06189 0.22715 -0.09259 -0.00477 0.05432 88 2PZ 0.12575 0.09410 0.00633 0.05127 0.02303 89 3S 5.60504 -0.22585 0.61496 0.87366 0.29680 90 3PX -0.03080 0.14695 0.25570 1.41175 0.02861 91 3PY 0.91760 -0.24959 0.20142 0.29328 -0.22888 92 3PZ -0.81688 0.02759 -0.31773 -0.05462 0.08098 93 4XX -0.02101 0.10456 -0.10906 -0.23082 0.11872 94 4YY 0.02746 -0.31001 -0.03424 -0.03619 -0.07176 95 4ZZ -0.05454 0.19241 0.16289 0.28355 -0.03573 96 4XY 0.00576 -0.11438 0.01415 0.26261 0.02218 97 4XZ 0.08575 -0.09082 -0.10714 -0.01468 0.06960 98 4YZ 0.13198 0.16733 -0.36436 -0.03519 0.02305 99 11 H 1S -0.43473 0.00283 -0.03718 0.28156 -0.05754 100 2S -0.33024 0.06394 0.15433 0.34567 -0.13466 101 12 H 1S -0.40246 -0.04087 -0.08434 -0.20802 -0.09671 102 2S -0.24815 -0.03873 -0.03932 -0.39228 -0.06878 103 13 H 1S 0.12163 0.05652 0.39246 -0.13902 0.12629 104 2S 0.17774 -0.00018 0.22496 -0.18590 -0.04215 105 14 H 1S -0.12096 0.05690 0.39227 0.13910 0.12534 106 2S -0.17711 0.00038 0.22470 0.18618 -0.04289 107 15 C 1S -0.00001 -0.02973 0.01145 -0.00001 -0.03006 108 2S -0.00038 -0.45818 0.14936 0.00006 -0.28435 109 2PX -0.00019 -0.02926 0.09247 0.00012 -0.07290 110 2PY 0.10018 0.00003 -0.00007 -0.01876 -0.00032 111 2PZ 0.00022 -0.06257 -0.04582 -0.00002 0.02803 112 3S -0.00008 1.87538 0.00916 0.00044 0.93773 113 3PX 0.00022 0.31855 -0.12456 -0.00011 0.72042 114 3PY 0.19501 0.00015 -0.00019 0.01359 -0.00094 115 3PZ -0.00067 -0.47231 0.13236 -0.00008 0.04966 116 4XX 0.00028 0.03871 -0.15273 -0.00008 0.15397 117 4YY -0.00040 0.15480 0.19588 0.00007 -0.39642 118 4ZZ 0.00011 -0.17925 -0.04503 -0.00001 0.27183 119 4XY 0.09819 -0.00003 -0.00011 -0.03600 -0.00003 120 4XZ -0.00049 -0.05059 0.12551 0.00000 -0.20797 121 4YZ 0.00620 0.00015 0.00012 -0.06819 0.00017 122 16 H 1S -0.00012 -0.20676 0.07907 0.00000 -0.03307 123 2S 0.00005 -0.13978 -0.06793 -0.00016 0.20133 124 17 H 1S 0.00015 -0.00296 0.01389 -0.00006 -0.36273 125 2S 0.00029 -0.09460 -0.09024 -0.00003 -0.08655 126 18 O 1S -0.01603 0.02677 0.00080 0.00053 0.00946 127 2S -0.12727 0.43327 0.07345 -0.01528 0.12941 128 2PX 0.01725 -0.01188 0.05332 -0.01829 -0.00243 129 2PY 0.04188 0.02605 0.06279 -0.00824 0.03803 130 2PZ 0.02550 -0.01220 0.00894 -0.00857 0.05827 131 3S 0.74828 -1.41823 -0.10939 -0.04118 -0.41863 132 3PX 0.01939 0.14165 0.02418 -0.00803 -0.09642 133 3PY 0.13163 -0.46445 -0.19573 -0.00568 -0.16402 134 3PZ 0.02697 -0.09705 -0.16005 0.01400 -0.09739 135 4XX 0.00926 0.05152 -0.01727 0.02098 0.00694 136 4YY -0.15998 0.18216 -0.03376 -0.01747 0.08757 137 4ZZ 0.01559 0.03315 0.09929 -0.00394 0.00819 138 4XY -0.02304 0.06680 -0.12536 -0.00442 -0.02667 139 4XZ -0.13677 -0.16394 -0.01437 0.05713 0.08034 140 4YZ 0.05556 0.10434 -0.00222 -0.01784 -0.15748 141 19 O 1S 0.01608 0.02677 0.00076 -0.00052 0.00932 142 2S 0.12805 0.43337 0.07269 0.01563 0.12989 143 2PX -0.01711 -0.01186 0.05323 0.01838 -0.00199 144 2PY 0.04233 -0.02609 -0.06268 -0.00835 -0.03996 145 2PZ -0.02571 -0.01218 0.00889 0.00859 0.05863 146 3S -0.75111 -1.41810 -0.10700 0.04045 -0.41752 147 3PX -0.02080 0.14159 0.02456 0.00806 -0.09767 148 3PY 0.13093 0.46452 0.19523 -0.00529 0.16665 149 3PZ -0.02535 -0.09673 -0.16000 -0.01421 -0.09834 150 4XX -0.00932 0.05158 -0.01734 -0.02091 0.00756 151 4YY 0.16065 0.18228 -0.03407 0.01759 0.08355 152 4ZZ -0.01576 0.03300 0.09916 0.00394 0.01115 153 4XY -0.02379 -0.06681 0.12540 -0.00434 0.02886 154 4XZ 0.13623 -0.16409 -0.01416 -0.05709 0.07863 155 4YZ 0.05586 -0.10429 0.00212 -0.01780 0.15632 156 20 C 1S 0.00437 0.00093 -0.01067 0.00721 0.01819 157 2S -0.02492 -0.01294 -0.11703 0.15403 0.34247 158 2PX -0.00485 0.01366 0.05854 0.03449 -0.09241 159 2PY 0.10183 0.04657 0.07238 -0.00385 0.01982 160 2PZ -0.09584 -0.03137 -0.02688 0.01809 0.19958 161 3S 0.55969 0.02118 -0.05693 -0.62431 -0.43468 162 3PX -0.66949 -0.11297 0.00012 0.02044 0.01894 163 3PY -0.83758 -0.08698 -0.39823 0.30336 -0.01400 164 3PZ 0.98655 0.07724 0.28647 -0.09396 -0.18166 165 4XX -0.00628 0.01895 0.05968 0.02000 -0.08663 166 4YY -0.01836 0.02057 -0.03285 -0.00569 0.11488 167 4ZZ 0.08133 -0.05426 -0.03538 -0.03298 -0.06595 168 4XY 0.10560 0.07357 0.16389 -0.04389 -0.20581 169 4XZ 0.09103 -0.07375 0.11055 0.00138 0.13826 170 4YZ -0.02639 -0.05048 -0.00512 -0.04275 0.26404 171 21 H 1S 0.17682 -0.04780 0.09530 0.00887 0.26245 172 2S 0.60074 0.10145 0.21655 -0.01299 -0.08075 173 22 C 1S -0.00442 0.00093 -0.01067 -0.00721 0.01811 174 2S 0.02468 -0.01282 -0.11741 -0.15400 0.34180 175 2PX 0.00462 0.01371 0.05846 -0.03458 -0.09230 176 2PY 0.10176 -0.04660 -0.07243 -0.00376 -0.02172 177 2PZ 0.09576 -0.03148 -0.02699 -0.01812 0.19971 178 3S -0.55661 0.02144 -0.05443 0.62445 -0.43752 179 3PX 0.66915 -0.11352 -0.00127 -0.02012 0.01728 180 3PY -0.83894 0.08770 0.39952 0.30331 0.00784 181 3PZ -0.98737 0.07824 0.28788 0.09444 -0.18729 182 4XX 0.00593 0.01892 0.05980 -0.01978 -0.08683 183 4YY 0.01872 0.02053 -0.03285 0.00545 0.11478 184 4ZZ -0.08156 -0.05417 -0.03543 0.03318 -0.06589 185 4XY 0.10673 -0.07355 -0.16401 -0.04397 0.20323 186 4XZ -0.09160 -0.07372 0.11054 -0.00103 0.13650 187 4YZ -0.02583 0.05052 0.00511 -0.04266 -0.26323 188 23 H 1S -0.17786 -0.04766 0.09551 -0.00889 0.25932 189 2S -0.60171 0.10210 0.21715 0.01307 -0.08338 136 137 138 139 140 V V V V V Eigenvalues -- 1.88529 1.90843 1.93559 1.95824 1.97649 1 1 C 1S -0.00093 0.00086 -0.00043 -0.02241 0.00850 2 2S 0.06184 -0.07446 -0.00328 -0.45057 -0.14158 3 2PX -0.01997 -0.03823 0.06477 0.04123 -0.10335 4 2PY 0.06494 -0.02078 -0.06634 0.15529 0.12449 5 2PZ -0.04873 -0.01929 0.02249 -0.05134 0.06924 6 3S -0.26908 -0.14467 0.11142 1.31390 -0.14371 7 3PX 0.18341 -0.20329 -0.21430 0.07923 0.23919 8 3PY -0.21717 0.34636 -0.24133 0.16878 -0.17760 9 3PZ -0.03450 0.25679 -0.17248 0.13906 -0.16027 10 4XX -0.03730 -0.09759 0.18797 -0.25730 -0.00303 11 4YY 0.10480 -0.03038 -0.08206 0.40704 0.00131 12 4ZZ -0.08154 0.07808 -0.04201 -0.09335 -0.03772 13 4XY -0.04858 0.01409 0.29690 -0.13400 -0.06879 14 4XZ -0.01226 -0.25152 0.00992 0.11393 -0.09544 15 4YZ 0.07515 -0.04724 0.10380 -0.15421 0.06276 16 2 H 1S -0.00666 -0.01023 0.16457 -0.51559 0.04146 17 2S 0.15178 -0.14789 0.07194 -0.05845 0.06057 18 3 C 1S 0.00138 -0.01174 0.00807 0.00057 0.00030 19 2S -0.06018 -0.33225 -0.05917 0.08553 0.04651 20 2PX 0.03071 0.04522 -0.02109 -0.05793 -0.01272 21 2PY 0.04169 0.10060 0.08203 0.17740 -0.07750 22 2PZ -0.02329 0.00534 0.01669 0.05963 0.00757 23 3S -0.14070 0.61170 -0.13622 -0.17876 -0.20392 24 3PX 0.05730 -0.25400 0.13836 0.34564 -0.05881 25 3PY 0.15330 -0.10540 -0.10843 -0.33924 0.04893 26 3PZ -0.19432 0.21481 -0.02299 -0.46816 0.09406 27 4XX 0.01925 -0.15543 -0.20999 0.10466 0.10972 28 4YY -0.03072 0.21547 0.20249 -0.01481 -0.12333 29 4ZZ -0.00098 -0.14538 0.00756 -0.05822 0.00002 30 4XY 0.03811 -0.03251 0.01358 0.09663 -0.19625 31 4XZ -0.06111 -0.12779 0.14364 -0.11571 -0.04871 32 4YZ -0.01244 0.14879 0.00702 -0.15031 0.20386 33 4 C 1S -0.00120 -0.01177 0.00810 -0.00052 0.00030 34 2S 0.06202 -0.33230 -0.05934 -0.08499 0.04711 35 2PX -0.03116 0.04522 -0.02094 0.05778 -0.01287 36 2PY 0.04204 -0.10016 -0.08236 0.17764 0.07809 37 2PZ 0.02379 0.00532 0.01654 -0.05951 0.00773 38 3S 0.13504 0.61342 -0.13800 0.17700 -0.20567 39 3PX -0.05490 -0.25507 0.13924 -0.34495 -0.05894 40 3PY 0.15312 0.10488 0.10899 -0.33945 -0.05069 41 3PZ 0.19251 0.21615 -0.02401 0.46751 0.09429 42 4XX -0.01896 -0.15574 -0.20975 -0.10442 0.10916 43 4YY 0.03052 0.21578 0.20236 0.01483 -0.12277 44 4ZZ 0.00159 -0.14540 0.00749 0.05810 -0.00004 45 4XY 0.03805 0.03280 -0.01437 0.09657 0.19695 46 4XZ 0.06397 -0.12738 0.14346 0.11657 -0.04795 47 4YZ -0.01222 -0.14865 -0.00693 -0.15019 -0.20423 48 5 C 1S 0.00092 0.00094 -0.00053 0.02235 0.00859 49 2S -0.06261 -0.07338 -0.00493 0.45021 -0.14007 50 2PX 0.02079 -0.03837 0.06493 -0.04116 -0.10349 51 2PY 0.06511 0.02111 0.06619 0.15541 -0.12422 52 2PZ 0.04864 -0.01929 0.02279 0.05144 0.06898 53 3S 0.27286 -0.14804 0.11718 -1.31159 -0.14759 54 3PX -0.18339 -0.20305 -0.21500 -0.07907 0.23999 55 3PY -0.21245 -0.34716 0.24241 0.16935 0.17903 56 3PZ 0.03274 0.25721 -0.17284 -0.13909 -0.15986 57 4XX 0.03886 -0.09771 0.18865 0.25773 -0.00286 58 4YY -0.10603 -0.03126 -0.08162 -0.40721 0.00005 59 4ZZ 0.08199 0.07894 -0.04291 0.09318 -0.03689 60 4XY -0.04962 -0.01391 -0.29705 -0.13372 0.06851 61 4XZ 0.01400 -0.25172 0.00990 -0.11363 -0.09557 62 4YZ 0.07481 0.04752 -0.10445 -0.15476 -0.06238 63 6 H 1S 0.00809 -0.00937 0.16395 0.51564 0.04325 64 2S -0.15018 -0.14798 0.07176 0.05846 0.06104 65 7 C 1S -0.03188 0.03094 0.00553 0.00098 -0.01530 66 2S -0.31338 -0.12532 -0.24107 -0.14906 -0.04509 67 2PX 0.02969 -0.00910 0.06668 0.02867 0.05582 68 2PY 0.00243 0.08259 0.11083 0.10594 -0.05531 69 2PZ 0.01190 0.02283 0.01429 0.08716 0.03119 70 3S 1.12524 -0.29357 0.19047 0.13597 0.32620 71 3PX -0.19116 0.10212 0.10140 -0.51973 -0.16877 72 3PY -0.20999 -0.29270 -0.05754 -0.60633 0.18067 73 3PZ -0.16906 -0.03802 0.05699 -0.36444 -0.12802 74 4XX 0.01150 -0.29080 -0.00246 -0.07564 0.10315 75 4YY 0.02331 0.32152 0.22705 -0.05291 -0.18761 76 4ZZ -0.03309 -0.02348 -0.18631 0.16047 0.08942 77 4XY -0.01995 0.13174 0.24634 0.05135 0.00632 78 4XZ 0.06212 -0.21190 0.09417 -0.16587 0.05258 79 4YZ 0.00766 -0.04090 0.01587 0.30057 -0.02981 80 8 H 1S -0.12399 0.25369 0.17344 -0.12577 -0.08079 81 2S -0.13153 -0.00171 -0.06379 0.03174 -0.07946 82 9 H 1S -0.09113 0.22347 -0.12149 0.12707 -0.08418 83 2S 0.01267 -0.03384 -0.02095 0.28842 0.07788 84 10 C 1S 0.03177 0.03107 0.00552 -0.00096 -0.01523 85 2S 0.31305 -0.12441 -0.24040 0.14912 -0.04509 86 2PX -0.03002 -0.00923 0.06669 -0.02877 0.05568 87 2PY 0.00310 -0.08242 -0.11096 0.10601 0.05559 88 2PZ -0.01174 0.02290 0.01394 -0.08705 0.03151 89 3S -1.12313 -0.29713 0.18838 -0.13658 0.32480 90 3PX 0.19113 0.10227 0.10234 0.52009 -0.16854 91 3PY -0.21246 0.29121 0.05788 -0.60637 -0.18269 92 3PZ 0.17003 -0.03788 0.05873 0.36459 -0.12859 93 4XX -0.00998 -0.29063 -0.00249 0.07550 0.10334 94 4YY -0.02447 0.32135 0.22708 0.05260 -0.18776 95 4ZZ 0.03283 -0.02349 -0.18637 -0.15995 0.08936 96 4XY -0.01930 -0.13229 -0.24575 0.05127 -0.00706 97 4XZ -0.06118 -0.21242 0.09450 0.16627 0.05249 98 4YZ 0.00782 0.04155 -0.01591 0.30046 0.03049 99 11 H 1S 0.12307 0.25404 0.17382 0.12588 -0.08068 100 2S 0.13047 -0.00144 -0.06359 -0.03155 -0.07927 101 12 H 1S 0.09008 0.22393 -0.12177 -0.12730 -0.08402 102 2S -0.01323 -0.03383 -0.02121 -0.28857 0.07763 103 13 H 1S -0.10241 0.10216 0.07341 -0.19685 0.17347 104 2S -0.07123 0.01805 -0.02611 -0.03624 0.02167 105 14 H 1S 0.10335 0.10260 0.07315 0.19717 0.17408 106 2S 0.07070 0.01824 -0.02621 0.03619 0.02141 107 15 C 1S -0.00009 -0.01989 0.01311 0.00003 -0.02275 108 2S -0.00080 -0.21757 0.13180 0.00007 -0.06185 109 2PX -0.00031 -0.01859 -0.04907 -0.00004 0.00808 110 2PY 0.04607 -0.00009 0.00015 0.10167 -0.00107 111 2PZ 0.00017 -0.00154 -0.00205 0.00009 -0.03364 112 3S 0.00243 0.82903 -0.80704 -0.00065 0.47160 113 3PX 0.00275 0.40522 -0.51723 0.00031 -0.37603 114 3PY 0.19164 0.00009 -0.00001 -0.04646 0.00070 115 3PZ 0.00052 -0.04789 -0.11636 0.00043 -0.39625 116 4XX 0.00058 0.08979 0.10206 -0.00020 0.28115 117 4YY -0.00164 -0.16322 -0.01010 0.00008 -0.30416 118 4ZZ 0.00115 0.09538 -0.09598 0.00012 0.02595 119 4XY 0.05583 0.00006 -0.00009 -0.17048 0.00148 120 4XZ -0.00085 -0.10471 0.11033 -0.00011 0.07875 121 4YZ -0.10771 -0.00020 0.00017 0.09277 -0.00169 122 16 H 1S 0.00004 -0.05452 -0.13318 0.00035 -0.38120 123 2S 0.00094 0.06028 -0.06772 0.00020 -0.19217 124 17 H 1S -0.00142 -0.16420 0.21644 -0.00006 0.02313 125 2S -0.00024 -0.10704 0.17348 -0.00013 0.12479 126 18 O 1S -0.01506 0.01042 -0.01793 0.01371 -0.01447 127 2S 0.01807 0.27018 -0.24400 -0.03300 0.28958 128 2PX 0.00861 0.05249 -0.06142 0.03562 0.05716 129 2PY 0.21182 0.03281 -0.02567 -0.07794 0.09352 130 2PZ 0.05581 -0.00189 -0.07261 -0.09248 -0.13570 131 3S 0.17550 -0.76276 0.83270 -0.28092 -0.27815 132 3PX -0.05510 -0.15290 0.20931 -0.15385 0.06899 133 3PY -0.29823 -0.19208 0.27840 0.07127 -0.02877 134 3PZ -0.14192 -0.01389 0.20864 0.18109 0.27610 135 4XX 0.07846 0.05587 -0.05259 0.00789 -0.03661 136 4YY -0.44190 0.11094 -0.10677 0.08137 0.07357 137 4ZZ 0.29956 -0.01649 0.01194 -0.03836 0.05543 138 4XY -0.24548 -0.00665 0.11398 -0.05781 0.15980 139 4XZ -0.17095 0.00785 0.07755 0.04292 0.21510 140 4YZ 0.12581 -0.06791 0.13210 0.02456 0.12359 141 19 O 1S 0.01511 0.01037 -0.01787 -0.01371 -0.01437 142 2S -0.01737 0.26885 -0.24264 0.03247 0.28811 143 2PX -0.00857 0.05231 -0.06131 -0.03559 0.05813 144 2PY 0.21149 -0.03237 0.02556 -0.07794 -0.09223 145 2PZ -0.05523 -0.00195 -0.07252 0.09253 -0.13679 146 3S -0.17775 -0.75851 0.82849 0.28206 -0.27657 147 3PX 0.05397 -0.15165 0.20816 0.15370 0.06815 148 3PY -0.29719 0.19081 -0.27778 0.07125 0.02758 149 3PZ 0.14123 -0.01395 0.20886 -0.18135 0.27753 150 4XX -0.07842 0.05566 -0.05235 -0.00782 -0.03686 151 4YY 0.44214 0.11095 -0.10616 -0.08158 0.07377 152 4ZZ -0.29919 -0.01698 0.01181 0.03829 0.05500 153 4XY -0.24521 0.00642 -0.11435 -0.05742 -0.15859 154 4XZ 0.17158 0.00833 0.07713 -0.04310 0.21442 155 4YZ 0.12765 0.06824 -0.13229 0.02460 -0.12489 156 20 C 1S -0.00830 0.01017 -0.00145 0.01407 -0.00145 157 2S -0.12152 0.02923 0.13373 0.13282 0.21315 158 2PX -0.01920 -0.08739 0.07014 0.06284 -0.12026 159 2PY 0.18585 -0.00121 0.00907 0.04407 0.02210 160 2PZ 0.02206 0.05411 -0.04883 0.02393 0.07453 161 3S -0.22339 0.09711 -0.25212 -0.61410 0.16957 162 3PX -0.07287 0.01402 -0.06526 0.08208 0.17695 163 3PY 0.80586 0.07503 0.03937 -0.01517 0.29318 164 3PZ -0.63196 0.06402 -0.24977 -0.35296 -0.34402 165 4XX 0.00680 0.04175 -0.13764 0.01651 -0.10796 166 4YY -0.04464 0.02437 0.08155 -0.04668 0.10613 167 4ZZ 0.03272 -0.02722 0.00699 -0.00817 -0.01222 168 4XY 0.27290 -0.03966 -0.00593 -0.03133 0.09336 169 4XZ -0.16973 0.17940 -0.14891 -0.05930 0.22187 170 4YZ -0.05522 0.13118 -0.22127 -0.02811 -0.22488 171 21 H 1S -0.36514 0.12172 -0.22671 0.01841 -0.25822 172 2S -0.35158 -0.04456 0.01564 -0.05844 -0.19293 173 22 C 1S 0.00841 0.01012 -0.00136 -0.01407 -0.00144 174 2S 0.12377 0.02769 0.13598 -0.13285 0.21123 175 2PX 0.01843 -0.08768 0.07051 -0.06267 -0.12008 176 2PY 0.18527 0.00151 -0.00918 0.04388 -0.02271 177 2PZ -0.02020 0.05385 -0.04870 -0.02396 0.07389 178 3S 0.22020 0.10497 -0.26086 0.61327 0.17199 179 3PX 0.07267 0.01309 -0.06476 -0.08232 0.17760 180 3PY 0.80622 -0.07190 -0.04074 -0.01463 -0.29280 181 3PZ 0.63106 0.06808 -0.25146 0.35314 -0.34252 182 4XX -0.00809 0.04206 -0.13808 -0.01679 -0.10745 183 4YY 0.04619 0.02463 0.08120 0.04693 0.10516 184 4ZZ -0.03347 -0.02748 0.00748 0.00804 -0.01179 185 4XY 0.27473 0.03969 0.00642 -0.03128 -0.09436 186 4XZ 0.17097 0.17999 -0.14889 0.05898 0.22127 187 4YZ -0.05716 -0.13128 0.22157 -0.02815 0.22499 188 23 H 1S 0.36736 0.12241 -0.22646 -0.01824 -0.25863 189 2S 0.35103 -0.04338 0.01587 0.05887 -0.19244 141 142 143 144 145 V V V V V Eigenvalues -- 1.97828 1.98101 2.00055 2.01935 2.04153 1 1 C 1S 0.02159 0.02660 -0.01452 -0.00218 -0.00018 2 2S 0.23735 0.16661 -0.71217 0.00372 -0.31309 3 2PX -0.03084 0.00145 -0.05457 -0.04533 0.01648 4 2PY -0.04123 0.00753 0.15606 0.01473 0.08950 5 2PZ -0.06271 -0.13297 0.08297 0.04323 -0.02902 6 3S -0.68809 -0.78824 1.45053 -0.11501 0.58193 7 3PX 0.14481 0.12893 0.01411 0.00502 0.12263 8 3PY -0.18051 0.01242 -0.63441 0.17884 -0.64151 9 3PZ 0.21814 0.48578 -0.12832 -0.17785 0.01587 10 4XX -0.01902 -0.16041 0.02165 -0.03471 0.00197 11 4YY -0.19472 -0.07924 -0.15598 0.05904 -0.07018 12 4ZZ 0.19291 0.24199 0.14149 -0.05427 0.11638 13 4XY 0.03928 -0.02409 -0.10298 0.07687 0.00364 14 4XZ -0.01652 -0.02149 -0.03515 -0.07351 0.00909 15 4YZ -0.13748 -0.27099 0.05148 0.06629 0.00938 16 2 H 1S 0.26441 0.12251 0.07247 -0.05699 0.14394 17 2S 0.08746 0.06573 0.06705 -0.07640 0.16262 18 3 C 1S -0.00022 -0.00209 0.01314 -0.00286 0.01245 19 2S 0.16152 0.21491 0.04633 -0.06025 0.08220 20 2PX -0.04458 -0.07398 0.00744 0.02292 -0.00563 21 2PY -0.09852 -0.07821 -0.11673 -0.01902 -0.06552 22 2PZ 0.04537 0.07259 0.05025 0.02873 0.03869 23 3S -0.33814 -0.17388 -0.65541 0.06025 -0.45180 24 3PX -0.01733 -0.05746 0.13761 -0.11133 0.18077 25 3PY 0.36215 0.36609 0.05090 -0.05113 0.10184 26 3PZ -0.00054 0.00092 -0.09331 0.07965 -0.20253 27 4XX -0.05082 -0.02310 0.08302 0.06098 0.03491 28 4YY 0.05625 0.07684 -0.10689 -0.08419 -0.02105 29 4ZZ -0.00913 -0.04700 0.05092 0.04554 0.01084 30 4XY -0.10657 -0.12030 -0.24283 -0.02813 -0.08025 31 4XZ 0.09888 0.08181 0.08607 -0.00272 0.14091 32 4YZ 0.01936 -0.05010 0.32318 0.08065 0.12351 33 4 C 1S 0.00023 0.00209 0.01314 -0.00286 0.01247 34 2S -0.16112 -0.21485 0.04808 -0.06113 0.08281 35 2PX 0.04451 0.07400 0.00685 0.02311 -0.00576 36 2PY -0.09761 -0.07783 0.11720 0.01880 0.06561 37 2PZ -0.04524 -0.07249 0.05081 0.02852 0.03885 38 3S 0.33616 0.17363 -0.65860 0.06317 -0.45431 39 3PX 0.01675 0.05721 0.13805 -0.11216 0.18142 40 3PY 0.36131 0.36557 -0.05347 0.05253 -0.10245 41 3PZ 0.00134 -0.00090 -0.09424 0.08087 -0.20343 42 4XX 0.05199 0.02357 0.08281 0.06094 0.03497 43 4YY -0.05752 -0.07713 -0.10588 -0.08432 -0.02075 44 4ZZ 0.00908 0.04677 0.05013 0.04576 0.01047 45 4XY -0.10443 -0.11966 0.24341 0.02794 0.08038 46 4XZ -0.09944 -0.08193 0.08683 -0.00283 0.14114 47 4YZ 0.01694 -0.05104 -0.32310 -0.08083 -0.12339 48 5 C 1S -0.02151 -0.02657 -0.01438 -0.00222 -0.00017 49 2S -0.24006 -0.16826 -0.71157 0.00379 -0.31337 50 2PX 0.02995 -0.00156 -0.05438 -0.04533 0.01659 51 2PY -0.04269 0.00696 -0.15624 -0.01467 -0.08958 52 2PZ 0.06316 0.13283 0.08217 0.04357 -0.02929 53 3S 0.68928 0.79035 1.44742 -0.11515 0.58252 54 3PX -0.14289 -0.12882 0.01427 0.00438 0.12304 55 3PY -0.17811 0.01355 0.63526 -0.18004 0.64257 56 3PZ -0.21881 -0.48467 -0.12545 -0.17898 0.01681 57 4XX 0.01858 0.15996 0.02113 -0.03443 0.00186 58 4YY 0.19457 0.07919 -0.15637 0.05928 -0.07042 59 4ZZ -0.19266 -0.24151 0.14248 -0.05487 0.11677 60 4XY 0.04055 -0.02323 0.10277 -0.07685 -0.00356 61 4XZ 0.01569 0.02131 -0.03516 -0.07352 0.00913 62 4YZ -0.13736 -0.27045 -0.05030 -0.06681 -0.00908 63 6 H 1S -0.26400 -0.12238 0.07329 -0.05741 0.14426 64 2S -0.08695 -0.06574 0.06751 -0.07682 0.16293 65 7 C 1S 0.01740 0.02166 0.01871 -0.00578 0.00655 66 2S -0.02850 -0.17990 0.10184 -0.02146 -0.13048 67 2PX -0.01986 -0.00657 -0.00909 0.03792 -0.01755 68 2PY -0.03354 -0.02677 -0.06323 0.02086 -0.02119 69 2PZ 0.08129 0.14835 0.05656 -0.00158 0.07380 70 3S -0.33157 -0.10479 -0.61334 0.16365 -0.07790 71 3PX -0.12053 -0.39723 -0.03383 0.06007 -0.12291 72 3PY 0.28607 0.08492 0.01280 -0.01479 0.08620 73 3PZ -0.16374 -0.40444 0.17386 -0.07582 0.00453 74 4XX 0.01566 -0.06837 -0.03351 0.02141 -0.05614 75 4YY -0.04774 -0.07043 -0.00769 -0.03818 0.05086 76 4ZZ 0.03916 0.17064 0.06910 0.01626 0.03131 77 4XY 0.17665 0.22063 0.05148 0.10361 -0.03706 78 4XZ -0.08664 -0.20913 -0.01098 0.03168 -0.00554 79 4YZ -0.08573 0.00718 -0.10399 0.04284 -0.13131 80 8 H 1S 0.00171 -0.01210 0.10610 0.03083 0.01869 81 2S 0.01423 -0.11382 0.02953 0.04765 -0.10331 82 9 H 1S 0.08110 0.17195 0.05698 -0.08949 0.07358 83 2S 0.01758 0.12340 0.03622 0.02531 0.02143 84 10 C 1S -0.01742 -0.02154 0.01879 -0.00581 0.00656 85 2S 0.02851 0.18009 0.10064 -0.02074 -0.13110 86 2PX 0.02007 0.00635 -0.00925 0.03793 -0.01752 87 2PY -0.03287 -0.02658 0.06330 -0.02090 0.02120 88 2PZ -0.08094 -0.14819 0.05740 -0.00205 0.07417 89 3S 0.33181 0.10216 -0.61358 0.16377 -0.07773 90 3PX 0.11927 0.39744 -0.03491 0.06143 -0.12419 91 3PY 0.28487 0.08534 -0.01323 0.01501 -0.08641 92 3PZ 0.16318 0.40473 0.17188 -0.07468 0.00355 93 4XX -0.01574 0.06701 -0.03395 0.02149 -0.05624 94 4YY 0.04672 0.07101 -0.00824 -0.03797 0.05060 95 4ZZ -0.03800 -0.16979 0.07024 0.01588 0.03173 96 4XY 0.17672 0.22056 -0.05251 -0.10306 0.03667 97 4XZ 0.08646 0.20857 -0.01200 0.03203 -0.00575 98 4YZ -0.08487 0.00793 0.10384 -0.04281 0.13134 99 11 H 1S -0.00189 0.01282 0.10621 0.03100 0.01859 100 2S -0.01464 0.11417 0.02932 0.04792 -0.10374 101 12 H 1S -0.08086 -0.17095 0.05757 -0.08983 0.07381 102 2S -0.01705 -0.12351 0.03657 0.02488 0.02183 103 13 H 1S 0.09511 0.06142 0.30252 0.06094 0.13010 104 2S -0.06011 -0.04625 -0.07897 0.02722 -0.10664 105 14 H 1S -0.09325 -0.06082 0.30288 0.06088 0.13021 106 2S 0.06003 0.04597 -0.07951 0.02771 -0.10690 107 15 C 1S -0.00002 0.00005 0.03157 -0.02233 -0.03146 108 2S -0.00023 0.00013 0.08924 0.02850 -0.02684 109 2PX -0.00008 -0.00001 -0.09475 0.04578 0.12530 110 2PY 0.29992 -0.16856 -0.00017 0.00014 0.00011 111 2PZ 0.00020 0.00011 0.03836 -0.15600 -0.01717 112 3S 0.00032 -0.00137 -0.97411 0.81998 0.86549 113 3PX -0.00027 0.00105 -0.03290 -0.54394 0.39746 114 3PY -0.17192 0.13413 0.00005 0.00005 -0.00017 115 3PZ -0.00068 0.00109 0.15090 -0.47387 0.46259 116 4XX 0.00053 -0.00073 -0.04317 0.31202 -0.24921 117 4YY -0.00110 0.00074 0.15815 -0.06823 -0.06612 118 4ZZ 0.00054 -0.00008 -0.12920 -0.19956 0.34029 119 4XY -0.40354 0.30961 0.00021 -0.00020 -0.00019 120 4XZ -0.00027 -0.00011 -0.11032 0.11711 0.35828 121 4YZ 0.42216 -0.28687 -0.00007 0.00017 -0.00009 122 16 H 1S -0.00044 0.00102 0.16958 -0.50493 0.10639 123 2S -0.00018 0.00050 0.13290 -0.24574 0.04505 124 17 H 1S -0.00007 -0.00020 0.21945 0.19808 -0.60081 125 2S 0.00027 -0.00027 0.00904 0.03184 -0.13671 126 18 O 1S 0.00959 -0.01965 -0.00312 0.02234 0.00278 127 2S -0.28385 -0.07874 -0.39955 0.05213 0.17474 128 2PX 0.12386 -0.16462 -0.06297 -0.24731 -0.05495 129 2PY -0.16983 0.14227 -0.06944 0.00239 0.03512 130 2PZ -0.14482 0.08567 0.01807 0.08253 0.12269 131 3S 0.48809 0.49564 0.83422 -0.45926 -0.38027 132 3PX -0.02878 0.37002 0.07064 0.42592 0.07662 133 3PY 0.19663 -0.08131 0.17946 -0.20380 -0.08777 134 3PZ 0.14786 -0.14978 0.01036 -0.01434 -0.29311 135 4XX -0.05568 0.08385 0.01646 -0.09484 0.10433 136 4YY 0.00103 -0.19257 -0.13280 -0.01342 0.09063 137 4ZZ -0.04079 0.03223 -0.04845 0.18391 -0.14732 138 4XY -0.19295 0.03268 -0.06251 0.26838 -0.02645 139 4XZ -0.04333 0.11224 -0.08645 -0.02835 0.01765 140 4YZ 0.15097 -0.08998 0.06431 0.06553 -0.22752 141 19 O 1S -0.00969 0.01967 -0.00313 0.02233 0.00282 142 2S 0.28518 0.07793 -0.40002 0.05193 0.17525 143 2PX -0.12309 0.16484 -0.06292 -0.24739 -0.05506 144 2PY -0.17043 0.14264 0.06938 -0.00229 -0.03533 145 2PZ 0.14387 -0.08525 0.01792 0.08265 0.12264 146 3S -0.48887 -0.49468 0.83534 -0.45829 -0.38253 147 3PX 0.02806 -0.37112 0.07108 0.42607 0.07636 148 3PY 0.19657 -0.08176 -0.17939 0.20314 0.08851 149 3PZ -0.14619 0.14889 0.01023 -0.01441 -0.29264 150 4XX 0.05572 -0.08351 0.01647 -0.09504 0.10464 151 4YY -0.00081 0.19253 -0.13313 -0.01296 0.09051 152 4ZZ 0.04091 -0.03287 -0.04830 0.18359 -0.14714 153 4XY -0.19317 0.03372 0.06312 -0.26894 0.02638 154 4XZ 0.04422 -0.11294 -0.08634 -0.02851 0.01765 155 4YZ 0.15046 -0.08924 -0.06453 -0.06536 0.22771 156 20 C 1S -0.01272 -0.01707 0.00857 0.00490 0.00217 157 2S -0.42821 -0.28665 -0.04309 0.16415 0.30764 158 2PX -0.00568 -0.12692 0.12083 0.04872 0.03453 159 2PY 0.05074 -0.03767 0.09396 -0.20052 -0.19552 160 2PZ -0.08695 0.01752 -0.04834 0.05631 -0.01714 161 3S 1.12416 1.19200 -0.52863 -0.20971 -0.08010 162 3PX 0.04292 0.26021 -0.27802 -0.15573 -0.01790 163 3PY -0.20518 0.00083 -0.39444 0.09671 0.43667 164 3PZ 0.30168 0.17963 0.07163 0.09128 -0.23605 165 4XX 0.08565 0.08382 -0.09506 0.33055 0.02756 166 4YY -0.07930 0.05199 0.18165 -0.35641 -0.29891 167 4ZZ -0.00687 -0.07472 -0.14905 0.05715 0.28441 168 4XY 0.12910 0.00953 -0.07268 -0.12439 0.02140 169 4XZ -0.08680 0.09311 -0.23334 -0.06537 -0.17955 170 4YZ 0.01859 0.02456 0.11118 0.25464 -0.18352 171 21 H 1S -0.09374 -0.07860 0.16562 0.28110 -0.27917 172 2S 0.05181 -0.06873 0.21057 -0.03592 -0.09264 173 22 C 1S 0.01273 0.01705 0.00845 0.00489 0.00221 174 2S 0.42870 0.28534 -0.04488 0.16458 0.30833 175 2PX 0.00493 0.12721 0.12056 0.04870 0.03454 176 2PY 0.05009 -0.03787 -0.09398 0.20074 0.19549 177 2PZ 0.08741 -0.01788 -0.04851 0.05658 -0.01683 178 3S -1.12268 -1.19131 -0.52308 -0.20810 -0.08413 179 3PX -0.04193 -0.26066 -0.27687 -0.15694 -0.01586 180 3PY -0.20613 0.00178 0.39441 -0.09472 -0.43837 181 3PZ -0.30352 -0.17844 0.07134 0.09231 -0.23768 182 4XX -0.08678 -0.08384 -0.09474 0.33025 0.02753 183 4YY 0.08077 -0.05180 0.18175 -0.35591 -0.29925 184 4ZZ 0.00643 0.07454 -0.14945 0.05699 0.28466 185 4XY 0.12842 0.00952 0.07231 0.12475 -0.02103 186 4XZ 0.08831 -0.09367 -0.23370 -0.06493 -0.17948 187 4YZ 0.01968 0.02387 -0.11111 -0.25507 0.18313 188 23 H 1S 0.09258 0.07914 0.16464 0.28172 -0.27927 189 2S -0.05284 0.06932 0.21005 -0.03532 -0.09313 146 147 148 149 150 V V V V V Eigenvalues -- 2.08886 2.12026 2.14078 2.16026 2.23003 1 1 C 1S -0.00630 0.00572 0.00620 0.00599 -0.00033 2 2S -0.02674 0.18635 -0.02923 -0.13001 0.16887 3 2PX -0.11319 -0.10403 0.02678 0.00504 0.01182 4 2PY -0.01558 0.04338 0.03301 0.07829 -0.03844 5 2PZ 0.21736 0.01081 -0.02865 -0.00450 0.02014 6 3S -0.13540 -0.69622 -0.20227 -0.00881 -0.26186 7 3PX -0.16402 0.42129 -0.44329 -0.05134 -0.04368 8 3PY 0.18578 0.14857 0.35550 -0.25389 0.29837 9 3PZ -0.09364 0.06983 -0.07496 -0.06434 -0.18454 10 4XX 0.19710 -0.22885 -0.08163 0.02964 -0.14354 11 4YY -0.02399 0.09706 0.17605 0.06558 0.14389 12 4ZZ -0.20301 0.06148 -0.12663 -0.07152 -0.00872 13 4XY 0.04165 -0.27327 0.16189 0.11514 0.06950 14 4XZ -0.10200 -0.19431 -0.08350 -0.06160 0.02302 15 4YZ 0.09042 0.06852 0.09312 0.05972 0.00258 16 2 H 1S 0.01143 -0.04437 -0.16780 0.02341 -0.12647 17 2S -0.10652 0.06190 -0.14964 0.08977 -0.03814 18 3 C 1S -0.02422 -0.00767 -0.00691 0.00308 0.00494 19 2S -0.50772 -0.37227 0.10833 0.03811 -0.03636 20 2PX 0.05224 0.14153 -0.00771 -0.00358 -0.00805 21 2PY 0.16454 0.05276 -0.06220 -0.02743 0.07302 22 2PZ -0.06287 -0.11549 0.02149 0.00767 0.03310 23 3S 0.61538 0.94847 0.34731 -0.08780 0.28866 24 3PX -0.36186 -0.37303 -0.04448 0.05109 0.09205 25 3PY -0.22754 -0.32683 0.19245 0.08890 -0.22249 26 3PZ 0.37017 0.32231 0.14467 0.00182 0.13509 27 4XX -0.07819 -0.04191 -0.05210 -0.01327 -0.09901 28 4YY 0.24055 -0.11395 -0.18230 -0.03662 -0.03318 29 4ZZ -0.22857 0.11361 0.25464 0.06662 0.18334 30 4XY -0.17213 -0.08365 0.04898 -0.05168 -0.09613 31 4XZ -0.21407 -0.18819 -0.15488 -0.01363 0.06045 32 4YZ 0.07722 -0.08055 0.00140 0.06111 -0.18870 33 4 C 1S -0.02418 0.00764 -0.00694 0.00309 -0.00495 34 2S -0.50713 0.37188 0.10835 0.03799 0.03629 35 2PX 0.05219 -0.14153 -0.00810 -0.00345 0.00802 36 2PY -0.16456 0.05248 0.06221 0.02740 0.07316 37 2PZ -0.06290 0.11544 0.02171 0.00759 -0.03313 38 3S 0.61145 -0.94730 0.35194 -0.08927 -0.28795 39 3PX -0.36044 0.37241 -0.04558 0.05170 -0.09239 40 3PY 0.22595 -0.32641 -0.19138 -0.08923 -0.22268 41 3PZ 0.36881 -0.32225 0.14666 0.00109 -0.13518 42 4XX -0.07837 0.04220 -0.05236 -0.01352 0.09956 43 4YY 0.24071 0.11415 -0.18209 -0.03662 0.03306 44 4ZZ -0.22855 -0.11418 0.25490 0.06679 -0.18373 45 4XY 0.17186 -0.08377 -0.04909 0.05183 -0.09603 46 4XZ -0.21383 0.18784 -0.15457 -0.01372 -0.06073 47 4YZ -0.07708 -0.08017 -0.00188 -0.06108 -0.18830 48 5 C 1S -0.00635 -0.00560 0.00629 0.00597 0.00036 49 2S -0.02766 -0.18518 -0.02791 -0.13044 -0.16841 50 2PX -0.11295 0.10382 0.02679 0.00506 -0.01183 51 2PY 0.01530 0.04341 -0.03271 -0.07841 -0.03845 52 2PZ 0.21724 -0.01085 -0.02864 -0.00462 -0.02013 53 3S -0.13219 0.69184 -0.20728 -0.00698 0.26060 54 3PX -0.16415 -0.41986 -0.44457 -0.05075 0.04374 55 3PY -0.18404 0.14791 -0.35888 0.25520 0.29788 56 3PZ -0.09392 -0.06918 -0.07568 -0.06392 0.18497 57 4XX 0.19744 0.22905 -0.08135 0.02944 0.14380 58 4YY -0.02398 -0.09748 0.17634 0.06555 -0.14398 59 4ZZ -0.20322 -0.06120 -0.12716 -0.07133 0.00842 60 4XY -0.04170 -0.27290 -0.16281 -0.11479 0.06985 61 4XZ -0.10182 0.19399 -0.08329 -0.06183 -0.02312 62 4YZ -0.09038 0.06883 -0.09285 -0.05960 0.00272 63 6 H 1S 0.01156 0.04487 -0.16809 0.02354 0.12650 64 2S -0.10625 -0.06167 -0.15040 0.09009 0.03819 65 7 C 1S -0.00783 0.01015 -0.01554 -0.01199 -0.00441 66 2S 0.42814 0.26033 0.19533 -0.04777 -0.11213 67 2PX 0.01452 0.00899 0.02610 0.02389 0.03449 68 2PY -0.12053 -0.03408 -0.08263 -0.03278 0.02765 69 2PZ -0.09802 -0.05365 -0.09481 0.00044 0.00935 70 3S -0.16589 -0.44242 0.12495 0.24132 0.51145 71 3PX -0.06205 -0.09213 0.57211 0.00627 -0.04601 72 3PY 0.21714 0.15907 0.09793 0.14975 -0.11231 73 3PZ 0.33236 -0.00046 0.17794 0.01119 -0.03803 74 4XX 0.41135 -0.14041 -0.15296 0.01607 0.12091 75 4YY -0.21656 0.07243 -0.17037 -0.06508 -0.01462 76 4ZZ -0.24197 0.02995 0.24573 0.02929 -0.07151 77 4XY -0.00389 -0.13861 0.42621 0.10136 0.10154 78 4XZ -0.03497 0.05541 0.17165 0.01733 0.12117 79 4YZ 0.15251 -0.13881 0.07699 -0.04728 0.00661 80 8 H 1S -0.21123 0.04497 0.40579 0.05327 -0.05583 81 2S -0.06039 0.05248 -0.02622 -0.15327 -0.00811 82 9 H 1S -0.10261 0.12198 -0.36358 -0.08083 -0.12633 83 2S -0.02382 -0.01769 -0.17077 -0.01627 0.05181 84 10 C 1S -0.00786 -0.01014 -0.01560 -0.01193 0.00442 85 2S 0.42758 -0.26108 0.19474 -0.04736 0.11236 86 2PX 0.01447 -0.00897 0.02612 0.02387 -0.03447 87 2PY 0.12064 -0.03440 0.08255 0.03286 0.02766 88 2PZ -0.09777 0.05368 -0.09496 0.00056 -0.00947 89 3S -0.16546 0.44366 0.12913 0.23883 -0.51148 90 3PX -0.06161 0.09125 0.57280 0.00585 0.04644 91 3PY -0.21708 0.15931 -0.09703 -0.15049 -0.11236 92 3PZ 0.33244 -0.00049 0.17783 0.01148 0.03811 93 4XX 0.41134 0.14012 -0.15245 0.01593 -0.12113 94 4YY -0.21638 -0.07186 -0.17054 -0.06514 0.01470 95 4ZZ -0.24211 -0.03014 0.24548 0.02945 0.07161 96 4XY 0.00430 -0.13795 -0.42705 -0.10140 0.10128 97 4XZ -0.03450 -0.05581 0.17085 0.01726 -0.12103 98 4YZ -0.15238 -0.13869 -0.07767 0.04750 0.00647 99 11 H 1S -0.21111 -0.04538 0.40553 0.05349 0.05617 100 2S -0.06033 -0.05250 -0.02635 -0.15338 0.00823 101 12 H 1S -0.10280 -0.12130 -0.36404 -0.08054 0.12610 102 2S -0.02399 0.01789 -0.17095 -0.01623 -0.05199 103 13 H 1S 0.09194 -0.09765 -0.14140 0.02363 -0.04716 104 2S 0.12233 0.14756 0.03565 -0.01542 0.05377 105 14 H 1S 0.09182 0.09752 -0.14118 0.02344 0.04692 106 2S 0.12181 -0.14739 0.03621 -0.01559 -0.05370 107 15 C 1S 0.00183 -0.00001 0.00350 -0.02379 0.00002 108 2S -0.06291 0.00008 -0.11975 -0.54500 0.00023 109 2PX -0.01967 0.00010 -0.08077 -0.08790 0.00002 110 2PY 0.00004 0.09729 0.00002 -0.00004 0.02680 111 2PZ 0.00601 0.00002 0.03124 0.05956 0.00000 112 3S 0.19781 -0.00019 0.19569 0.89068 -0.00038 113 3PX 0.36895 -0.00084 0.56903 0.79261 -0.00044 114 3PY -0.00008 -0.07221 -0.00019 0.00026 0.03449 115 3PZ 0.29251 -0.00087 0.40614 -0.46934 0.00017 116 4XX -0.07063 -0.00002 -0.01311 -0.36947 -0.00011 117 4YY 0.05372 0.00005 -0.04607 0.32829 -0.00032 118 4ZZ 0.04953 -0.00008 0.10233 0.04528 0.00044 119 4XY 0.00001 -0.05166 -0.00012 0.00033 0.49483 120 4XZ 0.07205 -0.00028 0.17833 -0.59132 0.00056 121 4YZ 0.00001 0.11384 0.00004 0.00010 0.43080 122 16 H 1S 0.11021 -0.00015 0.08832 0.37319 -0.00012 123 2S 0.14949 -0.00045 0.26591 0.05097 -0.00009 124 17 H 1S -0.18733 0.00048 -0.31820 0.05192 -0.00013 125 2S -0.11878 0.00027 -0.06778 0.04154 0.00009 126 18 O 1S 0.00836 0.00358 0.00125 0.01024 -0.00640 127 2S 0.02664 -0.40709 0.09686 -0.16462 -0.09689 128 2PX -0.02099 -0.12336 0.01865 0.10021 -0.04281 129 2PY 0.00415 -0.11676 0.03714 -0.13013 -0.01709 130 2PZ 0.04371 0.05922 0.05904 -0.07386 -0.06374 131 3S -0.25820 0.82551 -0.30473 0.11224 0.36392 132 3PX -0.03672 0.33798 -0.15672 0.05175 0.24579 133 3PY -0.11318 0.20468 -0.14591 0.09998 0.13439 134 3PZ -0.12555 -0.09377 -0.17318 -0.12467 0.17445 135 4XX 0.13459 -0.00380 0.09069 -0.21700 -0.11244 136 4YY 0.02498 -0.08766 0.06100 0.01718 -0.00473 137 4ZZ -0.12144 -0.04370 -0.11900 0.19827 0.08604 138 4XY -0.09779 -0.02177 -0.15988 -0.00476 0.29772 139 4XZ -0.04800 -0.06937 -0.03892 -0.05657 0.05801 140 4YZ -0.09310 0.01366 -0.10193 0.01168 0.24744 141 19 O 1S 0.00838 -0.00358 0.00121 0.01025 0.00640 142 2S 0.02709 0.40718 0.09707 -0.16466 0.09728 143 2PX -0.02087 0.12347 0.01885 0.10019 0.04277 144 2PY -0.00415 -0.11656 -0.03732 0.13029 -0.01727 145 2PZ 0.04372 -0.05954 0.05889 -0.07375 0.06381 146 3S -0.25977 -0.82569 -0.30403 0.11195 -0.36473 147 3PX -0.03736 -0.33805 -0.15677 0.05176 -0.24615 148 3PY 0.11342 0.20410 0.14586 -0.09989 0.13467 149 3PZ -0.12540 0.09454 -0.17306 -0.12464 -0.17434 150 4XX 0.13454 0.00306 0.09066 -0.21684 0.11184 151 4YY 0.02514 0.08769 0.06096 0.01718 0.00468 152 4ZZ -0.12135 0.04442 -0.11893 0.19809 -0.08533 153 4XY 0.09771 -0.02229 0.15984 0.00489 0.29765 154 4XZ -0.04805 0.06938 -0.03848 -0.05664 -0.05801 155 4YZ 0.09325 0.01349 0.10214 -0.01181 0.24756 156 20 C 1S 0.00260 -0.00054 -0.00362 0.02930 -0.00932 157 2S 0.02938 -0.33164 -0.22608 0.49984 -0.01320 158 2PX 0.07166 -0.14991 -0.01867 -0.01350 -0.02870 159 2PY 0.00549 0.00746 0.11530 -0.20762 -0.06988 160 2PZ -0.04597 -0.02235 -0.03349 0.07227 0.00151 161 3S -0.18105 1.23235 0.06900 -0.52672 0.67637 162 3PX -0.23744 0.15725 -0.08205 0.35561 -0.19411 163 3PY -0.15478 -0.12790 -0.30541 0.47256 -0.42323 164 3PZ 0.20211 0.63319 0.20045 -0.41032 0.27009 165 4XX 0.01394 0.06121 -0.04965 -0.15245 -0.09894 166 4YY -0.04343 -0.01568 0.10281 -0.22311 0.06323 167 4ZZ 0.02226 0.09805 -0.03565 0.42245 0.03421 168 4XY -0.05161 0.05835 -0.05417 0.03092 0.19527 169 4XZ -0.02473 0.41822 -0.01149 0.16794 -0.07782 170 4YZ 0.04543 0.00708 0.01940 -0.00856 0.34144 171 21 H 1S 0.09732 0.04033 0.07767 -0.13503 0.14485 172 2S 0.15456 0.04253 0.09051 -0.18533 0.08842 173 22 C 1S 0.00263 0.00048 -0.00369 0.02933 0.00927 174 2S 0.03029 0.33157 -0.22657 0.49967 0.01213 175 2PX 0.07180 0.14978 -0.01845 -0.01350 0.02871 176 2PY -0.00544 0.00794 -0.11519 0.20755 -0.07022 177 2PZ -0.04586 0.02245 -0.03363 0.07241 -0.00164 178 3S -0.18447 -1.23012 0.07254 -0.52719 -0.67499 179 3PX -0.23751 -0.15624 -0.08304 0.35637 0.19384 180 3PY 0.15386 -0.12928 0.30715 -0.47249 -0.42254 181 3PZ 0.20081 -0.63323 0.20151 -0.41020 -0.26936 182 4XX 0.01368 -0.06094 -0.04959 -0.15236 0.09878 183 4YY -0.04336 0.01496 0.10287 -0.22314 -0.06339 184 4ZZ 0.02227 -0.09755 -0.03592 0.42252 -0.03384 185 4XY 0.05170 0.05823 0.05414 -0.03076 0.19502 186 4XZ -0.02487 -0.41763 -0.01207 0.16829 0.07776 187 4YZ -0.04539 0.00701 -0.01940 0.00835 0.34097 188 23 H 1S 0.09731 -0.04078 0.07777 -0.13482 -0.14455 189 2S 0.15439 -0.04316 0.09089 -0.18537 -0.08827 151 152 153 154 155 V V V V V Eigenvalues -- 2.25489 2.26209 2.27979 2.29194 2.30953 1 1 C 1S 0.00582 -0.02998 -0.00757 0.00581 -0.01773 2 2S 0.16244 -0.63250 -0.02542 0.15020 -0.21012 3 2PX -0.02980 0.06847 -0.00068 -0.06038 0.14246 4 2PY -0.01511 0.11295 -0.00635 0.00778 -0.01627 5 2PZ 0.04442 -0.04511 -0.00855 0.01434 -0.14948 6 3S -0.45567 2.75203 0.11784 -1.10800 1.60824 7 3PX 0.18916 0.53913 -0.00418 0.18778 -0.05154 8 3PY -0.14261 -1.82995 -0.18238 0.50880 -0.87122 9 3PZ 0.23657 0.43129 -0.01549 0.01492 0.25058 10 4XX 0.18976 0.06350 -0.12255 0.13205 -0.09906 11 4YY -0.33364 -0.21448 -0.07685 -0.03808 0.09348 12 4ZZ 0.11822 0.24706 0.19546 -0.14426 0.09117 13 4XY -0.27402 -0.29627 -0.03588 -0.05688 0.13889 14 4XZ 0.10618 0.20896 0.09804 -0.04884 0.20369 15 4YZ -0.11878 -0.15010 0.08380 -0.22401 -0.11882 16 2 H 1S 0.24378 0.21831 0.06756 -0.00581 -0.01313 17 2S 0.09771 0.41364 0.06057 -0.08683 0.18042 18 3 C 1S -0.00547 0.02234 0.00029 -0.01262 0.02765 19 2S -0.29812 0.28695 -0.03795 -0.17072 0.54199 20 2PX 0.06231 0.02142 0.01869 -0.03315 -0.11252 21 2PY 0.06900 0.02437 0.03783 -0.04633 0.05223 22 2PZ -0.07967 0.02779 0.01440 -0.04473 0.11679 23 3S 0.34192 -3.01647 -0.05564 1.29179 -2.44924 24 3PX -0.23831 0.87717 0.07444 -0.80769 1.07102 25 3PY -0.04166 1.00986 -0.00894 -0.62461 0.85853 26 3PZ 0.04566 -1.37501 -0.03953 0.43976 -0.91732 27 4XX 0.13960 0.20877 -0.13664 0.32700 -0.16503 28 4YY 0.15683 -0.06567 0.10480 0.06477 0.03835 29 4ZZ -0.28825 -0.20542 0.01073 -0.34027 0.13015 30 4XY -0.02772 -0.01970 0.03189 0.34233 -0.02154 31 4XZ -0.10445 0.01968 0.02583 -0.00211 0.17916 32 4YZ -0.08086 -0.06040 0.05631 0.30697 -0.22816 33 4 C 1S -0.00519 -0.02238 0.00024 0.01260 -0.02784 34 2S -0.29427 -0.29095 -0.03868 0.16989 -0.54485 35 2PX 0.06248 -0.02053 0.01862 0.03339 0.11305 36 2PY -0.06920 0.02332 -0.03742 -0.04689 0.05041 37 2PZ -0.07930 -0.02876 0.01407 0.04481 -0.11628 38 3S 0.30495 3.01937 -0.05159 -1.29140 2.45494 39 3PX -0.22714 -0.87967 0.07020 0.80804 -1.07260 40 3PY 0.02964 1.00967 0.01137 -0.62377 0.85875 41 3PZ 0.02892 1.37606 -0.03822 -0.44010 0.92073 42 4XX 0.14185 -0.20801 -0.13401 -0.32853 0.15977 43 4YY 0.15619 0.06827 0.10518 -0.06366 -0.03504 44 4ZZ -0.29053 0.20213 0.00789 0.34048 -0.12887 45 4XY 0.02799 -0.01944 -0.03369 0.34199 -0.02193 46 4XZ -0.10413 -0.02034 0.02593 0.00230 -0.18043 47 4YZ 0.08207 -0.05991 -0.05798 0.30610 -0.23008 48 5 C 1S 0.00541 0.02998 -0.00758 -0.00584 0.01782 49 2S 0.15456 0.63388 -0.02544 -0.15007 0.21121 50 2PX -0.02885 -0.06894 -0.00097 0.06022 -0.14307 51 2PY 0.01374 0.11319 0.00619 0.00789 -0.01603 52 2PZ 0.04380 0.04577 -0.00830 -0.01430 0.14980 53 3S -0.42073 -2.75513 0.11463 1.10781 -1.61327 54 3PX 0.19523 -0.53561 -0.00241 -0.18795 0.05049 55 3PY 0.16455 -1.82721 0.18172 0.50996 -0.87409 56 3PZ 0.24221 -0.42978 -0.01448 -0.01455 -0.25151 57 4XX 0.18997 -0.06158 -0.12133 -0.13323 0.09449 58 4YY -0.33562 0.21022 -0.07758 0.03775 -0.09349 59 4ZZ 0.12117 -0.24493 0.19474 0.14575 -0.08674 60 4XY 0.27751 -0.29269 0.03663 -0.05666 0.13910 61 4XZ 0.10858 -0.20753 0.09802 0.04987 -0.20123 62 4YZ 0.12058 -0.14875 -0.08243 -0.22488 -0.12249 63 6 H 1S 0.24581 -0.21513 0.06801 0.00645 0.01363 64 2S 0.10272 -0.41247 0.06050 0.08729 -0.18167 65 7 C 1S 0.00876 0.04526 -0.00306 -0.00479 -0.00361 66 2S 0.01517 0.23806 -0.13626 -0.32481 -0.38877 67 2PX 0.04415 -0.02977 0.02808 0.03943 0.02862 68 2PY -0.02308 0.00223 -0.01292 0.05404 0.02470 69 2PZ 0.00871 0.12409 0.05857 0.04414 0.13817 70 3S -0.06423 -2.46578 0.15298 0.95151 0.09677 71 3PX 0.00002 -0.42858 -0.12753 -0.40351 -0.46850 72 3PY 0.02853 0.59324 0.02614 -0.00673 -0.10942 73 3PZ 0.13342 0.41425 -0.03884 -0.34837 0.10719 74 4XX -0.18214 -0.12565 -0.03255 0.22126 0.14663 75 4YY 0.02537 -0.09670 -0.04680 -0.13096 -0.09833 76 4ZZ 0.18351 0.22825 0.11088 -0.00492 0.02736 77 4XY 0.12832 -0.41820 -0.00487 0.10463 -0.03650 78 4XZ 0.45619 0.18803 0.21508 -0.01786 0.21856 79 4YZ 0.10171 -0.11168 0.04530 -0.03115 -0.12371 80 8 H 1S 0.26090 0.06829 0.06059 -0.20422 -0.07203 81 2S -0.12426 -0.01851 -0.17015 -0.13622 -0.21260 82 9 H 1S -0.26895 0.18953 -0.11796 -0.03219 -0.08345 83 2S 0.02645 0.06613 0.08243 0.08567 0.11691 84 10 C 1S 0.00929 -0.04512 -0.00304 0.00478 0.00353 85 2S 0.01737 -0.23799 -0.13779 0.32430 0.39082 86 2PX 0.04390 0.03017 0.02831 -0.03922 -0.02851 87 2PY 0.02297 0.00271 0.01256 0.05423 0.02559 88 2PZ 0.01040 -0.12368 0.05897 -0.04379 -0.13831 89 3S -0.09271 2.46424 0.15535 -0.95098 -0.09719 90 3PX -0.00622 0.42792 -0.13083 0.40237 0.46753 91 3PY -0.03497 0.59325 -0.02678 -0.00713 -0.10943 92 3PZ 0.13866 -0.41203 -0.04032 0.34832 -0.10795 93 4XX -0.18344 0.12434 -0.03153 -0.22162 -0.14633 94 4YY 0.02421 0.09686 -0.04765 0.13061 0.09617 95 4ZZ 0.18617 -0.22666 0.11118 0.00579 -0.02611 96 4XY -0.12386 -0.41882 0.00465 0.10475 -0.03480 97 4XZ 0.45837 -0.18269 0.21525 0.01963 -0.21752 98 4YZ -0.10042 -0.11287 -0.04551 -0.03144 -0.12465 99 11 H 1S 0.26143 -0.06586 0.05943 0.20459 0.07104 100 2S -0.12488 0.01713 -0.17118 0.13517 0.21300 101 12 H 1S -0.26683 -0.19239 -0.11801 0.03130 0.08316 102 2S 0.02749 -0.06561 0.08317 -0.08497 -0.11576 103 13 H 1S -0.03516 -0.08578 0.01455 0.16566 -0.11657 104 2S 0.05708 -0.44679 -0.03356 0.25773 -0.33517 105 14 H 1S -0.03624 0.08576 0.01573 -0.16547 0.11653 106 2S 0.05175 0.44734 -0.03247 -0.25788 0.33571 107 15 C 1S 0.00309 0.00000 -0.01733 -0.00004 0.00001 108 2S 0.02665 0.00004 -0.22517 -0.00037 0.00107 109 2PX -0.01467 -0.00003 0.00262 0.00007 0.00028 110 2PY 0.00013 -0.02985 0.00001 0.02848 -0.00318 111 2PZ 0.00716 0.00001 -0.00543 -0.00005 -0.00018 112 3S -0.14888 -0.00033 0.59227 0.00130 -0.00123 113 3PX -0.09983 -0.00052 0.38671 0.00070 -0.00138 114 3PY -0.00001 0.00445 0.00029 -0.05826 -0.00048 115 3PZ -0.03643 -0.00052 -0.23900 -0.00058 0.00006 116 4XX -0.05883 -0.00045 0.22136 0.00059 -0.00090 117 4YY -0.02503 -0.00010 0.17268 0.00034 -0.00038 118 4ZZ 0.08655 0.00054 -0.39397 -0.00096 0.00111 119 4XY -0.00091 0.12287 0.00006 0.12000 -0.17983 120 4XZ 0.07867 0.00021 -0.33318 -0.00070 0.00040 121 4YZ -0.00094 0.11198 -0.00011 0.20545 -0.11473 122 16 H 1S -0.00459 0.00004 -0.01892 -0.00013 0.00018 123 2S -0.02730 -0.00028 0.07710 0.00012 -0.00058 124 17 H 1S -0.04284 -0.00014 0.21644 0.00061 -0.00048 125 2S 0.10818 0.00059 -0.07879 -0.00019 0.00044 126 18 O 1S 0.00067 -0.00381 0.01175 0.01389 0.02468 127 2S 0.02109 0.11112 -0.11415 -0.16156 0.08583 128 2PX -0.01413 0.03720 -0.00200 -0.11128 -0.07203 129 2PY 0.00731 0.03278 -0.05161 -0.05852 -0.06702 130 2PZ -0.00952 -0.02420 -0.05049 0.03595 0.09268 131 3S -0.11101 -0.14848 0.07873 -0.08798 -1.26734 132 3PX -0.04678 -0.03948 0.20871 0.15730 -0.32695 133 3PY 0.01743 -0.08045 -0.02007 -0.01640 -0.15850 134 3PZ 0.04878 0.03928 0.01848 0.01358 -0.02151 135 4XX -0.15591 -0.05883 0.44452 0.03116 0.07495 136 4YY 0.03044 0.00530 -0.04887 -0.04253 0.07279 137 4ZZ 0.13762 0.06544 -0.35869 0.02461 -0.06270 138 4XY 0.02930 0.06702 -0.10022 0.11017 -0.03924 139 4XZ -0.03557 0.02330 0.14015 -0.11828 -0.32520 140 4YZ -0.01324 0.07509 -0.01369 0.13109 -0.08671 141 19 O 1S 0.00067 0.00385 0.01184 -0.01383 -0.02466 142 2S 0.02221 -0.11105 -0.11472 0.16114 -0.08469 143 2PX -0.01396 -0.03745 -0.00262 0.11122 0.07189 144 2PY -0.00751 0.03275 0.05197 -0.05826 -0.06720 145 2PZ -0.00967 0.02400 -0.05019 -0.03623 -0.09258 146 3S -0.11421 0.14719 0.07685 0.08795 1.26474 147 3PX -0.04735 0.03943 0.20916 -0.15623 0.32623 148 3PY -0.01646 -0.08058 0.02048 -0.01614 -0.15783 149 3PZ 0.04934 -0.03859 0.01855 -0.01335 0.02204 150 4XX -0.15667 0.05739 0.44493 -0.02888 -0.07685 151 4YY 0.03054 -0.00513 -0.04896 0.04214 -0.07280 152 4ZZ 0.13855 -0.06392 -0.35885 -0.02627 0.06488 153 4XY -0.03032 0.06657 0.09974 0.11056 -0.04054 154 4XZ -0.03586 -0.02345 0.13962 0.11919 0.32492 155 4YZ 0.01209 0.07508 0.01348 0.13119 -0.08737 156 20 C 1S -0.00925 0.00582 0.01443 0.00438 0.03585 157 2S -0.06396 0.06674 0.41141 0.33378 0.81729 158 2PX 0.03257 0.02057 -0.01612 -0.05090 -0.11574 159 2PY -0.01048 -0.02217 -0.15951 0.00205 0.05854 160 2PZ -0.00216 -0.04092 0.03503 0.10893 0.22822 161 3S 0.25398 -0.57865 -0.42334 -0.88622 -3.33485 162 3PX -0.02463 -0.12373 0.07966 0.32878 0.96714 163 3PY 0.10271 0.24393 0.23172 0.65664 1.54141 164 3PZ 0.16788 -0.03232 -0.40055 -0.37896 -1.83781 165 4XX -0.08612 -0.02599 0.33050 -0.17115 -0.15037 166 4YY -0.02621 0.01420 -0.20857 0.01875 -0.02494 167 4ZZ 0.10210 -0.01255 -0.15036 0.10813 0.07854 168 4XY 0.03418 0.03366 -0.04773 0.01932 -0.00114 169 4XZ 0.00445 -0.14638 0.16136 0.20612 0.20365 170 4YZ 0.08922 0.07251 -0.14646 0.02071 -0.06532 171 21 H 1S 0.00901 0.01756 -0.00094 -0.06397 -0.22725 172 2S 0.01788 0.05218 -0.15279 -0.23176 -0.60812 173 22 C 1S -0.00910 -0.00588 0.01449 -0.00435 -0.03593 174 2S -0.06205 -0.06663 0.41385 -0.33161 -0.81827 175 2PX 0.03249 -0.02022 -0.01634 0.05083 0.11574 176 2PY 0.01072 -0.02179 0.15942 0.00290 0.05822 177 2PZ -0.00227 0.04093 0.03582 -0.10873 -0.22811 178 3S 0.24261 0.58055 -0.43162 0.88449 3.33683 179 3PX -0.02470 0.12337 0.08235 -0.32860 -0.96840 180 3PY -0.10770 0.24205 -0.23663 0.65522 1.54068 181 3PZ 0.16476 0.03374 -0.40371 0.37774 1.84074 182 4XX -0.08667 0.02525 0.32940 0.17286 0.14883 183 4YY -0.02585 -0.01483 -0.20874 -0.02000 0.02546 184 4ZZ 0.10204 0.01376 -0.14944 -0.10886 -0.07754 185 4XY -0.03481 0.03313 0.04771 0.01977 -0.00090 186 4XZ 0.00334 0.14638 0.16248 -0.20538 -0.20475 187 4YZ -0.09042 0.07156 0.14670 0.02157 -0.06576 188 23 H 1S 0.00908 -0.01752 -0.00151 0.06386 0.22705 189 2S 0.01746 -0.05214 -0.15429 0.23123 0.60894 156 157 158 159 160 V V V V V Eigenvalues -- 2.31852 2.37118 2.40149 2.43436 2.44805 1 1 C 1S -0.01297 0.00985 -0.01344 0.05990 -0.02190 2 2S -0.11845 0.49828 0.39313 1.20487 -0.07201 3 2PX 0.04434 -0.06010 -0.08586 0.02540 -0.00565 4 2PY 0.03136 -0.14154 -0.11426 -0.20204 -0.02942 5 2PZ -0.01881 0.05717 0.20359 -0.13389 0.04856 6 3S 0.58131 -0.59780 -0.55085 -3.65415 0.74708 7 3PX 0.12504 0.09663 0.11150 0.00912 0.10975 8 3PY -0.33931 0.76989 0.42764 1.91566 -0.19420 9 3PZ 0.10767 0.00654 0.15150 -0.47519 0.09114 10 4XX 0.39054 -0.17614 0.12063 -0.05012 -0.24899 11 4YY -0.00043 0.20309 -0.14018 -0.05847 0.20961 12 4ZZ -0.38154 -0.08524 -0.12838 -0.08244 0.04087 13 4XY -0.03314 0.06832 -0.11097 -0.02313 -0.08495 14 4XZ -0.19007 -0.00715 -0.08910 0.23957 -0.05659 15 4YZ -0.32004 -0.21482 -0.07651 0.14132 -0.09812 16 2 H 1S -0.02972 -0.21464 0.02800 -0.01567 -0.15384 17 2S 0.11643 -0.17128 -0.11857 -0.36994 0.05418 18 3 C 1S 0.01672 -0.00563 -0.00281 0.03274 0.01141 19 2S 0.20676 -0.04864 -0.02224 0.20609 0.07296 20 2PX -0.04323 -0.07417 0.03308 -0.12615 -0.00390 21 2PY -0.14716 0.04608 -0.07464 0.16064 0.02569 22 2PZ -0.05226 0.04204 -0.00974 0.08335 0.00876 23 3S -0.50136 1.15464 0.53322 0.60973 -0.42965 24 3PX 0.11500 -0.29339 -0.32134 -0.39788 0.15455 25 3PY 0.09144 -0.70986 -0.17007 0.16624 -0.10138 26 3PZ -0.25060 0.28113 0.36004 0.42581 -0.10863 27 4XX 0.43939 0.02136 0.22343 0.14484 -0.07968 28 4YY -0.22089 0.03269 0.03923 -0.25401 0.08761 29 4ZZ -0.16262 0.02010 -0.27718 0.13182 -0.01183 30 4XY -0.06919 0.17714 -0.44783 0.15902 -0.02572 31 4XZ 0.12392 0.08293 0.11267 0.29106 0.14676 32 4YZ -0.15494 -0.04234 -0.19946 0.12914 0.06962 33 4 C 1S 0.01643 0.00557 0.00277 -0.03293 0.01147 34 2S 0.20066 0.04855 0.02184 -0.20637 0.07378 35 2PX -0.04214 0.07411 -0.03281 0.12584 -0.00435 36 2PY 0.14746 0.04615 -0.07469 0.16098 -0.02607 37 2PZ -0.05337 -0.04200 0.00969 -0.08311 0.00905 38 3S -0.47234 -1.15310 -0.53191 -0.60324 -0.42778 39 3PX 0.10339 0.29291 0.32113 0.39536 0.15360 40 3PY -0.08120 -0.70964 -0.16991 0.16487 0.10109 41 3PZ -0.23992 -0.28092 -0.35983 -0.42400 -0.10762 42 4XX 0.44031 -0.02142 -0.22388 -0.14407 -0.07949 43 4YY -0.22166 -0.03285 -0.03918 0.25264 0.08719 44 4ZZ -0.16271 -0.02000 0.27741 -0.13131 -0.01162 45 4XY 0.06878 0.17705 -0.44834 0.15881 0.02498 46 4XZ 0.12184 -0.08338 -0.11331 -0.29385 0.14742 47 4YZ 0.15223 -0.04222 -0.19964 0.13002 -0.06988 48 5 C 1S -0.01267 -0.00974 0.01354 -0.05938 -0.02173 49 2S -0.11529 -0.49749 -0.39251 -1.20346 -0.06883 50 2PX 0.04294 0.06018 0.08597 -0.02536 -0.00566 51 2PY -0.03140 -0.14151 -0.11409 -0.20288 0.02992 52 2PZ -0.01759 -0.05730 -0.20393 0.13320 0.04814 53 3S 0.55971 0.59386 0.54754 3.63952 0.73714 54 3PX 0.12473 -0.09673 -0.11144 -0.01064 0.10953 55 3PY 0.32704 0.76812 0.42716 1.91201 0.18900 56 3PZ 0.10344 -0.00652 -0.15169 0.47522 0.09004 57 4XX 0.39114 0.17619 -0.12077 0.05335 -0.24924 58 4YY -0.00128 -0.20292 0.13922 0.05541 0.20944 59 4ZZ -0.38219 0.08495 0.12950 0.08261 0.04083 60 4XY 0.03457 0.06830 -0.11120 -0.02473 0.08464 61 4XZ -0.19238 0.00730 0.08963 -0.23837 -0.05579 62 4YZ 0.31799 -0.21526 -0.07754 0.13956 0.09793 63 6 H 1S -0.03001 0.21475 -0.02711 0.01837 -0.15387 64 2S 0.11393 0.17094 0.11841 0.36914 0.05314 65 7 C 1S 0.00914 0.03632 0.01024 -0.08736 0.01626 66 2S -0.14459 0.30693 0.04573 -0.54333 0.09270 67 2PX -0.00427 -0.07039 0.01124 -0.00249 -0.01812 68 2PY 0.05626 0.08807 0.06835 -0.06149 -0.01317 69 2PZ 0.02359 -0.08785 -0.01358 -0.13782 0.05325 70 3S -0.08476 -0.74543 -0.00534 4.01685 -0.50389 71 3PX 0.06408 0.12560 -0.20011 0.77256 -0.06014 72 3PY -0.01933 0.46710 -0.08428 -0.99620 -0.07489 73 3PZ 0.13406 0.51224 0.12096 -1.13793 0.18514 74 4XX 0.00334 0.41676 0.31093 -0.37368 0.08945 75 4YY 0.18294 -0.17457 -0.12150 0.21736 0.05145 76 4ZZ -0.13456 -0.23388 -0.15766 0.15007 -0.13723 77 4XY 0.13919 -0.32177 -0.11047 -0.11737 -0.03288 78 4XZ -0.02684 -0.05867 0.08414 0.01509 0.14426 79 4YZ -0.06248 -0.28827 0.41416 0.14862 0.03336 80 8 H 1S 0.09743 -0.23931 -0.21547 -0.05966 -0.02873 81 2S -0.04292 0.08095 0.02146 0.20968 0.13078 82 9 H 1S -0.00889 0.12736 -0.10379 -0.23114 -0.01514 83 2S -0.08570 -0.28069 0.06011 -0.08798 0.02037 84 10 C 1S 0.00904 -0.03637 -0.01029 0.08715 0.01602 85 2S -0.14045 -0.30703 -0.04601 0.54189 0.09081 86 2PX -0.00461 0.07045 -0.01118 0.00294 -0.01813 87 2PY -0.05568 0.08797 0.06838 -0.06198 0.01325 88 2PZ 0.02170 0.08772 0.01357 0.13727 0.05296 89 3S -0.08079 0.74716 0.00685 -4.01068 -0.49231 90 3PX 0.07117 -0.12532 0.19989 -0.77267 -0.05857 91 3PY 0.01953 0.46725 -0.08436 -0.99754 0.07758 92 3PZ 0.13132 -0.51290 -0.12215 1.13242 0.18174 93 4XX 0.00056 -0.41705 -0.31126 0.37234 0.08848 94 4YY 0.18477 0.17460 0.12057 -0.21822 0.05193 95 4ZZ -0.13469 0.23406 0.15891 -0.14785 -0.13667 96 4XY -0.14026 -0.32200 -0.11018 -0.11694 0.03318 97 4XZ -0.03007 0.05786 -0.08475 -0.01780 0.14443 98 4YZ 0.06143 -0.28831 0.41411 0.14961 -0.03350 99 11 H 1S 0.09876 0.23935 0.21522 0.05891 -0.02908 100 2S -0.04013 -0.08092 -0.02144 -0.20898 0.13126 101 12 H 1S -0.00790 -0.12731 0.10399 0.23246 -0.01573 102 2S -0.08726 0.28070 -0.05980 0.08859 0.02024 103 13 H 1S 0.02311 0.00485 0.18286 0.13491 0.10922 104 2S -0.05092 0.19356 0.09158 0.02069 -0.03248 105 14 H 1S 0.02409 -0.00520 -0.18334 -0.13661 0.10945 106 2S -0.04717 -0.19328 -0.09152 -0.02013 -0.03247 107 15 C 1S -0.00227 0.00001 -0.00001 -0.00002 0.00399 108 2S -0.17393 0.00011 0.00026 0.00084 -0.01081 109 2PX -0.05150 0.00001 0.00013 0.00033 -0.02970 110 2PY -0.00002 0.00364 0.01965 -0.01621 -0.00001 111 2PZ 0.02225 0.00006 -0.00006 -0.00023 -0.00174 112 3S 0.19886 -0.00046 0.00003 -0.00032 -0.14548 113 3PX 0.24647 -0.00030 -0.00028 -0.00090 -0.04852 114 3PY -0.00002 0.03431 -0.01715 -0.10852 0.00006 115 3PZ 0.02412 -0.00004 -0.00018 0.00015 0.23828 116 4XX 0.14744 0.00013 0.00018 0.00263 0.64707 117 4YY 0.08160 -0.00002 0.00003 0.00001 0.01947 118 4ZZ -0.19874 -0.00012 -0.00029 -0.00289 -0.64845 119 4XY -0.00102 -0.06842 -0.09065 -0.15313 0.00008 120 4XZ -0.06360 0.00009 -0.00010 0.00003 0.10463 121 4YZ -0.00055 -0.12400 -0.08206 -0.03678 0.00020 122 16 H 1S -0.02678 -0.00010 -0.00014 -0.00153 -0.34872 123 2S 0.11113 -0.00006 -0.00013 0.00021 0.17209 124 17 H 1S 0.07227 0.00005 0.00018 0.00159 0.33421 125 2S -0.08975 0.00015 0.00003 -0.00077 -0.28932 126 18 O 1S -0.00052 -0.01630 -0.00068 0.01014 -0.01358 127 2S -0.08995 -0.07077 -0.09527 -0.11026 -0.05313 128 2PX 0.00560 0.05282 -0.02073 -0.05435 0.04974 129 2PY -0.02265 0.02583 -0.02709 -0.03269 -0.00402 130 2PZ -0.01181 -0.02567 0.02204 -0.01977 0.03779 131 3S 0.17136 0.84506 0.19592 0.22180 0.33861 132 3PX 0.06385 0.13202 0.06449 0.21231 -0.13838 133 3PY 0.04467 0.16209 0.07932 0.05658 0.15513 134 3PZ -0.04369 -0.05418 -0.06390 0.05501 -0.23276 135 4XX 0.15043 -0.03332 0.03744 0.22002 -0.18515 136 4YY 0.01157 -0.01455 0.00466 -0.03538 0.04256 137 4ZZ -0.17890 -0.02752 -0.06711 -0.15248 0.07343 138 4XY -0.08739 -0.09234 -0.03305 -0.02762 -0.24478 139 4XZ 0.02336 0.17206 -0.04465 0.16054 -0.10060 140 4YZ -0.04820 -0.10961 -0.07855 -0.03394 -0.35546 141 19 O 1S -0.00082 0.01627 0.00069 -0.01020 -0.01353 142 2S -0.09091 0.07074 0.09550 0.11054 -0.05331 143 2PX 0.00651 -0.05276 0.02072 0.05459 0.04956 144 2PY 0.02187 0.02578 -0.02711 -0.03284 0.00407 145 2PZ -0.01299 0.02574 -0.02204 0.02007 0.03776 146 3S 0.18665 -0.84457 -0.19649 -0.22110 0.33810 147 3PX 0.06764 -0.13231 -0.06450 -0.21288 -0.13798 148 3PY -0.04671 0.16174 0.07951 0.05651 -0.15481 149 3PZ -0.04326 0.05415 0.06402 -0.05639 -0.23267 150 4XX 0.14935 0.03306 -0.03729 -0.22044 -0.18481 151 4YY 0.01077 0.01470 -0.00469 0.03522 0.04204 152 4ZZ -0.17801 0.02748 0.06705 0.15277 0.07381 153 4XY 0.08697 -0.09217 -0.03302 -0.02584 0.24486 154 4XZ 0.02768 -0.17237 0.04476 -0.16092 -0.10043 155 4YZ 0.04748 -0.10944 -0.07847 -0.03130 0.35532 156 20 C 1S 0.00641 -0.02960 -0.01477 -0.03482 0.00270 157 2S 0.11570 -0.67469 -0.06289 -0.35731 -0.06094 158 2PX 0.00073 0.02432 -0.06267 0.00355 0.01814 159 2PY -0.04664 -0.04955 -0.03676 -0.07584 -0.00733 160 2PZ -0.00281 -0.14802 0.03059 -0.01435 -0.01512 161 3S -0.20689 2.73283 0.64471 1.87101 -0.02105 162 3PX 0.08188 -0.45841 0.12459 0.26847 0.16474 163 3PY 0.07600 -1.25628 -0.13889 -0.59284 0.04452 164 3PZ -0.16024 1.20135 0.05261 0.40889 0.02908 165 4XX 0.09513 0.22709 0.02341 -0.08799 -0.28100 166 4YY -0.05336 0.02314 0.04592 0.07910 0.03274 167 4ZZ -0.04762 -0.14147 -0.06410 0.03230 0.27031 168 4XY -0.01207 0.07962 0.09017 0.17202 0.04727 169 4XZ 0.07129 -0.02397 0.06030 0.10260 -0.02024 170 4YZ -0.05601 0.06468 0.06189 0.15487 -0.00592 171 21 H 1S -0.01323 0.15689 -0.01271 -0.00718 -0.11101 172 2S -0.03986 0.40339 -0.02562 0.00614 0.03467 173 22 C 1S 0.00600 0.02958 0.01473 0.03473 0.00265 174 2S 0.10542 0.67392 0.06293 0.35794 -0.06127 175 2PX 0.00226 -0.02422 0.06266 -0.00309 0.01816 176 2PY 0.04733 -0.04973 -0.03671 -0.07574 0.00738 177 2PZ -0.00569 0.14793 -0.03051 0.01453 -0.01494 178 3S -0.16556 -2.73170 -0.64404 -1.87032 -0.01952 179 3PX 0.06983 0.45878 -0.12460 -0.26779 0.16643 180 3PY -0.05599 -1.25536 -0.13900 -0.59287 -0.04497 181 3PZ -0.13741 -1.20183 -0.05266 -0.40919 0.02844 182 4XX 0.09729 -0.22703 -0.02321 0.08676 -0.28113 183 4YY -0.05322 -0.02308 -0.04616 -0.07963 0.03273 184 4ZZ -0.04861 0.14142 0.06402 -0.03110 0.27043 185 4XY 0.01196 0.07938 0.09016 0.17178 -0.04723 186 4XZ 0.06886 0.02430 -0.06025 -0.10259 -0.01984 187 4YZ 0.05526 0.06428 0.06180 0.15502 0.00568 188 23 H 1S -0.01021 -0.15660 0.01277 0.00676 -0.11125 189 2S -0.03212 -0.40369 0.02546 -0.00629 0.03387 161 162 163 164 165 V V V V V Eigenvalues -- 2.45142 2.48406 2.52227 2.54540 2.59887 1 1 C 1S -0.05661 0.01409 -0.02277 -0.01261 -0.00748 2 2S -0.14596 0.27704 -0.29561 -0.67693 -0.02017 3 2PX 0.01072 -0.03302 -0.00380 -0.00831 0.03719 4 2PY -0.08079 -0.03918 0.06403 0.15939 -0.00577 5 2PZ 0.07190 0.04798 0.08621 -0.03354 -0.02226 6 3S 1.67272 -0.51938 0.92466 1.33252 0.15488 7 3PX 0.09893 0.08493 -0.32162 0.36659 0.06631 8 3PY -0.41932 0.12727 -0.48709 -0.98495 -0.15576 9 3PZ 0.16767 0.24183 0.24917 -0.14893 -0.07546 10 4XX -0.37730 -0.05339 -0.01662 0.11743 0.03220 11 4YY 0.36715 0.02821 0.03799 -0.00372 -0.18682 12 4ZZ -0.02339 -0.01888 -0.00725 0.07045 0.15737 13 4XY -0.17844 0.01728 -0.06980 0.04216 0.02878 14 4XZ -0.17457 -0.02673 -0.10171 -0.03905 -0.09867 15 4YZ -0.21337 -0.08774 -0.12823 0.10909 0.05428 16 2 H 1S -0.32157 0.03203 -0.05166 0.09872 0.11065 17 2S 0.12147 -0.03065 0.11461 0.25494 0.02797 18 3 C 1S 0.02290 -0.00316 -0.00732 -0.00400 0.00816 19 2S 0.09753 0.06930 -0.30707 -0.10933 0.07322 20 2PX 0.01294 -0.02443 0.06987 0.07500 0.03982 21 2PY 0.01041 0.00227 -0.00275 -0.03047 -0.07367 22 2PZ -0.00541 0.00902 -0.05341 -0.03741 -0.03019 23 3S -0.79974 0.16777 0.41307 -0.71733 -0.26606 24 3PX 0.29573 -0.11880 -0.28573 0.31703 0.12869 25 3PY -0.16629 0.05132 -0.02277 -0.10362 0.01865 26 3PZ -0.25740 0.17668 0.13672 -0.37528 -0.06689 27 4XX -0.06608 -0.00707 0.09893 -0.04646 -0.02815 28 4YY 0.12536 0.01317 -0.00143 0.04103 -0.06545 29 4ZZ -0.05577 -0.02215 -0.01853 0.00886 0.08411 30 4XY -0.02811 -0.08744 0.08466 -0.05401 0.08153 31 4XZ 0.32257 -0.02693 -0.11467 -0.08607 0.00709 32 4YZ 0.08015 -0.10163 0.01061 0.01100 -0.03911 33 4 C 1S 0.02253 0.00316 0.00731 0.00399 0.00825 34 2S 0.09566 -0.06932 0.30688 0.10897 0.07347 35 2PX 0.01395 0.02450 -0.06986 -0.07494 0.03986 36 2PY -0.00887 0.00230 -0.00289 -0.03055 0.07353 37 2PZ -0.00609 -0.00907 0.05350 0.03733 -0.03021 38 3S -0.80528 -0.16793 -0.41249 0.71794 -0.26897 39 3PX 0.29971 0.11890 0.28548 -0.31712 0.12940 40 3PY 0.16769 0.05151 -0.02260 -0.10400 -0.01928 41 3PZ -0.26201 -0.17666 -0.13649 0.37555 -0.06760 42 4XX -0.06774 0.00687 -0.09907 0.04652 -0.02781 43 4YY 0.12808 -0.01306 0.00149 -0.04105 -0.06595 44 4ZZ -0.05706 0.02219 0.01869 -0.00881 0.08432 45 4XY 0.02854 -0.08757 0.08461 -0.05401 -0.08141 46 4XZ 0.31922 0.02691 0.11459 0.08591 0.00773 47 4YZ -0.07890 -0.10165 0.01053 0.01108 0.03893 48 5 C 1S -0.05714 -0.01407 0.02279 0.01263 -0.00751 49 2S -0.15845 -0.27714 0.29548 0.67709 -0.01979 50 2PX 0.01051 0.03317 0.00370 0.00817 0.03737 51 2PY 0.07852 -0.03915 0.06405 0.15933 0.00603 52 2PZ 0.07294 -0.04808 -0.08607 0.03354 -0.02233 53 3S 1.70812 0.51912 -0.92501 -1.33359 0.15604 54 3PX 0.09774 -0.08482 0.32153 -0.36626 0.06648 55 3PY 0.43848 0.12753 -0.48716 -0.98530 0.15565 56 3PZ 0.17244 -0.24182 -0.24957 0.14791 -0.07565 57 4XX -0.37681 0.05328 0.01647 -0.11703 0.03201 58 4YY 0.36751 -0.02819 -0.03787 0.00331 -0.18654 59 4ZZ -0.02195 0.01903 0.00737 -0.07051 0.15709 60 4XY 0.17766 0.01723 -0.06993 0.04206 -0.02831 61 4XZ -0.17613 0.02677 0.10185 0.03921 -0.09891 62 4YZ 0.21488 -0.08814 -0.12821 0.10894 -0.05462 63 6 H 1S -0.32124 -0.03187 0.05164 -0.09847 0.11035 64 2S 0.12526 0.03056 -0.11467 -0.25500 0.02783 65 7 C 1S 0.02612 0.01997 0.05254 -0.00478 0.00354 66 2S 0.16550 0.23775 0.42368 -0.09468 -0.24079 67 2PX -0.05149 -0.01960 -0.03159 0.04953 0.03309 68 2PY -0.04604 0.03117 0.05660 -0.04509 0.03154 69 2PZ 0.06968 -0.02880 -0.01277 0.09524 0.10862 70 3S -0.77066 -0.74714 -2.12521 -0.32604 0.06839 71 3PX -0.02484 0.09973 0.48460 -0.90795 -0.19704 72 3PY -0.07552 0.27898 0.64313 0.11234 -0.08508 73 3PZ 0.54054 0.24628 0.90299 -0.32750 -0.21707 74 4XX 0.16141 0.09310 0.01386 0.04822 0.08429 75 4YY 0.09140 -0.09088 -0.18741 0.10934 0.01258 76 4ZZ -0.25664 -0.03804 0.15164 -0.14343 -0.00197 77 4XY 0.03549 -0.02009 0.32901 -0.16369 -0.06080 78 4XZ 0.31732 0.09034 0.41040 -0.42657 -0.02401 79 4YZ 0.11007 -0.03787 -0.06769 -0.10371 0.03732 80 8 H 1S 0.07850 0.01598 0.46459 -0.31646 -0.11716 81 2S -0.05245 0.09427 -0.07195 -0.10231 0.06642 82 9 H 1S -0.13432 -0.02088 -0.28870 0.42923 0.03847 83 2S -0.06059 -0.07878 -0.13412 0.20593 0.15187 84 10 C 1S 0.02694 -0.01999 -0.05254 0.00475 0.00355 85 2S 0.17024 -0.23777 -0.42371 0.09468 -0.24044 86 2PX -0.05143 0.01963 0.03154 -0.04951 0.03296 87 2PY 0.04544 0.03119 0.05661 -0.04505 -0.03161 88 2PZ 0.07109 0.02882 0.01278 -0.09541 0.10852 89 3S -0.80854 0.74734 2.12551 0.32676 0.06769 90 3PX -0.03229 -0.09987 -0.48426 0.90806 -0.19593 91 3PY 0.06559 0.27904 0.64358 0.11208 0.08518 92 3PZ 0.55105 -0.24630 -0.90265 0.32749 -0.21662 93 4XX 0.16402 -0.09305 -0.01370 -0.04857 0.08421 94 4YY 0.08940 0.09078 0.18759 -0.10938 0.01271 95 4ZZ -0.25714 0.03808 -0.15198 0.14379 -0.00208 96 4XY -0.03716 -0.02003 0.32917 -0.16387 0.06090 97 4XZ 0.31780 -0.09050 -0.41011 0.42617 -0.02380 98 4YZ -0.10802 -0.03782 -0.06746 -0.10378 -0.03723 99 11 H 1S 0.07973 -0.01604 -0.46453 0.31642 -0.11694 100 2S -0.05483 -0.09437 0.07187 0.10235 0.06688 101 12 H 1S -0.13239 0.02093 0.28864 -0.42918 0.03835 102 2S -0.05960 0.07887 0.13399 -0.20600 0.15154 103 13 H 1S 0.19202 -0.00540 -0.05259 -0.03167 -0.03726 104 2S -0.08711 0.06932 0.08896 -0.07028 -0.00628 105 14 H 1S 0.19018 0.00535 0.05257 0.03158 -0.03694 106 2S -0.08751 -0.06933 -0.08888 0.07036 -0.00658 107 15 C 1S 0.01008 -0.00002 -0.00002 -0.00003 0.07432 108 2S -0.17425 0.00001 -0.00018 0.00022 -0.43884 109 2PX -0.08400 0.00005 0.00001 0.00015 -0.37914 110 2PY -0.00012 -0.08051 0.00677 0.02815 -0.00007 111 2PZ 0.05888 -0.00009 -0.00002 -0.00014 0.41692 112 3S -0.06414 0.00039 0.00071 0.00069 -2.14715 113 3PX 0.10973 0.00020 0.00035 0.00010 -0.79034 114 3PY -0.00058 -0.05014 0.12111 0.02714 -0.00006 115 3PZ 0.03778 -0.00014 -0.00020 -0.00015 0.57003 116 4XX -0.36479 0.00005 -0.00028 -0.00011 0.10331 117 4YY 0.01300 -0.00005 0.00027 0.00018 0.02710 118 4ZZ 0.41221 -0.00004 0.00005 -0.00016 0.04203 119 4XY -0.00089 -0.03672 -0.16065 -0.09174 -0.00011 120 4XZ 0.04279 -0.00014 -0.00018 -0.00016 0.56723 121 4YZ -0.00044 0.00417 -0.31413 -0.17766 -0.00016 122 16 H 1S 0.21743 -0.00002 0.00017 0.00002 -0.01737 123 2S -0.01181 0.00002 -0.00004 -0.00009 0.04502 124 17 H 1S -0.23078 0.00000 -0.00020 -0.00001 0.09797 125 2S 0.09244 -0.00002 0.00012 -0.00006 0.06391 126 18 O 1S 0.00134 0.00300 -0.02142 0.00521 -0.06144 127 2S -0.08205 0.21707 -0.01883 -0.11416 -0.92386 128 2PX -0.02051 -0.00666 0.06430 -0.05067 0.01499 129 2PY -0.01434 0.08675 0.00857 -0.02704 -0.08659 130 2PZ -0.02195 -0.05663 0.02610 0.01069 -0.02241 131 3S 0.11950 -0.43925 0.63129 -0.06648 3.05681 132 3PX 0.05133 0.10926 -0.04497 0.01805 0.25848 133 3PY 0.05290 -0.32737 0.19741 0.05691 1.28062 134 3PZ 0.09396 0.24634 -0.10326 0.03736 -0.01262 135 4XX 0.02464 0.38478 0.11891 0.26113 -0.22181 136 4YY 0.04350 -0.12839 0.07769 0.08042 0.37426 137 4ZZ -0.06043 -0.21913 -0.31333 -0.30768 -0.42550 138 4XY 0.10952 -0.02725 -0.05740 0.04570 0.09069 139 4XZ 0.00784 0.23573 0.06030 -0.03232 -0.31722 140 4YZ 0.20270 0.24652 -0.16003 -0.04137 0.09802 141 19 O 1S 0.00124 -0.00299 0.02145 -0.00517 -0.06143 142 2S -0.08086 -0.21673 0.01904 0.11481 -0.92387 143 2PX -0.01994 0.00672 -0.06430 0.05064 0.01494 144 2PY 0.01406 0.08667 0.00862 -0.02708 0.08668 145 2PZ -0.02171 0.05662 -0.02610 -0.01070 -0.02231 146 3S 0.11667 0.43850 -0.63221 0.06427 3.05701 147 3PX 0.04890 -0.10930 0.04507 -0.01811 0.25887 148 3PY -0.05236 -0.32698 0.19765 0.05779 -1.28068 149 3PZ 0.09332 -0.24644 0.10337 -0.03717 -0.01355 150 4XX 0.02219 -0.38465 -0.11870 -0.26093 -0.22189 151 4YY 0.04419 0.12802 -0.07747 -0.08046 0.37435 152 4ZZ -0.05899 0.21943 0.31304 0.30773 -0.42555 153 4XY -0.10996 -0.02713 -0.05757 0.04559 -0.09073 154 4XZ 0.00598 -0.23566 -0.06020 0.03266 -0.31698 155 4YZ -0.20302 0.24648 -0.16052 -0.04167 -0.09730 156 20 C 1S 0.00823 0.01125 -0.00396 0.01697 0.03376 157 2S -0.12806 -0.50999 -0.11125 0.54548 0.01659 158 2PX -0.03136 0.09564 0.00967 -0.06943 0.22947 159 2PY 0.02361 0.16250 -0.01941 -0.01107 -0.15498 160 2PZ -0.03422 -0.09462 -0.07574 0.10296 -0.09638 161 3S -0.03817 0.01839 0.83669 -1.62134 -0.72452 162 3PX -0.02108 0.66317 -0.75519 -0.05598 0.40333 163 3PY -0.08274 0.40203 -0.74037 0.67678 0.21340 164 3PZ 0.01574 0.27177 0.74670 -0.52548 -0.53880 165 4XX 0.10048 -0.29382 -0.01470 -0.30035 -0.09036 166 4YY 0.04576 -0.23433 0.00370 0.03063 0.09001 167 4ZZ -0.07393 0.62805 0.04068 0.17408 0.03623 168 4XY -0.02985 -0.29753 0.31640 0.32437 -0.04173 169 4XZ 0.03706 -0.02316 -0.13599 -0.14580 0.39501 170 4YZ 0.02781 -0.11556 0.23719 0.26335 -0.00571 171 21 H 1S 0.05282 -0.23454 0.20500 -0.01226 0.01939 172 2S 0.02949 -0.00312 0.36677 -0.13923 -0.19955 173 22 C 1S 0.00862 -0.01126 0.00397 -0.01698 0.03371 174 2S -0.12345 0.51050 0.11148 -0.54543 0.01570 175 2PX -0.03128 -0.09581 -0.00975 0.06921 0.22947 176 2PY -0.02439 0.16256 -0.01949 -0.01113 0.15540 177 2PZ -0.03390 0.09482 0.07575 -0.10287 -0.09647 178 3S -0.06005 -0.01806 -0.83703 1.62173 -0.72062 179 3PX -0.02405 -0.66290 0.75507 0.05544 0.40313 180 3PY 0.07569 0.40170 -0.73986 0.67640 -0.21082 181 3PZ 0.01045 -0.27165 -0.74738 0.52628 -0.53779 182 4XX 0.10124 0.29370 0.01506 0.30052 -0.09030 183 4YY 0.04498 0.23431 -0.00406 -0.03104 0.09056 184 4ZZ -0.07431 -0.62800 -0.04080 -0.17387 0.03594 185 4XY 0.03164 -0.29743 0.31625 0.32436 0.04132 186 4XZ 0.03591 0.02290 0.13622 0.14568 0.39504 187 4YZ -0.02594 -0.11451 0.23711 0.26342 0.00631 188 23 H 1S 0.05281 0.23402 -0.20472 0.01235 0.01937 189 2S 0.02912 0.00320 -0.36700 0.13927 -0.19902 166 167 168 169 170 V V V V V Eigenvalues -- 2.62736 2.64516 2.67571 2.69296 2.69442 1 1 C 1S -0.05664 -0.05178 -0.01611 0.00460 -0.00421 2 2S 0.00704 -0.62618 -0.01394 -0.19563 -0.06591 3 2PX 0.18060 0.13229 0.07428 0.13867 -0.18814 4 2PY -0.15201 0.03978 -0.04991 0.03640 0.06760 5 2PZ -0.10581 -0.11425 -0.06726 -0.11696 0.26304 6 3S 1.49457 3.28003 0.56654 0.84990 -0.13888 7 3PX 0.29041 0.49630 0.24073 0.08627 -0.61824 8 3PY -0.66778 -1.76729 -0.22704 -0.50853 0.02662 9 3PZ -0.09943 -0.14154 0.18647 -0.09145 0.86733 10 4XX 0.03649 -0.08714 0.19029 0.29843 -0.21725 11 4YY -0.39044 0.18174 0.02079 0.13422 -0.24683 12 4ZZ 0.29672 -0.00332 -0.14530 -0.33617 0.40236 13 4XY -0.19780 -0.21159 -0.07120 -0.08204 0.43746 14 4XZ -0.63529 -0.23455 -0.05634 -0.08671 0.03893 15 4YZ 0.18439 0.10300 -0.17768 -0.03400 -0.52117 16 2 H 1S 0.20376 -0.05724 -0.01423 -0.06750 0.12480 17 2S 0.03418 0.33755 0.13658 0.12985 -0.06021 18 3 C 1S 0.03661 0.09122 -0.00242 0.05496 -0.02361 19 2S -0.07545 0.29591 -0.03138 0.06389 0.08063 20 2PX 0.27701 0.11464 0.01137 0.02610 -0.16252 21 2PY -0.27474 0.18542 -0.12261 0.22653 0.03057 22 2PZ -0.20692 -0.07038 -0.02532 -0.04251 0.16340 23 3S -0.96602 -4.83324 0.18489 -2.07202 0.97778 24 3PX 0.41458 1.32119 0.09818 0.44251 -0.34261 25 3PY -0.05004 1.45877 -0.45548 0.75147 0.39516 26 3PZ -0.39191 -1.40637 -0.32089 -0.36133 0.29186 27 4XX -0.07542 0.19371 0.09678 0.37401 0.12557 28 4YY -0.09054 -0.44862 0.24096 -0.44762 -0.20336 29 4ZZ 0.16482 0.23935 -0.26489 0.10072 0.19556 30 4XY 0.31762 -0.10316 0.11065 -0.11716 -0.10285 31 4XZ 0.24142 0.46337 0.11111 0.16891 -0.39790 32 4YZ -0.24322 0.23616 -0.32435 -0.27686 0.14139 33 4 C 1S 0.03638 -0.09129 0.00245 -0.05564 -0.02206 34 2S -0.07615 -0.29575 0.03124 -0.06168 0.08219 35 2PX 0.27674 -0.11520 -0.01102 -0.03088 -0.16162 36 2PY 0.27583 0.18485 -0.12219 0.22532 -0.03691 37 2PZ -0.20674 0.07088 0.02503 0.04739 0.16212 38 3S -0.95565 4.83570 -0.18540 2.09987 0.92027 39 3PX 0.41206 -1.32252 -0.09774 -0.45268 -0.32998 40 3PY 0.05466 1.45719 -0.45610 0.73969 -0.41559 41 3PZ -0.38978 1.40841 0.32035 0.37044 0.28144 42 4XX -0.07546 -0.19362 -0.09677 -0.37029 0.13589 43 4YY -0.08932 0.44833 -0.24096 0.44198 -0.21529 44 4ZZ 0.16372 -0.23911 0.26503 -0.09544 0.19809 45 4XY -0.31772 -0.10262 0.11036 -0.11425 0.10629 46 4XZ 0.24043 -0.46415 -0.11094 -0.18024 -0.39270 47 4YZ 0.24403 0.23605 -0.32450 -0.28063 -0.13378 48 5 C 1S -0.05659 0.05190 0.01601 -0.00465 -0.00410 49 2S 0.00793 0.62634 0.01387 0.19361 -0.07111 50 2PX 0.18023 -0.13265 -0.07423 -0.14407 -0.18412 51 2PY 0.15232 0.03938 -0.04987 0.03418 -0.06874 52 2PZ -0.10552 0.11446 0.06734 0.12441 0.25958 53 3S 1.48993 -3.28399 -0.56441 -0.85555 -0.11526 54 3PX 0.28967 -0.49610 -0.24051 -0.10372 -0.61533 55 3PY 0.66524 -1.76940 -0.22579 -0.51028 -0.01342 56 3PZ -0.09855 0.14077 -0.18566 0.11515 0.86431 57 4XX 0.03661 0.08761 -0.19028 -0.30407 -0.20818 58 4YY -0.39036 -0.18184 -0.02172 -0.14105 -0.24386 59 4ZZ 0.29649 0.00305 0.14601 0.34701 0.39299 60 4XY 0.19808 -0.21209 -0.07141 -0.09468 -0.43490 61 4XZ -0.63462 0.23552 0.05534 0.08835 0.03582 62 4YZ -0.18485 0.10333 -0.17743 -0.01973 0.52161 63 6 H 1S 0.20384 0.05723 0.01485 0.07094 0.12283 64 2S 0.03380 -0.33798 -0.13659 -0.13172 -0.05653 65 7 C 1S 0.02350 0.02586 -0.04801 0.00160 0.04184 66 2S 0.03998 -0.03657 -0.01593 0.28919 -0.04574 67 2PX -0.04959 -0.01438 0.02158 -0.01008 -0.06533 68 2PY -0.11840 0.01563 -0.20960 0.01814 -0.08301 69 2PZ 0.11417 0.11235 0.02066 -0.06677 0.18514 70 3S -0.49178 -1.44445 0.83019 -0.90372 -0.79544 71 3PX 0.03207 -0.28915 -0.31651 0.25579 -0.07438 72 3PY 0.04260 0.42310 -0.69478 0.42885 -0.20566 73 3PZ 0.33204 0.32302 0.11515 0.22397 0.45822 74 4XX 0.20435 0.11994 -0.36896 -0.12427 0.22899 75 4YY -0.04568 -0.07506 0.65247 -0.01986 0.13065 76 4ZZ -0.11198 0.03898 -0.40750 0.02910 -0.29314 77 4XY 0.00333 0.01508 0.08496 0.15990 -0.07950 78 4XZ -0.00066 -0.04248 0.02770 -0.13292 0.16418 79 4YZ 0.20603 -0.04421 -0.11773 -0.32765 0.25894 80 8 H 1S -0.02360 0.01128 0.07768 0.16860 -0.03780 81 2S 0.04299 -0.05034 -0.15067 0.06169 -0.04708 82 9 H 1S -0.06360 0.07374 0.10661 0.08885 -0.03698 83 2S -0.05834 0.03261 0.01696 -0.15835 -0.02908 84 10 C 1S 0.02339 -0.02592 0.04810 -0.00047 0.04180 85 2S 0.03960 0.03614 0.01588 -0.29063 -0.03770 86 2PX -0.04953 0.01449 -0.02171 0.00830 -0.06568 87 2PY 0.11867 0.01543 -0.20931 0.02022 0.08255 88 2PZ 0.11419 -0.11247 -0.02041 0.07183 0.18318 89 3S -0.48724 1.44597 -0.83186 0.88218 -0.81881 90 3PX 0.03108 0.28928 0.31654 -0.25788 -0.06732 91 3PY -0.04065 0.42357 -0.69452 0.43464 0.19395 92 3PZ 0.33124 -0.32377 -0.11448 -0.21170 0.46451 93 4XX 0.20372 -0.12025 0.36947 0.13028 0.22474 94 4YY -0.04438 0.07515 -0.65221 0.02393 0.13095 95 4ZZ -0.11282 -0.03876 0.40692 -0.03735 -0.29263 96 4XY -0.00291 0.01510 0.08531 0.16213 0.07486 97 4XZ -0.00018 0.04228 -0.02742 0.13753 0.16092 98 4YZ -0.20624 -0.04382 -0.11909 -0.33437 -0.24909 99 11 H 1S -0.02381 -0.01140 -0.07775 -0.16969 -0.03282 100 2S 0.04264 0.05049 0.15063 -0.06291 -0.04553 101 12 H 1S -0.06354 -0.07361 -0.10676 -0.08971 -0.03455 102 2S -0.05802 -0.03247 -0.01707 0.15768 -0.03370 103 13 H 1S -0.09966 0.20984 -0.07997 0.00674 -0.11828 104 2S -0.07909 -0.56169 0.02387 -0.12676 0.10609 105 14 H 1S -0.10001 -0.20980 0.07969 -0.01002 -0.11807 106 2S -0.07799 0.56199 -0.02386 0.12985 0.10263 107 15 C 1S -0.01677 0.00003 -0.00002 -0.00015 -0.01206 108 2S 0.00902 -0.00003 0.00010 -0.00049 -0.01421 109 2PX 0.06137 -0.00012 0.00010 0.00037 0.03738 110 2PY 0.00002 0.25154 0.17491 -0.26560 0.00353 111 2PZ -0.08964 0.00023 -0.00009 -0.00083 -0.06557 112 3S 0.59914 -0.00104 0.00072 0.00525 0.41467 113 3PX 0.27669 -0.00037 0.00042 0.00306 0.24180 114 3PY -0.00002 0.35151 0.23174 -0.32580 0.00433 115 3PZ -0.12387 0.00033 -0.00010 -0.00056 -0.04751 116 4XX 0.00342 0.00016 0.00005 -0.00044 -0.02283 117 4YY -0.01669 0.00004 -0.00003 0.00030 0.00860 118 4ZZ 0.00403 -0.00017 -0.00004 0.00056 0.03934 119 4XY 0.00002 0.26261 0.17535 -0.26203 0.00351 120 4XZ -0.14428 0.00027 -0.00019 -0.00110 -0.09206 121 4YZ 0.00004 -0.26588 -0.18260 0.26968 -0.00359 122 16 H 1S -0.00071 -0.00006 0.00000 0.00036 0.02309 123 2S 0.02553 0.00005 0.00008 0.00052 0.04218 124 17 H 1S -0.03127 0.00008 -0.00007 -0.00072 -0.05771 125 2S -0.06384 0.00007 -0.00004 -0.00054 -0.03421 126 18 O 1S 0.01853 -0.02780 -0.01417 0.01326 0.00079 127 2S 0.21331 -0.11781 -0.06522 0.19205 0.09809 128 2PX -0.00914 0.04496 0.02455 -0.00791 0.01150 129 2PY 0.01349 0.02119 0.01439 -0.01862 0.00623 130 2PZ -0.00166 -0.01140 -0.01158 0.01814 0.00403 131 3S -0.78452 0.39945 0.19313 -0.51379 -0.26888 132 3PX -0.09400 -0.18569 -0.13900 0.10568 0.02303 133 3PY -0.29159 0.22106 0.11341 -0.21994 -0.14743 134 3PZ 0.03290 0.07106 0.08067 -0.13689 -0.08295 135 4XX 0.04063 -0.11740 -0.07668 0.06007 0.04754 136 4YY -0.06717 0.13532 0.09206 -0.16172 -0.09739 137 4ZZ 0.11388 -0.10251 -0.04297 0.08593 0.04197 138 4XY -0.05741 -0.05744 -0.08124 0.10538 0.03294 139 4XZ 0.08947 -0.21087 -0.10430 0.09111 -0.02179 140 4YZ -0.01689 0.08579 0.06950 -0.10061 -0.03874 141 19 O 1S 0.01854 0.02773 0.01420 -0.01325 0.00112 142 2S 0.21359 0.11713 0.06581 -0.18990 0.10312 143 2PX -0.00910 -0.04490 -0.02454 0.00823 0.01137 144 2PY -0.01355 0.02120 0.01430 -0.01861 -0.00571 145 2PZ -0.00174 0.01135 0.01157 -0.01805 0.00451 146 3S -0.78556 -0.39681 -0.19499 0.50797 -0.28171 147 3PX -0.09443 0.18588 0.13884 -0.10480 0.02586 148 3PY 0.29188 0.22004 0.11432 -0.21694 0.15302 149 3PZ 0.03345 -0.07091 -0.08058 0.13445 -0.08661 150 4XX 0.04065 0.11730 0.07697 -0.05910 0.04902 151 4YY -0.06713 -0.13536 -0.09265 0.15992 -0.10176 152 4ZZ 0.11396 0.10237 0.04338 -0.08535 0.04426 153 4XY 0.05756 -0.05765 -0.08120 0.10429 -0.03575 154 4XZ 0.08963 0.21038 0.10426 -0.09133 -0.01950 155 4YZ 0.01667 0.08562 0.06946 -0.09934 0.04133 156 20 C 1S -0.00067 0.03922 0.02974 -0.03021 0.00227 157 2S -0.05856 0.17751 0.08301 -0.10886 0.00422 158 2PX -0.10515 -0.08470 -0.01837 0.00634 0.00625 159 2PY 0.02313 0.24110 0.18967 -0.23517 0.00353 160 2PZ 0.02043 0.06668 0.03236 -0.03776 -0.02191 161 3S 0.22627 -1.67178 -1.23683 1.21429 -0.09497 162 3PX -0.08626 0.03280 0.12139 0.01713 0.00573 163 3PY 0.03989 0.89168 0.76138 -0.74890 -0.04199 164 3PZ 0.09832 -0.46074 -0.27494 0.09480 0.01802 165 4XX 0.01267 0.21774 0.22603 -0.23855 -0.00723 166 4YY -0.00172 -0.43722 -0.37461 0.48179 0.00033 167 4ZZ 0.05108 0.17944 0.11294 -0.16628 -0.00672 168 4XY 0.01047 -0.10101 -0.03278 -0.02024 0.03042 169 4XZ -0.14144 -0.13120 0.01441 -0.02471 -0.00779 170 4YZ -0.00193 0.05077 0.13347 -0.15487 -0.02469 171 21 H 1S -0.05754 -0.00439 0.07115 -0.11226 -0.00795 172 2S 0.02632 -0.19620 -0.19762 0.15533 0.06482 173 22 C 1S -0.00059 -0.03921 -0.02974 0.03027 0.00144 174 2S -0.05808 -0.17727 -0.08313 0.10951 0.00103 175 2PX -0.10489 0.08505 0.01830 -0.00621 0.00637 176 2PY -0.02349 0.24146 0.18969 -0.23514 0.00273 177 2PZ 0.02043 -0.06659 -0.03222 0.03708 -0.02293 178 3S 0.22253 1.67118 1.23734 -1.21710 -0.06080 179 3PX -0.08577 -0.03237 -0.12144 -0.01688 0.00565 180 3PY -0.04167 0.89082 0.76108 -0.74772 0.06287 181 3PZ 0.09758 0.46080 0.27576 -0.09550 0.02138 182 4XX 0.01292 -0.21793 -0.22600 0.23823 -0.01342 183 4YY -0.00237 0.43704 0.37438 -0.48140 0.01311 184 4ZZ 0.05134 -0.17931 -0.11269 0.16570 -0.01120 185 4XY -0.01042 -0.10111 -0.03285 -0.02091 -0.02980 186 4XZ -0.14116 0.13154 -0.01471 0.02470 -0.00857 187 4YZ 0.00141 0.05149 0.13409 -0.15489 0.02879 188 23 H 1S -0.05725 0.00422 -0.07140 0.11216 -0.01085 189 2S 0.02593 0.19596 0.19782 -0.15384 0.06928 171 172 173 174 175 V V V V V Eigenvalues -- 2.73616 2.76584 2.80385 2.86682 2.87987 1 1 C 1S 0.07982 -0.00429 0.01701 0.00218 -0.01091 2 2S 0.83719 -0.03544 0.48238 0.16634 -0.07337 3 2PX -0.12908 0.01692 -0.04240 0.00103 0.02459 4 2PY 0.01606 -0.00263 -0.08059 -0.02807 -0.00831 5 2PZ -0.01716 -0.01872 0.09849 -0.04603 -0.02217 6 3S -4.27661 0.16553 -1.05837 -0.35883 0.44478 7 3PX -0.17301 0.02321 -0.05197 0.08356 0.04698 8 3PY 1.91991 -0.03253 0.68757 0.18270 -0.15625 9 3PZ -0.39664 -0.11312 0.18553 -0.05287 -0.17430 10 4XX 0.23967 0.02707 -0.18579 0.02003 0.03292 11 4YY -0.16911 0.01148 -0.00190 -0.02501 0.00302 12 4ZZ -0.29031 -0.03062 0.05347 -0.06298 -0.02614 13 4XY 0.19875 -0.03034 -0.03044 -0.01936 -0.04581 14 4XZ 0.28919 -0.00091 -0.04601 0.01693 -0.03654 15 4YZ 0.07359 0.02833 -0.12959 0.04423 0.04016 16 2 H 1S 0.11603 -0.02576 -0.04153 0.01883 -0.02164 17 2S -0.44593 0.01715 -0.11996 -0.05350 0.03667 18 3 C 1S -0.03640 0.00328 -0.00786 -0.00507 0.00695 19 2S -0.29383 0.06022 -0.04153 0.01537 0.13549 20 2PX -0.12051 0.00305 -0.03308 -0.00521 0.01190 21 2PY 0.19059 -0.00790 0.00854 -0.03253 -0.04005 22 2PZ 0.08429 -0.01772 0.01757 -0.00479 -0.02911 23 3S 3.14385 -0.21160 1.03578 0.26911 -0.42680 24 3PX -1.22942 0.08395 -0.40712 -0.03807 0.19529 25 3PY -0.53646 -0.05104 -0.22343 -0.14411 -0.04249 26 3PZ 1.31354 -0.02385 0.38903 0.03316 -0.09435 27 4XX 0.22864 -0.02257 -0.00551 -0.01802 -0.04920 28 4YY -0.29275 0.00220 0.00587 0.04842 -0.01575 29 4ZZ 0.05807 -0.00937 0.01542 -0.05300 0.00274 30 4XY -0.06430 0.00880 0.03100 0.01528 0.02440 31 4XZ -0.34500 0.03777 -0.02881 0.03102 0.06106 32 4YZ -0.20055 -0.00511 0.01939 -0.04909 -0.01931 33 4 C 1S 0.03640 0.00319 0.00785 0.00507 0.00693 34 2S 0.29417 0.05966 0.04150 -0.01540 0.13542 35 2PX 0.12044 0.00281 0.03301 0.00523 0.01198 36 2PY 0.19081 0.00771 0.00845 -0.03251 0.04033 37 2PZ -0.08420 -0.01753 -0.01746 0.00478 -0.02918 38 3S -3.14477 -0.20458 -1.03557 -0.26894 -0.42638 39 3PX 1.22986 0.08145 0.40699 0.03806 0.19560 40 3PY -0.53521 0.05267 -0.22294 -0.14418 0.04359 41 3PZ -1.31436 -0.02134 -0.38910 -0.03329 -0.09466 42 4XX -0.22855 -0.02238 0.00546 0.01806 -0.04940 43 4YY 0.29282 0.00194 -0.00581 -0.04839 -0.01537 44 4ZZ -0.05845 -0.00931 -0.01540 0.05294 0.00256 45 4XY -0.06479 -0.00884 0.03107 0.01532 -0.02461 46 4XZ 0.34522 0.03710 0.02872 -0.03099 0.06124 47 4YZ -0.20018 0.00533 0.01931 -0.04916 0.01954 48 5 C 1S -0.07984 -0.00415 -0.01697 -0.00219 -0.01091 49 2S -0.83730 -0.03357 -0.48250 -0.16634 -0.07335 50 2PX 0.12905 0.01662 0.04253 -0.00104 0.02473 51 2PY 0.01616 0.00271 -0.08056 -0.02810 0.00842 52 2PZ 0.01721 -0.01865 -0.09842 0.04603 -0.02234 53 3S 4.27805 0.15716 1.05769 0.35898 0.44507 54 3PX 0.17203 0.02302 0.05173 -0.08372 0.04735 55 3PY 1.92046 0.02863 0.68725 0.18276 0.15637 56 3PZ 0.39774 -0.11380 -0.18532 0.05330 -0.17482 57 4XX -0.24019 0.02716 0.18557 -0.02005 0.03300 58 4YY 0.16965 0.01114 0.00225 0.02495 0.00312 59 4ZZ 0.29036 -0.03093 -0.05352 0.06306 -0.02627 60 4XY 0.19865 0.02997 -0.03045 -0.01942 0.04601 61 4XZ -0.28939 -0.00033 0.04628 -0.01706 -0.03653 62 4YZ 0.07341 -0.02842 -0.12954 0.04429 -0.04050 63 6 H 1S -0.11633 -0.02554 0.04140 -0.01882 -0.02167 64 2S 0.44622 0.01619 0.11994 0.05353 0.03662 65 7 C 1S -0.03527 -0.00442 0.01176 -0.00772 -0.00607 66 2S -0.21500 -0.04652 0.27631 -0.03908 0.02152 67 2PX 0.06088 0.00917 -0.05048 0.01275 -0.01708 68 2PY 0.12116 0.01041 -0.04001 0.01736 -0.00858 69 2PZ -0.20592 -0.00079 -0.06667 -0.02575 -0.00319 70 3S 2.28202 0.12237 -0.19890 0.33545 0.04035 71 3PX 0.34292 -0.03117 0.49670 -0.02475 0.05187 72 3PY 0.21160 0.01814 -0.04642 -0.02013 0.04512 73 3PZ -0.97222 -0.04512 0.40335 -0.15959 0.01754 74 4XX -0.01245 -0.00321 -0.06125 -0.01235 -0.01494 75 4YY -0.35552 -0.00798 0.13328 -0.04040 -0.02506 76 4ZZ 0.36194 0.01959 -0.14072 0.04832 0.00301 77 4XY 0.04703 0.00772 -0.04531 0.00382 0.02315 78 4XZ -0.17513 0.00254 0.08612 -0.02017 0.01359 79 4YZ -0.15817 -0.01573 0.03258 -0.01511 -0.01009 80 8 H 1S -0.09111 0.00564 0.11178 -0.02477 0.02017 81 2S -0.08267 -0.05622 0.10175 -0.00539 0.00219 82 9 H 1S -0.08222 -0.00716 -0.06372 -0.00164 -0.02118 83 2S -0.07242 0.01796 -0.22392 0.01489 -0.02809 84 10 C 1S 0.03529 -0.00448 -0.01176 0.00773 -0.00607 85 2S 0.21528 -0.04695 -0.27634 0.03917 0.02153 86 2PX -0.06098 0.00927 0.05052 -0.01279 -0.01703 87 2PY 0.12111 -0.01057 -0.04008 0.01736 0.00847 88 2PZ 0.20601 -0.00116 0.06663 0.02580 -0.00326 89 3S -2.28273 0.12696 0.19915 -0.33594 0.04040 90 3PX -0.34349 -0.03050 -0.49666 0.02470 0.05171 91 3PY 0.21082 -0.01828 -0.04624 -0.02011 -0.04555 92 3PZ 0.97281 -0.04682 -0.40367 0.15975 0.01711 93 4XX 0.01234 -0.00319 0.06132 0.01236 -0.01487 94 4YY 0.35575 -0.00851 -0.13331 0.04044 -0.02539 95 4ZZ -0.36217 0.02013 0.14070 -0.04840 0.00329 96 4XY 0.04687 -0.00768 -0.04527 0.00381 -0.02319 97 4XZ 0.17557 0.00231 -0.08622 0.02026 0.01344 98 4YZ -0.15764 0.01579 0.03243 -0.01511 0.01012 99 11 H 1S 0.09120 0.00542 -0.11179 0.02478 0.02011 100 2S 0.08238 -0.05644 -0.10178 0.00548 0.00215 101 12 H 1S 0.08217 -0.00737 0.06376 0.00164 -0.02114 102 2S 0.07241 0.01780 0.22398 -0.01488 -0.02798 103 13 H 1S -0.12356 0.02216 0.01169 -0.00244 0.02010 104 2S 0.42525 -0.00083 0.13493 0.01609 -0.02759 105 14 H 1S 0.12363 0.02194 -0.01167 0.00241 0.02006 106 2S -0.42540 0.00002 -0.13488 -0.01611 -0.02758 107 15 C 1S 0.00001 0.02776 0.00004 -0.00002 -0.07868 108 2S 0.00024 -0.01883 -0.00021 -0.00004 0.25228 109 2PX 0.00006 -0.05946 -0.00016 0.00003 0.29573 110 2PY 0.39065 -0.00100 0.51811 -0.34028 0.00025 111 2PZ 0.00009 0.07571 0.00037 -0.00013 -0.32695 112 3S -0.00033 -0.75747 -0.00093 0.00046 2.15176 113 3PX 0.00008 -0.00957 -0.00030 -0.00006 0.37835 114 3PY 0.38403 -0.00095 0.28907 -0.32209 0.00017 115 3PZ -0.00003 -0.03172 0.00008 -0.00005 -0.35508 116 4XX 0.00036 0.39432 0.00015 -0.00024 -0.35298 117 4YY -0.00059 -0.74231 -0.00004 0.00033 0.56649 118 4ZZ 0.00022 0.40231 0.00000 -0.00010 -0.24822 119 4XY 0.35242 -0.00063 0.39864 -0.12390 0.00005 120 4XZ -0.00014 -0.14336 0.00024 0.00008 -0.16516 121 4YZ -0.31649 0.00031 -0.32462 0.27954 0.00028 122 16 H 1S -0.00009 -0.07784 -0.00004 0.00004 0.00243 123 2S 0.00014 0.16851 0.00002 -0.00013 -0.15175 124 17 H 1S -0.00012 -0.09318 0.00000 0.00006 -0.05887 125 2S 0.00023 0.22024 0.00023 -0.00016 -0.15263 126 18 O 1S -0.02202 -0.04848 -0.03129 0.03040 0.00134 127 2S -0.42711 -0.32874 -0.85440 0.04201 0.00661 128 2PX -0.00657 -0.00129 -0.05071 -0.02993 -0.04385 129 2PY 0.00625 0.07691 -0.04198 -0.02987 0.05009 130 2PZ -0.01051 0.00315 0.01560 0.02247 0.03259 131 3S 1.35629 1.35144 2.86424 -0.44326 -0.01922 132 3PX 0.11339 0.25793 0.65456 0.17995 1.07662 133 3PY 0.45630 0.17153 0.96930 -0.06278 -0.44012 134 3PZ 0.05606 -0.12569 -0.17126 -0.15470 -0.86904 135 4XX -0.07369 0.23308 0.02370 -0.04093 0.31452 136 4YY 0.17025 -0.51174 0.23126 0.15135 -0.30365 137 4ZZ -0.09875 0.06910 -0.25492 0.07216 0.05378 138 4XY -0.11099 -0.11441 0.06513 0.43303 0.65014 139 4XZ -0.16127 -0.60800 -0.24016 0.17691 -0.18673 140 4YZ 0.13753 0.13973 0.13009 -0.28909 -0.54305 141 19 O 1S 0.02195 -0.04860 0.03126 -0.03034 0.00135 142 2S 0.42691 -0.33026 0.85376 -0.04202 0.00679 143 2PX 0.00655 -0.00125 0.05075 0.02986 -0.04386 144 2PY 0.00601 -0.07699 -0.04191 -0.02977 -0.05009 145 2PZ 0.01055 0.00304 -0.01565 -0.02244 0.03258 146 3S -1.35500 1.35674 -2.86213 0.44254 -0.01994 147 3PX -0.11303 0.25791 -0.65481 -0.17977 1.07647 148 3PY 0.45675 -0.17318 0.96813 -0.06297 0.44108 149 3PZ -0.05609 -0.12523 0.17206 0.15456 -0.86859 150 4XX 0.07434 0.23280 -0.02389 0.04081 0.31464 151 4YY -0.17180 -0.51101 -0.23125 -0.15021 -0.30443 152 4ZZ 0.09932 0.06842 0.25500 -0.07278 0.05443 153 4XY -0.11080 0.11589 0.06521 0.43280 -0.64999 154 4XZ 0.16004 -0.60862 0.23978 -0.17601 -0.18698 155 4YZ 0.13714 -0.14118 0.12951 -0.28881 0.54278 156 20 C 1S -0.02042 0.02615 -0.10187 0.01589 0.02804 157 2S -0.15171 -0.09090 -0.64229 -0.06170 -0.18661 158 2PX -0.04646 0.25699 -0.27619 -0.09536 0.32198 159 2PY 0.13877 -0.17854 -0.23363 0.28281 -0.08271 160 2PZ 0.05897 -0.16155 0.03054 0.07284 -0.22875 161 3S 1.07990 -0.61156 5.68221 -0.43194 -0.96980 162 3PX -0.11848 0.18974 -0.75590 -0.02153 0.37033 163 3PY -0.03032 -0.16138 -2.30623 0.29622 -0.32762 164 3PZ 0.50540 -0.19818 1.89422 0.01287 -0.33085 165 4XX 0.21057 -0.03771 -0.18607 0.23083 -0.22126 166 4YY -0.32752 -0.04463 0.47824 -0.55682 0.21590 167 4ZZ 0.03546 0.09109 -0.11957 0.30788 -0.07965 168 4XY -0.04289 0.25652 -0.00746 0.44713 0.13225 169 4XZ -0.00895 0.18790 -0.42134 -0.10614 0.37883 170 4YZ 0.05424 -0.18901 -0.38932 -0.50494 -0.10487 171 21 H 1S 0.04889 -0.02793 -0.25006 -0.27591 0.05029 172 2S -0.04025 0.05107 0.71623 0.10416 0.01786 173 22 C 1S 0.02045 0.02609 0.10186 -0.01591 0.02805 174 2S 0.15110 -0.09171 0.64207 0.06162 -0.18673 175 2PX 0.04701 0.25694 0.27620 0.09530 0.32211 176 2PY 0.13899 0.17848 -0.23335 0.28272 0.08279 177 2PZ -0.05920 -0.16145 -0.03086 -0.07254 -0.22885 178 3S -1.08051 -0.60769 -5.68203 0.43227 -0.97081 179 3PX 0.11865 0.18914 0.75598 0.02153 0.37015 180 3PY -0.02906 0.16209 -2.30509 0.29613 0.32752 181 3PZ -0.50526 -0.19622 -1.89632 -0.01262 -0.33081 182 4XX -0.21049 -0.03696 0.18637 -0.23078 -0.22100 183 4YY 0.32742 -0.04551 -0.47787 0.55757 0.21534 184 4ZZ -0.03528 0.09111 0.11894 -0.30874 -0.07951 185 4XY -0.04336 -0.25592 -0.00802 0.44754 -0.13279 186 4XZ 0.00910 0.18764 0.42157 0.10660 0.37886 187 4YZ 0.05501 0.18845 -0.39000 -0.50437 0.10515 188 23 H 1S -0.04890 -0.02750 0.25034 0.27613 0.05039 189 2S 0.04060 0.05105 -0.71675 -0.10432 0.01780 176 177 178 179 180 V V V V V Eigenvalues -- 2.94455 3.10579 3.13114 4.00618 4.10568 1 1 C 1S 0.00270 0.00736 -0.05160 0.01869 -0.02584 2 2S -0.22318 0.37743 -0.10016 -0.25474 0.57883 3 2PX -0.21134 -0.01224 0.17927 0.02143 -0.05980 4 2PY 0.14401 -0.05430 -0.05543 0.00598 -0.00027 5 2PZ 0.24009 0.02621 -0.11043 -0.02749 0.03782 6 3S -0.36150 -0.85243 1.91446 0.29321 -1.23177 7 3PX -0.85892 0.08792 0.11759 0.05167 0.08973 8 3PY -0.03582 0.47488 -0.86070 -0.18216 0.81108 9 3PZ 1.12971 -0.03563 0.21872 -0.07169 -0.20507 10 4XX -0.15748 -0.07182 0.09830 0.13839 -0.25968 11 4YY -0.04259 -0.11061 -0.46036 0.10314 -0.19970 12 4ZZ 0.17111 0.02632 0.34362 0.09647 -0.23114 13 4XY 0.39071 -0.01004 0.01714 -0.03130 0.01397 14 4XZ 0.17285 -0.07756 -0.44721 -0.01491 0.08644 15 4YZ -0.46128 0.01145 0.00023 0.04409 0.00815 16 2 H 1S 0.03106 0.04424 0.20520 -0.01766 0.00150 17 2S 0.00281 -0.14010 0.04754 0.08727 -0.23744 18 3 C 1S -0.00100 -0.00434 0.05712 -0.03379 0.00922 19 2S 0.02726 -0.22679 -0.08187 0.31103 -0.39764 20 2PX -0.17685 0.01770 0.08605 0.02377 -0.02793 21 2PY 0.40572 -0.01743 0.07897 -0.03269 -0.02155 22 2PZ 0.16373 0.00507 -0.04909 -0.03625 0.03551 23 3S -0.11110 1.02717 -2.10610 -0.19039 1.45204 24 3PX -0.68086 -0.37051 0.61983 0.12064 -0.55501 25 3PY 1.46848 -0.34305 0.58858 -0.03464 -0.60855 26 3PZ 0.46050 0.21206 -0.71461 -0.05124 0.45530 27 4XX 0.35305 0.04136 0.14008 -0.18810 0.15117 28 4YY -0.64487 0.00422 -0.38740 -0.14232 0.22224 29 4ZZ 0.26151 0.05627 0.35596 -0.15358 0.10132 30 4XY -0.27713 0.13565 0.55062 0.01524 -0.01976 31 4XZ -0.38732 -0.03618 0.02821 0.03915 -0.07222 32 4YZ 0.30983 -0.08239 -0.45059 -0.01223 0.04285 33 4 C 1S 0.00099 0.00433 -0.05714 -0.03378 -0.00861 34 2S -0.02747 0.22686 0.08192 0.31065 0.39334 35 2PX 0.17670 -0.01772 -0.08615 0.02374 0.02798 36 2PY 0.40585 -0.01745 0.07870 0.03275 -0.02162 37 2PZ -0.16359 -0.00502 0.04924 -0.03623 -0.03561 38 3S 0.11100 -1.02709 2.10654 -0.18910 -1.45293 39 3PX 0.68016 0.37055 -0.62013 0.12000 0.55499 40 3PY 1.46927 -0.34278 0.58797 0.03488 -0.60811 41 3PZ -0.45968 -0.21231 0.71522 -0.05076 -0.45551 42 4XX -0.35274 -0.04149 -0.14055 -0.18792 -0.14873 43 4YY 0.64445 -0.00408 0.38831 -0.14219 -0.22006 44 4ZZ -0.26138 -0.05639 -0.35647 -0.15347 -0.09891 45 4XY -0.27771 0.13562 0.55052 -0.01527 -0.01982 46 4XZ 0.38708 0.03626 -0.02781 0.03908 0.07218 47 4YZ 0.31064 -0.08238 -0.45025 0.01224 0.04285 48 5 C 1S -0.00269 -0.00733 0.05162 0.01874 0.02636 49 2S 0.22322 -0.37751 0.10008 -0.25478 -0.58212 50 2PX 0.21127 0.01233 -0.17931 0.02142 0.05972 51 2PY 0.14429 -0.05428 -0.05567 -0.00593 -0.00035 52 2PZ -0.24011 -0.02616 0.11048 -0.02748 -0.03782 53 3S 0.36148 0.85204 -1.91514 0.29197 1.23034 54 3PX 0.85904 -0.08798 -0.11717 0.05138 -0.09022 55 3PY -0.03480 0.47468 -0.86100 0.18153 0.81116 56 3PZ -1.12985 0.03582 -0.21922 -0.07135 0.20559 57 4XX 0.15705 0.07167 -0.09817 0.13843 0.26144 58 4YY 0.04349 0.11078 0.46048 0.10334 0.20183 59 4ZZ -0.17152 -0.02621 -0.34382 0.09657 0.23292 60 4XY 0.39095 -0.01016 0.01661 0.03129 0.01394 61 4XZ -0.17225 0.07758 0.44754 -0.01482 -0.08629 62 4YZ -0.46134 0.01158 0.00108 -0.04407 0.00802 63 6 H 1S -0.03110 -0.04432 -0.20525 -0.01770 -0.00178 64 2S -0.00283 0.14009 -0.04764 0.08710 0.23808 65 7 C 1S 0.00107 0.00691 0.03688 0.06644 -0.01590 66 2S -0.06632 0.19567 -0.03005 -0.46029 -0.06987 67 2PX -0.03436 -0.02770 -0.02559 0.01901 0.03801 68 2PY -0.12637 0.00896 -0.05810 0.02751 0.01922 69 2PZ 0.12787 -0.05870 0.14377 0.00925 -0.03082 70 3S -0.24481 -0.11498 -1.19716 -0.20595 0.86879 71 3PX -0.09363 0.34140 -0.16172 -0.12584 0.03438 72 3PY -0.72628 0.15693 0.02040 -0.03474 -0.17285 73 3PZ 0.55343 0.09813 0.32345 0.00239 -0.47725 74 4XX -0.01166 -0.01182 0.20099 0.28846 -0.05125 75 4YY 0.36515 -0.06428 0.00072 0.24053 -0.00033 76 4ZZ -0.34536 -0.00603 -0.07831 0.24831 0.04320 77 4XY -0.04035 -0.02394 -0.06229 0.00049 -0.00708 78 4XZ 0.11549 0.00295 -0.01361 0.02082 -0.06507 79 4YZ 0.10611 0.03790 0.31207 0.00149 -0.01846 80 8 H 1S 0.01111 0.03980 -0.04590 -0.01855 -0.10082 81 2S -0.00863 0.10167 0.09743 -0.03423 0.14569 82 9 H 1S 0.00177 -0.03760 0.01602 -0.02329 0.01820 83 2S 0.00281 -0.13849 0.07831 0.11732 0.06041 84 10 C 1S -0.00107 -0.00690 -0.03691 0.06647 0.01645 85 2S 0.06641 -0.19558 0.03011 -0.46065 0.06650 86 2PX 0.03448 0.02768 0.02569 0.01904 -0.03803 87 2PY -0.12627 0.00894 -0.05809 -0.02750 0.01917 88 2PZ -0.12799 0.05869 -0.14389 0.00923 0.03093 89 3S 0.24506 0.11499 1.19755 -0.20553 -0.87046 90 3PX 0.09386 -0.34134 0.16192 -0.12593 -0.03456 91 3PY -0.72606 0.15690 0.02064 0.03497 -0.17306 92 3PZ -0.55389 -0.09811 -0.32359 0.00220 0.47691 93 4XX 0.01175 0.01181 -0.20105 0.28864 0.05339 94 4YY -0.36534 0.06425 -0.00109 0.24072 0.00221 95 4ZZ 0.34543 0.00603 0.07864 0.24846 -0.04113 96 4XY -0.04025 -0.02399 -0.06245 -0.00049 -0.00707 97 4XZ -0.11571 -0.00297 0.01332 0.02080 0.06518 98 4YZ 0.10560 0.03795 0.31212 -0.00153 -0.01854 99 11 H 1S -0.01116 -0.03978 0.04589 -0.01864 0.10061 100 2S 0.00855 -0.10163 -0.09740 -0.03422 -0.14525 101 12 H 1S -0.00176 0.03760 -0.01600 -0.02330 -0.01844 102 2S -0.00280 0.13846 -0.07832 0.11741 -0.05974 103 13 H 1S -0.00028 -0.07471 -0.29564 0.03219 0.00468 104 2S -0.02802 0.12662 -0.07929 -0.03827 0.21936 105 14 H 1S 0.00034 0.07470 0.29568 0.03217 -0.00498 106 2S 0.02806 -0.12663 0.07933 -0.03809 -0.21883 107 15 C 1S 0.00002 -0.00001 0.00000 -0.11844 -0.00014 108 2S -0.00008 0.00000 -0.00001 0.95163 0.00069 109 2PX -0.00009 0.00003 -0.00001 -0.13759 -0.00001 110 2PY -0.14717 -0.36032 0.02409 -0.00004 0.06090 111 2PZ 0.00003 -0.00012 0.00000 0.11876 0.00008 112 3S -0.00054 0.00007 0.00001 -2.06008 0.00073 113 3PX 0.00002 0.00003 0.00006 -0.55642 0.00001 114 3PY -0.11067 -0.80247 0.11860 -0.00029 0.41048 115 3PZ 0.00012 -0.00036 0.00007 0.60125 -0.00001 116 4XX 0.00007 0.00001 0.00000 -0.55722 -0.00051 117 4YY -0.00017 -0.00022 0.00003 -0.37555 -0.00061 118 4ZZ 0.00009 0.00018 -0.00002 -0.55298 -0.00046 119 4XY -0.09556 -0.36569 0.03370 -0.00001 -0.04188 120 4XZ 0.00001 -0.00016 0.00001 0.05096 -0.00007 121 4YZ 0.09442 0.34630 -0.03867 0.00005 0.11124 122 16 H 1S 0.00003 0.00000 0.00001 0.22760 0.00003 123 2S 0.00009 -0.00004 0.00003 0.00602 -0.00019 124 17 H 1S 0.00000 0.00001 -0.00001 0.22974 0.00006 125 2S 0.00002 0.00003 -0.00001 -0.03667 -0.00014 126 18 O 1S 0.00778 0.00147 -0.00815 -0.38214 -0.40009 127 2S 0.14691 -0.41001 0.13690 -0.38926 -0.57614 128 2PX -0.00760 0.00746 0.00147 -0.05579 -0.07603 129 2PY 0.00946 0.02960 -0.00261 -0.13501 -0.17066 130 2PZ 0.00772 -0.00940 0.00617 0.02055 0.00403 131 3S -0.59148 1.45547 -0.41058 4.65251 5.24290 132 3PX -0.06292 1.36950 -0.28367 0.18017 0.81913 133 3PY -0.20462 -0.03338 -0.06806 0.95523 0.82564 134 3PZ -0.02805 -0.98130 0.16714 -0.01565 -0.39201 135 4XX -0.00163 0.50020 -0.12371 -1.23295 -1.20370 136 4YY -0.04070 -0.38727 0.02798 -1.13364 -1.25953 137 4ZZ 0.04658 0.13360 -0.04528 -1.29764 -1.35602 138 4XY 0.04388 0.42516 -0.07252 -0.03983 0.14545 139 4XZ 0.02112 -0.40023 0.06614 -0.08290 -0.23265 140 4YZ -0.07259 -0.38094 0.05813 0.08587 -0.07043 141 19 O 1S -0.00778 -0.00148 0.00815 -0.38230 0.40000 142 2S -0.14677 0.41021 -0.13691 -0.38945 0.57608 143 2PX 0.00765 -0.00737 -0.00148 -0.05582 0.07592 144 2PY 0.00952 0.02956 -0.00260 0.13504 -0.17061 145 2PZ -0.00772 0.00937 -0.00617 0.02064 -0.00402 146 3S 0.59115 -1.45563 0.41058 4.65434 -5.24182 147 3PX 0.06218 -1.36980 0.28373 0.18063 -0.81935 148 3PY -0.20485 -0.03424 -0.06791 -0.95546 0.82510 149 3PZ 0.02842 0.98112 -0.16714 -0.01650 0.39246 150 4XX 0.00138 -0.50051 0.12374 -1.23333 1.20310 151 4YY 0.04102 0.38781 -0.02809 -1.13406 1.25950 152 4ZZ -0.04676 -0.13387 0.04527 -1.29826 1.35559 153 4XY 0.04424 0.42480 -0.07247 0.03981 0.14551 154 4XZ -0.02087 0.40054 -0.06619 -0.08303 0.23296 155 4YZ -0.07282 -0.38034 0.05805 -0.08570 -0.07058 156 20 C 1S 0.01521 -0.05499 0.02325 -0.01594 0.08321 157 2S 0.20105 -0.14386 0.05619 0.24773 -0.77254 158 2PX 0.01427 -0.40493 0.06202 0.05293 -0.15505 159 2PY 0.06657 0.23571 -0.04006 -0.04193 -0.10373 160 2PZ 0.03124 0.19922 -0.03817 -0.00443 0.06216 161 3S -1.13237 2.85811 -1.07843 -0.87317 2.53894 162 3PX 0.19100 -1.00622 0.26798 0.33974 -1.11901 163 3PY 0.49005 -0.28882 0.34441 -0.07250 -0.49244 164 3PZ -0.48567 1.49311 -0.47333 -0.33724 1.34321 165 4XX 0.03895 0.30787 -0.04786 -0.04430 0.40711 166 4YY -0.12593 -0.24523 0.04011 -0.07736 0.50599 167 4ZZ 0.00492 -0.00948 0.03492 -0.05345 0.37653 168 4XY 0.02552 -0.44125 0.06516 -0.08589 0.01247 169 4XZ 0.03130 -0.47099 0.07902 0.05437 -0.12131 170 4YZ -0.01461 0.33430 -0.07163 0.06449 -0.03960 171 21 H 1S -0.01800 0.14795 -0.05668 0.08760 -0.07031 172 2S -0.14514 0.20828 -0.09810 -0.04070 0.40010 173 22 C 1S -0.01523 0.05494 -0.02325 -0.01584 -0.08258 174 2S -0.20077 0.14349 -0.05604 0.24691 0.76804 175 2PX -0.01450 0.40495 -0.06204 0.05283 0.15483 176 2PY 0.06653 0.23596 -0.04006 0.04199 -0.10388 177 2PZ -0.03100 -0.19920 0.03818 -0.00432 -0.06218 178 3S 1.13296 -2.85742 1.07836 -0.87261 -2.54046 179 3PX -0.19121 1.00619 -0.26795 0.33945 1.11929 180 3PY 0.48939 -0.28785 0.34392 0.07265 -0.49139 181 3PZ 0.48615 -1.49317 0.47350 -0.33703 -1.34375 182 4XX -0.03885 -0.30767 0.04778 -0.04382 -0.40427 183 4YY 0.12580 0.24474 -0.04006 -0.07678 -0.50357 184 4ZZ -0.00491 0.00971 -0.03499 -0.05305 -0.37402 185 4XY 0.02573 -0.44166 0.06523 0.08596 0.01239 186 4XZ -0.03159 0.47058 -0.07895 0.05441 0.12128 187 4YZ -0.01452 0.33452 -0.07163 -0.06463 -0.03976 188 23 H 1S 0.01792 -0.14797 0.05665 0.08760 0.07001 189 2S 0.14514 -0.20847 0.09809 -0.04077 -0.39978 181 182 183 184 185 V V V V V Eigenvalues -- 4.12768 4.25201 4.26811 4.36204 4.37021 1 1 C 1S -0.10994 -0.06744 -0.02803 -0.12732 0.19347 2 2S 0.69686 0.34272 0.06251 0.55922 -0.67527 3 2PX 0.05130 -0.09099 0.03144 0.00735 -0.09422 4 2PY -0.04689 0.05449 -0.00649 0.02423 -0.04391 5 2PZ -0.00550 0.10237 -0.00141 0.01733 0.02711 6 3S 0.23576 0.50281 0.05763 0.68214 -1.49438 7 3PX 0.03921 0.16183 -0.10903 -0.07499 -0.08048 8 3PY -0.00372 -0.15485 -0.10822 -0.10339 0.70474 9 3PZ -0.03985 -0.19935 0.06651 -0.13897 -0.01774 10 4XX -0.38404 -0.31938 -0.04998 -0.40278 0.61175 11 4YY -0.43528 -0.27921 -0.10347 -0.49560 0.60374 12 4ZZ -0.33249 -0.22090 -0.01374 -0.40709 0.54794 13 4XY -0.03493 0.07460 0.01690 0.03133 0.05358 14 4XZ -0.07312 0.04752 -0.02936 0.03598 0.13784 15 4YZ -0.00692 -0.09561 -0.01782 -0.00657 -0.01173 16 2 H 1S 0.06192 0.03230 0.03188 0.04777 -0.07614 17 2S -0.09613 -0.01853 0.01566 -0.11182 -0.06963 18 3 C 1S -0.19900 0.26100 -0.08418 -0.04573 0.23408 19 2S 1.35919 -1.42368 0.52337 0.31199 -1.44019 20 2PX 0.01077 -0.10549 0.01626 -0.01661 -0.05139 21 2PY -0.05861 0.05467 -0.03038 0.00808 -0.17040 22 2PZ 0.00897 0.06994 0.00816 0.04118 0.01020 23 3S 0.35860 -1.13001 0.30622 -0.08024 -0.43310 24 3PX 0.04214 0.24740 -0.00195 0.07964 -0.22235 25 3PY 0.01974 -0.03252 0.08967 -0.01349 0.12363 26 3PZ -0.06931 -0.16163 -0.04689 -0.08715 0.35795 27 4XX -0.78677 1.01474 -0.31814 -0.15188 0.89792 28 4YY -0.73345 0.88752 -0.30541 -0.16503 1.13790 29 4ZZ -0.78792 1.02384 -0.33774 -0.17441 0.89959 30 4XY 0.00310 -0.02555 0.00041 -0.02787 -0.02975 31 4XZ 0.01724 -0.02813 0.01096 -0.00841 -0.00813 32 4YZ 0.00196 0.03105 0.00874 0.04187 -0.00203 33 4 C 1S -0.19906 0.26107 -0.08425 -0.04517 -0.23408 34 2S 1.36076 -1.42411 0.52382 0.30852 1.44031 35 2PX 0.01083 -0.10547 0.01624 -0.01673 0.05127 36 2PY 0.05849 -0.05471 0.03032 -0.00770 -0.17049 37 2PZ 0.00890 0.06995 0.00818 0.04120 -0.01009 38 3S 0.35383 -1.13039 0.30663 -0.08073 0.43195 39 3PX 0.04399 0.24738 -0.00187 0.07892 0.22265 40 3PY -0.02188 0.03269 -0.08925 0.01351 0.12407 41 3PZ -0.07080 -0.16177 -0.04695 -0.08610 -0.35831 42 4XX -0.78738 1.01499 -0.31842 -0.14977 -0.89772 43 4YY -0.73442 0.88791 -0.30574 -0.16222 -1.13788 44 4ZZ -0.78836 1.02411 -0.33802 -0.17226 -0.89953 45 4XY -0.00321 0.02563 -0.00042 0.02794 -0.02949 46 4XZ 0.01750 -0.02810 0.01095 -0.00839 0.00801 47 4YZ -0.00175 -0.03117 -0.00870 -0.04185 -0.00236 48 5 C 1S -0.10988 -0.06738 -0.02810 -0.12676 -0.19415 49 2S 0.69527 0.34241 0.06304 0.55731 0.67882 50 2PX 0.05149 -0.09102 0.03145 0.00717 0.09421 51 2PY 0.04695 -0.05459 0.00651 -0.02409 -0.04403 52 2PZ -0.00564 0.10241 -0.00142 0.01739 -0.02712 53 3S 0.23976 0.50280 0.05763 0.67759 1.49840 54 3PX 0.03871 0.16187 -0.10879 -0.07515 0.07991 55 3PY 0.00636 0.15509 0.10794 0.10126 0.70529 56 3PZ -0.03911 -0.19921 0.06631 -0.13897 0.01795 57 4XX -0.38335 -0.31910 -0.05026 -0.40101 -0.61429 58 4YY -0.43471 -0.27917 -0.10380 -0.49390 -0.60631 59 4ZZ -0.33185 -0.22060 -0.01405 -0.40552 -0.55051 60 4XY 0.03501 -0.07468 -0.01685 -0.03147 0.05350 61 4XZ -0.07345 0.04741 -0.02938 0.03629 -0.13761 62 4YZ 0.00684 0.09566 0.01768 0.00651 -0.01184 63 6 H 1S 0.06190 0.03228 0.03192 0.04756 0.07631 64 2S -0.09535 -0.01847 0.01551 -0.11213 0.06908 65 7 C 1S -0.14568 -0.21544 -0.11496 -0.13190 0.11911 66 2S 0.90805 1.08773 0.64858 0.60661 -0.82001 67 2PX 0.00345 -0.01855 0.01037 0.04727 -0.01346 68 2PY -0.02241 -0.00013 -0.01533 0.01494 -0.03977 69 2PZ -0.01946 0.03379 0.03520 0.03763 -0.02208 70 3S 0.48882 0.94671 0.35408 0.53357 0.07860 71 3PX -0.01732 0.02362 -0.07082 -0.18602 0.21809 72 3PY 0.06742 0.06725 0.01885 0.02687 -0.13372 73 3PZ 0.08520 -0.04617 0.02141 -0.07389 -0.30267 74 4XX -0.57876 -0.82278 -0.44249 -0.48506 0.48332 75 4YY -0.50065 -0.70322 -0.39499 -0.42734 0.56227 76 4ZZ -0.56896 -0.80099 -0.46462 -0.45642 0.46912 77 4XY 0.00707 -0.00234 -0.00012 -0.00628 -0.01885 78 4XZ -0.00286 -0.01462 0.01212 -0.01369 0.02754 79 4YZ -0.01477 -0.01440 -0.00122 -0.04843 0.03762 80 8 H 1S 0.06178 0.06897 0.03409 0.02835 -0.03714 81 2S -0.18175 -0.21781 -0.14873 -0.26779 0.21378 82 9 H 1S 0.05456 0.05956 0.04204 0.05733 -0.08174 83 2S -0.17670 -0.22831 -0.07716 -0.01585 0.14879 84 10 C 1S -0.14564 -0.21546 -0.11492 -0.13152 -0.11922 85 2S 0.90830 1.08798 0.64815 0.60402 0.82029 86 2PX 0.00330 -0.01855 0.01041 0.04725 0.01364 87 2PY 0.02249 0.00012 0.01531 -0.01484 -0.03985 88 2PZ -0.01936 0.03378 0.03520 0.03756 0.02207 89 3S 0.48611 0.94656 0.35432 0.53370 -0.07872 90 3PX -0.01726 0.02349 -0.07105 -0.18545 -0.21885 91 3PY -0.06799 -0.06738 -0.01890 -0.02649 -0.13389 92 3PZ 0.08680 -0.04602 0.02103 -0.07495 0.30256 93 4XX -0.57860 -0.82286 -0.44231 -0.48349 -0.48364 94 4YY -0.50073 -0.70333 -0.39477 -0.42560 -0.56263 95 4ZZ -0.56911 -0.80113 -0.46437 -0.45491 -0.46924 96 4XY -0.00711 0.00233 0.00011 0.00633 -0.01885 97 4XZ -0.00265 -0.01461 0.01207 -0.01367 -0.02763 98 4YZ 0.01474 0.01446 0.00129 0.04833 0.03778 99 11 H 1S 0.06214 0.06899 0.03400 0.02821 0.03718 100 2S -0.18223 -0.21796 -0.14875 -0.26718 -0.21437 101 12 H 1S 0.05444 0.05959 0.04206 0.05712 0.08185 102 2S -0.17696 -0.22838 -0.07702 -0.01536 -0.14852 103 13 H 1S 0.08718 -0.09948 0.02915 0.04039 -0.06153 104 2S -0.18537 0.14614 -0.11995 -0.09093 0.28241 105 14 H 1S 0.08717 -0.09952 0.02919 0.04024 0.06161 106 2S -0.18615 0.14617 -0.11995 -0.09016 -0.28255 107 15 C 1S 0.06727 -0.05220 -0.40605 0.21142 0.00025 108 2S -0.25850 0.36758 2.24916 -1.34909 -0.00164 109 2PX -0.00836 -0.05102 -0.11172 0.04488 0.00003 110 2PY 0.00011 -0.00001 -0.00006 0.00003 0.00149 111 2PZ 0.00500 0.06333 0.10705 -0.04126 -0.00006 112 3S -0.67797 -0.51413 2.05250 -1.32766 -0.00176 113 3PX -0.13166 -0.20276 0.09273 0.02964 0.00008 114 3PY 0.00064 -0.00005 -0.00001 0.00031 -0.14470 115 3PZ 0.09206 0.13830 -0.02566 -0.04805 0.00002 116 4XX 0.21291 -0.22231 -1.53802 0.88425 0.00104 117 4YY 0.23209 -0.21066 -1.73885 0.98637 0.00124 118 4ZZ 0.22402 -0.24154 -1.56266 0.85024 0.00101 119 4XY -0.00008 -0.00002 -0.00001 0.00001 0.00712 120 4XZ 0.03893 0.03602 0.03275 -0.07872 -0.00010 121 4YZ 0.00019 0.00002 -0.00006 0.00007 -0.00641 122 16 H 1S 0.00423 0.05859 0.08718 -0.02326 0.00001 123 2S 0.07091 -0.04012 -0.42390 0.27721 0.00039 124 17 H 1S 0.00028 0.06922 0.08072 -0.02110 -0.00002 125 2S 0.12993 0.03799 -0.44936 0.33219 0.00033 126 18 O 1S -0.01962 -0.09701 0.06211 -0.11356 0.05505 127 2S -0.04299 -0.20528 -0.03614 -0.09097 0.03439 128 2PX 0.03435 0.00232 -0.04230 -0.04611 0.02261 129 2PY -0.00387 -0.02749 0.05066 -0.07977 0.03092 130 2PZ -0.03321 -0.00124 0.03424 0.01608 -0.02036 131 3S 0.28574 1.47899 -0.67425 1.52619 -0.68244 132 3PX 0.02262 0.14850 -0.04649 0.11358 0.04092 133 3PY 0.10550 0.36476 0.07393 0.10075 -0.06029 134 3PZ 0.01780 -0.05699 0.08281 0.00388 0.00976 135 4XX -0.00610 -0.26631 0.16923 -0.44069 0.23174 136 4YY -0.07314 -0.25382 0.41454 -0.46477 0.18793 137 4ZZ -0.03740 -0.31346 0.17552 -0.43558 0.19834 138 4XY 0.04974 0.01903 -0.14329 0.01997 0.03241 139 4XZ -0.06924 -0.07567 -0.01359 0.13466 -0.04355 140 4YZ -0.02839 0.01126 0.14882 -0.02474 -0.02480 141 19 O 1S -0.01823 -0.09694 0.06211 -0.11334 -0.05547 142 2S -0.04090 -0.20513 -0.03612 -0.09076 -0.03479 143 2PX 0.03461 0.00231 -0.04229 -0.04599 -0.02278 144 2PY 0.00332 0.02747 -0.05071 0.07962 0.03113 145 2PZ -0.03320 -0.00120 0.03420 0.01604 0.02045 146 3S 0.26727 1.47788 -0.67428 1.52335 0.68799 147 3PX 0.01958 0.14831 -0.04648 0.11367 -0.04034 148 3PY -0.10258 -0.36450 -0.07400 -0.10047 -0.06067 149 3PZ 0.01920 -0.05707 0.08276 0.00381 -0.00999 150 4XX -0.00196 -0.26610 0.16920 -0.43980 -0.23326 151 4YY -0.06883 -0.25360 0.41476 -0.46402 -0.18949 152 4ZZ -0.03269 -0.31328 0.17535 -0.43470 -0.19991 153 4XY -0.04915 -0.01892 0.14327 -0.02016 0.03235 154 4XZ -0.06841 -0.07559 -0.01350 0.13449 0.04389 155 4YZ 0.02807 -0.01127 -0.14862 0.02484 -0.02475 156 20 C 1S -0.19109 -0.07307 0.14496 0.25560 0.11832 157 2S 1.22842 0.54279 -0.63294 -1.30812 -0.92952 158 2PX 0.05183 0.01529 -0.00531 -0.01093 -0.03722 159 2PY -0.06995 -0.06633 -0.00620 0.03783 -0.08650 160 2PZ -0.03574 -0.00414 0.04876 0.08637 0.03198 161 3S 0.47191 -0.12300 -0.41128 -1.23870 -0.31826 162 3PX -0.05394 0.27393 -0.01869 -0.02073 0.32898 163 3PY 0.03690 0.04769 0.18470 -0.09200 -0.03866 164 3PZ 0.00019 -0.29353 -0.16529 -0.24569 0.02315 165 4XX -0.77577 -0.32371 0.50627 0.99631 0.56102 166 4YY -0.69039 -0.27516 0.44661 0.87185 0.64184 167 4ZZ -0.76163 -0.32102 0.52651 0.98143 0.52097 168 4XY 0.01174 0.00352 -0.02672 -0.04979 -0.03229 169 4XZ 0.01744 0.06136 0.00865 -0.06508 -0.00601 170 4YZ 0.00489 -0.02028 -0.00701 -0.00408 -0.00784 171 21 H 1S 0.09929 0.01258 -0.08134 -0.07082 -0.08961 172 2S -0.18620 -0.17303 0.01677 0.20788 0.13764 173 22 C 1S -0.19147 -0.07316 0.14499 0.25600 -0.11758 174 2S 1.23177 0.54341 -0.63309 -1.31129 0.92591 175 2PX 0.05245 0.01536 -0.00531 -0.01102 0.03725 176 2PY 0.06955 0.06626 0.00617 -0.03761 -0.08661 177 2PZ -0.03594 -0.00414 0.04879 0.08648 -0.03184 178 3S 0.46299 -0.12338 -0.41165 -1.24001 0.31401 179 3PX -0.04990 0.27439 -0.01852 -0.01968 -0.32889 180 3PY -0.03862 -0.04760 -0.18489 0.09219 -0.03795 181 3PZ -0.00474 -0.29387 -0.16544 -0.24564 -0.02389 182 4XX -0.77758 -0.32410 0.50641 0.99827 -0.55817 183 4YY -0.69264 -0.27565 0.44671 0.87406 -0.63932 184 4ZZ -0.76329 -0.32135 0.52662 0.98321 -0.51819 185 4XY -0.01169 -0.00358 0.02669 0.04991 -0.03213 186 4XZ 0.01792 0.06144 0.00866 -0.06509 0.00585 187 4YZ -0.00494 0.02033 0.00693 0.00391 -0.00795 188 23 H 1S 0.09959 0.01260 -0.08133 -0.07105 0.08956 189 2S -0.18771 -0.17316 0.01666 0.20830 -0.13683 186 187 188 189 V V V V Eigenvalues -- 4.44855 4.48938 4.64964 4.87450 1 1 C 1S -0.31035 0.01788 -0.06341 -0.39731 2 2S 1.68155 -0.21006 0.63614 0.86918 3 2PX -0.01691 0.06179 -0.02298 0.03915 4 2PY 0.09741 -0.04329 0.02359 0.23821 5 2PZ 0.00163 -0.06095 0.02876 0.00258 6 3S 2.08555 -0.18264 0.58320 5.57632 7 3PX -0.10558 -0.23117 0.07574 -0.02189 8 3PY -0.20680 0.16630 -0.01717 -2.17148 9 3PZ 0.09623 0.15225 0.18154 0.16617 10 4XX -1.20540 0.20836 -0.35274 -1.24829 11 4YY -1.18958 0.11303 -0.29774 -1.23885 12 4ZZ -1.30397 0.06177 -0.44371 -1.26344 13 4XY 0.03519 -0.04979 -0.04075 0.05445 14 4XZ 0.10793 -0.04987 0.03864 0.08157 15 4YZ 0.01156 0.09010 0.02066 -0.02979 16 2 H 1S 0.05468 -0.03354 0.00483 0.08319 17 2S -0.30005 -0.04575 -0.07311 0.13413 18 3 C 1S 0.04250 -0.24226 0.03734 0.11018 19 2S -0.21063 1.19057 -0.29990 -0.33645 20 2PX -0.09751 0.08952 -0.01816 -0.05848 21 2PY 0.08034 0.11207 -0.02018 0.02652 22 2PZ 0.08305 -0.06556 0.01300 0.07660 23 3S -0.59356 2.23845 -0.13838 -3.99555 24 3PX 0.15472 -0.42223 -0.08801 1.25030 25 3PY -0.05407 -0.47978 -0.09270 0.81503 26 3PZ -0.11870 0.33633 0.07171 -1.24634 27 4XX 0.21808 -0.88267 0.17567 0.40013 28 4YY 0.18206 -1.09676 0.25473 0.47284 29 4ZZ 0.22360 -0.90403 0.16782 0.40650 30 4XY -0.10501 0.05606 -0.05227 -0.12983 31 4XZ -0.07644 0.02447 -0.04127 -0.07586 32 4YZ 0.07629 -0.05273 -0.00123 0.11043 33 4 C 1S 0.04314 0.24209 -0.03732 -0.11024 34 2S -0.21400 -1.18979 0.29983 0.33665 35 2PX -0.09766 -0.08935 0.01811 0.05851 36 2PY -0.08006 0.11210 -0.02021 0.02661 37 2PZ 0.08313 0.06551 -0.01297 -0.07670 38 3S -0.59767 -2.23724 0.13776 3.99631 39 3PX 0.15507 0.42200 0.08815 -1.25061 40 3PY 0.05315 -0.47940 -0.09241 0.81380 41 3PZ -0.11887 -0.33638 -0.07177 1.24731 42 4XX 0.22029 0.88192 -0.17557 -0.40028 43 4YY 0.18525 1.09622 -0.25471 -0.47328 44 4ZZ 0.22593 0.90324 -0.16767 -0.40657 45 4XY 0.10522 0.05585 -0.05220 -0.12982 46 4XZ -0.07636 -0.02430 0.04117 0.07576 47 4YZ -0.07644 -0.05252 -0.00132 0.11045 48 5 C 1S -0.31008 -0.01746 0.06316 0.39734 49 2S 1.68116 0.20767 -0.63477 -0.86973 50 2PX -0.01707 -0.06179 0.02305 -0.03937 51 2PY -0.09745 -0.04321 0.02357 0.23828 52 2PZ 0.00168 0.06094 -0.02866 -0.00256 53 3S 2.08368 0.17973 -0.58168 -5.57624 54 3PX -0.10525 0.23118 -0.07557 0.02244 55 3PY 0.20633 0.16620 -0.01721 -2.17190 56 3PZ 0.09631 -0.15255 -0.18171 -0.16736 57 4XX -1.20485 -0.20654 0.35168 1.24874 58 4YY -1.18889 -0.11151 0.29673 1.23898 59 4ZZ -1.30341 -0.05990 0.44271 1.26368 60 4XY -0.03532 -0.04979 -0.04073 0.05453 61 4XZ 0.10820 0.04967 -0.03870 -0.08146 62 4YZ -0.01129 0.09007 0.02052 -0.02982 63 6 H 1S 0.05468 0.03344 -0.00481 -0.08322 64 2S -0.29990 0.04621 0.07271 -0.13442 65 7 C 1S 0.16790 0.21042 0.29792 0.02102 66 2S -0.86712 -1.00706 -1.24091 -0.07124 67 2PX 0.01014 0.02446 -0.02141 0.03681 68 2PY 0.02357 -0.03248 -0.02922 0.01344 69 2PZ -0.07693 -0.03355 -0.10521 0.09488 70 3S -1.27564 -1.69168 -2.92578 -2.19391 71 3PX -0.00818 -0.11122 0.25114 -0.69951 72 3PY -0.12534 0.16552 0.45986 0.12948 73 3PZ 0.23325 0.09171 0.38983 0.65258 74 4XX 0.64168 0.75574 1.00234 0.04229 75 4YY 0.57620 0.86633 1.18740 0.08413 76 4ZZ 0.75154 0.74062 1.07443 0.10620 77 4XY 0.02900 0.02890 0.00097 0.03449 78 4XZ -0.05152 0.00092 -0.01517 -0.05013 79 4YZ -0.09810 -0.01044 -0.07548 -0.09365 80 8 H 1S -0.01867 -0.00394 0.06358 0.04793 81 2S 0.21754 0.17473 0.41163 -0.18171 82 9 H 1S -0.01383 0.00442 -0.00311 0.14580 83 2S 0.13801 0.27340 0.14871 0.16918 84 10 C 1S 0.16796 -0.21064 -0.29784 -0.02106 85 2S -0.86766 1.00816 1.24053 0.07131 86 2PX 0.01012 -0.02444 0.02138 -0.03685 87 2PY -0.02348 -0.03249 -0.02927 0.01346 88 2PZ -0.07701 0.03360 0.10513 -0.09482 89 3S -1.27509 1.69370 2.92517 2.19412 90 3PX -0.00785 0.11105 -0.25109 0.70001 91 3PY 0.12512 0.16533 0.46010 0.13023 92 3PZ 0.23304 -0.09196 -0.38945 -0.65253 93 4XX 0.64201 -0.75663 -1.00202 -0.04242 94 4YY 0.57643 -0.86707 -1.18704 -0.08417 95 4ZZ 0.75190 -0.74162 -1.07413 -0.10641 96 4XY -0.02893 0.02897 0.00099 0.03453 97 4XZ -0.05160 -0.00082 0.01516 0.05016 98 4YZ 0.09795 -0.01065 -0.07549 -0.09367 99 11 H 1S -0.01871 0.00394 -0.06359 -0.04796 100 2S 0.21775 -0.17520 -0.41152 0.18200 101 12 H 1S -0.01391 -0.00439 0.00311 -0.14580 102 2S 0.13788 -0.27354 -0.14869 -0.16923 103 13 H 1S 0.00547 0.07290 -0.00560 -0.04267 104 2S 0.02392 -0.06612 0.11397 -0.30469 105 14 H 1S 0.00528 -0.07284 0.00563 0.04271 106 2S 0.02431 0.06604 -0.11386 0.30475 107 15 C 1S -0.08856 0.00004 -0.00006 -0.00002 108 2S 0.39732 -0.00026 0.00025 0.00002 109 2PX -0.04049 0.00001 -0.00002 -0.00003 110 2PY -0.00001 -0.01239 0.02392 -0.07388 111 2PZ -0.00768 0.00001 0.00003 -0.00004 112 3S 0.79236 -0.00056 0.00057 0.00018 113 3PX 0.21495 -0.00009 0.00012 0.00018 114 3PY -0.00003 -0.15132 0.07409 -0.10253 115 3PZ 0.06637 -0.00008 -0.00008 0.00012 116 4XX -0.33183 0.00019 -0.00023 -0.00003 117 4YY -0.33319 0.00019 -0.00026 -0.00005 118 4ZZ -0.31746 0.00017 -0.00019 -0.00010 119 4XY -0.00001 -0.01473 -0.01885 -0.00688 120 4XZ -0.00224 -0.00002 -0.00002 0.00000 121 4YZ 0.00001 -0.00054 0.02225 -0.04355 122 16 H 1S 0.02024 0.00001 0.00000 0.00001 123 2S -0.02663 0.00003 -0.00006 0.00008 124 17 H 1S -0.02598 0.00002 -0.00001 -0.00002 125 2S -0.23868 0.00016 -0.00005 -0.00016 126 18 O 1S 0.02232 0.02124 -0.07045 0.15853 127 2S 0.01379 -0.04393 -0.12990 0.41033 128 2PX -0.00746 0.03173 -0.02759 0.06401 129 2PY 0.01802 0.02824 -0.03200 0.06991 130 2PZ 0.01783 -0.00969 0.01486 -0.00947 131 3S -0.29953 -0.07541 1.41371 -3.01422 132 3PX 0.05721 0.15158 0.21136 -0.68369 133 3PY -0.08048 0.00430 0.18140 -0.45751 134 3PZ -0.09231 -0.14390 -0.03793 0.20501 135 4XX 0.09179 0.15331 -0.24676 0.44260 136 4YY 0.09702 0.07892 -0.24798 0.51724 137 4ZZ 0.06787 0.10295 -0.25740 0.55320 138 4XY -0.02030 0.06398 -0.02904 -0.03262 139 4XZ -0.02583 -0.09100 0.09139 0.00220 140 4YZ 0.01578 -0.05793 0.02231 -0.00446 141 19 O 1S 0.02243 -0.02134 0.07051 -0.15851 142 2S 0.01408 0.04382 0.12994 -0.41028 143 2PX -0.00745 -0.03175 0.02760 -0.06400 144 2PY -0.01806 0.02828 -0.03199 0.06990 145 2PZ 0.01782 0.00970 -0.01487 0.00950 146 3S -0.30107 0.07681 -1.41447 3.01382 147 3PX 0.05677 -0.15161 -0.21146 0.68374 148 3PY 0.08081 0.00395 0.18133 -0.45727 149 3PZ -0.09187 0.14394 0.03806 -0.20526 150 4XX 0.09198 -0.15375 0.24694 -0.44249 151 4YY 0.09738 -0.07917 0.24819 -0.51711 152 4ZZ 0.06818 -0.10335 0.25759 -0.55314 153 4XY 0.02047 0.06394 -0.02896 -0.03261 154 4XZ -0.02558 0.09112 -0.09143 -0.00223 155 4YZ -0.01587 -0.05791 0.02231 -0.00449 156 20 C 1S 0.00648 0.17846 -0.24166 0.21141 157 2S 0.16464 -0.98209 0.91700 -0.15179 158 2PX 0.00806 -0.01937 -0.00524 0.08691 159 2PY 0.00329 -0.09666 0.10307 -0.04920 160 2PZ -0.01508 0.02676 -0.11071 0.04972 161 3S -0.34708 -1.01678 3.28370 -5.19222 162 3PX -0.09626 -0.41268 -0.36045 0.33744 163 3PY -0.12734 0.07949 -1.05955 1.23634 164 3PZ -0.04656 0.34443 0.93821 -1.67662 165 4XX -0.07518 0.72343 -0.85751 0.48348 166 4YY -0.01669 0.85101 -0.97528 0.67530 167 4ZZ -0.02107 0.68736 -0.83986 0.56751 168 4XY -0.01695 -0.02061 -0.00857 0.00883 169 4XZ -0.01715 -0.07023 -0.00946 0.01509 170 4YZ -0.00889 0.04296 -0.04813 0.04247 171 21 H 1S 0.03110 0.03384 0.07907 0.01534 172 2S 0.07603 0.31722 0.14394 -0.19360 173 22 C 1S 0.00614 -0.17827 0.24159 -0.21130 174 2S 0.16603 0.98101 -0.91663 0.15191 175 2PX 0.00822 0.01937 0.00520 -0.08700 176 2PY -0.00344 -0.09665 0.10305 -0.04908 177 2PZ -0.01516 -0.02682 0.11078 -0.04974 178 3S -0.34462 1.01602 -3.28320 5.19111 179 3PX -0.09502 0.41284 0.36035 -0.33755 180 3PY 0.12789 0.07971 -1.05913 1.23490 181 3PZ -0.04683 -0.34434 -0.93916 1.67733 182 4XX -0.07634 -0.72258 0.85725 -0.48345 183 4YY -0.01812 -0.85040 0.97510 -0.67518 184 4ZZ -0.02222 -0.68658 0.83951 -0.56711 185 4XY 0.01693 -0.02071 -0.00859 0.00887 186 4XZ -0.01694 0.07021 0.00943 -0.01516 187 4YZ 0.00897 0.04278 -0.04801 0.04242 188 23 H 1S 0.03103 -0.03387 -0.07911 -0.01545 189 2S 0.07564 -0.31710 -0.14422 0.19375 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05499 2 2S -0.06133 0.32633 3 2PX -0.00315 0.00484 0.35438 4 2PY -0.00192 -0.00375 -0.02302 0.41150 5 2PZ 0.00214 0.00093 -0.04002 -0.00391 0.38400 6 3S -0.19783 0.29072 -0.01229 0.00351 -0.02809 7 3PX 0.00758 -0.01605 0.19636 0.01983 0.03215 8 3PY 0.00759 0.00819 -0.00466 0.13002 0.01756 9 3PZ 0.00298 -0.00462 0.04850 0.01428 0.17020 10 4XX -0.01132 -0.01296 0.00889 -0.00494 -0.00138 11 4YY -0.01838 0.00158 -0.00430 0.02196 -0.00251 12 4ZZ -0.01398 -0.00730 -0.00780 -0.01080 0.00470 13 4XY 0.00162 -0.00345 -0.00761 -0.00005 0.00415 14 4XZ 0.00249 -0.00560 -0.00454 0.00527 0.00116 15 4YZ 0.00081 -0.00153 0.00335 -0.00227 -0.01082 16 2 H 1S -0.05969 0.11295 -0.02944 0.26416 -0.02254 17 2S -0.01311 0.02596 -0.00930 0.24494 -0.02189 18 3 C 1S 0.01788 -0.03384 -0.05516 0.03902 0.04365 19 2S -0.03602 0.06175 0.11751 -0.07539 -0.08982 20 2PX 0.05993 -0.12169 0.00697 0.13779 0.21178 21 2PY -0.03617 0.07529 0.13519 -0.05062 -0.08008 22 2PZ -0.04300 0.08348 0.24263 -0.06398 -0.01519 23 3S 0.01168 0.01680 0.04588 -0.10478 -0.05019 24 3PX 0.00740 -0.03364 0.07520 0.06143 0.09000 25 3PY -0.00604 0.00948 0.09234 0.00972 -0.03204 26 3PZ 0.00476 0.00611 0.09991 -0.00561 0.03874 27 4XX -0.00161 0.00279 -0.00836 -0.00424 -0.00521 28 4YY 0.00119 -0.00344 -0.00220 0.01331 0.00247 29 4ZZ -0.00024 0.00008 0.00219 -0.00190 0.01017 30 4XY 0.00373 -0.00671 -0.00236 -0.00164 0.00838 31 4XZ 0.00330 -0.00637 -0.00297 0.00724 -0.00073 32 4YZ -0.00332 0.00625 0.00856 0.00163 -0.00097 33 4 C 1S -0.00340 0.00823 0.00832 -0.01167 -0.00446 34 2S 0.00831 -0.01879 -0.02656 0.02674 0.01370 35 2PX -0.00083 0.00175 -0.00637 -0.00246 -0.02038 36 2PY 0.01224 -0.03289 -0.03169 0.03372 0.01506 37 2PZ 0.00587 -0.01501 -0.02712 0.00711 -0.00550 38 3S -0.00303 -0.01977 0.05031 0.09133 -0.01049 39 3PX 0.00672 -0.00622 -0.04988 -0.00086 -0.00961 40 3PY 0.00510 -0.01886 0.02120 0.05079 0.00767 41 3PZ -0.00511 -0.00130 0.00967 -0.00104 -0.02947 42 4XX 0.00018 -0.00040 0.00314 0.00096 0.00187 43 4YY -0.00096 0.00214 0.00147 -0.00421 -0.00324 44 4ZZ -0.00025 0.00080 -0.00074 -0.00076 -0.00147 45 4XY 0.00180 -0.00376 0.00179 0.00591 0.00819 46 4XZ 0.00009 -0.00016 -0.00173 -0.00001 0.00049 47 4YZ -0.00116 0.00223 0.01077 -0.00219 0.00079 48 5 C 1S -0.00468 0.00678 -0.00443 -0.01024 -0.00218 49 2S 0.00678 -0.01943 0.01492 0.02846 0.00306 50 2PX -0.00444 0.01496 -0.09410 -0.02690 -0.03866 51 2PY 0.01024 -0.02847 0.02686 0.03619 0.01454 52 2PZ -0.00219 0.00306 -0.03863 -0.01450 -0.06996 53 3S 0.02825 -0.03182 -0.02301 0.03180 0.02406 54 3PX -0.00347 0.01219 -0.08552 -0.02907 -0.03408 55 3PY 0.01062 -0.00752 -0.01952 -0.01165 0.01764 56 3PZ -0.00234 0.00646 -0.04463 -0.01710 -0.05609 57 4XX -0.00045 -0.00045 -0.00092 0.00052 -0.00105 58 4YY -0.00084 0.00068 -0.00196 -0.00122 -0.00053 59 4ZZ -0.00046 0.00014 0.00232 0.00074 0.00066 60 4XY 0.00044 -0.00070 -0.00076 0.00097 0.00146 61 4XZ -0.00005 -0.00038 0.00001 0.00024 -0.00002 62 4YZ 0.00001 -0.00004 0.00160 0.00042 -0.00128 63 6 H 1S -0.00252 0.00795 -0.01087 -0.00924 -0.00291 64 2S -0.00361 0.01394 -0.03431 -0.02541 -0.00577 65 7 C 1S 0.01252 -0.02296 0.02142 0.02958 -0.05184 66 2S -0.02336 0.03913 -0.04296 -0.05551 0.10796 67 2PX -0.01705 0.03367 0.00056 -0.02746 0.08288 68 2PY -0.02351 0.04871 -0.02057 -0.03163 0.11048 69 2PZ 0.06431 -0.13740 0.10099 0.12215 -0.23452 70 3S 0.00259 0.02396 -0.09355 -0.11185 0.08683 71 3PX -0.00270 0.01326 0.00000 -0.01602 0.03729 72 3PY -0.00572 0.01149 -0.01359 0.00258 0.05343 73 3PZ 0.01308 -0.04402 0.04345 0.05778 -0.11715 74 4XX 0.00197 -0.00451 0.00735 0.00167 -0.00376 75 4YY 0.00081 -0.00222 0.00072 0.00983 -0.00224 76 4ZZ -0.00456 0.00848 -0.00572 -0.00739 0.00103 77 4XY -0.00115 0.00204 0.00143 0.00102 0.00361 78 4XZ 0.00264 -0.00524 -0.00785 0.00343 -0.00570 79 4YZ 0.00410 -0.00768 0.00392 -0.00340 -0.00870 80 8 H 1S 0.00809 -0.01963 0.02500 0.00185 -0.02346 81 2S 0.01421 -0.02688 0.08198 0.01219 -0.02901 82 9 H 1S 0.00810 -0.02346 0.00300 0.00515 -0.02613 83 2S 0.01255 -0.02989 -0.00776 0.01034 -0.05902 84 10 C 1S -0.00202 0.00420 -0.00310 -0.00914 0.00489 85 2S 0.00459 -0.00918 0.00431 0.01814 -0.01663 86 2PX 0.00179 -0.00336 0.00566 0.00361 -0.00158 87 2PY 0.01024 -0.02612 0.00234 0.03529 -0.03068 88 2PZ -0.00336 0.01374 -0.00368 -0.00754 0.02387 89 3S -0.00082 -0.01381 0.04765 0.07650 0.00220 90 3PX -0.00044 -0.00408 0.00896 0.00860 0.00186 91 3PY 0.00685 -0.01928 0.00921 0.05189 -0.01857 92 3PZ 0.00016 0.00715 -0.01324 -0.00332 0.01589 93 4XX -0.00043 0.00105 -0.00160 -0.00085 -0.00003 94 4YY -0.00057 0.00088 -0.00257 -0.00192 0.00053 95 4ZZ 0.00018 -0.00091 0.00295 0.00151 0.00092 96 4XY -0.00034 0.00060 0.00054 -0.00070 0.00294 97 4XZ 0.00007 -0.00012 0.00227 0.00068 0.00232 98 4YZ 0.00151 -0.00341 0.00257 0.00454 -0.00723 99 11 H 1S -0.00421 0.01108 -0.01222 -0.01109 0.01091 100 2S -0.00628 0.01442 -0.02775 -0.02015 0.01332 101 12 H 1S -0.00194 0.00810 0.00893 -0.00400 0.02446 102 2S -0.00257 0.00829 0.01198 -0.01248 0.03389 103 13 H 1S 0.01338 -0.02791 -0.03271 0.00419 0.03215 104 2S 0.01887 -0.03229 -0.07741 -0.00146 0.06794 105 14 H 1S -0.00753 0.01707 0.03032 -0.01509 -0.01498 106 2S -0.01234 0.02410 0.06564 -0.03042 -0.02985 107 15 C 1S 0.00031 0.00016 0.00231 0.00028 0.00028 108 2S -0.00014 0.00012 -0.00529 -0.00125 -0.00036 109 2PX -0.00106 0.00104 -0.00790 -0.00130 -0.00107 110 2PY -0.00029 0.00035 -0.00364 0.00068 0.00185 111 2PZ -0.00089 0.00171 0.00117 0.00103 0.00273 112 3S -0.00167 -0.00067 -0.01412 -0.00313 -0.00050 113 3PX -0.00070 -0.00066 -0.00054 0.00011 -0.00161 114 3PY 0.00010 -0.00080 0.00117 -0.00035 0.00115 115 3PZ -0.00012 0.00144 0.01063 0.00170 0.00865 116 4XX 0.00047 -0.00028 0.00261 0.00032 0.00062 117 4YY 0.00012 -0.00013 0.00035 0.00024 0.00036 118 4ZZ -0.00034 0.00032 -0.00260 -0.00051 -0.00089 119 4XY 0.00036 -0.00075 0.00234 0.00068 0.00100 120 4XZ 0.00011 -0.00015 0.00004 -0.00016 0.00005 121 4YZ 0.00050 -0.00078 0.00242 0.00047 0.00097 122 16 H 1S 0.00143 -0.00087 0.01077 0.00153 0.00282 123 2S 0.00191 -0.00083 0.02157 0.00370 0.00566 124 17 H 1S -0.00145 0.00102 -0.00985 -0.00185 -0.00338 125 2S -0.00192 0.00051 -0.01929 -0.00327 -0.01359 126 18 O 1S -0.00022 -0.00083 0.00029 0.00057 -0.00037 127 2S -0.00033 0.00190 -0.00261 -0.00159 -0.00241 128 2PX -0.00196 0.01054 -0.00510 -0.00636 -0.00385 129 2PY -0.00012 0.00069 -0.00507 -0.00593 -0.00208 130 2PZ -0.00038 0.00619 0.01086 0.00506 0.00367 131 3S 0.00417 0.00260 0.00466 -0.00355 0.01628 132 3PX -0.00087 0.00951 -0.00799 -0.00668 -0.00036 133 3PY 0.00084 0.00063 -0.00069 -0.00535 0.00211 134 3PZ -0.00100 0.00696 0.00652 0.00313 0.00013 135 4XX 0.00014 -0.00070 0.00054 0.00032 -0.00035 136 4YY -0.00035 0.00001 -0.00039 -0.00001 -0.00100 137 4ZZ -0.00059 0.00049 -0.00161 -0.00047 -0.00143 138 4XY 0.00006 0.00032 0.00006 0.00005 0.00023 139 4XZ 0.00001 -0.00012 0.00024 0.00009 0.00015 140 4YZ 0.00000 0.00005 -0.00046 -0.00022 -0.00048 141 19 O 1S -0.00006 0.00124 -0.00404 -0.00016 0.00063 142 2S 0.00144 -0.00357 0.00923 0.00011 0.00160 143 2PX 0.00872 -0.01382 0.06019 0.01144 0.01991 144 2PY 0.00185 -0.00158 0.00858 -0.00101 0.00433 145 2PZ 0.00816 -0.00917 0.05233 0.01312 0.02773 146 3S -0.00559 -0.00094 0.01764 0.00058 -0.01792 147 3PX 0.00394 -0.01002 0.05169 0.01067 0.01444 148 3PY 0.00167 -0.00082 0.00512 -0.00138 0.00721 149 3PZ 0.00725 -0.00761 0.04913 0.01409 0.03125 150 4XX 0.00024 -0.00022 -0.00249 -0.00102 -0.00083 151 4YY 0.00041 0.00028 -0.00014 0.00053 0.00077 152 4ZZ 0.00077 -0.00013 0.00221 0.00025 0.00242 153 4XY -0.00030 0.00069 -0.00263 -0.00048 -0.00036 154 4XZ -0.00009 0.00043 -0.00078 -0.00004 -0.00006 155 4YZ -0.00035 0.00059 -0.00104 0.00015 -0.00079 156 20 C 1S -0.00194 0.00260 0.00845 0.00429 0.00246 157 2S 0.00084 -0.01172 -0.01030 -0.00289 -0.00675 158 2PX -0.00440 0.00256 -0.10013 -0.03476 -0.05654 159 2PY 0.00057 -0.00517 -0.02520 -0.01768 -0.00962 160 2PZ -0.00772 0.01092 -0.08815 -0.02312 -0.05947 161 3S 0.01939 -0.00898 -0.03371 -0.03759 0.01769 162 3PX 0.00116 -0.00240 -0.06899 -0.02649 -0.05829 163 3PY -0.00042 -0.00592 -0.01877 0.00969 -0.01998 164 3PZ 0.00288 0.00279 -0.07189 -0.01844 -0.02543 165 4XX -0.00167 0.00291 -0.00639 -0.00237 -0.00506 166 4YY -0.00015 -0.00073 0.00200 0.00234 0.00114 167 4ZZ 0.00005 -0.00093 0.00300 0.00031 0.00308 168 4XY -0.00065 0.00175 -0.00232 0.00081 -0.00135 169 4XZ -0.00087 0.00215 -0.00444 -0.00155 -0.00101 170 4YZ -0.00069 0.00189 -0.00161 0.00050 -0.00103 171 21 H 1S 0.00601 -0.01493 0.02505 0.00206 0.02149 172 2S 0.00675 -0.01324 0.02740 0.00706 0.02825 173 22 C 1S -0.00096 0.00325 -0.00345 -0.00442 -0.00067 174 2S 0.00309 -0.00398 0.00802 0.00651 0.00423 175 2PX 0.00602 -0.01971 0.00550 0.00668 0.00167 176 2PY 0.00166 -0.00257 0.02187 0.01612 0.01218 177 2PZ 0.00543 -0.01609 0.01142 0.00646 0.00573 178 3S -0.00390 -0.01547 0.01233 0.04108 -0.01991 179 3PX 0.00526 -0.01583 0.01449 0.00810 0.01703 180 3PY -0.00344 0.00097 0.00296 0.01501 -0.01067 181 3PZ 0.00096 -0.01386 0.02188 0.00946 -0.00462 182 4XX -0.00015 0.00009 0.00100 -0.00029 0.00082 183 4YY 0.00008 -0.00002 -0.00029 0.00010 -0.00048 184 4ZZ -0.00011 0.00080 -0.00016 -0.00085 0.00000 185 4XY -0.00037 0.00017 -0.00560 -0.00231 -0.00325 186 4XZ 0.00016 -0.00052 0.00162 0.00076 0.00149 187 4YZ -0.00043 0.00030 -0.00505 -0.00154 -0.00330 188 23 H 1S -0.00218 0.00570 -0.01886 -0.00820 -0.01269 189 2S -0.00428 0.00823 -0.02244 -0.01240 -0.02171 6 7 8 9 10 6 3S 0.30070 7 3PX -0.02132 0.12486 8 3PY -0.00566 0.00624 0.05322 9 3PZ -0.02584 0.05268 0.01513 0.09657 10 4XX -0.01129 0.00518 -0.00167 0.00075 0.00150 11 4YY 0.00386 -0.00114 0.00652 -0.00037 -0.00052 12 4ZZ -0.00678 -0.00449 -0.00330 -0.00006 0.00007 13 4XY -0.00321 -0.00319 0.00011 0.00028 0.00000 14 4XZ -0.00351 -0.00170 0.00145 -0.00063 0.00001 15 4YZ -0.00060 0.00006 -0.00162 -0.00357 0.00014 16 2 H 1S 0.11236 -0.00498 0.08410 -0.00403 -0.00852 17 2S 0.03319 0.01110 0.07232 0.00219 -0.00501 18 3 C 1S -0.00917 -0.01231 0.00984 0.00436 -0.00196 19 2S 0.03346 0.03509 -0.02571 -0.01209 0.00317 20 2PX -0.13115 0.04970 0.05354 0.09570 0.01089 21 2PY 0.04994 0.06230 -0.00536 -0.03265 0.00515 22 2PZ 0.09077 0.12911 -0.02375 0.02872 0.00701 23 3S -0.02635 -0.00782 -0.01878 -0.00661 0.00431 24 3PX -0.02879 0.06571 0.01758 0.05086 0.00751 25 3PY 0.00107 0.05177 0.00218 0.00022 0.00330 26 3PZ 0.00194 0.06096 0.00261 0.03335 0.00593 27 4XX 0.00397 -0.00568 -0.00159 -0.00484 -0.00025 28 4YY -0.00288 0.00025 0.00408 0.00198 -0.00020 29 4ZZ -0.00161 0.00269 0.00056 0.00448 0.00012 30 4XY -0.00853 0.00000 -0.00027 0.00454 0.00005 31 4XZ -0.00402 -0.00055 0.00162 -0.00042 -0.00004 32 4YZ 0.00761 0.00548 0.00013 0.00162 -0.00034 33 4 C 1S 0.00597 0.00436 -0.00283 -0.00411 0.00055 34 2S -0.02039 -0.01395 0.01068 0.00852 -0.00122 35 2PX 0.03769 -0.00488 -0.00150 -0.03957 0.00654 36 2PY -0.02415 -0.01849 -0.00565 0.02544 -0.00245 37 2PZ -0.04546 -0.03620 0.01117 -0.01413 0.00490 38 3S -0.00894 0.03721 0.02368 0.01301 -0.00039 39 3PX 0.00719 -0.03352 0.00136 -0.03088 0.00409 40 3PY -0.01228 0.01959 0.00590 0.01854 -0.00039 41 3PZ -0.00387 -0.00653 0.00063 -0.02247 0.00388 42 4XX 0.00002 0.00305 -0.00038 0.00162 0.00008 43 4YY 0.00135 -0.00079 -0.00088 -0.00087 0.00005 44 4ZZ 0.00112 -0.00046 0.00001 -0.00208 -0.00004 45 4XY -0.00563 0.00236 0.00276 0.00456 0.00039 46 4XZ -0.00037 -0.00134 0.00020 0.00042 0.00001 47 4YZ 0.00433 0.00703 -0.00146 0.00175 0.00032 48 5 C 1S 0.02825 -0.00345 -0.01061 -0.00233 -0.00045 49 2S -0.03181 0.01216 0.00751 0.00644 -0.00045 50 2PX -0.02296 -0.08555 0.01955 -0.04463 -0.00092 51 2PY -0.03184 0.02905 -0.01164 0.01710 -0.00052 52 2PZ 0.02406 -0.03405 -0.01759 -0.05608 -0.00105 53 3S -0.04410 -0.00581 0.00613 0.01062 0.00048 54 3PX -0.00577 -0.07057 0.00674 -0.04022 -0.00074 55 3PY -0.00616 -0.00671 -0.01301 0.00673 -0.00022 56 3PZ 0.01063 -0.04022 -0.00670 -0.04211 -0.00188 57 4XX 0.00048 -0.00074 0.00022 -0.00188 0.00046 58 4YY 0.00050 -0.00168 0.00039 -0.00021 -0.00016 59 4ZZ 0.00055 0.00204 -0.00018 0.00145 -0.00017 60 4XY -0.00203 -0.00098 0.00099 0.00105 -0.00001 61 4XZ 0.00018 -0.00004 -0.00026 0.00010 0.00018 62 4YZ 0.00050 0.00116 0.00008 -0.00136 0.00007 63 6 H 1S 0.00543 -0.01174 0.00990 -0.00325 -0.00021 64 2S 0.01444 -0.02814 0.00402 -0.00903 -0.00090 65 7 C 1S -0.00159 0.00447 0.00708 -0.00575 0.00166 66 2S 0.01521 -0.01064 -0.01665 0.02431 -0.00384 67 2PX 0.03851 0.00013 -0.00297 0.01546 -0.00729 68 2PY 0.03623 -0.00743 -0.01300 0.05087 -0.00065 69 2PZ -0.11065 0.03882 0.01887 -0.09078 0.00545 70 3S 0.00026 -0.04851 -0.02853 -0.00062 -0.00365 71 3PX 0.01151 -0.00163 0.00036 0.00752 -0.00317 72 3PY 0.00989 -0.00132 -0.00476 0.02379 -0.00082 73 3PZ -0.02319 0.01620 0.00276 -0.04788 0.00129 74 4XX -0.00465 0.00410 -0.00008 0.00009 0.00055 75 4YY -0.00177 0.00124 0.00342 -0.00014 -0.00011 76 4ZZ 0.00861 -0.00455 -0.00230 -0.00148 -0.00043 77 4XY 0.00248 0.00119 0.00060 0.00105 -0.00026 78 4XZ -0.00330 -0.00506 0.00034 -0.00512 -0.00024 79 4YZ -0.00613 0.00155 -0.00276 -0.00416 0.00030 80 8 H 1S -0.03205 0.01668 -0.00582 0.00219 0.00458 81 2S -0.04476 0.04619 0.00375 0.01690 0.00610 82 9 H 1S -0.01621 -0.00408 -0.00730 -0.02954 -0.00244 83 2S -0.01439 -0.01445 -0.00675 -0.04306 -0.00102 84 10 C 1S 0.00385 -0.00367 -0.00396 0.00182 0.00030 85 2S -0.00944 0.00479 0.00900 -0.00699 -0.00104 86 2PX -0.01291 -0.00202 0.00015 0.00417 -0.00016 87 2PY -0.02808 0.00941 0.01240 -0.02231 -0.00101 88 2PZ -0.00623 -0.01452 0.02512 0.02494 0.00235 89 3S -0.01019 0.04235 0.02364 0.01383 -0.00084 90 3PX -0.00770 0.00406 0.00201 0.00495 -0.00010 91 3PY -0.01837 0.01155 0.01565 -0.00895 -0.00038 92 3PZ -0.00339 -0.01370 0.01142 0.01346 0.00079 93 4XX 0.00059 -0.00185 0.00079 -0.00002 0.00012 94 4YY 0.00051 -0.00138 -0.00036 -0.00117 -0.00021 95 4ZZ -0.00049 0.00227 -0.00067 0.00161 0.00010 96 4XY 0.00113 0.00075 -0.00018 0.00084 -0.00020 97 4XZ 0.00027 0.00192 0.00020 0.00237 0.00014 98 4YZ -0.00211 0.00124 0.00039 -0.00342 0.00004 99 11 H 1S 0.01101 -0.00908 0.00455 0.00278 -0.00024 100 2S 0.01060 -0.02205 0.00343 -0.00199 -0.00114 101 12 H 1S -0.00359 0.00076 0.00941 0.02499 0.00137 102 2S 0.00099 0.00618 0.00176 0.02868 0.00250 103 13 H 1S -0.05771 -0.01771 0.01040 0.00731 0.00307 104 2S -0.05898 -0.03769 0.01144 0.01285 0.00157 105 14 H 1S 0.04152 0.02563 -0.00658 -0.01357 0.00034 106 2S 0.04888 0.04372 -0.01572 -0.01524 0.00109 107 15 C 1S -0.00427 0.00077 0.00191 0.00079 0.00004 108 2S 0.00569 -0.00092 -0.00097 -0.00392 0.00020 109 2PX 0.01577 -0.00103 -0.00453 -0.00866 -0.00021 110 2PY 0.00790 0.00266 0.00142 -0.00229 -0.00035 111 2PZ 0.01038 0.00060 -0.00642 0.00420 -0.00101 112 3S 0.00770 -0.00508 -0.00322 -0.00672 0.00069 113 3PX 0.00049 0.00104 0.00156 -0.00251 0.00030 114 3PY -0.00406 0.00168 0.00206 0.00054 0.00023 115 3PZ -0.00686 0.00525 0.00533 0.00992 -0.00113 116 4XX -0.00398 0.00129 0.00246 0.00156 0.00006 117 4YY -0.00117 -0.00005 0.00051 0.00071 -0.00003 118 4ZZ 0.00503 -0.00109 -0.00301 -0.00210 -0.00004 119 4XY -0.00072 0.00172 0.00061 0.00133 0.00015 120 4XZ -0.00051 -0.00013 -0.00009 0.00040 0.00006 121 4YZ -0.00383 0.00104 0.00135 0.00158 0.00024 122 16 H 1S -0.01835 0.00436 0.01007 0.00828 0.00012 123 2S -0.02973 0.00957 0.01787 0.01475 -0.00027 124 17 H 1S 0.02159 -0.00372 -0.01274 -0.00672 -0.00017 125 2S 0.03438 -0.00892 -0.02262 -0.01663 0.00052 126 18 O 1S 0.00478 -0.00034 -0.00292 -0.00037 0.00005 127 2S -0.01174 -0.00062 0.00709 -0.00261 0.00009 128 2PX -0.01341 -0.00599 0.01722 -0.00465 -0.00284 129 2PY -0.01504 -0.01029 0.00351 -0.00629 0.00057 130 2PZ -0.00942 0.00674 0.01294 0.01134 -0.00300 131 3S -0.02205 0.00575 0.01075 0.01417 -0.00127 132 3PX -0.00991 -0.00765 0.01271 -0.00164 -0.00285 133 3PY -0.01203 -0.00556 0.00296 -0.00120 0.00037 134 3PZ -0.00810 0.00203 0.01202 0.00637 -0.00271 135 4XX -0.00027 0.00061 -0.00014 -0.00022 0.00027 136 4YY -0.00009 -0.00059 0.00005 -0.00109 0.00006 137 4ZZ 0.00113 -0.00155 -0.00034 -0.00116 -0.00011 138 4XY -0.00078 0.00003 0.00066 0.00012 -0.00012 139 4XZ 0.00042 0.00039 -0.00024 0.00009 0.00002 140 4YZ 0.00012 -0.00021 0.00012 -0.00030 0.00002 141 19 O 1S -0.00071 0.00229 0.00275 -0.00410 0.00035 142 2S 0.00712 -0.00370 -0.00818 0.00913 -0.00046 143 2PX -0.06019 0.03303 0.03527 0.03604 0.00294 144 2PY -0.03803 -0.01209 0.00549 0.01762 0.00031 145 2PZ -0.09389 0.02381 0.05515 0.04424 0.00201 146 3S 0.00110 -0.00863 -0.00730 0.00834 -0.00246 147 3PX -0.04696 0.02862 0.02791 0.02875 0.00149 148 3PY -0.02463 -0.00710 0.00343 0.01325 0.00033 149 3PZ -0.06972 0.02553 0.04142 0.04034 0.00128 150 4XX -0.00102 -0.00166 0.00027 -0.00089 0.00033 151 4YY 0.00234 0.00115 -0.00011 -0.00071 -0.00001 152 4ZZ 0.00016 0.00189 -0.00023 0.00144 -0.00001 153 4XY 0.00189 -0.00172 -0.00110 -0.00119 -0.00010 154 4XZ -0.00060 -0.00060 0.00050 -0.00008 0.00002 155 4YZ 0.00344 -0.00027 -0.00176 -0.00116 -0.00021 156 20 C 1S 0.00479 -0.00166 0.00191 0.00397 -0.00149 157 2S 0.00190 0.00230 -0.00687 -0.00724 0.00264 158 2PX 0.00883 -0.06593 -0.01523 -0.05404 0.00496 159 2PY 0.00292 -0.01541 -0.00270 -0.01962 0.00346 160 2PZ 0.03439 -0.06242 -0.01962 -0.05024 0.00291 161 3S 0.00635 -0.00808 -0.01665 -0.00660 0.00473 162 3PX 0.01132 -0.04889 -0.01406 -0.04815 0.00307 163 3PY 0.00142 -0.01363 -0.00005 -0.01789 0.00193 164 3PZ 0.01278 -0.04700 -0.01041 -0.03218 0.00247 165 4XX 0.00712 -0.00462 -0.00313 -0.00457 -0.00044 166 4YY -0.00221 0.00123 0.00109 0.00142 0.00004 167 4ZZ -0.00432 0.00194 0.00251 0.00258 0.00018 168 4XY -0.00026 -0.00167 0.00187 -0.00109 -0.00038 169 4XZ 0.00174 -0.00304 -0.00075 -0.00144 -0.00023 170 4YZ 0.00000 -0.00253 0.00115 0.00021 -0.00043 171 21 H 1S -0.01944 0.02451 0.00645 0.01187 0.00237 172 2S -0.02517 0.02495 0.01128 0.01830 0.00128 173 22 C 1S -0.00040 -0.00318 0.00096 -0.00134 -0.00050 174 2S -0.00631 0.00582 0.00157 0.00435 0.00121 175 2PX 0.01556 0.01649 -0.02126 0.00020 0.00643 176 2PY -0.00885 0.01833 0.00076 0.01981 -0.00219 177 2PZ 0.00403 0.02245 -0.01485 -0.00081 0.00551 178 3S -0.00130 0.00672 0.00008 -0.00727 0.00313 179 3PX 0.00103 0.01963 -0.01036 0.00998 0.00457 180 3PY -0.00791 -0.00148 0.00612 0.00096 -0.00247 181 3PZ 0.00823 0.02262 -0.01130 -0.00260 0.00448 182 4XX 0.00048 0.00095 -0.00074 0.00042 0.00002 183 4YY 0.00091 0.00000 -0.00033 -0.00013 0.00001 184 4ZZ -0.00076 -0.00059 0.00107 -0.00013 -0.00011 185 4XY 0.00075 -0.00377 -0.00102 -0.00331 0.00023 186 4XZ 0.00094 0.00168 -0.00101 0.00148 0.00002 187 4YZ 0.00172 -0.00388 -0.00112 -0.00305 0.00021 188 23 H 1S 0.00326 -0.01990 0.00387 -0.01164 -0.00039 189 2S 0.00516 -0.02251 0.00371 -0.01651 -0.00119 11 12 13 14 15 11 4YY 0.00186 12 4ZZ -0.00073 0.00145 13 4XY -0.00013 0.00035 0.00042 14 4XZ 0.00039 -0.00006 0.00009 0.00069 15 4YZ -0.00011 -0.00004 -0.00027 -0.00008 0.00065 16 2 H 1S 0.01671 -0.00993 -0.00155 0.00194 -0.00168 17 2S 0.01588 -0.00875 -0.00135 0.00309 -0.00103 18 3 C 1S 0.00153 0.00017 0.00334 0.00415 -0.00299 19 2S -0.00339 -0.00118 -0.00665 -0.00766 0.00599 20 2PX 0.00155 -0.00180 0.00346 0.00321 -0.00806 21 2PY -0.01233 0.00100 0.00260 -0.00661 -0.00167 22 2PZ -0.00145 -0.01328 -0.00806 -0.00047 0.00180 23 3S -0.00597 0.00227 -0.00401 -0.00598 0.00436 24 3PX 0.00073 -0.00471 -0.00042 0.00116 -0.00322 25 3PY -0.00312 -0.00133 -0.00005 -0.00283 0.00034 26 3PZ -0.00082 -0.00632 -0.00233 0.00064 -0.00096 27 4XX -0.00024 0.00025 0.00028 0.00010 -0.00001 28 4YY 0.00096 -0.00037 -0.00009 0.00031 -0.00002 29 4ZZ -0.00047 0.00030 0.00028 -0.00010 -0.00044 30 4XY -0.00024 0.00056 0.00027 -0.00010 -0.00010 31 4XZ 0.00056 -0.00018 0.00003 0.00045 0.00005 32 4YZ 0.00029 -0.00043 -0.00026 -0.00003 0.00013 33 4 C 1S -0.00184 0.00071 0.00099 -0.00063 -0.00075 34 2S 0.00439 -0.00116 -0.00186 0.00122 0.00145 35 2PX -0.00164 -0.00388 -0.00106 0.00247 -0.00231 36 2PY 0.00978 -0.00241 -0.00570 0.00137 0.00452 37 2PZ 0.00043 -0.00350 -0.00147 0.00179 -0.00111 38 3S 0.00672 -0.00419 -0.00341 0.00159 0.00237 39 3PX -0.00057 -0.00209 0.00024 0.00231 -0.00190 40 3PY 0.00498 -0.00246 -0.00201 0.00038 0.00139 41 3PZ -0.00061 -0.00267 -0.00151 0.00107 -0.00022 42 4XX -0.00015 0.00001 0.00021 -0.00001 -0.00008 43 4YY -0.00003 -0.00001 -0.00031 -0.00021 0.00023 44 4ZZ -0.00027 0.00015 0.00018 -0.00003 -0.00018 45 4XY 0.00013 -0.00015 0.00009 0.00008 -0.00029 46 4XZ 0.00009 0.00001 -0.00005 0.00004 0.00004 47 4YZ -0.00012 -0.00047 -0.00023 -0.00001 0.00003 48 5 C 1S -0.00084 -0.00046 -0.00044 -0.00005 -0.00001 49 2S 0.00068 0.00014 0.00070 -0.00038 0.00005 50 2PX -0.00196 0.00232 0.00076 0.00002 -0.00161 51 2PY 0.00122 -0.00074 0.00097 -0.00024 0.00042 52 2PZ -0.00053 0.00066 -0.00145 -0.00002 0.00128 53 3S 0.00050 0.00055 0.00203 0.00018 -0.00050 54 3PX -0.00168 0.00204 0.00098 -0.00004 -0.00116 55 3PY -0.00039 0.00018 0.00099 0.00026 0.00007 56 3PZ -0.00021 0.00145 -0.00105 0.00009 0.00136 57 4XX -0.00016 -0.00017 0.00001 0.00019 -0.00007 58 4YY 0.00037 -0.00008 -0.00015 0.00005 -0.00004 59 4ZZ -0.00008 0.00018 0.00005 -0.00012 0.00014 60 4XY 0.00015 -0.00005 -0.00013 0.00004 0.00005 61 4XZ 0.00005 -0.00012 -0.00004 0.00005 0.00000 62 4YZ 0.00004 -0.00014 0.00005 0.00000 -0.00025 63 6 H 1S 0.00086 -0.00008 -0.00059 0.00022 -0.00041 64 2S 0.00150 -0.00030 -0.00078 0.00062 -0.00057 65 7 C 1S 0.00168 -0.00512 -0.00133 0.00200 0.00340 66 2S -0.00345 0.00885 0.00249 -0.00367 -0.00665 67 2PX -0.00095 0.00569 -0.00082 0.00912 -0.00319 68 2PY -0.00951 0.00773 -0.00065 -0.00272 0.00438 69 2PZ 0.00363 0.00068 -0.00405 0.00358 0.00854 70 3S -0.00684 0.01172 0.00382 -0.00372 -0.00656 71 3PX -0.00063 0.00265 -0.00044 0.00422 -0.00139 72 3PY -0.00362 0.00392 0.00013 -0.00107 0.00182 73 3PZ 0.00256 -0.00033 -0.00239 0.00117 0.00426 74 4XX -0.00029 0.00004 -0.00017 -0.00026 0.00039 75 4YY 0.00085 -0.00055 0.00004 0.00019 -0.00020 76 4ZZ -0.00040 0.00029 -0.00001 0.00011 0.00009 77 4XY 0.00004 0.00009 -0.00006 0.00038 -0.00013 78 4XZ 0.00016 0.00052 0.00012 0.00062 0.00011 79 4YZ -0.00031 0.00033 -0.00008 0.00002 0.00031 80 8 H 1S -0.00287 0.00116 -0.00001 -0.00707 0.00220 81 2S -0.00199 -0.00220 -0.00146 -0.00575 0.00327 82 9 H 1S -0.00242 0.00811 -0.00106 0.00402 0.00143 83 2S -0.00166 0.00534 -0.00102 0.00504 0.00280 84 10 C 1S -0.00148 0.00048 -0.00034 -0.00008 0.00110 85 2S 0.00319 -0.00116 0.00074 0.00025 -0.00198 86 2PX 0.00053 -0.00018 -0.00001 -0.00082 -0.00032 87 2PY 0.00818 -0.00393 0.00173 0.00099 -0.00724 88 2PZ -0.00101 0.00006 -0.00056 0.00056 0.00107 89 3S 0.00541 -0.00338 0.00077 0.00033 -0.00249 90 3PX 0.00059 -0.00022 -0.00018 -0.00058 -0.00018 91 3PY 0.00566 -0.00313 0.00045 0.00110 -0.00317 92 3PZ 0.00003 -0.00023 -0.00014 0.00060 0.00055 93 4XX -0.00023 0.00006 -0.00006 0.00005 0.00021 94 4YY 0.00009 0.00022 0.00008 -0.00008 -0.00034 95 4ZZ -0.00009 -0.00005 -0.00001 -0.00003 0.00021 96 4XY -0.00003 0.00016 -0.00002 0.00028 -0.00007 97 4XZ 0.00003 -0.00008 0.00002 0.00001 0.00004 98 4YZ 0.00020 -0.00002 -0.00012 0.00009 0.00018 99 11 H 1S -0.00155 0.00123 -0.00018 0.00082 0.00098 100 2S -0.00210 0.00239 -0.00041 0.00093 0.00075 101 12 H 1S -0.00100 -0.00013 -0.00010 -0.00069 0.00104 102 2S -0.00204 -0.00038 0.00006 -0.00099 0.00117 103 13 H 1S -0.00534 0.00632 0.00350 -0.00387 -0.00211 104 2S -0.00515 0.00695 0.00520 -0.00176 -0.00394 105 14 H 1S -0.00257 0.00002 0.00086 -0.00030 -0.00058 106 2S -0.00387 -0.00050 0.00037 -0.00117 -0.00017 107 15 C 1S 0.00013 0.00003 -0.00003 -0.00016 0.00007 108 2S -0.00018 0.00009 -0.00003 0.00059 -0.00011 109 2PX -0.00006 0.00010 -0.00012 0.00040 -0.00005 110 2PY 0.00002 0.00026 0.00017 0.00029 -0.00002 111 2PZ 0.00037 0.00014 -0.00013 -0.00019 -0.00016 112 3S -0.00020 -0.00002 0.00016 0.00113 -0.00013 113 3PX 0.00012 -0.00010 -0.00009 0.00002 -0.00009 114 3PY -0.00009 0.00009 0.00006 0.00014 0.00004 115 3PZ 0.00041 0.00050 -0.00026 -0.00024 -0.00028 116 4XX 0.00002 0.00004 -0.00004 -0.00007 -0.00002 117 4YY 0.00002 0.00002 0.00003 0.00003 0.00000 118 4ZZ -0.00004 -0.00008 0.00001 0.00000 0.00001 119 4XY -0.00002 -0.00010 0.00001 0.00004 0.00001 120 4XZ -0.00002 -0.00001 0.00002 0.00002 0.00000 121 4YZ -0.00002 -0.00009 0.00000 0.00009 0.00001 122 16 H 1S 0.00009 0.00020 -0.00012 -0.00031 -0.00004 123 2S 0.00042 0.00041 -0.00035 -0.00087 -0.00013 124 17 H 1S -0.00012 -0.00023 0.00000 0.00017 0.00002 125 2S -0.00042 -0.00083 0.00028 0.00005 0.00029 126 18 O 1S -0.00013 -0.00024 0.00001 0.00001 0.00001 127 2S 0.00025 0.00047 -0.00007 0.00013 0.00003 128 2PX 0.00074 0.00252 -0.00087 -0.00149 -0.00036 129 2PY -0.00051 0.00016 -0.00024 0.00050 0.00001 130 2PZ 0.00126 0.00186 -0.00054 -0.00179 -0.00037 131 3S 0.00029 0.00152 0.00019 -0.00050 -0.00001 132 3PX 0.00057 0.00228 -0.00059 -0.00134 -0.00031 133 3PY -0.00046 0.00020 -0.00018 0.00030 -0.00001 134 3PZ 0.00102 0.00155 -0.00056 -0.00155 -0.00033 135 4XX -0.00002 -0.00012 0.00002 0.00009 0.00000 136 4YY -0.00002 -0.00004 -0.00003 0.00004 0.00001 137 4ZZ -0.00001 0.00003 -0.00002 -0.00003 -0.00001 138 4XY 0.00005 0.00008 -0.00001 -0.00007 -0.00001 139 4XZ -0.00001 -0.00002 0.00000 0.00001 0.00000 140 4YZ 0.00000 0.00004 -0.00001 0.00002 -0.00002 141 19 O 1S 0.00017 0.00016 0.00005 0.00011 0.00000 142 2S -0.00051 -0.00055 -0.00017 -0.00025 -0.00013 143 2PX -0.00017 -0.00088 -0.00094 0.00017 -0.00009 144 2PY 0.00000 0.00001 0.00031 0.00046 -0.00005 145 2PZ 0.00057 0.00045 0.00014 0.00175 -0.00007 146 3S 0.00010 0.00027 -0.00047 -0.00071 0.00071 147 3PX 0.00019 -0.00035 -0.00084 -0.00011 0.00009 148 3PY -0.00005 -0.00007 0.00030 0.00019 -0.00017 149 3PZ 0.00055 0.00015 -0.00014 0.00076 -0.00036 150 4XX -0.00011 -0.00007 0.00008 0.00020 -0.00001 151 4YY 0.00002 -0.00005 -0.00002 -0.00001 -0.00004 152 4ZZ -0.00003 -0.00002 -0.00004 -0.00007 -0.00006 153 4XY -0.00001 0.00005 0.00003 0.00002 -0.00002 154 4XZ 0.00003 0.00000 0.00003 -0.00005 0.00000 155 4YZ 0.00004 0.00000 -0.00003 -0.00017 0.00002 156 20 C 1S 0.00012 -0.00031 -0.00016 -0.00082 -0.00007 157 2S -0.00135 -0.00051 0.00064 0.00233 0.00042 158 2PX -0.00229 -0.00005 0.00256 0.00542 0.00117 159 2PY -0.00230 0.00012 -0.00041 0.00262 -0.00042 160 2PZ -0.00079 -0.00139 0.00185 0.00200 0.00099 161 3S -0.00364 -0.00023 0.00142 0.00285 -0.00038 162 3PX -0.00184 0.00014 0.00135 0.00369 0.00132 163 3PY 0.00001 -0.00089 -0.00003 0.00203 0.00012 164 3PZ -0.00113 -0.00027 0.00168 0.00204 0.00000 165 4XX 0.00003 0.00011 -0.00002 -0.00022 0.00008 166 4YY 0.00015 -0.00007 0.00001 0.00004 -0.00001 167 4ZZ -0.00003 0.00003 -0.00004 0.00003 -0.00010 168 4XY 0.00013 0.00018 -0.00002 -0.00006 0.00001 169 4XZ 0.00003 0.00010 0.00010 -0.00003 0.00000 170 4YZ 0.00015 0.00011 -0.00003 -0.00023 -0.00001 171 21 H 1S -0.00130 0.00016 -0.00041 0.00177 -0.00041 172 2S -0.00061 0.00053 -0.00025 0.00071 -0.00067 173 22 C 1S -0.00011 0.00057 -0.00027 -0.00026 -0.00015 174 2S 0.00041 -0.00090 0.00041 0.00034 0.00011 175 2PX -0.00097 -0.00319 0.00142 0.00302 0.00055 176 2PY 0.00126 0.00002 0.00056 -0.00109 0.00046 177 2PZ -0.00060 -0.00256 0.00100 0.00228 0.00052 178 3S 0.00159 -0.00306 0.00029 0.00172 0.00055 179 3PX -0.00070 -0.00203 0.00087 0.00155 0.00013 180 3PY 0.00134 0.00064 0.00000 -0.00055 0.00041 181 3PZ -0.00045 -0.00256 0.00032 0.00176 0.00046 182 4XX -0.00003 -0.00003 -0.00001 0.00002 0.00004 183 4YY 0.00000 -0.00004 0.00001 0.00003 0.00001 184 4ZZ 0.00000 0.00012 -0.00007 -0.00008 -0.00007 185 4XY -0.00013 0.00002 0.00010 0.00023 0.00004 186 4XZ 0.00001 -0.00009 0.00005 -0.00002 0.00000 187 4YZ -0.00009 -0.00009 0.00009 0.00015 0.00003 188 23 H 1S -0.00023 0.00048 -0.00024 -0.00001 -0.00028 189 2S -0.00023 0.00102 -0.00025 -0.00013 -0.00010 16 17 18 19 20 16 2 H 1S 0.21714 17 2S 0.17586 0.16496 18 3 C 1S 0.01211 0.01361 2.05271 19 2S -0.02453 -0.02471 -0.06212 0.32495 20 2PX 0.02456 0.04782 -0.00133 -0.00226 0.36897 21 2PY -0.03574 -0.07140 -0.00054 -0.00162 0.00012 22 2PZ -0.01201 -0.01046 -0.00083 0.00777 -0.03331 23 3S -0.06201 -0.05922 -0.16067 0.24766 0.01951 24 3PX 0.01713 0.02897 -0.00664 0.02275 0.18141 25 3PY -0.00229 -0.00592 -0.00379 0.01622 0.01320 26 3PZ -0.00667 -0.00120 0.00493 -0.01457 0.05970 27 4XX -0.00145 -0.00308 -0.01431 -0.00947 -0.00801 28 4YY 0.00805 0.00888 -0.01700 -0.00307 0.00428 29 4ZZ -0.00273 -0.00329 -0.01611 -0.00535 0.00688 30 4XY -0.00411 -0.00215 -0.00088 0.00123 0.00497 31 4XZ 0.00312 0.00474 0.00455 -0.00944 -0.00068 32 4YZ 0.00350 0.00263 0.00203 -0.00343 -0.00949 33 4 C 1S -0.00849 -0.01195 0.01672 -0.03254 -0.00480 34 2S 0.01865 0.02528 -0.03254 0.05577 0.01030 35 2PX -0.00147 -0.01058 -0.00478 0.01026 0.11575 36 2PY 0.03521 0.06878 -0.07797 0.16058 0.00855 37 2PZ 0.00131 0.00306 -0.00362 0.00097 0.08834 38 3S 0.05610 0.06423 -0.00467 0.03450 0.00800 39 3PX -0.00090 -0.00667 -0.00094 -0.00532 0.08532 40 3PY 0.03258 0.04800 -0.01400 0.04348 0.01554 41 3PZ -0.00068 -0.00209 -0.00372 0.00941 0.04785 42 4XX -0.00029 -0.00007 0.00249 -0.00552 -0.00011 43 4YY -0.00127 -0.00118 -0.00695 0.01218 -0.00108 44 4ZZ -0.00082 -0.00192 0.00269 -0.00612 -0.00091 45 4XY 0.00167 0.00249 -0.00016 -0.00021 0.01297 46 4XZ 0.00028 0.00048 -0.00058 0.00150 0.00062 47 4YZ -0.00090 -0.00055 0.00017 0.00011 -0.00004 48 5 C 1S -0.00252 -0.00361 -0.00340 0.00831 -0.00083 49 2S 0.00795 0.01395 0.00823 -0.01880 0.00173 50 2PX -0.01089 -0.03436 0.00832 -0.02654 -0.00640 51 2PY 0.00925 0.02542 0.01167 -0.02676 0.00246 52 2PZ -0.00291 -0.00579 -0.00446 0.01368 -0.02038 53 3S 0.00542 0.01443 0.00597 -0.02038 0.03770 54 3PX -0.01175 -0.02818 0.00436 -0.01394 -0.00494 55 3PY -0.00990 -0.00401 0.00284 -0.01068 0.00156 56 3PZ -0.00327 -0.00906 -0.00411 0.00852 -0.03958 57 4XX -0.00021 -0.00090 0.00055 -0.00122 0.00654 58 4YY 0.00086 0.00150 -0.00185 0.00439 -0.00163 59 4ZZ -0.00008 -0.00030 0.00071 -0.00116 -0.00388 60 4XY 0.00059 0.00078 -0.00099 0.00185 0.00106 61 4XZ 0.00023 0.00062 -0.00063 0.00123 0.00247 62 4YZ 0.00041 0.00057 0.00075 -0.00145 0.00232 63 6 H 1S 0.00159 -0.00152 -0.00849 0.01865 -0.00145 64 2S -0.00152 -0.00431 -0.01195 0.02528 -0.01053 65 7 C 1S 0.01166 0.01409 -0.00300 0.00562 -0.00514 66 2S -0.02374 -0.02635 0.00650 -0.01506 0.01443 67 2PX -0.00667 -0.01504 0.00839 -0.02186 -0.00069 68 2PY -0.03134 -0.05917 0.00132 -0.00320 0.00230 69 2PZ 0.03238 0.06666 -0.01207 0.03132 -0.04903 70 3S -0.06426 -0.06879 0.00759 -0.01647 -0.00176 71 3PX -0.00612 -0.00960 0.00454 -0.00902 -0.00130 72 3PY -0.00754 -0.01770 0.00412 -0.00873 0.00735 73 3PZ 0.02544 0.03801 -0.00802 0.01863 -0.04076 74 4XX -0.00156 -0.00043 -0.00114 0.00235 0.00085 75 4YY 0.00650 0.00718 0.00068 -0.00152 0.00310 76 4ZZ -0.00183 -0.00457 -0.00030 0.00017 -0.00630 77 4XY 0.00121 0.00058 0.00024 -0.00072 0.00134 78 4XZ 0.00093 0.00158 0.00130 -0.00293 -0.00156 79 4YZ -0.00478 -0.00205 -0.00054 0.00141 -0.00384 80 8 H 1S -0.01340 -0.00728 -0.00760 0.01927 -0.00236 81 2S -0.01059 -0.00005 -0.01117 0.02904 0.00202 82 9 H 1S -0.00897 -0.00497 0.00158 -0.00348 -0.02931 83 2S -0.00567 -0.00227 0.00142 -0.00406 -0.02926 84 10 C 1S -0.00717 -0.00907 -0.00267 0.00503 -0.00128 85 2S 0.01458 0.01876 0.00479 -0.00883 -0.00214 86 2PX 0.00151 0.00484 0.00207 -0.00443 -0.00675 87 2PY 0.03618 0.06045 0.00390 -0.00856 0.02848 88 2PZ -0.00433 -0.01992 -0.00786 0.01255 0.01135 89 3S 0.04599 0.05207 0.01324 -0.02298 0.02356 90 3PX 0.00396 0.00610 0.00105 -0.00172 -0.00052 91 3PY 0.03698 0.04915 0.00348 -0.00738 0.02760 92 3PZ -0.00018 -0.00657 -0.00485 0.00736 0.00617 93 4XX -0.00081 -0.00228 -0.00029 0.00034 0.00037 94 4YY -0.00011 0.00023 -0.00010 0.00024 -0.00060 95 4ZZ -0.00001 0.00044 0.00024 -0.00041 -0.00010 96 4XY -0.00029 -0.00036 0.00007 -0.00035 0.00023 97 4XZ 0.00020 0.00044 -0.00019 0.00044 0.00102 98 4YZ 0.00198 0.00306 -0.00020 0.00082 -0.00129 99 11 H 1S -0.00724 -0.01829 -0.00059 0.00017 -0.00193 100 2S -0.01153 -0.02512 -0.00092 -0.00024 -0.00534 101 12 H 1S -0.00529 -0.01306 -0.00137 0.00184 0.00285 102 2S -0.01225 -0.01807 -0.00228 0.00336 0.01502 103 13 H 1S -0.02289 -0.02757 -0.06016 0.11225 0.13261 104 2S -0.02723 -0.03410 -0.01303 0.02496 0.12147 105 14 H 1S -0.00941 -0.02008 0.01228 -0.02562 -0.01876 106 2S -0.01833 -0.02681 0.01464 -0.02568 -0.03389 107 15 C 1S 0.00003 0.00032 -0.00034 0.00050 -0.00186 108 2S -0.00057 -0.00251 0.00067 -0.00179 0.00526 109 2PX 0.00048 -0.00236 0.00090 -0.00226 0.00498 110 2PY 0.00079 -0.00311 0.00109 -0.00157 0.00104 111 2PZ 0.00233 0.00527 0.00031 0.00003 -0.00697 112 3S -0.00148 -0.00319 0.00165 -0.00332 0.01104 113 3PX 0.00031 -0.00078 -0.00030 0.00055 0.00235 114 3PY -0.00086 -0.00100 0.00028 -0.00057 0.00142 115 3PZ 0.00146 0.00219 -0.00027 0.00123 -0.01151 116 4XX -0.00016 -0.00032 -0.00023 0.00067 -0.00161 117 4YY 0.00008 0.00021 0.00009 -0.00031 0.00023 118 4ZZ 0.00006 0.00022 0.00007 -0.00029 0.00126 119 4XY -0.00003 0.00011 -0.00002 0.00031 0.00120 120 4XZ -0.00021 0.00000 0.00002 -0.00015 0.00061 121 4YZ -0.00029 0.00036 -0.00011 0.00011 0.00132 122 16 H 1S -0.00050 -0.00051 -0.00094 0.00273 -0.00763 123 2S 0.00055 0.00035 -0.00200 0.00547 -0.01685 124 17 H 1S 0.00045 0.00164 0.00063 -0.00138 0.00488 125 2S 0.00001 0.00218 0.00066 -0.00226 0.01324 126 18 O 1S 0.00027 0.00064 0.00003 0.00038 0.00239 127 2S -0.00065 -0.00182 0.00010 -0.00105 -0.00426 128 2PX 0.00043 -0.00853 -0.00146 0.00391 -0.04304 129 2PY -0.00414 -0.00308 -0.00082 -0.00068 0.00104 130 2PZ 0.00616 0.00134 -0.00083 0.00296 -0.03262 131 3S -0.00284 -0.00272 -0.00062 -0.00217 -0.01710 132 3PX 0.00001 -0.00715 -0.00134 0.00260 -0.03880 133 3PY -0.00403 -0.00308 -0.00076 -0.00014 0.00032 134 3PZ 0.00530 0.00039 -0.00103 0.00345 -0.03014 135 4XX -0.00014 0.00008 0.00009 -0.00010 0.00275 136 4YY 0.00004 -0.00003 0.00004 0.00005 0.00045 137 4ZZ 0.00006 -0.00024 0.00015 -0.00011 -0.00128 138 4XY 0.00017 -0.00002 -0.00003 0.00009 -0.00141 139 4XZ 0.00000 0.00006 -0.00002 0.00004 0.00042 140 4YZ -0.00008 -0.00028 0.00002 -0.00009 -0.00003 141 19 O 1S 0.00030 -0.00252 0.00025 -0.00140 0.00322 142 2S -0.00116 0.00539 -0.00130 0.00318 -0.00264 143 2PX -0.00314 0.00052 -0.00317 0.01247 -0.00853 144 2PY -0.00246 0.00905 -0.00082 -0.00223 0.00005 145 2PZ -0.00083 -0.00038 -0.00062 0.00105 -0.00173 146 3S 0.00162 0.01045 0.00114 0.00790 -0.03875 147 3PX -0.00071 0.00211 -0.00189 0.01051 -0.01371 148 3PY -0.00217 0.00531 -0.00093 -0.00179 0.00430 149 3PZ 0.00107 0.00269 -0.00173 0.00208 0.00206 150 4XX -0.00078 -0.00088 -0.00008 -0.00055 0.00230 151 4YY 0.00045 -0.00030 -0.00033 -0.00005 0.00142 152 4ZZ -0.00011 0.00018 -0.00035 0.00000 0.00131 153 4XY 0.00008 -0.00009 0.00003 -0.00064 0.00059 154 4XZ 0.00013 -0.00014 -0.00017 -0.00006 0.00018 155 4YZ 0.00054 0.00048 0.00007 0.00021 -0.00132 156 20 C 1S 0.00408 0.00292 -0.00178 0.00269 -0.00920 157 2S -0.00634 -0.00298 0.00265 -0.00452 0.02101 158 2PX -0.01727 -0.02259 0.00504 -0.01913 0.03138 159 2PY -0.01447 -0.01734 0.00170 -0.00504 0.01828 160 2PZ -0.00487 -0.01181 0.00224 -0.00609 0.00583 161 3S -0.02951 -0.02848 0.00362 -0.01132 0.05403 162 3PX -0.01403 -0.01789 0.00660 -0.01009 0.00587 163 3PY 0.00486 0.00478 0.00256 -0.00679 0.01974 164 3PZ -0.00815 -0.01338 0.00154 -0.01149 0.02475 165 4XX 0.00033 -0.00067 -0.00079 0.00083 -0.00598 166 4YY 0.00113 0.00161 -0.00013 -0.00023 0.00213 167 4ZZ -0.00055 -0.00051 -0.00029 0.00012 0.00135 168 4XY 0.00137 0.00017 0.00016 -0.00026 -0.00434 169 4XZ 0.00012 -0.00046 0.00048 -0.00093 -0.00196 170 4YZ 0.00127 0.00062 -0.00029 0.00044 -0.00517 171 21 H 1S -0.00805 -0.00416 0.00083 -0.00296 0.02684 172 2S -0.00436 -0.00117 0.00005 -0.00132 0.01970 173 22 C 1S -0.00154 -0.00261 -0.00069 0.00137 -0.01089 174 2S 0.00206 0.00377 0.00058 -0.00173 0.02272 175 2PX -0.00479 0.00465 0.00296 -0.00819 0.07784 176 2PY 0.00971 0.01644 0.00009 0.00136 -0.01166 177 2PZ -0.00401 0.00640 0.00128 -0.00390 0.05910 178 3S 0.02038 0.02624 0.00390 -0.00676 0.05252 179 3PX -0.00386 0.00369 0.00128 -0.00638 0.05989 180 3PY 0.01137 0.01246 0.00151 -0.00183 -0.02891 181 3PZ -0.00076 0.00673 0.00188 -0.00092 0.04679 182 4XX -0.00022 0.00028 -0.00022 0.00029 -0.00077 183 4YY 0.00017 0.00016 -0.00006 0.00020 0.00040 184 4ZZ -0.00023 -0.00084 -0.00029 0.00039 -0.00168 185 4XY -0.00116 -0.00147 0.00007 -0.00073 0.00112 186 4XZ 0.00024 0.00089 0.00015 -0.00017 0.00113 187 4YZ -0.00057 -0.00104 0.00021 -0.00063 0.00166 188 23 H 1S -0.00202 -0.00895 0.00040 -0.00107 -0.00591 189 2S -0.00284 -0.01063 0.00059 -0.00059 -0.02537 21 22 23 24 25 21 2PY 0.41334 22 2PZ 0.00266 0.39024 23 3S -0.01120 -0.02946 0.25014 24 3PX 0.01272 0.07525 0.00528 0.12002 25 3PY 0.13843 0.02580 -0.00771 0.02130 0.06237 26 3PZ 0.00574 0.16795 -0.01272 0.06579 0.01397 27 4XX 0.00593 -0.00343 -0.00562 -0.00525 -0.00006 28 4YY -0.01307 -0.00041 -0.00311 0.00157 -0.00297 29 4ZZ 0.01026 -0.00256 -0.00246 0.00263 0.00301 30 4XY -0.00023 -0.01075 0.00262 -0.00017 0.00037 31 4XZ -0.00920 0.00218 -0.00814 -0.00040 -0.00261 32 4YZ -0.00197 0.01031 -0.00707 -0.00159 0.00072 33 4 C 1S 0.07797 -0.00357 -0.00468 -0.00094 0.01401 34 2S -0.16058 0.00086 0.03451 -0.00533 -0.04349 35 2PX -0.00844 0.08835 0.00797 0.08532 -0.01549 36 2PY -0.31236 0.00030 0.12659 0.01489 -0.09114 37 2PZ -0.00049 0.08703 0.05757 0.03725 -0.01195 38 3S -0.12661 0.05750 -0.01750 0.01591 -0.01405 39 3PX -0.01484 0.03724 0.01592 0.04728 -0.01986 40 3PY -0.09114 0.01187 0.01403 0.01987 -0.01363 41 3PZ 0.01851 0.07393 0.02529 0.03344 0.00057 42 4XX 0.00872 -0.00017 -0.00630 0.00086 0.00383 43 4YY -0.00580 0.00049 0.01205 0.00009 -0.00269 44 4ZZ 0.00925 -0.00154 -0.00574 -0.00114 0.00260 45 4XY 0.00146 0.00018 0.00225 0.00623 0.00083 46 4XZ -0.00312 -0.00043 0.00359 0.00029 -0.00186 47 4YZ 0.00021 0.01359 -0.00427 0.00435 0.00192 48 5 C 1S -0.01224 0.00586 -0.00302 0.00672 -0.00509 49 2S 0.03291 -0.01500 -0.01978 -0.00623 0.01885 50 2PX 0.03168 -0.02711 0.05038 -0.04991 -0.02128 51 2PY 0.03375 -0.00709 -0.09131 0.00083 0.05080 52 2PZ -0.01505 -0.00552 -0.01051 -0.00962 -0.00763 53 3S 0.02418 -0.04544 -0.00893 0.00720 0.01228 54 3PX 0.01849 -0.03622 0.03725 -0.03357 -0.01962 55 3PY -0.00563 -0.01117 -0.02369 -0.00134 0.00591 56 3PZ -0.02547 -0.01415 0.01303 -0.03090 -0.01856 57 4XX 0.00245 0.00490 -0.00039 0.00408 0.00039 58 4YY -0.00979 0.00043 0.00673 -0.00057 -0.00498 59 4ZZ 0.00242 -0.00350 -0.00420 -0.00209 0.00247 60 4XY -0.00569 0.00147 0.00341 -0.00024 -0.00201 61 4XZ -0.00138 0.00178 0.00159 0.00231 -0.00038 62 4YZ 0.00452 0.00111 -0.00236 0.00190 0.00139 63 6 H 1S -0.03521 0.00130 0.05609 -0.00087 -0.03258 64 2S -0.06879 0.00304 0.06422 -0.00663 -0.04800 65 7 C 1S 0.00155 0.01145 0.00523 -0.00086 0.00402 66 2S -0.00590 -0.02806 -0.00899 -0.00033 -0.00849 67 2PX -0.01086 -0.03289 -0.02772 -0.00834 -0.02934 68 2PY 0.00421 -0.00690 0.00916 -0.00778 0.00645 69 2PZ 0.00701 0.02307 0.00221 -0.01028 0.03196 70 3S 0.01090 -0.07811 0.01674 -0.02534 -0.02144 71 3PX -0.00744 -0.01495 -0.00631 -0.00640 -0.01540 72 3PY 0.00451 -0.02097 -0.01092 -0.00283 0.00707 73 3PZ -0.00838 0.02258 -0.00611 -0.00785 0.01123 74 4XX 0.00219 0.00525 0.00156 0.00185 0.00296 75 4YY -0.00171 -0.00200 -0.00276 0.00146 0.00003 76 4ZZ 0.00096 -0.00132 0.00089 -0.00367 -0.00188 77 4XY 0.00013 0.00012 -0.00124 0.00086 -0.00104 78 4XZ -0.00304 -0.00928 -0.00203 -0.00284 -0.00236 79 4YZ 0.00172 0.00056 -0.00073 -0.00128 0.00183 80 8 H 1S 0.01532 0.03244 0.01771 0.00666 0.02872 81 2S 0.02104 0.07098 0.02305 0.01665 0.03780 82 9 H 1S -0.00310 -0.02867 -0.01231 -0.01934 -0.00436 83 2S 0.00013 -0.02535 -0.01122 -0.01786 -0.00456 84 10 C 1S -0.00375 0.00577 0.01091 -0.00010 -0.00349 85 2S 0.00681 -0.01508 -0.02105 -0.00217 0.00598 86 2PX 0.00763 -0.00880 -0.01311 -0.00581 0.01726 87 2PY -0.01159 -0.00381 -0.01908 0.01994 -0.00706 88 2PZ -0.02367 0.02037 0.07870 -0.00219 -0.02450 89 3S 0.03020 -0.00944 -0.06110 0.01893 0.02947 90 3PX 0.00183 -0.00167 -0.00820 -0.00076 0.00912 91 3PY -0.00889 0.00192 -0.01691 0.01748 -0.00054 92 3PZ -0.02433 0.00454 0.04097 -0.00209 -0.01699 93 4XX 0.00022 0.00077 0.00343 -0.00067 -0.00109 94 4YY -0.00192 -0.00177 0.00111 -0.00062 -0.00183 95 4ZZ 0.00197 0.00059 -0.00283 0.00075 0.00254 96 4XY -0.00100 -0.00059 -0.00078 0.00013 -0.00123 97 4XZ -0.00088 0.00064 0.00000 0.00164 0.00060 98 4YZ 0.00015 0.00008 -0.00127 0.00001 0.00086 99 11 H 1S -0.00229 -0.00061 0.01949 -0.00705 -0.01408 100 2S -0.00699 -0.00763 0.02803 -0.01618 -0.02156 101 12 H 1S 0.00018 0.00657 0.02055 -0.00050 0.00488 102 2S 0.00379 0.01957 0.01846 0.01193 0.00768 103 13 H 1S 0.13084 -0.18745 0.11510 0.03240 0.03914 104 2S 0.11792 -0.18083 0.05423 0.01787 0.02560 105 14 H 1S 0.04293 0.01320 -0.06038 0.00248 0.01990 106 2S 0.08631 0.03941 -0.06760 0.00572 0.03825 107 15 C 1S 0.00057 -0.00049 0.00279 -0.00243 0.00033 108 2S -0.00021 0.00169 -0.00557 0.00497 -0.00172 109 2PX -0.00063 0.00144 -0.01185 0.00677 -0.00379 110 2PY -0.00156 -0.00201 -0.00972 0.00404 -0.00216 111 2PZ -0.00135 -0.00801 -0.00518 -0.00459 -0.00088 112 3S -0.00436 0.00236 -0.00761 0.00956 -0.00351 113 3PX -0.00139 0.00356 -0.00087 0.00233 -0.00135 114 3PY -0.00024 0.00167 0.00171 0.00068 -0.00043 115 3PZ -0.00190 -0.00959 0.00309 -0.01174 -0.00035 116 4XX 0.00012 -0.00048 0.00206 -0.00194 0.00033 117 4YY -0.00001 0.00004 0.00078 -0.00019 0.00022 118 4ZZ 0.00012 0.00031 -0.00281 0.00202 -0.00041 119 4XY 0.00028 0.00135 -0.00118 0.00160 0.00109 120 4XZ 0.00025 0.00047 0.00047 0.00030 0.00028 121 4YZ 0.00029 0.00149 0.00189 0.00040 0.00074 122 16 H 1S -0.00023 -0.00253 0.01091 -0.00931 0.00200 123 2S -0.00112 -0.00556 0.01800 -0.01865 0.00256 124 17 H 1S 0.00007 0.00086 -0.01207 0.00796 -0.00186 125 2S 0.00430 0.00873 -0.01740 0.01862 -0.00054 126 18 O 1S 0.00041 0.00198 -0.00543 0.00315 0.00232 127 2S -0.00032 -0.00298 0.01365 -0.00674 -0.00621 128 2PX -0.00711 -0.03016 0.02275 -0.04390 -0.01551 129 2PY -0.00082 0.00201 0.01674 -0.00766 -0.00398 130 2PZ -0.00412 -0.02208 0.01050 -0.03163 -0.00334 131 3S -0.00387 -0.01806 0.01898 -0.01955 -0.00642 132 3PX -0.00824 -0.03034 0.01856 -0.03924 -0.01310 133 3PY -0.00031 0.00158 0.01305 -0.00582 -0.00227 134 3PZ -0.00422 -0.01985 0.01216 -0.02963 -0.00472 135 4XX 0.00069 0.00236 -0.00049 0.00241 0.00063 136 4YY 0.00012 0.00073 0.00033 0.00017 -0.00018 137 4ZZ 0.00009 -0.00096 -0.00012 -0.00105 -0.00029 138 4XY -0.00026 -0.00123 0.00099 -0.00170 -0.00061 139 4XZ 0.00002 0.00035 -0.00059 0.00058 0.00016 140 4YZ 0.00013 -0.00002 -0.00005 -0.00005 -0.00005 141 19 O 1S -0.00047 0.00086 0.00079 0.00142 -0.00426 142 2S 0.00154 0.00028 -0.00745 0.00210 0.00989 143 2PX 0.00185 0.00690 0.01271 -0.00820 0.01626 144 2PY 0.00070 0.00066 0.03843 -0.01578 0.00469 145 2PZ -0.00194 0.00447 0.04580 -0.02058 0.00924 146 3S 0.00181 -0.01429 0.00171 -0.02454 0.01278 147 3PX 0.00021 0.00372 0.01071 -0.01126 0.01246 148 3PY 0.00012 0.00181 0.02535 -0.00766 0.00281 149 3PZ -0.00176 0.00527 0.03143 -0.01287 0.00864 150 4XX 0.00019 0.00099 0.00069 0.00148 -0.00013 151 4YY 0.00003 0.00070 -0.00216 0.00173 -0.00044 152 4ZZ 0.00040 0.00115 -0.00044 0.00103 0.00032 153 4XY -0.00017 -0.00032 0.00004 0.00020 -0.00066 154 4XZ -0.00001 -0.00009 0.00101 -0.00032 -0.00012 155 4YZ -0.00016 -0.00089 -0.00164 -0.00030 -0.00037 156 20 C 1S -0.00007 -0.00380 0.00661 -0.00951 0.00149 157 2S -0.00007 0.01060 -0.01528 0.02243 -0.00030 158 2PX 0.00231 0.00562 0.01129 0.02170 -0.01370 159 2PY 0.00154 0.01159 -0.00912 0.01859 -0.00230 160 2PZ 0.00214 -0.00873 -0.00468 0.01006 -0.00719 161 3S -0.00007 0.02769 -0.00270 0.04292 -0.01051 162 3PX 0.00333 -0.00106 0.00186 0.00793 -0.00920 163 3PY -0.00116 0.01112 -0.00726 0.01496 -0.00065 164 3PZ 0.00224 -0.00965 0.00408 0.01277 -0.00994 165 4XX -0.00039 -0.00412 -0.00147 -0.00315 -0.00123 166 4YY -0.00021 0.00109 0.00113 0.00075 0.00027 167 4ZZ -0.00021 0.00082 0.00124 0.00017 0.00052 168 4XY -0.00101 -0.00387 0.00143 -0.00423 -0.00158 169 4XZ -0.00047 -0.00187 0.00108 -0.00206 -0.00124 170 4YZ -0.00091 -0.00430 0.00187 -0.00492 -0.00049 171 21 H 1S 0.00212 0.02060 -0.00648 0.02164 0.00338 172 2S 0.00413 0.00497 -0.00198 0.01156 0.00512 173 22 C 1S -0.00262 -0.00738 0.00208 -0.00807 -0.00240 174 2S 0.00401 0.01701 0.00404 0.01433 0.00315 175 2PX 0.01577 0.05633 -0.03495 0.07604 0.02117 176 2PY -0.00431 -0.01179 0.00093 -0.01108 0.00160 177 2PZ 0.01022 0.04331 -0.02187 0.05773 0.01047 178 3S 0.01289 0.03692 -0.01674 0.04058 0.01633 179 3PX 0.01206 0.04008 -0.01876 0.05292 0.01495 180 3PY -0.00200 -0.02425 -0.00028 -0.02559 0.00053 181 3PZ 0.01427 0.04465 -0.02373 0.04987 0.01448 182 4XX -0.00019 0.00000 -0.00100 0.00035 0.00038 183 4YY -0.00036 0.00041 -0.00034 0.00066 -0.00015 184 4ZZ -0.00028 -0.00081 0.00145 -0.00195 -0.00056 185 4XY 0.00003 -0.00003 0.00061 0.00072 -0.00100 186 4XZ 0.00034 0.00071 -0.00230 0.00173 0.00120 187 4YZ 0.00047 0.00061 -0.00015 0.00124 -0.00023 188 23 H 1S 0.00079 -0.00432 0.00814 -0.00940 -0.00346 189 2S 0.00061 -0.01694 0.00619 -0.02185 -0.00529 26 27 28 29 30 26 3PZ 0.09331 27 4XX -0.00247 0.00092 28 4YY 0.00079 -0.00023 0.00114 29 4ZZ 0.00047 0.00022 -0.00019 0.00089 30 4XY -0.00331 -0.00019 0.00000 0.00032 0.00095 31 4XZ 0.00111 0.00007 0.00048 -0.00026 -0.00017 32 4YZ 0.00212 -0.00003 0.00014 -0.00011 -0.00042 33 4 C 1S -0.00371 0.00249 -0.00695 0.00269 0.00016 34 2S 0.00938 -0.00552 0.01218 -0.00612 0.00021 35 2PX 0.04786 -0.00010 -0.00109 -0.00091 -0.01297 36 2PY -0.01859 -0.00873 0.00580 -0.00925 0.00145 37 2PZ 0.07390 -0.00017 0.00051 -0.00156 -0.00018 38 3S 0.02529 -0.00630 0.01204 -0.00574 -0.00226 39 3PX 0.03343 0.00086 0.00009 -0.00114 -0.00623 40 3PY -0.00059 -0.00383 0.00269 -0.00259 0.00083 41 3PZ 0.04481 0.00015 -0.00089 -0.00106 -0.00341 42 4XX 0.00015 0.00022 -0.00029 0.00036 0.00031 43 4YY -0.00090 -0.00029 -0.00016 -0.00028 -0.00013 44 4ZZ -0.00105 0.00036 -0.00028 0.00033 -0.00028 45 4XY 0.00342 -0.00031 0.00013 0.00028 0.00043 46 4XZ -0.00022 0.00000 -0.00023 -0.00005 0.00005 47 4YZ 0.00545 -0.00020 0.00009 -0.00003 -0.00050 48 5 C 1S -0.00511 0.00018 -0.00096 -0.00025 -0.00180 49 2S -0.00130 -0.00040 0.00214 0.00079 0.00376 50 2PX 0.00965 0.00314 0.00147 -0.00075 -0.00179 51 2PY 0.00109 -0.00096 0.00422 0.00076 0.00591 52 2PZ -0.02947 0.00187 -0.00324 -0.00147 -0.00818 53 3S -0.00387 0.00001 0.00136 0.00112 0.00563 54 3PX -0.00657 0.00305 -0.00079 -0.00047 -0.00236 55 3PY -0.00061 0.00037 0.00088 -0.00001 0.00276 56 3PZ -0.02248 0.00163 -0.00087 -0.00208 -0.00456 57 4XX 0.00387 0.00008 0.00005 -0.00004 -0.00039 58 4YY -0.00061 -0.00015 -0.00003 -0.00027 -0.00013 59 4ZZ -0.00267 0.00001 -0.00001 0.00015 0.00015 60 4XY 0.00151 -0.00021 0.00031 -0.00018 0.00009 61 4XZ 0.00107 -0.00001 -0.00021 -0.00003 -0.00008 62 4YZ 0.00022 0.00008 -0.00023 0.00018 -0.00029 63 6 H 1S -0.00070 -0.00029 -0.00127 -0.00082 -0.00167 64 2S -0.00211 -0.00007 -0.00118 -0.00192 -0.00249 65 7 C 1S 0.00806 -0.00046 0.00081 -0.00156 -0.00079 66 2S -0.01522 0.00036 -0.00158 0.00302 0.00173 67 2PX -0.02851 0.00027 -0.00138 0.00377 0.00102 68 2PY -0.00236 0.00009 -0.00124 0.00210 0.00250 69 2PZ -0.00727 -0.00133 0.00397 -0.00733 -0.00402 70 3S -0.03852 0.00276 -0.00434 0.00350 0.00172 71 3PX -0.01190 0.00006 -0.00070 0.00170 0.00039 72 3PY -0.00932 -0.00008 0.00008 0.00119 0.00209 73 3PZ -0.00484 -0.00042 0.00203 -0.00434 -0.00271 74 4XX 0.00260 -0.00019 0.00007 -0.00013 -0.00006 75 4YY -0.00033 -0.00015 0.00035 -0.00004 0.00000 76 4ZZ -0.00192 0.00036 -0.00033 0.00002 -0.00010 77 4XY -0.00037 -0.00004 0.00002 0.00015 0.00001 78 4XZ -0.00494 0.00027 0.00010 -0.00019 -0.00001 79 4YZ -0.00127 0.00005 -0.00011 -0.00019 -0.00008 80 8 H 1S 0.01868 -0.00089 0.00033 -0.00156 -0.00015 81 2S 0.03880 -0.00252 0.00077 -0.00124 -0.00046 82 9 H 1S -0.03019 0.00081 -0.00014 -0.00072 -0.00062 83 2S -0.02563 0.00164 -0.00013 -0.00169 -0.00141 84 10 C 1S 0.00343 0.00000 -0.00020 -0.00037 0.00004 85 2S -0.00989 0.00002 0.00036 0.00057 -0.00040 86 2PX -0.00098 -0.00032 -0.00066 0.00085 0.00037 87 2PY 0.00331 -0.00082 0.00190 -0.00047 -0.00034 88 2PZ 0.03397 -0.00066 0.00059 -0.00074 0.00159 89 3S -0.00434 -0.00151 0.00205 0.00193 0.00050 90 3PX 0.00002 -0.00052 0.00004 0.00043 0.00021 91 3PY 0.00540 -0.00108 0.00223 -0.00055 -0.00015 92 3PZ 0.01557 -0.00033 0.00057 -0.00069 0.00145 93 4XX 0.00115 0.00006 0.00000 -0.00005 -0.00006 94 4YY -0.00139 0.00004 -0.00008 0.00000 -0.00012 95 4ZZ 0.00033 -0.00006 0.00004 0.00005 0.00026 96 4XY -0.00081 -0.00002 0.00002 0.00008 0.00008 97 4XZ 0.00082 -0.00009 -0.00005 0.00005 0.00014 98 4YZ -0.00131 -0.00003 0.00008 -0.00019 -0.00027 99 11 H 1S 0.00037 0.00055 0.00013 -0.00009 0.00000 100 2S -0.00399 0.00080 0.00006 -0.00013 -0.00028 101 12 H 1S 0.01533 -0.00054 -0.00031 0.00069 0.00159 102 2S 0.02316 -0.00055 -0.00064 0.00071 0.00181 103 13 H 1S -0.05971 -0.00193 -0.00406 0.00550 0.00786 104 2S -0.05144 0.00068 -0.00361 0.00646 0.00774 105 14 H 1S -0.00277 0.00081 0.00185 0.00080 -0.00512 106 2S 0.00228 0.00160 -0.00152 0.00192 -0.00529 107 15 C 1S -0.00011 -0.00014 -0.00001 -0.00005 0.00008 108 2S 0.00179 0.00027 -0.00017 0.00000 -0.00016 109 2PX 0.00029 0.00038 -0.00030 -0.00020 -0.00013 110 2PY -0.00347 0.00025 0.00004 0.00020 0.00006 111 2PZ -0.00843 -0.00017 0.00010 0.00011 0.00029 112 3S 0.00354 0.00052 -0.00031 -0.00026 -0.00027 113 3PX 0.00239 0.00000 0.00001 -0.00012 -0.00013 114 3PY 0.00243 -0.00004 -0.00003 0.00002 0.00009 115 3PZ -0.00790 -0.00057 0.00029 0.00067 0.00046 116 4XX -0.00015 -0.00011 0.00009 0.00013 0.00005 117 4YY 0.00015 0.00000 -0.00002 0.00000 -0.00001 118 4ZZ -0.00013 0.00010 -0.00006 -0.00011 -0.00004 119 4XY 0.00084 -0.00006 0.00004 0.00008 0.00006 120 4XZ 0.00039 0.00001 -0.00002 -0.00001 -0.00002 121 4YZ 0.00206 -0.00009 0.00003 0.00004 0.00007 122 16 H 1S -0.00084 -0.00050 0.00037 0.00047 0.00021 123 2S -0.00354 -0.00101 0.00070 0.00082 0.00047 124 17 H 1S -0.00144 0.00039 -0.00023 -0.00041 -0.00014 125 2S 0.00368 0.00096 -0.00051 -0.00114 -0.00053 126 18 O 1S 0.00044 0.00000 -0.00004 0.00000 -0.00015 127 2S 0.00084 0.00009 0.00004 -0.00011 0.00016 128 2PX -0.02319 -0.00031 0.00041 0.00058 -0.00003 129 2PY 0.01235 -0.00001 -0.00024 -0.00028 -0.00001 130 2PZ -0.02613 -0.00068 0.00034 0.00066 -0.00025 131 3S -0.00832 -0.00044 0.00028 0.00054 0.00178 132 3PX -0.02232 -0.00021 0.00031 0.00046 0.00025 133 3PY 0.00876 -0.00012 -0.00018 -0.00004 0.00020 134 3PZ -0.02175 -0.00053 0.00030 0.00051 -0.00043 135 4XX 0.00160 0.00002 -0.00002 -0.00001 -0.00007 136 4YY 0.00088 0.00002 -0.00002 -0.00004 -0.00007 137 4ZZ -0.00081 0.00007 -0.00002 -0.00003 -0.00009 138 4XY -0.00083 -0.00003 0.00003 0.00003 0.00002 139 4XZ 0.00001 -0.00001 0.00000 0.00000 -0.00001 140 4YZ -0.00032 0.00003 -0.00002 0.00000 -0.00006 141 19 O 1S 0.00192 0.00007 -0.00006 -0.00013 0.00001 142 2S -0.00329 -0.00017 0.00022 0.00056 0.00003 143 2PX 0.00865 -0.00236 0.00167 0.00254 0.00169 144 2PY 0.01121 -0.00047 -0.00014 -0.00020 0.00006 145 2PZ 0.01857 -0.00184 0.00100 0.00209 0.00139 146 3S -0.01833 -0.00011 0.00019 0.00009 -0.00011 147 3PX 0.00388 -0.00200 0.00128 0.00180 0.00141 148 3PY 0.00920 -0.00036 -0.00012 -0.00005 0.00014 149 3PZ 0.01392 -0.00202 0.00108 0.00199 0.00138 150 4XX 0.00156 0.00013 -0.00005 -0.00002 -0.00009 151 4YY 0.00007 0.00000 0.00002 0.00003 0.00000 152 4ZZ 0.00067 -0.00012 0.00001 0.00007 0.00009 153 4XY -0.00002 0.00009 -0.00007 -0.00009 -0.00005 154 4XZ 0.00034 0.00002 -0.00001 -0.00003 -0.00001 155 4YZ -0.00151 0.00002 0.00000 -0.00006 -0.00002 156 20 C 1S -0.00354 -0.00071 0.00004 -0.00029 0.00017 157 2S 0.00661 0.00088 -0.00016 0.00024 -0.00053 158 2PX 0.02090 0.00527 -0.00263 -0.00291 -0.00297 159 2PY 0.01559 0.00107 -0.00085 -0.00015 -0.00044 160 2PZ 0.00055 0.00439 -0.00130 -0.00244 -0.00268 161 3S 0.02493 0.00169 -0.00169 0.00040 -0.00083 162 3PX 0.00564 0.00394 -0.00184 -0.00224 -0.00266 163 3PY 0.01187 0.00085 0.00011 -0.00090 -0.00134 164 3PZ 0.00643 0.00308 -0.00116 -0.00129 -0.00149 165 4XX -0.00386 0.00026 -0.00010 -0.00023 -0.00008 166 4YY 0.00119 -0.00010 0.00008 0.00001 0.00001 167 4ZZ 0.00131 -0.00016 0.00007 0.00017 0.00011 168 4XY -0.00243 0.00005 0.00004 -0.00002 -0.00003 169 4XZ -0.00098 0.00017 -0.00010 -0.00012 -0.00007 170 4YZ -0.00297 0.00001 0.00007 0.00000 -0.00001 171 21 H 1S 0.01691 -0.00102 0.00002 0.00110 0.00076 172 2S 0.00923 -0.00140 0.00026 0.00141 0.00166 173 22 C 1S -0.00513 -0.00017 -0.00007 -0.00009 0.00015 174 2S 0.01320 0.00011 0.00011 0.00012 -0.00040 175 2PX 0.03847 0.00104 -0.00086 -0.00078 -0.00032 176 2PY -0.01331 -0.00106 0.00089 0.00044 0.00083 177 2PZ 0.03311 0.00011 -0.00024 -0.00054 0.00062 178 3S 0.02601 0.00024 0.00068 -0.00088 -0.00199 179 3PX 0.03149 -0.00003 -0.00029 -0.00002 0.00069 180 3PY -0.01797 -0.00019 0.00078 -0.00009 0.00034 181 3PZ 0.02777 -0.00002 -0.00031 -0.00039 -0.00057 182 4XX 0.00045 -0.00005 0.00003 -0.00002 0.00023 183 4YY -0.00027 0.00002 0.00000 -0.00001 -0.00009 184 4ZZ -0.00077 -0.00002 -0.00001 0.00004 -0.00008 185 4XY 0.00075 0.00027 -0.00012 -0.00015 -0.00017 186 4XZ -0.00001 -0.00005 0.00001 0.00003 0.00010 187 4YZ 0.00098 0.00026 -0.00010 -0.00014 -0.00022 188 23 H 1S -0.00179 0.00094 -0.00043 -0.00018 -0.00129 189 2S -0.01228 0.00117 -0.00052 -0.00024 -0.00125 31 32 33 34 35 31 4XZ 0.00067 32 4YZ 0.00028 0.00117 33 4 C 1S -0.00058 -0.00018 2.05271 34 2S 0.00150 -0.00009 -0.06213 0.32496 35 2PX 0.00061 0.00005 -0.00133 -0.00226 0.36895 36 2PY 0.00312 0.00023 0.00053 0.00162 -0.00011 37 2PZ -0.00043 -0.01358 -0.00083 0.00777 -0.03333 38 3S 0.00359 0.00429 -0.16067 0.24765 0.01951 39 3PX 0.00029 -0.00435 -0.00664 0.02275 0.18140 40 3PY 0.00185 0.00193 0.00378 -0.01621 -0.01322 41 3PZ -0.00022 -0.00545 0.00494 -0.01460 0.05968 42 4XX 0.00000 0.00020 -0.01431 -0.00947 -0.00800 43 4YY -0.00023 -0.00009 -0.01700 -0.00308 0.00427 44 4ZZ -0.00005 0.00003 -0.01612 -0.00534 0.00689 45 4XY -0.00005 -0.00050 0.00088 -0.00123 -0.00498 46 4XZ 0.00004 -0.00011 0.00455 -0.00944 -0.00068 47 4YZ 0.00011 0.00081 -0.00203 0.00342 0.00949 48 5 C 1S 0.00008 0.00116 0.01788 -0.03603 0.05989 49 2S -0.00016 -0.00224 -0.03385 0.06176 -0.12163 50 2PX -0.00173 -0.01076 -0.05513 0.11747 0.00718 51 2PY 0.00002 -0.00219 -0.03908 0.07551 -0.13791 52 2PZ 0.00049 -0.00079 0.04364 -0.08980 0.21169 53 3S -0.00036 -0.00433 -0.00917 0.03347 -0.13107 54 3PX -0.00133 -0.00703 -0.01230 0.03507 0.04978 55 3PY -0.00020 -0.00146 -0.00985 0.02574 -0.05360 56 3PZ 0.00042 -0.00175 0.00436 -0.01208 0.09569 57 4XX 0.00001 -0.00032 -0.00196 0.00316 0.01090 58 4YY 0.00009 0.00012 0.00153 -0.00338 0.00153 59 4ZZ 0.00001 0.00047 0.00017 -0.00118 -0.00180 60 4XY 0.00005 -0.00023 -0.00334 0.00665 -0.00345 61 4XZ 0.00004 0.00001 0.00415 -0.00765 0.00320 62 4YZ -0.00004 0.00003 0.00299 -0.00600 0.00807 63 6 H 1S 0.00027 0.00090 0.01211 -0.02454 0.02454 64 2S 0.00048 0.00055 0.01361 -0.02472 0.04778 65 7 C 1S 0.00073 0.00027 -0.00267 0.00503 -0.00128 66 2S -0.00157 -0.00069 0.00480 -0.00883 -0.00214 67 2PX -0.00129 -0.00015 0.00207 -0.00443 -0.00674 68 2PY -0.00116 0.00024 -0.00390 0.00856 -0.02849 69 2PZ 0.00607 0.00075 -0.00787 0.01255 0.01132 70 3S -0.00278 -0.00357 0.01324 -0.02297 0.02356 71 3PX -0.00059 -0.00017 0.00105 -0.00171 -0.00051 72 3PY -0.00026 -0.00024 -0.00348 0.00737 -0.02762 73 3PZ 0.00304 0.00128 -0.00485 0.00736 0.00613 74 4XX 0.00013 0.00012 -0.00029 0.00034 0.00037 75 4YY 0.00017 0.00008 -0.00010 0.00024 -0.00061 76 4ZZ -0.00024 -0.00004 0.00024 -0.00042 -0.00010 77 4XY -0.00004 0.00002 -0.00007 0.00035 -0.00023 78 4XZ 0.00024 -0.00032 -0.00019 0.00044 0.00102 79 4YZ 0.00013 -0.00005 0.00019 -0.00081 0.00128 80 8 H 1S 0.00073 0.00083 -0.00059 0.00017 -0.00193 81 2S 0.00081 0.00265 -0.00092 -0.00024 -0.00531 82 9 H 1S 0.00133 -0.00077 -0.00137 0.00184 0.00284 83 2S 0.00151 -0.00146 -0.00228 0.00336 0.01502 84 10 C 1S -0.00009 -0.00021 -0.00300 0.00562 -0.00514 85 2S 0.00017 0.00066 0.00650 -0.01506 0.01444 86 2PX -0.00006 0.00122 0.00839 -0.02186 -0.00070 87 2PY 0.00073 -0.00083 -0.00130 0.00317 -0.00227 88 2PZ 0.00000 -0.00020 -0.01208 0.03132 -0.04903 89 3S 0.00078 0.00335 0.00759 -0.01648 -0.00175 90 3PX 0.00014 0.00073 0.00454 -0.00903 -0.00130 91 3PY 0.00102 -0.00066 -0.00411 0.00871 -0.00733 92 3PZ 0.00003 -0.00060 -0.00802 0.01864 -0.04076 93 4XX -0.00003 -0.00020 -0.00114 0.00235 0.00086 94 4YY -0.00001 0.00000 0.00068 -0.00152 0.00309 95 4ZZ 0.00002 0.00013 -0.00030 0.00016 -0.00630 96 4XY -0.00002 0.00000 -0.00024 0.00073 -0.00134 97 4XZ 0.00004 0.00038 0.00130 -0.00292 -0.00157 98 4YZ 0.00018 0.00006 0.00054 -0.00141 0.00384 99 11 H 1S -0.00035 -0.00131 -0.00759 0.01927 -0.00232 100 2S -0.00060 -0.00304 -0.01116 0.02904 0.00206 101 12 H 1S -0.00023 0.00150 0.00158 -0.00347 -0.02934 102 2S -0.00036 0.00143 0.00141 -0.00404 -0.02932 103 13 H 1S -0.00827 -0.01088 0.01228 -0.02562 -0.01875 104 2S -0.00607 -0.01062 0.01464 -0.02568 -0.03387 105 14 H 1S 0.00002 0.00716 -0.06016 0.11224 0.13266 106 2S -0.00049 0.00782 -0.01303 0.02496 0.12152 107 15 C 1S -0.00009 0.00010 -0.00034 0.00050 -0.00186 108 2S 0.00011 -0.00026 0.00067 -0.00179 0.00525 109 2PX 0.00023 -0.00037 0.00089 -0.00226 0.00498 110 2PY 0.00024 -0.00019 -0.00109 0.00156 -0.00103 111 2PZ -0.00014 0.00024 0.00031 0.00003 -0.00697 112 3S 0.00021 -0.00048 0.00165 -0.00331 0.01102 113 3PX 0.00011 -0.00014 -0.00030 0.00055 0.00236 114 3PY 0.00008 0.00011 -0.00028 0.00057 -0.00140 115 3PZ -0.00021 0.00057 -0.00027 0.00123 -0.01150 116 4XX -0.00004 0.00009 -0.00023 0.00067 -0.00161 117 4YY 0.00002 0.00002 0.00009 -0.00031 0.00023 118 4ZZ 0.00001 -0.00009 0.00007 -0.00029 0.00126 119 4XY 0.00002 0.00010 0.00002 -0.00031 -0.00120 120 4XZ 0.00000 -0.00001 0.00002 -0.00015 0.00061 121 4YZ -0.00001 0.00012 0.00011 -0.00011 -0.00132 122 16 H 1S -0.00017 0.00044 -0.00094 0.00273 -0.00762 123 2S -0.00027 0.00086 -0.00199 0.00547 -0.01683 124 17 H 1S 0.00006 -0.00038 0.00063 -0.00138 0.00487 125 2S 0.00017 -0.00089 0.00066 -0.00226 0.01323 126 18 O 1S 0.00004 -0.00002 0.00025 -0.00140 0.00322 127 2S -0.00009 -0.00007 -0.00129 0.00317 -0.00263 128 2PX -0.00051 -0.00033 -0.00317 0.01246 -0.00851 129 2PY -0.00026 -0.00006 0.00082 0.00223 -0.00005 130 2PZ -0.00007 0.00020 -0.00061 0.00105 -0.00172 131 3S -0.00022 0.00067 0.00114 0.00790 -0.03871 132 3PX -0.00043 -0.00026 -0.00189 0.01050 -0.01369 133 3PY -0.00024 0.00007 0.00093 0.00179 -0.00429 134 3PZ -0.00015 0.00008 -0.00173 0.00209 0.00206 135 4XX 0.00002 -0.00004 -0.00008 -0.00055 0.00230 136 4YY 0.00000 -0.00003 -0.00033 -0.00005 0.00141 137 4ZZ -0.00001 -0.00008 -0.00035 0.00000 0.00131 138 4XY -0.00002 -0.00001 -0.00003 0.00064 -0.00059 139 4XZ 0.00001 0.00001 -0.00017 -0.00006 0.00018 140 4YZ 0.00000 -0.00005 -0.00007 -0.00021 0.00132 141 19 O 1S 0.00007 -0.00018 0.00003 0.00038 0.00239 142 2S -0.00008 0.00030 0.00010 -0.00105 -0.00426 143 2PX -0.00035 0.00253 -0.00146 0.00392 -0.04301 144 2PY -0.00047 0.00051 0.00082 0.00067 -0.00101 145 2PZ -0.00009 0.00235 -0.00083 0.00297 -0.03258 146 3S -0.00016 0.00123 -0.00062 -0.00217 -0.01712 147 3PX -0.00017 0.00239 -0.00134 0.00261 -0.03877 148 3PY -0.00034 0.00031 0.00076 0.00013 -0.00030 149 3PZ -0.00012 0.00209 -0.00103 0.00346 -0.03010 150 4XX 0.00000 -0.00014 0.00009 -0.00010 0.00275 151 4YY 0.00002 -0.00005 0.00004 0.00005 0.00045 152 4ZZ -0.00001 0.00008 0.00015 -0.00011 -0.00128 153 4XY 0.00000 -0.00010 0.00003 -0.00009 0.00141 154 4XZ -0.00002 -0.00002 -0.00002 0.00004 0.00042 155 4YZ 0.00001 -0.00002 -0.00002 0.00009 0.00003 156 20 C 1S -0.00039 0.00066 -0.00069 0.00137 -0.01090 157 2S 0.00088 -0.00094 0.00058 -0.00174 0.02274 158 2PX 0.00048 -0.00435 0.00297 -0.00820 0.07779 159 2PY 0.00018 -0.00114 -0.00009 -0.00136 0.01161 160 2PZ -0.00039 -0.00363 0.00128 -0.00391 0.05904 161 3S 0.00036 -0.00243 0.00390 -0.00678 0.05260 162 3PX 0.00043 -0.00313 0.00129 -0.00639 0.05983 163 3PY 0.00057 -0.00123 -0.00151 0.00182 0.02885 164 3PZ -0.00028 -0.00358 0.00188 -0.00093 0.04677 165 4XX -0.00007 -0.00014 -0.00022 0.00029 -0.00077 166 4YY 0.00004 0.00004 -0.00006 0.00020 0.00040 167 4ZZ -0.00001 0.00009 -0.00029 0.00039 -0.00168 168 4XY 0.00000 -0.00001 -0.00007 0.00073 -0.00112 169 4XZ -0.00003 -0.00009 0.00015 -0.00017 0.00113 170 4YZ -0.00008 0.00002 -0.00021 0.00063 -0.00166 171 21 H 1S 0.00068 0.00057 0.00040 -0.00107 -0.00592 172 2S 0.00025 0.00089 0.00059 -0.00059 -0.02537 173 22 C 1S -0.00014 0.00012 -0.00178 0.00269 -0.00919 174 2S 0.00022 -0.00031 0.00265 -0.00452 0.02099 175 2PX 0.00094 -0.00042 0.00503 -0.01912 0.03136 176 2PY 0.00028 0.00109 -0.00170 0.00504 -0.01828 177 2PZ 0.00048 0.00030 0.00224 -0.00609 0.00580 178 3S 0.00100 -0.00082 0.00361 -0.01131 0.05392 179 3PX 0.00051 0.00006 0.00659 -0.01009 0.00584 180 3PY 0.00015 0.00064 -0.00256 0.00680 -0.01976 181 3PZ 0.00056 0.00063 0.00154 -0.01149 0.02468 182 4XX -0.00002 0.00018 -0.00079 0.00083 -0.00598 183 4YY 0.00003 -0.00004 -0.00013 -0.00023 0.00212 184 4ZZ -0.00004 -0.00003 -0.00029 0.00012 0.00136 185 4XY 0.00000 -0.00028 -0.00016 0.00026 0.00433 186 4XZ 0.00003 0.00011 0.00048 -0.00093 -0.00196 187 4YZ -0.00001 -0.00028 0.00029 -0.00044 0.00517 188 23 H 1S -0.00016 -0.00121 0.00083 -0.00297 0.02682 189 2S -0.00024 -0.00070 0.00005 -0.00132 0.01966 36 37 38 39 40 36 2PY 0.41336 37 2PZ -0.00266 0.39022 38 3S 0.01123 -0.02945 0.25007 39 3PX -0.01274 0.07520 0.00531 0.11998 40 3PY 0.13842 -0.02577 0.00772 -0.02131 0.06236 41 3PZ -0.00572 0.16790 -0.01273 0.06576 -0.01394 42 4XX -0.00593 -0.00345 -0.00562 -0.00526 0.00007 43 4YY 0.01307 -0.00038 -0.00312 0.00157 0.00297 44 4ZZ -0.01026 -0.00257 -0.00245 0.00264 -0.00301 45 4XY -0.00025 0.01075 -0.00261 0.00016 0.00037 46 4XZ 0.00920 0.00220 -0.00814 -0.00040 0.00260 47 4YZ -0.00194 -0.01031 0.00706 0.00159 0.00073 48 5 C 1S 0.03623 -0.04301 0.01166 0.00739 0.00604 49 2S -0.07540 0.08348 0.01682 -0.03362 -0.00950 50 2PX -0.13530 0.24253 0.04577 0.07532 -0.09237 51 2PY -0.05082 0.06408 0.10485 -0.06147 0.00964 52 2PZ 0.08016 -0.01514 -0.05014 0.08996 0.03206 53 3S -0.05006 0.09081 -0.02628 -0.02878 -0.00108 54 3PX -0.06233 0.12903 -0.00786 0.06574 -0.05178 55 3PY -0.00542 0.02377 0.01882 -0.01762 0.00217 56 3PZ 0.03268 0.02877 -0.00662 0.05088 -0.00022 57 4XX -0.00515 0.00699 0.00431 0.00751 -0.00330 58 4YY 0.01234 -0.00143 -0.00596 0.00072 0.00312 59 4ZZ -0.00099 -0.01328 0.00226 -0.00471 0.00133 60 4XY 0.00258 0.00807 0.00402 0.00042 -0.00006 61 4XZ 0.00662 -0.00046 -0.00598 0.00115 0.00283 62 4YZ -0.00165 -0.00179 -0.00437 0.00323 0.00034 63 6 H 1S 0.03576 -0.01200 -0.06200 0.01712 0.00230 64 2S 0.07144 -0.01044 -0.05922 0.02895 0.00594 65 7 C 1S 0.00375 0.00577 0.01090 -0.00010 0.00349 66 2S -0.00681 -0.01509 -0.02106 -0.00217 -0.00597 67 2PX -0.00762 -0.00881 -0.01308 -0.00580 -0.01725 68 2PY -0.01162 0.00380 0.01904 -0.01994 -0.00709 69 2PZ 0.02366 0.02039 0.07872 -0.00221 0.02447 70 3S -0.03015 -0.00947 -0.06109 0.01893 -0.02944 71 3PX -0.00181 -0.00166 -0.00818 -0.00075 -0.00911 72 3PY -0.00893 -0.00192 0.01689 -0.01748 -0.00056 73 3PZ 0.02431 0.00453 0.04099 -0.00212 0.01698 74 4XX -0.00022 0.00077 0.00343 -0.00067 0.00109 75 4YY 0.00192 -0.00177 0.00111 -0.00062 0.00183 76 4ZZ -0.00197 0.00059 -0.00283 0.00075 -0.00254 77 4XY -0.00100 0.00059 0.00078 -0.00013 -0.00123 78 4XZ 0.00088 0.00064 0.00000 0.00164 -0.00060 79 4YZ 0.00015 -0.00008 0.00128 -0.00001 0.00086 80 8 H 1S 0.00229 -0.00060 0.01949 -0.00704 0.01407 81 2S 0.00698 -0.00758 0.02802 -0.01614 0.02153 82 9 H 1S -0.00018 0.00656 0.02056 -0.00051 -0.00489 83 2S -0.00380 0.01956 0.01848 0.01192 -0.00768 84 10 C 1S -0.00156 0.01145 0.00523 -0.00086 -0.00403 85 2S 0.00593 -0.02805 -0.00899 -0.00032 0.00850 86 2PX 0.01088 -0.03289 -0.02769 -0.00837 0.02937 87 2PY 0.00421 0.00688 -0.00918 0.00778 0.00649 88 2PZ -0.00704 0.02308 0.00219 -0.01027 -0.03196 89 3S -0.01090 -0.07810 0.01672 -0.02531 0.02143 90 3PX 0.00744 -0.01497 -0.00631 -0.00640 0.01540 91 3PY 0.00449 0.02096 0.01091 0.00283 0.00708 92 3PZ 0.00836 0.02262 -0.00608 -0.00785 -0.01122 93 4XX -0.00219 0.00526 0.00156 0.00186 -0.00297 94 4YY 0.00171 -0.00200 -0.00276 0.00146 -0.00003 95 4ZZ -0.00095 -0.00133 0.00089 -0.00367 0.00189 96 4XY 0.00012 -0.00011 0.00124 -0.00085 -0.00104 97 4XZ 0.00304 -0.00928 -0.00203 -0.00285 0.00235 98 4YZ 0.00173 -0.00056 0.00073 0.00128 0.00183 99 11 H 1S -0.01533 0.03244 0.01769 0.00669 -0.02874 100 2S -0.02107 0.07096 0.02302 0.01669 -0.03782 101 12 H 1S 0.00309 -0.02865 -0.01229 -0.01936 0.00436 102 2S -0.00014 -0.02535 -0.01120 -0.01791 0.00456 103 13 H 1S -0.04295 0.01317 -0.06039 0.00249 -0.01989 104 2S -0.08634 0.03934 -0.06760 0.00572 -0.03823 105 14 H 1S -0.13068 -0.18753 0.11509 0.03243 -0.03909 106 2S -0.11778 -0.18090 0.05422 0.01790 -0.02556 107 15 C 1S -0.00057 -0.00048 0.00278 -0.00243 -0.00033 108 2S 0.00021 0.00168 -0.00557 0.00496 0.00172 109 2PX 0.00063 0.00144 -0.01184 0.00676 0.00378 110 2PY -0.00156 0.00201 0.00972 -0.00403 -0.00216 111 2PZ 0.00135 -0.00801 -0.00516 -0.00460 0.00089 112 3S 0.00436 0.00235 -0.00760 0.00954 0.00351 113 3PX 0.00139 0.00356 -0.00088 0.00233 0.00134 114 3PY -0.00024 -0.00166 -0.00171 -0.00066 -0.00043 115 3PZ 0.00190 -0.00958 0.00307 -0.01173 0.00035 116 4XX -0.00012 -0.00048 0.00205 -0.00193 -0.00033 117 4YY 0.00001 0.00004 0.00078 -0.00019 -0.00022 118 4ZZ -0.00012 0.00030 -0.00281 0.00201 0.00042 119 4XY 0.00028 -0.00135 0.00118 -0.00160 0.00109 120 4XZ -0.00025 0.00047 0.00047 0.00030 -0.00028 121 4YZ 0.00029 -0.00148 -0.00189 -0.00040 0.00074 122 16 H 1S 0.00022 -0.00253 0.01088 -0.00929 -0.00201 123 2S 0.00112 -0.00554 0.01794 -0.01860 -0.00258 124 17 H 1S -0.00007 0.00085 -0.01204 0.00792 0.00187 125 2S -0.00430 0.00872 -0.01733 0.01857 0.00057 126 18 O 1S 0.00047 0.00086 0.00079 0.00141 0.00426 127 2S -0.00153 0.00027 -0.00745 0.00211 -0.00988 128 2PX -0.00184 0.00689 0.01261 -0.00814 -0.01629 129 2PY 0.00069 -0.00066 -0.03845 0.01578 0.00469 130 2PZ 0.00194 0.00447 0.04565 -0.02050 -0.00927 131 3S -0.00182 -0.01426 0.00169 -0.02450 -0.01277 132 3PX -0.00021 0.00372 0.01063 -0.01120 -0.01248 133 3PY 0.00011 -0.00181 -0.02536 0.00767 0.00281 134 3PZ 0.00177 0.00527 0.03132 -0.01280 -0.00866 135 4XX -0.00019 0.00099 0.00069 0.00147 0.00013 136 4YY -0.00003 0.00070 -0.00216 0.00173 0.00044 137 4ZZ -0.00040 0.00115 -0.00044 0.00103 -0.00032 138 4XY -0.00017 0.00032 -0.00004 -0.00020 -0.00066 139 4XZ 0.00001 -0.00009 0.00101 -0.00032 0.00012 140 4YZ -0.00016 0.00089 0.00163 0.00030 -0.00037 141 19 O 1S -0.00041 0.00198 -0.00544 0.00315 -0.00232 142 2S 0.00032 -0.00298 0.01365 -0.00674 0.00621 143 2PX 0.00710 -0.03013 0.02269 -0.04383 0.01547 144 2PY -0.00082 -0.00199 -0.01674 0.00768 -0.00397 145 2PZ 0.00411 -0.02203 0.01041 -0.03154 0.00331 146 3S 0.00388 -0.01807 0.01896 -0.01955 0.00642 147 3PX 0.00824 -0.03031 0.01850 -0.03918 0.01307 148 3PY -0.00031 -0.00156 -0.01304 0.00584 -0.00227 149 3PZ 0.00421 -0.01981 0.01208 -0.02955 0.00469 150 4XX -0.00069 0.00236 -0.00048 0.00241 -0.00063 151 4YY -0.00012 0.00073 0.00033 0.00017 0.00018 152 4ZZ -0.00009 -0.00096 -0.00012 -0.00105 0.00029 153 4XY -0.00026 0.00123 -0.00098 0.00170 -0.00061 154 4XZ -0.00002 0.00035 -0.00059 0.00058 -0.00016 155 4YZ 0.00013 0.00002 0.00005 0.00005 -0.00005 156 20 C 1S 0.00262 -0.00738 0.00207 -0.00808 0.00240 157 2S -0.00401 0.01701 0.00405 0.01434 -0.00315 158 2PX -0.01577 0.05626 -0.03488 0.07596 -0.02112 159 2PY -0.00430 0.01175 -0.00096 0.01104 0.00158 160 2PZ -0.01022 0.04325 -0.02180 0.05764 -0.01042 161 3S -0.01293 0.03696 -0.01671 0.04061 -0.01633 162 3PX -0.01205 0.04001 -0.01871 0.05284 -0.01491 163 3PY -0.00196 0.02418 0.00031 0.02552 0.00056 164 3PZ -0.01429 0.04461 -0.02366 0.04981 -0.01445 165 4XX 0.00019 0.00000 -0.00099 0.00035 -0.00038 166 4YY 0.00036 0.00041 -0.00034 0.00066 0.00015 167 4ZZ 0.00028 -0.00081 0.00145 -0.00194 0.00056 168 4XY 0.00003 0.00003 -0.00062 -0.00072 -0.00100 169 4XZ -0.00034 0.00071 -0.00230 0.00173 -0.00120 170 4YZ 0.00047 -0.00060 0.00014 -0.00123 -0.00023 171 21 H 1S -0.00079 -0.00433 0.00812 -0.00940 0.00344 172 2S -0.00062 -0.01693 0.00617 -0.02184 0.00527 173 22 C 1S 0.00007 -0.00379 0.00659 -0.00949 -0.00149 174 2S 0.00007 0.01059 -0.01525 0.02240 0.00031 175 2PX -0.00231 0.00561 0.01137 0.02163 0.01373 176 2PY 0.00155 -0.01158 0.00916 -0.01859 -0.00228 177 2PZ -0.00213 -0.00875 -0.00460 0.00999 0.00722 178 3S 0.00011 0.02762 -0.00264 0.04281 0.01055 179 3PX -0.00333 -0.00107 0.00192 0.00787 0.00922 180 3PY -0.00113 -0.01112 0.00724 -0.01495 -0.00065 181 3PZ -0.00221 -0.00970 0.00414 0.01269 0.00997 182 4XX 0.00039 -0.00411 -0.00147 -0.00315 0.00123 183 4YY 0.00021 0.00109 0.00114 0.00074 -0.00027 184 4ZZ 0.00021 0.00082 0.00123 0.00018 -0.00053 185 4XY -0.00101 0.00386 -0.00143 0.00423 -0.00157 186 4XZ 0.00047 -0.00187 0.00108 -0.00206 0.00124 187 4YZ -0.00091 0.00430 -0.00187 0.00491 -0.00049 188 23 H 1S -0.00212 0.02057 -0.00650 0.02163 -0.00339 189 2S -0.00410 0.00492 -0.00202 0.01155 -0.00512 41 42 43 44 45 41 3PZ 0.09327 42 4XX -0.00248 0.00092 43 4YY 0.00080 -0.00023 0.00114 44 4ZZ 0.00046 0.00022 -0.00019 0.00089 45 4XY 0.00330 0.00019 0.00000 -0.00032 0.00095 46 4XZ 0.00111 0.00007 0.00048 -0.00026 0.00017 47 4YZ -0.00212 0.00003 -0.00014 0.00011 -0.00042 48 5 C 1S 0.00475 -0.00160 0.00118 -0.00024 -0.00373 49 2S 0.00614 0.00278 -0.00343 0.00008 0.00671 50 2PX 0.09984 -0.00837 -0.00219 0.00219 0.00235 51 2PY 0.00563 0.00424 -0.01331 0.00189 -0.00162 52 2PZ 0.03876 -0.00520 0.00245 0.01018 -0.00838 53 3S 0.00200 0.00395 -0.00286 -0.00162 0.00854 54 3PX 0.06090 -0.00569 0.00026 0.00269 -0.00001 55 3PY -0.00262 0.00159 -0.00408 -0.00056 -0.00026 56 3PZ 0.03335 -0.00483 0.00198 0.00448 -0.00455 57 4XX 0.00592 -0.00025 -0.00020 0.00012 -0.00005 58 4YY -0.00082 -0.00024 0.00096 -0.00047 0.00024 59 4ZZ -0.00632 0.00025 -0.00037 0.00030 -0.00056 60 4XY 0.00233 -0.00028 0.00009 -0.00028 0.00027 61 4XZ 0.00064 0.00010 0.00031 -0.00010 0.00010 62 4YZ 0.00096 0.00001 0.00002 0.00044 -0.00010 63 6 H 1S -0.00667 -0.00145 0.00806 -0.00273 0.00411 64 2S -0.00121 -0.00308 0.00889 -0.00330 0.00214 65 7 C 1S 0.00343 0.00000 -0.00020 -0.00037 -0.00004 66 2S -0.00990 0.00002 0.00036 0.00057 0.00040 67 2PX -0.00097 -0.00032 -0.00065 0.00085 -0.00037 68 2PY -0.00332 0.00082 -0.00190 0.00047 -0.00034 69 2PZ 0.03399 -0.00066 0.00059 -0.00074 -0.00159 70 3S -0.00438 -0.00152 0.00205 0.00193 -0.00050 71 3PX 0.00003 -0.00053 0.00004 0.00043 -0.00021 72 3PY -0.00540 0.00108 -0.00223 0.00055 -0.00015 73 3PZ 0.01557 -0.00033 0.00057 -0.00068 -0.00145 74 4XX 0.00115 0.00006 0.00000 -0.00005 0.00006 75 4YY -0.00139 0.00004 -0.00008 0.00000 0.00012 76 4ZZ 0.00033 -0.00006 0.00004 0.00005 -0.00026 77 4XY 0.00081 0.00002 -0.00002 -0.00008 0.00008 78 4XZ 0.00082 -0.00009 -0.00005 0.00005 -0.00014 79 4YZ 0.00131 0.00003 -0.00008 0.00019 -0.00027 80 8 H 1S 0.00039 0.00055 0.00013 -0.00008 0.00000 81 2S -0.00394 0.00080 0.00006 -0.00013 0.00028 82 9 H 1S 0.01532 -0.00054 -0.00031 0.00069 -0.00159 83 2S 0.02316 -0.00055 -0.00064 0.00071 -0.00180 84 10 C 1S 0.00805 -0.00046 0.00081 -0.00156 0.00079 85 2S -0.01521 0.00036 -0.00158 0.00302 -0.00173 86 2PX -0.02849 0.00027 -0.00138 0.00378 -0.00102 87 2PY 0.00236 -0.00009 0.00124 -0.00209 0.00250 88 2PZ -0.00731 -0.00133 0.00397 -0.00733 0.00401 89 3S -0.03849 0.00276 -0.00435 0.00350 -0.00172 90 3PX -0.01190 0.00006 -0.00070 0.00170 -0.00039 91 3PY 0.00932 0.00007 -0.00008 -0.00119 0.00209 92 3PZ -0.00484 -0.00042 0.00203 -0.00435 0.00270 93 4XX 0.00260 -0.00019 0.00007 -0.00013 0.00006 94 4YY -0.00033 -0.00015 0.00035 -0.00005 0.00000 95 4ZZ -0.00192 0.00036 -0.00033 0.00002 0.00010 96 4XY 0.00038 0.00004 -0.00002 -0.00015 0.00001 97 4XZ -0.00493 0.00027 0.00010 -0.00019 0.00001 98 4YZ 0.00128 -0.00005 0.00011 0.00019 -0.00008 99 11 H 1S 0.01866 -0.00089 0.00033 -0.00156 0.00015 100 2S 0.03877 -0.00252 0.00078 -0.00124 0.00045 101 12 H 1S -0.03018 0.00081 -0.00014 -0.00072 0.00062 102 2S -0.02564 0.00164 -0.00013 -0.00169 0.00141 103 13 H 1S -0.00280 0.00081 0.00186 0.00079 0.00512 104 2S 0.00224 0.00160 -0.00150 0.00192 0.00529 105 14 H 1S -0.05973 -0.00192 -0.00408 0.00551 -0.00785 106 2S -0.05145 0.00069 -0.00363 0.00647 -0.00773 107 15 C 1S -0.00011 -0.00014 -0.00001 -0.00005 -0.00008 108 2S 0.00179 0.00027 -0.00017 0.00000 0.00016 109 2PX 0.00029 0.00038 -0.00030 -0.00020 0.00014 110 2PY 0.00348 -0.00025 -0.00004 -0.00020 0.00006 111 2PZ -0.00842 -0.00017 0.00010 0.00011 -0.00029 112 3S 0.00353 0.00052 -0.00031 -0.00026 0.00027 113 3PX 0.00239 0.00000 0.00001 -0.00012 0.00013 114 3PY -0.00242 0.00004 0.00003 -0.00003 0.00009 115 3PZ -0.00790 -0.00057 0.00029 0.00067 -0.00046 116 4XX -0.00015 -0.00011 0.00009 0.00013 -0.00005 117 4YY 0.00015 0.00000 -0.00002 0.00000 0.00001 118 4ZZ -0.00013 0.00010 -0.00006 -0.00011 0.00004 119 4XY -0.00084 0.00006 -0.00004 -0.00008 0.00006 120 4XZ 0.00039 0.00001 -0.00002 -0.00001 0.00002 121 4YZ -0.00206 0.00009 -0.00003 -0.00004 0.00007 122 16 H 1S -0.00085 -0.00050 0.00037 0.00047 -0.00021 123 2S -0.00355 -0.00101 0.00070 0.00082 -0.00047 124 17 H 1S -0.00143 0.00039 -0.00023 -0.00041 0.00014 125 2S 0.00369 0.00096 -0.00051 -0.00114 0.00053 126 18 O 1S 0.00192 0.00007 -0.00006 -0.00013 -0.00001 127 2S -0.00330 -0.00017 0.00022 0.00056 -0.00003 128 2PX 0.00862 -0.00235 0.00167 0.00253 -0.00170 129 2PY -0.01122 0.00047 0.00014 0.00020 0.00006 130 2PZ 0.01852 -0.00184 0.00100 0.00209 -0.00140 131 3S -0.01832 -0.00011 0.00019 0.00009 0.00011 132 3PX 0.00386 -0.00200 0.00128 0.00180 -0.00141 133 3PY -0.00921 0.00036 0.00012 0.00005 0.00014 134 3PZ 0.01388 -0.00202 0.00108 0.00199 -0.00139 135 4XX 0.00155 0.00013 -0.00005 -0.00002 0.00009 136 4YY 0.00006 0.00000 0.00002 0.00003 0.00000 137 4ZZ 0.00067 -0.00012 0.00001 0.00007 -0.00009 138 4XY 0.00002 -0.00009 0.00007 0.00009 -0.00006 139 4XZ 0.00034 0.00002 -0.00001 -0.00003 0.00001 140 4YZ 0.00151 -0.00002 0.00000 0.00006 -0.00002 141 19 O 1S 0.00044 0.00000 -0.00004 0.00000 0.00015 142 2S 0.00084 0.00009 0.00004 -0.00011 -0.00016 143 2PX -0.02317 -0.00031 0.00041 0.00058 0.00003 144 2PY -0.01233 0.00001 0.00024 0.00028 -0.00001 145 2PZ -0.02613 -0.00068 0.00034 0.00066 0.00025 146 3S -0.00832 -0.00044 0.00028 0.00054 -0.00178 147 3PX -0.02230 -0.00021 0.00031 0.00046 -0.00025 148 3PY -0.00875 0.00012 0.00018 0.00004 0.00020 149 3PZ -0.02175 -0.00053 0.00030 0.00051 0.00043 150 4XX 0.00160 0.00002 -0.00002 -0.00001 0.00007 151 4YY 0.00088 0.00002 -0.00002 -0.00004 0.00007 152 4ZZ -0.00081 0.00007 -0.00002 -0.00003 0.00009 153 4XY 0.00083 0.00003 -0.00003 -0.00003 0.00002 154 4XZ 0.00001 -0.00001 0.00000 0.00000 0.00001 155 4YZ 0.00032 -0.00003 0.00002 0.00000 -0.00006 156 20 C 1S -0.00514 -0.00017 -0.00007 -0.00009 -0.00015 157 2S 0.01322 0.00011 0.00011 0.00011 0.00041 158 2PX 0.03843 0.00104 -0.00086 -0.00078 0.00033 159 2PY 0.01326 0.00105 -0.00089 -0.00044 0.00083 160 2PZ 0.03309 0.00011 -0.00024 -0.00055 -0.00062 161 3S 0.02605 0.00024 0.00068 -0.00088 0.00199 162 3PX 0.03145 -0.00003 -0.00029 -0.00002 -0.00069 163 3PY 0.01793 0.00019 -0.00078 0.00009 0.00034 164 3PZ 0.02775 -0.00002 -0.00031 -0.00039 0.00057 165 4XX 0.00045 -0.00005 0.00003 -0.00002 -0.00023 166 4YY -0.00027 0.00002 0.00000 -0.00001 0.00009 167 4ZZ -0.00077 -0.00002 -0.00001 0.00004 0.00008 168 4XY -0.00075 -0.00027 0.00012 0.00015 -0.00017 169 4XZ -0.00001 -0.00005 0.00001 0.00003 -0.00010 170 4YZ -0.00098 -0.00026 0.00010 0.00014 -0.00022 171 21 H 1S -0.00180 0.00094 -0.00043 -0.00017 0.00129 172 2S -0.01228 0.00117 -0.00052 -0.00024 0.00126 173 22 C 1S -0.00354 -0.00071 0.00004 -0.00029 -0.00017 174 2S 0.00661 0.00088 -0.00016 0.00024 0.00053 175 2PX 0.02092 0.00527 -0.00264 -0.00290 0.00297 176 2PY -0.01557 -0.00107 0.00085 0.00015 -0.00044 177 2PZ 0.00056 0.00439 -0.00130 -0.00243 0.00269 178 3S 0.02489 0.00169 -0.00170 0.00040 0.00083 179 3PX 0.00564 0.00394 -0.00184 -0.00224 0.00266 180 3PY -0.01187 -0.00085 -0.00011 0.00089 -0.00134 181 3PZ 0.00642 0.00308 -0.00117 -0.00129 0.00150 182 4XX -0.00385 0.00026 -0.00010 -0.00022 0.00008 183 4YY 0.00119 -0.00010 0.00008 0.00001 -0.00001 184 4ZZ 0.00131 -0.00016 0.00007 0.00017 -0.00011 185 4XY 0.00242 -0.00005 -0.00004 0.00002 -0.00003 186 4XZ -0.00098 0.00017 -0.00010 -0.00012 0.00007 187 4YZ 0.00297 -0.00001 -0.00007 0.00000 -0.00001 188 23 H 1S 0.01688 -0.00102 0.00002 0.00110 -0.00076 189 2S 0.00918 -0.00139 0.00026 0.00140 -0.00166 46 47 48 49 50 46 4XZ 0.00067 47 4YZ -0.00028 0.00117 48 5 C 1S 0.00329 0.00332 2.05498 49 2S -0.00637 -0.00626 -0.06133 0.32633 50 2PX -0.00296 -0.00857 -0.00315 0.00483 0.35438 51 2PY -0.00724 0.00161 0.00191 0.00376 0.02302 52 2PZ -0.00074 0.00096 0.00214 0.00093 -0.03999 53 3S -0.00401 -0.00762 -0.19779 0.29068 -0.01223 54 3PX -0.00054 -0.00549 0.00757 -0.01603 0.19640 55 3PY -0.00162 0.00012 -0.00758 -0.00821 0.00466 56 3PZ -0.00042 -0.00162 0.00297 -0.00462 0.04855 57 4XX -0.00004 0.00034 -0.01132 -0.01297 0.00888 58 4YY 0.00056 -0.00029 -0.01838 0.00158 -0.00428 59 4ZZ -0.00018 0.00043 -0.01398 -0.00730 -0.00781 60 4XY -0.00003 -0.00026 -0.00162 0.00345 0.00762 61 4XZ 0.00045 0.00003 0.00249 -0.00560 -0.00453 62 4YZ -0.00005 0.00013 -0.00081 0.00153 -0.00335 63 6 H 1S 0.00313 -0.00349 -0.05969 0.11295 -0.02937 64 2S 0.00474 -0.00262 -0.01311 0.02597 -0.00924 65 7 C 1S -0.00009 0.00021 -0.00202 0.00420 -0.00310 66 2S 0.00017 -0.00066 0.00459 -0.00918 0.00431 67 2PX -0.00006 -0.00122 0.00180 -0.00337 0.00565 68 2PY -0.00073 -0.00083 -0.01024 0.02611 -0.00236 69 2PZ 0.00000 0.00019 -0.00337 0.01375 -0.00369 70 3S 0.00079 -0.00335 -0.00082 -0.01381 0.04770 71 3PX 0.00014 -0.00073 -0.00043 -0.00408 0.00897 72 3PY -0.00102 -0.00067 -0.00685 0.01928 -0.00923 73 3PZ 0.00003 0.00060 0.00016 0.00717 -0.01327 74 4XX -0.00003 0.00020 -0.00043 0.00104 -0.00160 75 4YY -0.00001 0.00000 -0.00057 0.00087 -0.00257 76 4ZZ 0.00002 -0.00013 0.00017 -0.00091 0.00294 77 4XY 0.00002 0.00000 0.00034 -0.00060 -0.00054 78 4XZ 0.00004 -0.00038 0.00007 -0.00013 0.00227 79 4YZ -0.00018 0.00006 -0.00151 0.00341 -0.00257 80 8 H 1S -0.00035 0.00131 -0.00421 0.01109 -0.01222 81 2S -0.00060 0.00304 -0.00628 0.01442 -0.02774 82 9 H 1S -0.00023 -0.00150 -0.00193 0.00810 0.00893 83 2S -0.00036 -0.00143 -0.00257 0.00829 0.01197 84 10 C 1S 0.00073 -0.00027 0.01252 -0.02297 0.02144 85 2S -0.00157 0.00069 -0.02336 0.03914 -0.04300 86 2PX -0.00129 0.00014 -0.01709 0.03374 0.00051 87 2PY 0.00115 0.00024 0.02347 -0.04863 0.02053 88 2PZ 0.00608 -0.00074 0.06432 -0.13742 0.10110 89 3S -0.00279 0.00357 0.00258 0.02396 -0.09363 90 3PX -0.00059 0.00016 -0.00270 0.01329 -0.00003 91 3PY 0.00025 -0.00023 0.00571 -0.01146 0.01356 92 3PZ 0.00305 -0.00127 0.01309 -0.04403 0.04351 93 4XX 0.00013 -0.00012 0.00197 -0.00450 0.00736 94 4YY 0.00017 -0.00008 0.00081 -0.00223 0.00073 95 4ZZ -0.00024 0.00004 -0.00457 0.00848 -0.00574 96 4XY 0.00004 0.00002 0.00115 -0.00204 -0.00143 97 4XZ 0.00023 0.00032 0.00264 -0.00525 -0.00785 98 4YZ -0.00012 -0.00005 -0.00410 0.00767 -0.00392 99 11 H 1S 0.00073 -0.00083 0.00809 -0.01963 0.02500 100 2S 0.00081 -0.00265 0.01421 -0.02688 0.08200 101 12 H 1S 0.00133 0.00077 0.00810 -0.02346 0.00302 102 2S 0.00150 0.00146 0.01254 -0.02988 -0.00775 103 13 H 1S 0.00002 -0.00716 -0.00753 0.01707 0.03031 104 2S -0.00048 -0.00783 -0.01234 0.02410 0.06562 105 14 H 1S -0.00828 0.01087 0.01338 -0.02791 -0.03270 106 2S -0.00608 0.01062 0.01887 -0.03229 -0.07740 107 15 C 1S -0.00009 -0.00010 0.00031 0.00016 0.00231 108 2S 0.00011 0.00026 -0.00014 0.00011 -0.00529 109 2PX 0.00023 0.00037 -0.00106 0.00104 -0.00790 110 2PY -0.00024 -0.00019 0.00029 -0.00035 0.00363 111 2PZ -0.00014 -0.00024 -0.00089 0.00172 0.00116 112 3S 0.00021 0.00048 -0.00166 -0.00067 -0.01412 113 3PX 0.00011 0.00014 -0.00070 -0.00067 -0.00054 114 3PY -0.00008 0.00011 -0.00010 0.00080 -0.00119 115 3PZ -0.00021 -0.00057 -0.00012 0.00145 0.01062 116 4XX -0.00004 -0.00009 0.00047 -0.00028 0.00260 117 4YY 0.00002 -0.00002 0.00012 -0.00014 0.00035 118 4ZZ 0.00001 0.00009 -0.00034 0.00032 -0.00261 119 4XY -0.00002 0.00010 -0.00036 0.00074 -0.00234 120 4XZ 0.00000 0.00001 0.00011 -0.00015 0.00004 121 4YZ 0.00001 0.00012 -0.00050 0.00078 -0.00242 122 16 H 1S -0.00017 -0.00044 0.00142 -0.00087 0.01077 123 2S -0.00026 -0.00086 0.00191 -0.00083 0.02158 124 17 H 1S 0.00006 0.00038 -0.00145 0.00102 -0.00985 125 2S 0.00017 0.00089 -0.00191 0.00051 -0.01929 126 18 O 1S 0.00007 0.00018 -0.00006 0.00124 -0.00404 127 2S -0.00008 -0.00030 0.00144 -0.00357 0.00922 128 2PX -0.00035 -0.00253 0.00871 -0.01381 0.06019 129 2PY 0.00047 0.00051 -0.00185 0.00158 -0.00861 130 2PZ -0.00009 -0.00235 0.00815 -0.00917 0.05235 131 3S -0.00016 -0.00123 -0.00560 -0.00092 0.01763 132 3PX -0.00017 -0.00240 0.00393 -0.01000 0.05170 133 3PY 0.00034 0.00031 -0.00167 0.00082 -0.00515 134 3PZ -0.00012 -0.00209 0.00724 -0.00761 0.04915 135 4XX 0.00000 0.00014 0.00024 -0.00022 -0.00249 136 4YY 0.00002 0.00005 0.00041 0.00028 -0.00014 137 4ZZ -0.00001 -0.00008 0.00077 -0.00013 0.00221 138 4XY 0.00000 -0.00010 0.00030 -0.00069 0.00263 139 4XZ -0.00002 0.00002 -0.00009 0.00043 -0.00078 140 4YZ -0.00001 -0.00002 0.00035 -0.00059 0.00104 141 19 O 1S 0.00004 0.00002 -0.00022 -0.00083 0.00029 142 2S -0.00009 0.00007 -0.00033 0.00189 -0.00261 143 2PX -0.00051 0.00033 -0.00196 0.01052 -0.00512 144 2PY 0.00026 -0.00006 0.00012 -0.00069 0.00506 145 2PZ -0.00007 -0.00020 -0.00038 0.00618 0.01085 146 3S -0.00022 -0.00067 0.00417 0.00260 0.00465 147 3PX -0.00043 0.00025 -0.00087 0.00950 -0.00800 148 3PY 0.00024 0.00007 -0.00084 -0.00063 0.00069 149 3PZ -0.00015 -0.00008 -0.00100 0.00695 0.00651 150 4XX 0.00002 0.00004 0.00013 -0.00070 0.00054 151 4YY 0.00000 0.00003 -0.00035 0.00001 -0.00039 152 4ZZ -0.00001 0.00008 -0.00059 0.00049 -0.00161 153 4XY 0.00002 -0.00001 -0.00006 -0.00032 -0.00006 154 4XZ 0.00001 -0.00001 0.00001 -0.00012 0.00024 155 4YZ 0.00000 -0.00005 0.00000 -0.00005 0.00046 156 20 C 1S -0.00014 -0.00012 -0.00096 0.00324 -0.00344 157 2S 0.00022 0.00031 0.00309 -0.00397 0.00800 158 2PX 0.00094 0.00042 0.00602 -0.01969 0.00550 159 2PY -0.00027 0.00109 -0.00166 0.00257 -0.02186 160 2PZ 0.00048 -0.00030 0.00542 -0.01606 0.01140 161 3S 0.00100 0.00083 -0.00391 -0.01547 0.01235 162 3PX 0.00051 -0.00006 0.00525 -0.01581 0.01445 163 3PY -0.00015 0.00064 0.00344 -0.00095 -0.00301 164 3PZ 0.00056 -0.00063 0.00095 -0.01383 0.02188 165 4XX -0.00002 -0.00018 -0.00015 0.00009 0.00100 166 4YY 0.00003 0.00004 0.00008 -0.00001 -0.00030 167 4ZZ -0.00004 0.00003 -0.00011 0.00080 -0.00016 168 4XY 0.00000 -0.00028 0.00037 -0.00017 0.00560 169 4XZ 0.00003 -0.00011 0.00016 -0.00052 0.00163 170 4YZ 0.00001 -0.00028 0.00043 -0.00030 0.00505 171 21 H 1S -0.00016 0.00121 -0.00218 0.00570 -0.01888 172 2S -0.00024 0.00070 -0.00428 0.00822 -0.02246 173 22 C 1S -0.00039 -0.00066 -0.00195 0.00260 0.00843 174 2S 0.00088 0.00094 0.00085 -0.01172 -0.01023 175 2PX 0.00048 0.00435 -0.00438 0.00253 -0.10008 176 2PY -0.00018 -0.00114 -0.00057 0.00518 0.02522 177 2PZ -0.00039 0.00363 -0.00771 0.01090 -0.08814 178 3S 0.00036 0.00242 0.01939 -0.00897 -0.03369 179 3PX 0.00043 0.00313 0.00116 -0.00240 -0.06900 180 3PY -0.00057 -0.00124 0.00042 0.00592 0.01878 181 3PZ -0.00028 0.00359 0.00289 0.00280 -0.07194 182 4XX -0.00007 0.00014 -0.00166 0.00291 -0.00639 183 4YY 0.00004 -0.00004 -0.00015 -0.00072 0.00199 184 4ZZ -0.00001 -0.00009 0.00005 -0.00094 0.00300 185 4XY 0.00000 -0.00001 0.00065 -0.00175 0.00232 186 4XZ -0.00003 0.00009 -0.00087 0.00215 -0.00444 187 4YZ 0.00008 0.00002 0.00069 -0.00189 0.00161 188 23 H 1S 0.00068 -0.00058 0.00600 -0.01491 0.02504 189 2S 0.00025 -0.00089 0.00673 -0.01323 0.02735 51 52 53 54 55 51 2PY 0.41151 52 2PZ 0.00391 0.38401 53 3S -0.00351 -0.02807 0.30056 54 3PX -0.01983 0.03218 -0.02129 0.12490 55 3PY 0.13002 -0.01759 0.00562 -0.00626 0.05321 56 3PZ -0.01430 0.17019 -0.02580 0.05273 -0.01515 57 4XX 0.00494 -0.00136 -0.01129 0.00518 0.00167 58 4YY -0.02195 -0.00254 0.00386 -0.00113 -0.00652 59 4ZZ 0.01078 0.00471 -0.00678 -0.00449 0.00330 60 4XY -0.00004 -0.00416 0.00321 0.00319 0.00011 61 4XZ -0.00528 0.00115 -0.00351 -0.00169 -0.00145 62 4YZ -0.00231 0.01081 0.00061 -0.00006 -0.00163 63 6 H 1S -0.26415 -0.02273 0.11235 -0.00496 -0.08410 64 2S -0.24493 -0.02207 0.03320 0.01111 -0.07232 65 7 C 1S 0.00914 0.00490 0.00385 -0.00368 0.00396 66 2S -0.01813 -0.01664 -0.00945 0.00480 -0.00899 67 2PX -0.00361 -0.00160 -0.01296 -0.00201 -0.00018 68 2PY 0.03527 0.03068 0.02809 -0.00941 0.01240 69 2PZ 0.00755 0.02389 -0.00621 -0.01452 -0.02515 70 3S -0.07649 0.00217 -0.01020 0.04239 -0.02365 71 3PX -0.00860 0.00185 -0.00773 0.00407 -0.00202 72 3PY 0.05187 0.01858 0.01838 -0.01155 0.01565 73 3PZ 0.00334 0.01589 -0.00338 -0.01371 -0.01143 74 4XX 0.00085 -0.00002 0.00059 -0.00184 -0.00079 75 4YY 0.00191 0.00052 0.00051 -0.00138 0.00036 76 4ZZ -0.00150 0.00092 -0.00049 0.00226 0.00067 77 4XY -0.00070 -0.00295 -0.00114 -0.00075 -0.00018 78 4XZ -0.00069 0.00231 0.00027 0.00192 -0.00021 79 4YZ 0.00453 0.00723 0.00211 -0.00124 0.00038 80 8 H 1S 0.01109 0.01094 0.01104 -0.00908 -0.00455 81 2S 0.02015 0.01338 0.01062 -0.02204 -0.00341 82 9 H 1S 0.00398 0.02443 -0.00362 0.00076 -0.00945 83 2S 0.01245 0.03385 0.00097 0.00617 -0.00180 84 10 C 1S -0.02954 -0.05186 -0.00158 0.00447 -0.00707 85 2S 0.05543 0.10799 0.01521 -0.01064 0.01663 86 2PX 0.02746 0.08303 0.03856 0.00011 0.00296 87 2PY -0.03147 -0.11032 -0.03617 0.00742 -0.01295 88 2PZ -0.12198 -0.23461 -0.11064 0.03884 -0.01879 89 3S 0.11177 0.08687 0.00026 -0.04853 0.02854 90 3PX 0.01602 0.03736 0.01153 -0.00164 -0.00036 91 3PY 0.00265 -0.05334 -0.00987 0.00131 -0.00474 92 3PZ -0.05769 -0.11719 -0.02320 0.01621 -0.00273 93 4XX -0.00166 -0.00375 -0.00464 0.00411 0.00008 94 4YY -0.00982 -0.00225 -0.00177 0.00125 -0.00342 95 4ZZ 0.00738 0.00104 0.00861 -0.00456 0.00229 96 4XY 0.00103 -0.00361 -0.00249 -0.00119 0.00060 97 4XZ -0.00344 -0.00572 -0.00331 -0.00506 -0.00034 98 4YZ -0.00342 0.00869 0.00612 -0.00155 -0.00277 99 11 H 1S -0.00182 -0.02345 -0.03205 0.01669 0.00583 100 2S -0.01216 -0.02898 -0.04474 0.04622 -0.00375 101 12 H 1S -0.00513 -0.02613 -0.01620 -0.00409 0.00733 102 2S -0.01029 -0.05903 -0.01438 -0.01447 0.00678 103 13 H 1S 0.01512 -0.01497 0.04153 0.02562 0.00660 104 2S 0.03046 -0.02983 0.04888 0.04371 0.01574 105 14 H 1S -0.00423 0.03215 -0.05771 -0.01769 -0.01041 106 2S 0.00138 0.06794 -0.05898 -0.03768 -0.01146 107 15 C 1S -0.00028 0.00028 -0.00426 0.00078 -0.00191 108 2S 0.00125 -0.00036 0.00569 -0.00093 0.00097 109 2PX 0.00130 -0.00106 0.01577 -0.00105 0.00454 110 2PY 0.00068 -0.00186 -0.00790 -0.00266 0.00140 111 2PZ -0.00103 0.00273 0.01036 0.00059 0.00640 112 3S 0.00313 -0.00051 0.00771 -0.00510 0.00323 113 3PX -0.00011 -0.00161 0.00050 0.00104 -0.00155 114 3PY -0.00034 -0.00115 0.00406 -0.00169 0.00206 115 3PZ -0.00170 0.00865 -0.00685 0.00525 -0.00533 116 4XX -0.00032 0.00062 -0.00397 0.00129 -0.00246 117 4YY -0.00024 0.00036 -0.00117 -0.00005 -0.00051 118 4ZZ 0.00051 -0.00089 0.00503 -0.00110 0.00301 119 4XY 0.00068 -0.00100 0.00072 -0.00172 0.00061 120 4XZ 0.00016 0.00005 -0.00051 -0.00014 0.00009 121 4YZ 0.00047 -0.00097 0.00382 -0.00104 0.00135 122 16 H 1S -0.00153 0.00282 -0.01833 0.00437 -0.01006 123 2S -0.00370 0.00567 -0.02968 0.00961 -0.01785 124 17 H 1S 0.00186 -0.00338 0.02156 -0.00374 0.01272 125 2S 0.00327 -0.01359 0.03432 -0.00895 0.02259 126 18 O 1S 0.00016 0.00063 -0.00071 0.00229 -0.00274 127 2S -0.00011 0.00160 0.00712 -0.00370 0.00817 128 2PX -0.01145 0.01992 -0.06008 0.03306 -0.03524 129 2PY -0.00100 -0.00435 0.03807 0.01206 0.00557 130 2PZ -0.01313 0.02774 -0.09371 0.02389 -0.05511 131 3S -0.00057 -0.01790 0.00110 -0.00860 0.00728 132 3PX -0.01067 0.01446 -0.04688 0.02867 -0.02789 133 3PY -0.00136 -0.00723 0.02466 0.00707 0.00348 134 3PZ -0.01411 0.03125 -0.06959 0.02559 -0.04139 135 4XX 0.00102 -0.00083 -0.00102 -0.00167 -0.00027 136 4YY -0.00053 0.00077 0.00234 0.00115 0.00011 137 4ZZ -0.00025 0.00242 0.00015 0.00189 0.00023 138 4XY -0.00048 0.00036 -0.00189 0.00172 -0.00110 139 4XZ 0.00003 -0.00006 -0.00061 -0.00060 -0.00050 140 4YZ 0.00015 0.00079 -0.00343 0.00027 -0.00176 141 19 O 1S -0.00057 -0.00037 0.00478 -0.00034 0.00292 142 2S 0.00159 -0.00241 -0.01174 -0.00062 -0.00710 143 2PX 0.00636 -0.00385 -0.01338 -0.00597 -0.01717 144 2PY -0.00592 0.00207 0.01503 0.01029 0.00351 145 2PZ -0.00505 0.00366 -0.00936 0.00677 -0.01289 146 3S 0.00354 0.01628 -0.02204 0.00577 -0.01075 147 3PX 0.00668 -0.00036 -0.00988 -0.00763 -0.01267 148 3PY -0.00534 -0.00211 0.01202 0.00556 0.00296 149 3PZ -0.00313 0.00012 -0.00806 0.00206 -0.01198 150 4XX -0.00032 -0.00035 -0.00027 0.00061 0.00014 151 4YY 0.00001 -0.00100 -0.00009 -0.00059 -0.00005 152 4ZZ 0.00047 -0.00143 0.00112 -0.00155 0.00034 153 4XY 0.00005 -0.00023 0.00078 -0.00003 0.00066 154 4XZ -0.00009 0.00015 0.00042 0.00039 0.00024 155 4YZ -0.00022 0.00048 -0.00012 0.00021 0.00012 156 20 C 1S 0.00441 -0.00066 -0.00041 -0.00317 -0.00096 157 2S -0.00650 0.00421 -0.00630 0.00580 -0.00158 158 2PX -0.00668 0.00166 0.01557 0.01642 0.02123 159 2PY 0.01610 -0.01216 0.00888 -0.01835 0.00078 160 2PZ -0.00645 0.00572 0.00403 0.02238 0.01481 161 3S -0.04104 -0.01992 -0.00131 0.00670 -0.00009 162 3PX -0.00809 0.01700 0.00105 0.01956 0.01034 163 3PY 0.01500 0.01066 0.00791 0.00142 0.00611 164 3PZ -0.00942 -0.00461 0.00823 0.02257 0.01128 165 4XX 0.00028 0.00082 0.00048 0.00095 0.00073 166 4YY -0.00010 -0.00048 0.00091 0.00000 0.00033 167 4ZZ 0.00084 0.00001 -0.00076 -0.00058 -0.00107 168 4XY -0.00231 0.00325 -0.00075 0.00378 -0.00101 169 4XZ -0.00076 0.00149 0.00094 0.00169 0.00101 170 4YZ -0.00154 0.00330 -0.00172 0.00388 -0.00112 171 21 H 1S 0.00821 -0.01270 0.00327 -0.01992 -0.00385 172 2S 0.01242 -0.02171 0.00517 -0.02252 -0.00368 173 22 C 1S -0.00427 0.00244 0.00479 -0.00166 -0.00191 174 2S 0.00287 -0.00671 0.00188 0.00231 0.00685 175 2PX 0.03474 -0.05648 0.00877 -0.06596 0.01519 176 2PY -0.01767 0.00963 -0.00299 0.01544 -0.00274 177 2PZ 0.02313 -0.05945 0.03431 -0.06247 0.01959 178 3S 0.03754 0.01773 0.00633 -0.00811 0.01662 179 3PX 0.02650 -0.05825 0.01130 -0.04895 0.01405 180 3PY 0.00965 0.01997 -0.00143 0.01366 -0.00007 181 3PZ 0.01845 -0.02545 0.01276 -0.04707 0.01041 182 4XX 0.00236 -0.00506 0.00711 -0.00462 0.00312 183 4YY -0.00233 0.00113 -0.00221 0.00123 -0.00109 184 4ZZ -0.00032 0.00308 -0.00431 0.00195 -0.00251 185 4XY 0.00081 0.00135 0.00026 0.00166 0.00187 186 4XZ 0.00155 -0.00101 0.00173 -0.00304 0.00075 187 4YZ 0.00050 0.00103 0.00001 0.00252 0.00115 188 23 H 1S -0.00207 0.02147 -0.01938 0.02449 -0.00643 189 2S -0.00708 0.02819 -0.02508 0.02492 -0.01125 56 57 58 59 60 56 3PZ 0.09658 57 4XX 0.00075 0.00149 58 4YY -0.00038 -0.00052 0.00186 59 4ZZ -0.00006 0.00007 -0.00073 0.00145 60 4XY -0.00028 0.00000 0.00013 -0.00035 0.00042 61 4XZ -0.00063 0.00001 0.00039 -0.00006 -0.00009 62 4YZ 0.00357 -0.00014 0.00011 0.00004 -0.00027 63 6 H 1S -0.00409 -0.00852 0.01671 -0.00993 0.00154 64 2S 0.00213 -0.00500 0.01588 -0.00874 0.00135 65 7 C 1S 0.00182 0.00030 -0.00148 0.00048 0.00034 66 2S -0.00700 -0.00104 0.00319 -0.00116 -0.00074 67 2PX 0.00415 -0.00016 0.00054 -0.00018 0.00001 68 2PY 0.02231 0.00101 -0.00818 0.00392 0.00174 69 2PZ 0.02493 0.00235 -0.00101 0.00006 0.00056 70 3S 0.01384 -0.00084 0.00541 -0.00338 -0.00077 71 3PX 0.00494 -0.00010 0.00059 -0.00022 0.00018 72 3PY 0.00894 0.00038 -0.00566 0.00313 0.00046 73 3PZ 0.01345 0.00078 0.00002 -0.00023 0.00014 74 4XX -0.00002 0.00012 -0.00023 0.00006 0.00006 75 4YY -0.00118 -0.00021 0.00009 0.00022 -0.00008 76 4ZZ 0.00161 0.00010 -0.00009 -0.00005 0.00001 77 4XY -0.00084 0.00020 0.00003 -0.00017 -0.00002 78 4XZ 0.00237 0.00014 0.00003 -0.00008 -0.00002 79 4YZ 0.00342 -0.00004 -0.00020 0.00002 -0.00012 80 8 H 1S 0.00280 -0.00024 -0.00155 0.00123 0.00019 81 2S -0.00196 -0.00114 -0.00211 0.00239 0.00041 82 9 H 1S 0.02496 0.00137 -0.00100 -0.00013 0.00010 83 2S 0.02864 0.00250 -0.00203 -0.00038 -0.00006 84 10 C 1S -0.00575 0.00165 0.00169 -0.00512 0.00133 85 2S 0.02431 -0.00383 -0.00346 0.00885 -0.00249 86 2PX 0.01549 -0.00730 -0.00096 0.00570 0.00081 87 2PY -0.05082 0.00064 0.00950 -0.00772 -0.00065 88 2PZ -0.09079 0.00544 0.00365 0.00068 0.00406 89 3S -0.00063 -0.00365 -0.00685 0.01172 -0.00382 90 3PX 0.00754 -0.00317 -0.00064 0.00266 0.00043 91 3PY -0.02376 0.00081 0.00362 -0.00391 0.00012 92 3PZ -0.04788 0.00129 0.00257 -0.00033 0.00239 93 4XX 0.00010 0.00055 -0.00029 0.00004 0.00017 94 4YY -0.00015 -0.00011 0.00084 -0.00055 -0.00004 95 4ZZ -0.00148 -0.00043 -0.00039 0.00029 0.00001 96 4XY -0.00104 0.00026 -0.00005 -0.00009 -0.00006 97 4XZ -0.00513 -0.00024 0.00016 0.00052 -0.00012 98 4YZ 0.00415 -0.00030 0.00031 -0.00033 -0.00008 99 11 H 1S 0.00222 0.00458 -0.00286 0.00116 0.00002 100 2S 0.01694 0.00610 -0.00199 -0.00220 0.00147 101 12 H 1S -0.02954 -0.00244 -0.00242 0.00811 0.00105 102 2S -0.04307 -0.00103 -0.00166 0.00534 0.00102 103 13 H 1S -0.01358 0.00034 -0.00257 0.00002 -0.00085 104 2S -0.01523 0.00109 -0.00387 -0.00050 -0.00037 105 14 H 1S 0.00730 0.00307 -0.00535 0.00632 -0.00349 106 2S 0.01283 0.00158 -0.00516 0.00695 -0.00520 107 15 C 1S 0.00078 0.00004 0.00013 0.00003 0.00003 108 2S -0.00391 0.00020 -0.00018 0.00009 0.00003 109 2PX -0.00865 -0.00021 -0.00006 0.00010 0.00012 110 2PY 0.00228 0.00035 -0.00002 -0.00026 0.00017 111 2PZ 0.00420 -0.00101 0.00037 0.00014 0.00013 112 3S -0.00672 0.00069 -0.00020 -0.00002 -0.00016 113 3PX -0.00250 0.00030 0.00012 -0.00010 0.00009 114 3PY -0.00055 -0.00023 0.00008 -0.00009 0.00006 115 3PZ 0.00992 -0.00113 0.00041 0.00050 0.00026 116 4XX 0.00156 0.00006 0.00002 0.00004 0.00004 117 4YY 0.00071 -0.00003 0.00002 0.00002 -0.00003 118 4ZZ -0.00210 -0.00004 -0.00004 -0.00008 -0.00001 119 4XY -0.00133 -0.00015 0.00002 0.00010 0.00001 120 4XZ 0.00040 0.00006 -0.00002 -0.00001 -0.00002 121 4YZ -0.00158 -0.00024 0.00002 0.00009 0.00000 122 16 H 1S 0.00827 0.00012 0.00009 0.00020 0.00012 123 2S 0.01474 -0.00027 0.00042 0.00041 0.00035 124 17 H 1S -0.00670 -0.00017 -0.00012 -0.00023 0.00000 125 2S -0.01661 0.00052 -0.00042 -0.00083 -0.00028 126 18 O 1S -0.00410 0.00035 0.00017 0.00016 -0.00005 127 2S 0.00912 -0.00046 -0.00051 -0.00055 0.00017 128 2PX 0.03602 0.00293 -0.00016 -0.00088 0.00094 129 2PY -0.01762 -0.00032 0.00000 -0.00001 0.00031 130 2PZ 0.04419 0.00201 0.00057 0.00045 -0.00014 131 3S 0.00834 -0.00246 0.00011 0.00027 0.00047 132 3PX 0.02875 0.00148 0.00020 -0.00035 0.00083 133 3PY -0.01326 -0.00033 0.00005 0.00008 0.00030 134 3PZ 0.04030 0.00128 0.00055 0.00015 0.00014 135 4XX -0.00089 0.00033 -0.00011 -0.00007 -0.00008 136 4YY -0.00071 -0.00001 0.00002 -0.00005 0.00002 137 4ZZ 0.00145 -0.00001 -0.00003 -0.00002 0.00004 138 4XY 0.00119 0.00010 0.00001 -0.00005 0.00003 139 4XZ -0.00008 0.00002 0.00003 0.00000 -0.00003 140 4YZ 0.00115 0.00021 -0.00004 0.00000 -0.00003 141 19 O 1S -0.00037 0.00005 -0.00013 -0.00024 -0.00001 142 2S -0.00261 0.00009 0.00025 0.00047 0.00007 143 2PX -0.00465 -0.00284 0.00074 0.00252 0.00087 144 2PY 0.00626 -0.00057 0.00051 -0.00016 -0.00024 145 2PZ 0.01133 -0.00300 0.00126 0.00185 0.00054 146 3S 0.01415 -0.00127 0.00029 0.00152 -0.00019 147 3PX -0.00164 -0.00285 0.00057 0.00228 0.00059 148 3PY 0.00119 -0.00037 0.00046 -0.00020 -0.00018 149 3PZ 0.00636 -0.00270 0.00101 0.00155 0.00056 150 4XX -0.00022 0.00027 -0.00002 -0.00012 -0.00002 151 4YY -0.00109 0.00006 -0.00002 -0.00004 0.00003 152 4ZZ -0.00116 -0.00011 -0.00001 0.00003 0.00002 153 4XY -0.00012 0.00012 -0.00005 -0.00008 -0.00001 154 4XZ 0.00009 0.00002 -0.00001 -0.00002 0.00000 155 4YZ 0.00030 -0.00002 0.00000 -0.00004 -0.00001 156 20 C 1S -0.00133 -0.00050 -0.00011 0.00057 0.00027 157 2S 0.00433 0.00121 0.00040 -0.00090 -0.00041 158 2PX 0.00019 0.00642 -0.00097 -0.00319 -0.00142 159 2PY -0.01979 0.00218 -0.00126 -0.00002 0.00057 160 2PZ -0.00082 0.00550 -0.00060 -0.00255 -0.00099 161 3S -0.00729 0.00314 0.00159 -0.00306 -0.00029 162 3PX 0.00996 0.00457 -0.00070 -0.00203 -0.00087 163 3PY -0.00096 0.00246 -0.00134 -0.00063 0.00000 164 3PZ -0.00260 0.00448 -0.00045 -0.00256 -0.00032 165 4XX 0.00043 0.00002 -0.00003 -0.00003 0.00001 166 4YY -0.00014 0.00001 0.00000 -0.00004 -0.00002 167 4ZZ -0.00012 -0.00011 0.00000 0.00012 0.00007 168 4XY 0.00331 -0.00023 0.00013 -0.00002 0.00010 169 4XZ 0.00148 0.00002 0.00001 -0.00009 -0.00005 170 4YZ 0.00305 -0.00021 0.00009 0.00009 0.00009 171 21 H 1S -0.01165 -0.00039 -0.00023 0.00048 0.00024 172 2S -0.01652 -0.00120 -0.00023 0.00102 0.00025 173 22 C 1S 0.00395 -0.00149 0.00012 -0.00031 0.00016 174 2S -0.00721 0.00264 -0.00134 -0.00051 -0.00064 175 2PX -0.05403 0.00496 -0.00229 -0.00005 -0.00256 176 2PY 0.01962 -0.00346 0.00230 -0.00012 -0.00040 177 2PZ -0.05024 0.00291 -0.00079 -0.00138 -0.00185 178 3S -0.00658 0.00471 -0.00364 -0.00023 -0.00142 179 3PX -0.04816 0.00307 -0.00184 0.00014 -0.00135 180 3PY 0.01789 -0.00193 -0.00001 0.00089 -0.00003 181 3PZ -0.03221 0.00247 -0.00113 -0.00026 -0.00168 182 4XX -0.00457 -0.00044 0.00003 0.00011 0.00002 183 4YY 0.00142 0.00004 0.00015 -0.00007 -0.00001 184 4ZZ 0.00257 0.00018 -0.00003 0.00003 0.00004 185 4XY 0.00108 0.00037 -0.00013 -0.00018 -0.00002 186 4XZ -0.00144 -0.00023 0.00003 0.00010 -0.00009 187 4YZ -0.00021 0.00043 -0.00015 -0.00011 -0.00003 188 23 H 1S 0.01186 0.00237 -0.00130 0.00016 0.00041 189 2S 0.01826 0.00128 -0.00061 0.00053 0.00025 61 62 63 64 65 61 4XZ 0.00069 62 4YZ 0.00008 0.00065 63 6 H 1S 0.00194 0.00171 0.21713 64 2S 0.00309 0.00105 0.17586 0.16496 65 7 C 1S -0.00008 -0.00111 -0.00717 -0.00907 2.05092 66 2S 0.00025 0.00199 0.01458 0.01876 -0.05341 67 2PX -0.00082 0.00033 0.00152 0.00485 0.00089 68 2PY -0.00099 -0.00725 -0.03618 -0.06044 -0.00199 69 2PZ 0.00056 -0.00108 -0.00436 -0.01996 -0.00339 70 3S 0.00033 0.00250 0.04598 0.05206 -0.18586 71 3PX -0.00058 0.00018 0.00396 0.00611 0.00226 72 3PY -0.00110 -0.00318 -0.03698 -0.04914 0.00044 73 3PZ 0.00060 -0.00055 -0.00021 -0.00660 -0.00163 74 4XX 0.00005 -0.00021 -0.00081 -0.00228 -0.01787 75 4YY -0.00008 0.00034 -0.00011 0.00023 -0.01551 76 4ZZ -0.00003 -0.00021 -0.00002 0.00044 -0.01630 77 4XY -0.00028 -0.00007 0.00029 0.00036 0.00055 78 4XZ 0.00001 -0.00004 0.00020 0.00044 -0.00049 79 4YZ -0.00009 0.00018 -0.00198 -0.00306 -0.00140 80 8 H 1S 0.00082 -0.00098 -0.00724 -0.01829 -0.05307 81 2S 0.00093 -0.00075 -0.01154 -0.02512 -0.00471 82 9 H 1S -0.00069 -0.00105 -0.00529 -0.01306 -0.05287 83 2S -0.00099 -0.00117 -0.01224 -0.01808 -0.00700 84 10 C 1S 0.00200 -0.00340 0.01166 0.01409 0.01015 85 2S -0.00368 0.00663 -0.02374 -0.02635 -0.01941 86 2PX 0.00911 0.00319 -0.00669 -0.01509 -0.00026 87 2PY 0.00272 0.00440 0.03132 0.05914 -0.06234 88 2PZ 0.00359 -0.00853 0.03240 0.06670 0.00366 89 3S -0.00373 0.00654 -0.06427 -0.06878 0.00627 90 3PX 0.00421 0.00139 -0.00613 -0.00962 -0.00051 91 3PY 0.00107 0.00183 0.00753 0.01768 -0.01398 92 3PZ 0.00117 -0.00426 0.02545 0.03803 0.00321 93 4XX -0.00026 -0.00039 -0.00156 -0.00043 0.00206 94 4YY 0.00019 0.00020 0.00649 0.00718 -0.00682 95 4ZZ 0.00011 -0.00009 -0.00182 -0.00457 0.00208 96 4XY -0.00038 -0.00013 -0.00121 -0.00058 -0.00001 97 4XZ 0.00062 -0.00011 0.00093 0.00158 0.00011 98 4YZ -0.00002 0.00031 0.00479 0.00206 -0.00032 99 11 H 1S -0.00707 -0.00220 -0.01340 -0.00728 0.00761 100 2S -0.00574 -0.00328 -0.01059 -0.00004 0.00792 101 12 H 1S 0.00401 -0.00144 -0.00897 -0.00497 0.00840 102 2S 0.00503 -0.00280 -0.00567 -0.00227 0.01010 103 13 H 1S -0.00030 0.00058 -0.00941 -0.02008 -0.00710 104 2S -0.00117 0.00017 -0.01833 -0.02682 -0.00909 105 14 H 1S -0.00387 0.00210 -0.02289 -0.02758 -0.00090 106 2S -0.00176 0.00393 -0.02724 -0.03410 -0.00047 107 15 C 1S -0.00016 -0.00007 0.00003 0.00032 -0.00065 108 2S 0.00059 0.00011 -0.00057 -0.00250 0.00156 109 2PX 0.00040 0.00005 0.00048 -0.00236 0.00189 110 2PY -0.00029 -0.00002 -0.00079 0.00310 -0.00001 111 2PZ -0.00018 0.00016 0.00233 0.00527 0.00280 112 3S 0.00112 0.00013 -0.00148 -0.00318 0.00356 113 3PX 0.00002 0.00009 0.00031 -0.00078 -0.00052 114 3PY -0.00014 0.00004 0.00086 0.00100 -0.00086 115 3PZ -0.00024 0.00028 0.00146 0.00219 0.00189 116 4XX -0.00007 0.00002 -0.00016 -0.00032 -0.00032 117 4YY 0.00003 0.00000 0.00008 0.00021 -0.00006 118 4ZZ 0.00000 -0.00001 0.00006 0.00022 0.00026 119 4XY -0.00004 0.00001 0.00003 -0.00011 0.00015 120 4XZ 0.00002 0.00000 -0.00021 0.00000 -0.00001 121 4YZ -0.00009 0.00001 0.00029 -0.00036 0.00031 122 16 H 1S -0.00031 0.00004 -0.00049 -0.00051 -0.00148 123 2S -0.00087 0.00012 0.00055 0.00036 -0.00291 124 17 H 1S 0.00017 -0.00002 0.00045 0.00163 0.00270 125 2S 0.00005 -0.00029 0.00001 0.00217 -0.00011 126 18 O 1S 0.00011 0.00000 0.00030 -0.00252 0.00035 127 2S -0.00025 0.00013 -0.00116 0.00539 -0.00036 128 2PX 0.00017 0.00009 -0.00313 0.00054 -0.00404 129 2PY -0.00046 -0.00005 0.00246 -0.00902 0.00108 130 2PZ 0.00175 0.00007 -0.00082 -0.00038 -0.00486 131 3S -0.00070 -0.00070 0.00162 0.01044 -0.00302 132 3PX -0.00011 -0.00009 -0.00071 0.00213 -0.00391 133 3PY -0.00019 -0.00017 0.00216 -0.00530 0.00036 134 3PZ 0.00076 0.00036 0.00107 0.00269 -0.00479 135 4XX 0.00020 0.00001 -0.00078 -0.00088 0.00039 136 4YY -0.00001 0.00004 0.00045 -0.00030 0.00020 137 4ZZ -0.00007 0.00006 -0.00011 0.00018 0.00013 138 4XY -0.00002 -0.00002 -0.00008 0.00009 -0.00012 139 4XZ -0.00005 0.00000 0.00013 -0.00014 0.00004 140 4YZ 0.00017 0.00002 -0.00054 -0.00048 -0.00012 141 19 O 1S 0.00001 -0.00001 0.00027 0.00064 -0.00055 142 2S 0.00013 -0.00003 -0.00065 -0.00182 0.00228 143 2PX -0.00148 0.00036 0.00042 -0.00851 0.00379 144 2PY -0.00050 0.00001 0.00413 0.00308 0.00113 145 2PZ -0.00179 0.00037 0.00615 0.00135 0.00311 146 3S -0.00050 0.00001 -0.00284 -0.00272 -0.00116 147 3PX -0.00134 0.00031 0.00000 -0.00713 0.00096 148 3PY -0.00030 -0.00001 0.00402 0.00308 0.00085 149 3PZ -0.00155 0.00032 0.00529 0.00041 0.00116 150 4XX 0.00009 0.00000 -0.00014 0.00008 0.00046 151 4YY 0.00004 -0.00001 0.00004 -0.00003 0.00040 152 4ZZ -0.00003 0.00001 0.00006 -0.00024 0.00021 153 4XY 0.00007 -0.00001 -0.00017 0.00002 -0.00008 154 4XZ 0.00001 0.00000 0.00000 0.00006 -0.00030 155 4YZ -0.00002 -0.00002 0.00008 0.00028 -0.00031 156 20 C 1S -0.00026 0.00015 -0.00154 -0.00261 -0.00160 157 2S 0.00034 -0.00011 0.00205 0.00376 0.00232 158 2PX 0.00302 -0.00055 -0.00479 0.00463 0.00601 159 2PY 0.00108 0.00046 -0.00969 -0.01642 0.00138 160 2PZ 0.00228 -0.00052 -0.00401 0.00637 0.00522 161 3S 0.00172 -0.00054 0.02036 0.02620 0.00607 162 3PX 0.00155 -0.00013 -0.00386 0.00367 0.00470 163 3PY 0.00054 0.00041 -0.01136 -0.01245 0.00098 164 3PZ 0.00176 -0.00045 -0.00077 0.00669 0.00664 165 4XX 0.00002 -0.00004 -0.00022 0.00028 -0.00063 166 4YY 0.00003 -0.00001 0.00017 0.00015 0.00003 167 4ZZ -0.00008 0.00007 -0.00023 -0.00083 -0.00062 168 4XY -0.00023 0.00004 0.00116 0.00147 -0.00037 169 4XZ -0.00002 0.00000 0.00024 0.00089 -0.00066 170 4YZ -0.00015 0.00002 0.00057 0.00104 -0.00023 171 21 H 1S -0.00001 0.00028 -0.00202 -0.00894 0.00045 172 2S -0.00013 0.00010 -0.00285 -0.01063 0.00047 173 22 C 1S -0.00082 0.00007 0.00408 0.00291 -0.00135 174 2S 0.00233 -0.00042 -0.00633 -0.00296 0.00251 175 2PX 0.00541 -0.00117 -0.01726 -0.02259 0.00749 176 2PY -0.00262 -0.00041 0.01446 0.01731 -0.00026 177 2PZ 0.00200 -0.00099 -0.00486 -0.01181 0.00676 178 3S 0.00285 0.00038 -0.02948 -0.02845 0.00525 179 3PX 0.00369 -0.00132 -0.01402 -0.01789 0.00501 180 3PY -0.00203 0.00012 -0.00484 -0.00476 -0.00098 181 3PZ 0.00204 0.00000 -0.00815 -0.01338 0.00473 182 4XX -0.00022 -0.00008 0.00033 -0.00067 0.00003 183 4YY 0.00004 0.00001 0.00113 0.00161 -0.00008 184 4ZZ 0.00003 0.00010 -0.00055 -0.00050 -0.00049 185 4XY 0.00006 0.00001 -0.00137 -0.00017 0.00020 186 4XZ -0.00003 0.00000 0.00012 -0.00045 0.00000 187 4YZ 0.00023 -0.00001 -0.00127 -0.00062 0.00011 188 23 H 1S 0.00177 0.00041 -0.00804 -0.00415 -0.00132 189 2S 0.00071 0.00067 -0.00434 -0.00115 -0.00232 66 67 68 69 70 66 2S 0.30682 67 2PX -0.00094 0.41188 68 2PY 0.00121 -0.00498 0.38124 69 2PZ 0.00249 0.00312 0.00574 0.38896 70 3S 0.27976 0.00647 -0.00792 -0.02478 0.30209 71 3PX -0.00384 0.18594 -0.00355 -0.00071 0.00138 72 3PY 0.00253 0.00076 0.17352 0.00965 -0.00728 73 3PZ 0.00937 -0.00744 0.00608 0.17988 -0.00699 74 4XX 0.00019 -0.01071 0.01029 0.01117 -0.00035 75 4YY -0.00514 -0.00055 -0.01508 -0.00104 -0.00514 76 4ZZ -0.00351 0.01051 0.00820 -0.00580 -0.00015 77 4XY -0.00106 0.01581 -0.00029 0.00039 -0.00117 78 4XZ 0.00110 0.01497 -0.00054 0.01185 0.00235 79 4YZ 0.00268 -0.00004 0.00067 0.01284 0.00250 80 8 H 1S 0.10305 -0.24405 0.09280 0.06762 0.08095 81 2S 0.02008 -0.21324 0.07579 0.05585 -0.00679 82 9 H 1S 0.10195 0.18030 0.08042 0.17915 0.09108 83 2S 0.02105 0.16498 0.06618 0.15931 0.01901 84 10 C 1S -0.01941 -0.00027 0.06233 0.00370 0.00627 85 2S 0.03034 0.00113 -0.12842 -0.00772 0.00956 86 2PX 0.00112 -0.00075 0.00200 -0.00492 -0.00447 87 2PY 0.12842 -0.00194 -0.31488 -0.00222 0.12579 88 2PZ -0.00764 -0.00493 0.00201 0.00696 -0.00421 89 3S 0.00956 -0.00443 -0.12579 -0.00429 -0.03255 90 3PX 0.00149 -0.00514 0.00286 0.00110 -0.00253 91 3PY 0.04159 -0.00012 -0.14639 0.01474 0.03364 92 3PZ -0.00961 0.00072 -0.00212 -0.00676 -0.00815 93 4XX -0.00506 0.00023 0.00708 0.00044 -0.00420 94 4YY 0.01180 0.00037 -0.00827 0.00045 0.01297 95 4ZZ -0.00477 -0.00063 0.00813 0.00083 -0.00656 96 4XY 0.00002 0.01155 -0.00033 0.00029 -0.00016 97 4XZ -0.00018 -0.00063 -0.00060 -0.00059 -0.00163 98 4YZ 0.00031 0.00043 0.00006 0.01048 0.00039 99 11 H 1S -0.02000 0.02272 0.02939 -0.00277 -0.01940 100 2S -0.01755 0.04407 0.05181 -0.00221 -0.00379 101 12 H 1S -0.02008 -0.01885 0.02735 -0.01613 -0.03336 102 2S -0.02084 -0.03502 0.05263 -0.02227 -0.03230 103 13 H 1S 0.01561 0.01135 0.01107 -0.03375 0.04176 104 2S 0.02151 0.02679 0.01595 -0.06649 0.05146 105 14 H 1S 0.00147 -0.00009 -0.00103 -0.00298 0.00353 106 2S -0.00004 -0.00382 -0.00098 0.00410 -0.00169 107 15 C 1S 0.00136 -0.00329 0.00005 0.00042 0.00215 108 2S -0.00372 0.00906 0.00032 -0.00082 -0.00211 109 2PX -0.00416 0.00785 0.00096 -0.00237 -0.00321 110 2PY -0.00040 0.00184 0.00005 -0.00246 0.00570 111 2PZ -0.00422 0.01832 -0.00432 -0.00496 -0.01750 112 3S -0.00478 0.01117 -0.00019 -0.00239 -0.00294 113 3PX 0.00167 -0.00735 -0.00475 -0.00092 0.00223 114 3PY 0.00110 -0.00496 0.00071 -0.00067 0.00042 115 3PZ -0.00206 0.01917 -0.00415 -0.00710 -0.00571 116 4XX 0.00025 -0.00064 -0.00036 0.00001 0.00118 117 4YY 0.00027 -0.00022 -0.00026 -0.00012 -0.00037 118 4ZZ -0.00041 0.00038 0.00035 -0.00005 -0.00068 119 4XY -0.00060 0.00009 -0.00014 0.00029 -0.00087 120 4XZ 0.00004 -0.00050 0.00006 -0.00002 -0.00078 121 4YZ -0.00062 0.00027 -0.00019 0.00046 -0.00189 122 16 H 1S 0.00242 -0.00372 -0.00104 0.00045 0.00558 123 2S 0.00563 -0.00933 -0.00522 -0.00187 0.00914 124 17 H 1S -0.00472 0.00803 0.00102 -0.00060 -0.01210 125 2S -0.00129 -0.01068 0.00203 0.00672 -0.00944 126 18 O 1S -0.00090 0.00001 0.00021 0.00074 -0.00140 127 2S 0.00121 -0.00059 -0.00148 -0.00001 0.00520 128 2PX 0.00893 0.00209 0.00086 -0.00993 0.02581 129 2PY -0.00204 0.00350 0.00314 0.00004 -0.00372 130 2PZ 0.01104 -0.00418 -0.00132 -0.00778 0.01643 131 3S 0.00783 0.00133 0.00365 -0.01230 0.00764 132 3PX 0.00955 0.00212 0.00074 -0.01198 0.02369 133 3PY -0.00119 0.00402 0.00359 -0.00176 -0.00327 134 3PZ 0.00936 -0.00349 -0.00254 -0.00681 0.01703 135 4XX -0.00038 -0.00086 -0.00007 0.00102 -0.00092 136 4YY -0.00039 0.00015 -0.00010 0.00069 -0.00005 137 4ZZ 0.00006 0.00014 -0.00042 -0.00005 0.00064 138 4XY 0.00032 0.00016 -0.00007 -0.00049 0.00066 139 4XZ -0.00003 -0.00017 0.00007 0.00004 -0.00026 140 4YZ 0.00006 0.00007 -0.00019 0.00002 0.00011 141 19 O 1S 0.00098 -0.00447 0.00124 -0.00164 0.00838 142 2S -0.00251 0.00960 -0.00339 0.00098 -0.01856 143 2PX -0.01216 0.01821 -0.00614 0.00592 -0.01248 144 2PY 0.00119 0.00504 -0.00451 -0.00075 -0.03108 145 2PZ -0.00877 0.02212 -0.00844 -0.00283 -0.02061 146 3S -0.00488 0.02701 -0.00436 0.01800 -0.02750 147 3PX -0.00699 0.01209 -0.00447 0.00652 -0.00873 148 3PY 0.00248 -0.00200 -0.00334 -0.00534 -0.01879 149 3PZ -0.00346 0.01266 -0.00583 -0.00687 -0.01343 150 4XX -0.00072 0.00019 -0.00039 0.00000 -0.00045 151 4YY -0.00042 0.00023 0.00003 -0.00064 0.00149 152 4ZZ 0.00056 -0.00143 0.00010 -0.00159 -0.00029 153 4XY 0.00060 -0.00078 0.00045 -0.00066 0.00034 154 4XZ 0.00048 -0.00179 0.00033 -0.00045 0.00070 155 4YZ 0.00067 -0.00146 0.00046 0.00005 0.00141 156 20 C 1S 0.00237 -0.00275 -0.00037 -0.00220 0.00256 157 2S -0.00724 0.00839 -0.00112 0.01168 -0.00750 158 2PX -0.01600 0.01449 0.00147 0.01971 -0.01138 159 2PY -0.00410 0.00284 0.00184 0.00129 0.00176 160 2PZ -0.01807 0.01389 -0.00170 0.01866 -0.00092 161 3S -0.00125 0.00167 0.00815 -0.01869 0.00817 162 3PX -0.01726 0.02394 0.00041 0.03176 -0.00616 163 3PY -0.01047 0.00750 -0.00133 0.02067 -0.01294 164 3PZ -0.00698 0.00779 0.00014 0.00121 0.00616 165 4XX 0.00056 -0.00092 -0.00003 -0.00036 0.00265 166 4YY -0.00028 0.00017 -0.00039 0.00087 -0.00173 167 4ZZ 0.00051 -0.00050 -0.00048 -0.00155 0.00032 168 4XY 0.00055 0.00007 -0.00037 -0.00068 0.00252 169 4XZ 0.00101 -0.00114 0.00007 -0.00209 0.00127 170 4YZ 0.00046 0.00049 -0.00025 -0.00104 0.00140 171 21 H 1S 0.00109 -0.00161 0.00109 -0.00104 -0.00628 172 2S 0.00573 -0.00506 -0.00097 -0.00804 -0.00089 173 22 C 1S 0.00331 -0.00010 -0.00131 -0.00447 0.00485 174 2S -0.00446 0.00034 0.00181 0.00621 -0.00904 175 2PX -0.01643 -0.00553 0.00834 0.02318 -0.04196 176 2PY 0.00226 0.00294 -0.00296 0.00041 -0.00884 177 2PZ -0.01384 -0.00340 0.00670 0.01782 -0.03616 178 3S -0.02179 0.00054 0.00377 0.04390 -0.04201 179 3PX -0.00780 -0.01195 0.01242 0.01017 -0.02842 180 3PY -0.00159 0.00919 -0.00420 0.00922 -0.00533 181 3PZ -0.01517 -0.00204 0.00046 0.02308 -0.03141 182 4XX 0.00002 0.00010 0.00020 -0.00037 -0.00109 183 4YY 0.00002 0.00039 -0.00053 0.00052 0.00031 184 4ZZ 0.00104 -0.00049 -0.00051 -0.00123 0.00204 185 4XY -0.00070 0.00069 -0.00008 0.00080 -0.00001 186 4XZ 0.00019 -0.00064 0.00001 -0.00047 -0.00124 187 4YZ -0.00086 0.00045 -0.00028 0.00108 0.00020 188 23 H 1S 0.00099 0.00111 -0.00171 -0.00124 0.01425 189 2S 0.00125 0.00626 -0.00757 -0.00091 0.01825 71 72 73 74 75 71 3PX 0.08584 72 3PY -0.00186 0.08588 73 3PZ -0.00654 0.00766 0.09074 74 4XX -0.00491 0.00456 0.00529 0.00113 75 4YY -0.00019 -0.00601 -0.00087 -0.00033 0.00121 76 4ZZ 0.00477 0.00319 -0.00239 -0.00017 -0.00033 77 4XY 0.00724 0.00004 -0.00023 -0.00040 0.00003 78 4XZ 0.00666 0.00025 0.00508 -0.00023 -0.00007 79 4YZ -0.00017 0.00091 0.00612 0.00042 -0.00025 80 8 H 1S -0.11186 0.04138 0.03918 0.01149 -0.00487 81 2S -0.09432 0.02997 0.02568 0.01043 -0.00282 82 9 H 1S 0.07909 0.04178 0.08294 0.00244 -0.00576 83 2S 0.07323 0.03398 0.07121 0.00132 -0.00435 84 10 C 1S -0.00051 0.01397 0.00322 0.00206 -0.00683 85 2S 0.00149 -0.04158 -0.00964 -0.00506 0.01180 86 2PX -0.00515 0.00015 0.00074 0.00024 0.00037 87 2PY -0.00284 -0.14639 0.00203 -0.00708 0.00827 88 2PZ 0.00109 -0.01483 -0.00677 0.00043 0.00047 89 3S -0.00252 -0.03364 -0.00817 -0.00421 0.01297 90 3PX -0.00533 0.00181 0.00276 0.00048 0.00018 91 3PY -0.00180 -0.06475 0.00904 -0.00296 0.00461 92 3PZ 0.00275 -0.00908 -0.00863 -0.00045 0.00072 93 4XX 0.00048 0.00296 -0.00045 0.00013 -0.00014 94 4YY 0.00018 -0.00461 0.00071 -0.00014 -0.00006 95 4ZZ -0.00073 0.00444 0.00072 0.00028 -0.00018 96 4XY 0.00535 0.00021 -0.00024 -0.00031 0.00002 97 4XZ -0.00063 -0.00052 -0.00016 0.00004 0.00013 98 4YZ 0.00012 0.00009 0.00526 0.00030 -0.00010 99 11 H 1S 0.01473 0.01811 -0.00845 -0.00095 0.00174 100 2S 0.02328 0.02464 -0.00581 -0.00070 -0.00149 101 12 H 1S -0.00938 0.01272 -0.01224 0.00038 0.00276 102 2S -0.01824 0.02123 -0.01140 0.00188 -0.00031 103 13 H 1S 0.00461 0.01305 -0.02990 -0.00119 0.00008 104 2S 0.01218 0.01572 -0.04621 -0.00276 -0.00016 105 14 H 1S -0.00131 0.00022 -0.00070 0.00044 -0.00008 106 2S -0.00384 0.00067 0.00421 0.00114 -0.00033 107 15 C 1S -0.00092 0.00061 -0.00086 -0.00002 0.00007 108 2S 0.00274 -0.00100 0.00004 -0.00013 -0.00026 109 2PX 0.00252 -0.00027 0.00164 0.00008 -0.00029 110 2PY 0.00021 -0.00102 -0.00025 -0.00010 0.00006 111 2PZ 0.00966 -0.00547 0.00069 -0.00011 0.00016 112 3S 0.00370 -0.00052 0.00040 -0.00031 -0.00036 113 3PX -0.00300 -0.00296 -0.00092 0.00023 0.00004 114 3PY 0.00015 -0.00061 -0.00171 0.00022 0.00001 115 3PZ 0.01055 -0.00459 -0.00645 -0.00043 0.00024 116 4XX 0.00002 -0.00041 -0.00132 0.00004 0.00000 117 4YY 0.00006 -0.00036 -0.00059 -0.00002 0.00003 118 4ZZ -0.00030 0.00068 0.00184 -0.00001 -0.00002 119 4XY 0.00002 -0.00095 -0.00079 0.00006 0.00003 120 4XZ -0.00006 -0.00017 -0.00014 0.00002 0.00000 121 4YZ 0.00109 -0.00100 -0.00153 0.00005 0.00004 122 16 H 1S -0.00050 -0.00113 -0.00515 0.00001 0.00012 123 2S -0.00122 -0.00426 -0.01009 0.00014 0.00038 124 17 H 1S 0.00231 -0.00034 0.00659 0.00011 -0.00020 125 2S -0.00804 0.00286 0.01558 0.00053 -0.00023 126 18 O 1S -0.00066 0.00031 0.00119 0.00004 -0.00004 127 2S 0.00116 -0.00170 -0.00312 -0.00018 0.00000 128 2PX 0.00458 0.00795 -0.00208 -0.00035 -0.00056 129 2PY 0.01138 0.00147 -0.00663 -0.00002 -0.00024 130 2PZ -0.00982 0.00789 0.00188 -0.00015 -0.00030 131 3S 0.00273 0.00056 -0.01042 -0.00035 0.00020 132 3PX 0.00319 0.00613 -0.00364 -0.00055 -0.00032 133 3PY 0.00885 0.00121 -0.00584 0.00000 -0.00020 134 3PZ -0.00547 0.00420 -0.00022 -0.00026 -0.00007 135 4XX -0.00070 0.00017 0.00061 0.00007 -0.00005 136 4YY 0.00042 -0.00011 0.00010 0.00001 -0.00003 137 4ZZ 0.00017 -0.00045 0.00006 -0.00005 0.00001 138 4XY 0.00030 0.00028 -0.00015 -0.00001 -0.00001 139 4XZ -0.00021 0.00025 0.00019 0.00001 0.00001 140 4YZ -0.00039 0.00016 0.00026 0.00000 -0.00005 141 19 O 1S -0.00231 0.00265 0.00095 0.00014 -0.00007 142 2S 0.00415 -0.00504 -0.00118 -0.00029 0.00012 143 2PX 0.01345 -0.01905 -0.02777 0.00093 0.00022 144 2PY 0.01807 -0.00891 -0.01361 -0.00024 0.00054 145 2PZ 0.03043 -0.03007 -0.04825 0.00025 0.00078 146 3S 0.01420 -0.00734 0.00315 -0.00059 0.00044 147 3PX 0.01045 -0.01350 -0.01962 0.00078 0.00045 148 3PY 0.00957 -0.00609 -0.01098 -0.00013 0.00037 149 3PZ 0.01983 -0.02005 -0.03604 0.00032 0.00083 150 4XX 0.00034 -0.00079 -0.00089 -0.00003 -0.00008 151 4YY -0.00081 0.00050 0.00054 -0.00002 -0.00001 152 4ZZ -0.00048 0.00047 -0.00017 0.00005 0.00006 153 4XY -0.00029 0.00084 0.00070 -0.00005 -0.00001 154 4XZ -0.00073 -0.00010 -0.00054 0.00002 -0.00002 155 4YZ -0.00148 0.00138 0.00194 0.00000 0.00001 156 20 C 1S -0.00447 -0.00152 -0.00311 -0.00041 0.00002 157 2S 0.00431 -0.00069 0.00600 0.00046 -0.00044 158 2PX 0.01165 -0.00822 0.00176 -0.00105 -0.00241 159 2PY 0.00524 0.00236 -0.00099 0.00006 -0.00090 160 2PZ -0.00416 -0.00976 0.00683 -0.00134 -0.00246 161 3S 0.00074 0.00023 -0.00598 0.00009 -0.00193 162 3PX 0.01150 -0.00630 0.01039 -0.00074 -0.00187 163 3PY 0.00524 -0.00020 0.00827 0.00012 -0.00015 164 3PZ 0.00038 -0.00481 -0.00123 -0.00114 -0.00175 165 4XX -0.00163 0.00103 0.00221 -0.00015 -0.00006 166 4YY 0.00055 -0.00030 -0.00003 0.00004 0.00009 167 4ZZ 0.00056 -0.00096 -0.00250 0.00005 0.00005 168 4XY 0.00074 -0.00040 -0.00078 -0.00009 0.00006 169 4XZ -0.00019 0.00011 -0.00054 -0.00012 -0.00001 170 4YZ 0.00029 -0.00086 -0.00120 -0.00013 0.00004 171 21 H 1S 0.00654 0.00366 -0.00272 0.00098 0.00039 172 2S 0.00371 0.00288 -0.00759 0.00068 0.00064 173 22 C 1S 0.00199 0.00085 -0.00127 -0.00017 0.00005 174 2S -0.00102 -0.00100 0.00195 0.00043 -0.00014 175 2PX -0.01623 0.00750 0.01815 0.00142 -0.00112 176 2PY 0.00246 -0.00146 0.00013 0.00011 0.00098 177 2PZ -0.00601 0.01048 0.01476 0.00137 -0.00090 178 3S -0.00318 0.00213 0.02035 0.00139 0.00026 179 3PX -0.01262 0.00969 0.00942 0.00147 -0.00078 180 3PY 0.00702 -0.00078 0.00151 -0.00037 0.00090 181 3PZ -0.00618 0.00395 0.01532 0.00129 -0.00035 182 4XX 0.00047 0.00025 -0.00021 0.00000 0.00006 183 4YY -0.00016 -0.00050 0.00046 0.00000 -0.00001 184 4ZZ -0.00013 -0.00008 -0.00077 -0.00004 -0.00001 185 4XY 0.00060 -0.00040 0.00015 -0.00007 -0.00012 186 4XZ -0.00079 0.00020 0.00019 0.00003 0.00006 187 4YZ -0.00027 -0.00075 0.00030 -0.00007 -0.00013 188 23 H 1S -0.00070 -0.00473 -0.00306 -0.00050 -0.00037 189 2S 0.00230 -0.00674 -0.00338 -0.00091 -0.00020 76 77 78 79 80 76 4ZZ 0.00105 77 4XY 0.00038 0.00096 78 4XZ 0.00033 0.00054 0.00130 79 4YZ -0.00018 -0.00004 0.00042 0.00091 80 8 H 1S -0.00662 -0.01023 -0.00743 0.00361 0.21593 81 2S -0.00647 -0.00916 -0.00857 0.00244 0.16993 82 9 H 1S 0.00363 0.00696 0.01313 0.00750 -0.02500 83 2S 0.00445 0.00698 0.01252 0.00650 -0.05205 84 10 C 1S 0.00208 0.00001 0.00011 0.00031 0.00761 85 2S -0.00477 -0.00002 -0.00018 -0.00029 -0.02000 86 2PX -0.00063 -0.01155 -0.00064 -0.00043 0.02272 87 2PY -0.00813 -0.00034 0.00060 0.00008 -0.02938 88 2PZ 0.00081 -0.00029 -0.00059 -0.01048 -0.00279 89 3S -0.00656 0.00016 -0.00163 -0.00038 -0.01942 90 3PX -0.00073 -0.00535 -0.00063 -0.00012 0.01473 91 3PY -0.00445 0.00020 0.00052 0.00010 -0.01810 92 3PZ 0.00071 0.00024 -0.00015 -0.00526 -0.00846 93 4XX 0.00028 0.00031 0.00004 -0.00030 -0.00095 94 4YY -0.00018 -0.00002 0.00013 0.00010 0.00174 95 4ZZ 0.00011 -0.00028 -0.00008 0.00016 0.00161 96 4XY 0.00028 0.00089 0.00042 0.00003 -0.00762 97 4XZ -0.00008 -0.00042 -0.00011 -0.00036 0.00092 98 4YZ -0.00016 0.00003 0.00036 0.00065 0.00178 99 11 H 1S 0.00161 0.00761 0.00093 -0.00178 -0.02780 100 2S 0.00325 0.00741 0.00199 -0.00144 -0.03452 101 12 H 1S -0.00025 -0.00568 -0.00208 -0.00549 0.01700 102 2S 0.00040 -0.00580 -0.00285 -0.00499 0.03046 103 13 H 1S -0.00017 0.00039 0.00149 -0.00084 -0.00882 104 2S 0.00099 0.00092 0.00197 -0.00199 -0.02287 105 14 H 1S 0.00018 -0.00020 -0.00062 0.00110 0.00342 106 2S -0.00007 -0.00068 -0.00148 0.00253 0.01033 107 15 C 1S -0.00007 -0.00013 -0.00031 -0.00004 0.00189 108 2S 0.00031 0.00022 0.00060 0.00002 -0.00550 109 2PX 0.00045 0.00040 0.00058 0.00003 -0.00397 110 2PY 0.00004 0.00023 0.00013 -0.00015 -0.00120 111 2PZ 0.00025 0.00061 0.00055 -0.00015 -0.00842 112 3S 0.00070 0.00022 0.00098 0.00006 -0.00813 113 3PX -0.00033 0.00002 -0.00021 -0.00001 0.00445 114 3PY -0.00011 -0.00030 -0.00028 -0.00003 0.00432 115 3PZ -0.00014 0.00032 0.00007 -0.00027 -0.00991 116 4XX -0.00014 -0.00004 -0.00008 -0.00003 0.00060 117 4YY -0.00003 -0.00002 -0.00005 -0.00002 0.00010 118 4ZZ 0.00014 0.00004 0.00010 0.00005 -0.00049 119 4XY -0.00009 0.00003 -0.00001 0.00001 0.00027 120 4XZ -0.00001 0.00000 -0.00002 0.00000 0.00039 121 4YZ -0.00005 0.00003 -0.00002 0.00002 0.00016 122 16 H 1S -0.00060 -0.00026 -0.00048 -0.00011 0.00266 123 2S -0.00132 -0.00035 -0.00118 -0.00027 0.00702 124 17 H 1S 0.00062 0.00045 0.00073 0.00012 -0.00401 125 2S 0.00073 0.00022 0.00062 0.00042 0.00597 126 18 O 1S -0.00007 0.00020 0.00011 0.00014 -0.00029 127 2S 0.00014 -0.00047 -0.00016 -0.00015 0.00059 128 2PX -0.00002 -0.00080 -0.00059 -0.00081 0.00034 129 2PY 0.00066 0.00022 0.00033 0.00016 -0.00238 130 2PZ -0.00126 -0.00112 -0.00133 -0.00077 0.00405 131 3S -0.00016 -0.00093 -0.00111 -0.00109 0.00245 132 3PX 0.00000 -0.00060 -0.00060 -0.00079 -0.00061 133 3PY 0.00047 0.00006 0.00009 -0.00008 -0.00185 134 3PZ -0.00093 -0.00079 -0.00109 -0.00050 0.00295 135 4XX -0.00002 -0.00004 0.00003 0.00003 0.00050 136 4YY 0.00003 0.00000 0.00006 0.00005 -0.00015 137 4ZZ 0.00004 0.00004 0.00004 0.00005 -0.00026 138 4XY -0.00001 -0.00002 -0.00002 -0.00005 -0.00004 139 4XZ -0.00001 0.00005 -0.00001 0.00001 0.00001 140 4YZ 0.00000 -0.00005 0.00002 -0.00001 -0.00004 141 19 O 1S 0.00013 -0.00014 -0.00013 -0.00001 0.00247 142 2S -0.00040 0.00034 0.00031 -0.00010 -0.00571 143 2PX -0.00224 0.00076 0.00009 -0.00011 -0.00293 144 2PY 0.00010 0.00014 -0.00041 -0.00023 -0.00146 145 2PZ -0.00182 0.00109 -0.00039 -0.00069 -0.00481 146 3S -0.00016 0.00080 0.00116 0.00073 -0.01332 147 3PX -0.00192 0.00051 -0.00035 0.00011 0.00015 148 3PY -0.00007 -0.00004 -0.00063 -0.00034 0.00175 149 3PZ -0.00189 0.00072 -0.00109 -0.00072 -0.00080 150 4XX 0.00010 0.00001 0.00016 -0.00002 -0.00054 151 4YY 0.00000 0.00003 0.00000 -0.00004 -0.00055 152 4ZZ -0.00010 -0.00003 -0.00024 -0.00005 0.00098 153 4XY 0.00010 -0.00004 -0.00003 -0.00002 0.00014 154 4XZ -0.00001 -0.00007 -0.00005 -0.00001 0.00117 155 4YZ 0.00001 -0.00006 -0.00007 0.00002 0.00064 156 20 C 1S -0.00071 -0.00011 -0.00081 -0.00005 0.00211 157 2S 0.00039 0.00043 0.00161 0.00026 -0.00547 158 2PX 0.00460 0.00025 0.00572 0.00064 -0.01757 159 2PY 0.00118 -0.00006 0.00109 0.00024 -0.00282 160 2PZ 0.00367 0.00017 0.00603 0.00063 -0.01902 161 3S 0.00176 0.00003 0.00101 -0.00124 -0.00477 162 3PX 0.00343 0.00086 0.00534 0.00131 -0.02013 163 3PY 0.00075 0.00052 0.00189 0.00081 -0.00649 164 3PZ 0.00268 0.00002 0.00366 -0.00022 -0.01302 165 4XX 0.00024 -0.00009 0.00014 0.00006 -0.00031 166 4YY -0.00008 0.00002 -0.00004 -0.00002 0.00002 167 4ZZ -0.00017 0.00000 -0.00017 -0.00005 0.00078 168 4XY 0.00003 0.00001 -0.00001 -0.00004 -0.00019 169 4XZ 0.00016 -0.00005 -0.00002 -0.00003 0.00019 170 4YZ 0.00000 0.00000 0.00001 -0.00004 -0.00044 171 21 H 1S -0.00090 0.00011 -0.00130 -0.00010 0.00507 172 2S -0.00135 -0.00020 -0.00176 -0.00041 0.00721 173 22 C 1S 0.00010 -0.00010 -0.00018 -0.00019 0.00008 174 2S -0.00004 -0.00004 0.00024 -0.00007 0.00017 175 2PX 0.00045 -0.00026 0.00165 0.00050 0.00265 176 2PY -0.00111 0.00047 -0.00062 -0.00021 -0.00031 177 2PZ 0.00048 -0.00017 0.00135 0.00023 0.00232 178 3S -0.00033 0.00040 0.00187 0.00164 0.00046 179 3PX -0.00014 -0.00082 0.00007 -0.00037 0.00974 180 3PY -0.00036 0.00055 0.00044 0.00061 -0.00532 181 3PZ -0.00008 0.00005 0.00093 0.00080 0.00139 182 4XX 0.00003 0.00005 -0.00004 0.00002 0.00007 183 4YY -0.00001 0.00002 0.00006 -0.00002 -0.00030 184 4ZZ -0.00004 -0.00004 -0.00010 -0.00001 0.00031 185 4XY 0.00024 0.00000 0.00029 0.00005 -0.00088 186 4XZ -0.00008 0.00003 -0.00008 0.00005 0.00045 187 4YZ 0.00020 0.00001 0.00030 0.00005 -0.00090 188 23 H 1S 0.00053 -0.00014 0.00044 0.00009 -0.00256 189 2S 0.00066 0.00005 0.00083 0.00029 -0.00697 81 82 83 84 85 81 2S 0.16627 82 9 H 1S -0.05356 0.21529 83 2S -0.06141 0.17308 0.15894 84 10 C 1S 0.00793 0.00840 0.01010 2.05092 85 2S -0.01756 -0.02008 -0.02084 -0.05341 0.30682 86 2PX 0.04406 -0.01885 -0.03503 0.00090 -0.00095 87 2PY -0.05180 -0.02734 -0.05262 0.00199 -0.00121 88 2PZ -0.00225 -0.01614 -0.02229 -0.00338 0.00249 89 3S -0.00382 -0.03335 -0.03228 -0.18586 0.27975 90 3PX 0.02327 -0.00937 -0.01824 0.00226 -0.00385 91 3PY -0.02463 -0.01271 -0.02122 -0.00044 -0.00254 92 3PZ -0.00582 -0.01225 -0.01142 -0.00163 0.00937 93 4XX -0.00070 0.00039 0.00189 -0.01787 0.00019 94 4YY -0.00149 0.00275 -0.00032 -0.01551 -0.00514 95 4ZZ 0.00325 -0.00025 0.00040 -0.01630 -0.00351 96 4XY -0.00741 0.00568 0.00580 -0.00055 0.00106 97 4XZ 0.00198 -0.00207 -0.00284 -0.00050 0.00110 98 4YZ 0.00144 0.00549 0.00499 0.00140 -0.00269 99 11 H 1S -0.03451 0.01702 0.03049 -0.05306 0.10305 100 2S -0.04555 0.03247 0.04132 -0.00470 0.02008 101 12 H 1S 0.03243 -0.03157 -0.03522 -0.05286 0.10195 102 2S 0.04129 -0.03522 -0.03753 -0.00700 0.02105 103 13 H 1S -0.02136 -0.00034 -0.00120 -0.00090 0.00147 104 2S -0.03822 -0.00359 -0.00327 -0.00047 -0.00005 105 14 H 1S 0.00712 -0.00063 -0.00021 -0.00710 0.01561 106 2S 0.01814 -0.00022 -0.00044 -0.00909 0.02151 107 15 C 1S 0.00272 -0.00112 -0.00173 -0.00065 0.00136 108 2S -0.00660 0.00309 0.00488 0.00156 -0.00372 109 2PX -0.00748 0.00252 0.00483 0.00189 -0.00416 110 2PY -0.00478 -0.00028 -0.00067 0.00001 0.00040 111 2PZ -0.00090 0.00308 0.00345 0.00280 -0.00422 112 3S -0.01071 0.00385 0.00721 0.00356 -0.00478 113 3PX 0.00292 -0.00343 -0.00265 -0.00052 0.00167 114 3PY 0.00729 -0.00247 -0.00303 0.00086 -0.00110 115 3PZ 0.00070 0.00142 -0.00121 0.00189 -0.00206 116 4XX 0.00160 -0.00055 -0.00102 -0.00032 0.00025 117 4YY 0.00112 -0.00024 -0.00017 -0.00006 0.00027 118 4ZZ -0.00256 0.00047 0.00083 0.00026 -0.00041 119 4XY 0.00147 -0.00017 0.00030 -0.00015 0.00060 120 4XZ 0.00094 -0.00018 0.00000 -0.00001 0.00004 121 4YZ 0.00313 -0.00005 0.00052 -0.00031 0.00062 122 16 H 1S 0.00727 -0.00241 -0.00501 -0.00148 0.00242 123 2S 0.01618 -0.00705 -0.01207 -0.00291 0.00563 124 17 H 1S -0.00757 0.00356 0.00647 0.00270 -0.00472 125 2S -0.00842 0.00219 0.00728 -0.00011 -0.00129 126 18 O 1S -0.00186 0.00058 0.00121 -0.00055 0.00099 127 2S 0.00405 -0.00069 -0.00104 0.00228 -0.00252 128 2PX -0.00767 -0.00313 -0.01765 0.00379 -0.01216 129 2PY 0.00836 0.00275 0.00415 -0.00114 -0.00118 130 2PZ -0.00691 -0.00692 -0.02058 0.00311 -0.00877 131 3S 0.01126 -0.00618 -0.01248 -0.00116 -0.00488 132 3PX -0.00768 -0.00336 -0.01545 0.00097 -0.00699 133 3PY 0.00727 0.00131 0.00144 -0.00085 -0.00248 134 3PZ -0.00401 -0.00539 -0.01640 0.00116 -0.00346 135 4XX 0.00018 0.00001 0.00042 0.00046 -0.00072 136 4YY 0.00006 0.00039 0.00062 0.00040 -0.00041 137 4ZZ -0.00050 0.00029 0.00048 0.00021 0.00056 138 4XY -0.00018 -0.00021 -0.00079 0.00008 -0.00060 139 4XZ -0.00031 0.00001 0.00008 -0.00030 0.00048 140 4YZ -0.00058 0.00001 -0.00007 0.00031 -0.00067 141 19 O 1S -0.00390 -0.00177 -0.00269 0.00035 -0.00090 142 2S 0.00520 0.00218 0.00416 -0.00036 0.00121 143 2PX 0.03404 0.00116 0.00434 -0.00403 0.00893 144 2PY 0.03720 -0.00041 0.00206 -0.00108 0.00203 145 2PZ 0.06462 -0.00143 0.00443 -0.00486 0.01104 146 3S 0.00936 0.01641 0.01704 -0.00302 0.00783 147 3PX 0.02979 0.00081 0.00079 -0.00391 0.00955 148 3PY 0.02630 -0.00446 -0.00283 -0.00036 0.00118 149 3PZ 0.04875 -0.00561 -0.00444 -0.00478 0.00936 150 4XX 0.00006 0.00021 0.00130 0.00039 -0.00038 151 4YY -0.00276 -0.00032 -0.00042 0.00020 -0.00039 152 4ZZ 0.00098 -0.00157 -0.00217 0.00013 0.00006 153 4XY -0.00087 -0.00023 -0.00037 0.00012 -0.00032 154 4XZ 0.00114 -0.00065 -0.00047 0.00004 -0.00003 155 4YZ -0.00220 -0.00028 -0.00097 0.00012 -0.00006 156 20 C 1S 0.00286 -0.00263 -0.00282 -0.00135 0.00331 157 2S -0.00626 0.00805 0.01141 0.00251 -0.00447 158 2PX -0.01628 0.02531 0.05156 0.00749 -0.01643 159 2PY -0.00552 0.00456 0.00981 0.00026 -0.00225 160 2PZ -0.03804 0.02413 0.05074 0.00676 -0.01383 161 3S -0.01425 -0.00336 0.00318 0.00525 -0.02180 162 3PX -0.02386 0.03166 0.05086 0.00501 -0.00780 163 3PY -0.00531 0.01293 0.02065 0.00098 0.00160 164 3PZ -0.02554 0.01168 0.02778 0.00472 -0.01515 165 4XX -0.00458 0.00042 0.00044 0.00003 0.00002 166 4YY 0.00153 -0.00006 -0.00015 -0.00008 0.00002 167 4ZZ 0.00305 -0.00121 -0.00139 -0.00049 0.00104 168 4XY -0.00010 -0.00009 -0.00070 -0.00020 0.00069 169 4XZ -0.00037 -0.00067 -0.00052 0.00000 0.00019 170 4YZ 0.00013 -0.00002 -0.00017 -0.00011 0.00086 171 21 H 1S 0.01534 -0.00512 -0.01066 -0.00132 0.00099 172 2S 0.01714 -0.00979 -0.01719 -0.00232 0.00126 173 22 C 1S -0.00157 -0.00124 -0.00320 -0.00159 0.00236 174 2S 0.00338 0.00104 0.00340 0.00231 -0.00724 175 2PX -0.00524 0.00605 0.02198 0.00601 -0.01599 176 2PY 0.00814 -0.00206 -0.00741 -0.00138 0.00411 177 2PZ -0.00185 0.00384 0.01342 0.00521 -0.01806 178 3S 0.00730 0.01568 0.02780 0.00606 -0.00123 179 3PX 0.00639 -0.00286 0.00369 0.00470 -0.01725 180 3PY 0.00233 0.00665 0.00429 -0.00098 0.01047 181 3PZ 0.00015 0.00496 0.01381 0.00664 -0.00697 182 4XX 0.00073 -0.00012 0.00000 -0.00063 0.00056 183 4YY -0.00071 0.00032 0.00033 0.00003 -0.00028 184 4ZZ 0.00002 -0.00055 -0.00110 -0.00062 0.00050 185 4XY -0.00118 0.00128 0.00256 0.00037 -0.00055 186 4XZ 0.00037 -0.00051 -0.00036 -0.00066 0.00101 187 4YZ -0.00185 0.00126 0.00282 0.00023 -0.00046 188 23 H 1S -0.00621 0.00248 0.00446 0.00046 0.00109 189 2S -0.01089 0.00465 0.00591 0.00048 0.00573 86 87 88 89 90 86 2PX 0.41187 87 2PY 0.00499 0.38125 88 2PZ 0.00313 -0.00574 0.38896 89 3S 0.00648 0.00794 -0.02478 0.30207 90 3PX 0.18595 0.00356 -0.00070 0.00137 0.08585 91 3PY -0.00075 0.17353 -0.00966 0.00728 0.00187 92 3PZ -0.00745 -0.00608 0.17987 -0.00698 -0.00654 93 4XX -0.01072 -0.01030 0.01115 -0.00035 -0.00492 94 4YY -0.00056 0.01508 -0.00102 -0.00513 -0.00020 95 4ZZ 0.01053 -0.00819 -0.00581 -0.00015 0.00477 96 4XY -0.01582 -0.00030 -0.00039 0.00117 -0.00724 97 4XZ 0.01494 0.00053 0.01187 0.00236 0.00664 98 4YZ 0.00003 0.00070 -0.01284 -0.00251 0.00016 99 11 H 1S -0.24406 -0.09288 0.06746 0.08094 -0.11187 100 2S -0.21324 -0.07586 0.05571 -0.00681 -0.09433 101 12 H 1S 0.18022 -0.08049 0.17918 0.09108 0.07907 102 2S 0.16492 -0.06626 0.15933 0.01902 0.07321 103 13 H 1S -0.00009 0.00103 -0.00298 0.00354 -0.00130 104 2S -0.00382 0.00097 0.00410 -0.00167 -0.00383 105 14 H 1S 0.01137 -0.01105 -0.03376 0.04177 0.00462 106 2S 0.02682 -0.01590 -0.06650 0.05147 0.01220 107 15 C 1S -0.00329 -0.00005 0.00042 0.00215 -0.00092 108 2S 0.00906 -0.00032 -0.00082 -0.00212 0.00274 109 2PX 0.00785 -0.00096 -0.00237 -0.00322 0.00252 110 2PY -0.00186 0.00005 0.00246 -0.00569 -0.00021 111 2PZ 0.01832 0.00433 -0.00494 -0.01749 0.00966 112 3S 0.01117 0.00019 -0.00239 -0.00294 0.00370 113 3PX -0.00735 0.00475 -0.00092 0.00222 -0.00300 114 3PY 0.00494 0.00070 0.00068 -0.00042 -0.00016 115 3PZ 0.01918 0.00416 -0.00709 -0.00572 0.01055 116 4XX -0.00064 0.00036 0.00001 0.00117 0.00002 117 4YY -0.00022 0.00026 -0.00012 -0.00037 0.00006 118 4ZZ 0.00038 -0.00035 -0.00005 -0.00067 -0.00030 119 4XY -0.00009 -0.00014 -0.00029 0.00087 -0.00002 120 4XZ -0.00050 -0.00006 -0.00002 -0.00078 -0.00006 121 4YZ -0.00027 -0.00019 -0.00046 0.00189 -0.00109 122 16 H 1S -0.00372 0.00104 0.00045 0.00557 -0.00050 123 2S -0.00933 0.00522 -0.00187 0.00910 -0.00122 124 17 H 1S 0.00803 -0.00102 -0.00060 -0.01208 0.00231 125 2S -0.01068 -0.00204 0.00671 -0.00940 -0.00804 126 18 O 1S -0.00448 -0.00124 -0.00165 0.00837 -0.00231 127 2S 0.00961 0.00340 0.00099 -0.01855 0.00415 128 2PX 0.01822 0.00614 0.00592 -0.01253 0.01345 129 2PY -0.00506 -0.00452 0.00074 0.03108 -0.01810 130 2PZ 0.02212 0.00845 -0.00281 -0.02064 0.03042 131 3S 0.02701 0.00435 0.01800 -0.02749 0.01420 132 3PX 0.01209 0.00447 0.00653 -0.00878 0.01046 133 3PY 0.00199 -0.00335 0.00534 0.01879 -0.00959 134 3PZ 0.01267 0.00584 -0.00685 -0.01346 0.01983 135 4XX 0.00019 0.00039 0.00000 -0.00045 0.00034 136 4YY 0.00023 -0.00003 -0.00064 0.00149 -0.00081 137 4ZZ -0.00142 -0.00010 -0.00159 -0.00030 -0.00048 138 4XY 0.00078 0.00045 0.00066 -0.00034 0.00029 139 4XZ -0.00179 -0.00033 -0.00045 0.00070 -0.00073 140 4YZ 0.00146 0.00046 -0.00005 -0.00142 0.00148 141 19 O 1S 0.00001 -0.00021 0.00074 -0.00140 -0.00066 142 2S -0.00059 0.00149 -0.00001 0.00521 0.00117 143 2PX 0.00209 -0.00084 -0.00992 0.02574 0.00457 144 2PY -0.00350 0.00314 -0.00004 0.00375 -0.01137 145 2PZ -0.00418 0.00133 -0.00776 0.01639 -0.00983 146 3S 0.00134 -0.00364 -0.01229 0.00765 0.00274 147 3PX 0.00213 -0.00073 -0.01196 0.02363 0.00319 148 3PY -0.00402 0.00359 0.00176 0.00328 -0.00885 149 3PZ -0.00350 0.00255 -0.00679 0.01699 -0.00549 150 4XX -0.00086 0.00007 0.00102 -0.00092 -0.00070 151 4YY 0.00015 0.00010 0.00069 -0.00005 0.00042 152 4ZZ 0.00014 0.00042 -0.00005 0.00064 0.00017 153 4XY -0.00017 -0.00007 0.00049 -0.00066 -0.00030 154 4XZ -0.00017 -0.00007 0.00004 -0.00026 -0.00021 155 4YZ -0.00007 -0.00019 -0.00002 -0.00011 0.00039 156 20 C 1S -0.00010 0.00132 -0.00447 0.00485 0.00199 157 2S 0.00034 -0.00182 0.00621 -0.00903 -0.00102 158 2PX -0.00553 -0.00837 0.02315 -0.04189 -0.01622 159 2PY -0.00294 -0.00296 -0.00042 0.00882 -0.00246 160 2PZ -0.00339 -0.00672 0.01778 -0.03609 -0.00599 161 3S 0.00051 -0.00384 0.04389 -0.04199 -0.00319 162 3PX -0.01194 -0.01244 0.01015 -0.02837 -0.01261 163 3PY -0.00918 -0.00418 -0.00923 0.00535 -0.00701 164 3PZ -0.00205 -0.00049 0.02304 -0.03134 -0.00618 165 4XX 0.00010 -0.00020 -0.00037 -0.00109 0.00047 166 4YY 0.00039 0.00053 0.00052 0.00032 -0.00016 167 4ZZ -0.00049 0.00051 -0.00123 0.00204 -0.00013 168 4XY -0.00069 -0.00008 -0.00080 0.00000 -0.00060 169 4XZ -0.00064 -0.00001 -0.00047 -0.00124 -0.00079 170 4YZ -0.00045 -0.00028 -0.00108 -0.00020 0.00027 171 21 H 1S 0.00111 0.00171 -0.00124 0.01424 -0.00070 172 2S 0.00626 0.00757 -0.00091 0.01824 0.00230 173 22 C 1S -0.00275 0.00037 -0.00219 0.00254 -0.00447 174 2S 0.00839 0.00112 0.01166 -0.00747 0.00430 175 2PX 0.01449 -0.00148 0.01968 -0.01132 0.01167 176 2PY -0.00285 0.00184 -0.00129 -0.00171 -0.00523 177 2PZ 0.01389 0.00169 0.01864 -0.00085 -0.00414 178 3S 0.00166 -0.00811 -0.01873 0.00824 0.00074 179 3PX 0.02394 -0.00043 0.03172 -0.00611 0.01151 180 3PY -0.00748 -0.00130 -0.02063 0.01293 -0.00524 181 3PZ 0.00779 -0.00013 0.00120 0.00622 0.00039 182 4XX -0.00092 0.00003 -0.00036 0.00265 -0.00163 183 4YY 0.00017 0.00039 0.00086 -0.00173 0.00055 184 4ZZ -0.00050 0.00048 -0.00154 0.00031 0.00056 185 4XY -0.00007 -0.00037 0.00068 -0.00252 -0.00074 186 4XZ -0.00114 -0.00007 -0.00209 0.00127 -0.00019 187 4YZ -0.00049 -0.00025 0.00104 -0.00140 -0.00029 188 23 H 1S -0.00160 -0.00109 -0.00102 -0.00631 0.00653 189 2S -0.00505 0.00099 -0.00800 -0.00092 0.00371 91 92 93 94 95 91 3PY 0.08588 92 3PZ -0.00766 0.09073 93 4XX -0.00456 0.00529 0.00113 94 4YY 0.00601 -0.00086 -0.00033 0.00121 95 4ZZ -0.00318 -0.00239 -0.00017 -0.00033 0.00105 96 4XY 0.00004 0.00023 0.00040 -0.00003 -0.00038 97 4XZ -0.00025 0.00508 -0.00023 -0.00007 0.00033 98 4YZ 0.00092 -0.00611 -0.00042 0.00025 0.00018 99 11 H 1S -0.04143 0.03911 0.01149 -0.00486 -0.00663 100 2S -0.03000 0.02562 0.01044 -0.00281 -0.00648 101 12 H 1S -0.04181 0.08295 0.00243 -0.00576 0.00363 102 2S -0.03401 0.07121 0.00131 -0.00434 0.00446 103 13 H 1S -0.00023 -0.00070 0.00044 -0.00008 0.00018 104 2S -0.00067 0.00420 0.00114 -0.00033 -0.00007 105 14 H 1S -0.01303 -0.02991 -0.00119 0.00007 -0.00017 106 2S -0.01568 -0.04622 -0.00276 -0.00017 0.00099 107 15 C 1S -0.00061 -0.00086 -0.00002 0.00007 -0.00007 108 2S 0.00100 0.00005 -0.00013 -0.00026 0.00031 109 2PX 0.00027 0.00165 0.00008 -0.00029 0.00045 110 2PY -0.00102 0.00025 0.00010 -0.00006 -0.00004 111 2PZ 0.00547 0.00070 -0.00011 0.00016 0.00025 112 3S 0.00052 0.00041 -0.00031 -0.00036 0.00070 113 3PX 0.00295 -0.00091 0.00023 0.00004 -0.00033 114 3PY -0.00061 0.00171 -0.00022 -0.00001 0.00011 115 3PZ 0.00459 -0.00644 -0.00043 0.00024 -0.00014 116 4XX 0.00041 -0.00132 0.00004 0.00000 -0.00014 117 4YY 0.00036 -0.00059 -0.00002 0.00003 -0.00003 118 4ZZ -0.00069 0.00184 -0.00001 -0.00002 0.00014 119 4XY -0.00095 0.00079 -0.00006 -0.00003 0.00009 120 4XZ 0.00017 -0.00014 0.00002 0.00000 -0.00001 121 4YZ -0.00100 0.00153 -0.00005 -0.00004 0.00005 122 16 H 1S 0.00113 -0.00515 0.00001 0.00012 -0.00060 123 2S 0.00426 -0.01009 0.00014 0.00038 -0.00132 124 17 H 1S 0.00034 0.00659 0.00011 -0.00020 0.00062 125 2S -0.00286 0.01556 0.00053 -0.00022 0.00073 126 18 O 1S -0.00265 0.00095 0.00014 -0.00007 0.00013 127 2S 0.00504 -0.00118 -0.00029 0.00012 -0.00040 128 2PX 0.01906 -0.02775 0.00093 0.00022 -0.00224 129 2PY -0.00895 0.01365 0.00024 -0.00054 -0.00010 130 2PZ 0.03009 -0.04820 0.00025 0.00078 -0.00182 131 3S 0.00735 0.00313 -0.00059 0.00044 -0.00016 132 3PX 0.01351 -0.01960 0.00078 0.00045 -0.00192 133 3PY -0.00612 0.01100 0.00013 -0.00037 0.00007 134 3PZ 0.02007 -0.03600 0.00032 0.00083 -0.00189 135 4XX 0.00079 -0.00089 -0.00003 -0.00008 0.00010 136 4YY -0.00051 0.00055 -0.00002 -0.00001 0.00000 137 4ZZ -0.00047 -0.00017 0.00005 0.00006 -0.00010 138 4XY 0.00084 -0.00070 0.00005 0.00001 -0.00010 139 4XZ 0.00010 -0.00054 0.00003 -0.00002 -0.00001 140 4YZ 0.00139 -0.00194 0.00000 -0.00001 -0.00001 141 19 O 1S -0.00032 0.00120 0.00004 -0.00004 -0.00007 142 2S 0.00170 -0.00313 -0.00018 0.00000 0.00014 143 2PX -0.00795 -0.00206 -0.00035 -0.00056 -0.00002 144 2PY 0.00147 0.00661 0.00002 0.00024 -0.00066 145 2PZ -0.00790 0.00189 -0.00015 -0.00030 -0.00126 146 3S -0.00054 -0.01042 -0.00035 0.00020 -0.00016 147 3PX -0.00613 -0.00362 -0.00055 -0.00032 0.00000 148 3PY 0.00120 0.00583 0.00000 0.00020 -0.00047 149 3PZ -0.00421 -0.00021 -0.00026 -0.00007 -0.00093 150 4XX -0.00017 0.00061 0.00007 -0.00005 -0.00002 151 4YY 0.00011 0.00010 0.00001 -0.00003 0.00003 152 4ZZ 0.00045 0.00006 -0.00004 0.00001 0.00004 153 4XY 0.00028 0.00015 0.00001 0.00001 0.00001 154 4XZ -0.00025 0.00019 0.00001 0.00001 -0.00001 155 4YZ 0.00016 -0.00026 0.00000 0.00005 0.00000 156 20 C 1S -0.00085 -0.00127 -0.00017 0.00005 0.00010 157 2S 0.00100 0.00195 0.00043 -0.00014 -0.00004 158 2PX -0.00752 0.01812 0.00142 -0.00112 0.00045 159 2PY -0.00146 -0.00012 -0.00011 -0.00098 0.00111 160 2PZ -0.01048 0.01473 0.00136 -0.00090 0.00048 161 3S -0.00215 0.02033 0.00139 0.00026 -0.00033 162 3PX -0.00970 0.00941 0.00147 -0.00079 -0.00014 163 3PY -0.00077 -0.00151 0.00037 -0.00090 0.00036 164 3PZ -0.00395 0.01528 0.00129 -0.00035 -0.00008 165 4XX -0.00025 -0.00021 0.00000 0.00006 0.00003 166 4YY 0.00051 0.00046 0.00000 -0.00001 -0.00001 167 4ZZ 0.00008 -0.00077 -0.00004 -0.00001 -0.00004 168 4XY -0.00040 -0.00015 0.00007 0.00012 -0.00024 169 4XZ -0.00020 0.00018 0.00003 0.00006 -0.00009 170 4YZ -0.00075 -0.00029 0.00007 0.00013 -0.00020 171 21 H 1S 0.00473 -0.00304 -0.00050 -0.00037 0.00053 172 2S 0.00674 -0.00337 -0.00091 -0.00020 0.00066 173 22 C 1S 0.00152 -0.00310 -0.00041 0.00002 -0.00071 174 2S 0.00070 0.00599 0.00046 -0.00044 0.00039 175 2PX 0.00823 0.00174 -0.00106 -0.00241 0.00460 176 2PY 0.00237 0.00095 -0.00006 0.00090 -0.00118 177 2PZ 0.00976 0.00681 -0.00135 -0.00246 0.00367 178 3S -0.00021 -0.00599 0.00009 -0.00192 0.00176 179 3PX 0.00630 0.01037 -0.00075 -0.00187 0.00344 180 3PY -0.00020 -0.00826 -0.00012 0.00015 -0.00076 181 3PZ 0.00482 -0.00124 -0.00115 -0.00175 0.00268 182 4XX -0.00104 0.00221 -0.00015 -0.00006 0.00024 183 4YY 0.00030 -0.00003 0.00004 0.00009 -0.00008 184 4ZZ 0.00096 -0.00250 0.00005 0.00005 -0.00017 185 4XY -0.00040 0.00078 0.00009 -0.00006 -0.00003 186 4XZ -0.00011 -0.00054 -0.00012 -0.00001 0.00016 187 4YZ -0.00086 0.00121 0.00013 -0.00004 0.00000 188 23 H 1S -0.00366 -0.00270 0.00098 0.00039 -0.00090 189 2S -0.00287 -0.00755 0.00068 0.00064 -0.00135 96 97 98 99 100 96 4XY 0.00096 97 4XZ -0.00054 0.00130 98 4YZ -0.00004 -0.00042 0.00091 99 11 H 1S 0.01024 -0.00741 -0.00360 0.21593 100 2S 0.00917 -0.00855 -0.00244 0.16994 0.16629 101 12 H 1S -0.00696 0.01312 -0.00751 -0.02500 -0.05357 102 2S -0.00698 0.01252 -0.00651 -0.05205 -0.06143 103 13 H 1S 0.00020 -0.00062 -0.00110 0.00342 0.00712 104 2S 0.00069 -0.00148 -0.00253 0.01033 0.01814 105 14 H 1S -0.00039 0.00149 0.00084 -0.00882 -0.02135 106 2S -0.00092 0.00196 0.00199 -0.02288 -0.03822 107 15 C 1S 0.00013 -0.00031 0.00004 0.00189 0.00272 108 2S -0.00022 0.00060 -0.00002 -0.00551 -0.00661 109 2PX -0.00040 0.00058 -0.00003 -0.00397 -0.00748 110 2PY 0.00023 -0.00013 -0.00015 0.00120 0.00479 111 2PZ -0.00062 0.00055 0.00014 -0.00842 -0.00090 112 3S -0.00022 0.00098 -0.00007 -0.00813 -0.01072 113 3PX -0.00002 -0.00021 0.00001 0.00445 0.00292 114 3PY -0.00030 0.00028 -0.00003 -0.00431 -0.00729 115 3PZ -0.00032 0.00007 0.00027 -0.00991 0.00070 116 4XX 0.00004 -0.00008 0.00003 0.00060 0.00160 117 4YY 0.00002 -0.00005 0.00002 0.00010 0.00112 118 4ZZ -0.00004 0.00010 -0.00005 -0.00049 -0.00256 119 4XY 0.00003 0.00001 0.00001 -0.00027 -0.00147 120 4XZ 0.00000 -0.00002 0.00000 0.00039 0.00094 121 4YZ 0.00003 0.00002 0.00002 -0.00016 -0.00313 122 16 H 1S 0.00026 -0.00048 0.00011 0.00266 0.00727 123 2S 0.00035 -0.00118 0.00027 0.00703 0.01619 124 17 H 1S -0.00045 0.00073 -0.00012 -0.00402 -0.00758 125 2S -0.00022 0.00062 -0.00042 0.00596 -0.00843 126 18 O 1S 0.00014 -0.00013 0.00001 0.00248 -0.00390 127 2S -0.00034 0.00031 0.00010 -0.00571 0.00520 128 2PX -0.00076 0.00009 0.00011 -0.00293 0.03406 129 2PY 0.00014 0.00041 -0.00023 0.00146 -0.03726 130 2PZ -0.00109 -0.00040 0.00069 -0.00480 0.06462 131 3S -0.00080 0.00116 -0.00073 -0.01333 0.00937 132 3PX -0.00051 -0.00035 -0.00011 0.00015 0.02981 133 3PY -0.00004 0.00063 -0.00034 -0.00175 -0.02634 134 3PZ -0.00072 -0.00109 0.00072 -0.00079 0.04875 135 4XX -0.00001 0.00016 0.00002 -0.00054 0.00006 136 4YY -0.00003 0.00000 0.00004 -0.00055 -0.00276 137 4ZZ 0.00003 -0.00024 0.00005 0.00098 0.00098 138 4XY -0.00004 0.00003 -0.00002 -0.00014 0.00087 139 4XZ 0.00007 -0.00005 0.00001 0.00117 0.00114 140 4YZ -0.00006 0.00007 0.00002 -0.00064 0.00220 141 19 O 1S -0.00020 0.00011 -0.00014 -0.00029 -0.00186 142 2S 0.00047 -0.00016 0.00015 0.00059 0.00406 143 2PX 0.00080 -0.00059 0.00081 0.00035 -0.00766 144 2PY 0.00022 -0.00033 0.00016 0.00238 -0.00835 145 2PZ 0.00112 -0.00133 0.00077 0.00406 -0.00690 146 3S 0.00093 -0.00111 0.00109 0.00244 0.01127 147 3PX 0.00060 -0.00059 0.00079 -0.00061 -0.00767 148 3PY 0.00006 -0.00009 -0.00008 0.00185 -0.00726 149 3PZ 0.00079 -0.00109 0.00050 0.00295 -0.00400 150 4XX 0.00004 0.00003 -0.00003 0.00050 0.00018 151 4YY 0.00000 0.00006 -0.00005 -0.00015 0.00006 152 4ZZ -0.00004 0.00004 -0.00005 -0.00026 -0.00049 153 4XY -0.00002 0.00002 -0.00005 0.00004 0.00018 154 4XZ -0.00005 -0.00001 -0.00001 0.00001 -0.00030 155 4YZ -0.00005 -0.00002 -0.00001 0.00004 0.00058 156 20 C 1S 0.00010 -0.00018 0.00019 0.00009 -0.00156 157 2S 0.00004 0.00024 0.00007 0.00017 0.00336 158 2PX 0.00026 0.00165 -0.00050 0.00263 -0.00527 159 2PY 0.00047 0.00062 -0.00022 0.00031 -0.00814 160 2PZ 0.00017 0.00135 -0.00023 0.00231 -0.00188 161 3S -0.00040 0.00187 -0.00163 0.00046 0.00729 162 3PX 0.00082 0.00007 0.00037 0.00973 0.00636 163 3PY 0.00056 -0.00044 0.00061 0.00531 -0.00235 164 3PZ -0.00005 0.00093 -0.00080 0.00139 0.00014 165 4XX -0.00005 -0.00004 -0.00002 0.00007 0.00073 166 4YY -0.00002 0.00006 0.00002 -0.00031 -0.00071 167 4ZZ 0.00004 -0.00010 0.00001 0.00031 0.00002 168 4XY 0.00000 -0.00029 0.00005 0.00088 0.00118 169 4XZ -0.00003 -0.00008 -0.00005 0.00045 0.00037 170 4YZ 0.00001 -0.00030 0.00005 0.00090 0.00185 171 21 H 1S 0.00014 0.00044 -0.00009 -0.00257 -0.00622 172 2S -0.00005 0.00083 -0.00029 -0.00698 -0.01089 173 22 C 1S 0.00011 -0.00080 0.00005 0.00210 0.00286 174 2S -0.00043 0.00161 -0.00026 -0.00547 -0.00626 175 2PX -0.00026 0.00571 -0.00064 -0.01758 -0.01630 176 2PY -0.00006 -0.00109 0.00024 0.00283 0.00555 177 2PZ -0.00017 0.00603 -0.00063 -0.01903 -0.03807 178 3S -0.00003 0.00100 0.00124 -0.00477 -0.01426 179 3PX -0.00086 0.00534 -0.00131 -0.02015 -0.02389 180 3PY 0.00052 -0.00189 0.00081 0.00650 0.00533 181 3PZ -0.00002 0.00366 0.00021 -0.01303 -0.02559 182 4XX 0.00009 0.00014 -0.00006 -0.00031 -0.00458 183 4YY -0.00002 -0.00004 0.00002 0.00002 0.00153 184 4ZZ 0.00000 -0.00017 0.00005 0.00078 0.00305 185 4XY 0.00001 0.00001 -0.00004 0.00019 0.00009 186 4XZ 0.00005 -0.00002 0.00003 0.00020 -0.00037 187 4YZ 0.00000 -0.00001 -0.00004 0.00044 -0.00013 188 23 H 1S -0.00011 -0.00130 0.00010 0.00507 0.01532 189 2S 0.00020 -0.00175 0.00041 0.00720 0.01712 101 102 103 104 105 101 12 H 1S 0.21529 102 2S 0.17308 0.15894 103 13 H 1S -0.00063 -0.00020 0.21693 104 2S -0.00022 -0.00043 0.17899 0.17163 105 14 H 1S -0.00035 -0.00121 -0.02222 -0.02568 0.21693 106 2S -0.00360 -0.00328 -0.02568 -0.03291 0.17899 107 15 C 1S -0.00112 -0.00173 0.00003 -0.00020 0.00003 108 2S 0.00309 0.00488 0.00031 0.00145 0.00031 109 2PX 0.00252 0.00483 0.00016 0.00178 0.00016 110 2PY 0.00028 0.00067 0.00010 0.00108 -0.00010 111 2PZ 0.00308 0.00345 0.00118 0.00026 0.00118 112 3S 0.00385 0.00721 0.00014 0.00175 0.00014 113 3PX -0.00343 -0.00266 -0.00114 -0.00061 -0.00114 114 3PY 0.00247 0.00303 -0.00068 -0.00008 0.00068 115 3PZ 0.00142 -0.00121 0.00049 0.00033 0.00049 116 4XX -0.00055 -0.00102 -0.00009 -0.00015 -0.00009 117 4YY -0.00024 -0.00017 -0.00008 -0.00005 -0.00008 118 4ZZ 0.00047 0.00082 0.00028 0.00025 0.00028 119 4XY 0.00017 -0.00030 -0.00019 -0.00050 0.00019 120 4XZ -0.00018 0.00000 0.00003 0.00001 0.00003 121 4YZ 0.00005 -0.00052 -0.00017 -0.00019 0.00017 122 16 H 1S -0.00241 -0.00501 -0.00069 -0.00122 -0.00069 123 2S -0.00705 -0.01207 -0.00180 -0.00266 -0.00181 124 17 H 1S 0.00355 0.00647 0.00108 0.00092 0.00108 125 2S 0.00220 0.00727 0.00129 0.00050 0.00129 126 18 O 1S -0.00177 -0.00270 -0.00010 -0.00077 0.00019 127 2S 0.00219 0.00417 0.00005 0.00190 0.00028 128 2PX 0.00116 0.00434 0.00034 0.00463 -0.00315 129 2PY 0.00041 -0.00207 0.00008 0.00423 -0.00017 130 2PZ -0.00144 0.00443 -0.00141 -0.00296 -0.00406 131 3S 0.01641 0.01705 0.00235 0.00494 -0.00398 132 3PX 0.00080 0.00079 0.00114 0.00490 -0.00455 133 3PY 0.00446 0.00283 0.00027 0.00317 -0.00079 134 3PZ -0.00561 -0.00444 -0.00126 -0.00196 -0.00269 135 4XX 0.00021 0.00130 -0.00010 -0.00029 0.00029 136 4YY -0.00032 -0.00042 -0.00015 0.00000 0.00012 137 4ZZ -0.00157 -0.00217 0.00007 0.00022 0.00003 138 4XY 0.00023 0.00037 0.00012 0.00030 -0.00020 139 4XZ -0.00065 -0.00047 -0.00005 -0.00015 0.00012 140 4YZ 0.00028 0.00097 0.00001 0.00001 0.00002 141 19 O 1S 0.00058 0.00121 0.00019 0.00148 -0.00010 142 2S -0.00069 -0.00104 0.00028 -0.00270 0.00005 143 2PX -0.00313 -0.01764 -0.00315 -0.00740 0.00034 144 2PY -0.00274 -0.00413 0.00017 0.00120 -0.00008 145 2PZ -0.00692 -0.02056 -0.00405 -0.00150 -0.00141 146 3S -0.00617 -0.01247 -0.00398 -0.00955 0.00234 147 3PX -0.00336 -0.01544 -0.00455 -0.00835 0.00114 148 3PY -0.00131 -0.00142 0.00079 0.00169 -0.00026 149 3PZ -0.00539 -0.01639 -0.00269 -0.00183 -0.00126 150 4XX 0.00001 0.00042 0.00028 0.00063 -0.00010 151 4YY 0.00039 0.00062 0.00012 0.00018 -0.00015 152 4ZZ 0.00029 0.00048 0.00003 -0.00002 0.00007 153 4XY 0.00021 0.00079 0.00020 0.00051 -0.00012 154 4XZ 0.00001 0.00008 0.00012 0.00021 -0.00005 155 4YZ -0.00001 0.00007 -0.00002 -0.00026 -0.00001 156 20 C 1S -0.00124 -0.00321 -0.00016 -0.00151 -0.00005 157 2S 0.00105 0.00342 -0.00040 0.00011 -0.00019 158 2PX 0.00605 0.02198 0.00505 0.01515 -0.00043 159 2PY 0.00206 0.00739 0.00069 0.00607 0.00075 160 2PZ 0.00384 0.01341 0.00682 0.00956 -0.00028 161 3S 0.01568 0.02780 0.00377 0.00975 -0.00199 162 3PX -0.00285 0.00369 0.00141 0.00670 0.00182 163 3PY -0.00665 -0.00430 -0.00193 0.00047 0.00061 164 3PZ 0.00495 0.01379 0.01246 0.01872 -0.00423 165 4XX -0.00012 0.00000 0.00035 0.00029 -0.00016 166 4YY 0.00033 0.00034 -0.00008 -0.00018 -0.00019 167 4ZZ -0.00055 -0.00111 0.00003 0.00021 -0.00006 168 4XY -0.00128 -0.00256 -0.00004 0.00046 -0.00041 169 4XZ -0.00051 -0.00036 -0.00002 0.00056 -0.00004 170 4YZ -0.00126 -0.00282 0.00023 0.00024 -0.00040 171 21 H 1S 0.00249 0.00447 -0.00193 -0.00035 0.00096 172 2S 0.00466 0.00592 0.00432 0.00496 -0.00010 173 22 C 1S -0.00262 -0.00280 -0.00005 0.00058 -0.00015 174 2S 0.00804 0.01139 -0.00019 -0.00103 -0.00040 175 2PX 0.02530 0.05155 -0.00044 -0.00608 0.00505 176 2PY -0.00457 -0.00983 -0.00075 -0.00444 -0.00070 177 2PZ 0.02413 0.05074 -0.00029 -0.00385 0.00682 178 3S -0.00339 0.00312 -0.00201 -0.00663 0.00376 179 3PX 0.03165 0.05085 0.00181 -0.00105 0.00141 180 3PY -0.01292 -0.02065 -0.00061 -0.00090 0.00191 181 3PZ 0.01169 0.02778 -0.00424 -0.00987 0.01246 182 4XX 0.00042 0.00044 -0.00016 -0.00018 0.00035 183 4YY -0.00006 -0.00015 -0.00019 -0.00042 -0.00008 184 4ZZ -0.00121 -0.00138 -0.00006 0.00012 0.00003 185 4XY 0.00009 0.00071 0.00041 0.00102 0.00004 186 4XZ -0.00067 -0.00051 -0.00004 -0.00048 -0.00002 187 4YZ 0.00002 0.00017 0.00040 0.00076 -0.00023 188 23 H 1S -0.00511 -0.01065 0.00095 0.00362 -0.00193 189 2S -0.00976 -0.01716 -0.00010 0.00234 0.00431 106 107 108 109 110 106 2S 0.17164 107 15 C 1S -0.00020 2.04980 108 2S 0.00145 -0.06512 0.34292 109 2PX 0.00178 0.01455 -0.02588 0.42798 110 2PY -0.00108 0.00000 0.00000 0.00000 0.29266 111 2PZ 0.00026 -0.01513 0.02463 0.04322 -0.00006 112 3S 0.00175 -0.14989 0.26013 -0.04460 -0.00002 113 3PX -0.00061 0.00857 -0.01869 0.15537 0.00000 114 3PY 0.00008 0.00001 -0.00001 0.00000 0.07097 115 3PZ 0.00033 -0.01235 0.02302 0.00828 -0.00003 116 4XX -0.00015 -0.01781 0.00026 -0.02405 0.00000 117 4YY -0.00005 -0.01312 -0.01025 0.01563 0.00002 118 4ZZ 0.00025 -0.01764 -0.00043 0.01019 -0.00002 119 4XY 0.00050 0.00000 0.00000 0.00000 0.02089 120 4XZ 0.00001 -0.00060 0.00098 -0.01143 0.00000 121 4YZ 0.00019 0.00000 -0.00001 0.00000 -0.02049 122 16 H 1S -0.00122 -0.05970 0.12411 -0.27094 0.00001 123 2S -0.00267 -0.01230 0.03558 -0.21702 0.00001 124 17 H 1S 0.00093 -0.05992 0.12295 0.07202 -0.00010 125 2S 0.00052 -0.01152 0.03387 0.08267 -0.00008 126 18 O 1S 0.00148 0.00354 -0.00182 -0.01530 0.02797 127 2S -0.00269 -0.00655 0.00255 0.03727 -0.06676 128 2PX -0.00742 0.02525 -0.05128 -0.05320 0.12293 129 2PY -0.00121 -0.05974 0.13125 0.13984 -0.21986 130 2PZ -0.00153 -0.02423 0.04941 0.05333 -0.13954 131 3S -0.00955 0.02100 -0.05475 0.02477 -0.03595 132 3PX -0.00836 0.00731 -0.01641 -0.03751 0.04934 133 3PY -0.00169 -0.03519 0.07586 0.08017 -0.13387 134 3PZ -0.00185 -0.00646 0.01413 0.01335 -0.06658 135 4XX 0.00063 0.00031 -0.00092 -0.00985 0.00248 136 4YY 0.00018 -0.00712 0.01321 0.01104 -0.01050 137 4ZZ -0.00002 0.00033 -0.00064 0.00019 0.00109 138 4XY -0.00051 0.00305 -0.00578 0.00349 0.00263 139 4XZ 0.00021 0.00130 -0.00169 0.00298 0.00092 140 4YZ 0.00026 -0.00368 0.00688 0.00514 -0.00522 141 19 O 1S -0.00077 0.00354 -0.00182 -0.01529 -0.02798 142 2S 0.00191 -0.00655 0.00255 0.03726 0.06679 143 2PX 0.00462 0.02524 -0.05128 -0.05317 -0.12296 144 2PY -0.00423 0.05977 -0.13131 -0.13988 -0.22008 145 2PZ -0.00299 -0.02419 0.04932 0.05322 0.13944 146 3S 0.00493 0.02101 -0.05476 0.02476 0.03596 147 3PX 0.00489 0.00730 -0.01640 -0.03749 -0.04935 148 3PY -0.00317 0.03520 -0.07589 -0.08018 -0.13398 149 3PZ -0.00198 -0.00644 0.01408 0.01328 0.06653 150 4XX -0.00028 0.00031 -0.00092 -0.00985 -0.00249 151 4YY 0.00000 -0.00712 0.01322 0.01104 0.01051 152 4ZZ 0.00022 0.00033 -0.00065 0.00018 -0.00110 153 4XY -0.00030 -0.00305 0.00578 -0.00349 0.00263 154 4XZ -0.00015 0.00130 -0.00169 0.00297 -0.00092 155 4YZ -0.00001 0.00368 -0.00686 -0.00513 -0.00521 156 20 C 1S 0.00057 -0.00315 0.00671 0.01114 0.00217 157 2S -0.00103 0.00630 -0.01755 -0.02806 -0.00475 158 2PX -0.00606 -0.00913 0.02192 0.02081 0.03533 159 2PY 0.00444 -0.01013 0.03219 0.01617 -0.02088 160 2PZ -0.00383 0.00381 -0.01019 -0.02270 -0.03816 161 3S -0.00660 0.00668 -0.01115 -0.04028 0.01437 162 3PX -0.00103 -0.00601 0.01086 0.01476 0.02863 163 3PY 0.00090 -0.00710 0.01567 0.00227 -0.02779 164 3PZ -0.00985 0.00104 0.00197 -0.01111 -0.02415 165 4XX -0.00018 -0.00035 0.00108 0.00363 -0.00023 166 4YY -0.00042 0.00096 -0.00240 -0.00310 -0.00266 167 4ZZ 0.00012 -0.00113 0.00264 0.00371 0.00408 168 4XY -0.00103 -0.00146 0.00346 0.00387 0.00847 169 4XZ -0.00048 0.00001 -0.00074 -0.00314 -0.00029 170 4YZ -0.00077 0.00168 -0.00394 -0.00432 -0.00717 171 21 H 1S 0.00362 -0.00734 0.02026 0.01911 0.03007 172 2S 0.00234 -0.00777 0.02246 0.02697 0.03202 173 22 C 1S -0.00151 -0.00316 0.00672 0.01114 -0.00217 174 2S 0.00011 0.00630 -0.01756 -0.02807 0.00473 175 2PX 0.01518 -0.00913 0.02192 0.02080 -0.03529 176 2PY -0.00607 0.01013 -0.03218 -0.01615 -0.02091 177 2PZ 0.00958 0.00381 -0.01021 -0.02272 0.03814 178 3S 0.00975 0.00669 -0.01117 -0.04028 -0.01439 179 3PX 0.00672 -0.00601 0.01085 0.01474 -0.02861 180 3PY -0.00050 0.00710 -0.01567 -0.00224 -0.02781 181 3PZ 0.01873 0.00104 0.00197 -0.01111 0.02413 182 4XX 0.00029 -0.00035 0.00109 0.00363 0.00023 183 4YY -0.00018 0.00097 -0.00241 -0.00311 0.00267 184 4ZZ 0.00021 -0.00113 0.00264 0.00371 -0.00409 185 4XY -0.00046 0.00146 -0.00346 -0.00387 0.00847 186 4XZ 0.00056 0.00001 -0.00075 -0.00315 0.00029 187 4YZ -0.00024 -0.00168 0.00394 0.00431 -0.00716 188 23 H 1S -0.00036 -0.00735 0.02026 0.01912 -0.03006 189 2S 0.00494 -0.00777 0.02246 0.02699 -0.03200 111 112 113 114 115 111 2PZ 0.42493 112 3S 0.05588 0.23350 113 3PX 0.01403 -0.01607 0.06205 114 3PY -0.00003 -0.00001 0.00000 0.02607 115 3PZ 0.14522 0.02151 0.00376 -0.00001 0.06494 116 4XX -0.00914 0.00239 -0.00680 0.00000 0.00047 117 4YY -0.01615 -0.01289 0.00513 0.00000 -0.00463 118 4ZZ 0.02328 0.00320 0.00204 0.00000 0.00358 119 4XY 0.00000 0.00000 0.00000 0.00389 0.00000 120 4XZ 0.01231 0.00368 -0.00378 0.00000 0.00399 121 4YZ -0.00002 -0.00001 0.00000 -0.00288 0.00000 122 16 H 1S -0.06534 0.10661 -0.09598 -0.00001 -0.00321 123 2S -0.07300 0.03008 -0.06959 -0.00001 0.00206 124 17 H 1S 0.26778 0.11638 0.01748 -0.00003 0.08286 125 2S 0.21792 0.04305 0.01689 -0.00002 0.04493 126 18 O 1S 0.01501 0.02924 0.00403 0.00234 -0.00333 127 2S -0.03598 -0.07391 -0.00862 -0.00203 0.00685 128 2PX 0.05828 -0.03116 0.00236 0.04750 0.06073 129 2PY -0.14519 0.09641 0.05246 -0.01935 -0.05203 130 2PZ -0.05268 0.02271 0.04082 -0.06254 0.03537 131 3S -0.02664 -0.13767 -0.01708 0.00628 0.01927 132 3PX 0.01735 -0.00868 0.00189 0.02069 0.03708 133 3PY -0.08590 0.05611 0.03032 -0.00871 -0.03009 134 3PZ -0.03968 -0.00199 0.02005 -0.03358 0.02607 135 4XX 0.00035 0.00126 -0.00281 0.00039 0.00025 136 4YY -0.01121 0.00987 0.00395 -0.00111 -0.00408 137 4ZZ 0.00932 0.00118 0.00003 -0.00049 0.00221 138 4XY 0.00411 -0.00446 0.00213 0.00188 0.00299 139 4XZ -0.00265 -0.00062 0.00170 -0.00024 -0.00123 140 4YZ 0.00219 0.00523 0.00267 -0.00254 0.00263 141 19 O 1S 0.01499 0.02924 0.00403 -0.00234 -0.00333 142 2S -0.03594 -0.07391 -0.00862 0.00203 0.00686 143 2PX 0.05817 -0.03116 0.00238 -0.04755 0.06070 144 2PY 0.14509 -0.09644 -0.05249 -0.01943 0.05200 145 2PZ -0.05247 0.02266 0.04079 0.06252 0.03547 146 3S -0.02660 -0.13767 -0.01708 -0.00629 0.01927 147 3PX 0.01730 -0.00867 0.00190 -0.02072 0.03707 148 3PY 0.08584 -0.05611 -0.03033 -0.00876 0.03008 149 3PZ -0.03956 -0.00202 0.02003 0.03356 0.02613 150 4XX 0.00035 0.00126 -0.00281 -0.00039 0.00025 151 4YY -0.01120 0.00987 0.00396 0.00112 -0.00407 152 4ZZ 0.00931 0.00118 0.00003 0.00049 0.00220 153 4XY -0.00410 0.00446 -0.00213 0.00188 -0.00299 154 4XZ -0.00265 -0.00061 0.00170 0.00024 -0.00123 155 4YZ -0.00221 -0.00522 -0.00267 -0.00254 -0.00264 156 20 C 1S -0.00866 0.00987 0.00779 0.00139 -0.00626 157 2S 0.02120 -0.01225 -0.01318 -0.00393 0.01179 158 2PX -0.03429 0.04433 0.01209 0.03157 -0.03279 159 2PY -0.02129 0.05398 0.01702 -0.00042 -0.02176 160 2PZ 0.00268 -0.00797 -0.01129 -0.03294 -0.00871 161 3S 0.03383 0.00699 -0.01714 0.00616 0.00195 162 3PX -0.02618 0.01790 0.00544 0.00960 -0.02104 163 3PY -0.00359 0.02482 0.00312 -0.00233 -0.01080 164 3PZ -0.00502 0.01203 -0.00396 -0.00879 -0.01368 165 4XX -0.00250 -0.00051 -0.00005 -0.00246 -0.00320 166 4YY 0.00292 -0.00181 -0.00128 0.00101 0.00131 167 4ZZ -0.00353 0.00211 0.00287 0.00153 0.00096 168 4XY -0.00433 0.00259 0.00192 0.00349 -0.00042 169 4XZ 0.00326 0.00120 -0.00119 0.00166 -0.00022 170 4YZ 0.00376 -0.00487 -0.00177 -0.00356 0.00289 171 21 H 1S -0.01933 0.02999 0.01340 0.02407 -0.00661 172 2S -0.03244 0.02716 0.01776 0.02345 -0.00695 173 22 C 1S -0.00866 0.00988 0.00779 -0.00139 -0.00627 174 2S 0.02121 -0.01226 -0.01318 0.00393 0.01181 175 2PX -0.03432 0.04433 0.01209 -0.03153 -0.03280 176 2PY 0.02127 -0.05397 -0.01701 -0.00046 0.02176 177 2PZ 0.00271 -0.00801 -0.01131 0.03295 -0.00867 178 3S 0.03382 0.00697 -0.01714 -0.00616 0.00196 179 3PX -0.02619 0.01789 0.00543 -0.00957 -0.02104 180 3PY 0.00356 -0.02482 -0.00311 -0.00234 0.01079 181 3PZ -0.00501 0.01203 -0.00396 0.00880 -0.01368 182 4XX -0.00250 -0.00051 -0.00005 0.00246 -0.00320 183 4YY 0.00292 -0.00182 -0.00128 -0.00101 0.00132 184 4ZZ -0.00353 0.00211 0.00287 -0.00153 0.00096 185 4XY 0.00433 -0.00259 -0.00192 0.00349 0.00042 186 4XZ 0.00327 0.00119 -0.00119 -0.00166 -0.00022 187 4YZ -0.00376 0.00486 0.00177 -0.00356 -0.00289 188 23 H 1S -0.01936 0.02999 0.01341 -0.02407 -0.00664 189 2S -0.03247 0.02717 0.01776 -0.02344 -0.00698 116 117 118 119 120 116 4XX 0.00335 117 4YY -0.00124 0.00343 118 4ZZ -0.00166 -0.00138 0.00350 119 4XY 0.00000 0.00000 0.00000 0.00248 120 4XZ 0.00011 -0.00051 0.00014 0.00000 0.00106 121 4YZ 0.00000 0.00000 0.00000 -0.00102 0.00000 122 16 H 1S 0.02033 -0.01191 -0.01176 0.00000 0.00525 123 2S 0.02111 -0.00689 -0.01530 0.00000 0.00339 124 17 H 1S -0.01123 -0.01262 0.02042 0.00000 0.00573 125 2S -0.01622 -0.00902 0.02416 0.00000 0.00381 126 18 O 1S 0.00248 -0.00615 0.00216 0.00391 0.00149 127 2S -0.00539 0.01470 -0.00417 -0.00925 -0.00368 128 2PX 0.02408 -0.01377 -0.00781 -0.00687 -0.00132 129 2PY 0.00103 -0.00406 0.00110 -0.01985 -0.01287 130 2PZ 0.00835 0.01597 -0.02692 -0.01749 0.00134 131 3S -0.00774 0.02321 -0.00867 -0.00751 -0.00155 132 3PX 0.01644 -0.00749 -0.00797 -0.00700 -0.00096 133 3PY 0.00130 -0.00301 0.00069 -0.01253 -0.00777 134 3PZ 0.00820 0.00989 -0.01913 -0.01068 0.00088 135 4XX 0.00094 -0.00058 -0.00039 -0.00007 0.00035 136 4YY -0.00003 -0.00031 0.00013 -0.00082 -0.00098 137 4ZZ -0.00048 -0.00042 0.00081 0.00036 0.00037 138 4XY 0.00079 -0.00053 -0.00004 -0.00052 -0.00029 139 4XZ -0.00011 0.00031 -0.00027 0.00012 -0.00004 140 4YZ 0.00001 0.00060 -0.00083 -0.00065 0.00020 141 19 O 1S 0.00248 -0.00616 0.00217 -0.00392 0.00149 142 2S -0.00539 0.01472 -0.00418 0.00925 -0.00367 143 2PX 0.02408 -0.01379 -0.00779 0.00688 -0.00132 144 2PY -0.00103 0.00402 -0.00106 -0.01987 0.01285 145 2PZ 0.00835 0.01596 -0.02692 0.01748 0.00136 146 3S -0.00774 0.02322 -0.00867 0.00751 -0.00155 147 3PX 0.01644 -0.00750 -0.00796 0.00700 -0.00096 148 3PY -0.00130 0.00299 -0.00066 -0.01255 0.00776 149 3PZ 0.00819 0.00988 -0.01913 0.01067 0.00089 150 4XX 0.00094 -0.00058 -0.00039 0.00007 0.00035 151 4YY -0.00003 -0.00031 0.00013 0.00082 -0.00098 152 4ZZ -0.00048 -0.00042 0.00081 -0.00036 0.00037 153 4XY -0.00079 0.00054 0.00004 -0.00052 0.00029 154 4XZ -0.00011 0.00031 -0.00027 -0.00012 -0.00004 155 4YZ -0.00001 -0.00060 0.00083 -0.00065 -0.00020 156 20 C 1S -0.00162 0.00217 -0.00094 -0.00103 0.00004 157 2S 0.00400 -0.00464 0.00176 0.00239 -0.00046 158 2PX -0.00735 0.00888 -0.00479 -0.00015 0.00443 159 2PY 0.00167 -0.00517 0.00206 -0.00067 0.00026 160 2PZ 0.00610 -0.00719 0.00340 0.00422 -0.00260 161 3S 0.00032 -0.00421 0.00360 0.00110 0.00244 162 3PX -0.00299 0.00355 -0.00141 0.00345 0.00084 163 3PY -0.00046 -0.00211 0.00190 -0.00191 0.00049 164 3PZ 0.00146 -0.00332 0.00199 -0.00079 -0.00028 165 4XX -0.00073 -0.00023 0.00112 -0.00018 -0.00044 166 4YY -0.00007 0.00019 -0.00013 -0.00054 0.00030 167 4ZZ 0.00058 0.00040 -0.00110 0.00069 -0.00005 168 4XY 0.00016 0.00003 -0.00034 0.00038 -0.00031 169 4XZ -0.00060 0.00024 0.00016 -0.00063 0.00052 170 4YZ 0.00033 0.00008 -0.00022 0.00005 0.00015 171 21 H 1S -0.00057 0.00081 -0.00195 0.00002 0.00069 172 2S 0.00091 0.00129 -0.00371 -0.00014 -0.00044 173 22 C 1S -0.00162 0.00217 -0.00094 0.00103 0.00005 174 2S 0.00400 -0.00464 0.00176 -0.00239 -0.00046 175 2PX -0.00735 0.00889 -0.00479 0.00015 0.00444 176 2PY -0.00167 0.00517 -0.00206 -0.00067 -0.00026 177 2PZ 0.00610 -0.00718 0.00340 -0.00422 -0.00260 178 3S 0.00032 -0.00421 0.00361 -0.00110 0.00244 179 3PX -0.00299 0.00355 -0.00142 -0.00345 0.00084 180 3PY 0.00046 0.00211 -0.00190 -0.00191 -0.00049 181 3PZ 0.00146 -0.00332 0.00199 0.00079 -0.00028 182 4XX -0.00073 -0.00023 0.00112 0.00018 -0.00044 183 4YY -0.00007 0.00019 -0.00013 0.00054 0.00030 184 4ZZ 0.00058 0.00040 -0.00110 -0.00069 -0.00005 185 4XY -0.00016 -0.00003 0.00034 0.00038 0.00031 186 4XZ -0.00060 0.00024 0.00016 0.00063 0.00052 187 4YZ -0.00033 -0.00008 0.00022 0.00005 -0.00015 188 23 H 1S -0.00057 0.00081 -0.00195 -0.00002 0.00069 189 2S 0.00091 0.00129 -0.00371 0.00015 -0.00044 121 122 123 124 125 121 4YZ 0.00274 122 16 H 1S 0.00000 0.22350 123 2S 0.00001 0.17400 0.16575 124 17 H 1S -0.00002 -0.04299 -0.08220 0.22400 125 2S -0.00002 -0.08901 -0.12032 0.18435 0.19868 126 18 O 1S -0.00458 0.01026 0.00569 0.00889 0.00532 127 2S 0.01105 -0.02489 -0.01480 -0.02015 -0.01017 128 2PX -0.01703 0.06500 0.11692 -0.02511 -0.08180 129 2PY 0.02150 -0.01388 -0.03141 -0.01450 -0.02788 130 2PZ -0.00887 0.02893 0.07571 -0.07387 -0.15907 131 3S 0.00927 -0.04013 -0.01081 -0.04562 -0.02896 132 3PX -0.01035 0.05426 0.08764 -0.02836 -0.07361 133 3PY 0.01359 -0.00602 -0.01564 -0.00973 -0.01831 134 3PZ -0.00785 0.03095 0.06852 -0.06365 -0.12019 135 4XX -0.00048 0.00638 0.00588 -0.00188 -0.00272 136 4YY 0.00102 -0.00047 -0.00281 0.00010 -0.00145 137 4ZZ -0.00007 -0.00215 -0.00286 0.00617 0.00636 138 4XY -0.00044 -0.00191 0.00179 -0.00032 -0.00176 139 4XZ -0.00032 -0.00194 -0.00098 -0.00216 -0.00178 140 4YZ -0.00038 0.00018 0.00080 0.00169 -0.00307 141 19 O 1S 0.00457 0.01026 0.00569 0.00889 0.00532 142 2S -0.01104 -0.02489 -0.01480 -0.02015 -0.01017 143 2PX 0.01703 0.06500 0.11694 -0.02512 -0.08183 144 2PY 0.02150 0.01386 0.03137 0.01455 0.02798 145 2PZ 0.00892 0.02895 0.07576 -0.07387 -0.15909 146 3S -0.00924 -0.04014 -0.01082 -0.04560 -0.02893 147 3PX 0.01035 0.05427 0.08764 -0.02837 -0.07363 148 3PY 0.01359 0.00600 0.01561 0.00977 0.01837 149 3PZ 0.00789 0.03096 0.06855 -0.06366 -0.12021 150 4XX 0.00048 0.00638 0.00588 -0.00188 -0.00272 151 4YY -0.00102 -0.00047 -0.00281 0.00010 -0.00146 152 4ZZ 0.00007 -0.00215 -0.00286 0.00616 0.00636 153 4XY -0.00044 0.00191 -0.00179 0.00033 0.00176 154 4XZ 0.00032 -0.00194 -0.00098 -0.00215 -0.00178 155 4YZ -0.00038 -0.00018 -0.00080 -0.00169 0.00307 156 20 C 1S 0.00000 -0.00480 -0.00436 -0.00290 -0.00329 157 2S 0.00011 0.01264 0.01308 0.00541 0.00507 158 2PX 0.00419 -0.02126 -0.04174 -0.00915 0.00166 159 2PY 0.00250 0.00578 -0.00555 0.00537 0.00257 160 2PZ 0.00144 0.01275 0.00475 0.00813 0.02479 161 3S -0.00005 0.00895 -0.00501 0.02077 0.03060 162 3PX 0.00061 -0.01225 -0.02404 -0.00568 0.00486 163 3PY 0.00298 0.00074 -0.00974 0.00940 0.01303 164 3PZ 0.00240 0.00418 -0.00721 0.00564 0.01767 165 4XX -0.00103 -0.00346 -0.00561 0.00242 0.00650 166 4YY 0.00052 0.00042 0.00070 0.00013 0.00011 167 4ZZ 0.00028 0.00137 0.00375 -0.00360 -0.00765 168 4XY -0.00013 0.00038 0.00106 -0.00183 -0.00380 169 4XZ 0.00021 -0.00037 -0.00177 0.00183 0.00289 170 4YZ 0.00040 0.00170 0.00353 -0.00070 -0.00148 171 21 H 1S 0.00063 -0.00082 -0.00206 -0.00730 -0.01841 172 2S 0.00038 0.00159 0.00587 -0.01729 -0.03273 173 22 C 1S 0.00001 -0.00481 -0.00436 -0.00290 -0.00328 174 2S -0.00012 0.01264 0.01310 0.00541 0.00506 175 2PX -0.00418 -0.02124 -0.04171 -0.00917 0.00163 176 2PY 0.00250 -0.00579 0.00555 -0.00538 -0.00260 177 2PZ -0.00145 0.01275 0.00476 0.00812 0.02478 178 3S 0.00005 0.00895 -0.00501 0.02076 0.03059 179 3PX -0.00060 -0.01224 -0.02403 -0.00569 0.00485 180 3PY 0.00299 -0.00076 0.00973 -0.00940 -0.01304 181 3PZ -0.00240 0.00417 -0.00723 0.00565 0.01768 182 4XX 0.00103 -0.00346 -0.00562 0.00242 0.00650 183 4YY -0.00052 0.00043 0.00070 0.00013 0.00011 184 4ZZ -0.00027 0.00137 0.00375 -0.00360 -0.00764 185 4XY -0.00013 -0.00038 -0.00106 0.00183 0.00380 186 4XZ -0.00022 -0.00037 -0.00177 0.00183 0.00289 187 4YZ 0.00040 -0.00170 -0.00353 0.00070 0.00148 188 23 H 1S -0.00063 -0.00082 -0.00207 -0.00729 -0.01839 189 2S -0.00038 0.00157 0.00585 -0.01728 -0.03270 126 127 128 129 130 126 18 O 1S 2.07557 127 2S -0.17799 0.50359 128 2PX 0.01250 -0.02848 0.64788 129 2PY 0.03973 -0.07465 0.02586 0.66562 130 2PZ -0.00478 0.00376 0.13783 -0.04097 0.71651 131 3S -0.24523 0.59251 -0.04937 -0.22001 0.05279 132 3PX 0.00937 -0.02092 0.40596 0.03486 0.15872 133 3PY 0.02573 -0.04921 0.03535 0.42237 -0.03762 134 3PZ -0.00453 0.00464 0.14601 -0.04614 0.46281 135 4XX -0.01520 -0.00285 0.01347 -0.00530 0.00322 136 4YY -0.01267 -0.00834 -0.00249 0.04105 -0.00244 137 4ZZ -0.01397 -0.00547 -0.00533 -0.00589 -0.00732 138 4XY 0.00150 -0.00343 0.02796 0.00807 0.00450 139 4XZ 0.00372 -0.00792 -0.00237 -0.00090 0.00742 140 4YZ -0.00139 0.00292 0.00402 -0.00308 0.02923 141 19 O 1S 0.00092 -0.00175 0.00451 0.01104 -0.00932 142 2S -0.00175 0.00434 -0.00772 -0.02887 0.01773 143 2PX 0.00452 -0.00773 0.00554 -0.00094 0.01625 144 2PY -0.01104 0.02886 0.00091 0.13550 -0.00567 145 2PZ -0.00933 0.01774 0.01623 0.00577 0.00701 146 3S -0.01294 0.02675 -0.03681 -0.05940 0.07063 147 3PX 0.00662 -0.01439 0.00626 -0.00135 0.00569 148 3PY -0.00453 0.01240 0.00192 0.10448 -0.01079 149 3PZ -0.01027 0.02058 0.00998 0.00176 0.01671 150 4XX 0.00031 -0.00032 0.00140 -0.00226 -0.00269 151 4YY 0.00035 -0.00120 -0.00051 0.00223 0.00072 152 4ZZ -0.00024 0.00068 0.00158 -0.00197 -0.00342 153 4XY -0.00079 0.00193 -0.00037 0.00332 -0.00069 154 4XZ -0.00022 0.00068 -0.00132 0.00299 0.00072 155 4YZ 0.00075 -0.00177 -0.00020 -0.00194 -0.00060 156 20 C 1S -0.00177 0.00716 0.01257 0.02271 0.00201 157 2S 0.00495 -0.01548 -0.02729 -0.05458 -0.00194 158 2PX -0.00446 0.01396 -0.07077 0.02757 -0.04870 159 2PY -0.00162 0.01727 0.03233 0.05836 -0.05119 160 2PZ 0.00858 -0.01589 -0.04708 -0.01343 -0.05769 161 3S -0.01912 0.03954 -0.05190 -0.11866 -0.02264 162 3PX 0.00040 0.00018 -0.06279 -0.01221 -0.04582 163 3PY 0.00867 -0.01382 -0.00294 0.07007 -0.04203 164 3PZ 0.00034 0.00415 -0.01589 0.02569 -0.04489 165 4XX 0.00017 -0.00013 -0.00181 -0.00128 -0.00149 166 4YY -0.00113 0.00172 0.00322 0.00525 -0.00191 167 4ZZ -0.00041 0.00103 0.00311 0.00022 0.00376 168 4XY -0.00019 0.00005 0.00571 0.00352 -0.00395 169 4XZ -0.00019 0.00040 -0.00061 0.00129 -0.00219 170 4YZ 0.00025 -0.00048 -0.00497 -0.00300 0.00360 171 21 H 1S -0.00352 0.00990 0.02878 0.01996 -0.00584 172 2S -0.00324 0.00968 0.05949 0.04325 0.00662 173 22 C 1S 0.00537 -0.00989 -0.05683 -0.02550 0.03477 174 2S -0.00687 0.01074 0.12361 0.05169 -0.06519 175 2PX 0.02953 -0.06593 -0.16686 -0.09868 0.17837 176 2PY 0.00842 -0.03097 -0.10833 -0.03179 0.07015 177 2PZ -0.02341 0.05396 0.18557 0.06636 -0.08068 178 3S 0.03365 -0.08566 0.03604 0.06388 -0.07379 179 3PX -0.00189 0.00926 -0.02841 0.00553 0.06531 180 3PY 0.00927 -0.02011 -0.01433 0.04340 0.02439 181 3PZ 0.00881 -0.02163 0.03339 0.00084 -0.03148 182 4XX -0.00408 0.01018 -0.00967 0.01247 -0.02965 183 4YY 0.00187 -0.00416 -0.00836 -0.01671 0.00733 184 4ZZ -0.00015 0.00085 0.01393 0.00483 0.02319 185 4XY -0.00472 0.01095 0.00471 -0.01113 -0.01509 186 4XZ 0.00481 -0.01111 -0.02046 -0.01397 0.00359 187 4YZ 0.00418 -0.00916 -0.01405 0.00987 -0.00086 188 23 H 1S 0.01458 -0.02981 -0.01401 0.01734 0.04334 189 2S 0.01572 -0.03188 -0.01597 0.02194 0.07310 131 132 133 134 135 131 3S 0.75619 132 3PX -0.03225 0.26575 133 3PY -0.14006 0.03224 0.26982 134 3PZ 0.04140 0.13781 -0.03454 0.30849 135 4XX -0.00420 0.00784 -0.00286 0.00301 0.00104 136 4YY -0.01836 -0.00029 0.02560 -0.00326 -0.00033 137 4ZZ -0.00646 -0.00401 -0.00371 -0.00472 0.00002 138 4XY -0.00490 0.01726 0.00593 0.00506 0.00037 139 4XZ -0.00741 -0.00077 -0.00087 0.00424 -0.00009 140 4YZ 0.00413 0.00508 -0.00252 0.01812 0.00023 141 19 O 1S -0.01295 0.00662 0.00453 -0.01027 0.00031 142 2S 0.02676 -0.01438 -0.01241 0.02057 -0.00032 143 2PX -0.03680 0.00627 -0.00194 0.00999 0.00140 144 2PY 0.05939 0.00133 0.10448 -0.00170 0.00226 145 2PZ 0.07072 0.00568 0.01087 0.01670 -0.00269 146 3S 0.08394 -0.02856 -0.02904 0.05946 -0.00148 147 3PX -0.02856 0.00661 -0.00117 0.00631 0.00031 148 3PY 0.02903 0.00115 0.07828 -0.00614 0.00118 149 3PZ 0.05952 0.00631 0.00620 0.02059 -0.00184 150 4XX -0.00148 0.00031 -0.00118 -0.00184 0.00050 151 4YY -0.00513 0.00009 0.00014 -0.00021 -0.00026 152 4ZZ 0.00135 0.00074 -0.00094 -0.00229 -0.00004 153 4XY 0.00244 0.00007 0.00244 -0.00040 0.00010 154 4XZ 0.00058 -0.00070 0.00180 0.00023 -0.00005 155 4YZ -0.00258 0.00036 -0.00155 -0.00015 0.00000 156 20 C 1S -0.00338 0.00942 0.01410 0.00237 0.00027 157 2S -0.00398 -0.02047 -0.03728 -0.00391 0.00014 158 2PX 0.01644 -0.05944 0.01914 -0.04773 0.00368 159 2PY -0.03055 0.01730 0.03999 -0.04110 0.00416 160 2PZ -0.06696 -0.04759 -0.01433 -0.05147 0.00503 161 3S 0.06993 -0.04014 -0.07832 -0.02368 0.00130 162 3PX -0.00817 -0.05124 -0.00941 -0.03964 0.00203 163 3PY -0.04760 -0.00650 0.04594 -0.03259 0.00205 164 3PZ -0.02587 -0.02005 0.01467 -0.03817 0.00335 165 4XX -0.00333 -0.00099 -0.00137 -0.00131 -0.00005 166 4YY 0.00284 0.00167 0.00393 -0.00071 0.00009 167 4ZZ 0.00163 0.00235 0.00031 0.00283 -0.00001 168 4XY 0.00090 0.00407 0.00219 -0.00122 -0.00046 169 4XZ 0.00219 -0.00032 0.00114 -0.00133 -0.00004 170 4YZ -0.00023 -0.00223 -0.00193 0.00308 -0.00020 171 21 H 1S 0.01898 0.02013 0.01569 -0.00328 -0.00004 172 2S 0.01365 0.04089 0.03097 0.00725 0.00016 173 22 C 1S 0.01402 -0.02658 -0.01947 0.01512 -0.00368 174 2S -0.02639 0.06226 0.03880 -0.02655 0.00604 175 2PX -0.06856 -0.10150 -0.07146 0.08267 0.00642 176 2PY 0.04042 -0.05731 -0.02510 0.04076 -0.00824 177 2PZ 0.04690 0.09085 0.04918 -0.05656 0.00738 178 3S -0.14500 0.00385 0.04537 -0.04402 0.00706 179 3PX 0.00224 -0.02097 0.00214 0.02603 0.00484 180 3PY -0.00577 -0.00217 0.02759 0.01820 -0.00343 181 3PZ -0.03623 0.00669 0.00146 -0.02936 0.00474 182 4XX 0.00914 -0.00839 0.00827 -0.02041 -0.00053 183 4YY -0.00036 -0.00483 -0.01109 0.00452 -0.00009 184 4ZZ -0.00055 0.01120 0.00302 0.01586 0.00032 185 4XY 0.01373 0.00028 -0.00644 -0.00910 0.00036 186 4XZ -0.00832 -0.01239 -0.00952 0.00057 -0.00026 187 4YZ -0.01643 -0.00877 0.00552 -0.00239 0.00009 188 23 H 1S -0.07739 -0.00236 0.00922 0.03207 0.00288 189 2S -0.06866 0.00175 0.01052 0.04918 0.00109 136 137 138 139 140 136 4YY 0.00294 137 4ZZ -0.00023 0.00079 138 4XY 0.00030 -0.00034 0.00161 139 4XZ 0.00005 -0.00011 -0.00008 0.00045 140 4YZ -0.00015 -0.00019 -0.00006 0.00028 0.00151 141 19 O 1S 0.00035 -0.00024 0.00079 -0.00022 -0.00075 142 2S -0.00120 0.00068 -0.00193 0.00068 0.00177 143 2PX -0.00051 0.00158 0.00037 -0.00132 0.00019 144 2PY -0.00223 0.00197 0.00332 -0.00299 -0.00195 145 2PZ 0.00072 -0.00342 0.00069 0.00072 0.00060 146 3S -0.00514 0.00135 -0.00244 0.00058 0.00257 147 3PX 0.00009 0.00074 -0.00007 -0.00070 -0.00036 148 3PY -0.00014 0.00093 0.00244 -0.00179 -0.00155 149 3PZ -0.00022 -0.00230 0.00041 0.00023 0.00015 150 4XX -0.00026 -0.00004 -0.00010 -0.00005 0.00000 151 4YY 0.00085 -0.00029 -0.00011 0.00015 0.00014 152 4ZZ -0.00029 0.00025 0.00002 -0.00008 -0.00004 153 4XY 0.00011 -0.00002 -0.00029 -0.00001 0.00012 154 4XZ 0.00015 -0.00008 0.00001 0.00004 0.00002 155 4YZ -0.00014 0.00004 0.00012 -0.00002 -0.00034 156 20 C 1S 0.00139 0.00102 -0.00070 0.00006 0.00092 157 2S -0.00233 -0.00120 0.00154 -0.00020 -0.00213 158 2PX 0.00091 -0.00256 -0.00303 0.00117 0.00170 159 2PY 0.00258 0.00251 -0.00608 0.00136 0.00473 160 2PZ 0.00125 -0.00056 -0.00086 -0.00027 -0.00039 161 3S -0.00668 -0.00190 -0.00119 0.00024 -0.00089 162 3PX 0.00009 -0.00056 -0.00307 0.00084 0.00049 163 3PY 0.00370 0.00107 -0.00152 -0.00009 0.00056 164 3PZ 0.00190 -0.00081 -0.00019 -0.00043 -0.00012 165 4XX 0.00012 0.00028 -0.00034 0.00007 0.00012 166 4YY 0.00005 -0.00010 0.00045 -0.00027 -0.00028 167 4ZZ 0.00004 -0.00004 -0.00018 0.00014 0.00037 168 4XY 0.00039 -0.00010 0.00033 -0.00002 -0.00037 169 4XZ -0.00013 0.00003 0.00009 -0.00007 -0.00016 170 4YZ -0.00029 0.00046 -0.00023 -0.00020 -0.00002 171 21 H 1S 0.00060 -0.00074 -0.00077 0.00091 0.00110 172 2S 0.00203 -0.00139 0.00066 0.00084 0.00143 173 22 C 1S -0.00126 -0.00089 -0.00464 0.00489 0.00277 174 2S 0.00120 0.00060 0.00907 -0.00779 -0.00505 175 2PX -0.00466 -0.00146 -0.00889 0.00430 0.01130 176 2PY -0.00050 -0.00487 0.00339 0.00310 -0.00410 177 2PZ 0.00290 -0.00969 0.01056 0.00128 -0.00184 178 3S 0.00255 0.00268 0.00459 -0.00512 -0.00392 179 3PX -0.00001 -0.00309 -0.00132 0.00089 0.00492 180 3PY 0.00238 -0.00096 0.00224 0.00065 -0.00177 181 3PZ 0.00049 -0.00347 0.00177 0.00175 0.00035 182 4XX 0.00073 -0.00006 -0.00044 -0.00015 -0.00104 183 4YY -0.00086 0.00012 -0.00033 0.00020 0.00016 184 4ZZ 0.00021 -0.00011 0.00031 0.00014 0.00112 185 4XY -0.00086 0.00000 0.00003 -0.00023 -0.00036 186 4XZ -0.00067 0.00029 -0.00095 0.00045 0.00013 187 4YZ 0.00082 0.00035 -0.00054 -0.00007 0.00011 188 23 H 1S 0.00091 0.00570 -0.00313 -0.00366 0.00319 189 2S 0.00185 0.00403 -0.00327 -0.00123 0.00428 141 142 143 144 145 141 19 O 1S 2.07557 142 2S -0.17799 0.50359 143 2PX 0.01250 -0.02849 0.64786 144 2PY -0.03973 0.07464 -0.02596 0.66553 145 2PZ -0.00480 0.00380 0.13784 0.04096 0.71661 146 3S -0.24523 0.59251 -0.04938 0.21997 0.05286 147 3PX 0.00937 -0.02091 0.40595 -0.03498 0.15870 148 3PY -0.02572 0.04921 -0.03546 0.42229 0.03764 149 3PZ -0.00454 0.00466 0.14599 0.04614 0.46293 150 4XX -0.01520 -0.00285 0.01348 0.00530 0.00322 151 4YY -0.01267 -0.00833 -0.00249 -0.04104 -0.00244 152 4ZZ -0.01397 -0.00548 -0.00534 0.00589 -0.00734 153 4XY -0.00150 0.00344 -0.02796 0.00807 -0.00450 154 4XZ 0.00372 -0.00792 -0.00238 0.00090 0.00742 155 4YZ 0.00139 -0.00292 -0.00401 -0.00309 -0.02923 156 20 C 1S 0.00536 -0.00988 -0.05683 0.02546 0.03477 157 2S -0.00687 0.01073 0.12359 -0.05162 -0.06520 158 2PX 0.02953 -0.06593 -0.16696 0.09854 0.17837 159 2PY -0.00840 0.03092 0.10819 -0.03168 -0.07008 160 2PZ -0.02341 0.05397 0.18561 -0.06629 -0.08079 161 3S 0.03366 -0.08566 0.03606 -0.06380 -0.07379 162 3PX -0.00188 0.00924 -0.02844 -0.00557 0.06531 163 3PY -0.00926 0.02010 0.01429 0.04339 -0.02437 164 3PZ 0.00880 -0.02160 0.03343 -0.00078 -0.03145 165 4XX -0.00408 0.01018 -0.00966 -0.01245 -0.02967 166 4YY 0.00187 -0.00417 -0.00838 0.01668 0.00734 167 4ZZ -0.00015 0.00086 0.01394 -0.00483 0.02319 168 4XY 0.00471 -0.01093 -0.00470 -0.01115 0.01507 169 4XZ 0.00482 -0.01112 -0.02047 0.01395 0.00360 170 4YZ -0.00418 0.00915 0.01402 0.00989 0.00086 171 21 H 1S 0.01458 -0.02981 -0.01399 -0.01736 0.04334 172 2S 0.01571 -0.03186 -0.01593 -0.02196 0.07314 173 22 C 1S -0.00177 0.00716 0.01256 -0.02271 0.00198 174 2S 0.00495 -0.01547 -0.02726 0.05459 -0.00186 175 2PX -0.00445 0.01396 -0.07075 -0.02752 -0.04869 176 2PY 0.00162 -0.01726 -0.03229 0.05830 0.05126 177 2PZ 0.00858 -0.01591 -0.04711 0.01351 -0.05764 178 3S -0.01911 0.03952 -0.05189 0.11864 -0.02254 179 3PX 0.00040 0.00018 -0.06278 0.01228 -0.04578 180 3PY -0.00866 0.01381 0.00293 0.07003 0.04208 181 3PZ 0.00034 0.00415 -0.01591 -0.02563 -0.04493 182 4XX 0.00017 -0.00013 -0.00182 0.00128 -0.00149 183 4YY -0.00113 0.00172 0.00322 -0.00525 -0.00191 184 4ZZ -0.00041 0.00103 0.00312 -0.00022 0.00376 185 4XY 0.00019 -0.00005 -0.00571 0.00352 0.00395 186 4XZ -0.00019 0.00040 -0.00061 -0.00129 -0.00219 187 4YZ -0.00025 0.00048 0.00497 -0.00300 -0.00360 188 23 H 1S -0.00352 0.00990 0.02877 -0.01996 -0.00588 189 2S -0.00323 0.00967 0.05948 -0.04328 0.00653 146 147 148 149 150 146 3S 0.75619 147 3PX -0.03226 0.26574 148 3PY 0.14004 -0.03234 0.26977 149 3PZ 0.04144 0.13778 0.03455 0.30860 150 4XX -0.00420 0.00784 0.00286 0.00301 0.00104 151 4YY -0.01835 -0.00028 -0.02559 -0.00326 -0.00033 152 4ZZ -0.00647 -0.00401 0.00371 -0.00474 0.00002 153 4XY 0.00490 -0.01726 0.00594 -0.00506 -0.00037 154 4XZ -0.00741 -0.00078 0.00087 0.00424 -0.00009 155 4YZ -0.00414 -0.00508 -0.00253 -0.01812 -0.00023 156 20 C 1S 0.01405 -0.02657 0.01945 0.01513 -0.00369 157 2S -0.02642 0.06225 -0.03877 -0.02657 0.00605 158 2PX -0.06858 -0.10156 0.07141 0.08268 0.00641 159 2PY -0.04043 0.05725 -0.02504 -0.04073 0.00823 160 2PZ 0.04689 0.09088 -0.04914 -0.05664 0.00739 161 3S -0.14504 0.00385 -0.04533 -0.04403 0.00707 162 3PX 0.00221 -0.02099 -0.00215 0.02604 0.00484 163 3PY 0.00576 0.00216 0.02759 -0.01818 0.00343 164 3PZ -0.03620 0.00673 -0.00142 -0.02933 0.00474 165 4XX 0.00915 -0.00838 -0.00826 -0.02042 -0.00053 166 4YY -0.00038 -0.00485 0.01108 0.00453 -0.00009 167 4ZZ -0.00054 0.01121 -0.00302 0.01586 0.00032 168 4XY -0.01372 -0.00028 -0.00645 0.00909 -0.00036 169 4XZ -0.00833 -0.01239 0.00951 0.00057 -0.00026 170 4YZ 0.01642 0.00875 0.00553 0.00238 -0.00009 171 21 H 1S -0.07739 -0.00235 -0.00923 0.03208 0.00288 172 2S -0.06863 0.00178 -0.01053 0.04923 0.00109 173 22 C 1S -0.00338 0.00941 -0.01410 0.00234 0.00027 174 2S -0.00397 -0.02045 0.03729 -0.00385 0.00014 175 2PX 0.01642 -0.05943 -0.01909 -0.04772 0.00368 176 2PY 0.03058 -0.01727 0.03994 0.04118 -0.00416 177 2PZ -0.06693 -0.04761 0.01439 -0.05142 0.00503 178 3S 0.06991 -0.04012 0.07832 -0.02360 0.00129 179 3PX -0.00817 -0.05123 0.00947 -0.03960 0.00203 180 3PY 0.04760 0.00649 0.04591 0.03262 -0.00205 181 3PZ -0.02586 -0.02006 -0.01462 -0.03819 0.00335 182 4XX -0.00333 -0.00099 0.00137 -0.00132 -0.00005 183 4YY 0.00284 0.00166 -0.00393 -0.00071 0.00009 184 4ZZ 0.00163 0.00236 -0.00032 0.00283 -0.00001 185 4XY -0.00090 -0.00407 0.00219 0.00123 0.00046 186 4XZ 0.00219 -0.00033 -0.00114 -0.00133 -0.00004 187 4YZ 0.00023 0.00223 -0.00193 -0.00308 0.00020 188 23 H 1S 0.01897 0.02012 -0.01569 -0.00331 -0.00004 189 2S 0.01362 0.04088 -0.03099 0.00719 0.00016 151 152 153 154 155 151 4YY 0.00294 152 4ZZ -0.00023 0.00079 153 4XY -0.00030 0.00034 0.00161 154 4XZ 0.00005 -0.00011 0.00008 0.00045 155 4YZ 0.00015 0.00019 -0.00006 -0.00028 0.00151 156 20 C 1S -0.00126 -0.00090 0.00464 0.00489 -0.00277 157 2S 0.00120 0.00060 -0.00906 -0.00780 0.00504 158 2PX -0.00464 -0.00147 0.00889 0.00431 -0.01130 159 2PY 0.00050 0.00487 0.00340 -0.00310 -0.00411 160 2PZ 0.00290 -0.00968 -0.01055 0.00127 0.00185 161 3S 0.00255 0.00268 -0.00459 -0.00512 0.00391 162 3PX 0.00000 -0.00309 0.00132 0.00090 -0.00492 163 3PY -0.00238 0.00096 0.00224 -0.00065 -0.00177 164 3PZ 0.00049 -0.00347 -0.00177 0.00174 -0.00035 165 4XX 0.00073 -0.00005 0.00044 -0.00015 0.00104 166 4YY -0.00086 0.00012 0.00033 0.00020 -0.00017 167 4ZZ 0.00021 -0.00011 -0.00031 0.00014 -0.00112 168 4XY 0.00086 0.00000 0.00003 0.00023 -0.00036 169 4XZ -0.00067 0.00029 0.00095 0.00045 -0.00013 170 4YZ -0.00082 -0.00035 -0.00054 0.00007 0.00011 171 21 H 1S 0.00091 0.00570 0.00313 -0.00366 -0.00319 172 2S 0.00186 0.00403 0.00327 -0.00123 -0.00428 173 22 C 1S 0.00139 0.00101 0.00070 0.00006 -0.00092 174 2S -0.00234 -0.00120 -0.00154 -0.00020 0.00213 175 2PX 0.00091 -0.00256 0.00302 0.00117 -0.00170 176 2PY -0.00259 -0.00250 -0.00608 -0.00136 0.00473 177 2PZ 0.00125 -0.00056 0.00085 -0.00027 0.00040 178 3S -0.00668 -0.00190 0.00119 0.00024 0.00089 179 3PX 0.00009 -0.00056 0.00307 0.00084 -0.00049 180 3PY -0.00370 -0.00107 -0.00152 0.00009 0.00055 181 3PZ 0.00189 -0.00081 0.00019 -0.00043 0.00013 182 4XX 0.00012 0.00028 0.00034 0.00007 -0.00012 183 4YY 0.00005 -0.00010 -0.00045 -0.00027 0.00028 184 4ZZ 0.00004 -0.00004 0.00018 0.00014 -0.00037 185 4XY -0.00039 0.00010 0.00033 0.00002 -0.00037 186 4XZ -0.00013 0.00003 -0.00009 -0.00007 0.00016 187 4YZ 0.00029 -0.00046 -0.00023 0.00020 -0.00002 188 23 H 1S 0.00060 -0.00074 0.00077 0.00092 -0.00109 189 2S 0.00204 -0.00140 -0.00066 0.00084 -0.00143 156 157 158 159 160 156 20 C 1S 2.05255 157 2S -0.06338 0.33287 158 2PX -0.01203 0.01862 0.34620 159 2PY 0.00505 -0.01301 0.04014 0.43071 160 2PZ 0.01511 -0.02721 0.02224 -0.02890 0.37879 161 3S -0.17206 0.27251 0.09839 0.01741 -0.02412 162 3PX -0.01879 0.03667 0.16688 0.03757 0.08371 163 3PY 0.00735 -0.00395 0.05102 0.12294 0.01635 164 3PZ 0.00254 -0.01647 0.08140 0.01240 0.16314 165 4XX -0.01177 -0.01308 -0.01163 0.00700 0.01132 166 4YY -0.01725 -0.00101 0.00623 -0.01259 -0.00558 167 4ZZ -0.01571 -0.00410 0.00184 0.01309 -0.00482 168 4XY -0.00020 0.00034 0.00112 -0.00496 -0.01133 169 4XZ 0.00344 -0.00808 0.01110 -0.00916 -0.00703 170 4YZ 0.00424 -0.00860 -0.01261 -0.00770 0.00936 171 21 H 1S -0.06820 0.13565 0.06564 0.16925 -0.19076 172 2S -0.02048 0.04650 0.03951 0.13848 -0.15451 173 22 C 1S 0.01947 -0.04084 -0.01340 0.08015 -0.01086 174 2S -0.04084 0.07591 0.02563 -0.16583 0.01973 175 2PX -0.01343 0.02570 0.16093 0.01940 0.09935 176 2PY -0.08013 0.16578 -0.01951 -0.32465 -0.03403 177 2PZ -0.01094 0.01990 0.09936 0.03369 0.11877 178 3S 0.00180 0.02807 0.06620 -0.12950 0.07397 179 3PX -0.00345 0.00370 0.09438 0.01938 0.05074 180 3PY -0.00104 0.01883 -0.02435 -0.10078 -0.02192 181 3PZ -0.00662 0.01820 0.06394 0.03845 0.08164 182 4XX 0.00325 -0.00759 0.00049 0.01313 -0.00039 183 4YY -0.00653 0.01193 -0.00092 -0.00799 0.00074 184 4ZZ 0.00346 -0.00794 -0.00233 0.01007 -0.00378 185 4XY -0.00007 0.00037 0.01259 0.00563 0.00419 186 4XZ -0.00133 0.00307 0.00018 -0.00448 0.00034 187 4YZ 0.00081 -0.00170 0.00512 -0.00039 0.01435 188 23 H 1S 0.01654 -0.03648 -0.00831 0.04031 0.00083 189 2S 0.02041 -0.04064 -0.02370 0.06420 0.00816 161 162 163 164 165 161 3S 0.30248 162 3PX 0.06515 0.10752 163 3PY -0.00107 0.03277 0.05313 164 3PZ 0.01253 0.06590 0.02379 0.09322 165 4XX -0.01111 -0.00269 0.00135 0.00336 0.00284 166 4YY -0.00002 -0.00019 -0.00171 -0.00081 -0.00081 167 4ZZ -0.00314 0.00075 0.00225 -0.00239 -0.00057 168 4XY 0.00069 -0.00125 -0.00301 -0.00445 -0.00068 169 4XZ -0.00261 0.00148 -0.00128 0.00019 -0.00036 170 4YZ -0.01358 -0.00464 -0.00213 0.00057 0.00059 171 21 H 1S 0.13823 0.01461 0.04025 -0.06420 -0.01031 172 2S 0.05308 -0.00288 0.02943 -0.05325 -0.00711 173 22 C 1S 0.00180 -0.00343 0.00106 -0.00661 0.00325 174 2S 0.02807 0.00366 -0.01887 0.01816 -0.00760 175 2PX 0.06630 0.09437 0.02432 0.06392 0.00047 176 2PY 0.12940 -0.01945 -0.10080 -0.03855 -0.01313 177 2PZ 0.07415 0.05075 0.02183 0.08161 -0.00041 178 3S -0.02100 0.03373 0.01281 0.04412 -0.00418 179 3PX 0.03380 0.04459 0.01942 0.04239 0.00002 180 3PY -0.01288 -0.01944 -0.02620 -0.02099 -0.00386 181 3PZ 0.04418 0.04240 0.02097 0.04845 0.00090 182 4XX -0.00418 0.00003 0.00387 0.00090 0.00057 183 4YY 0.01065 0.00133 -0.00339 -0.00133 -0.00034 184 4ZZ -0.00858 -0.00231 0.00223 -0.00161 0.00024 185 4XY 0.00613 0.00720 0.00241 0.00480 -0.00016 186 4XZ 0.00378 0.00086 -0.00203 -0.00144 0.00000 187 4YZ -0.00372 0.00559 0.00309 0.00723 0.00047 188 23 H 1S -0.06701 0.00166 0.02500 0.00189 0.00286 189 2S -0.06605 -0.00133 0.02217 -0.00047 0.00383 166 167 168 169 170 166 4YY 0.00124 167 4ZZ -0.00025 0.00166 168 4XY 0.00016 0.00042 0.00146 169 4XZ 0.00086 -0.00048 0.00038 0.00147 170 4YZ -0.00001 -0.00006 -0.00045 -0.00023 0.00192 171 21 H 1S -0.00133 0.00728 0.00490 -0.00219 -0.01375 172 2S -0.00114 0.00781 0.00503 -0.00105 -0.00999 173 22 C 1S -0.00653 0.00346 0.00007 -0.00133 -0.00082 174 2S 0.01193 -0.00793 -0.00037 0.00307 0.00172 175 2PX -0.00091 -0.00234 -0.01259 0.00017 -0.00512 176 2PY 0.00799 -0.01007 0.00564 0.00448 -0.00036 177 2PZ 0.00076 -0.00381 -0.00419 0.00034 -0.01435 178 3S 0.01064 -0.00858 -0.00612 0.00377 0.00374 179 3PX 0.00134 -0.00231 -0.00720 0.00085 -0.00559 180 3PY 0.00339 -0.00223 0.00241 0.00203 0.00310 181 3PZ -0.00131 -0.00163 -0.00480 -0.00145 -0.00723 182 4XX -0.00034 0.00023 0.00016 0.00000 -0.00047 183 4YY -0.00010 -0.00026 -0.00008 -0.00023 0.00007 184 4ZZ -0.00026 0.00074 -0.00004 -0.00019 0.00022 185 4XY 0.00009 0.00003 0.00000 0.00036 -0.00055 186 4XZ -0.00023 -0.00019 -0.00036 0.00004 0.00017 187 4YZ -0.00007 -0.00022 -0.00055 -0.00017 0.00062 188 23 H 1S 0.00066 0.00201 -0.00225 -0.00135 0.00732 189 2S -0.00248 0.00397 -0.00105 -0.00287 0.00649 171 172 173 174 175 171 21 H 1S 0.21549 172 2S 0.15287 0.12399 173 22 C 1S 0.01654 0.02040 2.05255 174 2S -0.03648 -0.04063 -0.06339 0.33289 175 2PX -0.00833 -0.02370 -0.01202 0.01860 0.34622 176 2PY -0.04029 -0.06417 -0.00507 0.01305 -0.04016 177 2PZ 0.00078 0.00809 0.01511 -0.02722 0.02217 178 3S -0.06702 -0.06604 -0.17201 0.27245 0.09831 179 3PX 0.00166 -0.00133 -0.01878 0.03664 0.16688 180 3PY -0.02501 -0.02216 -0.00737 0.00398 -0.05106 181 3PZ 0.00187 -0.00049 0.00256 -0.01652 0.08140 182 4XX 0.00286 0.00382 -0.01177 -0.01308 -0.01163 183 4YY 0.00067 -0.00247 -0.01725 -0.00102 0.00622 184 4ZZ 0.00200 0.00396 -0.01571 -0.00410 0.00185 185 4XY 0.00225 0.00105 0.00020 -0.00034 -0.00114 186 4XZ -0.00135 -0.00287 0.00345 -0.00809 0.01110 187 4YZ -0.00732 -0.00650 -0.00424 0.00860 0.01262 188 23 H 1S -0.01120 -0.00665 -0.06820 0.13566 0.06575 189 2S -0.00665 0.00087 -0.02048 0.04650 0.03960 176 177 178 179 180 176 2PY 0.43069 177 2PZ 0.02893 0.37883 178 3S -0.01735 -0.02419 0.30233 179 3PX -0.03760 0.08370 0.06508 0.10753 180 3PY 0.12293 -0.01636 0.00110 -0.03279 0.05314 181 3PZ -0.01246 0.16317 0.01247 0.06593 -0.02383 182 4XX -0.00701 0.01130 -0.01110 -0.00268 -0.00135 183 4YY 0.01259 -0.00556 -0.00003 -0.00020 0.00171 184 4ZZ -0.01309 -0.00483 -0.00313 0.00075 -0.00225 185 4XY -0.00496 0.01134 -0.00070 0.00125 -0.00301 186 4XZ 0.00917 -0.00701 -0.00262 0.00148 0.00128 187 4YZ -0.00766 -0.00937 0.01358 0.00464 -0.00212 188 23 H 1S -0.16915 -0.19081 0.13823 0.01464 -0.04022 189 2S -0.13841 -0.15454 0.05309 -0.00285 -0.02941 181 182 183 184 185 181 3PZ 0.09327 182 4XX 0.00336 0.00284 183 4YY -0.00081 -0.00081 0.00124 184 4ZZ -0.00239 -0.00057 -0.00025 0.00166 185 4XY 0.00445 0.00068 -0.00016 -0.00042 0.00146 186 4XZ 0.00020 -0.00036 0.00086 -0.00048 -0.00038 187 4YZ -0.00057 -0.00059 0.00001 0.00006 -0.00045 188 23 H 1S -0.06421 -0.01030 -0.00134 0.00728 -0.00491 189 2S -0.05324 -0.00710 -0.00115 0.00781 -0.00504 186 187 188 189 186 4XZ 0.00147 187 4YZ 0.00023 0.00192 188 23 H 1S -0.00220 0.01374 0.21549 189 2S -0.00106 0.00999 0.15285 0.12396 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05499 2 2S -0.01343 0.32633 3 2PX 0.00000 0.00000 0.35438 4 2PY 0.00000 0.00000 0.00000 0.41150 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38400 6 3S -0.03645 0.23615 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11188 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07408 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09697 10 4XX -0.00090 -0.00921 0.00000 0.00000 0.00000 11 4YY -0.00145 0.00112 0.00000 0.00000 0.00000 12 4ZZ -0.00111 -0.00519 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00196 0.03098 0.00106 0.09693 0.00069 17 2S -0.00121 0.01237 0.00024 0.06457 0.00048 18 3 C 1S 0.00000 -0.00054 -0.00132 -0.00067 -0.00092 19 2S -0.00058 0.01133 0.02022 0.00935 0.01359 20 2PX -0.00143 0.02094 -0.00056 0.01824 0.03419 21 2PY -0.00062 0.00934 0.01790 -0.00037 0.00932 22 2PZ -0.00090 0.01263 0.03917 0.00745 0.00060 23 3S 0.00070 0.00574 0.00751 0.01236 0.00722 24 3PX -0.00061 0.01224 0.00365 0.00805 0.01437 25 3PY -0.00036 0.00249 0.01209 0.00132 0.00369 26 3PZ 0.00035 0.00196 0.01595 0.00065 0.00348 27 4XX -0.00003 0.00050 -0.00076 0.00066 0.00099 28 4YY 0.00001 -0.00046 -0.00034 -0.00027 -0.00033 29 4ZZ 0.00000 0.00001 0.00041 0.00025 -0.00055 30 4XY -0.00008 0.00083 0.00020 -0.00002 0.00121 31 4XZ -0.00009 0.00096 0.00031 0.00104 -0.00005 32 4YZ -0.00007 0.00068 0.00124 -0.00001 0.00005 33 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 -0.00009 -0.00011 -0.00024 -0.00005 35 2PX 0.00000 -0.00001 0.00001 -0.00002 -0.00006 36 2PY 0.00000 -0.00030 -0.00025 -0.00052 -0.00010 37 2PZ 0.00000 -0.00005 -0.00008 -0.00005 0.00000 38 3S -0.00002 -0.00118 0.00136 -0.00557 0.00025 39 3PX -0.00006 0.00040 -0.00041 -0.00006 -0.00025 40 3PY 0.00010 -0.00274 0.00143 -0.00579 -0.00045 41 3PZ -0.00004 -0.00007 0.00025 0.00006 -0.00044 42 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00000 0.00002 0.00001 0.00006 0.00002 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00002 0.00000 0.00006 0.00004 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00001 0.00005 0.00002 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 50 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 51 2PY 0.00000 -0.00007 0.00000 -0.00020 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 53 3S 0.00007 -0.00089 0.00000 -0.00117 0.00000 54 3PX 0.00000 0.00000 -0.00148 0.00000 0.00000 55 3PY 0.00011 -0.00067 0.00000 0.00120 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00002 0.00000 0.00006 0.00000 65 7 C 1S 0.00000 -0.00019 -0.00012 -0.00024 -0.00095 66 2S -0.00020 0.00510 0.00225 0.00424 0.01884 67 2PX -0.00009 0.00176 0.00003 0.00094 0.00647 68 2PY -0.00019 0.00372 0.00070 -0.00061 0.01259 69 2PZ -0.00117 0.02397 0.00788 0.01392 0.04482 70 3S 0.00013 0.00692 0.00563 0.00983 0.01743 71 3PX -0.00008 0.00179 0.00000 0.00068 0.00364 72 3PY -0.00024 0.00226 0.00058 0.00034 0.00761 73 3PZ -0.00127 0.01980 0.00424 0.00823 0.01548 74 4XX 0.00000 -0.00030 0.00003 -0.00007 -0.00039 75 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00029 76 4ZZ -0.00007 0.00165 0.00057 0.00108 0.00023 77 4XY 0.00000 0.00007 0.00004 0.00000 0.00021 78 4XZ -0.00002 0.00039 0.00047 0.00020 0.00058 79 4YZ -0.00005 0.00083 0.00023 0.00005 0.00129 80 8 H 1S 0.00000 -0.00015 -0.00026 0.00000 -0.00029 81 2S 0.00020 -0.00288 -0.00584 -0.00011 -0.00246 82 9 H 1S 0.00000 -0.00019 0.00001 -0.00001 -0.00045 83 2S 0.00018 -0.00332 -0.00013 -0.00012 -0.00666 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00002 0.00000 -0.00008 -0.00005 86 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 87 2PY 0.00000 -0.00011 0.00000 -0.00027 -0.00017 88 2PZ 0.00000 -0.00004 0.00000 -0.00004 -0.00006 89 3S 0.00000 -0.00058 -0.00039 -0.00336 0.00006 90 3PX 0.00000 -0.00008 0.00020 -0.00018 0.00002 91 3PY 0.00009 -0.00203 -0.00020 -0.00450 -0.00131 92 3PZ 0.00000 -0.00047 -0.00017 -0.00023 -0.00028 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00001 0.00000 0.00003 0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00009 0.00011 0.00015 0.00006 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00006 0.00001 0.00010 0.00023 103 13 H 1S 0.00000 -0.00020 -0.00035 0.00000 -0.00037 104 2S 0.00026 -0.00341 -0.00577 0.00001 -0.00550 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00013 0.00023 0.00019 0.00011 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00002 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00003 0.00000 -0.00001 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00009 0.00000 0.00001 147 3PX 0.00000 -0.00011 -0.00099 -0.00002 -0.00003 148 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 149 3PZ 0.00000 -0.00001 -0.00009 0.00000 0.00005 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00008 0.00013 0.00001 0.00005 158 2PX 0.00000 0.00003 0.00204 0.00028 0.00071 159 2PY 0.00000 -0.00002 0.00020 -0.00001 0.00004 160 2PZ 0.00000 0.00007 0.00111 0.00010 0.00022 161 3S 0.00016 -0.00065 0.00235 0.00090 -0.00066 162 3PX 0.00003 -0.00040 0.00813 0.00149 0.00513 163 3PY 0.00000 -0.00033 0.00105 0.00026 0.00060 164 3PZ 0.00004 0.00025 0.00633 0.00056 0.00003 165 4XX 0.00000 0.00003 0.00012 0.00002 0.00006 166 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 167 4ZZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 168 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 169 4XZ 0.00000 0.00002 0.00007 0.00001 0.00001 170 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 171 21 H 1S 0.00000 -0.00002 -0.00005 0.00000 -0.00004 172 2S 0.00003 -0.00065 -0.00108 0.00000 -0.00122 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 -0.00020 -0.00015 -0.00051 0.00013 179 3PX 0.00001 -0.00047 -0.00029 -0.00024 -0.00025 180 3PY -0.00001 0.00003 -0.00009 -0.00035 0.00017 181 3PZ 0.00000 -0.00022 -0.00033 -0.00015 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00003 0.00003 0.00003 6 7 8 9 10 6 3S 0.30070 7 3PX 0.00000 0.12486 8 3PY 0.00000 0.00000 0.05322 9 3PZ 0.00000 0.00000 0.00000 0.09657 10 4XX -0.00711 0.00000 0.00000 0.00000 0.00150 11 4YY 0.00243 0.00000 0.00000 0.00000 -0.00017 12 4ZZ -0.00427 0.00000 0.00000 0.00000 0.00002 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04241 0.00025 0.04297 0.00017 -0.00103 17 2S 0.02340 -0.00063 0.04178 -0.00011 -0.00176 18 3 C 1S -0.00055 -0.00102 -0.00059 -0.00032 -0.00004 19 2S 0.01143 0.01277 0.00674 0.00387 0.00057 20 2PX 0.02146 0.00241 0.00701 0.01528 -0.00099 21 2PY 0.00589 0.00816 -0.00073 0.00376 0.00080 22 2PZ 0.01306 0.02062 0.00273 0.00258 0.00133 23 3S -0.01477 -0.00312 0.00539 0.00231 0.00123 24 3PX 0.01147 0.01821 0.00359 0.01266 -0.00161 25 3PY 0.00031 0.01057 0.00090 -0.00004 0.00080 26 3PZ 0.00068 0.01517 -0.00047 0.01139 0.00174 27 4XX 0.00113 -0.00122 0.00038 0.00142 -0.00002 28 4YY -0.00076 0.00008 -0.00056 -0.00054 -0.00003 29 4ZZ -0.00044 0.00087 -0.00013 -0.00080 0.00002 30 4XY 0.00045 0.00000 0.00002 0.00025 0.00000 31 4XZ 0.00026 -0.00001 0.00009 0.00002 0.00000 32 4YZ 0.00036 0.00030 0.00001 0.00004 -0.00007 33 4 C 1S 0.00004 0.00004 0.00006 0.00003 0.00000 34 2S -0.00122 -0.00090 -0.00155 -0.00048 0.00000 35 2PX -0.00102 -0.00004 -0.00010 -0.00104 -0.00001 36 2PY -0.00147 -0.00124 0.00064 -0.00151 -0.00001 37 2PZ -0.00108 -0.00095 -0.00066 -0.00021 0.00001 38 3S -0.00157 0.00466 -0.00670 -0.00143 -0.00002 39 3PX -0.00090 -0.00292 0.00027 -0.00242 -0.00013 40 3PY -0.00347 0.00394 -0.00164 -0.00328 -0.00004 41 3PZ -0.00043 -0.00051 -0.00011 -0.00241 0.00017 42 4XX 0.00000 0.00010 0.00004 -0.00007 0.00000 43 4YY 0.00009 -0.00006 0.00012 0.00006 0.00000 44 4ZZ 0.00005 -0.00002 0.00000 0.00005 0.00000 45 4XY 0.00014 0.00001 0.00014 0.00012 0.00000 46 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 47 4YZ 0.00009 0.00018 0.00006 0.00002 0.00000 48 5 C 1S 0.00007 0.00000 0.00011 0.00000 0.00000 49 2S -0.00089 0.00000 -0.00067 0.00000 0.00000 50 2PX 0.00000 -0.00148 0.00000 0.00000 0.00000 51 2PY -0.00117 0.00000 0.00120 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 53 3S -0.00468 0.00000 -0.00138 0.00000 0.00001 54 3PX 0.00000 -0.00749 0.00000 0.00000 0.00000 55 3PY -0.00138 0.00000 0.00481 0.00000 -0.00001 56 3PZ 0.00000 0.00000 0.00000 -0.00447 0.00000 57 4XX 0.00001 0.00000 -0.00001 0.00000 0.00000 58 4YY 0.00002 0.00000 -0.00005 0.00000 0.00000 59 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 60 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 63 6 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 64 2S 0.00020 0.00003 -0.00016 0.00001 0.00000 65 7 C 1S -0.00008 -0.00013 -0.00030 -0.00056 0.00000 66 2S 0.00439 0.00143 0.00328 0.01093 -0.00025 67 2PX 0.00232 0.00002 0.00013 0.00151 0.00003 68 2PY 0.00318 0.00032 -0.00170 0.00725 -0.00003 69 2PZ 0.02221 0.00379 0.00269 0.01200 -0.00056 70 3S 0.00013 0.00756 0.00650 -0.00032 -0.00076 71 3PX 0.00179 -0.00074 -0.00003 0.00122 -0.00020 72 3PY 0.00225 0.00009 -0.00189 0.00563 -0.00013 73 3PZ 0.01206 0.00262 0.00065 0.00190 -0.00046 74 4XX -0.00097 -0.00026 0.00001 0.00003 0.00002 75 4YY -0.00038 -0.00014 -0.00034 -0.00005 0.00000 76 4ZZ 0.00238 0.00065 0.00048 -0.00049 -0.00005 77 4XY 0.00004 0.00006 0.00001 0.00003 0.00000 78 4XZ 0.00013 0.00054 0.00001 0.00015 0.00000 79 4YZ 0.00035 0.00005 0.00023 0.00018 -0.00002 80 8 H 1S -0.00230 -0.00206 0.00009 0.00032 0.00003 81 2S -0.01153 -0.01241 -0.00013 0.00541 0.00057 82 9 H 1S -0.00122 -0.00012 0.00015 -0.00578 0.00000 83 2S -0.00381 -0.00091 0.00030 -0.01806 -0.00007 84 10 C 1S 0.00002 0.00001 0.00005 0.00001 0.00000 85 2S -0.00040 -0.00009 -0.00095 -0.00046 0.00000 86 2PX -0.00011 -0.00005 0.00000 0.00006 0.00000 87 2PY -0.00123 -0.00020 -0.00108 -0.00158 0.00000 88 2PZ 0.00017 -0.00019 0.00177 -0.00044 0.00000 89 3S -0.00142 -0.00183 -0.00547 0.00200 -0.00002 90 3PX -0.00033 0.00051 -0.00014 0.00022 0.00000 91 3PY -0.00425 -0.00083 -0.00385 -0.00215 -0.00003 92 3PZ 0.00049 -0.00062 0.00275 -0.00015 -0.00003 93 4XX 0.00001 0.00001 -0.00005 0.00000 0.00000 94 4YY 0.00002 0.00003 0.00004 -0.00010 0.00000 95 4ZZ -0.00002 -0.00004 0.00006 0.00006 0.00000 96 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 97 4XZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 98 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 99 11 H 1S 0.00004 0.00005 -0.00005 0.00002 0.00000 100 2S 0.00041 0.00088 -0.00025 -0.00009 0.00000 101 12 H 1S -0.00001 0.00000 -0.00011 0.00024 0.00000 102 2S 0.00004 0.00006 -0.00014 0.00192 0.00001 103 13 H 1S -0.00410 -0.00228 -0.00011 -0.00102 0.00002 104 2S -0.01508 -0.01064 -0.00027 -0.00394 0.00015 105 14 H 1S 0.00011 0.00012 0.00006 0.00007 0.00000 106 2S 0.00169 0.00167 0.00108 0.00063 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00002 0.00001 0.00001 -0.00001 0.00000 110 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00009 0.00016 0.00004 -0.00002 0.00000 113 3PX 0.00002 -0.00008 -0.00005 -0.00002 0.00000 114 3PY -0.00005 -0.00006 0.00000 0.00000 0.00000 115 3PZ 0.00002 0.00004 0.00002 0.00010 0.00000 116 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00003 -0.00003 -0.00002 0.00000 0.00000 124 17 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 125 2S 0.00037 0.00025 0.00025 -0.00019 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 128 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 129 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S -0.00007 -0.00005 -0.00008 -0.00001 0.00000 132 3PX -0.00007 0.00013 -0.00022 0.00000 0.00000 133 3PY -0.00007 0.00009 -0.00003 0.00000 0.00000 134 3PZ -0.00001 0.00000 -0.00002 0.00002 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 142 2S 0.00004 0.00008 0.00001 -0.00002 0.00000 143 2PX -0.00039 -0.00078 -0.00007 -0.00008 0.00000 144 2PY -0.00002 0.00002 0.00001 0.00000 0.00000 145 2PZ -0.00005 -0.00006 -0.00001 0.00011 0.00000 146 3S 0.00004 0.00079 0.00005 -0.00007 -0.00001 147 3PX -0.00341 -0.00509 -0.00042 -0.00053 0.00003 148 3PY -0.00013 0.00011 0.00010 -0.00002 0.00000 149 3PZ -0.00044 -0.00047 -0.00005 0.00119 0.00000 150 4XX -0.00002 0.00010 0.00000 0.00001 0.00000 151 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 152 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00004 0.00004 -0.00002 -0.00005 0.00000 157 2S 0.00014 -0.00038 0.00039 0.00064 0.00003 158 2PX 0.00061 0.00777 0.00086 0.00476 0.00009 159 2PY 0.00007 0.00087 -0.00007 0.00059 0.00003 160 2PZ 0.00129 0.00549 0.00059 0.00007 0.00004 161 3S 0.00126 0.00244 0.00172 0.00107 0.00037 162 3PX 0.00341 0.01261 0.00220 0.01182 0.00046 163 3PY 0.00015 0.00214 -0.00001 0.00151 0.00013 164 3PZ 0.00207 0.01154 0.00088 -0.00216 0.00026 165 4XX 0.00056 0.00070 0.00021 0.00048 -0.00001 166 4YY -0.00011 -0.00015 -0.00003 -0.00009 0.00000 167 4ZZ -0.00023 -0.00026 -0.00012 -0.00012 0.00000 168 4XY -0.00001 0.00006 0.00004 0.00003 0.00000 169 4XZ 0.00006 0.00018 0.00002 0.00001 0.00000 170 4YZ 0.00000 0.00007 0.00001 0.00000 0.00000 171 21 H 1S -0.00059 -0.00157 0.00000 -0.00084 0.00000 172 2S -0.00383 -0.00490 -0.00003 -0.00396 0.00006 173 22 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 174 2S -0.00008 -0.00017 -0.00005 -0.00007 0.00000 175 2PX 0.00018 -0.00033 0.00062 0.00000 0.00000 176 2PY -0.00011 -0.00054 -0.00002 -0.00031 0.00000 177 2PZ 0.00003 -0.00034 0.00023 0.00000 0.00000 178 3S -0.00008 -0.00065 -0.00001 0.00038 0.00004 179 3PX 0.00010 -0.00162 0.00159 -0.00078 0.00010 180 3PY -0.00080 0.00023 -0.00060 -0.00008 -0.00008 181 3PZ 0.00043 -0.00177 0.00093 -0.00006 0.00007 182 4XX 0.00001 -0.00002 0.00002 -0.00001 0.00000 183 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 184 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 185 4XY 0.00001 0.00007 0.00002 0.00004 0.00000 186 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 187 4YZ 0.00001 0.00005 0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00004 -0.00001 0.00002 0.00000 189 2S 0.00009 0.00051 -0.00013 0.00041 0.00000 11 12 13 14 15 11 4YY 0.00186 12 4ZZ -0.00024 0.00145 13 4XY 0.00000 0.00000 0.00042 14 4XZ 0.00000 0.00000 0.00000 0.00069 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 16 2 H 1S 0.00754 -0.00119 0.00009 0.00001 0.00008 17 2S 0.00684 -0.00308 0.00002 0.00000 0.00001 18 3 C 1S 0.00002 0.00000 -0.00008 -0.00011 -0.00006 19 2S -0.00045 -0.00019 0.00082 0.00116 0.00065 20 2PX -0.00024 0.00034 0.00030 0.00034 0.00116 21 2PY -0.00025 0.00013 -0.00003 0.00095 -0.00001 22 2PZ -0.00019 -0.00071 0.00116 0.00003 0.00009 23 3S -0.00158 0.00062 0.00021 0.00039 0.00020 24 3PX -0.00022 0.00152 0.00001 -0.00002 0.00018 25 3PY -0.00043 -0.00031 0.00000 0.00016 -0.00002 26 3PZ -0.00022 -0.00113 0.00013 0.00002 0.00003 27 4XX -0.00004 0.00005 -0.00003 -0.00001 0.00000 28 4YY 0.00004 -0.00005 0.00000 -0.00005 0.00000 29 4ZZ -0.00006 0.00002 -0.00005 0.00001 -0.00002 30 4XY 0.00000 -0.00010 0.00001 -0.00001 0.00000 31 4XZ -0.00010 0.00001 0.00000 0.00003 0.00000 32 4YZ 0.00000 -0.00002 0.00001 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00003 0.00000 0.00001 0.00000 0.00001 35 2PX 0.00001 0.00001 0.00000 0.00000 0.00001 36 2PY 0.00014 -0.00001 0.00006 -0.00001 0.00004 37 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 38 3S 0.00046 -0.00017 0.00008 -0.00002 0.00005 39 3PX 0.00005 0.00010 0.00000 -0.00001 0.00005 40 3PY 0.00070 -0.00027 0.00010 -0.00001 0.00006 41 3PZ -0.00004 -0.00007 0.00004 0.00001 0.00000 42 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00002 0.00001 0.00000 0.00000 0.00000 54 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 55 3PY -0.00005 0.00001 0.00000 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00001 -0.00008 0.00000 -0.00002 -0.00004 66 2S -0.00028 0.00173 0.00008 0.00027 0.00071 67 2PX -0.00004 0.00057 0.00002 0.00055 0.00018 68 2PY -0.00005 0.00113 0.00000 0.00016 0.00007 69 2PZ -0.00047 -0.00015 0.00023 0.00036 0.00127 70 3S -0.00147 0.00324 0.00007 0.00015 0.00038 71 3PX -0.00007 0.00038 0.00002 0.00045 0.00004 72 3PY -0.00036 0.00081 0.00000 0.00003 0.00015 73 3PZ -0.00095 0.00011 0.00007 0.00003 0.00018 74 4XX -0.00001 0.00000 0.00000 0.00000 -0.00003 75 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 76 4ZZ -0.00006 0.00007 0.00000 -0.00001 -0.00002 77 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 78 4XZ -0.00001 -0.00007 0.00001 -0.00005 0.00001 79 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 81 2S -0.00014 -0.00023 -0.00001 0.00030 -0.00002 82 9 H 1S 0.00000 0.00014 0.00000 0.00002 0.00000 83 2S -0.00012 0.00070 0.00000 0.00008 -0.00003 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 0.00000 0.00000 0.00000 0.00001 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00005 -0.00001 0.00000 0.00000 0.00005 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00026 -0.00011 0.00001 0.00000 0.00006 90 3PX 0.00001 0.00000 0.00000 -0.00001 0.00000 91 3PY 0.00058 -0.00029 0.00001 -0.00001 0.00017 92 3PZ 0.00000 0.00001 0.00000 0.00000 0.00001 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00001 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 103 13 H 1S -0.00001 0.00006 0.00000 0.00005 0.00000 104 2S -0.00035 0.00070 -0.00002 0.00009 -0.00002 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00002 0.00000 158 2PX -0.00001 0.00000 0.00003 0.00009 0.00001 159 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 160 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 161 3S -0.00017 -0.00001 0.00003 0.00009 0.00000 162 3PX -0.00022 0.00002 0.00005 0.00022 0.00004 163 3PY 0.00000 -0.00004 0.00000 0.00006 0.00000 164 3PZ -0.00007 -0.00001 0.00005 0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00002 0.00003 0.00000 0.00002 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00002 -0.00002 0.00000 0.00001 0.00000 179 3PX -0.00002 -0.00004 0.00002 0.00001 0.00000 180 3PY 0.00003 0.00001 0.00000 -0.00001 0.00000 181 3PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21714 17 2S 0.11577 0.16496 18 3 C 1S 0.00000 0.00019 2.05271 19 2S -0.00019 -0.00267 -0.01361 0.32495 20 2PX -0.00019 -0.00256 0.00000 0.00000 0.36897 21 2PY -0.00047 -0.00650 0.00000 0.00000 0.00000 22 2PZ -0.00007 -0.00039 0.00000 0.00000 0.00000 23 3S -0.00450 -0.01535 -0.02961 0.20117 0.00000 24 3PX -0.00158 -0.00582 0.00000 0.00000 0.10336 25 3PY -0.00036 -0.00203 0.00000 0.00000 0.00000 26 3PZ -0.00043 -0.00017 0.00000 0.00000 0.00000 27 4XX -0.00001 -0.00026 -0.00113 -0.00672 0.00000 28 4YY 0.00009 0.00097 -0.00134 -0.00218 0.00000 29 4ZZ -0.00001 -0.00025 -0.00127 -0.00380 0.00000 30 4XY 0.00004 0.00009 0.00000 0.00000 0.00000 31 4XZ -0.00001 -0.00008 0.00000 0.00000 0.00000 32 4YZ 0.00002 0.00008 0.00000 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 0.00000 -0.00047 0.00000 34 2S 0.00000 0.00013 -0.00047 0.00970 0.00000 35 2PX 0.00000 0.00003 0.00000 0.00000 0.01116 36 2PY 0.00000 0.00051 -0.00258 0.04008 0.00000 37 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 38 3S 0.00015 0.00219 -0.00027 0.01147 0.00000 39 3PX 0.00000 0.00018 0.00000 0.00000 0.01911 40 3PY 0.00033 0.00392 -0.00172 0.02368 0.00000 41 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 0.00000 -0.00042 0.00000 43 4YY 0.00000 -0.00001 -0.00026 0.00361 0.00000 44 4ZZ 0.00000 -0.00001 0.00000 -0.00047 0.00000 45 4XY 0.00000 -0.00001 0.00000 0.00000 0.00201 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00002 0.00000 -0.00009 -0.00001 50 2PX 0.00000 0.00000 0.00000 -0.00011 0.00001 51 2PY 0.00000 0.00006 0.00000 -0.00024 -0.00002 52 2PZ 0.00000 0.00000 0.00000 -0.00005 -0.00006 53 3S 0.00000 0.00020 0.00004 -0.00122 -0.00102 54 3PX 0.00000 0.00003 0.00004 -0.00089 -0.00004 55 3PY -0.00003 -0.00016 0.00006 -0.00155 -0.00010 56 3PZ 0.00000 0.00001 0.00003 -0.00048 -0.00104 57 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 58 4YY 0.00000 0.00000 0.00000 0.00003 0.00001 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00013 0.00003 65 7 C 1S 0.00000 0.00016 0.00000 0.00000 0.00000 66 2S -0.00013 -0.00247 0.00000 -0.00004 -0.00005 67 2PX -0.00001 -0.00020 0.00000 -0.00007 0.00000 68 2PY -0.00028 -0.00446 0.00000 0.00000 0.00000 69 2PZ -0.00025 -0.00431 0.00000 -0.00017 -0.00033 70 3S -0.00400 -0.01623 0.00004 -0.00076 0.00005 71 3PX -0.00014 -0.00051 0.00004 -0.00064 0.00002 72 3PY -0.00097 -0.00528 0.00000 0.00004 0.00002 73 3PZ -0.00282 -0.00972 0.00012 -0.00216 -0.00313 74 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 75 4YY 0.00004 0.00065 0.00000 0.00000 0.00000 76 4ZZ -0.00001 -0.00038 0.00000 0.00000 0.00004 77 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 78 4XZ 0.00000 -0.00001 0.00000 0.00001 -0.00001 79 4YZ 0.00004 0.00010 0.00000 0.00000 0.00000 80 8 H 1S -0.00001 -0.00027 0.00000 0.00000 0.00000 81 2S -0.00039 -0.00001 0.00000 0.00015 -0.00001 82 9 H 1S 0.00000 -0.00015 0.00000 0.00000 0.00000 83 2S -0.00017 -0.00034 0.00000 -0.00006 0.00013 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00006 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00029 0.00000 0.00000 -0.00002 88 2PZ 0.00000 0.00004 0.00000 -0.00001 0.00001 89 3S 0.00007 0.00130 0.00002 -0.00039 -0.00025 90 3PX 0.00000 0.00003 0.00000 -0.00005 0.00000 91 3PY 0.00023 0.00301 0.00001 -0.00022 -0.00053 92 3PZ 0.00000 0.00018 0.00002 -0.00032 0.00017 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00015 0.00000 0.00000 0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00011 0.00000 0.00001 -0.00002 103 13 H 1S -0.00001 -0.00105 -0.00198 0.03084 0.02435 104 2S -0.00104 -0.00589 -0.00120 0.01191 0.01601 105 14 H 1S 0.00000 0.00000 0.00000 -0.00017 -0.00007 106 2S 0.00000 -0.00014 0.00019 -0.00265 -0.00091 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 113 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00001 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00002 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00026 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00011 0.00000 0.00000 0.00001 148 3PY 0.00000 0.00012 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00009 0.00000 0.00000 -0.00002 158 2PX -0.00001 -0.00061 0.00000 -0.00002 -0.00008 159 2PY -0.00001 -0.00045 0.00000 0.00000 0.00000 160 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 161 3S -0.00055 -0.00323 0.00001 -0.00022 -0.00141 162 3PX -0.00060 -0.00284 0.00004 -0.00065 -0.00046 163 3PY 0.00020 0.00072 0.00000 0.00000 -0.00001 164 3PZ -0.00018 -0.00110 0.00000 -0.00006 -0.00019 165 4XX 0.00000 -0.00002 0.00000 0.00000 0.00001 166 4YY 0.00000 0.00005 0.00000 0.00000 0.00000 167 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 -0.00011 0.00000 0.00000 -0.00001 172 2S -0.00011 -0.00016 0.00000 -0.00003 -0.00048 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00001 0.00000 0.00000 -0.00003 176 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00001 0.00040 0.00000 -0.00005 -0.00055 179 3PX -0.00001 0.00008 0.00000 -0.00017 -0.00188 180 3PY 0.00003 0.00046 0.00000 -0.00002 0.00051 181 3PZ 0.00000 0.00008 0.00000 0.00000 -0.00014 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00003 0.00000 0.00000 0.00011 21 22 23 24 25 21 2PY 0.41334 22 2PZ 0.00000 0.39024 23 3S 0.00000 0.00000 0.25014 24 3PX 0.00000 0.00000 0.00000 0.12002 25 3PY 0.07887 0.00000 0.00000 0.00000 0.06237 26 3PZ 0.00000 0.09569 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00354 0.00000 0.00000 28 4YY 0.00000 0.00000 -0.00196 0.00000 0.00000 29 4ZZ 0.00000 0.00000 -0.00155 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 C 1S -0.00258 0.00000 -0.00027 0.00000 -0.00172 34 2S 0.04008 0.00000 0.01148 0.00000 0.02369 35 2PX 0.00000 0.00000 0.00000 0.01911 0.00000 36 2PY 0.09681 0.00000 0.03098 0.00000 0.01764 37 2PZ 0.00000 0.00839 0.00000 0.00000 0.00000 38 3S 0.03098 0.00000 -0.00963 0.00000 0.00845 39 3PX 0.00000 0.00000 0.00000 0.02603 0.00000 40 3PY 0.01764 0.00000 0.00844 0.00000 0.00146 41 3PZ 0.00000 0.01656 0.00000 0.00000 0.00000 42 4XX -0.00106 0.00000 -0.00148 0.00000 -0.00163 43 4YY 0.00223 0.00000 0.00401 0.00000 0.00113 44 4ZZ -0.00112 0.00000 -0.00135 0.00000 -0.00110 45 4XY 0.00000 0.00000 0.00000 0.00097 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00210 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 -0.00002 -0.00006 0.00010 49 2S -0.00030 -0.00005 -0.00118 0.00040 -0.00274 50 2PX -0.00025 -0.00008 0.00136 -0.00041 0.00143 51 2PY -0.00053 -0.00005 -0.00557 -0.00006 -0.00580 52 2PZ -0.00010 0.00000 0.00025 -0.00025 -0.00045 53 3S -0.00148 -0.00108 -0.00157 -0.00090 -0.00347 54 3PX -0.00124 -0.00095 0.00466 -0.00293 0.00394 55 3PY 0.00064 -0.00066 -0.00670 0.00027 -0.00164 56 3PZ -0.00151 -0.00021 -0.00143 -0.00241 -0.00328 57 4XX -0.00001 0.00001 -0.00002 -0.00013 -0.00004 58 4YY 0.00014 0.00000 0.00046 0.00005 0.00070 59 4ZZ -0.00001 0.00000 -0.00017 0.00010 -0.00027 60 4XY 0.00006 0.00001 0.00008 0.00000 0.00010 61 4XZ -0.00001 0.00000 -0.00002 -0.00001 -0.00001 62 4YZ 0.00004 0.00000 0.00005 0.00005 0.00006 63 6 H 1S 0.00000 0.00000 0.00015 0.00000 0.00033 64 2S 0.00051 0.00001 0.00219 0.00018 0.00392 65 7 C 1S 0.00000 0.00000 0.00002 0.00001 0.00000 66 2S 0.00000 -0.00015 -0.00042 0.00002 -0.00003 67 2PX 0.00000 -0.00022 -0.00083 0.00015 -0.00008 68 2PY 0.00000 0.00000 -0.00002 -0.00002 0.00019 69 2PZ 0.00000 -0.00022 -0.00011 -0.00079 -0.00014 70 3S 0.00002 -0.00379 0.00248 0.00384 -0.00018 71 3PX -0.00002 -0.00115 -0.00096 0.00004 -0.00013 72 3PY 0.00013 0.00009 0.00009 -0.00002 0.00105 73 3PZ 0.00004 -0.00217 0.00151 -0.00198 -0.00016 74 4XX 0.00000 0.00002 0.00006 -0.00008 0.00001 75 4YY 0.00000 0.00000 -0.00007 -0.00007 0.00000 76 4ZZ 0.00000 -0.00001 0.00005 0.00033 -0.00001 77 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 78 4XZ 0.00000 0.00008 0.00006 -0.00006 0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 80 8 H 1S 0.00000 0.00000 0.00005 -0.00005 0.00005 81 2S 0.00002 0.00041 0.00079 -0.00100 0.00047 82 9 H 1S 0.00000 -0.00001 -0.00011 0.00013 -0.00002 83 2S 0.00000 -0.00054 -0.00081 0.00059 -0.00011 84 10 C 1S 0.00000 0.00000 0.00001 0.00000 0.00001 85 2S 0.00000 -0.00001 -0.00036 0.00006 -0.00018 86 2PX 0.00000 -0.00001 -0.00014 0.00004 -0.00033 87 2PY 0.00001 0.00000 -0.00023 -0.00038 0.00008 88 2PZ -0.00002 -0.00002 -0.00137 -0.00006 -0.00076 89 3S -0.00036 -0.00016 -0.00468 -0.00148 -0.00260 90 3PX -0.00003 -0.00005 -0.00064 0.00000 -0.00082 91 3PY 0.00010 0.00006 -0.00149 -0.00158 0.00001 92 3PZ -0.00075 -0.00016 -0.00522 -0.00027 -0.00249 93 4XX 0.00000 0.00000 0.00004 0.00001 0.00003 94 4YY 0.00000 0.00000 0.00001 0.00001 0.00003 95 4ZZ 0.00000 0.00000 -0.00005 -0.00002 -0.00009 96 4XY 0.00000 0.00000 -0.00001 0.00000 0.00001 97 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 98 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 99 11 H 1S 0.00000 0.00000 0.00001 0.00001 0.00002 100 2S 0.00001 -0.00001 0.00036 0.00036 0.00040 101 12 H 1S 0.00000 0.00000 0.00004 0.00000 -0.00002 102 2S -0.00001 0.00010 0.00052 -0.00015 -0.00030 103 13 H 1S 0.02409 0.04945 0.04347 0.00827 0.01002 104 2S 0.01558 0.03423 0.03825 0.00516 0.00741 105 14 H 1S -0.00057 -0.00007 -0.00417 0.00012 -0.00334 106 2S -0.00839 -0.00153 -0.01699 0.00059 -0.01421 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 -0.00004 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00001 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 -0.00001 -0.00005 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00002 0.00006 0.00001 132 3PX 0.00000 0.00000 0.00004 0.00032 0.00005 133 3PY 0.00000 0.00000 0.00001 0.00002 0.00000 134 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00024 0.00001 147 3PX 0.00000 0.00000 0.00008 0.00030 0.00004 148 3PY 0.00000 0.00000 -0.00002 -0.00003 0.00001 149 3PZ 0.00000 0.00000 -0.00003 -0.00005 0.00000 150 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00001 0.00006 0.00000 157 2S 0.00000 0.00000 -0.00029 -0.00144 0.00000 158 2PX 0.00000 0.00000 0.00029 -0.00170 0.00000 159 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00003 160 2PZ 0.00000 0.00000 -0.00001 -0.00008 0.00000 161 3S 0.00000 -0.00006 -0.00022 -0.00788 0.00001 162 3PX 0.00000 0.00001 0.00034 -0.00258 0.00001 163 3PY -0.00001 0.00000 0.00000 -0.00002 -0.00005 164 3PZ 0.00000 -0.00011 0.00006 -0.00044 0.00000 165 4XX 0.00000 0.00000 -0.00004 0.00027 0.00000 166 4YY 0.00000 0.00000 0.00001 -0.00003 0.00000 167 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 169 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 -0.00007 -0.00081 0.00003 172 2S 0.00002 -0.00005 -0.00017 -0.00194 0.00021 173 22 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 174 2S 0.00000 0.00000 0.00003 -0.00038 -0.00004 175 2PX 0.00000 0.00000 -0.00037 -0.00239 -0.00037 176 2PY 0.00000 0.00000 0.00000 0.00019 -0.00001 177 2PZ 0.00000 0.00000 -0.00002 -0.00018 -0.00002 178 3S -0.00007 -0.00003 -0.00077 -0.00413 -0.00081 179 3PX -0.00021 -0.00012 -0.00191 -0.00957 -0.00165 180 3PY 0.00001 0.00004 -0.00001 0.00283 0.00000 181 3PZ -0.00002 0.00020 -0.00021 -0.00096 -0.00014 182 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 183 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 184 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00000 185 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 186 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00002 0.00006 0.00002 189 2S 0.00000 0.00003 0.00017 0.00120 0.00023 26 27 28 29 30 26 3PZ 0.09331 27 4XX 0.00000 0.00092 28 4YY 0.00000 -0.00008 0.00114 29 4ZZ 0.00000 0.00007 -0.00006 0.00089 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00095 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 -0.00026 0.00000 0.00000 34 2S 0.00000 -0.00042 0.00362 -0.00047 0.00000 35 2PX 0.00000 0.00000 0.00000 0.00000 0.00201 36 2PY 0.00000 -0.00106 0.00223 -0.00112 0.00000 37 2PZ 0.01655 0.00000 0.00000 0.00000 0.00000 38 3S 0.00000 -0.00148 0.00401 -0.00135 0.00000 39 3PX 0.00000 0.00000 0.00000 0.00000 0.00097 40 3PY 0.00000 -0.00163 0.00113 -0.00110 0.00000 41 3PZ 0.02467 0.00000 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00001 -0.00004 0.00001 0.00000 43 4YY 0.00000 -0.00004 -0.00008 -0.00004 0.00000 44 4ZZ 0.00000 0.00001 -0.00004 0.00002 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 -0.00012 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00084 0.00000 0.00000 0.00000 0.00000 48 5 C 1S -0.00004 0.00000 0.00000 0.00000 0.00000 49 2S -0.00007 0.00000 0.00002 0.00000 0.00002 50 2PX 0.00025 0.00000 0.00001 0.00000 0.00000 51 2PY 0.00006 0.00000 0.00006 0.00000 0.00006 52 2PZ -0.00044 0.00000 0.00002 0.00000 0.00004 53 3S -0.00043 0.00000 0.00009 0.00005 0.00014 54 3PX -0.00051 0.00010 -0.00006 -0.00002 0.00001 55 3PY -0.00011 0.00004 0.00012 0.00000 0.00014 56 3PZ -0.00242 -0.00007 0.00006 0.00005 0.00012 57 4XX 0.00017 0.00000 0.00000 0.00000 0.00000 58 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 59 4ZZ -0.00007 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00004 0.00000 -0.00001 -0.00001 -0.00001 65 7 C 1S 0.00012 0.00000 0.00000 0.00000 0.00000 66 2S -0.00177 0.00000 0.00000 0.00001 0.00000 67 2PX -0.00219 0.00000 0.00000 0.00002 0.00000 68 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00070 0.00001 0.00000 0.00006 0.00000 70 3S -0.00951 0.00010 -0.00012 0.00019 0.00000 71 3PX -0.00300 0.00000 -0.00003 0.00015 0.00000 72 3PY 0.00013 0.00000 0.00000 -0.00001 -0.00003 73 3PZ 0.00127 0.00004 -0.00015 0.00050 -0.00001 74 4XX 0.00026 0.00000 0.00000 0.00000 0.00000 75 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 76 4ZZ -0.00022 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00029 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00015 0.00000 0.00000 0.00000 0.00000 81 2S 0.00247 -0.00001 0.00000 -0.00001 0.00000 82 9 H 1S -0.00097 0.00000 0.00000 0.00000 0.00000 83 2S -0.00406 0.00002 0.00000 -0.00004 0.00000 84 10 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 85 2S -0.00042 0.00000 0.00000 0.00000 0.00000 86 2PX -0.00003 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00010 0.00000 0.00000 0.00000 0.00000 88 2PZ -0.00117 0.00000 0.00000 0.00000 0.00000 89 3S -0.00055 -0.00002 0.00003 0.00003 0.00000 90 3PX 0.00000 -0.00001 0.00000 0.00001 0.00000 91 3PY 0.00079 -0.00003 0.00004 -0.00002 0.00000 92 3PZ -0.00211 0.00001 -0.00002 0.00003 -0.00003 93 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 94 4YY -0.00005 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 96 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 97 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00010 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00010 0.00000 0.00000 0.00000 0.00000 102 2S 0.00142 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.02191 -0.00039 -0.00082 0.00160 0.00114 104 2S 0.02134 0.00025 -0.00134 0.00254 0.00027 105 14 H 1S 0.00019 0.00000 0.00002 0.00000 0.00003 106 2S -0.00034 0.00011 -0.00017 0.00014 0.00012 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00001 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 134 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00003 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00004 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00016 0.00001 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 161 3S -0.00039 0.00005 -0.00002 0.00000 0.00000 162 3PX -0.00020 0.00034 -0.00007 -0.00009 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 164 3PZ 0.00051 0.00003 0.00000 0.00000 0.00000 165 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00026 0.00000 0.00000 0.00000 0.00000 172 2S -0.00063 -0.00004 0.00000 0.00002 -0.00001 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00003 0.00000 0.00000 0.00000 0.00000 175 2PX -0.00012 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00015 0.00000 0.00000 0.00000 0.00000 178 3S -0.00023 0.00000 0.00000 0.00000 -0.00001 179 3PX -0.00061 0.00000 -0.00001 0.00000 0.00001 180 3PY 0.00017 0.00000 0.00001 0.00000 0.00000 181 3PZ 0.00122 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00028 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4XZ 0.00067 32 4YZ 0.00000 0.00117 33 4 C 1S 0.00000 0.00000 2.05271 34 2S 0.00000 0.00000 -0.01361 0.32496 35 2PX 0.00000 0.00000 0.00000 0.00000 0.36895 36 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00210 0.00000 0.00000 0.00000 38 3S 0.00000 0.00000 -0.02960 0.20116 0.00000 39 3PX 0.00000 0.00000 0.00000 0.00000 0.10335 40 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 3PZ 0.00000 0.00084 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00113 -0.00672 0.00000 43 4YY 0.00000 0.00000 -0.00134 -0.00219 0.00000 44 4ZZ 0.00000 0.00000 -0.00127 -0.00380 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 -0.00022 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 -0.00058 -0.00143 49 2S 0.00000 0.00001 -0.00054 0.01134 0.02092 50 2PX 0.00000 0.00005 -0.00132 0.02020 -0.00058 51 2PY 0.00000 0.00002 -0.00067 0.00938 0.01827 52 2PZ 0.00000 0.00000 -0.00092 0.01358 0.03415 53 3S 0.00000 0.00009 -0.00055 0.01143 0.02144 54 3PX 0.00000 0.00018 -0.00102 0.01276 0.00243 55 3PY 0.00001 0.00006 -0.00059 0.00676 0.00702 56 3PZ 0.00000 0.00002 -0.00032 0.00386 0.01527 57 4XX 0.00000 0.00000 -0.00004 0.00057 -0.00099 58 4YY 0.00000 0.00000 0.00002 -0.00045 -0.00023 59 4ZZ 0.00000 0.00000 0.00000 -0.00019 0.00033 60 4XY 0.00000 0.00000 -0.00008 0.00083 0.00030 61 4XZ 0.00000 0.00000 -0.00011 0.00116 0.00033 62 4YZ 0.00000 0.00000 -0.00006 0.00065 0.00116 63 6 H 1S 0.00000 0.00000 0.00000 -0.00019 -0.00019 64 2S 0.00000 0.00000 0.00019 -0.00267 -0.00255 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 69 2PZ 0.00005 0.00000 0.00000 -0.00001 0.00001 70 3S 0.00008 -0.00001 0.00002 -0.00039 -0.00025 71 3PX 0.00001 0.00000 0.00000 -0.00005 0.00000 72 3PY 0.00000 -0.00001 0.00001 -0.00022 -0.00053 73 3PZ 0.00018 0.00000 0.00002 -0.00032 0.00017 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00001 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 -0.00001 0.00000 0.00001 -0.00002 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 -0.00004 -0.00005 86 2PX 0.00000 0.00000 0.00000 -0.00007 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 -0.00017 -0.00033 89 3S -0.00001 -0.00004 0.00004 -0.00076 0.00005 90 3PX 0.00000 -0.00001 0.00004 -0.00064 0.00002 91 3PY -0.00002 0.00001 0.00000 0.00004 0.00002 92 3PZ 0.00000 -0.00001 0.00012 -0.00216 -0.00313 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00004 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00001 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00015 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 -0.00006 0.00013 103 13 H 1S 0.00172 0.00226 0.00000 -0.00017 -0.00007 104 2S 0.00030 0.00052 0.00019 -0.00265 -0.00091 105 14 H 1S 0.00000 0.00005 -0.00198 0.03084 0.02437 106 2S 0.00000 0.00026 -0.00120 0.01190 0.01602 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 -0.00005 -0.00055 162 3PX 0.00000 0.00000 0.00000 -0.00017 -0.00188 163 3PY 0.00000 0.00000 0.00000 -0.00002 0.00051 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00011 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 175 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00008 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00001 -0.00022 -0.00141 179 3PX 0.00000 0.00000 0.00004 -0.00065 -0.00046 180 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 181 3PZ 0.00000 0.00000 0.00000 -0.00006 -0.00019 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 189 2S 0.00000 0.00000 0.00000 -0.00003 -0.00048 36 37 38 39 40 36 2PY 0.41336 37 2PZ 0.00000 0.39022 38 3S 0.00000 0.00000 0.25007 39 3PX 0.00000 0.00000 0.00000 0.11998 40 3PY 0.07886 0.00000 0.00000 0.00000 0.06236 41 3PZ 0.00000 0.09566 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00354 0.00000 0.00000 43 4YY 0.00000 0.00000 -0.00196 0.00000 0.00000 44 4ZZ 0.00000 0.00000 -0.00155 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S -0.00062 -0.00090 0.00070 -0.00061 -0.00036 49 2S 0.00937 0.01263 0.00575 0.01223 0.00250 50 2PX 0.01793 0.03912 0.00749 0.00367 0.01211 51 2PY -0.00036 0.00747 0.01239 0.00806 0.00131 52 2PZ 0.00934 0.00059 0.00721 0.01435 0.00369 53 3S 0.00591 0.01306 -0.01473 0.01146 0.00031 54 3PX 0.00817 0.02059 -0.00313 0.01824 0.01058 55 3PY -0.00074 0.00274 0.00541 0.00360 0.00090 56 3PZ 0.00377 0.00259 0.00232 0.01265 -0.00004 57 4XX 0.00080 0.00133 0.00123 -0.00161 0.00080 58 4YY -0.00025 -0.00019 -0.00158 -0.00022 -0.00043 59 4ZZ 0.00013 -0.00071 0.00062 0.00152 -0.00031 60 4XY -0.00003 0.00116 0.00021 0.00001 0.00000 61 4XZ 0.00096 0.00003 0.00039 -0.00002 0.00016 62 4YZ -0.00001 0.00009 0.00020 0.00018 -0.00002 63 6 H 1S -0.00048 -0.00007 -0.00450 -0.00158 -0.00036 64 2S -0.00651 -0.00039 -0.01535 -0.00581 -0.00203 65 7 C 1S 0.00000 0.00000 0.00001 0.00000 0.00001 66 2S 0.00000 -0.00001 -0.00036 0.00006 -0.00018 67 2PX 0.00000 -0.00001 -0.00014 0.00004 -0.00033 68 2PY 0.00001 0.00000 -0.00023 -0.00038 0.00008 69 2PZ -0.00002 -0.00002 -0.00137 -0.00006 -0.00076 70 3S -0.00036 -0.00017 -0.00468 -0.00148 -0.00259 71 3PX -0.00003 -0.00005 -0.00064 0.00000 -0.00082 72 3PY 0.00010 0.00006 -0.00149 -0.00158 0.00001 73 3PZ -0.00075 -0.00016 -0.00523 -0.00028 -0.00249 74 4XX 0.00000 0.00000 0.00004 0.00001 0.00003 75 4YY 0.00000 0.00000 0.00001 0.00001 0.00003 76 4ZZ 0.00000 0.00000 -0.00005 -0.00002 -0.00009 77 4XY 0.00000 0.00000 -0.00001 0.00000 0.00001 78 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 79 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 80 8 H 1S 0.00000 0.00000 0.00001 0.00001 0.00002 81 2S 0.00001 -0.00001 0.00036 0.00036 0.00040 82 9 H 1S 0.00000 0.00000 0.00004 0.00000 -0.00002 83 2S -0.00001 0.00010 0.00052 -0.00015 -0.00030 84 10 C 1S 0.00000 0.00000 0.00002 0.00001 0.00000 85 2S 0.00000 -0.00015 -0.00042 0.00002 -0.00004 86 2PX 0.00000 -0.00022 -0.00082 0.00015 -0.00008 87 2PY 0.00000 0.00000 -0.00002 -0.00002 0.00019 88 2PZ 0.00000 -0.00022 -0.00011 -0.00079 -0.00014 89 3S 0.00002 -0.00378 0.00248 0.00384 -0.00019 90 3PX -0.00002 -0.00115 -0.00096 0.00004 -0.00014 91 3PY 0.00013 0.00009 0.00010 -0.00003 0.00105 92 3PZ 0.00004 -0.00217 0.00150 -0.00198 -0.00016 93 4XX 0.00000 0.00002 0.00006 -0.00008 0.00001 94 4YY 0.00000 0.00000 -0.00007 -0.00007 0.00000 95 4ZZ 0.00000 -0.00001 0.00005 0.00033 -0.00001 96 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 97 4XZ 0.00000 0.00008 0.00006 -0.00006 0.00001 98 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 99 11 H 1S 0.00000 0.00000 0.00005 -0.00005 0.00005 100 2S 0.00002 0.00041 0.00079 -0.00100 0.00047 101 12 H 1S 0.00000 -0.00001 -0.00011 0.00013 -0.00002 102 2S 0.00000 -0.00054 -0.00081 0.00059 -0.00011 103 13 H 1S -0.00057 -0.00007 -0.00417 0.00012 -0.00334 104 2S -0.00840 -0.00152 -0.01699 0.00059 -0.01421 105 14 H 1S 0.02403 0.04950 0.04347 0.00828 0.01000 106 2S 0.01554 0.03426 0.03824 0.00517 0.00739 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 -0.00004 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00001 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 -0.00001 -0.00005 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00024 0.00001 132 3PX 0.00000 0.00000 0.00008 0.00030 0.00004 133 3PY 0.00000 0.00000 -0.00002 -0.00003 0.00001 134 3PZ 0.00000 0.00000 -0.00003 -0.00005 0.00000 135 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00002 0.00006 0.00001 147 3PX 0.00000 0.00000 0.00004 0.00032 0.00005 148 3PY 0.00000 0.00000 0.00001 0.00002 0.00000 149 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 157 2S 0.00000 0.00000 0.00003 -0.00038 -0.00004 158 2PX 0.00000 0.00000 -0.00037 -0.00238 -0.00037 159 2PY 0.00000 0.00000 0.00000 0.00019 -0.00001 160 2PZ 0.00000 0.00000 -0.00002 -0.00018 -0.00002 161 3S -0.00007 -0.00003 -0.00076 -0.00413 -0.00081 162 3PX -0.00021 -0.00012 -0.00190 -0.00956 -0.00165 163 3PY 0.00001 0.00004 -0.00002 0.00282 0.00000 164 3PZ -0.00002 0.00020 -0.00020 -0.00096 -0.00014 165 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 166 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 167 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00000 168 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 169 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00002 0.00006 0.00002 172 2S 0.00000 0.00003 0.00017 0.00120 0.00023 173 22 C 1S 0.00000 0.00000 0.00001 0.00006 0.00000 174 2S 0.00000 0.00000 -0.00029 -0.00143 0.00000 175 2PX 0.00000 0.00000 0.00030 -0.00169 0.00000 176 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00003 177 2PZ 0.00000 0.00000 -0.00001 -0.00008 0.00000 178 3S 0.00000 -0.00006 -0.00022 -0.00785 0.00001 179 3PX 0.00000 0.00001 0.00035 -0.00257 0.00001 180 3PY -0.00001 0.00000 0.00000 -0.00002 -0.00005 181 3PZ 0.00000 -0.00011 0.00006 -0.00044 0.00000 182 4XX 0.00000 0.00000 -0.00004 0.00027 0.00000 183 4YY 0.00000 0.00000 0.00001 -0.00003 0.00000 184 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 186 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 -0.00008 -0.00081 0.00003 189 2S 0.00002 -0.00005 -0.00017 -0.00194 0.00021 41 42 43 44 45 41 3PZ 0.09327 42 4XX 0.00000 0.00092 43 4YY 0.00000 -0.00008 0.00114 44 4ZZ 0.00000 0.00007 -0.00006 0.00089 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00095 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S 0.00034 -0.00003 0.00001 0.00000 -0.00008 49 2S 0.00196 0.00050 -0.00046 0.00001 0.00083 50 2PX 0.01593 -0.00076 -0.00033 0.00041 0.00020 51 2PY 0.00065 0.00066 -0.00027 0.00025 -0.00002 52 2PZ 0.00349 0.00099 -0.00033 -0.00055 0.00121 53 3S 0.00070 0.00113 -0.00076 -0.00044 0.00045 54 3PX 0.01515 -0.00122 0.00008 0.00087 0.00000 55 3PY -0.00047 0.00038 -0.00056 -0.00013 0.00002 56 3PZ 0.01140 0.00142 -0.00054 -0.00080 0.00025 57 4XX 0.00174 -0.00002 -0.00003 0.00002 0.00000 58 4YY -0.00022 -0.00004 0.00004 -0.00006 0.00000 59 4ZZ -0.00113 0.00005 -0.00005 0.00002 -0.00010 60 4XY 0.00013 -0.00003 0.00000 -0.00005 0.00001 61 4XZ 0.00002 -0.00001 -0.00005 0.00001 -0.00001 62 4YZ 0.00003 0.00000 0.00000 -0.00002 0.00000 63 6 H 1S -0.00043 -0.00001 0.00009 -0.00001 0.00004 64 2S -0.00017 -0.00025 0.00097 -0.00025 0.00009 65 7 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 66 2S -0.00042 0.00000 0.00000 0.00000 0.00000 67 2PX -0.00003 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00010 0.00000 0.00000 0.00000 0.00000 69 2PZ -0.00117 0.00000 0.00000 0.00000 0.00000 70 3S -0.00056 -0.00002 0.00003 0.00003 0.00000 71 3PX 0.00000 -0.00001 0.00000 0.00001 0.00000 72 3PY 0.00079 -0.00003 0.00004 -0.00002 0.00000 73 3PZ -0.00211 0.00001 -0.00002 0.00003 -0.00003 74 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 75 4YY -0.00005 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 77 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 78 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00009 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00010 0.00000 0.00000 0.00000 0.00000 83 2S 0.00142 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00012 0.00000 0.00000 0.00000 0.00000 85 2S -0.00177 0.00000 0.00000 0.00001 0.00000 86 2PX -0.00219 0.00000 0.00000 0.00002 0.00000 87 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00070 0.00001 0.00000 0.00006 0.00000 89 3S -0.00950 0.00010 -0.00012 0.00019 0.00000 90 3PX -0.00300 0.00000 -0.00003 0.00015 0.00000 91 3PY 0.00014 0.00000 0.00000 -0.00001 -0.00003 92 3PZ 0.00127 0.00004 -0.00015 0.00050 -0.00001 93 4XX 0.00026 0.00000 0.00000 0.00000 0.00000 94 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 95 4ZZ -0.00022 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00029 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00015 0.00000 0.00000 0.00000 0.00000 100 2S 0.00247 -0.00001 0.00000 -0.00001 0.00000 101 12 H 1S -0.00096 0.00000 0.00000 0.00000 0.00000 102 2S -0.00405 0.00002 0.00000 -0.00004 0.00000 103 13 H 1S 0.00019 0.00000 0.00002 0.00000 0.00003 104 2S -0.00033 0.00011 -0.00017 0.00014 0.00012 105 14 H 1S 0.02192 -0.00039 -0.00082 0.00160 0.00114 106 2S 0.02135 0.00026 -0.00135 0.00254 0.00027 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00001 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S -0.00003 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 149 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00003 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00012 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00015 0.00000 0.00000 0.00000 0.00000 161 3S -0.00023 0.00000 0.00000 0.00000 -0.00001 162 3PX -0.00061 0.00000 -0.00001 0.00000 0.00001 163 3PY 0.00017 0.00000 0.00001 0.00000 0.00000 164 3PZ 0.00122 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00028 0.00000 0.00000 0.00000 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00004 0.00000 0.00000 0.00000 0.00000 175 2PX -0.00016 0.00001 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 178 3S -0.00039 0.00005 -0.00002 0.00000 0.00000 179 3PX -0.00020 0.00034 -0.00007 -0.00009 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 181 3PZ 0.00051 0.00003 0.00000 0.00000 0.00000 182 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00026 0.00000 0.00000 0.00000 0.00000 189 2S -0.00063 -0.00004 0.00000 0.00002 -0.00001 46 47 48 49 50 46 4XZ 0.00067 47 4YZ 0.00000 0.00117 48 5 C 1S -0.00009 -0.00007 2.05498 49 2S 0.00096 0.00068 -0.01344 0.32633 50 2PX 0.00031 0.00124 0.00000 0.00000 0.35438 51 2PY 0.00105 -0.00001 0.00000 0.00000 0.00000 52 2PZ -0.00005 0.00005 0.00000 0.00000 0.00000 53 3S 0.00026 0.00036 -0.03645 0.23611 0.00000 54 3PX -0.00001 0.00030 0.00000 0.00000 0.11190 55 3PY 0.00009 0.00001 0.00000 0.00000 0.00000 56 3PZ 0.00002 0.00004 0.00000 0.00000 0.00000 57 4XX 0.00000 -0.00007 -0.00090 -0.00921 0.00000 58 4YY -0.00010 0.00000 -0.00145 0.00112 0.00000 59 4ZZ 0.00001 -0.00002 -0.00111 -0.00519 0.00000 60 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 61 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00002 -0.00196 0.03098 0.00105 64 2S -0.00008 0.00008 -0.00121 0.01238 0.00024 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 -0.00011 0.00000 69 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 70 3S -0.00001 -0.00004 0.00000 -0.00058 -0.00039 71 3PX 0.00000 -0.00001 0.00000 -0.00008 0.00020 72 3PY -0.00002 0.00001 0.00009 -0.00203 -0.00020 73 3PZ 0.00000 -0.00001 0.00000 -0.00047 -0.00018 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00009 0.00011 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00006 0.00001 84 10 C 1S 0.00000 0.00000 0.00000 -0.00019 -0.00012 85 2S 0.00001 0.00000 -0.00020 0.00510 0.00225 86 2PX 0.00001 0.00000 -0.00009 0.00177 0.00002 87 2PY 0.00000 0.00000 -0.00019 0.00371 0.00070 88 2PZ 0.00005 0.00000 -0.00117 0.02398 0.00790 89 3S 0.00008 -0.00001 0.00013 0.00692 0.00564 90 3PX 0.00001 0.00000 -0.00008 0.00179 0.00000 91 3PY 0.00000 -0.00001 -0.00024 0.00225 0.00058 92 3PZ 0.00018 0.00000 -0.00127 0.01981 0.00425 93 4XX 0.00000 0.00000 0.00000 -0.00030 0.00003 94 4YY 0.00000 0.00000 0.00000 -0.00018 -0.00003 95 4ZZ 0.00000 0.00000 -0.00007 0.00166 0.00057 96 4XY 0.00000 0.00000 0.00000 0.00007 0.00004 97 4XZ 0.00000 0.00000 -0.00002 0.00039 0.00047 98 4YZ 0.00000 0.00000 -0.00005 0.00082 0.00023 99 11 H 1S 0.00000 0.00000 0.00000 -0.00015 -0.00026 100 2S 0.00000 0.00000 0.00020 -0.00287 -0.00585 101 12 H 1S 0.00000 0.00000 0.00000 -0.00019 0.00001 102 2S -0.00001 -0.00001 0.00018 -0.00332 -0.00013 103 13 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 104 2S 0.00000 0.00026 0.00000 0.00013 0.00023 105 14 H 1S 0.00172 0.00226 0.00000 -0.00020 -0.00035 106 2S 0.00030 0.00052 0.00026 -0.00342 -0.00577 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00002 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00003 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 -0.00009 132 3PX 0.00000 0.00000 0.00000 -0.00011 -0.00099 133 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 134 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00009 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 -0.00020 -0.00015 162 3PX 0.00000 0.00000 0.00001 -0.00046 -0.00029 163 3PY 0.00000 0.00000 -0.00001 0.00003 -0.00009 164 3PZ 0.00000 0.00000 0.00000 -0.00022 -0.00033 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00002 0.00003 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 -0.00008 0.00013 175 2PX 0.00000 0.00000 0.00000 0.00003 0.00204 176 2PY 0.00000 0.00000 0.00000 -0.00002 0.00020 177 2PZ 0.00000 0.00000 0.00000 0.00007 0.00111 178 3S 0.00000 0.00000 0.00016 -0.00064 0.00234 179 3PX 0.00000 0.00000 0.00003 -0.00039 0.00812 180 3PY 0.00000 0.00000 0.00000 -0.00033 0.00105 181 3PZ 0.00000 0.00000 0.00004 0.00025 0.00632 182 4XX 0.00000 0.00000 0.00000 0.00003 0.00012 183 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 184 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 185 4XY 0.00000 0.00000 0.00000 0.00001 0.00002 186 4XZ 0.00000 0.00000 0.00000 0.00002 0.00007 187 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00005 189 2S 0.00000 0.00000 0.00003 -0.00065 -0.00108 51 52 53 54 55 51 2PY 0.41151 52 2PZ 0.00000 0.38401 53 3S 0.00000 0.00000 0.30056 54 3PX 0.00000 0.00000 0.00000 0.12490 55 3PY 0.07408 0.00000 0.00000 0.00000 0.05321 56 3PZ 0.00000 0.09696 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 -0.00711 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00243 0.00000 0.00000 59 4ZZ 0.00000 0.00000 -0.00427 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.09692 0.00070 0.04240 0.00025 0.04296 64 2S 0.06456 0.00049 0.02341 -0.00063 0.04178 65 7 C 1S 0.00000 0.00000 0.00002 0.00001 0.00005 66 2S -0.00008 -0.00005 -0.00040 -0.00009 -0.00095 67 2PX -0.00001 0.00000 -0.00011 -0.00005 0.00000 68 2PY -0.00027 -0.00017 -0.00123 -0.00020 -0.00108 69 2PZ -0.00004 -0.00006 0.00017 -0.00019 0.00178 70 3S -0.00336 0.00006 -0.00142 -0.00184 -0.00547 71 3PX -0.00018 0.00002 -0.00034 0.00051 -0.00015 72 3PY -0.00450 -0.00131 -0.00425 -0.00083 -0.00385 73 3PZ -0.00024 -0.00028 0.00049 -0.00062 0.00275 74 4XX 0.00000 0.00000 0.00001 0.00001 -0.00005 75 4YY 0.00001 0.00000 0.00002 0.00003 0.00004 76 4ZZ -0.00001 0.00000 -0.00002 -0.00004 0.00006 77 4XY 0.00000 0.00000 0.00001 0.00002 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 79 4YZ 0.00003 0.00002 0.00005 0.00002 0.00002 80 8 H 1S 0.00000 0.00000 0.00004 0.00005 -0.00005 81 2S 0.00015 0.00006 0.00041 0.00088 -0.00025 82 9 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00011 83 2S 0.00010 0.00023 0.00004 0.00006 -0.00014 84 10 C 1S -0.00024 -0.00095 -0.00008 -0.00013 -0.00030 85 2S 0.00423 0.01885 0.00439 0.00144 0.00327 86 2PX 0.00094 0.00649 0.00232 0.00002 0.00013 87 2PY -0.00061 0.01256 0.00317 0.00032 -0.00170 88 2PZ 0.01388 0.04486 0.02221 0.00379 0.00267 89 3S 0.00981 0.01744 0.00013 0.00758 0.00649 90 3PX 0.00068 0.00365 0.00180 -0.00074 -0.00003 91 3PY 0.00035 0.00759 0.00224 0.00009 -0.00189 92 3PZ 0.00821 0.01550 0.01207 0.00263 0.00064 93 4XX -0.00007 -0.00038 -0.00096 -0.00026 0.00001 94 4YY -0.00006 -0.00029 -0.00038 -0.00014 -0.00034 95 4ZZ 0.00108 0.00023 0.00238 0.00065 0.00048 96 4XY 0.00000 0.00021 0.00004 0.00005 0.00001 97 4XZ 0.00020 0.00058 0.00013 0.00053 0.00001 98 4YZ 0.00005 0.00129 0.00035 0.00005 0.00023 99 11 H 1S 0.00000 -0.00029 -0.00230 -0.00206 0.00009 100 2S -0.00011 -0.00246 -0.01153 -0.01243 -0.00013 101 12 H 1S -0.00001 -0.00045 -0.00122 -0.00012 0.00015 102 2S -0.00012 -0.00666 -0.00380 -0.00091 0.00030 103 13 H 1S 0.00000 0.00000 0.00011 0.00012 0.00006 104 2S 0.00019 0.00011 0.00169 0.00167 0.00108 105 14 H 1S 0.00000 -0.00037 -0.00410 -0.00228 -0.00011 106 2S 0.00001 -0.00550 -0.01509 -0.01064 -0.00027 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00001 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00002 0.00001 0.00001 110 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00009 0.00016 0.00004 113 3PX 0.00000 0.00000 0.00002 -0.00008 -0.00005 114 3PY 0.00000 0.00000 -0.00005 -0.00006 0.00000 115 3PZ 0.00000 0.00000 0.00002 0.00004 0.00002 116 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00003 -0.00003 -0.00002 124 17 H 1S 0.00000 0.00000 0.00001 0.00001 0.00001 125 2S 0.00000 -0.00001 0.00037 0.00025 0.00025 126 18 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 127 2S 0.00000 0.00000 0.00004 0.00008 0.00001 128 2PX 0.00000 0.00000 -0.00039 -0.00078 -0.00007 129 2PY 0.00000 0.00000 -0.00002 0.00002 0.00001 130 2PZ 0.00000 0.00000 -0.00005 -0.00006 -0.00001 131 3S 0.00000 0.00001 0.00003 0.00079 0.00005 132 3PX -0.00002 -0.00003 -0.00340 -0.00509 -0.00042 133 3PY 0.00000 0.00000 -0.00013 0.00011 0.00010 134 3PZ 0.00000 0.00005 -0.00044 -0.00047 -0.00005 135 4XX 0.00000 0.00000 -0.00002 0.00010 0.00000 136 4YY 0.00000 0.00000 0.00002 -0.00003 0.00000 137 4ZZ 0.00000 0.00000 0.00000 -0.00005 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00001 -0.00001 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 143 2PX 0.00000 0.00000 0.00000 0.00001 -0.00001 144 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00007 -0.00005 -0.00008 147 3PX 0.00000 0.00000 -0.00007 0.00013 -0.00022 148 3PY 0.00000 0.00000 -0.00007 0.00009 -0.00003 149 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 157 2S 0.00000 0.00000 -0.00008 -0.00017 -0.00005 158 2PX 0.00000 0.00000 0.00018 -0.00033 0.00062 159 2PY -0.00001 0.00000 -0.00011 -0.00054 -0.00002 160 2PZ 0.00000 0.00000 0.00003 -0.00033 0.00023 161 3S -0.00051 0.00013 -0.00008 -0.00064 -0.00001 162 3PX -0.00024 -0.00025 0.00010 -0.00161 0.00159 163 3PY -0.00035 0.00017 -0.00080 0.00022 -0.00060 164 3PZ -0.00015 0.00000 0.00042 -0.00177 0.00093 165 4XX 0.00000 0.00000 0.00001 -0.00002 0.00002 166 4YY 0.00000 0.00000 0.00001 0.00000 0.00001 167 4ZZ 0.00000 0.00000 -0.00001 0.00001 -0.00002 168 4XY 0.00000 0.00000 0.00001 0.00007 0.00002 169 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00001 170 4YZ 0.00000 0.00000 0.00001 0.00005 0.00001 171 21 H 1S 0.00000 0.00000 0.00000 0.00004 -0.00001 172 2S 0.00003 0.00003 0.00009 0.00051 -0.00013 173 22 C 1S 0.00000 0.00000 0.00004 0.00004 -0.00002 174 2S 0.00001 0.00005 0.00014 -0.00038 0.00039 175 2PX 0.00028 0.00071 0.00061 0.00777 0.00085 176 2PY -0.00001 0.00004 0.00007 0.00087 -0.00007 177 2PZ 0.00010 0.00022 0.00128 0.00549 0.00059 178 3S 0.00090 -0.00066 0.00126 0.00244 0.00172 179 3PX 0.00149 0.00512 0.00340 0.01263 0.00220 180 3PY 0.00026 0.00060 0.00015 0.00214 -0.00001 181 3PZ 0.00056 0.00003 0.00206 0.01155 0.00088 182 4XX 0.00002 0.00006 0.00056 0.00070 0.00021 183 4YY 0.00000 0.00000 -0.00011 -0.00015 -0.00003 184 4ZZ 0.00000 -0.00001 -0.00023 -0.00026 -0.00012 185 4XY 0.00000 0.00001 -0.00001 0.00006 0.00004 186 4XZ 0.00001 0.00001 0.00006 0.00018 0.00002 187 4YZ 0.00000 0.00000 0.00000 0.00007 0.00001 188 23 H 1S 0.00000 -0.00004 -0.00059 -0.00157 0.00000 189 2S 0.00000 -0.00122 -0.00382 -0.00490 -0.00003 56 57 58 59 60 56 3PZ 0.09658 57 4XX 0.00000 0.00149 58 4YY 0.00000 -0.00017 0.00186 59 4ZZ 0.00000 0.00002 -0.00024 0.00145 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00042 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00018 -0.00103 0.00754 -0.00119 0.00009 64 2S -0.00010 -0.00176 0.00684 -0.00308 0.00002 65 7 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 66 2S -0.00046 0.00000 0.00001 0.00000 0.00000 67 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 68 2PY -0.00158 0.00000 0.00005 -0.00001 0.00000 69 2PZ -0.00044 0.00000 0.00000 0.00000 0.00000 70 3S 0.00200 -0.00002 0.00026 -0.00011 0.00001 71 3PX 0.00022 0.00000 0.00001 0.00000 0.00000 72 3PY -0.00215 -0.00003 0.00058 -0.00029 0.00001 73 3PZ -0.00015 -0.00003 0.00000 0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY -0.00010 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00006 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 78 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00007 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 81 2S -0.00009 0.00000 -0.00001 0.00001 0.00000 82 9 H 1S 0.00024 0.00000 0.00000 0.00000 0.00000 83 2S 0.00192 0.00001 -0.00002 0.00000 0.00000 84 10 C 1S -0.00056 0.00000 0.00001 -0.00008 0.00000 85 2S 0.01094 -0.00025 -0.00028 0.00173 0.00008 86 2PX 0.00151 0.00003 -0.00004 0.00057 0.00002 87 2PY 0.00723 -0.00003 -0.00005 0.00112 0.00000 88 2PZ 0.01201 -0.00056 -0.00047 -0.00015 0.00023 89 3S -0.00033 -0.00076 -0.00148 0.00324 0.00007 90 3PX 0.00122 -0.00020 -0.00007 0.00038 0.00002 91 3PY 0.00561 -0.00013 -0.00035 0.00081 0.00000 92 3PZ 0.00191 -0.00046 -0.00095 0.00011 0.00007 93 4XX 0.00003 0.00002 -0.00001 0.00000 0.00000 94 4YY -0.00005 0.00000 0.00002 -0.00008 0.00000 95 4ZZ -0.00049 -0.00005 -0.00006 0.00007 0.00000 96 4XY 0.00003 0.00000 0.00000 0.00001 0.00000 97 4XZ 0.00015 0.00000 -0.00001 -0.00007 0.00001 98 4YZ 0.00018 -0.00002 0.00000 -0.00007 0.00000 99 11 H 1S 0.00033 0.00003 0.00000 0.00001 0.00000 100 2S 0.00542 0.00057 -0.00014 -0.00023 -0.00001 101 12 H 1S -0.00578 0.00000 0.00000 0.00014 0.00000 102 2S -0.01806 -0.00007 -0.00012 0.00070 0.00000 103 13 H 1S 0.00007 0.00000 0.00000 0.00000 0.00000 104 2S 0.00063 0.00000 -0.00002 0.00000 0.00000 105 14 H 1S -0.00102 0.00002 -0.00001 0.00006 0.00000 106 2S -0.00393 0.00015 -0.00035 0.00070 -0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00002 0.00000 0.00000 0.00000 0.00000 113 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00019 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00002 0.00000 0.00000 0.00000 0.00000 128 2PX -0.00008 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00011 0.00000 0.00000 0.00000 0.00000 131 3S -0.00007 -0.00001 0.00000 0.00000 0.00000 132 3PX -0.00053 0.00003 0.00000 0.00000 0.00000 133 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00119 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00007 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY -0.00031 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00038 0.00004 0.00002 -0.00002 0.00000 162 3PX -0.00078 0.00010 -0.00002 -0.00004 0.00002 163 3PY -0.00008 -0.00008 0.00003 0.00001 0.00000 164 3PZ -0.00006 0.00007 -0.00001 -0.00002 0.00000 165 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 172 2S 0.00041 0.00000 0.00000 0.00000 0.00000 173 22 C 1S -0.00005 0.00000 0.00000 0.00000 0.00000 174 2S 0.00064 0.00003 0.00000 0.00000 0.00000 175 2PX 0.00475 0.00009 -0.00001 0.00000 0.00003 176 2PY 0.00059 0.00003 0.00000 0.00000 0.00000 177 2PZ 0.00007 0.00004 0.00000 0.00000 0.00001 178 3S 0.00106 0.00037 -0.00017 -0.00001 0.00003 179 3PX 0.01181 0.00046 -0.00022 0.00002 0.00005 180 3PY 0.00151 0.00013 0.00000 -0.00004 0.00000 181 3PZ -0.00216 0.00026 -0.00007 -0.00001 0.00005 182 4XX 0.00048 -0.00001 0.00000 0.00000 0.00000 183 4YY -0.00009 0.00000 0.00000 0.00000 0.00000 184 4ZZ -0.00012 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00084 0.00000 0.00000 0.00000 0.00000 189 2S -0.00395 0.00006 -0.00002 0.00003 0.00000 61 62 63 64 65 61 4XZ 0.00069 62 4YZ 0.00000 0.00065 63 6 H 1S 0.00001 0.00008 0.21713 64 2S 0.00000 0.00001 0.11577 0.16496 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05092 66 2S 0.00000 0.00001 0.00000 0.00006 -0.01170 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00005 0.00000 0.00029 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00004 0.00000 70 3S 0.00000 0.00006 0.00007 0.00130 -0.03425 71 3PX -0.00001 0.00000 0.00000 0.00003 0.00000 72 3PY -0.00001 0.00017 0.00023 0.00301 0.00000 73 3PZ 0.00000 0.00001 0.00000 0.00018 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00141 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00123 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00129 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00170 81 2S 0.00000 0.00000 0.00000 -0.00015 -0.00043 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00166 83 2S 0.00000 -0.00001 0.00000 -0.00011 -0.00064 84 10 C 1S -0.00002 -0.00004 0.00000 0.00016 0.00000 85 2S 0.00027 0.00071 -0.00013 -0.00247 -0.00013 86 2PX 0.00055 0.00018 -0.00001 -0.00020 0.00000 87 2PY 0.00016 0.00007 -0.00028 -0.00446 -0.00105 88 2PZ 0.00037 0.00127 -0.00025 -0.00432 0.00000 89 3S 0.00015 0.00037 -0.00400 -0.01622 0.00028 90 3PX 0.00045 0.00004 -0.00014 -0.00051 0.00000 91 3PY 0.00003 0.00015 -0.00097 -0.00527 -0.00147 92 3PZ 0.00003 0.00018 -0.00282 -0.00973 0.00000 93 4XX 0.00000 -0.00003 0.00000 -0.00003 0.00000 94 4YY -0.00001 0.00000 0.00004 0.00065 -0.00011 95 4ZZ -0.00001 -0.00002 -0.00001 -0.00038 0.00000 96 4XY 0.00002 0.00000 0.00000 0.00001 0.00000 97 4XZ -0.00005 0.00001 0.00000 -0.00001 0.00000 98 4YZ 0.00000 0.00000 0.00004 0.00010 0.00000 99 11 H 1S 0.00008 0.00000 -0.00001 -0.00027 0.00000 100 2S 0.00030 -0.00002 -0.00039 -0.00001 0.00009 101 12 H 1S 0.00002 0.00000 0.00000 -0.00015 0.00000 102 2S 0.00008 -0.00003 -0.00017 -0.00034 0.00013 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00014 0.00000 105 14 H 1S 0.00005 0.00000 -0.00001 -0.00105 0.00000 106 2S 0.00009 -0.00002 -0.00104 -0.00589 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 114 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00001 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00002 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00026 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00011 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00012 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 135 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00001 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00004 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 0.00000 0.00001 0.00040 0.00001 162 3PX 0.00001 0.00000 -0.00001 0.00008 0.00002 163 3PY -0.00001 0.00000 0.00003 0.00045 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00007 0.00004 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00003 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 174 2S 0.00002 0.00000 0.00000 -0.00009 0.00000 175 2PX 0.00009 0.00001 -0.00001 -0.00061 0.00000 176 2PY 0.00002 0.00000 -0.00001 -0.00045 0.00000 177 2PZ 0.00001 0.00000 0.00000 -0.00017 0.00000 178 3S 0.00009 0.00000 -0.00055 -0.00322 0.00000 179 3PX 0.00022 0.00004 -0.00060 -0.00284 0.00001 180 3PY 0.00006 0.00000 0.00020 0.00072 0.00000 181 3PZ 0.00001 0.00000 -0.00018 -0.00110 0.00001 182 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00005 0.00000 184 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 -0.00011 0.00000 189 2S 0.00002 0.00000 -0.00011 -0.00016 0.00000 66 67 68 69 70 66 2S 0.30682 67 2PX 0.00000 0.41188 68 2PY 0.00000 0.00000 0.38124 69 2PZ 0.00000 0.00000 0.00000 0.38896 70 3S 0.22724 0.00000 0.00000 0.00000 0.30209 71 3PX 0.00000 0.10594 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.09887 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.10249 0.00000 74 4XX 0.00014 0.00000 0.00000 0.00000 -0.00022 75 4YY -0.00365 0.00000 0.00000 0.00000 -0.00324 76 4ZZ -0.00249 0.00000 0.00000 0.00000 -0.00010 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.02785 0.07932 0.01253 0.00676 0.03034 81 2S 0.00951 0.05032 0.00743 0.00405 -0.00477 82 9 H 1S 0.02734 0.04270 0.00965 0.04453 0.03402 83 2S 0.00994 0.02853 0.00580 0.02891 0.01332 84 10 C 1S -0.00013 0.00000 -0.00105 0.00000 0.00028 85 2S 0.00349 0.00000 0.02291 0.00000 0.00260 86 2PX 0.00000 -0.00005 0.00000 0.00000 0.00000 87 2PY 0.02291 0.00000 0.07729 0.00000 0.02762 88 2PZ 0.00000 0.00000 0.00000 0.00042 0.00000 89 3S 0.00260 0.00000 0.02762 0.00000 -0.01566 90 3PX 0.00000 -0.00093 0.00000 0.00000 0.00000 91 3PY 0.02052 0.00000 0.03407 0.00000 0.01958 92 3PZ 0.00000 0.00000 0.00000 -0.00123 0.00000 93 4XX -0.00023 0.00000 -0.00056 0.00000 -0.00079 94 4YY 0.00250 0.00000 0.00251 0.00000 0.00369 95 4ZZ -0.00022 0.00000 -0.00064 0.00000 -0.00124 96 4XY 0.00000 0.00114 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00104 0.00000 99 11 H 1S -0.00011 -0.00012 -0.00032 0.00000 -0.00122 100 2S -0.00166 -0.00196 -0.00464 -0.00003 -0.00090 101 12 H 1S -0.00013 -0.00008 -0.00033 -0.00008 -0.00222 102 2S -0.00208 -0.00121 -0.00487 -0.00081 -0.00793 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 104 2S 0.00008 0.00009 0.00001 0.00033 0.00142 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 109 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 111 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 112 3S -0.00002 -0.00006 0.00000 0.00000 -0.00008 113 3PX 0.00002 0.00014 0.00002 0.00001 0.00016 114 3PY 0.00000 0.00003 0.00000 0.00000 0.00001 115 3PZ -0.00001 -0.00013 0.00001 0.00000 -0.00013 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00002 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00008 125 2S -0.00002 0.00018 -0.00001 0.00000 -0.00056 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 131 3S 0.00000 0.00000 0.00000 0.00000 0.00006 132 3PX 0.00001 0.00000 0.00000 0.00001 0.00035 133 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 143 2PX 0.00000 0.00000 0.00000 0.00000 -0.00006 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 145 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 146 3S -0.00001 -0.00010 0.00000 -0.00004 -0.00078 147 3PX -0.00005 -0.00014 -0.00001 -0.00005 -0.00049 148 3PY 0.00000 0.00000 0.00000 -0.00001 0.00015 149 3PZ -0.00002 -0.00010 -0.00001 0.00002 -0.00046 150 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00001 0.00000 -0.00001 -0.00015 158 2PX -0.00001 -0.00001 0.00000 -0.00003 -0.00017 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00002 -0.00002 0.00000 -0.00004 -0.00002 161 3S -0.00003 -0.00003 -0.00001 0.00044 0.00071 162 3PX -0.00065 -0.00038 0.00000 -0.00139 -0.00064 163 3PY -0.00002 -0.00001 -0.00002 -0.00005 -0.00007 164 3PZ -0.00040 -0.00034 0.00000 -0.00007 0.00099 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00004 166 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 172 2S 0.00002 0.00001 0.00000 0.00004 -0.00002 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 -0.00007 175 2PX 0.00000 0.00000 0.00000 0.00000 -0.00023 176 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 177 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00031 178 3S -0.00017 0.00000 -0.00002 -0.00038 -0.00190 179 3PX -0.00011 0.00007 -0.00012 -0.00016 -0.00155 180 3PY -0.00002 -0.00009 0.00002 -0.00014 -0.00028 181 3PZ -0.00033 0.00003 -0.00001 -0.00046 -0.00263 182 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00014 71 72 73 74 75 71 3PX 0.08584 72 3PY 0.00000 0.08588 73 3PZ 0.00000 0.00000 0.09074 74 4XX 0.00000 0.00000 0.00000 0.00113 75 4YY 0.00000 0.00000 0.00000 -0.00011 0.00121 76 4ZZ 0.00000 0.00000 0.00000 -0.00006 -0.00011 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.05113 0.00786 0.00551 0.00438 -0.00079 81 2S 0.04889 0.00645 0.00409 0.00431 -0.00102 82 9 H 1S 0.02649 0.00709 0.02915 0.00062 -0.00087 83 2S 0.02785 0.00655 0.02842 0.00050 -0.00155 84 10 C 1S 0.00000 -0.00147 0.00000 0.00000 -0.00011 85 2S 0.00000 0.02052 0.00000 -0.00023 0.00250 86 2PX -0.00093 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.03407 0.00000 -0.00056 0.00251 88 2PZ 0.00000 0.00000 -0.00123 0.00000 0.00000 89 3S 0.00000 0.01958 0.00000 -0.00079 0.00369 90 3PX -0.00257 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.01442 0.00000 -0.00111 0.00189 92 3PZ 0.00000 0.00000 -0.00415 0.00000 0.00000 93 4XX 0.00000 -0.00111 0.00000 0.00000 -0.00001 94 4YY 0.00000 0.00189 0.00000 -0.00001 -0.00002 95 4ZZ 0.00000 -0.00167 0.00000 0.00000 -0.00001 96 4XY 0.00074 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00072 0.00000 0.00000 99 11 H 1S -0.00112 -0.00278 -0.00020 0.00000 0.00002 100 2S -0.00407 -0.00869 -0.00031 -0.00005 -0.00015 101 12 H 1S -0.00056 -0.00203 -0.00076 0.00000 0.00003 102 2S -0.00243 -0.00760 -0.00160 0.00013 -0.00003 103 13 H 1S 0.00002 0.00001 0.00020 0.00000 0.00000 104 2S 0.00047 0.00015 0.00283 -0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00005 -0.00001 -0.00008 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00004 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00005 0.00000 -0.00001 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ -0.00006 0.00001 0.00000 0.00000 0.00000 112 3S -0.00026 0.00001 -0.00001 0.00000 0.00000 113 3PX 0.00044 0.00013 0.00005 0.00000 0.00000 114 3PY -0.00001 -0.00001 0.00002 0.00000 0.00000 115 3PZ -0.00058 0.00006 -0.00007 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00001 0.00002 0.00000 0.00000 124 17 H 1S -0.00006 0.00000 0.00000 0.00000 0.00000 125 2S 0.00109 -0.00010 0.00006 0.00001 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX -0.00001 -0.00002 0.00000 0.00000 0.00000 129 2PY -0.00002 0.00000 0.00001 0.00000 0.00000 130 2PZ 0.00002 -0.00001 0.00000 0.00000 0.00000 131 3S -0.00005 -0.00001 0.00012 0.00000 0.00000 132 3PX -0.00009 -0.00017 0.00008 0.00000 0.00000 133 3PY -0.00024 -0.00002 0.00010 0.00000 0.00000 134 3PZ 0.00012 -0.00007 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00007 -0.00001 0.00001 0.00000 0.00000 143 2PX -0.00019 -0.00004 0.00028 0.00000 0.00000 144 2PY 0.00004 -0.00002 -0.00002 0.00000 0.00000 145 2PZ -0.00031 -0.00004 0.00019 0.00000 0.00000 146 3S -0.00100 -0.00007 -0.00014 0.00000 0.00000 147 3PX -0.00116 -0.00027 0.00167 0.00001 0.00000 148 3PY 0.00019 -0.00015 -0.00013 0.00000 0.00000 149 3PZ -0.00169 -0.00024 0.00090 0.00000 0.00000 150 4XX -0.00001 -0.00001 0.00002 0.00000 0.00000 151 4YY 0.00002 0.00000 -0.00001 0.00000 0.00000 152 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00002 0.00000 0.00001 0.00000 0.00000 155 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00002 0.00000 0.00002 0.00000 0.00000 157 2S -0.00016 0.00000 -0.00035 0.00000 0.00000 158 2PX -0.00018 0.00001 -0.00008 0.00000 0.00000 159 2PY -0.00001 0.00003 0.00000 0.00000 0.00000 160 2PZ 0.00018 0.00002 -0.00037 0.00000 0.00000 161 3S -0.00008 0.00000 0.00096 0.00000 -0.00002 162 3PX -0.00045 0.00004 -0.00201 -0.00002 -0.00004 163 3PY -0.00004 -0.00002 -0.00009 0.00000 0.00000 164 3PZ -0.00007 0.00005 0.00026 -0.00006 -0.00006 165 4XX 0.00004 0.00000 -0.00011 0.00000 0.00000 166 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 167 4ZZ -0.00003 0.00000 0.00015 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 170 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 171 21 H 1S -0.00002 0.00000 0.00002 0.00000 0.00000 172 2S -0.00010 0.00003 0.00049 0.00000 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00001 0.00001 -0.00004 0.00000 0.00000 175 2PX 0.00009 -0.00007 -0.00029 0.00000 0.00000 176 2PY -0.00002 0.00001 0.00000 0.00000 0.00000 177 2PZ 0.00010 -0.00016 -0.00029 0.00000 0.00000 178 3S 0.00017 -0.00011 -0.00171 0.00001 0.00000 179 3PX 0.00026 -0.00060 -0.00095 0.00001 -0.00001 180 3PY -0.00044 0.00001 -0.00014 0.00000 0.00001 181 3PZ 0.00062 -0.00038 -0.00169 0.00002 -0.00001 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00002 0.00008 0.00006 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00105 77 4XY 0.00000 0.00096 78 4XZ 0.00000 0.00000 0.00130 79 4YZ 0.00000 0.00000 0.00000 0.00091 80 8 H 1S -0.00093 0.00195 0.00105 0.00021 0.21593 81 2S -0.00230 0.00042 0.00029 0.00003 0.11187 82 9 H 1S 0.00098 0.00087 0.00338 0.00098 -0.00052 83 2S 0.00172 0.00021 0.00078 0.00021 -0.00817 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00022 0.00000 0.00000 0.00000 -0.00011 86 2PX 0.00000 0.00114 0.00000 0.00000 -0.00012 87 2PY -0.00064 0.00000 0.00000 0.00000 -0.00032 88 2PZ 0.00000 0.00000 0.00000 0.00104 0.00000 89 3S -0.00123 0.00000 0.00000 0.00000 -0.00122 90 3PX 0.00000 0.00074 0.00000 0.00000 -0.00112 91 3PY -0.00167 0.00000 0.00000 0.00000 -0.00277 92 3PZ 0.00000 0.00000 0.00000 0.00072 -0.00020 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY -0.00001 0.00000 0.00000 0.00000 0.00002 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 -0.00016 0.00000 0.00000 0.00005 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00000 99 11 H 1S 0.00000 0.00005 0.00000 0.00000 -0.00003 100 2S 0.00020 0.00028 -0.00001 0.00002 -0.00165 101 12 H 1S 0.00000 0.00003 0.00000 0.00003 0.00000 102 2S 0.00003 0.00017 -0.00003 0.00015 0.00039 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 -0.00011 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00017 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00009 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00001 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00030 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 -0.00014 147 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ -0.00001 0.00000 0.00000 0.00000 -0.00002 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00001 0.00000 0.00001 0.00000 -0.00001 161 3S 0.00004 0.00000 0.00002 0.00000 -0.00007 162 3PX 0.00017 0.00000 0.00009 0.00000 -0.00022 163 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00006 164 3PZ 0.00016 0.00000 0.00014 0.00000 -0.00067 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00001 0.00000 0.00000 0.00000 0.00001 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00001 0.00001 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 180 3PY -0.00001 0.00000 0.00000 0.00000 -0.00004 181 3PZ 0.00000 0.00000 0.00001 0.00001 0.00001 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.16627 82 9 H 1S -0.00841 0.21529 83 2S -0.02546 0.11394 0.15894 84 10 C 1S 0.00009 0.00000 0.00013 2.05092 85 2S -0.00166 -0.00013 -0.00208 -0.01170 0.30682 86 2PX -0.00196 -0.00008 -0.00121 0.00000 0.00000 87 2PY -0.00463 -0.00033 -0.00487 0.00000 0.00000 88 2PZ -0.00003 -0.00008 -0.00081 0.00000 0.00000 89 3S -0.00090 -0.00222 -0.00793 -0.03425 0.22723 90 3PX -0.00407 -0.00056 -0.00243 0.00000 0.00000 91 3PY -0.00869 -0.00202 -0.00760 0.00000 0.00000 92 3PZ -0.00031 -0.00076 -0.00160 0.00000 0.00000 93 4XX -0.00005 0.00000 0.00013 -0.00141 0.00014 94 4YY -0.00016 0.00003 -0.00003 -0.00123 -0.00365 95 4ZZ 0.00020 0.00000 0.00003 -0.00129 -0.00249 96 4XY 0.00028 0.00003 0.00017 0.00000 0.00000 97 4XZ -0.00001 0.00000 -0.00003 0.00000 0.00000 98 4YZ 0.00002 0.00003 0.00015 0.00000 0.00000 99 11 H 1S -0.00165 0.00000 0.00039 -0.00170 0.02785 100 2S -0.00907 0.00041 0.00361 -0.00043 0.00951 101 12 H 1S 0.00041 -0.00005 -0.00202 -0.00166 0.02733 102 2S 0.00361 -0.00202 -0.00836 -0.00064 0.00994 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00019 0.00000 -0.00005 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00002 0.00000 0.00000 0.00000 0.00008 107 15 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 108 2S -0.00016 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00018 0.00000 0.00000 0.00000 0.00000 110 2PY -0.00006 0.00000 0.00000 0.00000 0.00000 111 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 112 3S -0.00101 0.00000 0.00002 0.00000 -0.00002 113 3PX 0.00046 0.00000 -0.00002 0.00000 0.00002 114 3PY 0.00061 0.00000 -0.00001 0.00000 0.00000 115 3PZ 0.00007 0.00000 0.00000 0.00000 -0.00001 116 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 118 4ZZ -0.00004 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 123 2S 0.00025 0.00000 0.00000 0.00000 0.00000 124 17 H 1S -0.00037 0.00000 0.00000 0.00000 0.00000 125 2S -0.00171 0.00000 0.00008 0.00000 -0.00002 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00001 0.00000 0.00000 0.00000 0.00000 128 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 130 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 131 3S 0.00016 0.00000 0.00000 0.00000 -0.00001 132 3PX -0.00013 0.00000 -0.00001 0.00000 -0.00005 133 3PY 0.00017 0.00000 0.00000 0.00000 0.00000 134 3PZ -0.00008 0.00000 -0.00001 0.00000 -0.00002 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 142 2S 0.00014 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00058 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00128 0.00000 0.00000 0.00000 0.00000 146 3S 0.00092 0.00000 0.00004 0.00000 0.00000 147 3PX 0.00353 0.00000 0.00000 0.00000 0.00001 148 3PY 0.00007 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00671 0.00000 -0.00002 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00008 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00004 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 157 2S -0.00017 0.00000 0.00001 0.00000 0.00000 158 2PX -0.00012 0.00000 0.00005 0.00000 0.00000 159 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00126 0.00000 0.00007 0.00000 0.00000 161 3S -0.00144 0.00000 0.00004 0.00000 -0.00017 162 3PX -0.00105 0.00004 0.00100 0.00001 -0.00011 163 3PY -0.00020 0.00000 0.00008 0.00000 -0.00002 164 3PZ -0.00525 0.00002 0.00076 0.00001 -0.00033 165 4XX -0.00007 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 172 2S 0.00048 0.00000 -0.00006 0.00000 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00002 0.00000 0.00000 0.00000 0.00000 175 2PX -0.00001 0.00000 0.00001 0.00000 -0.00001 176 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 177 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00002 178 3S 0.00028 0.00000 0.00012 0.00001 -0.00003 179 3PX 0.00011 0.00000 0.00003 0.00002 -0.00065 180 3PY 0.00013 0.00000 0.00003 0.00000 -0.00002 181 3PZ 0.00001 0.00000 0.00015 0.00004 -0.00040 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00005 0.00000 0.00000 0.00000 0.00002 86 87 88 89 90 86 2PX 0.41187 87 2PY 0.00000 0.38125 88 2PZ 0.00000 0.00000 0.38896 89 3S 0.00000 0.00000 0.00000 0.30207 90 3PX 0.10595 0.00000 0.00000 0.00000 0.08585 91 3PY 0.00000 0.09887 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.10248 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00022 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00323 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00010 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.07932 0.01255 0.00673 0.03034 0.05114 100 2S 0.05033 0.00744 0.00403 -0.00478 0.04890 101 12 H 1S 0.04267 0.00967 0.04454 0.03402 0.02647 102 2S 0.02851 0.00581 0.02892 0.01333 0.02783 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00001 -0.00005 105 14 H 1S 0.00000 0.00000 0.00000 0.00008 0.00002 106 2S 0.00009 0.00001 0.00033 0.00142 0.00048 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00001 -0.00004 109 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00005 110 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.00003 -0.00006 112 3S -0.00006 0.00000 0.00000 -0.00008 -0.00026 113 3PX 0.00014 0.00002 0.00001 0.00016 0.00044 114 3PY 0.00003 0.00000 0.00000 0.00001 -0.00001 115 3PZ -0.00013 0.00001 0.00000 -0.00013 -0.00058 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00002 0.00001 124 17 H 1S 0.00000 0.00000 0.00000 -0.00008 -0.00006 125 2S 0.00018 -0.00001 0.00000 -0.00056 0.00109 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 -0.00009 -0.00007 128 2PX 0.00000 0.00000 0.00000 -0.00006 -0.00019 129 2PY 0.00000 0.00000 0.00000 0.00002 0.00004 130 2PZ 0.00000 0.00000 0.00000 -0.00006 -0.00031 131 3S -0.00010 0.00000 -0.00004 -0.00078 -0.00100 132 3PX -0.00014 -0.00001 -0.00005 -0.00049 -0.00116 133 3PY 0.00000 0.00000 -0.00001 0.00015 0.00019 134 3PZ -0.00010 -0.00001 0.00002 -0.00046 -0.00169 135 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 136 4YY 0.00000 0.00000 0.00000 0.00001 0.00002 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 140 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00002 -0.00001 144 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 145 2PZ 0.00000 0.00000 0.00000 0.00001 0.00002 146 3S 0.00000 0.00000 0.00000 0.00006 -0.00005 147 3PX 0.00000 0.00000 0.00001 0.00035 -0.00009 148 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00024 149 3PZ 0.00000 0.00000 0.00000 0.00015 0.00012 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00007 0.00001 158 2PX 0.00000 0.00000 0.00000 -0.00023 0.00009 159 2PY 0.00000 0.00000 0.00000 -0.00005 -0.00002 160 2PZ 0.00000 0.00000 0.00000 -0.00031 0.00010 161 3S 0.00000 -0.00002 -0.00038 -0.00190 0.00017 162 3PX 0.00007 -0.00012 -0.00016 -0.00154 0.00026 163 3PY -0.00009 0.00002 -0.00014 -0.00028 -0.00044 164 3PZ 0.00003 -0.00001 -0.00046 -0.00263 0.00062 165 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00014 -0.00002 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 174 2S -0.00001 0.00000 -0.00001 -0.00015 -0.00016 175 2PX -0.00001 0.00000 -0.00003 -0.00017 -0.00018 176 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 177 2PZ -0.00002 0.00000 -0.00004 -0.00002 0.00018 178 3S -0.00003 -0.00001 0.00044 0.00071 -0.00008 179 3PX -0.00038 0.00000 -0.00139 -0.00064 -0.00045 180 3PY -0.00001 -0.00002 -0.00005 -0.00007 -0.00004 181 3PZ -0.00034 0.00000 -0.00007 0.00100 -0.00007 182 4XX 0.00000 0.00000 0.00000 0.00004 0.00004 183 4YY 0.00000 0.00000 0.00000 -0.00002 -0.00001 184 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00003 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00002 189 2S 0.00001 0.00000 0.00004 -0.00002 -0.00010 91 92 93 94 95 91 3PY 0.08588 92 3PZ 0.00000 0.09073 93 4XX 0.00000 0.00000 0.00113 94 4YY 0.00000 0.00000 -0.00011 0.00121 95 4ZZ 0.00000 0.00000 -0.00006 -0.00011 0.00105 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00787 0.00549 0.00438 -0.00079 -0.00093 100 2S 0.00647 0.00407 0.00431 -0.00101 -0.00230 101 12 H 1S 0.00710 0.02916 0.00062 -0.00087 0.00098 102 2S 0.00656 0.02843 0.00050 -0.00155 0.00172 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 -0.00008 0.00000 0.00000 0.00000 105 14 H 1S 0.00001 0.00020 0.00000 0.00000 0.00000 106 2S 0.00015 0.00283 -0.00001 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 113 3PX 0.00013 0.00005 0.00000 0.00000 0.00000 114 3PY -0.00001 0.00002 0.00000 0.00000 0.00000 115 3PZ 0.00006 -0.00007 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00002 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00010 0.00006 0.00001 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00001 0.00001 0.00000 0.00000 0.00000 128 2PX -0.00004 0.00028 0.00000 0.00000 0.00000 129 2PY -0.00002 -0.00002 0.00000 0.00000 0.00000 130 2PZ -0.00004 0.00019 0.00000 0.00000 0.00000 131 3S -0.00007 -0.00014 0.00000 0.00000 0.00000 132 3PX -0.00026 0.00167 0.00001 0.00000 -0.00001 133 3PY -0.00015 -0.00013 0.00000 0.00000 0.00000 134 3PZ -0.00024 0.00090 0.00000 0.00000 -0.00001 135 4XX -0.00001 0.00002 0.00000 0.00000 0.00000 136 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 0.00012 0.00000 0.00000 0.00000 147 3PX -0.00017 0.00008 0.00000 0.00000 0.00000 148 3PY -0.00002 0.00010 0.00000 0.00000 0.00000 149 3PZ -0.00007 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 -0.00004 0.00000 0.00000 0.00000 158 2PX -0.00007 -0.00029 0.00000 0.00000 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00016 -0.00029 0.00000 0.00000 0.00000 161 3S -0.00011 -0.00170 0.00001 0.00000 0.00000 162 3PX -0.00060 -0.00095 0.00001 -0.00001 0.00000 163 3PY 0.00001 -0.00014 0.00000 0.00001 -0.00001 164 3PZ -0.00038 -0.00168 0.00002 -0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00008 0.00006 0.00000 0.00000 0.00000 173 22 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00035 0.00000 0.00000 0.00000 175 2PX 0.00001 -0.00008 0.00000 0.00000 0.00000 176 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00002 -0.00037 0.00000 0.00000 0.00001 178 3S 0.00000 0.00096 0.00000 -0.00002 0.00004 179 3PX 0.00004 -0.00201 -0.00002 -0.00004 0.00017 180 3PY -0.00002 -0.00009 0.00000 0.00000 0.00000 181 3PZ 0.00005 0.00026 -0.00006 -0.00006 0.00016 182 4XX 0.00000 -0.00011 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00015 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 187 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 189 2S 0.00003 0.00049 0.00000 0.00000 -0.00001 96 97 98 99 100 96 4XY 0.00096 97 4XZ 0.00000 0.00130 98 4YZ 0.00000 0.00000 0.00091 99 11 H 1S 0.00195 0.00104 0.00021 0.21593 100 2S 0.00042 0.00029 0.00003 0.11187 0.16629 101 12 H 1S 0.00087 0.00338 0.00098 -0.00052 -0.00841 102 2S 0.00021 0.00078 0.00021 -0.00818 -0.02546 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00002 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00001 0.00000 0.00000 -0.00019 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 108 2S 0.00000 0.00000 0.00000 0.00000 -0.00016 109 2PX 0.00000 0.00000 0.00000 0.00000 -0.00018 110 2PY 0.00000 0.00000 0.00000 0.00000 -0.00006 111 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 112 3S 0.00000 0.00000 0.00000 -0.00011 -0.00101 113 3PX 0.00000 0.00000 0.00000 0.00017 0.00046 114 3PY 0.00000 0.00000 0.00000 0.00009 0.00062 115 3PZ 0.00000 0.00000 0.00000 -0.00022 0.00006 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00004 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 118 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00004 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00000 0.00000 0.00000 0.00001 0.00025 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00038 125 2S 0.00000 0.00000 0.00000 0.00030 -0.00172 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 127 2S 0.00000 0.00000 0.00000 0.00000 0.00014 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00058 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00128 131 3S 0.00000 0.00000 0.00000 -0.00014 0.00092 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00353 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00007 134 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00671 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 -0.00008 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00005 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00001 143 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 145 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 146 3S 0.00000 0.00000 0.00000 0.00000 0.00016 147 3PX 0.00000 0.00000 0.00000 0.00000 -0.00013 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00017 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00002 158 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 160 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 161 3S 0.00000 0.00001 0.00001 0.00000 0.00028 162 3PX 0.00000 0.00000 0.00000 0.00002 0.00011 163 3PY 0.00000 0.00000 0.00000 -0.00004 0.00013 164 3PZ 0.00000 0.00001 0.00001 0.00001 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 174 2S 0.00000 0.00000 0.00000 0.00000 -0.00017 175 2PX 0.00000 0.00001 0.00000 0.00000 -0.00012 176 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 177 2PZ 0.00000 0.00001 0.00000 -0.00001 -0.00126 178 3S 0.00000 0.00001 0.00000 -0.00007 -0.00144 179 3PX 0.00000 0.00009 0.00000 -0.00022 -0.00106 180 3PY 0.00000 0.00000 -0.00001 -0.00006 -0.00020 181 3PZ 0.00000 0.00014 0.00000 -0.00067 -0.00526 182 4XX 0.00000 0.00000 0.00000 0.00000 -0.00007 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00011 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 189 2S 0.00000 0.00000 0.00000 0.00001 0.00048 101 102 103 104 105 101 12 H 1S 0.21529 102 2S 0.11394 0.15894 103 13 H 1S 0.00000 0.00000 0.21693 104 2S 0.00000 0.00000 0.11782 0.17163 105 14 H 1S 0.00000 0.00000 -0.00001 -0.00093 0.21693 106 2S 0.00000 -0.00005 -0.00093 -0.00553 0.11783 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00002 0.00000 0.00000 0.00000 113 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00008 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00004 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00001 0.00000 0.00009 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 161 3S 0.00000 0.00012 0.00001 0.00027 0.00000 162 3PX 0.00000 0.00003 0.00001 0.00048 0.00000 163 3PY 0.00000 0.00003 0.00000 0.00001 0.00000 164 3PZ 0.00000 0.00015 -0.00002 -0.00021 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00003 0.00027 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00005 0.00000 -0.00001 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00007 0.00000 0.00000 0.00000 178 3S 0.00000 0.00004 0.00000 -0.00007 0.00001 179 3PX 0.00004 0.00100 0.00000 -0.00003 0.00001 180 3PY 0.00000 0.00008 0.00000 -0.00001 0.00000 181 3PZ 0.00002 0.00076 0.00000 0.00004 -0.00002 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00006 0.00000 0.00002 0.00003 106 107 108 109 110 106 2S 0.17164 107 15 C 1S 0.00000 2.04980 108 2S 0.00000 -0.01427 0.34292 109 2PX 0.00000 0.00000 0.00000 0.42798 110 2PY 0.00000 0.00000 0.00000 0.00000 0.29266 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.02762 0.21130 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.08852 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.04043 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00141 0.00019 0.00000 0.00000 117 4YY 0.00000 -0.00104 -0.00728 0.00000 0.00000 118 4ZZ 0.00000 -0.00140 -0.00030 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 -0.00189 0.03334 0.09738 0.00000 123 2S 0.00000 -0.00112 0.01681 0.05687 0.00000 124 17 H 1S 0.00000 -0.00189 0.03298 0.00486 0.00000 125 2S 0.00000 -0.00105 0.01599 0.00407 0.00000 126 18 O 1S 0.00000 0.00000 -0.00001 -0.00012 -0.00042 127 2S 0.00000 -0.00001 0.00022 0.00238 0.00831 128 2PX 0.00000 -0.00005 0.00252 -0.00015 0.00934 129 2PY 0.00000 -0.00022 0.01255 0.01063 0.02339 130 2PZ 0.00000 -0.00005 0.00249 0.00214 0.01089 131 3S 0.00000 0.00084 -0.01440 0.00278 0.00788 132 3PX -0.00001 -0.00032 0.00325 -0.00392 0.00864 133 3PY 0.00000 -0.00300 0.02931 0.01404 0.01968 134 3PZ 0.00000 -0.00029 0.00287 0.00123 0.01197 135 4XX 0.00000 0.00000 -0.00010 -0.00008 -0.00038 136 4YY 0.00000 -0.00016 0.00279 0.00180 0.00190 137 4ZZ 0.00000 0.00000 -0.00007 0.00002 -0.00017 138 4XY 0.00000 -0.00006 0.00072 0.00006 0.00037 139 4XZ 0.00000 -0.00001 0.00011 0.00003 0.00010 140 4YZ 0.00000 -0.00007 0.00087 0.00054 0.00075 141 19 O 1S 0.00000 0.00000 -0.00001 -0.00012 -0.00042 142 2S 0.00000 -0.00001 0.00022 0.00238 0.00832 143 2PX 0.00000 -0.00005 0.00252 -0.00015 0.00935 144 2PY 0.00000 -0.00022 0.01257 0.01064 0.02344 145 2PZ 0.00000 -0.00005 0.00248 0.00213 0.01088 146 3S 0.00000 0.00084 -0.01440 0.00278 0.00788 147 3PX 0.00000 -0.00032 0.00325 -0.00392 0.00864 148 3PY 0.00000 -0.00300 0.02933 0.01404 0.01973 149 3PZ 0.00000 -0.00029 0.00286 0.00122 0.01195 150 4XX 0.00000 0.00000 -0.00010 -0.00008 -0.00038 151 4YY 0.00000 -0.00016 0.00280 0.00181 0.00191 152 4ZZ 0.00000 0.00000 -0.00007 0.00001 -0.00017 153 4XY 0.00000 -0.00006 0.00072 0.00006 0.00037 154 4XZ 0.00000 -0.00001 0.00011 0.00003 0.00010 155 4YZ 0.00000 -0.00007 0.00087 0.00054 0.00074 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00016 -0.00038 -0.00003 158 2PX -0.00001 0.00000 -0.00030 -0.00036 -0.00032 159 2PY 0.00000 0.00000 -0.00018 -0.00014 0.00000 160 2PZ 0.00000 0.00000 -0.00012 -0.00041 -0.00029 161 3S -0.00007 0.00006 -0.00089 -0.00264 0.00040 162 3PX -0.00003 0.00014 -0.00168 -0.00116 -0.00157 163 3PY -0.00001 0.00007 -0.00102 -0.00012 -0.00078 164 3PZ 0.00004 0.00002 0.00026 -0.00122 -0.00112 165 4XX 0.00000 0.00000 0.00001 0.00005 0.00000 166 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 167 4ZZ 0.00000 0.00000 0.00002 0.00005 0.00003 168 4XY 0.00000 0.00000 0.00002 0.00004 0.00000 169 4XZ 0.00000 0.00000 0.00001 0.00006 0.00000 170 4YZ 0.00000 0.00000 0.00002 0.00004 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00000 0.00020 0.00020 0.00017 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 -0.00016 -0.00038 -0.00003 175 2PX 0.00009 0.00000 -0.00030 -0.00036 -0.00032 176 2PY 0.00001 0.00000 -0.00018 -0.00014 0.00000 177 2PZ -0.00001 0.00000 -0.00012 -0.00041 -0.00029 178 3S 0.00027 0.00006 -0.00090 -0.00264 0.00040 179 3PX 0.00048 0.00014 -0.00168 -0.00116 -0.00157 180 3PY 0.00001 0.00007 -0.00102 -0.00012 -0.00078 181 3PZ -0.00021 0.00002 0.00026 -0.00122 -0.00112 182 4XX 0.00000 0.00000 0.00001 0.00005 0.00000 183 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 184 4ZZ 0.00000 0.00000 0.00002 0.00006 0.00003 185 4XY 0.00000 0.00000 0.00002 0.00004 0.00000 186 4XZ 0.00000 0.00000 0.00001 0.00006 0.00000 187 4YZ 0.00000 0.00000 0.00002 0.00004 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00027 0.00000 0.00020 0.00020 0.00017 111 112 113 114 115 111 2PZ 0.42493 112 3S 0.00000 0.23350 113 3PX 0.00000 0.00000 0.06205 114 3PY 0.00000 0.00000 0.00000 0.02607 115 3PZ 0.08274 0.00000 0.00000 0.00000 0.06494 116 4XX 0.00000 0.00151 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00812 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00201 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00388 0.03986 0.04871 0.00000 0.00027 123 2S 0.00316 0.02108 0.04009 0.00000 -0.00020 124 17 H 1S 0.09575 0.04348 0.00167 0.00000 0.04188 125 2S 0.05687 0.03016 0.00183 0.00000 0.02579 126 18 O 1S -0.00012 0.00106 0.00013 -0.00015 0.00011 127 2S 0.00236 -0.01601 -0.00145 0.00067 -0.00118 128 2PX 0.00233 0.00166 0.00018 0.00390 0.00263 129 2PY 0.01133 0.00999 0.00431 0.00085 0.00439 130 2PZ -0.00004 0.00124 0.00177 0.00528 0.00254 131 3S 0.00307 -0.06226 -0.00434 -0.00312 -0.00503 132 3PX 0.00160 0.00174 0.00062 0.00456 0.00431 133 3PY 0.01544 0.02199 0.00669 -0.00009 0.00681 134 3PZ -0.00395 -0.00041 0.00233 0.00760 0.00836 135 4XX -0.00003 0.00031 -0.00032 -0.00014 -0.00005 136 4YY 0.00188 0.00289 0.00087 0.00032 0.00093 137 4ZZ -0.00009 0.00029 0.00001 0.00018 -0.00026 138 4XY 0.00043 0.00025 0.00017 0.00004 0.00013 139 4XZ 0.00001 0.00002 0.00007 -0.00001 0.00005 140 4YZ 0.00002 0.00030 0.00012 0.00005 0.00021 141 19 O 1S -0.00012 0.00106 0.00013 -0.00015 0.00011 142 2S 0.00235 -0.01601 -0.00145 0.00067 -0.00118 143 2PX 0.00233 0.00166 0.00018 0.00391 0.00262 144 2PY 0.01132 0.01000 0.00431 0.00086 0.00438 145 2PZ -0.00004 0.00124 0.00176 0.00527 0.00255 146 3S 0.00307 -0.06226 -0.00434 -0.00312 -0.00503 147 3PX 0.00159 0.00174 0.00062 0.00457 0.00430 148 3PY 0.01542 0.02201 0.00669 -0.00009 0.00680 149 3PZ -0.00395 -0.00042 0.00232 0.00759 0.00839 150 4XX -0.00003 0.00031 -0.00032 -0.00014 -0.00005 151 4YY 0.00188 0.00289 0.00087 0.00032 0.00092 152 4ZZ -0.00009 0.00029 0.00001 0.00018 -0.00026 153 4XY 0.00043 0.00025 0.00017 0.00004 0.00013 154 4XZ 0.00001 0.00002 0.00007 -0.00001 0.00005 155 4YZ 0.00002 0.00030 0.00012 0.00005 0.00021 156 20 C 1S 0.00000 0.00009 0.00018 0.00001 0.00012 157 2S -0.00024 -0.00098 -0.00204 -0.00026 -0.00154 158 2PX -0.00061 -0.00291 -0.00095 -0.00174 -0.00360 159 2PY -0.00016 -0.00150 -0.00094 -0.00001 -0.00101 160 2PZ -0.00003 -0.00044 -0.00124 -0.00153 0.00036 161 3S -0.00187 0.00149 -0.00468 0.00071 -0.00045 162 3PX -0.00288 -0.00489 -0.00074 -0.00141 -0.00619 163 3PY -0.00017 -0.00286 -0.00046 -0.00035 -0.00134 164 3PZ 0.00021 0.00277 -0.00116 -0.00109 0.00048 165 4XX 0.00004 -0.00004 -0.00001 -0.00017 0.00044 166 4YY -0.00002 -0.00010 -0.00015 0.00003 -0.00013 167 4ZZ 0.00003 0.00015 0.00042 0.00009 -0.00008 168 4XY 0.00004 0.00005 0.00005 -0.00007 0.00002 169 4XZ 0.00005 -0.00005 0.00006 -0.00006 -0.00001 170 4YZ 0.00002 0.00008 0.00006 -0.00006 0.00004 171 21 H 1S 0.00000 0.00014 0.00015 0.00019 0.00008 172 2S 0.00029 0.00131 0.00123 0.00115 0.00056 173 22 C 1S 0.00000 0.00009 0.00018 0.00001 0.00012 174 2S -0.00024 -0.00098 -0.00204 -0.00026 -0.00154 175 2PX -0.00061 -0.00291 -0.00095 -0.00173 -0.00360 176 2PY -0.00016 -0.00149 -0.00093 -0.00001 -0.00101 177 2PZ -0.00003 -0.00044 -0.00124 -0.00153 0.00036 178 3S -0.00187 0.00149 -0.00468 0.00071 -0.00045 179 3PX -0.00288 -0.00489 -0.00073 -0.00141 -0.00620 180 3PY -0.00016 -0.00286 -0.00046 -0.00036 -0.00134 181 3PZ 0.00021 0.00277 -0.00117 -0.00109 0.00048 182 4XX 0.00004 -0.00004 -0.00001 -0.00017 0.00044 183 4YY -0.00002 -0.00010 -0.00015 0.00003 -0.00013 184 4ZZ 0.00003 0.00015 0.00042 0.00009 -0.00008 185 4XY 0.00004 0.00005 0.00005 -0.00007 0.00002 186 4XZ 0.00005 -0.00005 0.00006 -0.00006 -0.00001 187 4YZ 0.00002 0.00008 0.00006 -0.00006 0.00004 188 23 H 1S 0.00000 0.00014 0.00015 0.00018 0.00008 189 2S 0.00029 0.00131 0.00123 0.00115 0.00056 116 117 118 119 120 116 4XX 0.00335 117 4YY -0.00041 0.00343 118 4ZZ -0.00055 -0.00046 0.00350 119 4XY 0.00000 0.00000 0.00000 0.00248 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00106 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00896 -0.00137 -0.00146 0.00000 0.00049 123 2S 0.00902 -0.00240 -0.00536 0.00000 0.00008 124 17 H 1S -0.00142 -0.00145 0.00894 0.00000 0.00060 125 2S -0.00569 -0.00314 0.01031 0.00000 0.00010 126 18 O 1S 0.00001 -0.00008 0.00001 -0.00004 -0.00001 127 2S -0.00028 0.00198 -0.00022 0.00093 0.00019 128 2PX 0.00005 0.00137 0.00030 -0.00007 -0.00001 129 2PY 0.00007 -0.00048 0.00008 0.00225 0.00100 130 2PZ 0.00032 0.00163 0.00002 0.00135 -0.00001 131 3S -0.00146 0.00617 -0.00165 0.00069 0.00008 132 3PX -0.00114 0.00172 0.00131 0.00056 0.00004 133 3PY 0.00041 -0.00079 0.00022 0.00092 0.00064 134 3PZ 0.00138 0.00233 -0.00138 0.00087 0.00003 135 4XX 0.00003 -0.00010 -0.00003 0.00000 0.00000 136 4YY -0.00001 -0.00006 0.00002 0.00014 0.00015 137 4ZZ -0.00004 -0.00008 0.00003 -0.00005 0.00000 138 4XY 0.00000 0.00009 0.00000 0.00000 0.00000 139 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00010 0.00000 0.00010 0.00000 141 19 O 1S 0.00001 -0.00008 0.00001 -0.00004 -0.00001 142 2S -0.00028 0.00199 -0.00022 0.00093 0.00019 143 2PX 0.00005 0.00137 0.00030 -0.00007 -0.00001 144 2PY 0.00007 -0.00047 0.00008 0.00225 0.00099 145 2PZ 0.00031 0.00163 0.00003 0.00135 -0.00001 146 3S -0.00146 0.00617 -0.00165 0.00069 0.00007 147 3PX -0.00113 0.00172 0.00131 0.00056 0.00004 148 3PY 0.00042 -0.00079 0.00021 0.00092 0.00063 149 3PZ 0.00137 0.00233 -0.00138 0.00087 0.00003 150 4XX 0.00003 -0.00010 -0.00003 0.00000 0.00000 151 4YY -0.00001 -0.00005 0.00002 0.00014 0.00015 152 4ZZ -0.00004 -0.00008 0.00003 -0.00005 0.00000 153 4XY 0.00000 0.00009 0.00000 0.00000 0.00000 154 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00010 0.00000 0.00010 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00004 -0.00002 0.00001 0.00002 0.00001 158 2PX 0.00011 -0.00006 0.00007 0.00000 0.00009 159 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 160 2PZ 0.00010 -0.00004 0.00003 0.00004 0.00004 161 3S 0.00003 -0.00023 0.00025 0.00002 -0.00010 162 3PX 0.00036 -0.00041 0.00021 -0.00009 0.00005 163 3PY 0.00003 0.00006 -0.00012 -0.00004 0.00002 164 3PZ 0.00020 -0.00032 0.00017 -0.00003 0.00001 165 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00001 0.00000 -0.00001 0.00001 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00001 0.00000 0.00000 0.00001 0.00001 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00001 -0.00003 0.00000 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00004 -0.00002 0.00001 0.00002 0.00001 175 2PX 0.00011 -0.00006 0.00007 0.00000 0.00009 176 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 177 2PZ 0.00010 -0.00004 0.00003 0.00004 0.00004 178 3S 0.00003 -0.00023 0.00025 0.00002 -0.00010 179 3PX 0.00036 -0.00041 0.00021 -0.00009 0.00005 180 3PY 0.00003 0.00006 -0.00012 -0.00004 0.00002 181 3PZ 0.00020 -0.00032 0.00017 -0.00003 0.00001 182 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00001 0.00000 -0.00001 0.00001 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00001 0.00000 0.00000 0.00001 0.00001 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00001 -0.00003 0.00000 0.00000 121 122 123 124 125 121 4YZ 0.00274 122 16 H 1S 0.00000 0.22350 123 2S 0.00000 0.11454 0.16575 124 17 H 1S 0.00000 -0.00073 -0.01186 0.22400 125 2S 0.00000 -0.01284 -0.04733 0.12136 0.19868 126 18 O 1S -0.00005 0.00000 0.00006 0.00000 0.00005 127 2S 0.00114 -0.00005 -0.00107 -0.00004 -0.00073 128 2PX 0.00132 -0.00023 -0.00553 0.00002 0.00089 129 2PY 0.00250 -0.00003 -0.00102 -0.00003 -0.00090 130 2PZ -0.00012 0.00003 0.00091 -0.00026 -0.00755 131 3S 0.00088 -0.00164 -0.00219 -0.00186 -0.00585 132 3PX 0.00085 -0.00522 -0.02178 0.00063 0.00420 133 3PY 0.00103 -0.00040 -0.00267 -0.00064 -0.00311 134 3PZ 0.00059 0.00076 0.00433 -0.00614 -0.03001 135 4XX -0.00006 0.00010 0.00072 -0.00001 -0.00022 136 4YY 0.00018 0.00000 -0.00028 0.00000 -0.00014 137 4ZZ 0.00000 -0.00001 -0.00024 0.00009 0.00078 138 4XY 0.00007 0.00003 -0.00009 0.00000 0.00002 139 4XZ 0.00000 0.00001 0.00002 0.00001 0.00003 140 4YZ 0.00000 0.00000 0.00001 0.00003 -0.00016 141 19 O 1S -0.00005 0.00000 0.00006 0.00000 0.00005 142 2S 0.00114 -0.00005 -0.00107 -0.00004 -0.00073 143 2PX 0.00132 -0.00023 -0.00553 0.00002 0.00089 144 2PY 0.00250 -0.00003 -0.00102 -0.00003 -0.00091 145 2PZ -0.00012 0.00003 0.00091 -0.00026 -0.00755 146 3S 0.00087 -0.00164 -0.00219 -0.00186 -0.00584 147 3PX 0.00085 -0.00522 -0.02178 0.00063 0.00420 148 3PY 0.00103 -0.00040 -0.00266 -0.00064 -0.00313 149 3PZ 0.00060 0.00076 0.00433 -0.00614 -0.03000 150 4XX -0.00006 0.00010 0.00072 -0.00001 -0.00022 151 4YY 0.00018 0.00000 -0.00028 0.00000 -0.00014 152 4ZZ 0.00000 -0.00001 -0.00023 0.00009 0.00078 153 4XY 0.00007 0.00003 -0.00009 0.00000 0.00002 154 4XZ 0.00000 0.00001 0.00002 0.00001 0.00003 155 4YZ 0.00000 0.00000 0.00001 0.00003 -0.00016 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00017 0.00000 0.00009 158 2PX 0.00004 0.00000 0.00068 0.00000 -0.00002 159 2PY 0.00000 0.00000 0.00002 0.00000 -0.00001 160 2PZ -0.00001 0.00000 0.00003 0.00000 0.00051 161 3S 0.00000 0.00006 -0.00032 0.00021 0.00239 162 3PX 0.00002 0.00030 0.00313 0.00010 -0.00041 163 3PY -0.00005 0.00000 0.00032 -0.00008 -0.00054 164 3PZ -0.00004 0.00004 -0.00042 0.00018 0.00258 165 4XX 0.00001 0.00000 -0.00009 0.00000 0.00009 166 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00003 0.00000 -0.00016 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 169 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00003 170 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00001 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 172 2S 0.00000 0.00000 0.00008 -0.00001 -0.00038 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00017 0.00000 0.00009 175 2PX 0.00004 0.00000 0.00068 0.00000 -0.00002 176 2PY 0.00000 0.00000 0.00002 0.00000 -0.00002 177 2PZ -0.00001 0.00000 0.00003 0.00000 0.00051 178 3S 0.00000 0.00006 -0.00031 0.00021 0.00239 179 3PX 0.00002 0.00029 0.00313 0.00010 -0.00041 180 3PY -0.00005 0.00000 0.00032 -0.00008 -0.00054 181 3PZ -0.00004 0.00004 -0.00042 0.00018 0.00259 182 4XX 0.00001 0.00000 -0.00009 0.00000 0.00009 183 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00003 0.00000 -0.00016 185 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 186 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00003 187 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 189 2S 0.00000 0.00000 0.00008 -0.00001 -0.00038 126 127 128 129 130 126 18 O 1S 2.07557 127 2S -0.04159 0.50359 128 2PX 0.00000 0.00000 0.64788 129 2PY 0.00000 0.00000 0.00000 0.66562 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.71651 131 3S -0.04102 0.45246 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.20360 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.21182 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.23211 135 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 136 4YY -0.00042 -0.00456 0.00000 0.00000 0.00000 137 4ZZ -0.00047 -0.00299 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 -0.00001 0.00000 -0.00009 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00002 0.00039 0.00000 -0.00113 0.00000 147 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 148 3PY 0.00002 -0.00063 0.00000 -0.00629 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00003 -0.00005 -0.00016 0.00000 158 2PX 0.00000 -0.00003 0.00010 -0.00010 -0.00008 159 2PY 0.00000 -0.00007 -0.00012 -0.00034 -0.00014 160 2PZ 0.00000 -0.00003 -0.00007 -0.00004 0.00002 161 3S -0.00011 0.00175 -0.00098 -0.00391 0.00032 162 3PX 0.00000 -0.00001 0.00024 0.00057 -0.00091 163 3PY -0.00014 0.00149 0.00014 -0.00411 -0.00146 164 3PZ 0.00000 0.00019 -0.00032 0.00089 -0.00037 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00001 0.00001 0.00001 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00003 0.00010 0.00014 -0.00001 173 22 C 1S 0.00000 -0.00002 -0.00024 -0.00005 -0.00011 174 2S -0.00006 0.00105 0.01219 0.00219 0.00477 175 2PX -0.00048 0.00849 0.01589 0.00603 0.01887 176 2PY -0.00006 0.00171 0.00662 -0.00067 0.00318 177 2PZ -0.00028 0.00516 0.01963 0.00301 0.00253 178 3S 0.00128 -0.01942 0.00361 0.00274 0.00548 179 3PX 0.00012 -0.00293 0.00058 -0.00034 0.00691 180 3PY -0.00024 0.00273 0.00088 0.00415 0.00111 181 3PZ 0.00040 -0.00508 0.00353 0.00004 -0.00136 182 4XX -0.00006 0.00138 -0.00096 0.00096 0.00397 183 4YY 0.00001 -0.00019 -0.00048 0.00017 -0.00031 184 4ZZ 0.00000 0.00007 0.00157 0.00023 -0.00055 185 4XY -0.00005 0.00089 0.00038 0.00025 0.00125 186 4XZ -0.00008 0.00157 0.00289 0.00116 0.00026 187 4YZ -0.00003 0.00056 0.00116 0.00016 -0.00003 188 23 H 1S 0.00000 -0.00006 -0.00004 -0.00001 -0.00014 189 2S 0.00016 -0.00225 -0.00058 -0.00012 -0.00325 131 132 133 134 135 131 3S 0.75619 132 3PX 0.00000 0.26575 133 3PY 0.00000 0.00000 0.26982 134 3PZ 0.00000 0.00000 0.00000 0.30849 135 4XX -0.00294 0.00000 0.00000 0.00000 0.00104 136 4YY -0.01283 0.00000 0.00000 0.00000 -0.00011 137 4ZZ -0.00452 0.00000 0.00000 0.00000 0.00001 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00002 0.00000 0.00002 0.00000 0.00000 142 2S 0.00039 0.00000 -0.00063 0.00000 0.00000 143 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 144 2PY -0.00113 0.00000 -0.00629 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00014 0.00000 146 3S 0.00661 0.00000 -0.00516 0.00000 -0.00002 147 3PX 0.00000 0.00052 0.00000 0.00000 0.00000 148 3PY -0.00515 0.00000 -0.02517 0.00000 -0.00006 149 3PZ 0.00000 0.00000 0.00000 0.00162 0.00000 150 4XX -0.00002 0.00000 -0.00006 0.00000 0.00000 151 4YY -0.00029 0.00000 0.00002 0.00000 0.00000 152 4ZZ 0.00002 0.00000 -0.00005 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S -0.00001 0.00004 0.00011 -0.00001 0.00000 157 2S -0.00015 -0.00104 -0.00329 0.00015 0.00000 158 2PX -0.00043 0.00070 -0.00123 -0.00130 -0.00001 159 2PY 0.00138 -0.00111 -0.00346 -0.00195 -0.00005 160 2PZ -0.00129 -0.00130 -0.00068 -0.00025 0.00002 161 3S 0.01002 -0.00459 -0.01561 0.00201 0.00008 162 3PX 0.00118 -0.00122 0.00190 -0.00340 -0.00011 163 3PY 0.01201 0.00131 -0.00972 -0.00487 -0.00029 164 3PZ -0.00278 -0.00172 0.00219 -0.00289 0.00020 165 4XX -0.00009 -0.00002 -0.00010 0.00004 0.00000 166 4YY 0.00013 0.00012 0.00036 0.00004 0.00000 167 4ZZ 0.00004 0.00008 0.00002 -0.00004 0.00000 168 4XY 0.00003 0.00007 0.00013 0.00004 0.00000 169 4XZ -0.00003 0.00000 -0.00004 0.00000 0.00000 170 4YZ 0.00000 0.00007 0.00009 -0.00001 0.00000 171 21 H 1S 0.00001 0.00002 0.00003 0.00000 0.00000 172 2S 0.00029 0.00085 0.00122 -0.00018 0.00000 173 22 C 1S 0.00061 -0.00226 -0.00071 -0.00096 -0.00009 174 2S -0.00734 0.02342 0.00626 0.00742 0.00127 175 2PX 0.01468 0.01028 0.00943 0.01888 -0.00098 176 2PY -0.00371 0.00756 -0.00376 0.00400 0.00104 177 2PZ 0.00746 0.02075 0.00482 -0.00207 0.00161 178 3S -0.06778 0.00144 0.00727 0.01220 0.00209 179 3PX -0.00106 -0.00163 -0.00035 0.00729 -0.00128 180 3PY 0.00117 0.00035 0.01063 0.00219 0.00059 181 3PZ -0.01271 0.00187 0.00018 -0.00725 0.00141 182 4XX 0.00243 -0.00195 0.00147 0.00627 -0.00007 183 4YY -0.00007 -0.00143 -0.00054 -0.00099 -0.00001 184 4ZZ -0.00012 0.00390 0.00045 -0.00197 0.00008 185 4XY 0.00096 0.00001 0.00071 0.00073 0.00004 186 4XZ 0.00100 0.00088 0.00077 -0.00001 0.00005 187 4YZ 0.00085 0.00071 0.00045 0.00002 -0.00001 188 23 H 1S -0.00308 -0.00017 -0.00010 -0.00288 0.00003 189 2S -0.01369 0.00034 -0.00030 -0.01157 0.00011 136 137 138 139 140 136 4YY 0.00294 137 4ZZ -0.00008 0.00079 138 4XY 0.00000 0.00000 0.00161 139 4XZ 0.00000 0.00000 0.00000 0.00045 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00029 0.00002 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00002 -0.00005 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00003 0.00000 0.00002 0.00000 0.00002 158 2PX -0.00001 0.00001 0.00002 0.00000 0.00002 159 2PY -0.00005 -0.00002 0.00012 0.00001 0.00007 160 2PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 161 3S -0.00056 -0.00011 -0.00004 0.00000 0.00002 162 3PX -0.00001 0.00004 0.00001 0.00000 0.00002 163 3PY -0.00055 -0.00014 0.00009 0.00000 0.00002 164 3PZ 0.00016 -0.00003 -0.00001 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 -0.00001 0.00000 0.00000 -0.00001 173 22 C 1S -0.00001 -0.00001 -0.00008 -0.00015 -0.00004 174 2S 0.00013 0.00009 0.00088 0.00130 0.00036 175 2PX 0.00062 0.00030 0.00084 0.00070 0.00123 176 2PY 0.00000 0.00043 0.00020 0.00034 0.00018 177 2PZ 0.00028 -0.00046 0.00115 -0.00008 0.00005 178 3S 0.00064 0.00073 0.00019 0.00037 0.00012 179 3PX 0.00000 0.00114 0.00001 0.00001 0.00021 180 3PY -0.00021 0.00015 0.00021 0.00003 0.00012 181 3PZ 0.00012 -0.00059 0.00007 0.00008 0.00001 182 4XX 0.00010 -0.00001 -0.00005 0.00003 0.00016 183 4YY -0.00004 0.00001 0.00001 -0.00003 0.00000 184 4ZZ 0.00002 -0.00001 0.00004 -0.00001 -0.00003 185 4XY 0.00002 0.00000 0.00000 0.00003 -0.00002 186 4XZ 0.00009 -0.00002 0.00013 0.00005 0.00001 187 4YZ 0.00001 -0.00001 -0.00003 0.00000 0.00000 188 23 H 1S 0.00000 0.00008 0.00001 0.00006 0.00001 189 2S 0.00015 0.00047 0.00002 0.00007 0.00004 141 142 143 144 145 141 19 O 1S 2.07557 142 2S -0.04159 0.50359 143 2PX 0.00000 0.00000 0.64786 144 2PY 0.00000 0.00000 0.00000 0.66553 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.71661 146 3S -0.04102 0.45247 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.20359 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21179 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.23217 150 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00456 0.00000 0.00000 0.00000 152 4ZZ -0.00047 -0.00300 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 -0.00002 -0.00024 -0.00005 -0.00011 157 2S -0.00006 0.00104 0.01219 0.00218 0.00478 158 2PX -0.00048 0.00849 0.01590 0.00601 0.01887 159 2PY -0.00006 0.00170 0.00660 -0.00067 0.00318 160 2PZ -0.00028 0.00516 0.01963 0.00300 0.00254 161 3S 0.00128 -0.01942 0.00361 0.00273 0.00548 162 3PX 0.00012 -0.00292 0.00059 -0.00034 0.00691 163 3PY -0.00024 0.00272 0.00087 0.00415 0.00110 164 3PZ 0.00040 -0.00507 0.00354 0.00004 -0.00136 165 4XX -0.00006 0.00138 -0.00096 0.00096 0.00397 166 4YY 0.00001 -0.00019 -0.00048 0.00017 -0.00031 167 4ZZ 0.00000 0.00007 0.00157 0.00023 -0.00055 168 4XY -0.00005 0.00089 0.00038 0.00025 0.00125 169 4XZ -0.00008 0.00157 0.00289 0.00115 0.00026 170 4YZ -0.00003 0.00055 0.00116 0.00016 -0.00003 171 21 H 1S 0.00000 -0.00006 -0.00004 -0.00001 -0.00014 172 2S 0.00016 -0.00225 -0.00058 -0.00012 -0.00326 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00003 -0.00005 -0.00016 0.00000 175 2PX 0.00000 -0.00003 0.00010 -0.00010 -0.00008 176 2PY 0.00000 -0.00007 -0.00012 -0.00033 -0.00014 177 2PZ 0.00000 -0.00003 -0.00007 -0.00004 0.00002 178 3S -0.00011 0.00175 -0.00098 -0.00391 0.00032 179 3PX 0.00000 -0.00001 0.00024 0.00058 -0.00091 180 3PY -0.00014 0.00149 0.00014 -0.00410 -0.00147 181 3PZ 0.00000 0.00019 -0.00032 0.00089 -0.00037 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00001 0.00001 0.00001 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00003 0.00010 0.00014 -0.00001 146 147 148 149 150 146 3S 0.75619 147 3PX 0.00000 0.26574 148 3PY 0.00000 0.00000 0.26977 149 3PZ 0.00000 0.00000 0.00000 0.30860 150 4XX -0.00294 0.00000 0.00000 0.00000 0.00104 151 4YY -0.01283 0.00000 0.00000 0.00000 -0.00011 152 4ZZ -0.00452 0.00000 0.00000 0.00000 0.00001 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00061 -0.00226 -0.00071 -0.00096 -0.00009 157 2S -0.00735 0.02342 0.00625 0.00742 0.00127 158 2PX 0.01469 0.01030 0.00941 0.01889 -0.00098 159 2PY -0.00371 0.00755 -0.00375 0.00399 0.00103 160 2PZ 0.00746 0.02076 0.00481 -0.00207 0.00161 161 3S -0.06779 0.00144 0.00725 0.01221 0.00209 162 3PX -0.00104 -0.00163 -0.00035 0.00729 -0.00128 163 3PY 0.00117 0.00035 0.01064 0.00218 0.00059 164 3PZ -0.01270 0.00188 0.00017 -0.00724 0.00141 165 4XX 0.00244 -0.00195 0.00146 0.00627 -0.00007 166 4YY -0.00007 -0.00143 -0.00054 -0.00099 -0.00001 167 4ZZ -0.00012 0.00391 0.00045 -0.00197 0.00008 168 4XY 0.00096 0.00001 0.00071 0.00073 0.00004 169 4XZ 0.00101 0.00088 0.00076 -0.00001 0.00005 170 4YZ 0.00085 0.00070 0.00045 0.00002 -0.00001 171 21 H 1S -0.00308 -0.00017 -0.00010 -0.00288 0.00003 172 2S -0.01369 0.00034 -0.00030 -0.01159 0.00011 173 22 C 1S -0.00001 0.00004 0.00011 -0.00001 0.00000 174 2S -0.00015 -0.00104 -0.00329 0.00014 0.00000 175 2PX -0.00043 0.00070 -0.00122 -0.00130 -0.00001 176 2PY 0.00138 -0.00111 -0.00346 -0.00196 -0.00005 177 2PZ -0.00129 -0.00130 -0.00069 -0.00024 0.00002 178 3S 0.01002 -0.00459 -0.01561 0.00201 0.00008 179 3PX 0.00118 -0.00122 0.00191 -0.00340 -0.00011 180 3PY 0.01200 0.00131 -0.00971 -0.00488 -0.00029 181 3PZ -0.00278 -0.00172 0.00219 -0.00288 0.00020 182 4XX -0.00009 -0.00002 -0.00010 0.00004 0.00000 183 4YY 0.00013 0.00012 0.00036 0.00004 0.00000 184 4ZZ 0.00004 0.00008 0.00002 -0.00004 0.00000 185 4XY 0.00003 0.00007 0.00013 0.00004 0.00000 186 4XZ -0.00003 0.00000 -0.00004 0.00000 0.00000 187 4YZ 0.00000 0.00007 0.00009 -0.00001 0.00000 188 23 H 1S 0.00001 0.00002 0.00003 0.00000 0.00000 189 2S 0.00029 0.00085 0.00122 -0.00018 0.00000 151 152 153 154 155 151 4YY 0.00294 152 4ZZ -0.00008 0.00079 153 4XY 0.00000 0.00000 0.00161 154 4XZ 0.00000 0.00000 0.00000 0.00045 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 156 20 C 1S -0.00001 -0.00001 -0.00008 -0.00015 -0.00004 157 2S 0.00012 0.00009 0.00087 0.00130 0.00036 158 2PX 0.00061 0.00030 0.00084 0.00070 0.00123 159 2PY 0.00000 0.00043 0.00020 0.00034 0.00018 160 2PZ 0.00028 -0.00046 0.00115 -0.00008 0.00005 161 3S 0.00064 0.00073 0.00019 0.00037 0.00012 162 3PX 0.00000 0.00114 0.00001 0.00001 0.00021 163 3PY -0.00021 0.00015 0.00021 0.00003 0.00012 164 3PZ 0.00012 -0.00059 0.00007 0.00008 0.00001 165 4XX 0.00010 -0.00001 -0.00005 0.00003 0.00016 166 4YY -0.00004 0.00001 0.00001 -0.00003 0.00000 167 4ZZ 0.00002 -0.00001 0.00004 -0.00001 -0.00003 168 4XY 0.00002 0.00000 0.00000 0.00003 -0.00002 169 4XZ 0.00009 -0.00002 0.00013 0.00005 0.00001 170 4YZ 0.00001 -0.00001 -0.00003 0.00000 0.00000 171 21 H 1S 0.00000 0.00008 0.00001 0.00006 0.00001 172 2S 0.00015 0.00047 0.00002 0.00007 0.00004 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00003 0.00000 0.00002 0.00000 0.00002 175 2PX -0.00001 0.00001 0.00002 0.00000 0.00002 176 2PY -0.00005 -0.00002 0.00012 0.00001 0.00007 177 2PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 178 3S -0.00056 -0.00011 -0.00004 0.00000 0.00002 179 3PX -0.00001 0.00004 0.00001 0.00000 0.00002 180 3PY -0.00055 -0.00014 0.00009 0.00000 0.00002 181 3PZ 0.00016 -0.00003 -0.00001 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 -0.00001 0.00000 0.00000 -0.00001 156 157 158 159 160 156 20 C 1S 2.05255 157 2S -0.01388 0.33287 158 2PX 0.00000 0.00000 0.34620 159 2PY 0.00000 0.00000 0.00000 0.43071 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.37879 161 3S -0.03170 0.22135 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.09508 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.07005 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.09295 165 4XX -0.00093 -0.00929 0.00000 0.00000 0.00000 166 4YY -0.00136 -0.00072 0.00000 0.00000 0.00000 167 4ZZ -0.00124 -0.00291 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00236 0.03822 0.00579 0.03855 0.05488 172 2S -0.00192 0.02241 0.00246 0.02223 0.03133 173 22 C 1S 0.00000 -0.00065 0.00000 -0.00287 0.00000 174 2S -0.00065 0.01384 0.00000 0.04298 0.00000 175 2PX 0.00000 0.00000 0.01640 0.00000 0.00000 176 2PY -0.00286 0.04297 0.00000 0.10300 0.00001 177 2PZ 0.00000 0.00000 0.00000 -0.00001 0.01211 178 3S 0.00011 0.00956 0.00000 0.03204 -0.00001 179 3PX 0.00000 0.00000 0.02166 0.00000 0.00000 180 3PY -0.00013 0.01036 0.00000 0.01886 0.00000 181 3PZ 0.00000 0.00000 0.00000 -0.00001 0.01873 182 4XX 0.00000 -0.00061 0.00000 -0.00167 0.00000 183 4YY -0.00027 0.00367 0.00000 0.00314 0.00000 184 4ZZ 0.00000 -0.00064 0.00000 -0.00128 0.00000 185 4XY 0.00000 0.00000 0.00205 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00234 188 23 H 1S 0.00000 -0.00020 -0.00001 -0.00045 0.00000 189 2S 0.00024 -0.00382 -0.00027 -0.00595 -0.00030 161 162 163 164 165 161 3S 0.30248 162 3PX 0.00000 0.10752 163 3PY 0.00000 0.00000 0.05313 164 3PZ 0.00000 0.00000 0.00000 0.09322 165 4XX -0.00700 0.00000 0.00000 0.00000 0.00284 166 4YY -0.00001 0.00000 0.00000 0.00000 -0.00027 167 4ZZ -0.00198 0.00000 0.00000 0.00000 -0.00019 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.05282 0.00176 0.01253 0.02525 -0.00145 172 2S 0.03770 -0.00039 0.01031 0.02356 -0.00256 173 22 C 1S 0.00011 0.00000 -0.00013 0.00000 0.00000 174 2S 0.00956 0.00000 0.01039 0.00000 -0.00061 175 2PX 0.00000 0.02165 0.00000 0.00000 0.00000 176 2PY 0.03202 0.00000 0.01886 0.00001 -0.00167 177 2PZ 0.00001 0.00000 0.00000 0.01873 0.00000 178 3S -0.01174 0.00000 -0.00772 -0.00001 -0.00101 179 3PX 0.00000 0.02493 0.00000 0.00000 0.00000 180 3PY -0.00777 0.00000 0.00238 0.00001 -0.00166 181 3PZ 0.00001 0.00000 -0.00001 0.02709 0.00000 182 4XX -0.00101 0.00000 -0.00166 0.00000 0.00004 183 4YY 0.00361 0.00000 0.00143 0.00000 -0.00005 184 4ZZ -0.00207 0.00000 -0.00096 0.00000 0.00000 185 4XY 0.00000 0.00113 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00113 0.00000 188 23 H 1S -0.00418 0.00003 -0.00397 -0.00012 0.00000 189 2S -0.01561 -0.00006 -0.00811 0.00007 0.00023 166 167 168 169 170 166 4YY 0.00124 167 4ZZ -0.00008 0.00166 168 4XY 0.00000 0.00000 0.00146 169 4XZ 0.00000 0.00000 0.00000 0.00147 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00192 171 21 H 1S -0.00033 0.00234 0.00041 0.00023 0.00377 172 2S -0.00044 0.00314 0.00010 0.00003 0.00064 173 22 C 1S -0.00027 0.00000 0.00000 0.00000 0.00000 174 2S 0.00367 -0.00064 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00205 0.00000 0.00000 176 2PY 0.00315 -0.00128 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00234 178 3S 0.00361 -0.00207 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00113 0.00000 0.00000 180 3PY 0.00143 -0.00096 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00113 182 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 183 4YY -0.00005 -0.00004 0.00000 0.00000 0.00000 184 4ZZ -0.00004 0.00005 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 188 23 H 1S 0.00001 0.00000 0.00000 0.00000 0.00004 189 2S -0.00027 0.00027 0.00001 0.00001 0.00022 171 172 173 174 175 171 21 H 1S 0.21549 172 2S 0.10063 0.12399 173 22 C 1S 0.00000 0.00024 2.05255 174 2S -0.00020 -0.00382 -0.01389 0.33289 175 2PX -0.00001 -0.00027 0.00000 0.00000 0.34622 176 2PY -0.00045 -0.00595 0.00000 0.00000 0.00000 177 2PZ 0.00000 -0.00030 0.00000 0.00000 0.00000 178 3S -0.00418 -0.01562 -0.03169 0.22131 0.00000 179 3PX 0.00003 -0.00006 0.00000 0.00000 0.09508 180 3PY -0.00397 -0.00811 0.00000 0.00000 0.00000 181 3PZ -0.00012 0.00007 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00023 -0.00093 -0.00929 0.00000 183 4YY 0.00001 -0.00026 -0.00136 -0.00072 0.00000 184 4ZZ 0.00000 0.00027 -0.00124 -0.00291 0.00000 185 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4YZ 0.00004 0.00022 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00015 -0.00236 0.03823 0.00582 189 2S -0.00015 0.00011 -0.00192 0.02241 0.00247 176 177 178 179 180 176 2PY 0.43069 177 2PZ 0.00000 0.37883 178 3S 0.00000 0.00000 0.30233 179 3PX 0.00000 0.00000 0.00000 0.10753 180 3PY 0.07004 0.00000 0.00000 0.00000 0.05314 181 3PZ 0.00000 0.09297 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00699 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00197 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.03851 0.05491 0.05282 0.00177 0.01251 189 2S 0.02220 0.03134 0.03771 -0.00039 0.01030 181 182 183 184 185 181 3PZ 0.09327 182 4XX 0.00000 0.00284 183 4YY 0.00000 -0.00027 0.00124 184 4ZZ 0.00000 -0.00019 -0.00008 0.00166 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00146 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.02525 -0.00145 -0.00033 0.00234 0.00041 189 2S 0.02356 -0.00256 -0.00044 0.00314 0.00010 186 187 188 189 186 4XZ 0.00147 187 4YZ 0.00000 0.00192 188 23 H 1S 0.00023 0.00377 0.21549 189 2S 0.00003 0.00063 0.10062 0.12396 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70383 3 2PX 0.61235 4 2PY 0.72533 5 2PZ 0.68245 6 3S 0.59626 7 3PX 0.32765 8 3PY 0.24312 9 3PZ 0.25793 10 4XX -0.01514 11 4YY 0.01157 12 4ZZ -0.00535 13 4XY 0.00395 14 4XZ 0.00662 15 4YZ 0.00631 16 2 H 1S 0.53359 17 2S 0.34360 18 3 C 1S 1.99191 19 2S 0.70500 20 2PX 0.64895 21 2PY 0.74793 22 2PZ 0.68317 23 3S 0.50004 24 3PX 0.32195 25 3PY 0.20206 26 3PZ 0.30109 27 4XX -0.01176 28 4YY 0.00155 29 4ZZ -0.00528 30 4XY 0.00869 31 4XZ 0.00540 32 4YZ 0.00997 33 4 C 1S 1.99191 34 2S 0.70502 35 2PX 0.64892 36 2PY 0.74797 37 2PZ 0.68316 38 3S 0.50002 39 3PX 0.32201 40 3PY 0.20201 41 3PZ 0.30108 42 4XX -0.01177 43 4YY 0.00154 44 4ZZ -0.00527 45 4XY 0.00869 46 4XZ 0.00540 47 4YZ 0.00997 48 5 C 1S 1.99262 49 2S 0.70384 50 2PX 0.61233 51 2PY 0.72536 52 2PZ 0.68248 53 3S 0.59616 54 3PX 0.32773 55 3PY 0.24309 56 3PZ 0.25793 57 4XX -0.01515 58 4YY 0.01157 59 4ZZ -0.00535 60 4XY 0.00395 61 4XZ 0.00661 62 4YZ 0.00631 63 6 H 1S 0.53359 64 2S 0.34361 65 7 C 1S 1.99220 66 2S 0.68132 67 2PX 0.72500 68 2PY 0.68460 69 2PZ 0.69614 70 3S 0.58932 71 3PX 0.33283 72 3PY 0.27008 73 3PZ 0.28727 74 4XX 0.00505 75 4YY -0.00217 76 4ZZ -0.00062 77 4XY 0.00716 78 4XZ 0.00969 79 4YZ 0.00762 80 8 H 1S 0.53199 81 2S 0.32149 82 9 H 1S 0.52953 83 2S 0.32409 84 10 C 1S 1.99220 85 2S 0.68132 86 2PX 0.72498 87 2PY 0.68461 88 2PZ 0.69615 89 3S 0.58933 90 3PX 0.33283 91 3PY 0.27012 92 3PZ 0.28726 93 4XX 0.00504 94 4YY -0.00217 95 4ZZ -0.00062 96 4XY 0.00717 97 4XZ 0.00969 98 4YZ 0.00762 99 11 H 1S 0.53199 100 2S 0.32148 101 12 H 1S 0.52953 102 2S 0.32410 103 13 H 1S 0.53307 104 2S 0.35111 105 14 H 1S 0.53307 106 2S 0.35110 107 15 C 1S 1.99193 108 2S 0.70993 109 2PX 0.72993 110 2PY 0.53054 111 2PZ 0.72498 112 3S 0.45537 113 3PX 0.24758 114 3PY 0.09851 115 3PZ 0.23709 116 4XX 0.01406 117 4YY 0.00334 118 4ZZ 0.01373 119 4XY 0.01769 120 4XZ 0.00681 121 4YZ 0.01935 122 16 H 1S 0.54013 123 2S 0.30934 124 17 H 1S 0.54160 125 2S 0.31780 126 18 O 1S 1.99234 127 2S 0.89932 128 2PX 0.93694 129 2PY 0.96357 130 2PZ 1.01234 131 3S 1.00628 132 3PX 0.52120 133 3PY 0.55965 134 3PZ 0.56879 135 4XX 0.00128 136 4YY -0.00122 137 4ZZ -0.00484 138 4XY 0.00766 139 4XZ 0.00371 140 4YZ 0.00696 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93691 144 2PY 0.96347 145 2PZ 1.01246 146 3S 1.00629 147 3PX 0.52120 148 3PY 0.55958 149 3PZ 0.56891 150 4XX 0.00128 151 4YY -0.00121 152 4ZZ -0.00485 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00695 156 20 C 1S 1.99219 157 2S 0.70393 158 2PX 0.59315 159 2PY 0.75710 160 2PZ 0.65427 161 3S 0.49503 162 3PX 0.25387 163 3PY 0.17401 164 3PZ 0.26759 165 4XX -0.00742 166 4YY 0.00527 167 4ZZ -0.00003 168 4XY 0.01112 169 4XZ 0.01091 170 4YZ 0.01425 171 21 H 1S 0.52971 172 2S 0.30214 173 22 C 1S 1.99219 174 2S 0.70395 175 2PX 0.59318 176 2PY 0.75707 177 2PZ 0.65432 178 3S 0.49493 179 3PX 0.25387 180 3PY 0.17397 181 3PZ 0.26762 182 4XX -0.00743 183 4YY 0.00526 184 4ZZ -0.00002 185 4XY 0.01112 186 4XZ 0.01090 187 4YZ 0.01425 188 23 H 1S 0.52970 189 2S 0.30212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999347 0.361913 0.553302 -0.043939 -0.022705 0.000137 2 H 0.361913 0.613632 -0.042416 0.007380 0.000137 -0.000004 3 C 0.553302 -0.042416 4.906408 0.509957 -0.043960 0.007378 4 C -0.043939 0.007380 0.509957 4.906135 0.553446 -0.042415 5 C -0.022705 0.000137 -0.043960 0.553446 4.999231 0.361917 6 H 0.000137 -0.000004 0.007378 -0.042415 0.361917 0.613630 7 C 0.374468 -0.051196 -0.023518 -0.031231 -0.033029 0.005215 8 H -0.033809 -0.000667 0.003496 0.001073 0.001390 -0.000156 9 H -0.039438 -0.000656 -0.005870 0.001690 0.002382 -0.000112 10 C -0.033024 0.005215 -0.031228 -0.023529 0.374497 -0.051200 11 H 0.001387 -0.000156 0.001074 0.003492 -0.033807 -0.000666 12 H 0.002386 -0.000112 0.001687 -0.005863 -0.039442 -0.000656 13 H -0.052128 -0.007993 0.367135 -0.051744 0.006076 -0.000145 14 H 0.006077 -0.000145 -0.051754 0.367128 -0.052126 -0.007994 15 C 0.000261 -0.000038 -0.000126 -0.000126 0.000261 -0.000038 16 H -0.000074 0.000000 0.000006 0.000006 -0.000074 0.000000 17 H 0.000714 0.000009 -0.000062 -0.000061 0.000713 0.000009 18 O -0.000389 -0.000011 0.000474 0.000579 -0.010796 0.000523 19 O -0.010804 0.000524 0.000581 0.000474 -0.000388 -0.000011 20 C 0.109748 -0.008914 -0.016944 -0.022827 -0.006321 0.001098 21 H -0.018660 -0.000382 -0.004216 0.002106 0.001042 -0.000034 22 C -0.006328 0.001101 -0.022849 -0.016858 0.109646 -0.008899 23 H 0.001041 -0.000034 0.002109 -0.004214 -0.018619 -0.000378 7 8 9 10 11 12 1 C 0.374468 -0.033809 -0.039438 -0.033024 0.001387 0.002386 2 H -0.051196 -0.000667 -0.000656 0.005215 -0.000156 -0.000112 3 C -0.023518 0.003496 -0.005870 -0.031228 0.001074 0.001687 4 C -0.031231 0.001073 0.001690 -0.023529 0.003492 -0.005863 5 C -0.033029 0.001390 0.002382 0.374497 -0.033807 -0.039442 6 H 0.005215 -0.000156 -0.000112 -0.051200 -0.000666 -0.000656 7 C 5.060560 0.352756 0.375823 0.333676 -0.027672 -0.034067 8 H 0.352756 0.605934 -0.042568 -0.027676 -0.012410 0.004405 9 H 0.375823 -0.042568 0.602100 -0.034059 0.004406 -0.012450 10 C 0.333676 -0.027676 -0.034059 5.060540 0.352745 0.375831 11 H -0.027672 -0.012410 0.004406 0.352745 0.605952 -0.042578 12 H -0.034067 0.004405 -0.012450 0.375831 -0.042578 0.602113 13 H 0.005697 -0.000199 -0.000050 -0.000155 0.000017 -0.000001 14 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 15 C -0.000444 -0.000289 -0.000014 -0.000445 -0.000290 -0.000014 16 H 0.000065 0.000258 -0.000002 0.000065 0.000259 -0.000002 17 H 0.000521 -0.001797 0.000088 0.000523 -0.001801 0.000088 18 O 0.000322 0.000123 -0.000028 -0.004495 0.013078 0.000029 19 O -0.004490 0.013065 0.000029 0.000319 0.000123 -0.000028 20 C -0.004141 -0.010493 0.002066 -0.014411 0.000554 0.000341 21 H 0.000464 0.000522 -0.000059 0.000286 -0.000050 0.000003 22 C -0.014428 0.000554 0.000341 -0.004106 -0.010510 0.002063 23 H 0.000286 -0.000050 0.000003 0.000460 0.000522 -0.000059 13 14 15 16 17 18 1 C -0.052128 0.006077 0.000261 -0.000074 0.000714 -0.000389 2 H -0.007993 -0.000145 -0.000038 0.000000 0.000009 -0.000011 3 C 0.367135 -0.051754 -0.000126 0.000006 -0.000062 0.000474 4 C -0.051744 0.367128 -0.000126 0.000006 -0.000061 0.000579 5 C 0.006076 -0.052126 0.000261 -0.000074 0.000713 -0.010796 6 H -0.000145 -0.007994 -0.000038 0.000000 0.000009 0.000523 7 C 0.005697 -0.000156 -0.000444 0.000065 0.000521 0.000322 8 H -0.000199 0.000017 -0.000289 0.000258 -0.001797 0.000123 9 H -0.000050 -0.000001 -0.000014 -0.000002 0.000088 -0.000028 10 C -0.000155 0.005698 -0.000445 0.000065 0.000523 -0.004495 11 H 0.000017 -0.000199 -0.000290 0.000259 -0.001801 0.013078 12 H -0.000001 -0.000050 -0.000014 -0.000002 0.000088 0.000029 13 H 0.624211 -0.007408 0.000000 0.000000 0.000000 0.000001 14 H -0.007408 0.624222 0.000000 0.000000 0.000000 -0.000014 15 C 0.000000 0.000000 4.669086 0.366201 0.360629 0.255614 16 H 0.000000 0.000000 0.366201 0.618341 -0.072749 -0.035476 17 H 0.000000 0.000000 0.360629 -0.072749 0.665402 -0.050904 18 O 0.000001 -0.000014 0.255614 -0.035476 -0.050904 8.190553 19 O -0.000014 0.000001 0.255656 -0.035480 -0.050905 -0.042474 20 C 0.000631 -0.000074 -0.058174 0.003982 0.004882 -0.039163 21 H 0.000298 0.000020 0.005647 0.000082 -0.000394 0.002500 22 C -0.000075 0.000632 -0.058167 0.003979 0.004887 0.230655 23 H 0.000020 0.000297 0.005649 0.000081 -0.000393 -0.036731 19 20 21 22 23 1 C -0.010804 0.109748 -0.018660 -0.006328 0.001041 2 H 0.000524 -0.008914 -0.000382 0.001101 -0.000034 3 C 0.000581 -0.016944 -0.004216 -0.022849 0.002109 4 C 0.000474 -0.022827 0.002106 -0.016858 -0.004214 5 C -0.000388 -0.006321 0.001042 0.109646 -0.018619 6 H -0.000011 0.001098 -0.000034 -0.008899 -0.000378 7 C -0.004490 -0.004141 0.000464 -0.014428 0.000286 8 H 0.013065 -0.010493 0.000522 0.000554 -0.000050 9 H 0.000029 0.002066 -0.000059 0.000341 0.000003 10 C 0.000319 -0.014411 0.000286 -0.004106 0.000460 11 H 0.000123 0.000554 -0.000050 -0.010510 0.000522 12 H -0.000028 0.000341 0.000003 0.002063 -0.000059 13 H -0.000014 0.000631 0.000298 -0.000075 0.000020 14 H 0.000001 -0.000074 0.000020 0.000632 0.000297 15 C 0.255656 -0.058174 0.005647 -0.058167 0.005649 16 H -0.035480 0.003982 0.000082 0.003979 0.000081 17 H -0.050905 0.004882 -0.000394 0.004887 -0.000393 18 O -0.042474 -0.039163 0.002500 0.230655 -0.036731 19 O 8.190637 0.230605 -0.036736 -0.039161 0.002501 20 C 0.230605 4.923761 0.381025 0.490188 -0.042183 21 H -0.036736 0.381025 0.540754 -0.042179 -0.000192 22 C -0.039161 0.490188 -0.042179 4.923662 0.381022 23 H 0.002501 -0.042183 -0.000192 0.381022 0.540689 Mulliken charges: 1 1 C -0.149482 2 H 0.122811 3 C -0.110664 4 C -0.110658 5 C -0.149471 6 H 0.122801 7 C -0.285484 8 H 0.146520 9 H 0.146379 10 C -0.285527 11 H 0.146529 12 H 0.146374 13 H 0.115824 14 H 0.115828 15 C 0.199161 16 H 0.150532 17 H 0.140602 18 O -0.473970 19 O -0.474023 20 C 0.074763 21 H 0.168153 22 C 0.074828 23 H 0.168172 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026671 3 C 0.005160 4 C 0.005170 5 C -0.026670 7 C 0.007415 10 C 0.007377 15 C 0.490296 18 O -0.473970 19 O -0.474023 20 C 0.242916 22 C 0.243000 Electronic spatial extent (au): = 1462.9352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= -0.0003 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= 0.0011 XZ= -2.5914 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0011 XZ= -2.5914 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3437 YYY= 0.0036 ZZZ= -4.5869 XYY= 4.5873 XXY= -0.0056 XXZ= 2.3252 XZZ= -4.2952 YZZ= -0.0020 YYZ= -4.6289 XYZ= 0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4001 YYYY= -454.0304 ZZZZ= -400.8064 XXXY= 0.0132 XXXZ= -25.2350 YYYX= -0.0009 YYYZ= -0.0012 ZZZX= 1.4111 ZZZY= 0.0082 XXYY= -270.3234 XXZZ= -230.4654 YYZZ= -137.0197 XXYZ= -0.0083 YYXZ= -2.4750 ZZXY= -0.0022 N-N= 6.505231288304D+02 E-N=-2.466014817288D+03 KE= 4.958563099544D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176850 29.026249 2 O -19.176817 29.026260 3 O -10.292309 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186436 15.889501 7 O -10.186410 15.885015 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876090 11 O -10.168859 15.885789 12 O -1.107128 2.296509 13 O -1.013174 2.785703 14 O -0.829084 1.400511 15 O -0.765899 1.721636 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895181 19 O -0.614511 1.756415 20 O -0.603977 1.457271 21 O -0.584675 1.408520 22 O -0.532358 1.336071 23 O -0.511509 1.178773 24 O -0.494175 0.996070 25 O -0.470196 1.352484 26 O -0.446705 1.573935 27 O -0.443555 1.142279 28 O -0.441061 1.574434 29 O -0.405576 1.357472 30 O -0.397902 1.212949 31 O -0.389630 1.719082 32 O -0.384144 1.292315 33 O -0.373264 1.574631 34 O -0.355250 2.367348 35 O -0.348812 1.413686 36 O -0.328576 1.796837 37 O -0.319424 1.469890 38 O -0.317079 1.391338 39 O -0.286253 1.368562 40 O -0.198001 1.279607 41 O -0.185601 1.798684 42 V -0.006977 1.479618 43 V 0.010181 1.673667 44 V 0.083770 0.939881 45 V 0.112319 0.984343 46 V 0.119120 1.771677 47 V 0.122466 1.841652 48 V 0.123158 1.000149 49 V 0.135169 1.073531 50 V 0.144246 1.535740 51 V 0.145263 1.041250 52 V 0.163925 1.653021 53 V 0.171447 1.388928 54 V 0.177644 1.367556 55 V 0.192704 1.270970 56 V 0.197722 2.353042 57 V 0.203004 1.219678 58 V 0.228817 1.314934 59 V 0.236115 1.143414 60 V 0.242697 1.411951 61 V 0.249130 1.439853 62 V 0.304400 1.683435 63 V 0.313615 1.479600 64 V 0.326622 1.752499 65 V 0.370112 2.525429 66 V 0.432155 1.929602 67 V 0.473979 1.814196 68 V 0.477946 1.842601 69 V 0.491399 1.615906 70 V 0.508274 2.036081 71 V 0.523158 2.095885 72 V 0.546508 2.522679 73 V 0.547872 1.755725 74 V 0.548669 2.108022 75 V 0.568898 2.371419 76 V 0.579354 2.171813 77 V 0.607445 2.323658 78 V 0.613359 1.951017 79 V 0.618222 1.942368 80 V 0.636316 2.359050 81 V 0.663100 2.521640 82 V 0.678638 2.532032 83 V 0.712838 2.399715 84 V 0.722947 2.418586 85 V 0.740949 2.512547 86 V 0.751915 2.579599 87 V 0.775340 2.174011 88 V 0.795756 2.393454 89 V 0.798763 2.614820 90 V 0.810664 2.533605 91 V 0.828479 2.500889 92 V 0.841999 2.285401 93 V 0.854436 2.766159 94 V 0.864518 2.706309 95 V 0.880618 2.597230 96 V 0.884469 2.489028 97 V 0.885197 2.711067 98 V 0.887090 2.868030 99 V 0.898057 2.577367 100 V 0.913804 2.700586 101 V 0.937174 2.656072 102 V 0.940279 2.589285 103 V 0.951222 2.714845 104 V 1.007966 2.256240 105 V 1.014397 2.335491 106 V 1.022972 2.836240 107 V 1.027194 2.465790 108 V 1.092048 3.076233 109 V 1.099177 2.655260 110 V 1.114143 2.822400 111 V 1.149192 2.615971 112 V 1.151811 2.999926 113 V 1.189381 2.470835 114 V 1.204060 2.547928 115 V 1.251294 2.394823 116 V 1.264440 2.522729 117 V 1.367272 2.620181 118 V 1.370432 2.851942 119 V 1.398344 2.557567 120 V 1.427151 2.655776 121 V 1.432168 2.569780 122 V 1.438604 2.643344 123 V 1.475735 2.604475 124 V 1.492053 2.727506 125 V 1.526435 2.731792 126 V 1.585301 2.729152 127 V 1.639972 2.848219 128 V 1.661075 2.867757 129 V 1.720402 2.847894 130 V 1.723417 2.955724 131 V 1.758450 2.889993 132 V 1.770896 3.084117 133 V 1.794202 3.089680 134 V 1.859998 3.080305 135 V 1.877741 3.223164 136 V 1.885293 3.368957 137 V 1.908432 3.243751 138 V 1.935590 3.247651 139 V 1.958242 3.420347 140 V 1.976492 3.549547 141 V 1.978284 3.712504 142 V 1.981006 3.537422 143 V 2.000547 3.502645 144 V 2.019346 3.666134 145 V 2.041530 3.521302 146 V 2.088857 3.490865 147 V 2.120257 3.689692 148 V 2.140783 3.517680 149 V 2.160262 3.640888 150 V 2.230033 3.505806 151 V 2.254890 3.549562 152 V 2.262090 3.557704 153 V 2.279793 3.600085 154 V 2.291937 3.680170 155 V 2.309527 3.817489 156 V 2.318516 3.601870 157 V 2.371180 3.779074 158 V 2.401493 3.844880 159 V 2.434363 3.875178 160 V 2.448048 3.771100 161 V 2.451423 3.854431 162 V 2.484061 3.927445 163 V 2.522273 3.909359 164 V 2.545400 4.007247 165 V 2.598871 4.362495 166 V 2.627363 4.427683 167 V 2.645162 4.262095 168 V 2.675714 4.223315 169 V 2.692961 4.304427 170 V 2.694419 4.369121 171 V 2.736160 4.291608 172 V 2.765839 4.302928 173 V 2.803849 4.577476 174 V 2.866824 4.485872 175 V 2.879871 4.651803 176 V 2.944553 4.768072 177 V 3.105785 4.916534 178 V 3.131142 4.838651 179 V 4.006182 10.862391 180 V 4.105677 10.794421 181 V 4.127678 10.147679 182 V 4.252013 10.394783 183 V 4.268108 10.249959 184 V 4.362043 10.479336 185 V 4.370212 10.258817 186 V 4.448551 10.340457 187 V 4.489377 10.367796 188 V 4.649643 10.705345 189 V 4.874502 11.552501 Total kinetic energy from orbitals= 4.958563099544D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RB3LYP|6-31G(d)|C9H12O2|JEF15|28-No v-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine gfprint pop=full||ex2endoTSblyp2||0,1|C,-3 .4563325134,-0.4585796582,0.0153679486|H,-3.3539938271,-1.5387396489,- 0.0787374322|C,-4.39886102,0.2020439233,-0.7579415375|C,-4.3990045974, 1.6098000308,-0.7576973025|C,-3.4568830718,2.2704732943,0.0159691309|H ,-3.3546122853,3.3506503263,-0.0779776326|C,-3.0100636845,0.1267013807 ,1.3397241388|H,-2.0272515634,-0.2777414014,1.6056234755|H,-3.69982315 5,-0.2362389857,2.1143601065|C,-3.0100795492,1.6848600846,1.3399530152 |H,-2.0271608872,2.0892613985,1.6055627915|H,-3.699492643,2.0475512923 ,2.1150241959|H,-4.9643659139,-0.3384028413,-1.514585558|H,-4.96462817 78,2.1503787308,-1.5141657718|C,0.1512998931,0.9057867965,0.2339341027 |H,1.2279302973,0.9058104266,0.018356952|H,-0.0155824317,0.9057103282, 1.3198453032|O,-0.4573888362,2.0538682135,-0.3497733241|O,-0.457434767 2,-0.2421125842,-0.3500075071|C,-1.5408682135,0.211362698,-1.098927348 9|H,-1.8205690273,-0.4383877867,-1.9114100068|C,-1.5406512487,1.600580 0992,-1.0988786049|H,-1.8208103168,2.2507026829,-1.9108771345||Version =EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=9.615e-009|RMSF=1.455e -005|Dipole=0.11142,0.000174,-0.102363|Quadrupole=-1.0452322,-1.328492 8,2.3737251,-0.0000788,2.047102,-0.0007021|PG=C01 [X(C9H12O2)]||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 19 minutes 24.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 13:43:27 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp2.chk" -------------- ex2endoTSblyp2 -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.4563325134,-0.4585796582,0.0153679486 H,0,-3.3539938271,-1.5387396489,-0.0787374322 C,0,-4.39886102,0.2020439233,-0.7579415375 C,0,-4.3990045974,1.6098000308,-0.7576973025 C,0,-3.4568830718,2.2704732943,0.0159691309 H,0,-3.3546122853,3.3506503263,-0.0779776326 C,0,-3.0100636845,0.1267013807,1.3397241388 H,0,-2.0272515634,-0.2777414014,1.6056234755 H,0,-3.699823155,-0.2362389857,2.1143601065 C,0,-3.0100795492,1.6848600846,1.3399530152 H,0,-2.0271608872,2.0892613985,1.6055627915 H,0,-3.699492643,2.0475512923,2.1150241959 H,0,-4.9643659139,-0.3384028413,-1.514585558 H,0,-4.9646281778,2.1503787308,-1.5141657718 C,0,0.1512998931,0.9057867965,0.2339341027 H,0,1.2279302973,0.9058104266,0.018356952 H,0,-0.0155824317,0.9057103282,1.3198453032 O,0,-0.4573888362,2.0538682135,-0.3497733241 O,0,-0.4574347672,-0.2421125842,-0.3500075071 C,0,-1.5408682135,0.211362698,-1.0989273489 H,0,-1.8205690273,-0.4383877867,-1.9114100068 C,0,-1.5406512487,1.6005800992,-1.0988786049 H,0,-1.8208103168,2.2507026829,-1.9108771345 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5151 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.3151 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4078 calculate D2E/DX2 analytically ! ! R6 R(3,13) 1.0883 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(4,14) 1.0883 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(5,10) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(5,22) 2.3159 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(8,17) 2.3514 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(11,17) 2.3514 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.098 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4245 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.4245 calculate D2E/DX2 analytically ! ! R23 R(18,22) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.393 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0773 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.3892 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0773 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.2226 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.5298 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 99.6528 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 120.2406 calculate D2E/DX2 analytically ! ! A5 A(3,1,20) 98.9806 calculate D2E/DX2 analytically ! ! A6 A(7,1,20) 93.7401 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 118.4499 calculate D2E/DX2 analytically ! ! A8 A(1,3,13) 120.2876 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 119.7797 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.457 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 119.7786 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.2844 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.226 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 120.2509 calculate D2E/DX2 analytically ! ! A15 A(4,5,22) 98.9615 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 115.5344 calculate D2E/DX2 analytically ! ! A17 A(6,5,22) 99.6522 calculate D2E/DX2 analytically ! ! A18 A(10,5,22) 93.7185 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 109.4982 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 107.6801 calculate D2E/DX2 analytically ! ! A21 A(1,7,10) 112.7316 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.669 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.663 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.2791 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 123.5176 calculate D2E/DX2 analytically ! ! A26 A(5,10,7) 112.7303 calculate D2E/DX2 analytically ! ! A27 A(5,10,11) 109.4979 calculate D2E/DX2 analytically ! ! A28 A(5,10,12) 107.6841 calculate D2E/DX2 analytically ! ! A29 A(7,10,11) 111.6638 calculate D2E/DX2 analytically ! ! A30 A(7,10,12) 109.2785 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 105.6666 calculate D2E/DX2 analytically ! ! A32 A(10,11,17) 123.524 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 110.0596 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 109.7859 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 109.7884 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 109.886 calculate D2E/DX2 analytically ! ! A37 A(17,15,19) 109.8892 calculate D2E/DX2 analytically ! ! A38 A(18,15,19) 107.3902 calculate D2E/DX2 analytically ! ! A39 A(8,17,11) 60.4402 calculate D2E/DX2 analytically ! ! A40 A(8,17,15) 104.4841 calculate D2E/DX2 analytically ! ! A41 A(11,17,15) 104.4783 calculate D2E/DX2 analytically ! ! A42 A(15,18,22) 106.8821 calculate D2E/DX2 analytically ! ! A43 A(15,19,20) 106.884 calculate D2E/DX2 analytically ! ! A44 A(1,20,19) 106.8908 calculate D2E/DX2 analytically ! ! A45 A(1,20,21) 88.4903 calculate D2E/DX2 analytically ! ! A46 A(1,20,22) 106.8279 calculate D2E/DX2 analytically ! ! A47 A(19,20,21) 114.2728 calculate D2E/DX2 analytically ! ! A48 A(19,20,22) 108.9902 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 127.0998 calculate D2E/DX2 analytically ! ! A50 A(5,22,18) 106.8859 calculate D2E/DX2 analytically ! ! A51 A(5,22,20) 106.8065 calculate D2E/DX2 analytically ! ! A52 A(5,22,23) 88.4587 calculate D2E/DX2 analytically ! ! A53 A(18,22,20) 109.0004 calculate D2E/DX2 analytically ! ! A54 A(18,22,23) 114.283 calculate D2E/DX2 analytically ! ! A55 A(20,22,23) 127.1159 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -171.685 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,13) -5.6038 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 34.4544 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,13) -159.4644 calculate D2E/DX2 analytically ! ! D5 D(20,1,3,4) -65.2504 calculate D2E/DX2 analytically ! ! D6 D(20,1,3,13) 100.8308 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 47.6216 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -66.8084 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,10) 172.5765 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,8) -157.598 calculate D2E/DX2 analytically ! ! D11 D(3,1,7,9) 87.972 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,10) -32.6431 calculate D2E/DX2 analytically ! ! D13 D(20,1,7,8) -54.937 calculate D2E/DX2 analytically ! ! D14 D(20,1,7,9) -169.367 calculate D2E/DX2 analytically ! ! D15 D(20,1,7,10) 70.0178 calculate D2E/DX2 analytically ! ! D16 D(2,1,20,19) -65.0287 calculate D2E/DX2 analytically ! ! D17 D(2,1,20,21) 49.9171 calculate D2E/DX2 analytically ! ! D18 D(2,1,20,22) 178.4116 calculate D2E/DX2 analytically ! ! D19 D(3,1,20,19) 173.0846 calculate D2E/DX2 analytically ! ! D20 D(3,1,20,21) -71.9695 calculate D2E/DX2 analytically ! ! D21 D(3,1,20,22) 56.525 calculate D2E/DX2 analytically ! ! D22 D(7,1,20,19) 51.665 calculate D2E/DX2 analytically ! ! D23 D(7,1,20,21) 166.6109 calculate D2E/DX2 analytically ! ! D24 D(7,1,20,22) -64.8946 calculate D2E/DX2 analytically ! ! D25 D(1,3,4,5) -0.0128 calculate D2E/DX2 analytically ! ! D26 D(1,3,4,14) 166.1537 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,5) -166.1665 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,14) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 171.6683 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,10) -34.4246 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,22) 65.2454 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,6) 5.574 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,10) 159.4811 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,22) -100.8489 calculate D2E/DX2 analytically ! ! D35 D(4,5,10,7) 32.6008 calculate D2E/DX2 analytically ! ! D36 D(4,5,10,11) 157.5554 calculate D2E/DX2 analytically ! ! D37 D(4,5,10,12) -88.0155 calculate D2E/DX2 analytically ! ! D38 D(6,5,10,7) -172.5745 calculate D2E/DX2 analytically ! ! D39 D(6,5,10,11) -47.6199 calculate D2E/DX2 analytically ! ! D40 D(6,5,10,12) 66.8093 calculate D2E/DX2 analytically ! ! D41 D(22,5,10,7) -70.0266 calculate D2E/DX2 analytically ! ! D42 D(22,5,10,11) 54.928 calculate D2E/DX2 analytically ! ! D43 D(22,5,10,12) 169.3571 calculate D2E/DX2 analytically ! ! D44 D(4,5,22,18) -173.0785 calculate D2E/DX2 analytically ! ! D45 D(4,5,22,20) -56.52 calculate D2E/DX2 analytically ! ! D46 D(4,5,22,23) 71.9756 calculate D2E/DX2 analytically ! ! D47 D(6,5,22,18) 65.0371 calculate D2E/DX2 analytically ! ! D48 D(6,5,22,20) -178.4044 calculate D2E/DX2 analytically ! ! D49 D(6,5,22,23) -49.9088 calculate D2E/DX2 analytically ! ! D50 D(10,5,22,18) -51.6565 calculate D2E/DX2 analytically ! ! D51 D(10,5,22,20) 64.9021 calculate D2E/DX2 analytically ! ! D52 D(10,5,22,23) -166.6023 calculate D2E/DX2 analytically ! ! D53 D(1,7,8,17) 101.439 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,17) -142.8435 calculate D2E/DX2 analytically ! ! D55 D(10,7,8,17) -24.1326 calculate D2E/DX2 analytically ! ! D56 D(1,7,10,5) 0.0229 calculate D2E/DX2 analytically ! ! D57 D(1,7,10,11) -123.742 calculate D2E/DX2 analytically ! ! D58 D(1,7,10,12) 119.722 calculate D2E/DX2 analytically ! ! D59 D(8,7,10,5) 123.7888 calculate D2E/DX2 analytically ! ! D60 D(8,7,10,11) 0.0239 calculate D2E/DX2 analytically ! ! D61 D(8,7,10,12) -116.5122 calculate D2E/DX2 analytically ! ! D62 D(9,7,10,5) -119.6724 calculate D2E/DX2 analytically ! ! D63 D(9,7,10,11) 116.5627 calculate D2E/DX2 analytically ! ! D64 D(9,7,10,12) 0.0267 calculate D2E/DX2 analytically ! ! D65 D(7,8,17,11) 26.0751 calculate D2E/DX2 analytically ! ! D66 D(7,8,17,15) -72.5723 calculate D2E/DX2 analytically ! ! D67 D(5,10,11,17) -101.4737 calculate D2E/DX2 analytically ! ! D68 D(7,10,11,17) 24.0964 calculate D2E/DX2 analytically ! ! D69 D(12,10,11,17) 142.8056 calculate D2E/DX2 analytically ! ! D70 D(10,11,17,8) -26.059 calculate D2E/DX2 analytically ! ! D71 D(10,11,17,15) 72.5981 calculate D2E/DX2 analytically ! ! D72 D(16,15,17,8) -148.6809 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,11) 148.6762 calculate D2E/DX2 analytically ! ! D74 D(18,15,17,8) 90.3017 calculate D2E/DX2 analytically ! ! D75 D(18,15,17,11) 27.6588 calculate D2E/DX2 analytically ! ! D76 D(19,15,17,8) -27.6582 calculate D2E/DX2 analytically ! ! D77 D(19,15,17,11) -90.3011 calculate D2E/DX2 analytically ! ! D78 D(16,15,18,22) 128.3517 calculate D2E/DX2 analytically ! ! D79 D(17,15,18,22) -110.4664 calculate D2E/DX2 analytically ! ! D80 D(19,15,18,22) 9.0315 calculate D2E/DX2 analytically ! ! D81 D(16,15,19,20) -128.3582 calculate D2E/DX2 analytically ! ! D82 D(17,15,19,20) 110.4562 calculate D2E/DX2 analytically ! ! D83 D(18,15,19,20) -9.0396 calculate D2E/DX2 analytically ! ! D84 D(15,18,22,5) 109.461 calculate D2E/DX2 analytically ! ! D85 D(15,18,22,20) -5.633 calculate D2E/DX2 analytically ! ! D86 D(15,18,22,23) -154.4477 calculate D2E/DX2 analytically ! ! D87 D(15,19,20,1) -109.4623 calculate D2E/DX2 analytically ! ! D88 D(15,19,20,21) 154.4111 calculate D2E/DX2 analytically ! ! D89 D(15,19,20,22) 5.6542 calculate D2E/DX2 analytically ! ! D90 D(1,20,22,5) -0.0014 calculate D2E/DX2 analytically ! ! D91 D(1,20,22,18) 115.1439 calculate D2E/DX2 analytically ! ! D92 D(1,20,22,23) -101.1484 calculate D2E/DX2 analytically ! ! D93 D(19,20,22,5) -115.1585 calculate D2E/DX2 analytically ! ! D94 D(19,20,22,18) -0.0132 calculate D2E/DX2 analytically ! ! D95 D(19,20,22,23) 143.6944 calculate D2E/DX2 analytically ! ! D96 D(21,20,22,5) 101.1983 calculate D2E/DX2 analytically ! ! D97 D(21,20,22,18) -143.6564 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,23) 0.0512 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.456333 -0.458580 0.015368 2 1 0 -3.353994 -1.538740 -0.078737 3 6 0 -4.398861 0.202044 -0.757942 4 6 0 -4.399005 1.609800 -0.757697 5 6 0 -3.456883 2.270473 0.015969 6 1 0 -3.354612 3.350650 -0.077978 7 6 0 -3.010064 0.126701 1.339724 8 1 0 -2.027252 -0.277741 1.605623 9 1 0 -3.699823 -0.236239 2.114360 10 6 0 -3.010080 1.684860 1.339953 11 1 0 -2.027161 2.089261 1.605563 12 1 0 -3.699493 2.047551 2.115024 13 1 0 -4.964366 -0.338403 -1.514586 14 1 0 -4.964628 2.150379 -1.514166 15 6 0 0.151300 0.905787 0.233934 16 1 0 1.227930 0.905810 0.018357 17 1 0 -0.015582 0.905710 1.319845 18 8 0 -0.457389 2.053868 -0.349773 19 8 0 -0.457435 -0.242113 -0.350008 20 6 0 -1.540868 0.211363 -1.098927 21 1 0 -1.820569 -0.438388 -1.911410 22 6 0 -1.540651 1.600580 -1.098879 23 1 0 -1.820810 2.250703 -1.910877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089071 0.000000 3 C 1.386647 2.140886 0.000000 4 C 2.400928 3.386198 1.407756 0.000000 5 C 2.729053 3.811779 2.400971 1.386594 0.000000 6 H 3.811731 4.889390 3.386226 2.140872 1.089067 7 C 1.515133 2.214501 2.516870 2.920259 2.558854 8 H 2.145667 2.487455 3.382479 3.843606 3.326296 9 H 2.124733 2.574060 2.988455 3.485029 3.278090 10 C 2.558906 3.538722 2.920380 2.516919 1.515094 11 H 3.326071 4.214231 3.843528 3.382384 2.145635 12 H 3.278472 4.218227 3.485534 2.988891 2.124755 13 H 2.151596 2.468961 1.088296 2.165181 3.379547 14 H 3.379511 4.273663 2.165173 1.088301 2.151518 15 C 3.863195 4.284922 4.709887 4.710015 3.863789 16 H 4.878923 5.194158 5.723522 5.723658 4.879527 17 H 3.924501 4.367649 4.901579 4.901665 3.924949 18 O 3.929298 4.622836 4.373906 3.987472 3.029464 19 O 3.028819 3.185103 3.987296 4.373987 3.929849 20 C 2.315055 2.718652 2.878277 3.200158 3.025565 21 H 2.527569 2.630752 2.896244 3.489191 3.705434 22 C 3.025148 3.766195 3.200235 2.878658 2.315942 23 H 3.704803 4.479650 3.488927 2.896147 2.527818 6 7 8 9 10 6 H 0.000000 7 C 3.538706 0.000000 8 H 4.214454 1.095535 0.000000 9 H 4.217972 1.098888 1.748723 0.000000 10 C 2.214517 1.558159 2.210958 2.183134 0.000000 11 H 2.487476 2.210975 2.367003 2.909403 1.095545 12 H 2.574154 2.183132 2.909100 2.283790 1.098895 13 H 4.273671 3.490373 4.285560 3.844314 4.007645 14 H 2.468894 4.007528 4.925143 4.523481 3.490410 15 C 4.285565 3.438599 2.833436 4.435242 3.438685 16 H 5.194826 4.507063 3.810042 5.475423 4.507135 17 H 4.368153 3.094215 2.351391 3.938138 3.094268 18 O 3.185816 3.617253 3.424098 4.672251 3.083435 19 O 4.623374 3.083364 2.508005 4.072619 3.617345 20 C 3.766581 2.848284 2.791126 3.897005 3.205919 21 H 4.480131 3.507720 3.526762 4.447391 4.061339 22 C 2.719456 3.205975 3.328544 4.284954 2.848547 23 H 2.630961 4.061048 4.336061 5.090983 3.507483 11 12 13 14 15 11 H 0.000000 12 H 1.748709 0.000000 13 H 4.925043 4.524019 0.000000 14 H 4.285459 3.844758 2.488782 0.000000 15 C 2.833314 4.435170 5.547555 5.547755 0.000000 16 H 3.809908 5.475316 6.499424 6.499643 1.098001 17 H 2.351356 3.937932 5.837146 5.837283 1.098660 18 O 2.507743 4.072653 5.233793 4.656214 1.424538 19 O 3.423974 4.672246 4.655958 5.233935 1.424506 20 C 3.328250 4.284943 3.492184 3.956556 2.263223 21 H 4.335988 5.091406 3.170319 4.092019 3.208983 22 C 2.790968 3.897377 3.956550 3.492615 2.263145 23 H 3.526187 4.447314 4.091755 3.170337 3.209086 16 17 18 19 20 16 H 0.000000 17 H 1.800054 0.000000 18 O 2.072162 2.073906 0.000000 19 O 2.072167 2.073919 2.295981 0.000000 20 C 3.065424 2.942631 2.264947 1.392964 0.000000 21 H 3.850223 3.937713 3.241652 2.081979 1.077282 22 C 3.065284 2.942602 1.392870 2.264880 1.389217 23 H 3.850389 3.937692 2.081996 3.241795 2.212812 21 22 23 21 H 0.000000 22 C 2.212680 0.000000 23 H 2.689091 1.077260 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 1.193621 1.364509 0.078505 2 1 0 1.088083 2.444703 -0.011583 3 6 0 2.109453 0.704315 -0.726595 4 6 0 2.109697 -0.703442 -0.727003 5 6 0 1.194369 -1.364544 0.077832 6 1 0 1.089044 -2.444686 -0.013092 7 6 0 0.792512 0.778586 1.416950 8 1 0 -0.180754 1.182828 1.716178 9 1 0 1.508095 1.141228 2.167941 10 6 0 0.792637 -0.779572 1.416462 11 1 0 -0.180693 -1.184174 1.715032 12 1 0 1.507935 -1.142563 2.167566 13 1 0 2.648965 1.245153 -1.501714 14 1 0 2.649403 -1.243629 -1.502447 15 6 0 -2.404448 -0.000248 0.418536 16 1 0 -3.487763 -0.000259 0.239556 17 1 0 -2.200873 -0.000654 1.498170 18 8 0 -1.815808 -1.148013 -0.185985 19 8 0 -1.815919 1.147967 -0.185165 20 6 0 -0.758450 0.694922 -0.970567 21 1 0 -0.506477 1.345066 -1.791760 22 6 0 -0.758575 -0.694295 -0.971150 23 1 0 -0.506043 -1.344024 -1.792472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100564 1.0126955 0.9486293 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.255616744094 2.578547616997 0.148352846183 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.255616744094 2.578547616997 0.148352846183 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.255616744094 2.578547616997 0.148352846183 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.255616744094 2.578547616997 0.148352846183 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.056178634986 4.619819723226 -0.021888383143 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.056178634986 4.619819723226 -0.021888383143 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 3.986289361082 1.330961604092 -1.373065251321 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 3.986289361082 1.330961604092 -1.373065251321 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 3.986289361082 1.330961604092 -1.373065251321 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 3.986289361082 1.330961604092 -1.373065251321 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 3.986748801618 -1.329311803589 -1.373836202367 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 12 SP 3 bf 34 - 37 3.986748801618 -1.329311803589 -1.373836202367 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 13 SP 1 bf 38 - 41 3.986748801618 -1.329311803589 -1.373836202367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 3.986748801618 -1.329311803589 -1.373836202367 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 2.257029712789 -2.578614945182 0.147082068302 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 2.257029712789 -2.578614945182 0.147082068302 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 2.257029712789 -2.578614945182 0.147082068302 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 2.257029712789 -2.578614945182 0.147082068302 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 2.057994927036 -4.619787853381 -0.024740796565 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 2.057994927036 -4.619787853381 -0.024740796565 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.497631139566 1.471314618255 2.677647855673 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.497631139566 1.471314618255 2.677647855673 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.497631139566 1.471314618255 2.677647855673 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.497631139566 1.471314618255 2.677647855673 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.341575426438 2.235221476260 3.243106595525 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.341575426438 2.235221476260 3.243106595525 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.849886611664 2.156607895200 4.096814683013 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 2.849886611664 2.156607895200 4.096814683013 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.497866837686 -1.473178481750 2.676725406844 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.497866837686 -1.473178481750 2.676725406844 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.497866837686 -1.473178481750 2.676725406844 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.497866837686 -1.473178481750 2.676725406844 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.341460291638 -2.237765050478 3.240941383239 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.341460291638 -2.237765050478 3.240941383239 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.849584977444 -2.159130434050 4.096105955157 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.849584977444 -2.159130434050 4.096105955157 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.005819191973 2.352997659878 -2.837828017202 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.005819191973 2.352997659878 -2.837828017202 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.006646597508 -2.350117731920 -2.839214187869 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.006646597508 -2.350117731920 -2.839214187869 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.543747423724 -0.000468262381 0.790918576300 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.543747423724 -0.000468262381 0.790918576300 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.543747423724 -0.000468262381 0.790918576300 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.543747423724 -0.000468262381 0.790918576300 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -6.590917289775 -0.000490273717 0.452695764686 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -6.590917289775 -0.000490273717 0.452695764686 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 -4.159047245763 -0.001236759072 2.831131604917 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 -4.159047245763 -0.001236759072 2.831131604917 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 -3.431380456047 -2.169430569186 -0.351460570501 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 50 SP 3 bf 127 - 130 -3.431380456047 -2.169430569186 -0.351460570501 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 51 SP 1 bf 131 - 134 -3.431380456047 -2.169430569186 -0.351460570501 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 -3.431380456047 -2.169430569186 -0.351460570501 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431590265938 2.169344086407 -0.349911094187 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.431590265938 2.169344086407 -0.349911094187 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.431590265938 2.169344086407 -0.349911094187 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431590265938 2.169344086407 -0.349911094187 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -1.433262739634 1.313211926941 -1.834106570062 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 -1.433262739634 1.313211926941 -1.834106570062 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 -1.433262739634 1.313211926941 -1.834106570062 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -1.433262739634 1.313211926941 -1.834106570062 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -0.957102486048 2.541806867541 -3.385936556406 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -0.957102486048 2.541806867541 -3.385936556406 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -1.433499022779 -1.312028292498 -1.835207545897 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 64 SP 3 bf 174 - 177 -1.433499022779 -1.312028292498 -1.835207545897 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 65 SP 1 bf 178 - 181 -1.433499022779 -1.312028292498 -1.835207545897 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -1.433499022779 -1.312028292498 -1.835207545897 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.956282889250 -2.539837542568 -3.387281829785 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -0.956282889250 -2.539837542568 -3.387281829785 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5231288304 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668962 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.76D-13 9.69D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.40D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23612 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47795 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25129 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43860 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63997 1.66108 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01935 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30953 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10568 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 2 2S 0.00004 -0.00014 0.00012 -0.00041 -0.00085 3 2PX -0.00002 -0.00002 -0.00003 0.00010 0.00008 4 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 5 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 6 3S -0.00047 0.00105 -0.00079 0.00147 0.00369 7 3PX 0.00009 0.00009 0.00019 -0.00090 -0.00076 8 3PY 0.00025 -0.00042 0.00067 -0.00036 -0.00137 9 3PZ -0.00017 -0.00017 -0.00037 0.00000 -0.00002 10 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 11 4YY 0.00000 -0.00002 0.00004 -0.00020 -0.00028 12 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 13 4XY -0.00001 -0.00002 -0.00002 0.00007 0.00010 14 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 15 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 16 2 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 17 2S -0.00006 0.00008 -0.00025 -0.00007 0.00001 18 3 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 19 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 20 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 21 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 22 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 23 3S 0.00046 -0.00108 0.00019 0.00041 -0.00110 24 3PX -0.00020 0.00042 -0.00024 0.00002 0.00054 25 3PY -0.00025 0.00008 -0.00025 0.00017 0.00035 26 3PZ 0.00017 -0.00023 0.00019 -0.00006 -0.00056 27 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 28 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 29 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 30 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 31 4XZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 32 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 33 4 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 34 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 35 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 36 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 37 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 38 3S -0.00112 0.00033 0.00019 0.00040 0.00110 39 3PX 0.00044 -0.00015 -0.00024 0.00002 -0.00054 40 3PY -0.00011 0.00024 0.00025 -0.00017 0.00035 41 3PZ -0.00025 0.00014 0.00019 -0.00007 0.00056 42 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 43 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 44 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 45 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 46 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 47 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 48 5 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 49 2S -0.00015 0.00003 0.00012 -0.00041 0.00085 50 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 51 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 52 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 53 3S 0.00110 -0.00034 -0.00079 0.00149 -0.00368 54 3PX 0.00008 0.00010 0.00019 -0.00090 0.00075 55 3PY 0.00045 -0.00020 -0.00067 0.00037 -0.00137 56 3PZ -0.00014 -0.00019 -0.00037 0.00000 0.00002 57 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 58 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 59 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 60 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 61 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 62 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 63 6 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 64 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 65 7 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 66 2S -0.00005 -0.00002 -0.00005 -0.00012 -0.00029 67 2PX 0.00002 -0.00002 0.00006 0.00013 0.00015 68 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 69 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 70 3S 0.00050 0.00001 0.00051 -0.00023 0.00028 71 3PX -0.00005 -0.00011 -0.00002 -0.00053 -0.00141 72 3PY -0.00008 0.00018 0.00001 -0.00019 -0.00084 73 3PZ -0.00028 0.00036 -0.00041 -0.00026 -0.00056 74 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 75 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 76 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 77 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 78 4XZ -0.00001 0.00003 -0.00003 -0.00001 -0.00003 79 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 80 8 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 81 2S 0.00002 -0.00045 0.00010 -0.00027 -0.00023 82 9 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 83 2S 0.00007 -0.00010 0.00012 0.00049 0.00083 84 10 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 85 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 86 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 87 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 88 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 89 3S -0.00005 0.00049 0.00051 -0.00023 -0.00029 90 3PX -0.00011 -0.00006 -0.00001 -0.00054 0.00141 91 3PY -0.00019 0.00006 -0.00001 0.00019 -0.00084 92 3PZ 0.00039 -0.00024 -0.00041 -0.00027 0.00056 93 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 94 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 95 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 96 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 97 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 98 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 99 11 H 1S 0.00009 -0.00003 -0.00007 -0.00005 0.00018 100 2S -0.00044 -0.00004 0.00010 -0.00027 0.00023 101 12 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 102 2S -0.00011 0.00005 0.00012 0.00049 -0.00082 103 13 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 104 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 105 14 H 1S 0.00001 0.00001 0.00003 0.00001 0.00002 106 2S -0.00007 0.00007 0.00012 -0.00020 0.00028 107 15 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 108 2S 0.00023 0.00026 0.04864 -0.00058 0.00000 109 2PX 0.00011 0.00012 0.00077 0.00008 0.00000 110 2PY -0.00032 0.00028 0.00000 0.00000 -0.00008 111 2PZ -0.00014 -0.00015 -0.00066 -0.00010 0.00000 112 3S -0.00190 -0.00214 -0.01350 0.00274 0.00001 113 3PX -0.00028 -0.00032 -0.00060 0.00136 0.00001 114 3PY 0.00085 -0.00075 0.00000 0.00000 -0.00025 115 3PZ 0.00039 0.00043 -0.00001 -0.00099 0.00000 116 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 117 4YY 0.00026 0.00029 -0.00875 0.00003 0.00000 118 4ZZ 0.00007 0.00008 -0.00878 0.00002 0.00000 119 4XY -0.00010 0.00009 0.00000 0.00000 0.00002 120 4XZ -0.00006 -0.00007 -0.00006 -0.00025 0.00000 121 4YZ 0.00012 -0.00011 0.00000 0.00000 -0.00003 122 16 H 1S 0.00012 0.00013 -0.00018 -0.00007 0.00000 123 2S 0.00009 0.00010 0.00240 0.00015 0.00000 124 17 H 1S 0.00008 0.00008 -0.00007 -0.00013 0.00000 125 2S 0.00011 0.00012 0.00276 -0.00005 0.00000 126 18 O 1S 0.99093 0.05932 -0.00007 -0.00003 0.00014 127 2S 0.02568 0.00160 0.00001 0.00009 0.00035 128 2PX 0.00026 0.00001 0.00009 -0.00008 0.00006 129 2PY 0.00088 0.00003 0.00000 0.00004 0.00003 130 2PZ -0.00010 0.00001 -0.00006 0.00006 -0.00002 131 3S 0.01318 0.00060 0.00114 0.00001 -0.00351 132 3PX 0.00036 -0.00009 -0.00053 0.00028 -0.00045 133 3PY 0.00037 0.00012 -0.00039 -0.00072 -0.00032 134 3PZ -0.00015 -0.00001 0.00039 -0.00014 -0.00008 135 4XX -0.00821 -0.00047 -0.00010 -0.00015 0.00038 136 4YY -0.00829 -0.00054 -0.00050 -0.00004 0.00038 137 4ZZ -0.00821 -0.00047 -0.00002 -0.00008 0.00034 138 4XY 0.00001 -0.00001 0.00016 -0.00009 0.00017 139 4XZ 0.00004 0.00002 0.00020 0.00032 -0.00037 140 4YZ -0.00002 0.00000 -0.00020 0.00004 -0.00013 141 19 O 1S -0.05931 0.99093 -0.00007 -0.00003 -0.00014 142 2S -0.00147 0.02569 0.00001 0.00009 -0.00035 143 2PX -0.00002 0.00026 0.00009 -0.00008 -0.00006 144 2PY 0.00007 -0.00088 0.00000 -0.00004 0.00003 145 2PZ 0.00002 -0.00010 -0.00006 0.00006 0.00002 146 3S -0.00098 0.01316 0.00114 -0.00001 0.00352 147 3PX -0.00013 0.00035 -0.00053 0.00028 0.00045 148 3PY -0.00007 -0.00038 0.00039 0.00072 -0.00031 149 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00008 150 4XX 0.00051 -0.00820 -0.00010 -0.00015 -0.00038 151 4YY 0.00046 -0.00829 -0.00050 -0.00004 -0.00038 152 4ZZ 0.00051 -0.00821 -0.00002 -0.00008 -0.00034 153 4XY 0.00001 -0.00001 -0.00016 0.00009 0.00017 154 4XZ 0.00002 0.00004 0.00020 0.00032 0.00038 155 4YZ 0.00000 0.00002 0.00020 -0.00004 -0.00013 156 20 C 1S -0.00001 0.00001 -0.00012 0.69948 0.70491 157 2S 0.00004 0.00031 -0.00038 0.03447 0.03573 158 2PX 0.00006 -0.00026 -0.00006 -0.00041 -0.00036 159 2PY 0.00001 0.00015 0.00014 0.00024 -0.00010 160 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 161 3S 0.00041 -0.00222 0.00089 -0.00709 -0.01902 162 3PX -0.00045 0.00101 -0.00066 -0.00005 0.00024 163 3PY -0.00002 -0.00064 -0.00057 -0.00049 0.00480 164 3PZ 0.00048 -0.00084 0.00080 -0.00079 -0.00265 165 4XX -0.00004 0.00012 0.00007 -0.00637 -0.00614 166 4YY -0.00011 0.00010 -0.00003 -0.00643 -0.00592 167 4ZZ -0.00004 0.00005 -0.00003 -0.00632 -0.00607 168 4XY -0.00002 -0.00008 0.00004 -0.00009 0.00002 169 4XZ 0.00002 -0.00007 -0.00018 -0.00019 -0.00019 170 4YZ 0.00002 0.00007 0.00000 -0.00007 -0.00001 171 21 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 172 2S 0.00011 0.00004 0.00039 0.00139 0.00071 173 22 C 1S 0.00001 -0.00001 -0.00012 0.70457 -0.69982 174 2S 0.00030 0.00008 -0.00038 0.03473 -0.03548 175 2PX -0.00026 0.00003 -0.00006 -0.00041 0.00036 176 2PY -0.00015 -0.00003 -0.00014 -0.00024 -0.00010 177 2PZ 0.00021 -0.00002 0.00002 0.00061 -0.00067 178 3S -0.00225 0.00014 0.00089 -0.00722 0.01896 179 3PX 0.00106 -0.00033 -0.00066 -0.00005 -0.00024 180 3PY 0.00064 0.00009 0.00057 0.00046 0.00480 181 3PZ -0.00089 0.00037 0.00081 -0.00081 0.00264 182 4XX 0.00012 -0.00003 0.00007 -0.00641 0.00609 183 4YY 0.00011 -0.00010 -0.00003 -0.00647 0.00587 184 4ZZ 0.00006 -0.00003 -0.00003 -0.00637 0.00602 185 4XY 0.00008 0.00003 -0.00004 0.00009 0.00002 186 4XZ -0.00007 0.00001 -0.00018 -0.00019 0.00019 187 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 188 23 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 189 2S 0.00003 0.00012 0.00039 0.00140 -0.00070 6 7 8 9 10 O O O O O Eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 1 1 C 1S 0.88417 0.45169 -0.01391 -0.01384 -0.01217 2 2S 0.04554 0.02220 -0.00083 -0.00073 -0.00082 3 2PX -0.00033 -0.00001 0.00001 -0.00004 -0.00019 4 2PY -0.00053 0.00005 0.00005 -0.00002 0.00009 5 2PZ 0.00004 -0.00002 -0.00012 0.00008 0.00010 6 3S -0.02487 -0.00513 0.00284 0.00392 0.00244 7 3PX -0.00030 0.00030 -0.00061 -0.00047 0.00091 8 3PY 0.00668 -0.00098 -0.00038 -0.00097 -0.00058 9 3PZ -0.00040 0.00008 0.00167 0.00178 -0.00082 10 4XX -0.00764 -0.00426 -0.00001 0.00007 -0.00002 11 4YY -0.00748 -0.00410 0.00008 0.00004 0.00009 12 4ZZ -0.00766 -0.00418 -0.00013 -0.00010 0.00000 13 4XY -0.00007 -0.00008 -0.00003 -0.00007 0.00003 14 4XZ -0.00009 -0.00014 0.00004 0.00002 0.00008 15 4YZ 0.00004 0.00002 0.00006 0.00003 -0.00001 16 2 H 1S -0.00023 -0.00005 -0.00011 -0.00006 -0.00004 17 2S 0.00076 0.00153 -0.00002 -0.00006 0.00008 18 3 C 1S 0.01490 0.00788 -0.00068 -0.00057 0.69227 19 2S 0.00014 0.00016 -0.00022 -0.00022 0.03437 20 2PX 0.00004 0.00012 0.00005 0.00008 -0.00023 21 2PY -0.00016 -0.00002 0.00007 -0.00004 0.00014 22 2PZ -0.00017 -0.00011 -0.00010 -0.00007 -0.00002 23 3S 0.01122 -0.00021 0.00052 0.00042 -0.00739 24 3PX -0.00419 0.00011 -0.00034 -0.00050 0.00089 25 3PY -0.00089 0.00074 0.00003 0.00006 -0.00072 26 3PZ 0.00443 -0.00028 0.00032 0.00030 -0.00039 27 4XX -0.00028 -0.00015 -0.00007 -0.00004 -0.00663 28 4YY -0.00035 -0.00011 -0.00002 -0.00003 -0.00668 29 4ZZ -0.00032 -0.00017 -0.00004 -0.00003 -0.00656 30 4XY 0.00013 0.00009 -0.00007 -0.00002 0.00000 31 4XZ 0.00004 0.00002 -0.00005 -0.00004 -0.00011 32 4YZ -0.00011 -0.00006 0.00000 -0.00005 -0.00001 33 4 C 1S -0.00748 0.01515 -0.00068 0.00056 0.71119 34 2S -0.00002 0.00021 -0.00022 0.00022 0.03533 35 2PX 0.00004 0.00012 0.00005 -0.00008 -0.00024 36 2PY -0.00012 0.00011 -0.00007 -0.00004 -0.00013 37 2PZ 0.00007 -0.00019 -0.00011 0.00007 -0.00002 38 3S -0.00921 0.00640 0.00052 -0.00042 -0.00785 39 3PX 0.00346 -0.00236 -0.00034 0.00050 0.00095 40 3PY -0.00115 -0.00008 -0.00003 0.00006 0.00063 41 3PZ -0.00376 0.00237 0.00033 -0.00030 -0.00044 42 4XX 0.00014 -0.00029 -0.00007 0.00004 -0.00680 43 4YY 0.00022 -0.00030 -0.00002 0.00003 -0.00685 44 4ZZ 0.00015 -0.00033 -0.00004 0.00003 -0.00673 45 4XY 0.00005 -0.00015 0.00007 -0.00002 0.00001 46 4XZ -0.00003 0.00004 -0.00005 0.00004 -0.00011 47 4YZ -0.00006 0.00011 0.00000 -0.00005 0.00001 48 5 C 1S -0.45207 0.88397 -0.01405 0.01378 -0.01252 49 2S -0.02391 0.04467 -0.00083 0.00072 -0.00084 50 2PX 0.00026 -0.00020 0.00001 0.00004 -0.00019 51 2PY -0.00046 0.00027 -0.00005 -0.00002 -0.00009 52 2PZ -0.00005 0.00001 -0.00012 -0.00008 0.00010 53 3S 0.01715 -0.01872 0.00287 -0.00390 0.00257 54 3PX 0.00042 0.00007 -0.00061 0.00047 0.00094 55 3PY 0.00599 -0.00312 0.00039 -0.00097 0.00063 56 3PZ 0.00037 -0.00017 0.00168 -0.00177 -0.00084 57 4XX 0.00370 -0.00793 -0.00001 -0.00007 -0.00002 58 4YY 0.00366 -0.00771 0.00008 -0.00004 0.00009 59 4ZZ 0.00376 -0.00788 -0.00013 0.00010 0.00000 60 4XY -0.00001 0.00010 0.00003 -0.00006 -0.00003 61 4XZ -0.00001 -0.00016 0.00004 -0.00002 0.00008 62 4YZ 0.00002 -0.00004 -0.00006 0.00003 0.00001 63 6 H 1S 0.00016 -0.00018 -0.00011 0.00006 -0.00004 64 2S 0.00028 0.00168 -0.00002 0.00006 0.00009 65 7 C 1S 0.01724 0.00894 0.69941 0.70479 0.00036 66 2S 0.00048 0.00037 0.03517 0.03616 -0.00014 67 2PX -0.00011 0.00000 -0.00001 -0.00002 -0.00010 68 2PY -0.00007 0.00002 0.00003 -0.00003 0.00004 69 2PZ -0.00020 0.00012 -0.00014 -0.00020 0.00004 70 3S 0.00804 0.00032 -0.01061 -0.01976 0.00035 71 3PX 0.00215 -0.00029 0.00002 0.00000 0.00036 72 3PY -0.00023 0.00051 -0.00122 0.00267 0.00002 73 3PZ -0.00327 -0.00028 0.00085 0.00192 -0.00019 74 4XX -0.00022 -0.00017 -0.00625 -0.00603 -0.00007 75 4YY -0.00028 -0.00017 -0.00661 -0.00600 -0.00005 76 4ZZ -0.00028 -0.00025 -0.00634 -0.00613 0.00000 77 4XY -0.00005 -0.00002 0.00000 0.00000 0.00001 78 4XZ 0.00009 0.00004 0.00003 0.00004 -0.00004 79 4YZ 0.00020 0.00011 0.00006 -0.00005 -0.00002 80 8 H 1S -0.00015 -0.00005 -0.00010 0.00031 0.00001 81 2S 0.00060 -0.00009 0.00219 0.00212 0.00030 82 9 H 1S -0.00041 0.00000 -0.00009 0.00020 -0.00005 83 2S -0.00008 0.00017 0.00177 0.00178 -0.00013 84 10 C 1S -0.00876 0.01739 0.70454 -0.69966 0.00037 85 2S -0.00017 0.00059 0.03543 -0.03590 -0.00015 86 2PX 0.00009 -0.00007 -0.00001 0.00002 -0.00010 87 2PY -0.00007 0.00003 -0.00003 -0.00003 -0.00004 88 2PZ 0.00023 -0.00002 -0.00014 0.00020 0.00004 89 3S -0.00633 0.00496 -0.01076 0.01969 0.00034 90 3PX -0.00191 0.00102 0.00002 0.00000 0.00037 91 3PY -0.00048 -0.00028 0.00120 0.00268 -0.00002 92 3PZ 0.00249 -0.00214 0.00086 -0.00191 -0.00019 93 4XX 0.00008 -0.00027 -0.00630 0.00599 -0.00007 94 4YY 0.00012 -0.00030 -0.00666 0.00595 -0.00005 95 4ZZ 0.00008 -0.00037 -0.00639 0.00609 0.00000 96 4XY -0.00003 0.00005 0.00000 0.00000 -0.00001 97 4XZ -0.00005 0.00008 0.00003 -0.00004 -0.00004 98 4YZ 0.00010 -0.00020 -0.00006 -0.00005 0.00002 99 11 H 1S 0.00009 -0.00013 -0.00010 -0.00031 0.00001 100 2S -0.00054 0.00028 0.00221 -0.00211 0.00031 101 12 H 1S 0.00034 -0.00024 -0.00009 -0.00020 -0.00005 102 2S 0.00017 0.00009 0.00178 -0.00177 -0.00014 103 13 H 1S 0.00004 -0.00009 0.00001 0.00001 -0.00031 104 2S 0.00117 -0.00006 0.00026 0.00024 0.00134 105 14 H 1S -0.00008 -0.00005 0.00001 -0.00001 -0.00031 106 2S -0.00099 0.00064 0.00026 -0.00024 0.00136 107 15 C 1S 0.00001 0.00002 0.00000 0.00000 -0.00001 108 2S 0.00006 0.00017 -0.00003 0.00000 -0.00008 109 2PX 0.00003 0.00010 -0.00002 0.00000 0.00000 110 2PY 0.00011 -0.00004 0.00000 0.00002 0.00000 111 2PZ 0.00002 0.00006 -0.00010 0.00000 0.00003 112 3S -0.00027 -0.00083 0.00104 0.00000 0.00030 113 3PX -0.00020 -0.00062 0.00041 0.00000 0.00000 114 3PY -0.00023 0.00007 0.00000 -0.00026 0.00000 115 3PZ -0.00006 -0.00018 0.00032 0.00000 -0.00006 116 4XX 0.00002 0.00006 -0.00007 0.00000 -0.00002 117 4YY 0.00000 0.00001 0.00003 0.00000 0.00001 118 4ZZ 0.00002 0.00006 -0.00001 0.00000 -0.00004 119 4XY 0.00004 -0.00001 0.00000 -0.00003 0.00000 120 4XZ 0.00001 0.00003 -0.00001 0.00000 0.00000 121 4YZ 0.00004 -0.00001 0.00000 0.00002 0.00000 122 16 H 1S -0.00001 -0.00002 -0.00002 0.00000 -0.00001 123 2S -0.00008 -0.00024 0.00013 0.00000 -0.00005 124 17 H 1S 0.00003 0.00009 -0.00004 0.00000 0.00001 125 2S 0.00010 0.00030 -0.00076 0.00000 -0.00006 126 18 O 1S -0.00009 0.00006 0.00006 -0.00003 -0.00004 127 2S -0.00044 0.00029 0.00028 -0.00016 -0.00020 128 2PX -0.00006 0.00006 0.00001 0.00002 0.00000 129 2PY -0.00002 0.00001 0.00002 0.00003 -0.00001 130 2PZ -0.00003 -0.00002 0.00002 0.00001 0.00003 131 3S 0.00270 -0.00166 -0.00150 0.00145 0.00105 132 3PX 0.00109 -0.00086 -0.00023 0.00052 0.00030 133 3PY 0.00049 -0.00006 -0.00044 0.00020 0.00016 134 3PZ -0.00012 0.00031 -0.00014 -0.00022 -0.00032 135 4XX -0.00011 0.00006 0.00016 0.00001 -0.00008 136 4YY -0.00027 0.00019 0.00011 -0.00007 -0.00012 137 4ZZ -0.00030 0.00023 0.00019 -0.00006 -0.00010 138 4XY 0.00006 -0.00003 -0.00004 0.00004 0.00004 139 4XZ -0.00001 0.00002 0.00000 0.00002 -0.00006 140 4YZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 141 19 O 1S 0.00011 0.00000 0.00006 0.00003 -0.00004 142 2S 0.00052 -0.00002 0.00028 0.00016 -0.00019 143 2PX 0.00008 0.00001 0.00001 -0.00002 0.00000 144 2PY -0.00002 0.00001 -0.00002 0.00003 0.00001 145 2PZ 0.00001 -0.00003 0.00002 -0.00001 0.00003 146 3S -0.00316 0.00024 -0.00149 -0.00146 0.00100 147 3PX -0.00139 -0.00005 -0.00023 -0.00053 0.00028 148 3PY 0.00043 -0.00024 0.00044 0.00020 -0.00015 149 3PZ 0.00029 0.00018 -0.00015 0.00022 -0.00031 150 4XX 0.00012 -0.00001 0.00016 -0.00001 -0.00008 151 4YY 0.00033 0.00000 0.00011 0.00007 -0.00011 152 4ZZ 0.00038 0.00002 0.00019 0.00006 -0.00009 153 4XY 0.00006 -0.00001 0.00004 0.00004 -0.00004 154 4XZ 0.00002 0.00001 0.00000 -0.00002 -0.00005 155 4YZ 0.00001 0.00001 0.00001 -0.00004 0.00004 156 20 C 1S -0.00022 -0.00004 0.00002 -0.00002 0.00002 157 2S -0.00139 -0.00016 -0.00013 -0.00039 -0.00005 158 2PX -0.00022 -0.00003 -0.00004 -0.00004 -0.00014 159 2PY -0.00007 0.00007 0.00016 -0.00001 0.00000 160 2PZ -0.00007 -0.00001 -0.00015 -0.00021 -0.00001 161 3S 0.00955 -0.00051 0.00023 0.00368 -0.00013 162 3PX 0.00102 0.00022 -0.00033 -0.00112 0.00078 163 3PY -0.00170 0.00116 -0.00049 -0.00201 -0.00015 164 3PZ 0.00322 -0.00034 0.00080 0.00242 -0.00037 165 4XX -0.00005 -0.00001 -0.00012 -0.00011 -0.00014 166 4YY -0.00029 -0.00007 -0.00008 -0.00005 -0.00006 167 4ZZ -0.00027 -0.00008 -0.00008 -0.00012 -0.00013 168 4XY -0.00003 0.00008 -0.00002 -0.00005 0.00006 169 4XZ 0.00005 0.00005 -0.00005 -0.00009 0.00008 170 4YZ -0.00002 0.00006 0.00006 -0.00004 -0.00006 171 21 H 1S -0.00025 -0.00007 0.00008 0.00014 -0.00011 172 2S 0.00029 -0.00039 0.00057 0.00118 -0.00006 173 22 C 1S 0.00015 -0.00016 0.00002 0.00002 0.00002 174 2S 0.00103 -0.00094 -0.00014 0.00039 -0.00005 175 2PX 0.00016 -0.00016 -0.00004 0.00004 -0.00015 176 2PY -0.00010 -0.00001 -0.00016 -0.00001 0.00001 177 2PZ 0.00005 -0.00005 -0.00016 0.00021 0.00000 178 3S -0.00803 0.00518 0.00025 -0.00367 -0.00015 179 3PX -0.00070 0.00077 -0.00034 0.00111 0.00082 180 3PY -0.00206 0.00005 0.00050 -0.00201 0.00015 181 3PZ -0.00281 0.00161 0.00082 -0.00242 -0.00040 182 4XX 0.00004 -0.00004 -0.00012 0.00011 -0.00014 183 4YY 0.00019 -0.00023 -0.00008 0.00005 -0.00006 184 4ZZ 0.00018 -0.00022 -0.00008 0.00012 -0.00013 185 4XY -0.00007 -0.00005 0.00002 -0.00005 -0.00006 186 4XZ -0.00001 0.00007 -0.00005 0.00009 0.00008 187 4YZ -0.00005 -0.00004 -0.00005 -0.00004 0.00006 188 23 H 1S 0.00017 -0.00020 0.00008 -0.00014 -0.00011 189 2S -0.00046 -0.00014 0.00058 -0.00118 -0.00007 11 12 13 14 15 O O O O O Eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 1 1 C 1S -0.01220 -0.00188 -0.00247 -0.09140 0.01319 2 2S -0.00075 0.00225 0.00018 0.17062 -0.02621 3 2PX -0.00009 -0.00155 -0.00109 0.02434 -0.01435 4 2PY 0.00010 -0.00063 0.00058 -0.04653 0.00801 5 2PZ 0.00002 -0.00023 -0.00071 0.00317 -0.01051 6 3S 0.00449 0.00686 0.02165 0.13188 -0.01324 7 3PX 0.00094 -0.00007 -0.00423 0.00050 -0.00160 8 3PY -0.00162 -0.00220 -0.01160 -0.01393 -0.00134 9 3PZ -0.00062 -0.00034 0.00365 0.00078 -0.00607 10 4XX -0.00009 0.00010 -0.00015 -0.00551 0.00153 11 4YY -0.00006 -0.00028 -0.00082 0.00086 -0.00027 12 4ZZ -0.00002 -0.00022 -0.00068 -0.00068 -0.00068 13 4XY 0.00005 0.00001 0.00005 -0.00343 0.00112 14 4XZ 0.00016 -0.00007 -0.00012 -0.00599 0.00192 15 4YZ -0.00006 0.00001 -0.00009 -0.00074 0.00092 16 2 H 1S 0.00001 0.00044 0.00093 0.03736 -0.00453 17 2S 0.00013 0.00104 0.00364 0.00636 0.00024 18 3 C 1S 0.71148 -0.00034 0.00002 -0.09538 0.01853 19 2S 0.03604 0.00232 0.00271 0.18220 -0.03473 20 2PX -0.00027 -0.00108 -0.00075 -0.03994 0.00116 21 2PY -0.00029 -0.00042 0.00050 -0.03000 0.00678 22 2PZ 0.00005 0.00015 0.00009 0.03307 -0.00783 23 3S -0.01708 -0.00444 -0.02195 0.11186 -0.03009 24 3PX 0.00241 0.00292 0.00854 -0.00063 0.00202 25 3PY 0.00337 0.00016 0.01027 -0.00183 0.00014 26 3PZ -0.00172 -0.00115 -0.00564 -0.00174 -0.00222 27 4XX -0.00655 0.00025 0.00018 -0.00440 0.00179 28 4YY -0.00620 0.00030 0.00009 0.00298 -0.00056 29 4ZZ -0.00646 0.00041 0.00045 -0.00337 0.00066 30 4XY -0.00012 0.00008 -0.00026 -0.00028 0.00023 31 4XZ -0.00014 0.00007 0.00015 -0.00711 0.00167 32 4YZ 0.00004 -0.00005 0.00006 -0.00046 0.00014 33 4 C 1S -0.69257 -0.00034 -0.00003 -0.09538 0.01855 34 2S -0.03510 0.00232 -0.00271 0.18221 -0.03479 35 2PX 0.00026 -0.00108 0.00075 -0.03994 0.00119 36 2PY -0.00029 0.00042 0.00050 0.02996 -0.00675 37 2PZ -0.00005 0.00015 -0.00009 0.03309 -0.00785 38 3S 0.01687 -0.00444 0.02195 0.11188 -0.03010 39 3PX -0.00238 0.00291 -0.00854 -0.00064 0.00201 40 3PY 0.00338 -0.00016 0.01026 0.00183 -0.00013 41 3PZ 0.00171 -0.00115 0.00565 -0.00173 -0.00221 42 4XX 0.00637 0.00025 -0.00018 -0.00440 0.00179 43 4YY 0.00601 0.00030 -0.00009 0.00298 -0.00056 44 4ZZ 0.00628 0.00041 -0.00045 -0.00337 0.00066 45 4XY -0.00012 -0.00008 -0.00026 0.00028 -0.00023 46 4XZ 0.00014 0.00007 -0.00015 -0.00711 0.00167 47 4YZ 0.00004 0.00005 0.00006 0.00046 -0.00014 48 5 C 1S 0.01189 -0.00188 0.00246 -0.09139 0.01325 49 2S 0.00073 0.00225 -0.00017 0.17062 -0.02632 50 2PX 0.00009 -0.00154 0.00109 0.02431 -0.01434 51 2PY 0.00010 0.00063 0.00058 0.04655 -0.00801 52 2PZ -0.00002 -0.00023 0.00070 0.00319 -0.01051 53 3S -0.00442 0.00685 -0.02163 0.13185 -0.01335 54 3PX -0.00092 -0.00008 0.00423 0.00049 -0.00160 55 3PY -0.00161 0.00219 -0.01160 0.01392 0.00133 56 3PZ 0.00059 -0.00034 -0.00365 0.00078 -0.00606 57 4XX 0.00009 0.00010 0.00015 -0.00551 0.00154 58 4YY 0.00006 -0.00028 0.00082 0.00087 -0.00027 59 4ZZ 0.00002 -0.00022 0.00068 -0.00068 -0.00068 60 4XY 0.00005 -0.00001 0.00005 0.00343 -0.00112 61 4XZ -0.00016 -0.00007 0.00012 -0.00599 0.00192 62 4YZ -0.00006 -0.00001 -0.00009 0.00073 -0.00092 63 6 H 1S -0.00001 0.00044 -0.00093 0.03736 -0.00456 64 2S -0.00012 0.00104 -0.00365 0.00635 0.00024 65 7 C 1S 0.00027 -0.00166 -0.00115 -0.08158 0.02465 66 2S -0.00014 0.00239 0.00198 0.15286 -0.04709 67 2PX -0.00008 -0.00108 -0.00111 0.01408 -0.00546 68 2PY -0.00003 0.00017 0.00083 -0.01818 0.00663 69 2PZ 0.00009 -0.00087 -0.00018 -0.03442 0.00014 70 3S -0.00017 -0.00019 -0.00795 0.11364 -0.03488 71 3PX 0.00035 -0.00161 -0.00279 0.00242 -0.00123 72 3PY -0.00006 -0.00161 -0.00171 -0.00282 0.00328 73 3PZ -0.00005 -0.00105 0.00241 -0.00208 0.00027 74 4XX -0.00005 0.00007 0.00018 -0.00224 0.00040 75 4YY -0.00004 -0.00016 -0.00028 0.00150 -0.00058 76 4ZZ -0.00001 -0.00021 -0.00035 0.00108 0.00072 77 4XY -0.00004 -0.00001 0.00000 0.00006 0.00006 78 4XZ -0.00002 0.00030 0.00037 -0.00194 0.00065 79 4YZ 0.00001 -0.00008 -0.00004 -0.00015 -0.00012 80 8 H 1S 0.00002 0.00209 0.00253 0.03706 -0.01328 81 2S 0.00033 0.00186 0.00188 0.00201 -0.00618 82 9 H 1S -0.00005 0.00050 0.00061 0.03922 -0.01537 83 2S -0.00007 0.00121 0.00136 0.00320 -0.00367 84 10 C 1S -0.00026 -0.00166 0.00115 -0.08158 0.02467 85 2S 0.00014 0.00239 -0.00198 0.15286 -0.04714 86 2PX 0.00007 -0.00108 0.00111 0.01409 -0.00547 87 2PY -0.00003 -0.00017 0.00083 0.01821 -0.00661 88 2PZ -0.00009 -0.00087 0.00018 -0.03441 0.00015 89 3S 0.00018 -0.00019 0.00794 0.11365 -0.03490 90 3PX -0.00034 -0.00161 0.00280 0.00242 -0.00123 91 3PY -0.00006 0.00162 -0.00171 0.00282 -0.00327 92 3PZ 0.00004 -0.00105 -0.00241 -0.00208 0.00026 93 4XX 0.00005 0.00007 -0.00018 -0.00224 0.00040 94 4YY 0.00004 -0.00016 0.00028 0.00150 -0.00058 95 4ZZ 0.00001 -0.00021 0.00035 0.00107 0.00072 96 4XY -0.00004 0.00001 0.00000 -0.00006 -0.00006 97 4XZ 0.00002 0.00030 -0.00037 -0.00194 0.00065 98 4YZ 0.00001 0.00008 -0.00004 0.00015 0.00012 99 11 H 1S -0.00002 0.00209 -0.00253 0.03706 -0.01330 100 2S -0.00032 0.00186 -0.00187 0.00200 -0.00618 101 12 H 1S 0.00005 0.00050 -0.00061 0.03921 -0.01539 102 2S 0.00007 0.00121 -0.00136 0.00320 -0.00367 103 13 H 1S -0.00026 0.00012 -0.00004 0.03707 -0.00829 104 2S 0.00077 -0.00043 -0.00320 0.00180 -0.00145 105 14 H 1S 0.00025 0.00012 0.00004 0.03708 -0.00830 106 2S -0.00073 -0.00043 0.00320 0.00181 -0.00145 107 15 C 1S 0.00000 -0.08318 -0.00003 0.01835 0.11737 108 2S 0.00000 0.16013 0.00005 -0.03864 -0.24499 109 2PX 0.00000 0.06130 0.00001 -0.00171 0.01011 110 2PY -0.00002 0.00001 0.12746 -0.00001 0.00001 111 2PZ 0.00000 -0.05989 0.00003 0.00671 -0.00419 112 3S 0.00000 0.02856 0.00002 -0.02225 -0.17825 113 3PX 0.00000 -0.00867 0.00000 0.00494 0.00892 114 3PY 0.00011 0.00000 0.00620 0.00000 0.00001 115 3PZ 0.00000 0.01225 0.00001 -0.00136 -0.00931 116 4XX 0.00000 -0.00115 0.00000 0.00107 0.00503 117 4YY 0.00000 0.00726 0.00001 -0.00128 -0.00324 118 4ZZ 0.00000 -0.00225 -0.00001 0.00059 0.00458 119 4XY 0.00000 0.00000 0.01755 0.00000 0.00000 120 4XZ 0.00000 -0.00959 0.00001 0.00019 -0.00357 121 4YZ -0.00001 0.00001 -0.01776 0.00000 0.00000 122 16 H 1S 0.00000 0.02455 0.00001 -0.01042 -0.07732 123 2S 0.00000 0.00138 0.00000 0.00001 -0.01628 124 17 H 1S 0.00000 0.02534 0.00001 -0.00826 -0.07518 125 2S 0.00000 -0.00229 0.00000 0.00195 -0.01514 126 18 O 1S 0.00006 -0.13128 0.15240 0.00883 0.01419 127 2S 0.00029 0.28419 -0.33474 -0.02049 -0.03361 128 2PX 0.00002 0.02241 -0.03038 0.02008 0.12267 129 2PY 0.00000 0.08690 -0.06082 -0.00853 -0.03554 130 2PZ -0.00003 -0.00834 0.01427 -0.01174 -0.10842 131 3S -0.00182 0.28841 -0.35794 -0.02273 -0.03742 132 3PX -0.00052 0.00923 -0.02340 0.00987 0.05544 133 3PY -0.00019 0.05299 -0.03671 -0.00479 -0.01552 134 3PZ 0.00039 -0.00213 0.01098 -0.00502 -0.04936 135 4XX 0.00012 -0.00171 0.00000 0.00129 0.00396 136 4YY 0.00019 0.00722 0.00050 -0.00136 -0.00582 137 4ZZ 0.00016 -0.00460 0.00387 0.00018 0.00101 138 4XY -0.00004 0.00045 -0.00198 0.00195 0.01123 139 4XZ 0.00004 -0.00716 0.00771 -0.00022 -0.00388 140 4YZ 0.00003 0.00191 -0.00020 -0.00132 -0.01023 141 19 O 1S -0.00006 -0.13122 -0.15244 0.00883 0.01419 142 2S -0.00030 0.28405 0.33484 -0.02050 -0.03360 143 2PX -0.00002 0.02240 0.03038 0.02009 0.12266 144 2PY 0.00000 -0.08687 -0.06084 0.00855 0.03563 145 2PZ 0.00003 -0.00838 -0.01429 -0.01173 -0.10838 146 3S 0.00185 0.28827 0.35806 -0.02275 -0.03740 147 3PX 0.00053 0.00922 0.02341 0.00987 0.05543 148 3PY -0.00020 -0.05297 -0.03673 0.00479 0.01556 149 3PZ -0.00040 -0.00216 -0.01100 -0.00501 -0.04934 150 4XX -0.00012 -0.00171 0.00000 0.00129 0.00396 151 4YY -0.00019 0.00722 -0.00049 -0.00136 -0.00583 152 4ZZ -0.00016 -0.00460 -0.00387 0.00018 0.00102 153 4XY -0.00004 -0.00044 -0.00197 -0.00195 -0.01122 154 4XZ -0.00005 -0.00716 -0.00772 -0.00022 -0.00389 155 4YZ 0.00003 -0.00190 -0.00020 0.00132 0.01023 156 20 C 1S 0.00001 -0.05620 -0.04409 -0.02571 -0.12240 157 2S 0.00003 0.10424 0.08666 0.05208 0.24580 158 2PX -0.00007 -0.05978 -0.06054 0.01489 -0.02205 159 2PY -0.00003 -0.00914 0.04358 -0.01419 -0.06651 160 2PZ 0.00003 0.04380 0.04456 0.00150 -0.00996 161 3S -0.00085 0.03496 -0.00910 0.03218 0.17212 162 3PX 0.00160 0.00365 0.01821 0.00320 0.00226 163 3PY 0.00011 0.00020 0.01693 -0.00195 -0.01028 164 3PZ -0.00139 -0.00407 -0.02568 -0.00107 -0.00591 165 4XX -0.00012 0.00382 0.00644 -0.00140 -0.00970 166 4YY -0.00005 -0.00146 -0.00861 0.00137 0.00604 167 4ZZ -0.00006 -0.00073 0.00180 -0.00082 -0.00696 168 4XY -0.00002 -0.00226 -0.00613 -0.00011 -0.00064 169 4XZ 0.00007 -0.01131 -0.01155 0.00055 -0.00474 170 4YZ -0.00005 0.00084 0.00358 -0.00099 -0.00231 171 21 H 1S -0.00023 0.01252 0.01447 0.01509 0.06814 172 2S -0.00031 -0.00345 -0.00847 0.00254 0.01259 173 22 C 1S -0.00001 -0.05623 0.04407 -0.02570 -0.12240 174 2S -0.00003 0.10430 -0.08663 0.05206 0.24580 175 2PX 0.00007 -0.05981 0.06052 0.01488 -0.02202 176 2PY -0.00003 0.00908 0.04364 0.01419 0.06651 177 2PZ -0.00003 0.04384 -0.04453 0.00151 -0.00989 178 3S 0.00084 0.03495 0.00910 0.03216 0.17211 179 3PX -0.00158 0.00367 -0.01822 0.00320 0.00226 180 3PY 0.00011 -0.00021 0.01692 0.00195 0.01028 181 3PZ 0.00138 -0.00410 0.02570 -0.00107 -0.00591 182 4XX 0.00011 0.00382 -0.00644 -0.00140 -0.00970 183 4YY 0.00005 -0.00147 0.00861 0.00137 0.00604 184 4ZZ 0.00006 -0.00073 -0.00180 -0.00082 -0.00696 185 4XY -0.00002 0.00227 -0.00613 0.00011 0.00065 186 4XZ -0.00007 -0.01132 0.01154 0.00055 -0.00474 187 4YZ -0.00005 -0.00084 0.00359 0.00100 0.00232 188 23 H 1S 0.00023 0.01252 -0.01447 0.01509 0.06813 189 2S 0.00031 -0.00346 0.00848 0.00255 0.01258 16 17 18 19 20 O O O O O Eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 1 1 C 1S 0.00743 -0.12444 -0.00049 -0.00479 -0.02263 2 2S -0.01410 0.24080 0.00017 0.01114 0.04688 3 2PX -0.05827 0.02713 -0.01394 0.00122 0.09491 4 2PY 0.01145 -0.00553 -0.00032 -0.00310 -0.00523 5 2PZ 0.09022 0.00672 -0.00712 0.04284 -0.13779 6 3S -0.01424 0.21044 0.00801 0.00036 0.04354 7 3PX -0.00996 0.00286 0.00010 0.00202 0.02376 8 3PY 0.00624 -0.00250 -0.00512 0.00311 0.00099 9 3PZ 0.01543 -0.00011 -0.00380 0.01694 -0.03504 10 4XX -0.00219 -0.00700 -0.00029 -0.00204 0.00229 11 4YY -0.00061 -0.00073 0.00012 0.00009 0.00081 12 4ZZ 0.00531 -0.00138 -0.00010 0.00214 -0.00681 13 4XY 0.00503 -0.00333 0.00124 0.00048 -0.00396 14 4XZ 0.00164 -0.00666 0.00100 -0.00147 -0.00268 15 4YZ -0.00739 -0.00133 0.00059 -0.00148 0.00523 16 2 H 1S -0.00148 0.07839 0.00120 0.00003 0.01613 17 2S -0.00161 0.01907 0.00015 -0.00332 0.00472 18 3 C 1S 0.10570 -0.06444 0.01275 0.00729 -0.08067 19 2S -0.20536 0.12812 -0.02555 -0.01533 0.16380 20 2PX 0.00704 -0.04460 -0.01060 0.00459 -0.02125 21 2PY 0.05187 0.07803 0.00821 -0.00968 0.10411 22 2PZ 0.01103 0.03744 -0.00021 0.00672 -0.00047 23 3S -0.15235 0.07290 -0.02506 -0.00481 0.12776 24 3PX -0.00248 0.00657 -0.00268 -0.00316 0.00805 25 3PY 0.00493 0.02229 0.00068 -0.00247 0.03748 26 3PZ 0.00881 -0.01008 -0.00275 0.00497 -0.01707 27 4XX 0.00670 0.00004 0.00186 -0.00029 -0.00146 28 4YY -0.00490 -0.00641 -0.00089 0.00069 -0.00748 29 4ZZ 0.00601 0.00096 0.00004 0.00053 -0.00057 30 4XY -0.00085 -0.00408 0.00012 0.00034 -0.00109 31 4XZ 0.00472 -0.00713 0.00107 0.00002 -0.00613 32 4YZ 0.00176 0.00268 0.00031 0.00080 -0.00193 33 4 C 1S 0.10572 0.06441 0.01274 -0.00731 0.08064 34 2S -0.20541 -0.12806 -0.02555 0.01537 -0.16375 35 2PX 0.00707 0.04456 -0.01059 -0.00456 0.02123 36 2PY -0.05184 0.07810 -0.00822 -0.00963 0.10420 37 2PZ 0.01099 -0.03741 -0.00021 -0.00674 0.00048 38 3S -0.15237 -0.07286 -0.02503 0.00485 -0.12771 39 3PX -0.00249 -0.00658 -0.00270 0.00316 -0.00806 40 3PY -0.00493 0.02228 -0.00068 -0.00246 0.03748 41 3PZ 0.00882 0.01009 -0.00273 -0.00498 0.01708 42 4XX 0.00670 -0.00004 0.00186 0.00029 0.00146 43 4YY -0.00489 0.00641 -0.00089 -0.00069 0.00748 44 4ZZ 0.00601 -0.00096 0.00004 -0.00053 0.00056 45 4XY 0.00085 -0.00408 -0.00012 0.00033 -0.00110 46 4XZ 0.00472 0.00713 0.00106 -0.00002 0.00613 47 4YZ -0.00176 0.00269 -0.00031 0.00080 -0.00192 48 5 C 1S 0.00746 0.12444 -0.00050 0.00483 0.02266 49 2S -0.01417 -0.24080 0.00020 -0.01124 -0.04694 50 2PX -0.05828 -0.02709 -0.01392 -0.00119 -0.09492 51 2PY -0.01153 -0.00554 0.00031 -0.00303 -0.00533 52 2PZ 0.09023 -0.00673 -0.00708 -0.04283 0.13781 53 3S -0.01431 -0.21042 0.00801 -0.00044 -0.04359 54 3PX -0.00996 -0.00285 0.00009 -0.00201 -0.02376 55 3PY -0.00626 -0.00250 0.00511 0.00314 0.00097 56 3PZ 0.01542 0.00011 -0.00378 -0.01693 0.03504 57 4XX -0.00218 0.00700 -0.00029 0.00204 -0.00228 58 4YY -0.00062 0.00073 0.00012 -0.00009 -0.00081 59 4ZZ 0.00531 0.00138 -0.00010 -0.00213 0.00682 60 4XY -0.00503 -0.00334 -0.00124 0.00048 -0.00396 61 4XZ 0.00163 0.00666 0.00099 0.00147 0.00267 62 4YZ 0.00739 -0.00133 -0.00059 -0.00148 0.00523 63 6 H 1S -0.00151 -0.07838 0.00121 -0.00009 -0.01616 64 2S -0.00162 -0.01907 0.00015 0.00330 -0.00473 65 7 C 1S -0.11131 -0.06709 0.00650 -0.03436 0.09316 66 2S 0.21420 0.13007 -0.01235 0.06903 -0.18928 67 2PX -0.00843 0.01549 -0.00762 0.00344 0.01269 68 2PY -0.03641 0.06531 0.00102 0.03478 -0.09506 69 2PZ 0.01721 -0.04146 -0.00618 0.00553 -0.02005 70 3S 0.18757 0.10775 -0.01230 0.06579 -0.17952 71 3PX -0.00518 0.00525 -0.00450 -0.00041 0.00931 72 3PY -0.00547 0.01784 -0.00001 0.00861 -0.03889 73 3PZ 0.00639 -0.00269 -0.00014 0.00281 -0.01638 74 4XX -0.00074 0.00076 0.00011 0.00151 -0.00477 75 4YY 0.00374 -0.00741 -0.00015 -0.00369 0.01016 76 4ZZ -0.00473 0.00513 0.00047 0.00010 0.00048 77 4XY -0.00066 0.00119 0.00021 0.00017 0.00149 78 4XZ 0.00196 -0.00236 0.00017 0.00002 -0.00246 79 4YZ 0.00143 -0.00346 0.00009 0.00087 -0.00254 80 8 H 1S 0.07058 0.04274 -0.00108 0.03082 -0.09333 81 2S 0.01291 0.00874 -0.00181 0.01475 -0.03178 82 9 H 1S 0.06842 0.04373 -0.00808 0.03309 -0.08666 83 2S 0.01612 0.00723 -0.00285 0.01303 -0.03159 84 10 C 1S -0.11130 0.06712 0.00647 0.03434 -0.09317 85 2S 0.21417 -0.13012 -0.01229 -0.06899 0.18930 86 2PX -0.00844 -0.01552 -0.00761 -0.00345 -0.01268 87 2PY 0.03641 0.06527 -0.00105 0.03482 -0.09506 88 2PZ 0.01724 0.04149 -0.00619 -0.00548 0.02000 89 3S 0.18756 -0.10780 -0.01222 -0.06575 0.17953 90 3PX -0.00518 -0.00525 -0.00450 0.00040 -0.00931 91 3PY 0.00547 0.01783 0.00001 0.00863 -0.03889 92 3PZ 0.00639 0.00270 -0.00014 -0.00279 0.01636 93 4XX -0.00074 -0.00076 0.00011 -0.00151 0.00477 94 4YY 0.00374 0.00741 -0.00015 0.00369 -0.01016 95 4ZZ -0.00473 -0.00513 0.00047 -0.00010 -0.00048 96 4XY 0.00066 0.00119 -0.00021 0.00017 0.00150 97 4XZ 0.00196 0.00236 0.00017 -0.00002 0.00246 98 4YZ -0.00143 -0.00345 -0.00009 0.00087 -0.00255 99 11 H 1S 0.07057 -0.04276 -0.00105 -0.03080 0.09334 100 2S 0.01291 -0.00873 -0.00180 -0.01475 0.03178 101 12 H 1S 0.06842 -0.04375 -0.00805 -0.03307 0.08667 102 2S 0.01612 -0.00724 -0.00284 -0.01302 0.03160 103 13 H 1S -0.06122 0.03837 -0.01006 -0.00877 0.08125 104 2S -0.01269 0.00262 -0.00390 -0.00345 0.02735 105 14 H 1S -0.06123 -0.03836 -0.01006 0.00879 -0.08123 106 2S -0.01269 -0.00262 -0.00390 0.00345 -0.02734 107 15 C 1S 0.00913 -0.00003 -0.12226 -0.00005 0.00000 108 2S -0.01981 0.00007 0.25810 0.00011 0.00001 109 2PX 0.00441 -0.00001 -0.06486 -0.00005 -0.00001 110 2PY 0.00000 -0.01881 -0.00012 0.21586 0.06318 111 2PZ 0.00606 0.00000 0.06774 0.00011 0.00002 112 3S -0.01504 0.00006 0.24384 0.00011 0.00001 113 3PX 0.00668 0.00000 -0.02135 -0.00001 0.00000 114 3PY 0.00000 -0.00189 -0.00004 0.05677 0.01523 115 3PZ -0.00182 0.00000 0.02826 0.00003 0.00001 116 4XX 0.00069 0.00000 0.00235 0.00000 0.00000 117 4YY -0.00042 0.00000 -0.01362 0.00000 0.00000 118 4ZZ 0.00029 0.00000 0.00147 -0.00001 0.00000 119 4XY 0.00000 -0.00129 -0.00001 0.01288 0.00324 120 4XZ 0.00007 0.00000 0.00553 0.00001 0.00000 121 4YZ 0.00000 0.00186 0.00000 -0.01404 -0.00448 122 16 H 1S -0.00772 0.00002 0.11586 0.00005 0.00001 123 2S 0.00021 0.00001 0.03819 0.00002 0.00000 124 17 H 1S -0.00192 0.00002 0.11588 0.00005 0.00000 125 2S 0.00653 0.00000 0.03556 0.00002 0.00000 126 18 O 1S 0.00234 -0.00715 0.07105 0.02551 0.00813 127 2S -0.00546 0.01658 -0.16570 -0.05888 -0.01852 128 2PX 0.01378 -0.01552 -0.07326 0.18527 0.05836 129 2PY -0.00428 0.00677 0.08874 -0.05642 -0.01760 130 2PZ -0.00318 0.00679 0.06658 -0.16876 -0.04090 131 3S -0.00822 0.02075 -0.22086 -0.08056 -0.03087 132 3PX 0.00676 -0.00716 -0.02853 0.08559 0.02721 133 3PY -0.00336 0.00378 0.04834 -0.02420 -0.00915 134 3PZ -0.00013 0.00253 0.02635 -0.07955 -0.01600 135 4XX 0.00056 -0.00102 -0.00023 0.00599 0.00168 136 4YY -0.00086 0.00046 0.01009 -0.00335 -0.00115 137 4ZZ 0.00012 -0.00029 0.00085 0.00283 0.00068 138 4XY 0.00114 -0.00053 -0.00147 0.00717 0.00216 139 4XZ 0.00032 0.00003 -0.00109 -0.00506 -0.00057 140 4YZ -0.00038 0.00036 0.00258 -0.00696 -0.00168 141 19 O 1S 0.00234 0.00716 0.07107 -0.02545 -0.00813 142 2S -0.00546 -0.01658 -0.16576 0.05874 0.01852 143 2PX 0.01378 0.01546 -0.07312 -0.18531 -0.05837 144 2PY 0.00429 0.00676 -0.08874 -0.05662 -0.01762 145 2PZ -0.00318 -0.00672 0.06638 0.16873 0.04088 146 3S -0.00822 -0.02077 -0.22096 0.08036 0.03087 147 3PX 0.00676 0.00712 -0.02848 -0.08560 -0.02721 148 3PY 0.00336 0.00377 -0.04834 -0.02429 -0.00916 149 3PZ -0.00013 -0.00250 0.02626 0.07953 0.01599 150 4XX 0.00056 0.00102 -0.00023 -0.00599 -0.00168 151 4YY -0.00086 -0.00045 0.01009 0.00337 0.00116 152 4ZZ 0.00012 0.00029 0.00085 -0.00284 -0.00068 153 4XY -0.00114 -0.00052 0.00146 0.00716 0.00216 154 4XZ 0.00032 -0.00003 -0.00109 0.00506 0.00057 155 4YZ 0.00038 0.00035 -0.00256 -0.00695 -0.00168 156 20 C 1S -0.00474 -0.01205 -0.07244 0.09538 0.02253 157 2S 0.00927 0.02319 0.14735 -0.19670 -0.04508 158 2PX -0.00303 0.01229 0.08526 0.03103 0.01200 159 2PY -0.00304 0.01517 -0.15585 -0.13081 -0.03065 160 2PZ 0.00727 0.00044 -0.08068 0.01981 -0.00234 161 3S 0.00866 0.02693 0.12866 -0.18868 -0.05491 162 3PX -0.00050 0.00446 0.02246 -0.00189 0.00808 163 3PY 0.00013 -0.00038 -0.02895 -0.02719 -0.00269 164 3PZ 0.00264 0.00237 -0.01969 0.01218 -0.00727 165 4XX -0.00120 -0.00036 -0.01419 0.00289 0.00136 166 4YY 0.00015 -0.00102 0.00714 0.00733 0.00180 167 4ZZ 0.00048 -0.00010 -0.00463 -0.00004 -0.00050 168 4XY -0.00019 0.00103 0.00808 0.00478 0.00178 169 4XZ 0.00033 0.00044 0.00622 0.00762 0.00190 170 4YZ -0.00006 -0.00039 -0.00771 0.00424 0.00014 171 21 H 1S -0.00059 0.01419 0.05363 -0.11564 -0.02288 172 2S -0.00151 0.00614 0.01637 -0.04772 -0.01078 173 22 C 1S -0.00474 0.01209 -0.07238 -0.09543 -0.02253 174 2S 0.00926 -0.02328 0.14722 0.19682 0.04508 175 2PX -0.00303 -0.01225 0.08532 -0.03093 -0.01197 176 2PY 0.00303 0.01515 0.15600 -0.13074 -0.03068 177 2PZ 0.00727 -0.00043 -0.08055 -0.01996 0.00231 178 3S 0.00866 -0.02698 0.12852 0.18877 0.05491 179 3PX -0.00050 -0.00446 0.02247 0.00192 -0.00808 180 3PY -0.00014 -0.00039 0.02898 -0.02717 -0.00270 181 3PZ 0.00263 -0.00236 -0.01968 -0.01221 0.00726 182 4XX -0.00120 0.00037 -0.01418 -0.00290 -0.00136 183 4YY 0.00015 0.00102 0.00714 -0.00733 -0.00180 184 4ZZ 0.00048 0.00010 -0.00463 0.00003 0.00050 185 4XY 0.00019 0.00103 -0.00809 0.00478 0.00178 186 4XZ 0.00033 -0.00043 0.00622 -0.00762 -0.00190 187 4YZ 0.00006 -0.00039 0.00773 0.00423 0.00014 188 23 H 1S -0.00059 -0.01421 0.05356 0.11570 0.02289 189 2S -0.00151 -0.00615 0.01634 0.04775 0.01078 21 22 23 24 25 O O O O O Eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 1 1 C 1S -0.10221 -0.01243 0.00591 0.00758 0.06160 2 2S 0.20675 0.02604 -0.01125 -0.01798 -0.12767 3 2PX -0.00354 0.00930 -0.04273 0.01432 0.07390 4 2PY 0.07522 -0.01898 0.04312 -0.19956 -0.11920 5 2PZ -0.00521 0.00864 -0.02143 0.01114 -0.01969 6 3S 0.19344 0.02643 -0.01501 -0.01837 -0.14639 7 3PX -0.00838 0.00958 -0.01714 -0.00484 0.03068 8 3PY 0.03142 -0.00914 0.02113 -0.08102 -0.04701 9 3PZ -0.00418 0.00263 -0.00586 0.01016 -0.00078 10 4XX -0.00818 -0.00096 0.00299 0.00020 0.00863 11 4YY 0.00404 0.00063 0.00065 -0.00239 -0.01114 12 4ZZ -0.00854 -0.00206 0.00006 -0.00181 0.00992 13 4XY -0.00041 0.00000 0.00187 -0.00217 -0.00004 14 4XZ 0.00002 -0.00128 -0.00078 0.00152 -0.00499 15 4YZ -0.00150 0.00002 0.00103 0.00080 0.00208 16 2 H 1S 0.11679 -0.00023 0.02014 -0.11150 -0.13178 17 2S 0.05092 -0.00381 0.01351 -0.06811 -0.08343 18 3 C 1S 0.05699 0.00369 -0.00456 0.00525 -0.06954 19 2S -0.11518 -0.00602 0.00977 -0.00988 0.14349 20 2PX -0.08940 -0.01931 0.02769 -0.11641 0.06287 21 2PY 0.13457 0.00265 0.00744 -0.12259 0.08215 22 2PZ 0.08853 0.03280 -0.05978 0.14400 -0.07084 23 3S -0.10506 -0.01671 0.01736 -0.01928 0.15381 24 3PX -0.02721 -0.00290 0.00619 -0.03701 0.02732 25 3PY 0.02906 -0.00142 0.00399 -0.03504 0.03360 26 3PZ 0.02888 0.00949 -0.01936 0.04667 -0.03174 27 4XX 0.00703 0.00040 0.00076 0.00090 -0.00320 28 4YY -0.00386 -0.00038 0.00101 -0.00204 -0.00903 29 4ZZ 0.00295 0.00007 -0.00049 -0.00342 0.00280 30 4XY -0.00455 -0.00014 0.00020 0.00210 0.00786 31 4XZ -0.00046 -0.00055 0.00003 0.00132 -0.00555 32 4YZ 0.00465 0.00026 -0.00026 -0.00046 -0.00927 33 4 C 1S 0.05701 0.00371 -0.00459 0.00524 0.06954 34 2S -0.11521 -0.00605 0.00984 -0.00985 -0.14349 35 2PX -0.08935 -0.01931 0.02771 -0.11646 -0.06288 36 2PY -0.13464 -0.00266 -0.00743 0.12245 0.08207 37 2PZ 0.08846 0.03280 -0.05981 0.14408 0.07090 38 3S -0.10505 -0.01672 0.01739 -0.01925 -0.15380 39 3PX -0.02722 -0.00292 0.00621 -0.03703 -0.02733 40 3PY -0.02907 0.00142 -0.00401 0.03500 0.03356 41 3PZ 0.02889 0.00950 -0.01938 0.04670 0.03178 42 4XX 0.00702 0.00040 0.00076 0.00090 0.00320 43 4YY -0.00385 -0.00038 0.00100 -0.00205 0.00905 44 4ZZ 0.00294 0.00007 -0.00049 -0.00341 -0.00281 45 4XY 0.00455 0.00015 -0.00021 -0.00210 0.00786 46 4XZ -0.00046 -0.00054 0.00003 0.00131 0.00556 47 4YZ -0.00466 -0.00026 0.00027 0.00046 -0.00926 48 5 C 1S -0.10220 -0.01243 0.00594 0.00758 -0.06160 49 2S 0.20673 0.02605 -0.01131 -0.01799 0.12767 50 2PX -0.00355 0.00927 -0.04265 0.01426 -0.07384 51 2PY -0.07521 0.01896 -0.04310 0.19959 -0.11927 52 2PZ -0.00525 0.00865 -0.02148 0.01127 0.01964 53 3S 0.19339 0.02641 -0.01502 -0.01838 0.14637 54 3PX -0.00839 0.00956 -0.01711 -0.00487 -0.03066 55 3PY -0.03143 0.00912 -0.02110 0.08101 -0.04705 56 3PZ -0.00419 0.00263 -0.00588 0.01021 0.00076 57 4XX -0.00818 -0.00096 0.00299 0.00020 -0.00863 58 4YY 0.00403 0.00063 0.00064 -0.00238 0.01114 59 4ZZ -0.00854 -0.00206 0.00006 -0.00181 -0.00992 60 4XY 0.00041 0.00000 -0.00187 0.00216 -0.00005 61 4XZ 0.00002 -0.00128 -0.00078 0.00153 0.00499 62 4YZ 0.00151 -0.00002 -0.00103 -0.00081 0.00210 63 6 H 1S 0.11678 -0.00022 0.02010 -0.11151 0.13180 64 2S 0.05091 -0.00380 0.01350 -0.06812 0.08345 65 7 C 1S 0.04253 0.00808 0.00682 0.00557 -0.04544 66 2S -0.08564 -0.01802 -0.01494 -0.01014 0.09133 67 2PX 0.02391 0.00211 -0.09664 0.03188 -0.00765 68 2PY 0.07745 0.00185 0.02336 -0.08416 0.03413 69 2PZ -0.10176 -0.03756 0.00531 -0.10171 0.10454 70 3S -0.08415 -0.01121 -0.01992 -0.02786 0.12228 71 3PX 0.00900 -0.00468 -0.04047 0.01507 -0.00722 72 3PY 0.02421 0.00042 0.00272 -0.03834 0.00863 73 3PZ -0.03481 -0.01451 -0.00660 -0.04014 0.04434 74 4XX -0.00235 -0.00083 0.00328 -0.00497 0.00641 75 4YY -0.00227 -0.00097 -0.00077 -0.00096 -0.00755 76 4ZZ 0.00760 0.00105 -0.00188 0.00214 -0.00294 77 4XY 0.00165 0.00026 -0.00069 -0.00075 -0.00126 78 4XZ -0.00377 -0.00097 -0.00063 -0.00322 0.00273 79 4YZ -0.00495 -0.00010 -0.00096 0.00327 0.00987 80 8 H 1S -0.04248 -0.01139 0.05535 -0.04765 0.06776 81 2S -0.01762 -0.01371 0.05147 -0.02205 0.03710 82 9 H 1S -0.04640 -0.01879 -0.03240 -0.04629 0.08455 83 2S -0.02136 -0.00974 -0.01512 -0.03114 0.05215 84 10 C 1S 0.04251 0.00808 0.00680 0.00557 0.04545 85 2S -0.08560 -0.01802 -0.01490 -0.01012 -0.09135 86 2PX 0.02395 0.00211 -0.09664 0.03186 0.00777 87 2PY -0.07740 -0.00183 -0.02340 0.08422 0.03415 88 2PZ -0.10180 -0.03756 0.00533 -0.10165 -0.10450 89 3S -0.08409 -0.01120 -0.01988 -0.02785 -0.12231 90 3PX 0.00901 -0.00468 -0.04046 0.01506 0.00728 91 3PY -0.02418 -0.00041 -0.00272 0.03837 0.00865 92 3PZ -0.03482 -0.01451 -0.00659 -0.04011 -0.04434 93 4XX -0.00235 -0.00083 0.00328 -0.00497 -0.00641 94 4YY -0.00228 -0.00097 -0.00078 -0.00095 0.00754 95 4ZZ 0.00761 0.00105 -0.00189 0.00213 0.00294 96 4XY -0.00165 -0.00026 0.00069 0.00075 -0.00126 97 4XZ -0.00378 -0.00097 -0.00063 -0.00322 -0.00274 98 4YZ 0.00494 0.00010 0.00095 -0.00328 0.00987 99 11 H 1S -0.04245 -0.01139 0.05539 -0.04762 -0.06778 100 2S -0.01761 -0.01371 0.05150 -0.02203 -0.03710 101 12 H 1S -0.04639 -0.01879 -0.03235 -0.04630 -0.08452 102 2S -0.02136 -0.00974 -0.01509 -0.03114 -0.05212 103 13 H 1S -0.06453 -0.01841 0.03453 -0.12050 0.13843 104 2S -0.02740 -0.01177 0.02239 -0.08522 0.08666 105 14 H 1S -0.06454 -0.01843 0.03458 -0.12049 -0.13843 106 2S -0.02740 -0.01177 0.02241 -0.08521 -0.08665 107 15 C 1S -0.00096 0.01077 -0.00553 0.00027 0.00000 108 2S 0.00285 -0.02343 0.00836 -0.00202 -0.00001 109 2PX -0.01560 0.22011 0.14681 0.00043 0.00008 110 2PY 0.00006 0.00007 -0.00010 -0.00006 -0.07077 111 2PZ 0.00731 -0.07966 0.30145 0.09954 0.00007 112 3S 0.00473 -0.04137 0.02722 0.00853 -0.00001 113 3PX -0.00843 0.08450 0.07295 0.00355 0.00003 114 3PY 0.00002 0.00002 -0.00004 -0.00003 -0.02804 115 3PZ 0.00408 -0.01922 0.11947 0.04304 0.00003 116 4XX -0.00055 0.00015 -0.00213 -0.00084 0.00000 117 4YY 0.00114 0.00245 -0.00482 -0.00048 0.00000 118 4ZZ -0.00099 0.00008 0.00615 0.00099 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 -0.00227 120 4XZ 0.00164 -0.01453 0.00685 0.00449 0.00000 121 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00290 122 16 H 1S 0.00689 -0.10831 -0.09040 -0.00873 -0.00005 123 2S 0.00242 -0.06407 -0.05007 -0.00282 -0.00004 124 17 H 1S 0.00036 -0.03000 0.17195 0.04823 0.00005 125 2S -0.00426 -0.02517 0.10561 0.02524 0.00003 126 18 O 1S -0.00787 0.02952 -0.00278 -0.01110 0.00413 127 2S 0.01892 -0.06741 0.00643 0.02495 -0.00877 128 2PX -0.00456 0.05350 0.16041 0.03336 -0.06326 129 2PY -0.02738 0.19859 -0.08016 -0.06943 0.01141 130 2PZ 0.00846 0.05742 0.12574 0.03153 0.05854 131 3S 0.02409 -0.09921 0.00700 0.04172 -0.02133 132 3PX -0.00456 0.03583 0.08925 0.01746 -0.03351 133 3PY -0.01588 0.11637 -0.04812 -0.04079 0.00384 134 3PZ 0.00531 0.02724 0.07611 0.01902 0.02977 135 4XX 0.00143 -0.00629 0.00441 0.00253 0.00040 136 4YY -0.00199 0.01676 -0.00726 -0.00597 0.00109 137 4ZZ 0.00065 -0.00841 0.00325 0.00174 0.00074 138 4XY -0.00204 0.01179 0.00815 0.00047 -0.00280 139 4XZ -0.00007 0.00511 0.00055 -0.00080 -0.00002 140 4YZ 0.00149 -0.00142 0.01119 0.00382 0.00236 141 19 O 1S -0.00787 0.02952 -0.00278 -0.01111 -0.00414 142 2S 0.01894 -0.06740 0.00643 0.02495 0.00880 143 2PX -0.00467 0.05344 0.16040 0.03340 0.06332 144 2PY 0.02734 -0.19860 0.08006 0.06939 0.01151 145 2PZ 0.00859 0.05732 0.12577 0.03153 -0.05845 146 3S 0.02412 -0.09920 0.00699 0.04173 0.02139 147 3PX -0.00462 0.03580 0.08923 0.01748 0.03354 148 3PY 0.01585 -0.11637 0.04806 0.04077 0.00389 149 3PZ 0.00537 0.02718 0.07613 0.01902 -0.02972 150 4XX 0.00143 -0.00629 0.00441 0.00253 -0.00040 151 4YY -0.00198 0.01676 -0.00725 -0.00596 -0.00110 152 4ZZ 0.00065 -0.00841 0.00324 0.00174 -0.00074 153 4XY 0.00205 -0.01179 -0.00815 -0.00047 -0.00280 154 4XZ -0.00006 0.00511 0.00054 -0.00080 0.00001 155 4YZ -0.00149 0.00144 -0.01119 -0.00382 0.00235 156 20 C 1S 0.00939 0.01088 -0.00409 -0.00036 0.00587 157 2S -0.02087 -0.02183 0.00865 0.00109 -0.01076 158 2PX 0.02358 -0.04633 0.05101 0.03424 -0.05260 159 2PY 0.04751 -0.19541 0.06014 0.03874 -0.01149 160 2PZ 0.00374 0.15370 0.06750 0.01086 0.03784 161 3S -0.00969 -0.04435 0.01533 0.00643 -0.01814 162 3PX 0.00747 -0.00762 0.02766 0.01432 -0.01823 163 3PY 0.01394 -0.06108 0.01979 0.01141 -0.00886 164 3PZ 0.00438 0.05088 0.03236 0.00447 0.00576 165 4XX 0.00152 0.00174 -0.00691 -0.00150 0.00273 166 4YY -0.00087 -0.00132 -0.00001 -0.00014 -0.00111 167 4ZZ 0.00115 -0.00281 0.00727 0.00239 -0.00125 168 4XY -0.00091 0.00670 -0.00442 -0.00441 -0.00558 169 4XZ 0.00110 -0.00280 -0.00205 0.00093 -0.00326 170 4YZ 0.00074 -0.00165 0.00110 0.00030 0.00424 171 21 H 1S 0.00742 -0.12876 0.00463 0.00975 -0.03697 172 2S 0.00578 -0.07794 0.00771 0.00248 -0.02720 173 22 C 1S 0.00935 0.01087 -0.00408 -0.00035 -0.00588 174 2S -0.02078 -0.02180 0.00864 0.00108 0.01078 175 2PX 0.02353 -0.04639 0.05104 0.03428 0.05261 176 2PY -0.04757 0.19530 -0.06021 -0.03876 -0.01146 177 2PZ 0.00369 0.15386 0.06742 0.01079 -0.03790 178 3S -0.00961 -0.04431 0.01529 0.00642 0.01814 179 3PX 0.00746 -0.00763 0.02766 0.01434 0.01824 180 3PY -0.01395 0.06105 -0.01983 -0.01143 -0.00885 181 3PZ 0.00436 0.05092 0.03232 0.00445 -0.00579 182 4XX 0.00152 0.00174 -0.00692 -0.00151 -0.00273 183 4YY -0.00087 -0.00134 -0.00001 -0.00013 0.00110 184 4ZZ 0.00115 -0.00280 0.00727 0.00239 0.00126 185 4XY 0.00092 -0.00669 0.00442 0.00440 -0.00558 186 4XZ 0.00110 -0.00280 -0.00205 0.00094 0.00325 187 4YZ -0.00074 0.00165 -0.00110 -0.00030 0.00424 188 23 H 1S 0.00749 -0.12877 0.00467 0.00978 0.03702 189 2S 0.00581 -0.07794 0.00773 0.00249 0.02724 26 27 28 29 30 O O O O O Eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 1 1 C 1S 0.02372 0.00056 0.00397 -0.00060 0.02736 2 2S -0.04991 0.00106 -0.00780 0.00100 -0.06301 3 2PX -0.01193 0.10547 0.03928 -0.12509 -0.10110 4 2PY -0.02917 0.01648 -0.00077 0.03509 0.25432 5 2PZ -0.02247 -0.00097 -0.04135 0.23684 -0.03089 6 3S -0.05781 -0.01162 -0.01696 0.01219 -0.09498 7 3PX -0.00306 0.04405 0.01130 -0.03647 -0.04769 8 3PY -0.00932 0.01981 0.00855 0.00705 0.07514 9 3PZ -0.02115 0.00506 -0.01309 0.08431 -0.01000 10 4XX 0.00268 0.00004 -0.00022 -0.00441 -0.00057 11 4YY -0.00333 -0.00142 -0.00081 0.00260 0.01169 12 4ZZ 0.00431 0.00110 0.00159 0.00350 -0.00279 13 4XY 0.00058 -0.00365 -0.00091 0.00120 0.00320 14 4XZ 0.00068 0.00388 0.00245 0.00455 -0.00024 15 4YZ 0.00093 -0.00053 0.00121 -0.00457 -0.00080 16 2 H 1S -0.03817 0.00220 -0.00460 0.02002 0.13987 17 2S -0.02417 -0.00263 -0.00596 0.01913 0.14216 18 3 C 1S -0.01120 -0.00118 0.00258 0.00505 0.00673 19 2S 0.02096 0.00215 -0.00790 -0.01055 -0.01763 20 2PX 0.01420 0.00927 -0.03105 0.15432 0.12107 21 2PY 0.01106 0.05719 0.03602 -0.19638 0.01495 22 2PZ -0.03515 0.05818 0.01671 -0.07677 -0.16407 23 3S 0.03568 0.00510 0.00335 -0.01437 -0.02554 24 3PX -0.00015 0.00837 -0.01602 0.06154 0.01632 25 3PY -0.00466 0.01738 0.01227 -0.07221 0.03692 26 3PZ -0.01220 0.02821 0.00603 -0.02509 -0.03667 27 4XX 0.00009 -0.00217 0.00089 -0.00438 -0.00157 28 4YY -0.00214 -0.00037 -0.00117 0.00309 0.00777 29 4ZZ -0.00007 0.00265 -0.00011 0.00260 -0.00083 30 4XY 0.00198 -0.00173 -0.00026 0.00082 0.00670 31 4XZ -0.00022 -0.00064 0.00069 0.00131 0.00156 32 4YZ -0.00367 0.00012 0.00047 -0.00073 -0.01097 33 4 C 1S 0.01119 -0.00125 0.00259 0.00504 -0.00673 34 2S -0.02093 0.00228 -0.00790 -0.01053 0.01763 35 2PX -0.01413 0.00937 -0.03104 0.15434 -0.12091 36 2PY 0.01090 -0.05728 -0.03604 0.19646 0.01488 37 2PZ 0.03538 0.05799 0.01676 -0.07680 0.16405 38 3S -0.03567 0.00531 0.00332 -0.01432 0.02552 39 3PX 0.00020 0.00839 -0.01600 0.06152 -0.01627 40 3PY -0.00470 -0.01738 -0.01231 0.07223 0.03693 41 3PZ 0.01231 0.02814 0.00604 -0.02508 0.03669 42 4XX -0.00010 -0.00217 0.00089 -0.00437 0.00156 43 4YY 0.00215 -0.00038 -0.00116 0.00309 -0.00776 44 4ZZ 0.00008 0.00265 -0.00011 0.00260 0.00083 45 4XY 0.00198 0.00172 0.00027 -0.00083 0.00671 46 4XZ 0.00022 -0.00064 0.00069 0.00131 -0.00156 47 4YZ -0.00367 -0.00011 -0.00048 0.00074 -0.01097 48 5 C 1S -0.02373 0.00067 0.00393 -0.00059 -0.02737 49 2S 0.04993 0.00082 -0.00771 0.00098 0.06303 50 2PX 0.01227 0.10545 0.03933 -0.12515 0.10090 51 2PY -0.02921 -0.01619 0.00078 -0.03538 0.25435 52 2PZ 0.02249 -0.00104 -0.04127 0.23685 0.03123 53 3S 0.05780 -0.01189 -0.01685 0.01213 0.09502 54 3PX 0.00322 0.04405 0.01131 -0.03649 0.04763 55 3PY -0.00938 -0.01972 -0.00854 -0.00715 0.07515 56 3PZ 0.02116 0.00498 -0.01303 0.08431 0.01009 57 4XX -0.00268 0.00005 -0.00022 -0.00440 0.00056 58 4YY 0.00332 -0.00145 -0.00081 0.00260 -0.01169 59 4ZZ -0.00431 0.00113 0.00158 0.00350 0.00278 60 4XY 0.00059 0.00365 0.00091 -0.00121 0.00320 61 4XZ -0.00067 0.00388 0.00244 0.00454 0.00024 62 4YZ 0.00094 0.00052 -0.00121 0.00457 -0.00081 63 6 H 1S 0.03817 0.00194 -0.00455 0.02007 -0.13988 64 2S 0.02415 -0.00281 -0.00593 0.01918 -0.14217 65 7 C 1S -0.01409 0.00520 0.00041 0.00002 0.00884 66 2S 0.03007 -0.01149 -0.00046 0.00170 -0.01671 67 2PX -0.01762 0.22955 0.07274 0.12344 -0.12743 68 2PY 0.01119 0.01031 -0.01418 0.14022 0.01421 69 2PZ 0.04264 0.10540 0.07143 -0.15619 0.07836 70 3S 0.04059 -0.01718 -0.00832 0.00244 -0.05376 71 3PX 0.00243 0.10348 0.03534 0.05631 -0.06030 72 3PY 0.00919 -0.00081 -0.01006 0.06580 0.03113 73 3PZ 0.02059 0.04025 0.02587 -0.07065 0.02681 74 4XX 0.00244 -0.00088 0.00018 -0.00463 0.00344 75 4YY -0.00212 -0.00102 0.00008 -0.00205 0.00505 76 4ZZ -0.00060 0.00331 0.00082 0.00507 -0.00687 77 4XY -0.00149 0.00302 0.00087 0.00124 -0.00780 78 4XZ 0.00134 0.00828 0.00354 0.00201 0.00166 79 4YZ 0.00352 0.00011 0.00057 -0.00273 0.00143 80 8 H 1S 0.03154 -0.09964 -0.02812 -0.06370 0.08253 81 2S 0.02282 -0.06374 -0.00943 -0.04920 0.07450 82 9 H 1S 0.02596 0.12771 0.05396 0.01222 -0.02410 83 2S 0.01218 0.10026 0.04357 0.00923 -0.01498 84 10 C 1S 0.01411 0.00512 0.00044 0.00002 -0.00885 85 2S -0.03012 -0.01132 -0.00052 0.00170 0.01673 86 2PX 0.01832 0.22945 0.07275 0.12344 0.12742 87 2PY 0.01119 -0.01040 0.01417 -0.14011 0.01431 88 2PZ -0.04237 0.10565 0.07136 -0.15627 -0.07852 89 3S -0.04062 -0.01693 -0.00841 0.00241 0.05382 90 3PX -0.00211 0.10348 0.03533 0.05631 0.06030 91 3PY 0.00921 0.00077 0.01008 -0.06576 0.03117 92 3PZ -0.02049 0.04037 0.02583 -0.07070 -0.02686 93 4XX -0.00244 -0.00087 0.00017 -0.00463 -0.00344 94 4YY 0.00211 -0.00103 0.00009 -0.00205 -0.00505 95 4ZZ 0.00062 0.00332 0.00082 0.00507 0.00687 96 4XY -0.00150 -0.00302 -0.00087 -0.00124 -0.00779 97 4XZ -0.00132 0.00828 0.00353 0.00200 -0.00168 98 4YZ 0.00352 -0.00013 -0.00056 0.00272 0.00142 99 11 H 1S -0.03184 -0.09949 -0.02819 -0.06365 -0.08255 100 2S -0.02302 -0.06364 -0.00946 -0.04916 -0.07452 101 12 H 1S -0.02561 0.12784 0.05390 0.01216 0.02399 102 2S -0.01191 0.10032 0.04355 0.00918 0.01487 103 13 H 1S 0.03398 -0.00342 -0.00877 0.01603 0.11253 104 2S 0.02849 -0.00152 -0.00535 0.01587 0.10981 105 14 H 1S -0.03400 -0.00323 -0.00880 0.01615 -0.11249 106 2S -0.02850 -0.00137 -0.00539 0.01598 -0.10977 107 15 C 1S -0.00008 -0.01983 0.02043 -0.00013 -0.00002 108 2S 0.00016 0.04352 -0.04013 0.00100 0.00005 109 2PX -0.00040 0.00890 0.29898 0.03911 0.00012 110 2PY 0.19149 -0.00048 0.00034 0.00004 -0.00995 111 2PZ 0.00065 0.19833 -0.06929 0.01119 -0.00003 112 3S 0.00020 0.05137 -0.05412 0.00645 0.00005 113 3PX -0.00016 -0.00566 0.10989 0.00773 0.00005 114 3PY 0.08925 -0.00022 0.00015 0.00001 0.00177 115 3PZ 0.00026 0.08657 -0.01960 0.01498 -0.00002 116 4XX 0.00004 0.00313 -0.02269 -0.00375 0.00000 117 4YY -0.00007 -0.01636 0.02992 0.00468 -0.00001 118 4ZZ 0.00004 0.01230 -0.00794 -0.00148 0.00001 119 4XY 0.00392 -0.00001 0.00000 0.00000 0.00211 120 4XZ 0.00001 0.00182 -0.00457 0.00025 0.00000 121 4YZ -0.00850 0.00001 0.00000 0.00000 0.00432 122 16 H 1S 0.00026 0.00142 -0.19582 -0.02667 -0.00005 123 2S 0.00018 -0.00861 -0.14788 -0.02502 -0.00005 124 17 H 1S 0.00037 0.12925 -0.03838 0.00243 0.00002 125 2S 0.00024 0.07777 -0.03202 -0.01649 0.00001 126 18 O 1S -0.01673 0.01268 -0.02336 -0.00420 -0.00043 127 2S 0.03640 -0.02834 0.05166 0.00897 0.00279 128 2PX 0.20251 0.12825 -0.15365 -0.02092 -0.04583 129 2PY -0.02964 0.00082 0.02232 -0.01394 0.02123 130 2PZ -0.12203 -0.05224 0.18944 0.04666 -0.05296 131 3S 0.08710 -0.04961 0.10483 0.01784 -0.00135 132 3PX 0.10932 0.07145 -0.08055 -0.01164 -0.03273 133 3PY -0.00784 0.00897 0.00843 -0.00964 0.01290 134 3PZ -0.05895 -0.02958 0.10558 0.03037 -0.03688 135 4XX 0.00010 0.00066 -0.00830 -0.00066 -0.00101 136 4YY -0.00227 0.00029 0.00207 -0.00072 0.00157 137 4ZZ -0.00538 0.00302 -0.00039 -0.00006 0.00122 138 4XY 0.00861 0.00643 -0.00493 -0.00083 -0.00145 139 4XZ 0.00198 -0.00354 0.00343 0.00036 -0.00144 140 4YZ -0.00512 -0.00043 0.00948 0.00241 -0.00199 141 19 O 1S 0.01685 0.01261 -0.02330 -0.00419 0.00048 142 2S -0.03667 -0.02818 0.05153 0.00894 -0.00288 143 2PX -0.20152 0.12908 -0.15427 -0.02100 0.04584 144 2PY -0.02965 -0.00060 -0.02263 0.01385 0.02094 145 2PZ 0.12125 -0.05272 0.18971 0.04669 0.05291 146 3S -0.08761 -0.04921 0.10452 0.01777 0.00114 147 3PX -0.10879 0.07190 -0.08090 -0.01168 0.03274 148 3PY -0.00788 -0.00889 -0.00858 0.00959 0.01272 149 3PZ 0.05852 -0.02982 0.10570 0.03038 0.03685 150 4XX -0.00007 0.00066 -0.00831 -0.00066 0.00100 151 4YY 0.00227 0.00028 0.00209 -0.00071 -0.00155 152 4ZZ 0.00539 0.00300 -0.00038 -0.00005 -0.00122 153 4XY 0.00857 -0.00646 0.00495 0.00084 -0.00145 154 4XZ -0.00200 -0.00353 0.00343 0.00036 0.00144 155 4YZ -0.00509 0.00045 -0.00949 -0.00241 -0.00199 156 20 C 1S -0.04336 -0.00839 0.00351 -0.00433 0.00572 157 2S 0.08678 0.02274 -0.01057 0.00808 -0.00808 158 2PX 0.13312 -0.09465 0.13140 0.02800 0.01136 159 2PY 0.07254 0.02187 -0.00083 -0.01148 -0.00251 160 2PZ -0.20061 0.03076 -0.16418 -0.02593 0.02542 161 3S 0.13913 0.00827 -0.01235 0.01687 -0.04806 162 3PX 0.03547 -0.03423 0.04732 0.00533 0.00370 163 3PY 0.00531 0.00615 -0.00329 0.00032 0.01922 164 3PZ -0.05299 0.00405 -0.06059 -0.00700 0.01611 165 4XX -0.01109 -0.00026 -0.00660 -0.00396 -0.00159 166 4YY 0.00183 -0.00046 0.00231 0.00138 0.00149 167 4ZZ 0.00418 -0.00122 0.00650 0.00176 0.00186 168 4XY 0.01346 -0.00071 0.00452 0.00022 0.00122 169 4XZ 0.00594 -0.00538 0.00276 0.00139 -0.00025 170 4YZ -0.02184 0.00211 -0.00455 -0.00011 0.00319 171 21 H 1S 0.18963 -0.01034 0.08981 0.01445 -0.01378 172 2S 0.14809 -0.01140 0.07299 0.00773 -0.00324 173 22 C 1S 0.04332 -0.00858 0.00363 -0.00431 -0.00571 174 2S -0.08666 0.02312 -0.01081 0.00805 0.00806 175 2PX -0.13395 -0.09410 0.13106 0.02797 -0.01144 176 2PY 0.07227 -0.02219 0.00114 0.01153 -0.00277 177 2PZ 0.20118 0.02995 -0.16359 -0.02586 -0.02555 178 3S -0.13906 0.00886 -0.01275 0.01679 0.04801 179 3PX -0.03576 -0.03408 0.04722 0.00533 -0.00374 180 3PY 0.00522 -0.00616 0.00334 -0.00033 0.01915 181 3PZ 0.05314 0.00383 -0.06043 -0.00699 -0.01615 182 4XX 0.01110 -0.00030 -0.00657 -0.00395 0.00160 183 4YY -0.00181 -0.00045 0.00230 0.00138 -0.00150 184 4ZZ -0.00422 -0.00121 0.00649 0.00175 -0.00184 185 4XY 0.01348 0.00066 -0.00449 -0.00022 0.00121 186 4XZ -0.00595 -0.00536 0.00273 0.00138 0.00025 187 4YZ -0.02187 -0.00202 0.00449 0.00011 0.00320 188 23 H 1S -0.18991 -0.00958 0.08927 0.01439 0.01392 189 2S -0.14834 -0.01080 0.07256 0.00767 0.00336 31 32 33 34 35 O O O O O Eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 1 1 C 1S -0.00340 -0.00257 0.00623 -0.00441 -0.00779 2 2S 0.00585 0.00658 -0.01854 0.01273 0.01956 3 2PX 0.00258 -0.01293 0.05243 -0.01321 0.09603 4 2PY 0.01280 -0.05046 0.13678 -0.05861 -0.02138 5 2PZ 0.01552 0.03911 0.03087 -0.01267 0.06734 6 3S 0.01608 0.01085 0.01223 -0.01659 0.01464 7 3PX 0.00162 0.01054 0.05386 -0.02955 0.05666 8 3PY 0.00480 -0.00967 0.01683 -0.00961 -0.00987 9 3PZ 0.00692 -0.01470 0.01456 -0.00028 0.04228 10 4XX -0.00094 0.00034 -0.00514 0.00164 0.00136 11 4YY 0.00196 -0.00346 0.00662 -0.00264 -0.00411 12 4ZZ -0.00150 0.00076 -0.00026 -0.00010 -0.00218 13 4XY -0.00435 0.00588 -0.00129 0.00025 -0.00135 14 4XZ -0.00133 -0.00137 0.00402 -0.00234 -0.00624 15 4YZ 0.00223 -0.01022 -0.00122 0.00048 -0.00250 16 2 H 1S 0.01382 -0.03211 0.07865 -0.03230 -0.02012 17 2S 0.01005 -0.03593 0.08719 -0.02899 -0.02223 18 3 C 1S -0.00999 0.01763 0.01082 -0.00561 -0.00512 19 2S 0.02443 -0.04015 -0.02194 0.00832 0.01109 20 2PX -0.02178 0.07880 0.05003 -0.02597 0.06468 21 2PY -0.11440 0.19130 0.00072 0.00037 0.08214 22 2PZ 0.06216 -0.09322 -0.01739 0.01607 0.08552 23 3S 0.01837 -0.06649 -0.07767 0.05445 0.01064 24 3PX -0.00346 0.03124 0.03151 -0.02536 0.03992 25 3PY -0.03868 0.05039 0.01269 -0.00309 0.03213 26 3PZ 0.02363 -0.02971 -0.01971 0.01894 0.04545 27 4XX -0.00311 0.00315 -0.00321 0.00086 -0.00326 28 4YY 0.00326 -0.00571 0.00484 -0.00223 -0.00106 29 4ZZ -0.00360 0.00916 0.00062 -0.00079 0.00377 30 4XY -0.00094 0.00115 0.00197 -0.00123 -0.00182 31 4XZ 0.00264 -0.00609 0.00205 -0.00113 -0.00290 32 4YZ 0.00077 -0.00279 0.00018 0.00079 -0.00156 33 4 C 1S -0.00999 0.01764 -0.01084 0.00563 -0.00510 34 2S 0.02442 -0.04016 0.02196 -0.00835 0.01106 35 2PX -0.02171 0.07893 -0.05001 0.02586 0.06476 36 2PY 0.11435 -0.19122 0.00067 0.00053 -0.08216 37 2PZ 0.06205 -0.09345 0.01749 -0.01625 0.08540 38 3S 0.01832 -0.06649 0.07772 -0.05447 0.01053 39 3PX -0.00345 0.03126 -0.03149 0.02529 0.03998 40 3PY 0.03860 -0.05037 0.01265 -0.00302 -0.03214 41 3PZ 0.02359 -0.02977 0.01977 -0.01904 0.04537 42 4XX -0.00311 0.00315 0.00321 -0.00085 -0.00326 43 4YY 0.00326 -0.00571 -0.00484 0.00223 -0.00106 44 4ZZ -0.00360 0.00916 -0.00062 0.00079 0.00378 45 4XY 0.00093 -0.00115 0.00197 -0.00123 0.00182 46 4XZ 0.00265 -0.00609 -0.00205 0.00113 -0.00290 47 4YZ -0.00076 0.00278 0.00017 0.00079 0.00156 48 5 C 1S -0.00337 -0.00255 -0.00622 0.00442 -0.00777 49 2S 0.00579 0.00653 0.01853 -0.01275 0.01952 50 2PX 0.00243 -0.01305 -0.05238 0.01306 0.09596 51 2PY -0.01300 0.05032 0.13676 -0.05865 0.02128 52 2PZ 0.01546 0.03911 -0.03078 0.01254 0.06727 53 3S 0.01604 0.01078 -0.01228 0.01657 0.01465 54 3PX 0.00154 0.01048 -0.05382 0.02944 0.05668 55 3PY -0.00481 0.00965 0.01681 -0.00959 0.00986 56 3PZ 0.00693 -0.01471 -0.01454 0.00022 0.04223 57 4XX -0.00094 0.00035 0.00515 -0.00165 0.00137 58 4YY 0.00197 -0.00347 -0.00662 0.00265 -0.00410 59 4ZZ -0.00151 0.00077 0.00026 0.00010 -0.00218 60 4XY 0.00435 -0.00588 -0.00128 0.00025 0.00136 61 4XZ -0.00133 -0.00138 -0.00402 0.00235 -0.00624 62 4YZ -0.00222 0.01022 -0.00123 0.00048 0.00249 63 6 H 1S 0.01393 -0.03205 -0.07864 0.03233 -0.02008 64 2S 0.01018 -0.03587 -0.08718 0.02904 -0.02219 65 7 C 1S 0.00305 -0.02069 0.00249 -0.00130 -0.00272 66 2S -0.00755 0.04517 0.00034 0.00385 0.00792 67 2PX -0.08116 0.04531 0.15603 -0.08132 -0.08076 68 2PY 0.07394 -0.21886 0.01053 -0.00262 0.04214 69 2PZ 0.00723 -0.16437 0.09243 -0.04256 -0.06566 70 3S -0.00367 0.08487 -0.04624 -0.00040 -0.00105 71 3PX -0.03270 0.01867 0.06143 -0.02237 -0.03267 72 3PY 0.03465 -0.09031 0.04182 -0.01346 0.01866 73 3PZ 0.01607 -0.08317 0.06036 -0.02681 -0.02498 74 4XX 0.00434 -0.01049 -0.00122 0.00087 0.00329 75 4YY -0.00171 0.00682 0.00236 -0.00078 -0.00059 76 4ZZ -0.00109 -0.00219 0.00011 -0.00014 -0.00285 77 4XY -0.00072 0.00053 0.01121 -0.00584 -0.00004 78 4XZ -0.00448 -0.00226 0.00668 -0.00431 -0.00979 79 4YZ -0.00023 -0.00022 0.00379 -0.00185 -0.00003 80 8 H 1S 0.06085 -0.08557 -0.08471 0.04643 0.05431 81 2S 0.04164 -0.08613 -0.09766 0.06854 0.05677 82 9 H 1S -0.02003 -0.07968 0.11104 -0.05644 -0.05830 83 2S -0.02530 -0.07531 0.09573 -0.05356 -0.06189 84 10 C 1S 0.00306 -0.02069 -0.00248 0.00130 -0.00273 85 2S -0.00755 0.04516 -0.00036 -0.00386 0.00794 86 2PX -0.08130 0.04508 -0.15610 0.08148 -0.08065 87 2PY -0.07397 0.21897 0.01037 -0.00251 -0.04212 88 2PZ 0.00722 -0.16423 -0.09244 0.04267 -0.06554 89 3S -0.00376 0.08485 0.04620 0.00040 -0.00099 90 3PX -0.03280 0.01858 -0.06146 0.02243 -0.03267 91 3PY -0.03470 0.09035 0.04177 -0.01342 -0.01869 92 3PZ 0.01611 -0.08312 -0.06035 0.02685 -0.02488 93 4XX 0.00435 -0.01048 0.00123 -0.00088 0.00330 94 4YY -0.00171 0.00682 -0.00237 0.00079 -0.00059 95 4ZZ -0.00110 -0.00220 -0.00012 0.00014 -0.00286 96 4XY 0.00073 -0.00052 0.01122 -0.00584 0.00004 97 4XZ -0.00447 -0.00227 -0.00668 0.00433 -0.00977 98 4YZ 0.00023 0.00023 0.00379 -0.00185 0.00002 99 11 H 1S 0.06094 -0.08542 0.08483 -0.04656 0.05428 100 2S 0.04169 -0.08599 0.09779 -0.06867 0.05665 101 12 H 1S -0.02006 -0.07980 -0.11103 0.05653 -0.05816 102 2S -0.02534 -0.07541 -0.09573 0.05366 -0.06178 103 13 H 1S -0.06121 0.11464 0.01197 -0.01068 0.01678 104 2S -0.05787 0.11955 0.00970 -0.00877 0.01663 105 14 H 1S -0.06109 0.11471 -0.01200 0.01066 0.01681 106 2S -0.05776 0.11963 -0.00973 0.00875 0.01666 107 15 C 1S -0.03129 -0.01592 0.00002 0.00000 0.02087 108 2S 0.07639 0.03963 -0.00004 0.00001 -0.05255 109 2PX 0.15454 0.07162 -0.00007 -0.00005 0.06503 110 2PY -0.00006 -0.00003 -0.06905 -0.17978 -0.00019 111 2PZ -0.01797 0.00016 -0.00002 -0.00018 0.17947 112 3S 0.08255 0.04561 -0.00004 0.00002 -0.06790 113 3PX 0.06705 0.03035 -0.00003 -0.00001 0.00653 114 3PY -0.00001 -0.00001 -0.02100 -0.00553 -0.00002 115 3PZ -0.02674 0.00026 -0.00001 -0.00003 0.04819 116 4XX -0.00402 -0.00157 0.00000 0.00001 -0.01842 117 4YY -0.01126 -0.00388 0.00001 -0.00001 0.00293 118 4ZZ 0.01304 0.00461 -0.00001 -0.00001 0.01775 119 4XY 0.00000 0.00000 -0.01650 -0.01812 -0.00001 120 4XZ -0.00786 -0.00305 0.00000 -0.00001 0.00389 121 4YZ -0.00001 -0.00001 -0.00763 0.01713 0.00001 122 16 H 1S -0.05868 -0.02636 0.00003 0.00007 -0.10324 123 2S -0.06681 -0.02976 0.00003 0.00007 -0.09889 124 17 H 1S 0.05620 0.02391 -0.00002 -0.00010 0.12004 125 2S 0.05454 0.01113 -0.00001 -0.00011 0.15192 126 18 O 1S 0.03753 0.01426 0.01755 0.03613 -0.01838 127 2S -0.07466 -0.02609 -0.03954 -0.07274 0.03588 128 2PX 0.04362 0.02396 0.17528 0.06752 -0.13863 129 2PY 0.20906 0.08347 0.09678 0.41186 -0.10572 130 2PZ -0.11680 -0.03171 0.20968 -0.03309 -0.09809 131 3S -0.17868 -0.07435 -0.06324 -0.13349 0.08439 132 3PX 0.02997 0.01452 0.12777 0.04962 -0.09598 133 3PY 0.12853 0.05040 0.06163 0.27494 -0.06899 134 3PZ -0.07697 -0.02158 0.13964 -0.02367 -0.06042 135 4XX -0.00403 -0.00040 0.00513 -0.00060 -0.01004 136 4YY 0.01543 0.00641 0.00347 0.02029 -0.00696 137 4ZZ 0.00532 0.00242 -0.00345 -0.00182 0.00747 138 4XY 0.00010 -0.00003 0.00860 0.00813 -0.00210 139 4XZ -0.00067 -0.00041 0.00243 -0.00199 -0.00135 140 4YZ -0.00248 0.00081 0.00771 -0.00314 -0.00641 141 19 O 1S 0.03750 0.01424 -0.01758 -0.03613 -0.01843 142 2S -0.07460 -0.02606 0.03960 0.07275 0.03600 143 2PX 0.04362 0.02388 -0.17529 -0.06743 -0.13851 144 2PY -0.20876 -0.08336 0.09706 0.41178 0.10641 145 2PZ -0.11699 -0.03188 -0.20955 0.03359 -0.09772 146 3S -0.17855 -0.07429 0.06336 0.13352 0.08458 147 3PX 0.02996 0.01445 -0.12778 -0.04956 -0.09591 148 3PY -0.12835 -0.05033 0.06181 0.27488 0.06946 149 3PZ -0.07709 -0.02169 -0.13954 0.02400 -0.06016 150 4XX -0.00403 -0.00041 -0.00513 0.00061 -0.01003 151 4YY 0.01541 0.00641 -0.00348 -0.02029 -0.00700 152 4ZZ 0.00533 0.00242 0.00345 0.00180 0.00748 153 4XY -0.00010 0.00003 0.00860 0.00813 0.00211 154 4XZ -0.00067 -0.00041 -0.00242 0.00199 -0.00135 155 4YZ 0.00249 -0.00080 0.00771 -0.00317 0.00639 156 20 C 1S 0.01690 0.00694 0.01727 0.03095 -0.00024 157 2S -0.03771 -0.01691 -0.03513 -0.07035 0.00345 158 2PX -0.11956 -0.02820 -0.05562 0.07448 -0.12385 159 2PY 0.23112 0.11831 -0.00844 0.00367 -0.18246 160 2PZ -0.09953 -0.03292 -0.08245 -0.04463 -0.12773 161 3S -0.05891 -0.02342 -0.07136 -0.10616 0.00150 162 3PX -0.05942 -0.01765 -0.05559 -0.00849 -0.08673 163 3PY 0.05972 0.02881 0.01926 0.05223 -0.05860 164 3PZ -0.04601 -0.00578 -0.03757 0.01257 -0.08086 165 4XX 0.01016 0.00359 0.00611 -0.00543 0.00038 166 4YY -0.00909 -0.00439 0.00395 0.01151 0.00544 167 4ZZ 0.00694 0.00473 -0.00790 -0.00273 -0.00896 168 4XY 0.00674 0.00170 -0.00605 -0.00331 0.00188 169 4XZ -0.00731 -0.00269 0.00250 0.00899 0.00648 170 4YZ -0.00407 -0.00262 -0.00411 0.00351 0.00621 171 21 H 1S 0.10331 0.05197 0.00690 -0.00523 -0.04078 172 2S 0.09580 0.05555 0.01349 0.00964 -0.05588 173 22 C 1S 0.01688 0.00694 -0.01727 -0.03095 -0.00031 174 2S -0.03766 -0.01689 0.03514 0.07036 0.00361 175 2PX -0.11955 -0.02817 0.05562 -0.07418 -0.12399 176 2PY -0.23104 -0.11828 -0.00828 0.00344 0.18256 177 2PZ -0.09964 -0.03295 0.08243 0.04484 -0.12757 178 3S -0.05881 -0.02340 0.07138 0.10617 0.00171 179 3PX -0.05941 -0.01763 0.05558 0.00869 -0.08672 180 3PY -0.05964 -0.02880 0.01929 0.05218 0.05868 181 3PZ -0.04601 -0.00578 0.03758 -0.01241 -0.08090 182 4XX 0.01016 0.00359 -0.00613 0.00543 0.00040 183 4YY -0.00909 -0.00439 -0.00394 -0.01152 0.00543 184 4ZZ 0.00694 0.00473 0.00789 0.00275 -0.00898 185 4XY -0.00675 -0.00170 -0.00605 -0.00329 -0.00188 186 4XZ -0.00733 -0.00269 -0.00250 -0.00900 0.00647 187 4YZ 0.00406 0.00261 -0.00413 0.00351 -0.00619 188 23 H 1S 0.10330 0.05195 -0.00694 0.00527 -0.04082 189 2S 0.09581 0.05553 -0.01355 -0.00958 -0.05596 36 37 38 39 40 O O O O O Eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 1 1 C 1S 0.01044 0.00119 0.00071 0.01249 0.01316 2 2S -0.02698 0.00312 -0.00763 -0.02322 -0.02805 3 2PX 0.08845 -0.10028 -0.06208 0.12500 0.25651 4 2PY 0.05368 -0.02368 0.18182 0.07742 0.08083 5 2PZ -0.10171 0.23184 -0.05556 0.04040 0.16005 6 3S -0.02202 -0.05080 0.02050 -0.06297 -0.04164 7 3PX 0.04262 -0.04289 -0.02758 0.07267 0.19397 8 3PY 0.01139 0.02964 0.04898 0.05956 0.02282 9 3PZ -0.03863 0.09634 -0.02293 0.03566 0.14714 10 4XX 0.00064 -0.00141 -0.00777 0.01108 0.00719 11 4YY 0.00226 -0.00268 0.02072 0.00379 0.00185 12 4ZZ -0.00156 0.00579 -0.00930 -0.01078 -0.00811 13 4XY -0.00278 0.00455 -0.00177 -0.00378 -0.00204 14 4XZ 0.00615 0.00381 0.00469 0.00194 -0.00295 15 4YZ 0.00326 -0.00689 -0.00266 -0.00446 -0.00138 16 2 H 1S 0.02697 -0.02569 0.15223 0.03720 0.02194 17 2S 0.04169 -0.03580 0.16876 0.04305 0.05199 18 3 C 1S 0.00477 0.00273 -0.00196 -0.01121 -0.00591 19 2S -0.00547 -0.01589 0.00790 0.02349 0.01970 20 2PX -0.04991 0.14862 -0.00071 0.19337 0.11913 21 2PY 0.00436 -0.01651 -0.21059 -0.00891 0.02868 22 2PZ 0.05512 -0.12130 -0.02513 0.20519 0.15079 23 3S -0.04961 0.07021 -0.00321 0.05558 -0.04879 24 3PX -0.00357 0.02665 0.00323 0.12746 0.12039 25 3PY 0.02030 -0.04052 -0.07793 0.00525 0.07357 26 3PZ 0.00500 -0.00323 -0.02234 0.13576 0.09118 27 4XX -0.00022 -0.00152 -0.00351 -0.00665 -0.01019 28 4YY 0.00207 -0.00040 0.00856 0.00362 0.00345 29 4ZZ -0.00243 0.00732 -0.00763 0.00066 0.00538 30 4XY -0.00501 0.01190 -0.00292 -0.00790 0.00668 31 4XZ 0.00311 -0.00451 0.00649 0.00104 0.00071 32 4YZ 0.00530 -0.00993 0.00311 -0.00356 0.01175 33 4 C 1S -0.00476 -0.00272 -0.00197 -0.01119 0.00590 34 2S 0.00545 0.01588 0.00792 0.02345 -0.01962 35 2PX 0.04972 -0.14857 -0.00104 0.19351 -0.12017 36 2PY 0.00458 -0.01682 0.21058 0.00888 0.02885 37 2PZ -0.05530 0.12133 -0.02484 0.20513 -0.15148 38 3S 0.04961 -0.07021 -0.00326 0.05547 0.04896 39 3PX 0.00346 -0.02661 0.00313 0.12754 -0.12125 40 3PY 0.02037 -0.04060 0.07789 -0.00529 0.07361 41 3PZ -0.00510 0.00323 -0.02228 0.13572 -0.09166 42 4XX 0.00023 0.00152 -0.00351 -0.00666 0.01018 43 4YY -0.00208 0.00041 0.00856 0.00363 -0.00345 44 4ZZ 0.00242 -0.00732 -0.00765 0.00067 -0.00535 45 4XY -0.00501 0.01190 0.00293 0.00789 0.00666 46 4XZ -0.00311 0.00451 0.00650 0.00105 -0.00072 47 4YZ 0.00529 -0.00992 -0.00311 0.00356 0.01172 48 5 C 1S -0.01043 -0.00117 0.00073 0.01248 -0.01316 49 2S 0.02696 -0.00314 -0.00766 -0.02321 0.02814 50 2PX -0.08865 0.10030 -0.06186 0.12502 -0.25634 51 2PY 0.05348 -0.02331 -0.18181 -0.07744 0.08081 52 2PZ 0.10154 -0.23181 -0.05606 0.04049 -0.15985 53 3S 0.02197 0.05073 0.02049 -0.06284 0.04125 54 3PX -0.04273 0.04287 -0.02751 0.07269 -0.19392 55 3PY 0.01133 0.02978 -0.04895 -0.05952 0.02262 56 3PZ 0.03854 -0.09630 -0.02313 0.03571 -0.14687 57 4XX -0.00064 0.00142 -0.00777 0.01107 -0.00727 58 4YY -0.00225 0.00267 0.02072 0.00379 -0.00183 59 4ZZ 0.00156 -0.00578 -0.00930 -0.01078 0.00814 60 4XY -0.00277 0.00456 0.00177 0.00378 -0.00203 61 4XZ -0.00614 -0.00381 0.00469 0.00194 0.00291 62 4YZ 0.00326 -0.00689 0.00268 0.00448 -0.00138 63 6 H 1S -0.02687 0.02554 0.15225 0.03723 -0.02184 64 2S -0.04158 0.03564 0.16880 0.04310 -0.05189 65 7 C 1S 0.00999 -0.00302 -0.00650 0.00205 0.00748 66 2S -0.02396 0.00984 0.01912 -0.00734 -0.00924 67 2PX 0.14197 0.16963 0.00764 -0.05496 -0.07887 68 2PY -0.01382 0.01063 -0.27372 -0.09273 0.01318 69 2PZ 0.17310 -0.18144 0.03415 0.01725 -0.03526 70 3S -0.05244 0.02787 0.00795 -0.01557 -0.09894 71 3PX 0.07499 0.08638 0.00324 -0.01728 -0.04009 72 3PY -0.01217 -0.00202 -0.13289 -0.06114 0.01254 73 3PZ 0.06064 -0.11421 0.03272 -0.01017 -0.01899 74 4XX 0.00130 -0.00941 -0.00761 0.00246 0.00618 75 4YY 0.00038 0.00084 0.01219 0.00278 0.00400 76 4ZZ 0.00065 0.00559 -0.00679 -0.00717 -0.00915 77 4XY 0.00982 0.01124 0.00067 0.00033 -0.00312 78 4XZ 0.00983 0.00253 0.00308 -0.00570 -0.01278 79 4YZ 0.01005 -0.01133 -0.00382 -0.00203 -0.00325 80 8 H 1S -0.06161 -0.13916 -0.06458 0.01829 0.06719 81 2S -0.01797 -0.12495 -0.06749 0.04703 0.11837 82 9 H 1S 0.14066 -0.00336 -0.03765 -0.04872 -0.08663 83 2S 0.14967 0.00231 -0.04299 -0.04226 -0.10196 84 10 C 1S -0.00999 0.00303 -0.00649 0.00204 -0.00756 85 2S 0.02397 -0.00987 0.01909 -0.00731 0.00942 86 2PX -0.14188 -0.16962 0.00744 -0.05503 0.07893 87 2PY -0.01357 0.01015 0.27372 0.09269 0.01324 88 2PZ -0.17305 0.18140 0.03464 0.01720 0.03499 89 3S 0.05246 -0.02789 0.00790 -0.01560 0.09919 90 3PX -0.07496 -0.08639 0.00316 -0.01735 0.04017 91 3PY -0.01207 -0.00228 0.13289 0.06110 0.01256 92 3PZ -0.06061 0.11416 0.03296 -0.01012 0.01878 93 4XX -0.00130 0.00941 -0.00759 0.00246 -0.00621 94 4YY -0.00038 -0.00084 0.01218 0.00278 -0.00398 95 4ZZ -0.00065 -0.00559 -0.00679 -0.00717 0.00914 96 4XY 0.00982 0.01124 -0.00067 -0.00033 -0.00312 97 4XZ -0.00981 -0.00251 0.00308 -0.00570 0.01275 98 4YZ 0.01005 -0.01133 0.00382 0.00204 -0.00325 99 11 H 1S 0.06158 0.13918 -0.06443 0.01832 -0.06723 100 2S 0.01793 0.12496 -0.06731 0.04701 -0.11827 101 12 H 1S -0.14063 0.00350 -0.03757 -0.04878 0.08651 102 2S -0.14964 -0.00215 -0.04291 -0.04236 0.10167 103 13 H 1S -0.05623 0.12078 -0.06919 -0.02894 -0.02585 104 2S -0.06636 0.15119 -0.08100 -0.03235 -0.05063 105 14 H 1S 0.05619 -0.12071 -0.06938 -0.02887 0.02584 106 2S 0.06631 -0.15112 -0.08123 -0.03227 0.05062 107 15 C 1S 0.00000 -0.00001 0.00484 -0.00072 0.00003 108 2S -0.00001 0.00002 -0.01384 0.00373 -0.00006 109 2PX 0.00002 -0.00002 0.03283 -0.07144 -0.00026 110 2PY -0.01498 0.00166 -0.00002 0.00004 0.00727 111 2PZ 0.00004 -0.00008 0.08196 -0.11324 -0.00011 112 3S -0.00001 0.00002 -0.01437 0.00066 -0.00013 113 3PX 0.00001 0.00000 0.00506 -0.00274 -0.00005 114 3PY 0.01074 0.00629 -0.00001 0.00002 0.01237 115 3PZ 0.00002 -0.00002 0.02067 -0.01321 0.00019 116 4XX -0.00001 0.00001 -0.00861 0.01578 0.00007 117 4YY -0.00001 0.00000 -0.00006 0.00385 0.00001 118 4ZZ 0.00001 -0.00001 0.00936 -0.02004 -0.00007 119 4XY 0.00913 0.00345 0.00000 0.00001 0.00582 120 4XZ 0.00000 0.00000 0.00053 0.00060 0.00000 121 4YZ 0.01718 0.00727 -0.00001 0.00002 0.00599 122 16 H 1S -0.00003 0.00004 -0.04717 0.08541 0.00033 123 2S -0.00002 0.00005 -0.05044 0.11073 0.00051 124 17 H 1S 0.00003 -0.00007 0.05915 -0.10842 -0.00032 125 2S 0.00002 -0.00009 0.07279 -0.14169 -0.00058 126 18 O 1S 0.00438 0.00152 -0.00621 0.00386 -0.00234 127 2S -0.00428 -0.00463 0.01234 -0.00699 0.00184 128 2PX -0.17423 -0.06312 -0.06111 0.10714 -0.07119 129 2PY 0.09812 0.05446 -0.03249 0.00041 0.00148 130 2PZ -0.24704 -0.11955 -0.06056 0.16841 -0.07387 131 3S -0.03602 0.00559 0.02749 -0.02263 0.02618 132 3PX -0.13318 -0.04300 -0.04357 0.07745 -0.05999 133 3PY 0.06143 0.03938 -0.02186 -0.00021 0.00647 134 3PZ -0.16753 -0.08411 -0.04201 0.12555 -0.06554 135 4XX -0.00450 -0.00312 -0.00401 0.00661 0.00114 136 4YY 0.00625 0.00197 -0.00166 0.00056 -0.00072 137 4ZZ 0.00321 0.00022 0.00221 -0.00374 -0.00435 138 4XY -0.00616 -0.00148 -0.00085 0.00285 -0.00242 139 4XZ -0.00109 -0.00036 -0.00081 0.00132 0.00043 140 4YZ -0.01006 -0.00527 -0.00312 0.00633 -0.00286 141 19 O 1S -0.00439 -0.00151 -0.00621 0.00387 0.00230 142 2S 0.00430 0.00461 0.01234 -0.00699 -0.00181 143 2PX 0.17412 0.06320 -0.06120 0.10728 0.07248 144 2PY 0.09801 0.05432 0.03247 -0.00045 0.00162 145 2PZ 0.24707 0.11975 -0.06066 0.16864 0.07540 146 3S 0.03608 -0.00565 0.02748 -0.02268 -0.02576 147 3PX 0.13311 0.04306 -0.04365 0.07754 0.06105 148 3PY 0.06136 0.03930 0.02184 0.00020 0.00651 149 3PZ 0.16754 0.08425 -0.04208 0.12571 0.06677 150 4XX 0.00450 0.00313 -0.00401 0.00662 -0.00116 151 4YY -0.00624 -0.00196 -0.00166 0.00057 0.00070 152 4ZZ -0.00322 -0.00023 0.00221 -0.00374 0.00433 153 4XY -0.00616 -0.00148 0.00085 -0.00285 -0.00247 154 4XZ 0.00109 0.00036 -0.00081 0.00132 -0.00043 155 4YZ -0.01006 -0.00528 0.00312 -0.00634 -0.00289 156 20 C 1S -0.00396 -0.00533 0.00346 -0.01309 -0.00041 157 2S 0.01443 0.00846 -0.00540 0.03295 0.00352 158 2PX 0.06827 0.04153 -0.04077 0.03638 -0.07602 159 2PY 0.02126 0.01546 -0.07049 0.02277 0.01327 160 2PZ 0.03289 0.00483 -0.01755 -0.00904 -0.10194 161 3S -0.03881 0.03300 -0.01009 0.03758 0.00140 162 3PX 0.06163 0.01583 -0.02912 0.01482 -0.08095 163 3PY 0.04193 0.00389 -0.02061 0.01827 -0.01826 164 3PZ 0.00485 0.02487 -0.01763 0.00810 -0.07102 165 4XX -0.01179 -0.00671 0.00324 -0.01369 -0.00971 166 4YY 0.00249 0.00148 0.00236 0.00225 0.00211 167 4ZZ 0.00724 0.00411 -0.00537 0.00947 0.00518 168 4XY 0.00318 0.00175 0.00108 0.00084 -0.00513 169 4XZ -0.00162 0.00018 0.00258 -0.00409 -0.00506 170 4YZ 0.00352 0.00071 0.00252 -0.00145 -0.00737 171 21 H 1S 0.01308 0.01733 -0.03249 0.04368 0.06516 172 2S 0.00240 0.01920 -0.03080 0.03402 0.07020 173 22 C 1S 0.00396 0.00532 0.00345 -0.01308 0.00052 174 2S -0.01442 -0.00844 -0.00537 0.03295 -0.00369 175 2PX -0.06826 -0.04142 -0.04075 0.03639 0.07464 176 2PY 0.02136 0.01532 0.07049 -0.02275 0.01377 177 2PZ -0.03283 -0.00478 -0.01750 -0.00904 0.10086 178 3S 0.03884 -0.03295 -0.01005 0.03750 -0.00215 179 3PX -0.06159 -0.01575 -0.02907 0.01481 0.08011 180 3PY 0.04195 0.00387 0.02063 -0.01829 -0.01782 181 3PZ -0.00481 -0.02482 -0.01761 0.00804 0.07022 182 4XX 0.01180 0.00670 0.00323 -0.01368 0.00964 183 4YY -0.00249 -0.00149 0.00236 0.00225 -0.00209 184 4ZZ -0.00725 -0.00410 -0.00537 0.00947 -0.00511 185 4XY 0.00319 0.00175 -0.00108 -0.00084 -0.00520 186 4XZ 0.00162 -0.00018 0.00258 -0.00409 0.00503 187 4YZ 0.00352 0.00072 -0.00251 0.00145 -0.00745 188 23 H 1S -0.01316 -0.01726 -0.03248 0.04364 -0.06503 189 2S -0.00247 -0.01912 -0.03078 0.03395 -0.06984 41 42 43 44 45 O V V V V Eigenvalues -- -0.18560 -0.00698 0.01018 0.08377 0.11232 1 1 C 1S 0.00477 0.02869 0.00888 0.02361 -0.04188 2 2S -0.02232 -0.05160 -0.04396 -0.04891 0.06231 3 2PX -0.03623 0.29276 0.00852 0.00128 -0.03370 4 2PY -0.00612 0.09308 0.01704 -0.07475 0.08539 5 2PZ -0.02514 0.18151 0.01220 0.00257 -0.01073 6 3S 0.04315 -0.21395 0.08526 -0.26259 0.59790 7 3PX -0.01448 0.37268 0.00237 -0.00403 -0.12791 8 3PY -0.03916 0.10319 -0.02676 -0.16913 0.23998 9 3PZ -0.04427 0.21526 0.03799 0.04875 0.06936 10 4XX 0.01129 -0.00023 0.01994 -0.00062 -0.00327 11 4YY -0.00294 0.00196 -0.00423 0.00823 -0.00911 12 4ZZ -0.00574 0.00750 -0.01351 -0.00332 0.00294 13 4XY 0.00115 0.00500 0.00006 -0.00252 0.00056 14 4XZ 0.00523 0.00382 0.00881 0.00655 0.00084 15 4YZ -0.00006 0.00467 0.00029 -0.00383 -0.00171 16 2 H 1S -0.01297 0.01340 -0.01333 0.02886 -0.02887 17 2S -0.00672 0.05563 -0.01283 0.42855 -0.62110 18 3 C 1S 0.00193 -0.00459 -0.00664 0.02283 -0.02044 19 2S -0.00977 0.00462 0.01379 -0.05093 0.02315 20 2PX 0.15393 -0.12089 0.20311 -0.03987 0.07619 21 2PY 0.02339 -0.03532 0.00577 -0.03600 0.05717 22 2PZ 0.11310 -0.10350 0.15753 0.02653 -0.09758 23 3S -0.02483 0.03359 -0.00373 -0.24321 0.42080 24 3PX 0.12959 -0.17341 0.29983 -0.08822 0.15495 25 3PY 0.00738 -0.02163 0.06007 -0.06199 0.11739 26 3PZ 0.08435 -0.15027 0.17011 0.09420 -0.19311 27 4XX 0.00249 -0.01610 -0.00016 -0.00056 0.00122 28 4YY -0.00187 0.00378 -0.00174 -0.00386 -0.00098 29 4ZZ -0.00267 0.00942 -0.00073 0.00527 -0.00295 30 4XY -0.00494 0.00826 0.01077 0.00493 -0.00732 31 4XZ 0.00085 0.00539 0.00101 -0.00229 0.00122 32 4YZ -0.00555 0.01371 0.00908 -0.00596 0.00807 33 4 C 1S 0.00197 -0.00461 0.00661 0.02284 -0.02046 34 2S -0.00992 0.00468 -0.01374 -0.05094 0.02319 35 2PX 0.15308 -0.11992 -0.20377 -0.03995 0.07626 36 2PY -0.02321 0.03531 0.00595 0.03599 -0.05709 37 2PZ 0.11202 -0.10272 -0.15806 0.02650 -0.09759 38 3S -0.02435 0.03346 0.00408 -0.24343 0.42091 39 3PX 0.12863 -0.17199 -0.30083 -0.08829 0.15519 40 3PY -0.00683 0.02133 0.06012 0.06189 -0.11736 41 3PZ 0.08374 -0.14951 -0.17091 0.09407 -0.19310 42 4XX 0.00255 -0.01610 0.00005 -0.00056 0.00123 43 4YY -0.00189 0.00378 0.00176 -0.00387 -0.00097 44 4ZZ -0.00270 0.00940 0.00079 0.00528 -0.00296 45 4XY 0.00499 -0.00833 0.01072 -0.00493 0.00732 46 4XZ 0.00085 0.00540 -0.00097 -0.00230 0.00122 47 4YZ 0.00563 -0.01376 0.00901 0.00595 -0.00807 48 5 C 1S 0.00467 0.02869 -0.00872 0.02361 -0.04189 49 2S -0.02210 -0.05178 0.04368 -0.04894 0.06233 50 2PX -0.03792 0.29294 -0.00691 0.00134 -0.03383 51 2PY 0.00666 -0.09321 0.01652 0.07473 -0.08532 52 2PZ -0.02616 0.18156 -0.01116 0.00267 -0.01090 53 3S 0.04336 -0.21310 -0.08652 -0.26241 0.59806 54 3PX -0.01589 0.37281 -0.00016 -0.00392 -0.12824 55 3PY 0.03924 -0.10304 -0.02739 0.16921 -0.23982 56 3PZ -0.04521 0.21543 -0.03664 0.04896 0.06919 57 4XX 0.01123 -0.00013 -0.01992 -0.00063 -0.00326 58 4YY -0.00295 0.00193 0.00423 0.00823 -0.00911 59 4ZZ -0.00568 0.00742 0.01355 -0.00331 0.00293 60 4XY -0.00116 -0.00501 0.00003 0.00251 -0.00055 61 4XZ 0.00524 0.00387 -0.00877 0.00656 0.00083 62 4YZ 0.00006 -0.00467 0.00025 0.00384 0.00171 63 6 H 1S -0.01310 0.01330 0.01336 0.02886 -0.02885 64 2S -0.00707 0.05548 0.01300 0.42861 -0.62093 65 7 C 1S 0.01159 -0.01415 0.01539 0.05242 0.00916 66 2S -0.02708 0.02568 -0.03223 -0.07736 -0.00296 67 2PX -0.00766 0.01034 -0.02044 0.09419 0.10178 68 2PY 0.00758 -0.01781 -0.02734 -0.05151 -0.02523 69 2PZ 0.04296 -0.02646 0.05409 -0.08101 0.00525 70 3S -0.03953 0.13027 -0.14353 -0.73836 -0.26413 71 3PX -0.01349 0.01237 -0.05376 0.18147 0.21125 72 3PY 0.00265 0.01366 -0.04797 -0.19726 -0.15822 73 3PZ 0.03371 -0.02004 0.04196 -0.16130 0.07258 74 4XX 0.00185 0.00648 0.00246 0.01073 0.00044 75 4YY -0.00254 0.00566 -0.00080 -0.00369 -0.00066 76 4ZZ 0.00264 -0.01494 -0.00080 0.00228 -0.00188 77 4XY 0.00039 0.00588 -0.00100 -0.00322 -0.00055 78 4XZ 0.00388 -0.01388 0.00239 -0.00026 -0.00083 79 4YZ 0.00099 -0.00203 0.00225 0.00681 -0.00837 80 8 H 1S -0.00198 0.02830 0.00560 0.03637 0.00735 81 2S -0.02509 0.04307 0.00676 0.67031 0.34972 82 9 H 1S 0.01937 -0.06088 0.01264 0.01249 -0.01632 83 2S 0.04957 -0.20058 0.09760 0.34459 -0.17681 84 10 C 1S 0.01154 -0.01408 -0.01547 0.05242 0.00919 85 2S -0.02700 0.02551 0.03238 -0.07735 -0.00298 86 2PX -0.00717 0.01022 0.02055 0.09421 0.10182 87 2PY -0.00754 0.01799 -0.02718 0.05156 0.02532 88 2PZ 0.04311 -0.02612 -0.05419 -0.08095 0.00530 89 3S -0.03876 0.12962 0.14423 -0.73844 -0.26478 90 3PX -0.01323 0.01208 0.05394 0.18146 0.21129 91 3PY -0.00257 -0.01339 -0.04798 0.19730 0.15836 92 3PZ 0.03378 -0.01968 -0.04202 -0.16096 0.07290 93 4XX 0.00181 0.00651 -0.00242 0.01073 0.00045 94 4YY -0.00256 0.00565 0.00083 -0.00368 -0.00067 95 4ZZ 0.00270 -0.01496 0.00071 0.00227 -0.00186 96 4XY -0.00041 -0.00586 -0.00103 0.00322 0.00055 97 4XZ 0.00397 -0.01388 -0.00248 -0.00026 -0.00082 98 4YZ -0.00101 0.00202 0.00227 -0.00682 0.00837 99 11 H 1S -0.00243 0.02838 -0.00541 0.03637 0.00734 100 2S -0.02592 0.04312 -0.00636 0.67022 0.35005 101 12 H 1S 0.01991 -0.06086 -0.01302 0.01247 -0.01628 102 2S 0.05019 -0.20022 -0.09894 0.34453 -0.17656 103 13 H 1S 0.00331 -0.02128 -0.01098 0.02990 -0.02736 104 2S 0.00377 -0.06231 -0.06775 0.37780 -0.61063 105 14 H 1S 0.00350 -0.02134 0.01086 0.02991 -0.02734 106 2S 0.00417 -0.06267 0.06731 0.37782 -0.61079 107 15 C 1S -0.00840 -0.00001 0.00000 0.05871 0.04876 108 2S 0.02052 0.00331 0.00001 -0.10858 -0.07173 109 2PX 0.07240 0.00107 -0.00001 0.05308 0.05283 110 2PY 0.00002 -0.00015 0.06594 0.00008 -0.00028 111 2PZ 0.02597 -0.02192 -0.00006 -0.19215 -0.16868 112 3S 0.04375 -0.02244 -0.00012 -0.80853 -0.80824 113 3PX 0.01172 0.01856 0.00005 0.17803 0.14554 114 3PY 0.00007 -0.00027 0.11960 0.00022 -0.00069 115 3PZ -0.05634 -0.04078 -0.00008 -0.48237 -0.43497 116 4XX -0.01839 -0.00012 0.00000 0.01075 0.00338 117 4YY -0.00229 -0.00337 0.00000 0.00118 -0.00217 118 4ZZ 0.01982 0.00331 0.00000 0.00492 0.00639 119 4XY 0.00002 0.00004 -0.01363 0.00000 0.00002 120 4XZ 0.00044 0.00052 0.00000 0.00824 0.00557 121 4YZ 0.00001 0.00002 -0.00626 0.00000 -0.00002 122 16 H 1S -0.09040 -0.00388 0.00000 0.03351 0.02902 123 2S -0.14838 -0.00368 0.00002 0.46171 0.43000 124 17 H 1S 0.08854 0.01615 0.00003 0.02913 0.04102 125 2S 0.16262 0.08577 0.00027 0.84989 0.84369 126 18 O 1S 0.00598 -0.00570 -0.01759 0.01155 -0.00901 127 2S -0.00548 0.00813 0.04333 -0.03192 0.00983 128 2PX -0.18601 -0.01652 0.12499 -0.01593 0.06028 129 2PY 0.02670 0.01482 0.01599 -0.01250 0.02712 130 2PZ -0.21731 -0.08100 0.08180 0.00351 -0.00492 131 3S -0.06515 0.07359 0.11235 -0.11304 0.12062 132 3PX -0.15637 -0.00553 0.10855 -0.03685 0.07015 133 3PY 0.01195 0.02624 0.00833 -0.07049 0.05114 134 3PZ -0.17811 -0.09819 0.09507 0.04658 0.02221 135 4XX 0.00411 0.00191 -0.01483 -0.00271 -0.00458 136 4YY 0.00348 -0.00090 0.00162 -0.00300 -0.00382 137 4ZZ 0.00102 -0.00595 0.00722 -0.00046 -0.00319 138 4XY -0.00706 0.00052 0.00326 -0.00060 -0.00354 139 4XZ 0.00027 -0.00120 0.00156 0.01157 0.00505 140 4YZ -0.00294 0.00122 0.00246 -0.00326 -0.00296 141 19 O 1S 0.00600 -0.00578 0.01756 0.01155 -0.00914 142 2S -0.00550 0.00835 -0.04328 -0.03193 0.01004 143 2PX -0.18558 -0.01576 -0.12502 -0.01592 0.06020 144 2PY -0.02656 -0.01483 0.01595 0.01250 -0.02729 145 2PZ -0.21687 -0.08048 -0.08214 0.00354 -0.00482 146 3S -0.06530 0.07408 -0.11192 -0.11303 0.12210 147 3PX -0.15599 -0.00488 -0.10851 -0.03682 0.06998 148 3PY -0.01180 -0.02619 0.00824 0.07046 -0.05154 149 3PZ -0.17771 -0.09762 -0.09552 0.04662 0.02239 150 4XX 0.00410 0.00183 0.01484 -0.00271 -0.00463 151 4YY 0.00348 -0.00089 -0.00163 -0.00300 -0.00384 152 4ZZ 0.00106 -0.00590 -0.00725 -0.00046 -0.00325 153 4XY 0.00704 -0.00054 0.00326 0.00059 0.00353 154 4XZ 0.00027 -0.00120 -0.00157 0.01157 0.00507 155 4YZ 0.00293 -0.00123 0.00245 0.00326 0.00295 156 20 C 1S -0.01564 -0.01154 -0.05218 0.01390 -0.00958 157 2S 0.02644 0.03757 0.11180 -0.04164 0.00091 158 2PX 0.21975 0.15801 0.23767 -0.01562 0.06777 159 2PY 0.08631 0.03360 0.07438 -0.03084 0.05605 160 2PZ 0.17676 0.09847 0.20998 0.03478 -0.11985 161 3S 0.11596 -0.00340 0.27502 -0.14090 0.29374 162 3PX 0.14310 0.20227 0.31556 -0.07913 0.14881 163 3PY 0.07605 0.00719 0.23625 -0.04987 0.12609 164 3PZ 0.13578 0.07969 0.11724 0.10454 -0.27843 165 4XX 0.00834 -0.00551 -0.00424 0.00188 0.00358 166 4YY -0.00090 0.00098 -0.00407 -0.00079 -0.00559 167 4ZZ -0.01023 -0.00182 -0.00641 0.00347 -0.00127 168 4XY -0.01164 -0.01372 0.01139 0.00153 -0.00286 169 4XZ 0.00279 -0.01144 0.00572 0.00155 -0.00414 170 4YZ -0.01260 -0.01069 0.00813 -0.00259 0.01276 171 21 H 1S -0.00966 0.02433 -0.06322 0.00917 -0.03355 172 2S -0.04001 0.06076 -0.35365 0.28050 -0.60394 173 22 C 1S -0.01559 -0.01179 0.05207 0.01389 -0.00963 174 2S 0.02632 0.03812 -0.11151 -0.04164 0.00104 175 2PX 0.22022 0.15942 -0.23685 -0.01560 0.06747 176 2PY -0.08635 -0.03408 0.07428 0.03081 -0.05610 177 2PZ 0.17739 0.09971 -0.20951 0.03480 -0.11983 178 3S 0.11577 -0.00221 -0.27473 -0.14071 0.29373 179 3PX 0.14361 0.20393 -0.31448 -0.07920 0.14855 180 3PY -0.07622 -0.00835 0.23626 0.04986 -0.12657 181 3PZ 0.13628 0.08038 -0.11682 0.10456 -0.27855 182 4XX 0.00842 -0.00552 0.00420 0.00188 0.00358 183 4YY -0.00093 0.00095 0.00406 -0.00079 -0.00557 184 4ZZ -0.01024 -0.00184 0.00642 0.00347 -0.00130 185 4XY 0.01160 0.01366 0.01147 -0.00153 0.00288 186 4XZ 0.00283 -0.01139 -0.00578 0.00155 -0.00411 187 4YZ 0.01255 0.01064 0.00818 0.00258 -0.01277 188 23 H 1S -0.01005 0.02397 0.06327 0.00916 -0.03364 189 2S -0.04040 0.05895 0.35380 0.28046 -0.60457 46 47 48 49 50 V V V V V Eigenvalues -- 0.11912 0.12247 0.12316 0.13517 0.14425 1 1 C 1S 0.01238 -0.01049 0.00420 -0.00805 -0.00995 2 2S -0.02178 0.01824 -0.01728 0.02446 0.01454 3 2PX 0.20603 -0.13218 0.04625 -0.02647 -0.03306 4 2PY 0.06440 -0.07473 0.06463 0.02535 -0.00294 5 2PZ 0.09794 -0.06827 -0.02032 -0.02583 0.01736 6 3S -0.13099 0.09276 -0.00667 0.04277 0.14130 7 3PX 0.26440 -0.25763 0.08147 -0.11185 0.05473 8 3PY 0.13850 -0.21262 0.14003 0.09451 0.01816 9 3PZ 0.14762 -0.00996 0.04911 -0.18970 -0.00179 10 4XX -0.00751 0.00140 0.00518 -0.00037 -0.00387 11 4YY -0.00255 0.00264 -0.00867 -0.00709 0.00508 12 4ZZ 0.01370 -0.00795 0.00167 0.00656 -0.00244 13 4XY 0.00781 -0.00710 0.01066 -0.00574 0.00282 14 4XZ 0.00240 -0.00433 -0.00482 -0.00070 -0.00047 15 4YZ 0.00722 -0.00386 -0.00070 -0.00433 0.00345 16 2 H 1S -0.01955 0.01699 -0.02672 -0.02469 0.01517 17 2S -0.09523 0.19725 -0.19995 -0.22177 -0.05027 18 3 C 1S 0.01470 -0.01389 -0.03529 -0.01151 0.01730 19 2S -0.02919 0.03780 0.05255 0.02268 -0.04601 20 2PX -0.20595 0.06591 0.03714 0.04256 0.01084 21 2PY 0.01523 -0.01168 0.05003 0.01765 -0.02915 22 2PZ -0.17787 0.06556 -0.10413 0.00501 0.07790 23 3S -0.08452 0.08296 0.54823 0.13734 -0.28701 24 3PX -0.36861 0.17619 0.09355 0.06051 -0.04079 25 3PY -0.00939 0.03815 0.19824 0.03493 -0.12820 26 3PZ -0.25813 0.09354 -0.21338 -0.02194 0.10601 27 4XX -0.00906 0.00561 -0.00678 -0.00169 0.00609 28 4YY 0.00701 -0.00490 0.00459 0.00140 -0.00424 29 4ZZ 0.00669 -0.00228 -0.00539 -0.00081 -0.00409 30 4XY -0.00973 0.00309 -0.00610 -0.00813 0.00193 31 4XZ 0.00162 -0.00398 0.00395 0.00211 0.00252 32 4YZ -0.00498 0.00080 0.00976 -0.00140 -0.00318 33 4 C 1S -0.01460 0.01312 -0.03561 -0.01150 0.01720 34 2S 0.02903 -0.03663 0.05339 0.02269 -0.04587 35 2PX 0.20592 -0.06500 0.03915 0.04247 0.01103 36 2PY 0.01534 -0.01282 -0.04965 -0.01758 0.02879 37 2PZ 0.17814 -0.06786 -0.10230 0.00502 0.07759 38 3S 0.08308 -0.07088 0.55038 0.13676 -0.28446 39 3PX 0.36845 -0.17392 0.09833 0.06041 -0.03998 40 3PY -0.00887 0.03384 -0.19869 -0.03524 0.12853 41 3PZ 0.25857 -0.09816 -0.21075 -0.02198 0.10500 42 4XX 0.00908 -0.00575 -0.00664 -0.00170 0.00608 43 4YY -0.00703 0.00500 0.00448 0.00138 -0.00420 44 4ZZ -0.00667 0.00217 -0.00546 -0.00080 -0.00410 45 4XY -0.00973 0.00322 0.00600 0.00813 -0.00192 46 4XZ -0.00163 0.00406 0.00387 0.00212 0.00251 47 4YZ -0.00495 0.00060 -0.00979 0.00140 0.00319 48 5 C 1S -0.01236 0.01046 0.00391 -0.00799 -0.01014 49 2S 0.02179 -0.01839 -0.01677 0.02434 0.01482 50 2PX -0.20607 0.13292 0.04290 -0.02637 -0.03326 51 2PY 0.06456 -0.07618 -0.06291 -0.02511 0.00195 52 2PZ -0.09782 0.06771 -0.02205 -0.02579 0.01724 53 3S 0.13081 -0.09134 -0.00411 0.04196 0.14501 54 3PX -0.26459 0.25874 0.07532 -0.11180 0.05442 55 3PY 0.13888 -0.21584 -0.13557 -0.09340 -0.02110 56 3PZ -0.14763 0.01071 0.04838 -0.18954 -0.00192 57 4XX 0.00750 -0.00130 0.00523 -0.00037 -0.00388 58 4YY 0.00256 -0.00284 -0.00862 -0.00710 0.00507 59 4ZZ -0.01369 0.00798 0.00147 0.00657 -0.00245 60 4XY 0.00784 -0.00730 -0.01048 0.00575 -0.00283 61 4XZ -0.00238 0.00422 -0.00492 -0.00070 -0.00050 62 4YZ 0.00723 -0.00384 0.00079 0.00432 -0.00347 63 6 H 1S 0.01964 -0.01763 -0.02631 -0.02466 0.01505 64 2S 0.09579 -0.20275 -0.19605 -0.22029 -0.05558 65 7 C 1S 0.00829 0.02093 0.01850 -0.03957 -0.00561 66 2S -0.00738 -0.00504 -0.01709 0.04339 0.00177 67 2PX 0.04561 0.02507 -0.11954 0.11337 -0.09430 68 2PY 0.05797 -0.05349 -0.02520 0.06766 0.01896 69 2PZ -0.02589 -0.01300 -0.14041 0.08821 0.01739 70 3S -0.13181 -0.45019 -0.39655 0.70654 0.14490 71 3PX 0.15018 0.08167 -0.34245 0.30760 -0.28068 72 3PY 0.15432 -0.10285 -0.13566 0.19182 0.03921 73 3PZ -0.04626 0.00918 -0.36406 0.20453 0.03913 74 4XX 0.00358 0.00009 0.00593 -0.00342 -0.00481 75 4YY 0.00717 -0.00137 0.00097 -0.00205 -0.00171 76 4ZZ -0.00919 0.00877 -0.00229 -0.00287 0.00400 77 4XY 0.00505 -0.00113 0.01141 -0.00253 0.00577 78 4XZ -0.00815 0.00758 0.01271 0.00043 -0.00028 79 4YZ -0.00192 0.00068 0.00398 -0.00403 -0.00053 80 8 H 1S 0.02401 -0.01453 -0.03234 0.00351 -0.02955 81 2S 0.19029 0.23921 -0.18769 -0.05001 -0.45131 82 9 H 1S -0.04432 0.03943 0.06300 -0.02404 0.01626 83 2S -0.19418 0.21868 0.88012 -0.81906 0.17581 84 10 C 1S -0.00836 -0.02055 0.01889 -0.03952 -0.00567 85 2S 0.00748 0.00470 -0.01719 0.04341 0.00169 86 2PX -0.04512 -0.02725 -0.11909 0.11347 -0.09448 87 2PY 0.05786 -0.05298 0.02653 -0.06766 -0.01937 88 2PZ 0.02631 0.01020 -0.14057 0.08812 0.01762 89 3S 0.13318 0.44193 -0.40498 0.70528 0.14692 90 3PX -0.14887 -0.08793 -0.34092 0.30786 -0.28126 91 3PY 0.15383 -0.09988 0.13858 -0.19219 -0.03907 92 3PZ 0.04750 -0.01632 -0.36381 0.20466 0.03938 93 4XX -0.00361 0.00004 0.00592 -0.00341 -0.00484 94 4YY -0.00717 0.00138 0.00092 -0.00205 -0.00168 95 4ZZ 0.00920 -0.00882 -0.00209 -0.00286 0.00397 96 4XY 0.00508 -0.00136 -0.01138 0.00253 -0.00577 97 4XZ 0.00811 -0.00732 0.01288 0.00043 -0.00028 98 4YZ -0.00191 0.00062 -0.00399 0.00403 0.00053 99 11 H 1S -0.02391 0.01389 -0.03270 0.00354 -0.02964 100 2S -0.18944 -0.24227 -0.18329 -0.04930 -0.45283 101 12 H 1S 0.04410 -0.03818 0.06392 -0.02406 0.01626 102 2S 0.19099 -0.20163 0.88492 -0.81903 0.17508 103 13 H 1S 0.01564 0.00577 -0.05058 -0.02520 0.00285 104 2S 0.04306 -0.05513 -0.70934 -0.19437 0.35646 105 14 H 1S -0.01552 -0.00685 -0.05048 -0.02521 0.00282 106 2S -0.04134 0.03941 -0.71049 -0.19416 0.35400 107 15 C 1S 0.00003 0.00015 0.00921 0.05798 0.06464 108 2S 0.00000 -0.00052 -0.04197 -0.09739 -0.09109 109 2PX -0.00014 0.00083 0.09013 0.07805 0.24160 110 2PY 0.23002 0.34542 -0.00315 -0.00019 0.00008 111 2PZ -0.00001 0.00036 0.03450 0.03552 0.13742 112 3S -0.00048 -0.00168 -0.08857 -0.79243 -0.99138 113 3PX -0.00052 0.00317 0.33390 0.13265 0.61736 114 3PY 0.62925 0.88685 -0.00800 -0.00051 0.00024 115 3PZ 0.00001 0.00073 0.07165 0.07122 0.31647 116 4XX 0.00000 0.00004 0.00473 0.00394 0.01355 117 4YY -0.00001 0.00001 0.00131 0.00813 -0.00620 118 4ZZ 0.00002 -0.00002 -0.00352 0.00275 0.00523 119 4XY -0.01721 -0.01385 0.00011 0.00001 0.00000 120 4XZ -0.00001 0.00004 0.00444 -0.00494 -0.00598 121 4YZ 0.01059 0.02304 -0.00022 -0.00001 -0.00001 122 16 H 1S -0.00001 0.00013 0.01439 0.00763 0.07888 123 2S -0.00040 0.00472 0.46024 0.60004 1.41867 124 17 H 1S 0.00004 -0.00012 -0.01378 0.00904 0.02092 125 2S 0.00068 -0.00080 -0.15941 0.24463 -0.09550 126 18 O 1S -0.04263 -0.06495 0.01919 0.00219 -0.04988 127 2S 0.06995 0.08770 -0.03352 -0.01870 0.07553 128 2PX -0.00232 -0.09551 -0.07627 -0.07936 0.09370 129 2PY 0.07192 0.08480 -0.05005 0.00011 0.07184 130 2PZ 0.07588 0.04172 0.01079 0.03746 -0.10688 131 3S 0.45093 0.80943 -0.24410 -0.00245 0.59875 132 3PX -0.05195 -0.13328 -0.12436 -0.14088 0.12569 133 3PY 0.13539 0.21512 -0.10812 -0.02039 0.15281 134 3PZ 0.13553 0.06332 0.01402 0.05114 -0.19947 135 4XX -0.02432 -0.02264 0.00596 -0.00587 -0.02162 136 4YY -0.00319 -0.01305 0.00012 -0.00294 -0.01111 137 4ZZ -0.01359 -0.03592 0.00609 -0.00763 -0.01768 138 4XY -0.00079 0.00040 0.00394 0.00725 0.00875 139 4XZ 0.00912 0.00782 0.00532 0.00309 0.00241 140 4YZ 0.00293 0.00179 0.00257 -0.00064 0.00283 141 19 O 1S 0.04255 0.06534 0.01800 0.00212 -0.04984 142 2S -0.06983 -0.08840 -0.03195 -0.01863 0.07548 143 2PX 0.00256 0.09382 -0.07824 -0.07945 0.09372 144 2PY 0.07175 0.08577 0.04853 -0.00019 -0.07187 145 2PZ -0.07589 -0.04128 0.01140 0.03762 -0.10722 146 3S -0.44987 -0.81429 -0.22909 -0.00145 0.59803 147 3PX 0.05233 0.13052 -0.12697 -0.14099 0.12564 148 3PY 0.13504 0.21721 0.10416 0.02009 -0.15257 149 3PZ -0.13550 -0.06258 0.01487 0.05132 -0.19995 150 4XX 0.02430 0.02275 0.00558 -0.00590 -0.02160 151 4YY 0.00318 0.01304 -0.00013 -0.00296 -0.01108 152 4ZZ 0.01355 0.03604 0.00540 -0.00766 -0.01768 153 4XY -0.00077 0.00033 -0.00395 -0.00725 -0.00874 154 4XZ -0.00913 -0.00771 0.00544 0.00309 0.00242 155 4YZ 0.00294 0.00174 -0.00260 0.00064 -0.00282 156 20 C 1S -0.04791 0.00511 0.00421 0.02434 0.04028 157 2S 0.10829 -0.00136 -0.02701 -0.02952 -0.08342 158 2PX 0.05938 -0.25367 -0.06030 -0.06627 0.11912 159 2PY 0.09245 0.04932 -0.01011 -0.09781 -0.05144 160 2PZ 0.10886 -0.05682 0.08098 0.17965 -0.10570 161 3S 0.37685 -0.13880 -0.07136 -0.54002 -0.46846 162 3PX 0.18406 -0.44487 -0.14280 -0.22712 0.28778 163 3PY 0.15739 0.23025 -0.04612 -0.24389 -0.21860 164 3PZ -0.02145 -0.06839 0.19260 0.38909 -0.20543 165 4XX -0.00751 0.00242 -0.00625 0.00002 0.00836 166 4YY 0.00154 0.00781 -0.00056 0.00530 -0.01141 167 4ZZ -0.00680 -0.00138 0.00662 0.00096 0.00473 168 4XY -0.00021 -0.01180 0.00444 0.01083 -0.01371 169 4XZ 0.00122 0.00914 0.00750 -0.00081 -0.01367 170 4YZ 0.00256 -0.00025 -0.01331 -0.01507 0.01042 171 21 H 1S -0.04705 -0.03162 0.03845 0.05619 -0.00898 172 2S -0.41376 -0.11195 0.35499 0.94695 0.08518 173 22 C 1S 0.04789 -0.00503 0.00446 0.02438 0.04013 174 2S -0.10817 0.00083 -0.02740 -0.02957 -0.08326 175 2PX -0.05910 0.25220 -0.06570 -0.06639 0.11897 176 2PY 0.09250 0.04945 0.00935 0.09761 0.05142 177 2PZ -0.10900 0.05847 0.07933 0.17985 -0.10616 178 3S -0.37673 0.13755 -0.07527 -0.54056 -0.46543 179 3PX -0.18345 0.44153 -0.15254 -0.22773 0.28792 180 3PY 0.15734 0.23094 0.04165 0.24344 0.21925 181 3PZ 0.02103 0.07238 0.19084 0.38965 -0.20720 182 4XX 0.00752 -0.00254 -0.00618 0.00003 0.00832 183 4YY -0.00154 -0.00781 -0.00043 0.00529 -0.01142 184 4ZZ 0.00678 0.00150 0.00663 0.00098 0.00472 185 4XY -0.00018 -0.01191 -0.00421 -0.01082 0.01373 186 4XZ -0.00127 -0.00898 0.00768 -0.00082 -0.01365 187 4YZ 0.00252 0.00001 0.01332 0.01507 -0.01041 188 23 H 1S 0.04694 0.03247 0.03794 0.05616 -0.00893 189 2S 0.41296 0.11869 0.35355 0.94756 0.08246 51 52 53 54 55 V V V V V Eigenvalues -- 0.14526 0.16393 0.17145 0.17764 0.19270 1 1 C 1S 0.04506 -0.01267 -0.08275 -0.00565 0.01580 2 2S -0.06347 0.01523 0.09994 0.03019 -0.05218 3 2PX 0.07415 0.05079 0.02189 0.03489 0.00209 4 2PY -0.20025 0.00294 0.07370 0.05775 0.07585 5 2PZ 0.04227 0.03325 0.10842 -0.03266 0.03259 6 3S -0.86649 0.25037 1.44147 -0.00812 0.00349 7 3PX 0.12921 0.09746 0.09388 0.07793 -0.09258 8 3PY -0.60184 -0.06317 0.25376 0.33156 0.02675 9 3PZ 0.00845 0.04831 0.22297 -0.36973 0.04459 10 4XX 0.00489 0.00115 -0.00527 0.00107 0.00506 11 4YY 0.00186 0.00041 -0.00066 0.00268 -0.01114 12 4ZZ 0.00171 -0.00447 -0.01047 -0.00257 0.00738 13 4XY -0.00123 -0.00341 0.00076 0.00455 -0.00473 14 4XZ 0.00652 0.00018 0.00083 0.00032 -0.00377 15 4YZ -0.00442 0.00439 0.00511 -0.01351 0.00338 16 2 H 1S 0.02114 0.00173 -0.02365 0.01785 -0.04065 17 2S 1.13266 -0.02770 -0.85864 -0.32454 -0.14162 18 3 C 1S 0.02422 0.01337 0.03542 0.04222 -0.05799 19 2S -0.03779 0.03157 -0.03286 -0.06378 0.07425 20 2PX -0.06624 -0.07764 -0.04054 0.02969 0.07377 21 2PY -0.06664 -0.04450 -0.08614 0.01239 0.06313 22 2PZ 0.06110 0.00039 0.03378 0.05980 -0.06877 23 3S -0.58838 -0.40496 -0.73742 -0.58785 0.87221 24 3PX -0.25303 -0.05567 -0.05161 -0.06326 0.24381 25 3PY 0.06293 -0.14016 -0.35785 -0.05288 0.20190 26 3PZ 0.23327 0.02416 0.02634 0.27860 -0.43114 27 4XX 0.00006 -0.00263 -0.00020 -0.00112 -0.00857 28 4YY -0.00805 0.00632 -0.00048 0.01159 -0.00478 29 4ZZ 0.00484 0.00782 0.00685 -0.00001 -0.00218 30 4XY -0.00076 0.00554 0.00139 0.00028 0.00198 31 4XZ 0.00005 -0.00676 -0.00326 0.00108 0.00454 32 4YZ 0.00102 0.00217 0.00822 0.00325 -0.00261 33 4 C 1S -0.02428 0.01339 0.03541 -0.04225 0.05797 34 2S 0.03801 0.03152 -0.03285 0.06380 -0.07425 35 2PX 0.06621 -0.07766 -0.04055 -0.02964 -0.07376 36 2PY -0.06668 0.04455 0.08616 0.01234 0.06304 37 2PZ -0.06144 0.00049 0.03383 -0.05978 0.06884 38 3S 0.58936 -0.40505 -0.73708 0.58836 -0.87195 39 3PX 0.25322 -0.05594 -0.05169 0.06328 -0.24394 40 3PY 0.06269 0.14028 0.35790 -0.05294 0.20151 41 3PZ -0.23360 0.02463 0.02660 -0.27865 0.43131 42 4XX -0.00008 -0.00262 -0.00019 0.00112 0.00856 43 4YY 0.00807 0.00631 -0.00048 -0.01160 0.00478 44 4ZZ -0.00482 0.00782 0.00684 0.00001 0.00218 45 4XY -0.00075 -0.00554 -0.00139 0.00028 0.00199 46 4XZ -0.00006 -0.00677 -0.00326 -0.00108 -0.00453 47 4YZ 0.00102 -0.00217 -0.00822 0.00325 -0.00261 48 5 C 1S -0.04501 -0.01266 -0.08276 0.00570 -0.01578 49 2S 0.06343 0.01526 0.09999 -0.03027 0.05215 50 2PX -0.07395 0.05072 0.02177 -0.03491 -0.00216 51 2PY -0.20026 -0.00279 -0.07369 0.05773 0.07584 52 2PZ -0.04249 0.03322 0.10832 0.03265 -0.03258 53 3S 0.86574 0.24982 1.44156 0.00733 -0.00389 54 3PX -0.12933 0.09732 0.09361 -0.07811 0.09251 55 3PY -0.60173 0.06328 -0.25372 0.33139 0.02660 56 3PZ -0.00918 0.04833 0.22283 0.36990 -0.04480 57 4XX -0.00487 0.00115 -0.00527 -0.00107 -0.00506 58 4YY -0.00188 0.00042 -0.00065 -0.00265 0.01113 59 4ZZ -0.00170 -0.00448 -0.01048 0.00256 -0.00737 60 4XY -0.00120 0.00340 -0.00076 0.00455 -0.00475 61 4XZ -0.00651 0.00019 0.00084 -0.00031 0.00377 62 4YZ -0.00441 -0.00438 -0.00510 -0.01351 0.00339 63 6 H 1S -0.02120 0.00176 -0.02366 -0.01783 0.04065 64 2S -1.13245 -0.02718 -0.85853 0.32501 0.14152 65 7 C 1S 0.00349 -0.00218 0.03759 -0.11464 0.00884 66 2S 0.02172 -0.01210 -0.03720 0.09202 0.00018 67 2PX 0.03281 0.01442 -0.09143 -0.00511 0.01482 68 2PY -0.07345 0.00888 -0.04079 -0.04684 0.09723 69 2PZ -0.05404 0.08225 0.06558 0.10598 -0.01343 70 3S -0.25033 0.12679 -0.62715 2.23050 -0.21109 71 3PX 0.11735 -0.05105 -0.31185 0.07404 0.16616 72 3PY 0.05594 0.03178 -0.28551 -0.46125 0.31974 73 3PZ -0.09313 0.16441 0.27500 0.21893 0.05648 74 4XX 0.00716 0.00076 -0.00269 -0.00209 -0.00103 75 4YY -0.00723 -0.00270 -0.00299 -0.01885 0.00931 76 4ZZ 0.00475 -0.00097 0.01229 -0.00191 -0.00651 77 4XY 0.00051 0.00302 0.01179 0.00045 0.00073 78 4XZ -0.00385 0.00086 -0.00566 -0.00039 0.00394 79 4YZ 0.00036 -0.00451 -0.01440 0.00166 -0.00248 80 8 H 1S 0.02078 -0.01302 -0.03990 -0.00287 -0.00960 81 2S 0.26081 -0.16330 -0.16979 -0.67495 -0.00800 82 9 H 1S -0.00957 -0.00345 -0.00525 -0.00690 -0.01235 83 2S 0.07172 -0.20851 0.31166 -0.87859 -0.19342 84 10 C 1S -0.00353 -0.00215 0.03764 0.11463 -0.00887 85 2S -0.02169 -0.01214 -0.03725 -0.09200 -0.00017 86 2PX -0.03221 0.01442 -0.09148 0.00517 -0.01478 87 2PY -0.07350 -0.00883 0.04081 -0.04677 0.09716 88 2PZ 0.05411 0.08218 0.06550 -0.10611 0.01351 89 3S 0.25089 0.12624 -0.62816 -2.23041 0.21175 90 3PX -0.11570 -0.05109 -0.31209 -0.07382 -0.16602 91 3PY 0.05569 -0.03170 0.28539 -0.46121 0.31957 92 3PZ 0.09338 0.16402 0.27476 -0.21947 -0.05639 93 4XX -0.00715 0.00076 -0.00268 0.00209 0.00103 94 4YY 0.00723 -0.00271 -0.00300 0.01886 -0.00931 95 4ZZ -0.00477 -0.00095 0.01230 0.00191 0.00650 96 4XY 0.00053 -0.00302 -0.01178 0.00046 0.00074 97 4XZ 0.00385 0.00085 -0.00567 0.00039 -0.00394 98 4YZ 0.00037 0.00451 0.01439 0.00167 -0.00249 99 11 H 1S -0.02066 -0.01301 -0.03987 0.00291 0.00958 100 2S -0.25896 -0.16281 -0.16931 0.67507 0.00791 101 12 H 1S 0.00946 -0.00343 -0.00525 0.00689 0.01237 102 2S -0.07391 -0.20794 0.31234 0.87870 0.19303 103 13 H 1S 0.00643 0.03750 0.01578 0.00137 -0.04625 104 2S 0.59068 0.33040 0.60728 0.47240 -1.01105 105 14 H 1S -0.00644 0.03752 0.01579 -0.00138 0.04623 106 2S -0.59203 0.33097 0.60722 -0.47277 1.01092 107 15 C 1S -0.00013 -0.01534 0.03929 0.00001 -0.00002 108 2S 0.00018 0.02427 -0.06080 -0.00002 0.00002 109 2PX -0.00045 0.32172 -0.16667 -0.00002 -0.00005 110 2PY 0.00263 0.00007 0.00001 0.14832 0.09937 111 2PZ -0.00032 0.03865 -0.04020 0.00010 -0.00003 112 3S 0.00195 -0.02614 -0.49212 -0.00010 0.00034 113 3PX -0.00116 0.87123 -0.49148 -0.00007 -0.00005 114 3PY 0.00435 0.00020 -0.00007 0.27914 0.20280 115 3PZ -0.00079 0.03095 -0.04326 0.00020 -0.00021 116 4XX -0.00003 0.00021 -0.00487 0.00000 0.00000 117 4YY 0.00002 0.00355 0.01189 -0.00001 -0.00001 118 4ZZ -0.00001 -0.00501 -0.00249 0.00001 0.00000 119 4XY 0.00083 -0.00001 0.00000 -0.01055 -0.00499 120 4XZ 0.00001 0.01429 -0.00539 -0.00001 0.00000 121 4YZ -0.00494 0.00001 0.00000 0.00686 -0.00109 122 16 H 1S -0.00017 0.01466 -0.03336 0.00001 0.00000 123 2S -0.00279 1.06691 -0.40217 0.00005 -0.00030 124 17 H 1S -0.00004 -0.02512 -0.00114 0.00001 0.00003 125 2S 0.00036 -0.41362 0.49946 -0.00005 0.00021 126 18 O 1S -0.00145 0.05754 -0.00661 -0.01644 -0.01096 127 2S -0.00114 -0.07983 0.00185 0.00466 0.00173 128 2PX 0.01497 -0.12667 -0.05176 -0.04747 -0.02938 129 2PY -0.03334 -0.10940 0.03792 0.04563 -0.01509 130 2PZ 0.05361 0.05937 0.08785 0.00968 0.07341 131 3S 0.04906 -0.76955 0.12853 0.29209 0.22640 132 3PX 0.04381 -0.28545 -0.07401 -0.02554 0.00327 133 3PY -0.00846 -0.23080 0.10395 0.08183 0.04528 134 3PZ 0.07065 0.10954 0.13217 0.04109 0.11073 135 4XX -0.00036 0.01874 0.00123 -0.01400 -0.00844 136 4YY -0.00366 0.01340 -0.00495 -0.00846 -0.00864 137 4ZZ 0.00383 0.02486 -0.00494 -0.00871 0.00015 138 4XY 0.00257 -0.00367 0.00285 0.00136 0.00432 139 4XZ -0.00419 0.00496 -0.00568 0.00708 -0.00278 140 4YZ 0.00052 0.00851 -0.00259 -0.00567 -0.00325 141 19 O 1S 0.00170 0.05757 -0.00661 0.01639 0.01095 142 2S 0.00074 -0.07983 0.00187 -0.00460 -0.00172 143 2PX -0.01546 -0.12667 -0.05178 0.04754 0.02952 144 2PY -0.03293 0.10940 -0.03797 0.04553 -0.01500 145 2PZ -0.05310 0.05943 0.08784 -0.00974 -0.07352 146 3S -0.05203 -0.76996 0.12854 -0.29149 -0.22620 147 3PX -0.04453 -0.28549 -0.07409 0.02568 -0.00297 148 3PY -0.00759 0.23084 -0.10405 0.08164 0.04545 149 3PZ -0.06972 0.10965 0.13209 -0.04121 -0.11093 150 4XX 0.00045 0.01876 0.00124 0.01399 0.00844 151 4YY 0.00371 0.01342 -0.00495 0.00846 0.00863 152 4ZZ -0.00375 0.02487 -0.00494 0.00869 -0.00016 153 4XY 0.00260 0.00367 -0.00284 0.00136 0.00432 154 4XZ 0.00419 0.00496 -0.00568 -0.00708 0.00280 155 4YZ 0.00054 -0.00852 0.00258 -0.00567 -0.00324 156 20 C 1S 0.03245 -0.05603 -0.00421 0.01472 0.06494 157 2S -0.03692 0.09074 0.02010 -0.01511 -0.09277 158 2PX 0.05886 -0.06270 -0.05495 -0.02275 0.02896 159 2PY -0.01600 0.12465 0.02510 0.03165 -0.01166 160 2PZ 0.13328 0.01302 0.08421 0.07707 0.20247 161 3S -0.64158 0.90693 -0.10806 -0.25968 -1.08680 162 3PX -0.00696 -0.24257 -0.12489 -0.14332 -0.17543 163 3PY 0.04423 0.44226 -0.09476 -0.02094 -0.01146 164 3PZ 0.45837 0.03561 0.16433 0.30145 0.68634 165 4XX 0.00605 -0.00893 -0.00392 0.00027 0.00873 166 4YY 0.00412 0.00893 -0.00008 0.01066 0.01363 167 4ZZ -0.00079 -0.00115 0.00302 -0.00264 -0.00177 168 4XY 0.00233 0.00445 0.00853 -0.00278 0.00029 169 4XZ -0.00456 0.01415 0.00532 -0.00131 -0.00699 170 4YZ 0.00609 -0.01152 -0.00979 0.00385 0.01065 171 21 H 1S -0.00137 -0.00539 0.04190 -0.00117 0.01943 172 2S 0.65999 -0.65977 0.31992 0.36290 1.14822 173 22 C 1S -0.03263 -0.05604 -0.00420 -0.01470 -0.06490 174 2S 0.03730 0.09078 0.02008 0.01507 0.09267 175 2PX -0.05938 -0.06259 -0.05502 0.02288 -0.02875 176 2PY -0.01612 -0.12459 -0.02514 0.03172 -0.01147 177 2PZ -0.13258 0.01284 0.08406 -0.07713 -0.20238 178 3S 0.64347 0.90690 -0.10807 0.25939 1.08606 179 3PX 0.00559 -0.24205 -0.12498 0.14370 0.17589 180 3PY 0.04361 -0.44264 0.09443 -0.02059 -0.01064 181 3PZ -0.45693 0.03507 0.16392 -0.30164 -0.68625 182 4XX -0.00609 -0.00892 -0.00391 -0.00026 -0.00873 183 4YY -0.00407 0.00891 -0.00010 -0.01067 -0.01365 184 4ZZ 0.00077 -0.00113 0.00304 0.00264 0.00179 185 4XY 0.00227 -0.00448 -0.00854 -0.00277 0.00030 186 4XZ 0.00462 0.01416 0.00532 0.00129 0.00699 187 4YZ 0.00615 0.01153 0.00980 0.00383 0.01063 188 23 H 1S 0.00142 -0.00542 0.04189 0.00113 -0.01950 189 2S -0.65959 -0.66030 0.31947 -0.36303 -1.14761 56 57 58 59 60 V V V V V Eigenvalues -- 0.19772 0.20300 0.22882 0.23612 0.24270 1 1 C 1S -0.03052 0.05348 0.01374 0.01872 0.04414 2 2S 0.04324 -0.08632 -0.01768 -0.04380 -0.05048 3 2PX -0.01101 0.00093 -0.00245 0.02465 0.03680 4 2PY 0.05152 -0.10987 -0.09696 0.00677 0.18699 5 2PZ 0.01429 -0.00160 0.07655 -0.00978 -0.19036 6 3S 0.45839 -0.53121 -0.24921 -0.23532 -0.78706 7 3PX -0.11779 0.07120 -0.00352 0.38218 0.21677 8 3PY 0.24772 -0.72521 -0.46580 -0.09088 0.92358 9 3PZ 0.08144 0.08509 0.24913 -0.03517 -0.84070 10 4XX -0.00320 -0.00112 0.00296 0.00542 0.00219 11 4YY -0.00205 0.00461 -0.00280 -0.00545 -0.00021 12 4ZZ -0.00168 0.00894 0.00263 0.00162 0.00441 13 4XY -0.00205 -0.00611 0.00356 0.01081 0.00140 14 4XZ 0.00275 -0.00723 -0.00846 -0.01199 -0.00157 15 4YZ -0.00097 0.00098 0.00726 0.00211 -0.00514 16 2 H 1S -0.01807 0.06790 0.00166 -0.02133 -0.00964 17 2S -0.47630 1.08994 0.63227 0.17096 -0.74645 18 3 C 1S 0.00901 -0.05858 -0.01511 0.01035 0.00711 19 2S -0.03623 0.13599 0.05888 -0.00296 0.00076 20 2PX 0.01194 0.02096 -0.00034 -0.04979 -0.06858 21 2PY -0.01278 0.01851 0.02962 0.05783 -0.09821 22 2PZ 0.02817 -0.07633 0.02538 -0.01998 0.09156 23 3S -0.05665 0.42268 0.20901 -0.49215 -0.42278 24 3PX -0.04418 0.39510 0.02955 -0.03075 -0.24365 25 3PY -0.08903 0.33979 0.20631 0.27277 -0.33941 26 3PZ 0.06031 -0.60383 -0.09241 -0.10135 0.42504 27 4XX 0.00059 0.00135 0.00293 -0.00345 -0.00451 28 4YY -0.00388 -0.01272 0.00468 0.00661 0.01298 29 4ZZ 0.00042 0.00280 -0.00176 -0.00602 -0.00898 30 4XY -0.00419 0.00326 0.00698 -0.00147 -0.00908 31 4XZ 0.00138 -0.00016 -0.00310 0.00590 0.01242 32 4YZ 0.00225 -0.00691 -0.00326 -0.00123 -0.00231 33 4 C 1S 0.00899 0.05858 -0.01514 -0.01034 0.00712 34 2S -0.03620 -0.13600 0.05891 0.00288 0.00079 35 2PX 0.01197 -0.02092 -0.00027 0.04958 -0.06879 36 2PY 0.01276 0.01845 -0.02956 0.05802 0.09805 37 2PZ 0.02815 0.07634 0.02539 0.02016 0.09177 38 3S -0.05654 -0.42255 0.20994 0.49158 -0.42353 39 3PX -0.04396 -0.39513 0.02953 0.03009 -0.24416 40 3PY 0.08885 0.33923 -0.20600 0.27340 0.33896 41 3PZ 0.06009 0.60404 -0.09245 0.10258 0.42559 42 4XX 0.00059 -0.00135 0.00293 0.00344 -0.00451 43 4YY -0.00388 0.01273 0.00466 -0.00660 0.01300 44 4ZZ 0.00042 -0.00281 -0.00174 0.00600 -0.00900 45 4XY 0.00419 0.00326 -0.00698 -0.00145 0.00907 46 4XZ 0.00139 0.00016 -0.00311 -0.00587 0.01243 47 4YZ -0.00225 -0.00690 0.00327 -0.00124 0.00232 48 5 C 1S -0.03051 -0.05348 0.01374 -0.01864 0.04415 49 2S 0.04320 0.08633 -0.01763 0.04375 -0.05052 50 2PX -0.01101 -0.00093 -0.00247 -0.02467 0.03686 51 2PY -0.05153 -0.10982 0.09695 0.00637 -0.18678 52 2PZ 0.01428 0.00151 0.07668 0.00944 -0.19047 53 3S 0.45843 0.53112 -0.24948 0.23374 -0.78740 54 3PX -0.11766 -0.07103 -0.00407 -0.38200 0.21759 55 3PY -0.24759 -0.72510 0.46551 -0.09317 -0.92248 56 3PZ 0.08120 -0.08558 0.24962 0.03354 -0.84105 57 4XX -0.00320 0.00113 0.00296 -0.00542 0.00220 58 4YY -0.00206 -0.00462 -0.00279 0.00545 -0.00023 59 4ZZ -0.00167 -0.00894 0.00262 -0.00161 0.00442 60 4XY 0.00206 -0.00611 -0.00354 0.01081 -0.00140 61 4XZ 0.00275 0.00723 -0.00845 0.01200 -0.00160 62 4YZ 0.00097 0.00099 -0.00727 0.00212 0.00510 63 6 H 1S -0.01810 -0.06791 0.00167 0.02130 -0.00972 64 2S -0.47618 -1.08986 0.63233 -0.17283 -0.74603 65 7 C 1S 0.01303 -0.06057 -0.03032 -0.01380 -0.06144 66 2S -0.02078 0.09495 0.05563 0.02945 0.05121 67 2PX 0.03110 0.01284 -0.10601 -0.29936 -0.01803 68 2PY -0.00835 0.00087 0.06489 0.01541 0.07057 69 2PZ 0.03357 0.03295 0.07399 -0.13081 -0.09950 70 3S -0.24268 0.66970 0.47710 0.12189 1.28392 71 3PX 0.05979 -0.05709 -0.48450 -1.18880 0.09167 72 3PY -0.14240 0.13778 0.19347 0.13340 0.32974 73 3PZ 0.06379 0.24751 0.33089 -0.49788 -0.81929 74 4XX 0.00235 -0.00183 -0.01518 0.00178 0.01035 75 4YY -0.00335 -0.01050 0.00252 -0.00077 0.00187 76 4ZZ 0.00079 -0.00519 0.00881 -0.00324 -0.02401 77 4XY 0.00134 -0.00160 0.01771 -0.00761 0.00047 78 4XZ -0.00081 0.00284 0.00781 0.00145 0.01384 79 4YZ -0.00611 0.00323 -0.00288 -0.00410 0.01219 80 8 H 1S -0.00012 -0.02509 -0.12080 -0.03216 0.02538 81 2S 0.16769 -0.45036 -1.03093 -1.22614 -0.28612 82 9 H 1S -0.00471 -0.01118 0.03977 0.02674 0.06575 83 2S -0.02469 -0.52578 -0.10301 1.20383 0.08306 84 10 C 1S 0.01305 0.06057 -0.03030 0.01374 -0.06139 85 2S -0.02080 -0.09495 0.05560 -0.02945 0.05116 86 2PX 0.03111 -0.01282 -0.10572 0.29937 -0.01855 87 2PY 0.00828 0.00089 -0.06498 0.01533 -0.07095 88 2PZ 0.03357 -0.03294 0.07398 0.13076 -0.09954 89 3S -0.24311 -0.66964 0.47680 -0.12035 1.28300 90 3PX 0.05982 0.05725 -0.48340 1.18933 0.08999 91 3PY 0.14209 0.13793 -0.19376 0.13303 -0.33126 92 3PZ 0.06387 -0.24738 0.33093 0.49660 -0.81939 93 4XX 0.00235 0.00183 -0.01518 -0.00174 0.01032 94 4YY -0.00335 0.01050 0.00252 0.00077 0.00192 95 4ZZ 0.00080 0.00520 0.00882 0.00319 -0.02403 96 4XY -0.00134 -0.00160 -0.01773 -0.00760 -0.00047 97 4XZ -0.00082 -0.00284 0.00779 -0.00144 0.01386 98 4YZ 0.00611 0.00323 0.00287 -0.00410 -0.01217 99 11 H 1S -0.00011 0.02508 -0.12077 0.03232 0.02522 100 2S 0.16788 0.45042 -1.02962 1.22679 -0.28908 101 12 H 1S -0.00474 0.01118 0.03970 -0.02668 0.06576 102 2S -0.02469 0.52566 -0.10423 -1.20354 0.08434 103 13 H 1S -0.00958 -0.01866 0.01218 -0.02157 -0.03807 104 2S 0.17290 -1.03824 -0.22546 -0.05986 0.72468 105 14 H 1S -0.00960 0.01866 0.01219 0.02151 -0.03810 106 2S 0.17244 1.03811 -0.22553 0.06146 0.72535 107 15 C 1S -0.13282 0.00000 0.00661 0.00001 0.01030 108 2S 0.21011 0.00000 0.02135 -0.00007 -0.03314 109 2PX 0.15664 0.00001 0.02959 -0.00010 -0.03792 110 2PY 0.00009 0.00204 0.00017 0.12163 -0.00012 111 2PZ -0.15340 -0.00001 -0.33562 0.00010 -0.14386 112 3S 1.81068 -0.00009 -0.42627 0.00000 -0.21211 113 3PX 0.64684 0.00000 -0.08728 -0.00009 -0.07296 114 3PY 0.00050 -0.15174 0.00041 0.09322 0.00010 115 3PZ -0.60672 -0.00004 -0.96121 0.00024 -0.35003 116 4XX 0.01715 0.00000 -0.00423 0.00000 -0.00519 117 4YY -0.03106 0.00000 -0.00886 0.00000 -0.00536 118 4ZZ 0.00856 0.00000 0.02076 0.00000 0.00600 119 4XY -0.00001 -0.00317 -0.00001 -0.01284 0.00002 120 4XZ 0.02412 0.00000 0.00910 -0.00001 0.00451 121 4YZ -0.00001 0.00102 -0.00001 0.00585 -0.00001 122 16 H 1S 0.05440 0.00000 -0.02911 0.00000 -0.01529 123 2S -0.30237 0.00004 -0.22108 -0.00007 -0.13114 124 17 H 1S 0.02872 0.00001 0.11750 -0.00003 0.04409 125 2S -0.41034 0.00003 1.47470 -0.00019 0.62177 126 18 O 1S 0.03748 0.00430 0.01618 -0.00884 0.00525 127 2S -0.03952 0.00494 -0.01845 0.01045 -0.01017 128 2PX 0.15568 0.01291 0.08245 -0.02237 0.00943 129 2PY -0.22874 0.01103 -0.09694 0.05044 -0.02983 130 2PZ -0.14127 -0.05272 0.06623 -0.01949 0.02147 131 3S -0.57324 -0.12540 -0.25928 0.10865 -0.07808 132 3PX 0.29291 0.01056 0.10251 -0.00074 0.00970 133 3PY -0.48961 -0.05529 -0.16630 0.03406 -0.03104 134 3PZ -0.27052 -0.08392 0.09320 0.00126 0.04683 135 4XX 0.01430 0.00335 0.00695 -0.01039 0.00301 136 4YY 0.01411 0.00251 0.01072 -0.00270 0.00060 137 4ZZ 0.01610 0.00484 -0.00058 -0.00183 -0.00039 138 4XY -0.00568 -0.00008 -0.00764 0.00085 -0.00250 139 4XZ 0.01375 0.00552 0.00622 0.00775 0.00278 140 4YZ 0.00571 -0.00204 0.00121 -0.00675 -0.00217 141 19 O 1S 0.03751 -0.00430 0.01621 0.00882 0.00523 142 2S -0.03955 -0.00494 -0.01848 -0.01044 -0.01015 143 2PX 0.15569 -0.01290 0.08243 0.02228 0.00937 144 2PY 0.22892 0.01098 0.09695 0.05031 0.02971 145 2PZ -0.14108 0.05272 0.06636 0.01946 0.02140 146 3S -0.57369 0.12538 -0.25955 -0.10837 -0.07776 147 3PX 0.29294 -0.01057 0.10245 0.00065 0.00976 148 3PY 0.48999 -0.05534 0.16631 0.03384 0.03093 149 3PZ -0.27018 0.08390 0.09338 -0.00128 0.04679 150 4XX 0.01431 -0.00336 0.00696 0.01038 0.00299 151 4YY 0.01412 -0.00250 0.01073 0.00269 0.00059 152 4ZZ 0.01611 -0.00485 -0.00057 0.00182 -0.00038 153 4XY 0.00567 -0.00007 0.00764 0.00085 0.00249 154 4XZ 0.01375 -0.00552 0.00622 -0.00774 0.00281 155 4YZ -0.00570 -0.00203 -0.00120 -0.00674 0.00219 156 20 C 1S 0.04178 -0.03037 -0.00036 -0.00397 -0.01075 157 2S -0.08463 0.07267 -0.02226 0.00834 0.01296 158 2PX 0.05170 -0.00315 0.02244 -0.02248 0.00382 159 2PY -0.12670 0.03615 -0.00686 0.02656 0.02175 160 2PZ -0.00529 -0.08509 -0.00856 0.03439 -0.02707 161 3S -0.53943 0.21781 0.07313 -0.01515 0.18148 162 3PX 0.08832 0.10862 -0.04749 0.00933 0.02872 163 3PY -0.20093 0.38282 0.05320 0.08065 0.06297 164 3PZ -0.03346 -0.37428 0.00280 0.06886 -0.00115 165 4XX 0.00132 -0.00559 -0.00474 -0.00671 -0.00380 166 4YY 0.00334 -0.00682 0.00172 0.00168 0.00110 167 4ZZ 0.00173 0.00096 0.00023 0.00122 0.00002 168 4XY -0.01154 -0.00104 -0.00283 -0.00372 0.00426 169 4XZ 0.00064 0.00172 0.00252 0.00325 -0.00118 170 4YZ 0.01108 -0.00490 0.00438 0.00103 0.00160 171 21 H 1S -0.03840 -0.01576 -0.00970 -0.00108 0.00208 172 2S 0.39836 -0.72279 -0.02389 0.03175 -0.19456 173 22 C 1S 0.04183 0.03038 -0.00034 0.00395 -0.01075 174 2S -0.08472 -0.07268 -0.02230 -0.00832 0.01298 175 2PX 0.05174 0.00308 0.02251 0.02247 0.00377 176 2PY 0.12673 0.03617 0.00692 0.02652 -0.02178 177 2PZ -0.00513 0.08507 -0.00854 -0.03446 -0.02696 178 3S -0.54019 -0.21786 0.07278 0.01563 0.18123 179 3PX 0.08826 -0.10875 -0.04735 -0.00905 0.02852 180 3PY 0.20078 0.38252 -0.05312 0.08055 -0.06313 181 3PZ -0.03320 0.37453 0.00280 -0.06888 -0.00081 182 4XX 0.00132 0.00560 -0.00473 0.00671 -0.00381 183 4YY 0.00335 0.00684 0.00173 -0.00169 0.00111 184 4ZZ 0.00172 -0.00097 0.00022 -0.00121 0.00002 185 4XY 0.01154 -0.00104 0.00282 -0.00373 -0.00425 186 4XZ 0.00065 -0.00173 0.00251 -0.00326 -0.00118 187 4YZ -0.01108 -0.00489 -0.00438 0.00103 -0.00161 188 23 H 1S -0.03839 0.01578 -0.00970 0.00109 0.00210 189 2S 0.39883 0.72287 -0.02367 -0.03233 -0.19415 61 62 63 64 65 V V V V V Eigenvalues -- 0.24913 0.30440 0.31361 0.32662 0.37011 1 1 C 1S 0.00504 -0.05455 0.04995 -0.01188 0.00112 2 2S 0.01907 0.06377 -0.05070 0.01463 0.03165 3 2PX -0.03121 0.03934 -0.16615 0.08614 -0.01369 4 2PY -0.04672 -0.04803 0.13027 0.02956 -0.00222 5 2PZ -0.03023 0.15530 0.17512 0.02965 -0.00013 6 3S -0.41637 1.37385 -1.44278 0.20371 -0.12343 7 3PX -0.26606 0.06230 -1.07035 -0.07127 0.13140 8 3PY -0.13561 -0.13846 0.85960 0.07319 0.14668 9 3PZ 0.13898 0.67816 1.01378 0.10890 -0.14405 10 4XX 0.00287 -0.00928 0.01016 0.00493 -0.00617 11 4YY -0.00721 0.02211 -0.00265 -0.00404 0.00161 12 4ZZ 0.00577 -0.01851 -0.00221 -0.00471 0.00847 13 4XY -0.01178 -0.01094 -0.01300 -0.00593 -0.00778 14 4XZ -0.00620 0.01087 -0.00238 -0.00062 0.00588 15 4YZ 0.01996 0.01503 0.01318 -0.00467 -0.00689 16 2 H 1S -0.04858 0.09266 -0.02686 -0.01840 -0.00919 17 2S 0.14657 -0.07490 -0.43593 -0.18330 -0.11056 18 3 C 1S -0.00769 -0.04920 -0.06115 0.00228 0.00127 19 2S 0.01975 0.05124 0.03525 0.00790 -0.02219 20 2PX -0.06481 -0.02937 -0.10804 -0.06928 0.02063 21 2PY -0.01817 -0.19976 0.04496 0.03372 -0.03083 22 2PZ 0.15621 -0.04039 0.10441 -0.05975 -0.00494 23 3S 0.13957 1.39811 1.97732 0.08134 0.13868 24 3PX -0.35998 0.00148 -0.90396 -0.13261 0.04281 25 3PY -0.17771 -1.37818 0.73193 -0.09974 -0.22938 26 3PZ 0.57688 -0.29839 0.79057 -0.00063 0.03207 27 4XX 0.00611 0.00237 -0.01766 -0.01090 0.00252 28 4YY -0.00104 -0.02469 0.00745 0.01041 -0.00339 29 4ZZ -0.00483 0.01757 -0.00117 0.00624 -0.00019 30 4XY -0.00241 0.00355 0.02267 -0.00384 -0.00020 31 4XZ -0.00233 -0.01439 0.01146 -0.00796 0.00114 32 4YZ 0.00641 0.00069 -0.02427 -0.00017 -0.00158 33 4 C 1S 0.00771 0.04916 -0.06116 -0.00220 -0.00128 34 2S -0.01976 -0.05116 0.03526 -0.00796 0.02205 35 2PX 0.06479 0.02936 -0.10781 0.06942 -0.02054 36 2PY -0.01790 -0.19978 -0.04483 0.03372 -0.03087 37 2PZ -0.15610 0.04038 0.10439 0.05965 0.00495 38 3S -0.14040 -1.39721 1.97724 -0.08420 -0.13802 39 3PX 0.35987 -0.00156 -0.90253 0.13392 -0.04292 40 3PY -0.17673 -1.37865 -0.73209 -0.09858 -0.22958 41 3PZ -0.57652 0.29811 0.78976 -0.00065 -0.03217 42 4XX -0.00610 -0.00238 -0.01763 0.01092 -0.00254 43 4YY 0.00105 0.02471 0.00738 -0.01043 0.00336 44 4ZZ 0.00482 -0.01758 -0.00115 -0.00624 0.00019 45 4XY -0.00240 0.00352 -0.02270 -0.00380 -0.00019 46 4XZ 0.00235 0.01440 0.01144 0.00794 -0.00112 47 4YZ 0.00641 0.00073 0.02428 -0.00021 -0.00158 48 5 C 1S -0.00498 0.05459 0.04991 0.01181 -0.00113 49 2S -0.01914 -0.06384 -0.05071 -0.01453 -0.03163 50 2PX 0.03127 -0.03926 -0.16617 -0.08590 0.01370 51 2PY -0.04691 -0.04807 -0.13038 0.02974 -0.00217 52 2PZ 0.02990 -0.15525 0.17498 -0.02983 0.00037 53 3S 0.41536 -1.37494 -1.44149 -0.20157 0.12337 54 3PX 0.26643 -0.06256 -1.06925 0.07288 -0.13165 55 3PY -0.13635 -0.13876 -0.86022 0.07459 0.14655 56 3PZ -0.14055 -0.67769 1.01312 -0.11030 0.14474 57 4XX -0.00287 0.00929 0.01013 -0.00493 0.00618 58 4YY 0.00717 -0.02214 -0.00261 0.00404 -0.00163 59 4ZZ -0.00574 0.01852 -0.00224 0.00471 -0.00846 60 4XY -0.01180 -0.01092 0.01299 -0.00593 -0.00775 61 4XZ 0.00619 -0.01089 -0.00235 0.00061 -0.00586 62 4YZ 0.01998 0.01499 -0.01318 -0.00464 -0.00687 63 6 H 1S 0.04855 -0.09265 -0.02676 0.01843 0.00907 64 2S -0.14729 0.07453 -0.43577 0.18384 0.11050 65 7 C 1S 0.04244 0.02516 0.01175 0.00099 -0.00752 66 2S -0.04859 -0.02436 -0.00766 -0.00883 -0.00490 67 2PX -0.03234 -0.14617 -0.02905 0.00392 -0.01006 68 2PY 0.32592 -0.14224 -0.07101 -0.06981 -0.01891 69 2PZ 0.12558 0.20176 0.02882 0.00685 -0.05851 70 3S -0.69483 -0.42740 -0.49246 -0.01355 0.20442 71 3PX -0.14514 -0.58949 0.15297 0.00205 -0.00983 72 3PY 1.37313 -0.47752 -0.29467 -0.28784 -0.14411 73 3PZ 0.45328 0.90085 0.04806 0.03190 -0.24737 74 4XX -0.01493 0.00163 -0.00572 0.00480 -0.00054 75 4YY 0.02627 -0.00810 0.01241 -0.00498 -0.00126 76 4ZZ -0.00597 0.01033 -0.00593 -0.00217 -0.00274 77 4XY -0.00265 -0.00240 -0.00664 -0.00051 -0.00135 78 4XZ 0.00095 -0.01343 0.00628 -0.00210 -0.01222 79 4YZ 0.00511 0.00510 -0.02347 -0.00167 -0.00200 80 8 H 1S -0.05916 0.00901 -0.03396 0.01520 0.03028 81 2S -0.65912 -0.47090 0.15204 0.11620 0.11296 82 9 H 1S -0.03641 -0.01801 -0.04192 0.00552 -0.02149 83 2S -0.53291 0.09869 0.07661 0.09644 0.19835 84 10 C 1S -0.04253 -0.02516 0.01175 -0.00100 0.00754 85 2S 0.04866 0.02439 -0.00763 0.00885 0.00491 86 2PX 0.03232 0.14626 -0.02924 -0.00390 0.00992 87 2PY 0.32588 -0.14203 0.07101 -0.06992 -0.01893 88 2PZ -0.12549 -0.20182 0.02886 -0.00701 0.05846 89 3S 0.69686 0.42723 -0.49264 0.01404 -0.20502 90 3PX 0.14521 0.58988 0.15207 -0.00222 0.00965 91 3PY 1.37285 -0.47670 0.29474 -0.28816 -0.14402 92 3PZ -0.45350 -0.90120 0.04847 -0.03212 0.24762 93 4XX 0.01495 -0.00164 -0.00572 -0.00479 0.00054 94 4YY -0.02628 0.00811 0.01238 0.00496 0.00126 95 4ZZ 0.00595 -0.01033 -0.00589 0.00218 0.00275 96 4XY -0.00263 -0.00239 0.00663 -0.00052 -0.00136 97 4XZ -0.00092 0.01344 0.00627 0.00207 0.01219 98 4YZ 0.00506 0.00514 0.02348 -0.00170 -0.00197 99 11 H 1S 0.05922 -0.00900 -0.03392 -0.01513 -0.03028 100 2S 0.65867 0.47094 0.15139 -0.11633 -0.11306 101 12 H 1S 0.03650 0.01797 -0.04195 -0.00548 0.02139 102 2S 0.53293 -0.09843 0.07706 -0.09638 -0.19815 103 13 H 1S 0.00066 0.06447 0.08430 0.04217 -0.00086 104 2S 0.70211 0.13213 0.19526 0.06209 0.05948 105 14 H 1S -0.00074 -0.06444 0.08430 -0.04230 0.00082 106 2S -0.70123 -0.13182 0.19495 -0.06241 -0.05958 107 15 C 1S 0.00001 0.00001 0.00678 -0.00001 0.00000 108 2S -0.00003 -0.00003 -0.02251 0.00005 0.00001 109 2PX -0.00003 -0.00001 0.00885 0.00004 0.00004 110 2PY 0.09117 0.07177 -0.00010 -0.03518 0.31616 111 2PZ -0.00006 0.00002 0.02878 -0.00004 0.00015 112 3S -0.00013 -0.00008 -0.05177 0.00006 0.00003 113 3PX -0.00004 -0.00007 -0.03582 0.00016 -0.00004 114 3PY -0.07857 0.09381 -0.00071 -0.95906 -0.10114 115 3PZ -0.00029 0.00000 0.05969 -0.00031 -0.00002 116 4XX 0.00000 0.00000 -0.00469 0.00000 0.00000 117 4YY -0.00001 0.00000 0.00334 0.00000 -0.00001 118 4ZZ 0.00001 0.00001 0.00190 -0.00001 0.00002 119 4XY -0.00724 -0.00631 0.00001 0.00645 -0.01098 120 4XZ 0.00000 0.00000 -0.00288 0.00001 -0.00001 121 4YZ 0.00156 0.00332 -0.00001 -0.00986 0.01508 122 16 H 1S -0.00001 -0.00001 -0.01419 0.00002 -0.00003 123 2S -0.00008 -0.00002 0.04276 0.00007 0.00001 124 17 H 1S 0.00004 0.00002 0.00720 0.00001 0.00002 125 2S 0.00045 0.00010 -0.06135 -0.00007 -0.00008 126 18 O 1S -0.00212 0.00068 -0.00132 -0.01842 0.04212 127 2S 0.00232 -0.01331 -0.02274 0.05337 -0.03821 128 2PX -0.01727 -0.03938 -0.03669 0.18594 -0.17937 129 2PY 0.00796 0.02602 0.03319 -0.08112 -0.01785 130 2PZ -0.03255 0.00833 -0.01295 -0.15785 0.16680 131 3S 0.00721 0.01936 0.09576 0.17113 -0.92189 132 3PX 0.01096 -0.04510 -0.00224 0.44747 -0.39722 133 3PY -0.01792 0.03116 0.03078 -0.21287 -0.29215 134 3PZ -0.04114 0.04910 -0.00705 -0.41053 0.27615 135 4XX -0.00244 -0.00765 -0.00358 0.00467 0.02428 136 4YY -0.00397 -0.00386 -0.00885 -0.00901 -0.00076 137 4ZZ 0.00188 0.00047 -0.01007 0.00489 0.01833 138 4XY 0.00586 -0.00004 -0.00148 0.02044 0.02168 139 4XZ 0.00771 0.00505 0.00142 -0.00121 0.01205 140 4YZ -0.00537 -0.00456 -0.00267 -0.01790 -0.01721 141 19 O 1S 0.00212 -0.00068 -0.00130 0.01840 -0.04210 142 2S -0.00234 0.01331 -0.02286 -0.05336 0.03813 143 2PX 0.01730 0.03936 -0.03704 -0.18592 0.17937 144 2PY 0.00797 0.02597 -0.03334 -0.08114 -0.01767 145 2PZ 0.03256 -0.00833 -0.01277 0.15775 -0.16671 146 3S -0.00722 -0.01928 0.09571 -0.17080 0.92162 147 3PX -0.01088 0.04512 -0.00285 -0.44740 0.39720 148 3PY -0.01789 0.03116 -0.03108 -0.21317 -0.29175 149 3PZ 0.04113 -0.04907 -0.00651 0.41016 -0.27627 150 4XX 0.00244 0.00766 -0.00360 -0.00467 -0.02430 151 4YY 0.00397 0.00385 -0.00886 0.00904 0.00079 152 4ZZ -0.00189 -0.00048 -0.01009 -0.00492 -0.01836 153 4XY 0.00587 -0.00003 0.00151 0.02044 0.02169 154 4XZ -0.00770 -0.00504 0.00143 0.00121 -0.01203 155 4YZ -0.00536 -0.00456 0.00266 -0.01788 -0.01718 156 20 C 1S 0.00707 0.00781 -0.00108 0.02272 0.11315 157 2S 0.00510 -0.00680 -0.00356 0.00758 -0.12507 158 2PX -0.02771 0.03869 0.00288 -0.12829 0.15937 159 2PY 0.04313 -0.00904 -0.00504 0.24080 0.14955 160 2PZ -0.00633 0.05661 0.01933 0.08488 -0.22700 161 3S -0.28470 -0.08989 -0.02143 -1.25418 -2.60171 162 3PX -0.05047 0.02118 0.03754 -0.70803 1.07737 163 3PY 0.29416 -0.17735 -0.01973 1.79244 1.77053 164 3PZ -0.02145 0.08844 -0.02226 0.29586 -0.98195 165 4XX -0.00157 -0.00080 -0.00319 -0.00393 -0.00536 166 4YY 0.00599 0.00271 0.00032 0.02512 0.02343 167 4ZZ -0.00244 0.00105 0.00006 -0.00402 -0.01368 168 4XY -0.00176 -0.00144 0.00387 -0.00483 -0.00226 169 4XZ 0.00086 -0.00204 -0.00057 0.01350 -0.01115 170 4YZ 0.00090 0.00266 0.00372 -0.00092 -0.00422 171 21 H 1S -0.00773 0.01325 -0.01280 -0.02446 0.06626 172 2S -0.09421 0.28200 0.02639 -0.34153 -0.96108 173 22 C 1S -0.00707 -0.00781 -0.00109 -0.02271 -0.11316 174 2S -0.00513 0.00676 -0.00360 -0.00744 0.12508 175 2PX 0.02770 -0.03857 0.00306 0.12824 -0.15941 176 2PY 0.04312 -0.00906 0.00534 0.24087 0.14946 177 2PZ 0.00630 -0.05659 0.01926 -0.08470 0.22721 178 3S 0.28466 0.08996 -0.02021 1.25360 2.60187 179 3PX 0.05053 -0.02111 0.03841 0.70835 -1.07727 180 3PY 0.29418 -0.17723 0.02181 1.79282 1.76963 181 3PZ 0.02161 -0.08858 -0.02244 -0.29454 0.98365 182 4XX 0.00157 0.00079 -0.00318 0.00392 0.00538 183 4YY -0.00600 -0.00273 0.00029 -0.02511 -0.02341 184 4ZZ 0.00244 -0.00104 0.00005 0.00402 0.01364 185 4XY -0.00176 -0.00143 -0.00388 -0.00482 -0.00228 186 4XZ -0.00086 0.00204 -0.00059 -0.01352 0.01115 187 4YZ 0.00089 0.00266 -0.00371 -0.00094 -0.00425 188 23 H 1S 0.00771 -0.01326 -0.01276 0.02449 -0.06646 189 2S 0.09411 -0.28197 0.02699 0.34163 0.96175 66 67 68 69 70 V V V V V Eigenvalues -- 0.43216 0.47398 0.47795 0.49140 0.50827 1 1 C 1S 0.08007 0.00730 0.04114 0.00014 0.00066 2 2S -0.05673 -0.09490 0.01190 -0.02338 0.13252 3 2PX 0.11013 0.04988 -0.05352 -0.24889 0.09751 4 2PY 0.12925 0.06169 0.05951 -0.00825 -0.00597 5 2PZ -0.14477 -0.02278 0.19039 0.19373 -0.07404 6 3S -2.35147 0.00510 -2.13654 -0.15025 0.00492 7 3PX -0.28514 -0.04171 -1.64547 0.47723 -0.05952 8 3PY 1.87575 -0.03951 0.91791 -0.00679 -0.10309 9 3PZ -0.57094 0.19688 1.79521 -0.34680 0.17717 10 4XX 0.00041 -0.00231 0.02198 -0.01142 0.00872 11 4YY 0.00199 0.01230 -0.00827 0.00918 0.00640 12 4ZZ -0.00841 -0.02266 -0.01410 0.01042 0.00568 13 4XY -0.01701 0.01242 -0.00695 0.02813 -0.01022 14 4XZ 0.01029 0.00882 -0.01373 0.01364 -0.02767 15 4YZ 0.00523 0.01340 0.01279 -0.02801 0.00005 16 2 H 1S 0.08368 0.07555 -0.03352 0.01002 0.02072 17 2S -0.74049 -0.00007 -0.21700 0.02515 0.07765 18 3 C 1S -0.09297 -0.00206 -0.03355 0.00378 0.00423 19 2S 0.03019 -0.05783 0.01641 -0.06461 0.33218 20 2PX -0.04081 0.09800 -0.16389 0.12702 -0.08398 21 2PY -0.15072 0.04999 0.22072 -0.24779 -0.03562 22 2PZ 0.11600 0.12634 0.11084 -0.13654 0.06452 23 3S 3.56250 0.19322 1.44903 0.00082 -0.36899 24 3PX -1.02273 -0.08584 -1.81174 -0.14201 0.06538 25 3PY -2.25653 0.03460 1.70818 0.36934 0.01830 26 3PZ 1.26205 -0.11591 1.45116 0.15635 -0.07986 27 4XX 0.00255 0.00696 -0.01397 -0.01030 0.00995 28 4YY -0.00689 -0.00876 0.02035 0.02345 0.04656 29 4ZZ 0.00744 -0.00205 0.00213 -0.01747 0.01514 30 4XY -0.00893 0.00695 -0.00319 0.01907 -0.00379 31 4XZ -0.00498 0.00168 0.00249 0.01942 -0.03193 32 4YZ 0.00823 -0.00591 0.00464 -0.01973 0.00085 33 4 C 1S 0.09297 -0.00194 0.03357 0.00378 0.00423 34 2S -0.03033 -0.05796 -0.01620 -0.06461 0.33220 35 2PX 0.04083 0.09856 0.16349 0.12698 -0.08403 36 2PY -0.15077 -0.04950 0.22081 0.24805 0.03551 37 2PZ -0.11618 0.12600 -0.11100 -0.13642 0.06455 38 3S -3.56244 0.18794 -1.45111 0.00043 -0.36859 39 3PX 1.02344 -0.08092 1.81168 -0.14120 0.06491 40 3PY -2.25522 -0.03153 1.71074 -0.36874 -0.01892 41 3PZ -1.26350 -0.12023 -1.45064 0.15579 -0.07951 42 4XX -0.00256 0.00699 0.01394 -0.01027 0.00995 43 4YY 0.00683 -0.00884 -0.02035 0.02340 0.04656 44 4ZZ -0.00740 -0.00205 -0.00208 -0.01746 0.01515 45 4XY -0.00892 -0.00697 -0.00313 -0.01909 0.00379 46 4XZ 0.00498 0.00168 -0.00253 0.01940 -0.03192 47 4YZ 0.00825 0.00592 0.00457 0.01977 -0.00083 48 5 C 1S -0.08007 0.00715 -0.04117 0.00014 0.00067 49 2S 0.05685 -0.09485 -0.01159 -0.02349 0.13269 50 2PX -0.11028 0.04994 0.05361 -0.24890 0.09744 51 2PY 0.12930 -0.06138 0.05990 0.00805 0.00617 52 2PZ 0.14493 -0.02294 -0.19038 0.19363 -0.07387 53 3S 2.35152 0.01141 2.13753 -0.14960 0.00425 54 3PX 0.28406 -0.03729 1.64537 0.47775 -0.06015 55 3PY 1.87573 0.04254 0.92000 0.00738 0.10256 56 3PZ 0.57211 0.19256 -1.79605 -0.34784 0.17785 57 4XX -0.00039 -0.00236 -0.02194 -0.01140 0.00872 58 4YY -0.00203 0.01230 0.00822 0.00911 0.00643 59 4ZZ 0.00845 -0.02262 0.01415 0.01046 0.00571 60 4XY -0.01697 -0.01244 -0.00692 -0.02815 0.01023 61 4XZ -0.01030 0.00886 0.01366 0.01361 -0.02766 62 4YZ 0.00523 -0.01334 0.01284 0.02802 -0.00007 63 6 H 1S -0.08376 0.07546 0.03340 0.01000 0.02074 64 2S 0.74091 0.00093 0.21720 0.02522 0.07760 65 7 C 1S -0.05781 -0.00524 -0.00859 -0.00042 -0.00110 66 2S -0.02158 -0.06898 0.00015 -0.06014 -0.00087 67 2PX -0.01455 0.16219 -0.01051 0.07807 0.21369 68 2PY 0.02805 0.05278 -0.18920 0.29523 0.02111 69 2PZ -0.08591 0.16471 0.15341 -0.04018 0.00813 70 3S 1.82636 0.05309 0.03573 0.21142 -0.08722 71 3PX 0.50850 -0.23943 0.06509 -0.13933 -0.28006 72 3PY -0.40558 -0.05205 -1.14329 -0.30696 -0.05891 73 3PZ -1.62435 -0.14287 0.40036 0.03683 0.01660 74 4XX 0.01909 -0.00218 -0.00422 0.01280 -0.00773 75 4YY 0.00214 -0.01656 -0.00721 -0.06118 -0.00620 76 4ZZ -0.02746 -0.00827 0.01038 0.03539 0.00307 77 4XY -0.00208 0.02136 -0.00253 0.01228 0.02777 78 4XZ 0.01024 0.02772 0.02005 -0.00814 0.04333 79 4YZ -0.00175 0.01508 -0.00796 -0.01227 0.00194 80 8 H 1S 0.05304 -0.08412 -0.07725 0.02336 -0.14640 81 2S 0.17287 -0.08875 0.11374 -0.07996 -0.02143 82 9 H 1S 0.05921 0.14008 0.06602 0.02997 0.17004 83 2S 0.28287 -0.06706 -0.03727 -0.04894 -0.06074 84 10 C 1S 0.05782 -0.00517 0.00860 -0.00042 -0.00110 85 2S 0.02158 -0.06908 0.00002 -0.06015 -0.00084 86 2PX 0.01429 0.16213 0.01005 0.07813 0.21362 87 2PY 0.02790 -0.05341 -0.18910 -0.29537 -0.02111 88 2PZ 0.08582 0.16443 -0.15384 -0.04053 0.00816 89 3S -1.82665 0.05244 -0.03531 0.21167 -0.08715 90 3PX -0.50891 -0.23996 -0.06388 -0.13922 -0.28010 91 3PY -0.40652 0.04914 -1.14334 0.30637 0.05936 92 3PZ 1.62439 -0.14308 -0.40091 0.03668 0.01693 93 4XX -0.01906 -0.00221 0.00426 0.01281 -0.00776 94 4YY -0.00216 -0.01652 0.00722 -0.06119 -0.00619 95 4ZZ 0.02746 -0.00827 -0.01038 0.03539 0.00311 96 4XY -0.00208 -0.02138 -0.00242 -0.01226 -0.02780 97 4XZ -0.01031 0.02763 -0.02010 -0.00817 0.04328 98 4YZ -0.00175 -0.01509 -0.00792 0.01220 -0.00194 99 11 H 1S -0.05305 -0.08400 0.07760 0.02339 -0.14640 100 2S -0.17307 -0.08928 -0.11366 -0.07995 -0.02161 101 12 H 1S -0.05927 0.13983 -0.06633 0.02994 0.16995 102 2S -0.28280 -0.06702 0.03738 -0.04889 -0.06069 103 13 H 1S -0.04079 0.00359 -0.03613 0.01159 0.07753 104 2S 1.03637 -0.07751 0.42446 -0.04194 0.04276 105 14 H 1S 0.04079 0.00365 0.03601 0.01155 0.07751 106 2S -1.03643 -0.07918 -0.42425 -0.04200 0.04275 107 15 C 1S 0.00000 0.01003 -0.00001 -0.00755 0.01607 108 2S 0.00007 -0.36572 0.00045 0.00664 -0.09759 109 2PX 0.00005 -0.37707 0.00050 -0.13887 -0.28997 110 2PY -0.10848 -0.00007 0.00501 0.00009 0.00036 111 2PZ -0.00007 0.31847 -0.00042 -0.05659 -0.03655 112 3S -0.00020 0.91961 -0.00121 0.07162 0.12164 113 3PX -0.00003 0.79874 -0.00116 0.39795 0.43541 114 3PY 0.12650 0.00030 0.10549 -0.00010 -0.00071 115 3PZ 0.00015 -0.70952 0.00100 0.12368 0.34543 116 4XX 0.00000 -0.01088 0.00000 0.02613 0.03731 117 4YY 0.00000 0.03630 -0.00004 -0.00517 -0.00495 118 4ZZ -0.00001 -0.01433 0.00003 -0.02865 -0.01857 119 4XY 0.00484 0.00000 0.00374 -0.00001 -0.00001 120 4XZ 0.00000 0.01529 -0.00003 0.01366 -0.00820 121 4YZ -0.00822 0.00000 -0.00878 0.00001 0.00002 122 16 H 1S 0.00001 0.05642 -0.00012 0.11213 0.14994 123 2S 0.00007 0.05054 -0.00008 0.09430 0.07491 124 17 H 1S -0.00002 0.03696 -0.00003 -0.07931 -0.08968 125 2S -0.00001 0.00397 0.00001 -0.07713 -0.24447 126 18 O 1S -0.00187 0.01081 0.00847 0.00173 -0.01451 127 2S 0.02439 0.05188 0.01333 0.03072 0.13461 128 2PX 0.04319 -0.06614 -0.01168 -0.02350 -0.00459 129 2PY -0.02802 0.08556 -0.04260 -0.07259 0.11358 130 2PZ 0.01783 0.04853 0.07964 -0.00524 -0.13821 131 3S 0.02155 -0.49438 -0.13172 -0.07031 -0.26355 132 3PX -0.00350 0.04414 -0.11392 -0.07302 -0.06746 133 3PY 0.01748 -0.33908 0.01491 0.01396 -0.01181 134 3PZ 0.00912 -0.00452 0.06748 -0.07327 -0.03825 135 4XX 0.00512 0.05358 0.01298 0.00813 0.01014 136 4YY 0.01151 -0.05520 0.01121 0.01385 0.02058 137 4ZZ 0.00652 0.04801 0.01694 0.02074 0.02276 138 4XY -0.00423 0.02188 0.00794 0.01260 -0.00404 139 4XZ -0.00978 0.01921 -0.01775 -0.01576 0.03914 140 4YZ 0.00900 -0.02337 0.00250 -0.00084 0.00754 141 19 O 1S 0.00186 0.01079 -0.00851 0.00173 -0.01452 142 2S -0.02443 0.05189 -0.01348 0.03074 0.13458 143 2PX -0.04323 -0.06609 0.01185 -0.02345 -0.00450 144 2PY -0.02798 -0.08575 -0.04243 0.07261 -0.11340 145 2PZ -0.01785 0.04823 -0.07983 -0.00525 -0.13843 146 3S -0.02125 -0.49422 0.13305 -0.07038 -0.26335 147 3PX 0.00347 0.04434 0.11387 -0.07306 -0.06766 148 3PY 0.01726 0.33914 0.01412 -0.01391 0.01173 149 3PZ -0.00916 -0.00439 -0.06741 -0.07327 -0.03808 150 4XX -0.00514 0.05354 -0.01312 0.00813 0.01012 151 4YY -0.01150 -0.05526 -0.01109 0.01387 0.02061 152 4ZZ -0.00654 0.04801 -0.01708 0.02073 0.02275 153 4XY -0.00423 -0.02183 0.00800 -0.01259 0.00408 154 4XZ 0.00975 0.01925 0.01773 -0.01576 0.03914 155 4YZ 0.00900 0.02327 0.00245 0.00082 -0.00759 156 20 C 1S -0.00852 -0.00395 0.00860 -0.00100 0.02782 157 2S 0.00035 -0.21686 -0.06340 0.08094 0.01548 158 2PX -0.01234 -0.05367 0.10284 -0.19429 0.16426 159 2PY -0.01562 0.31618 -0.06992 0.02000 -0.20543 160 2PZ -0.02133 0.10313 -0.11339 -0.10976 -0.29668 161 3S 0.24253 0.06180 0.06707 -0.02890 -0.07275 162 3PX 0.06045 0.04792 0.10777 0.22587 -0.16288 163 3PY -0.09736 -0.42502 -0.15036 0.02414 0.19097 164 3PZ 0.03025 -0.22577 -0.09953 0.13224 0.32461 165 4XX 0.00106 0.00758 -0.00263 0.00457 -0.00944 166 4YY -0.00310 -0.07463 -0.00896 0.00700 0.01803 167 4ZZ 0.00218 0.02594 0.00880 0.00178 0.03210 168 4XY 0.00295 -0.00275 0.00244 0.01433 -0.02748 169 4XZ -0.00124 0.02767 -0.00473 -0.00536 -0.02622 170 4YZ -0.00144 0.00258 0.00129 -0.02036 -0.00774 171 21 H 1S -0.00191 -0.07796 0.02205 0.08499 0.19778 172 2S -0.07248 -0.02461 -0.02993 -0.08745 0.04196 173 22 C 1S 0.00852 -0.00399 -0.00859 -0.00100 0.02781 174 2S -0.00008 -0.21674 0.06390 0.08107 0.01569 175 2PX 0.01223 -0.05403 -0.10242 -0.19439 0.16397 176 2PY -0.01536 -0.31623 -0.06922 -0.02010 0.20553 177 2PZ 0.02129 0.10343 0.11307 -0.10979 -0.29638 178 3S -0.24252 0.06146 -0.06728 -0.02917 -0.07294 179 3PX -0.06015 0.04799 -0.10815 0.22592 -0.16259 180 3PY -0.09778 0.42464 -0.15136 -0.02414 -0.19074 181 3PZ -0.03030 -0.22552 0.09988 0.13203 0.32415 182 4XX -0.00107 0.00758 0.00259 0.00455 -0.00942 183 4YY 0.00318 -0.07467 0.00914 0.00702 0.01804 184 4ZZ -0.00221 0.02589 -0.00885 0.00180 0.03212 185 4XY 0.00291 0.00273 0.00246 -0.01433 0.02750 186 4XZ 0.00120 0.02771 0.00467 -0.00537 -0.02621 187 4YZ -0.00143 -0.00268 0.00128 0.02037 0.00774 188 23 H 1S 0.00192 -0.07820 -0.02188 0.08503 0.19783 189 2S 0.07225 -0.02425 0.03005 -0.08765 0.04204 71 72 73 74 75 V V V V V Eigenvalues -- 0.52316 0.54651 0.54787 0.54867 0.56890 1 1 C 1S 0.00900 -0.00573 -0.00062 0.00298 -0.01433 2 2S -0.00218 0.04283 -0.05126 -0.00459 0.08384 3 2PX -0.10652 -0.08844 0.06880 0.10142 0.31264 4 2PY -0.03799 -0.07650 0.15413 0.08847 0.03783 5 2PZ -0.12381 0.08081 -0.04207 0.04497 -0.10974 6 3S -0.34165 -0.12871 0.16819 0.27558 1.12965 7 3PX 0.14069 0.16673 -0.18442 -0.04839 -0.09952 8 3PY 0.32856 0.13326 -0.27451 -0.41033 -0.75551 9 3PZ 0.35715 0.01489 0.01979 -0.03806 -0.21638 10 4XX 0.01346 0.00415 -0.02916 0.00070 -0.00190 11 4YY 0.01939 -0.00540 0.05563 -0.00805 0.01812 12 4ZZ -0.02596 0.00279 -0.03653 0.01742 0.00639 13 4XY -0.00180 -0.00194 -0.00006 0.01284 -0.00470 14 4XZ 0.01478 0.00885 0.00268 -0.02605 -0.04060 15 4YZ 0.03560 0.01214 -0.01242 -0.01925 -0.02383 16 2 H 1S 0.04054 -0.06005 0.26260 -0.01852 0.11208 17 2S -0.13434 -0.00502 -0.08631 0.20392 0.24339 18 3 C 1S -0.00607 0.00082 0.00973 -0.00167 0.04597 19 2S -0.18008 -0.02106 0.09782 0.18979 0.09111 20 2PX -0.01265 -0.01909 -0.01720 0.19934 0.02000 21 2PY 0.18851 -0.05077 0.00059 -0.09626 0.23798 22 2PZ 0.04509 -0.03570 -0.16484 0.26886 0.07346 23 3S 0.37952 -0.05693 -0.15686 -0.27761 -0.97547 24 3PX -0.09664 0.01602 0.00302 -0.05850 0.66273 25 3PY -0.22972 0.14560 0.03901 0.19643 -0.32598 26 3PZ -0.04110 -0.00796 0.14360 -0.27140 -0.61402 27 4XX 0.01531 0.00519 -0.00690 0.00161 -0.01362 28 4YY -0.04919 -0.01489 0.01361 0.04495 0.06041 29 4ZZ 0.00327 0.00223 0.02885 -0.01519 0.00261 30 4XY 0.00937 0.00384 0.03010 -0.01845 -0.00521 31 4XZ 0.00374 0.00503 -0.04116 0.00972 -0.03634 32 4YZ -0.00033 -0.00370 -0.03200 -0.00162 0.00609 33 4 C 1S -0.00607 -0.00100 0.00965 -0.00164 -0.04592 34 2S -0.18011 0.02009 0.09807 0.18972 -0.09149 35 2PX -0.01253 0.02039 -0.01682 0.19935 -0.01957 36 2PY -0.18855 -0.05032 -0.00122 0.09633 0.23890 37 2PZ 0.04499 0.04006 -0.16413 0.26879 -0.07353 38 3S 0.37961 0.05879 -0.15474 -0.27881 0.97567 39 3PX -0.09676 -0.01658 0.00138 -0.05796 -0.66285 40 3PY 0.22962 0.14553 -0.03788 -0.19688 -0.32759 41 3PZ -0.04083 0.00407 0.14455 -0.27215 0.61392 42 4XX 0.01531 -0.00506 -0.00698 0.00160 0.01363 43 4YY -0.04920 0.01484 0.01376 0.04491 -0.06035 44 4ZZ 0.00327 -0.00281 0.02883 -0.01516 -0.00269 45 4XY -0.00934 0.00450 -0.03002 0.01839 -0.00511 46 4XZ 0.00373 -0.00422 -0.04122 0.00974 0.03636 47 4YZ 0.00030 -0.00431 0.03191 0.00168 0.00595 48 5 C 1S 0.00900 0.00576 -0.00051 0.00294 0.01419 49 2S -0.00235 -0.04165 -0.05206 -0.00415 -0.08408 50 2PX -0.10648 0.08771 0.07003 0.10128 -0.31267 51 2PY 0.03800 -0.07367 -0.15548 -0.08810 0.03814 52 2PZ -0.12381 -0.07971 -0.04330 0.04554 0.10993 53 3S -0.34129 0.12610 0.16873 0.27565 -1.12961 54 3PX 0.14049 -0.16330 -0.18784 -0.04764 0.10068 55 3PY -0.32859 0.12918 0.27618 0.41037 -0.75615 56 3PZ 0.35689 -0.01517 0.02077 -0.03817 0.21506 57 4XX 0.01346 -0.00356 -0.02923 0.00073 0.00202 58 4YY 0.01941 0.00428 0.05568 -0.00808 -0.01832 59 4ZZ -0.02599 -0.00200 -0.03657 0.01747 -0.00649 60 4XY 0.00178 -0.00198 0.00000 -0.01280 -0.00485 61 4XZ 0.01482 -0.00901 0.00256 -0.02606 0.04081 62 4YZ -0.03556 0.01200 0.01269 0.01918 -0.02389 63 6 H 1S 0.04050 0.05487 0.26351 -0.01874 -0.11331 64 2S -0.13425 0.00737 -0.08637 0.20412 -0.24325 65 7 C 1S 0.00316 0.00388 0.00071 0.00093 -0.00264 66 2S -0.11641 -0.04191 -0.06182 0.10021 0.11657 67 2PX -0.01443 -0.10395 -0.06426 0.23237 0.04364 68 2PY -0.07457 0.07190 0.19349 -0.06881 0.05740 69 2PZ 0.27266 0.11057 0.09817 -0.27172 -0.16910 70 3S 0.15268 0.28552 -0.17440 -0.21721 -0.55999 71 3PX -0.00044 -0.04825 0.11615 -0.26122 -0.31123 72 3PY 0.04478 -0.15697 -0.25227 0.12118 0.31109 73 3PZ -0.32952 -0.08266 -0.05894 0.35152 0.42674 74 4XX 0.00287 -0.01026 0.02625 -0.03054 -0.00339 75 4YY -0.00473 0.00983 -0.04661 0.02886 0.00372 76 4ZZ -0.01541 0.00909 -0.00702 0.01713 -0.00005 77 4XY 0.00623 0.00262 -0.02236 0.01536 0.00005 78 4XZ 0.02145 -0.00642 -0.00207 0.01431 0.01263 79 4YZ 0.00579 -0.00449 0.03317 0.01471 0.00830 80 8 H 1S -0.00179 -0.01629 0.15687 -0.13290 -0.08373 81 2S -0.01797 -0.15934 0.00765 0.10883 -0.22174 82 9 H 1S 0.06254 -0.00730 0.06215 0.05783 0.06032 83 2S -0.05188 0.04594 -0.01745 -0.02809 0.01688 84 10 C 1S 0.00315 -0.00388 0.00065 0.00097 0.00268 85 2S -0.11636 0.04340 -0.06125 0.09999 -0.11683 86 2PX -0.01459 0.10631 -0.06225 0.23215 -0.04363 87 2PY 0.07440 0.07583 -0.19199 0.06860 0.05835 88 2PZ 0.27256 -0.11327 0.09627 -0.27115 0.16985 89 3S 0.15252 -0.28304 -0.17935 -0.21621 0.56137 90 3PX -0.00022 0.04468 0.11705 -0.26186 0.31112 91 3PY -0.04461 -0.16195 0.25005 -0.12092 0.30983 92 3PZ -0.32934 0.08481 -0.05721 0.35143 -0.42736 93 4XX 0.00286 0.00964 0.02640 -0.03060 0.00333 94 4YY -0.00473 -0.00887 -0.04675 0.02892 -0.00359 95 4ZZ -0.01541 -0.00887 -0.00721 0.01718 0.00007 96 4XY -0.00625 0.00209 0.02242 -0.01539 -0.00003 97 4XZ 0.02146 0.00656 -0.00193 0.01422 -0.01262 98 4YZ -0.00578 -0.00388 -0.03326 -0.01468 0.00838 99 11 H 1S -0.00182 0.01265 0.15714 -0.13296 0.08340 100 2S -0.01800 0.15959 0.01097 0.10808 0.22180 101 12 H 1S 0.06255 0.00651 0.06226 0.05769 -0.06043 102 2S -0.05185 -0.04561 -0.01838 -0.02790 -0.01685 103 13 H 1S -0.01087 -0.02235 0.26195 -0.05808 0.16802 104 2S -0.04800 -0.06444 -0.12055 0.01483 -0.20180 105 14 H 1S -0.01087 0.01709 0.26209 -0.05811 -0.16846 106 2S -0.04799 0.06684 -0.11920 0.01429 0.20196 107 15 C 1S -0.01516 0.00001 -0.00370 -0.02237 0.00001 108 2S 0.14630 -0.00089 0.13463 0.25085 -0.00009 109 2PX 0.06812 -0.00125 0.17688 0.28066 0.00012 110 2PY 0.00024 -0.85369 -0.00829 0.00191 -0.25684 111 2PZ -0.45833 0.00122 -0.22751 -0.30706 -0.00008 112 3S -0.30193 0.00160 -0.23400 -0.34797 -0.00002 113 3PX -0.11570 0.00488 -0.63670 -0.65878 -0.00053 114 3PY -0.00042 1.46728 0.01418 -0.00344 0.53665 115 3PZ 0.94746 -0.00422 0.73193 0.94265 0.00033 116 4XX 0.02769 -0.00004 0.00806 0.01265 0.00000 117 4YY -0.03413 0.00024 -0.02565 -0.01949 0.00002 118 4ZZ -0.03184 -0.00014 0.00546 -0.02085 -0.00002 119 4XY 0.00000 0.04317 0.00045 -0.00009 0.03030 120 4XZ -0.00050 0.00026 -0.03063 -0.01634 -0.00002 121 4YZ 0.00000 -0.05045 -0.00051 0.00011 -0.02429 122 16 H 1S 0.06047 0.00081 -0.09399 -0.06865 -0.00008 123 2S 0.03875 0.00167 -0.19636 -0.13581 -0.00023 124 17 H 1S -0.16538 0.00070 -0.13142 -0.22933 -0.00008 125 2S -0.22744 0.00111 -0.20210 -0.31226 0.00004 126 18 O 1S -0.00212 0.00736 0.00128 0.00432 0.00342 127 2S -0.14003 -0.09639 -0.01450 -0.15625 -0.07778 128 2PX -0.10178 0.02634 0.07685 -0.02836 -0.10066 129 2PY -0.15674 -0.21093 -0.04238 -0.11598 -0.14914 130 2PZ -0.08782 -0.05665 -0.03847 -0.04622 0.04623 131 3S 0.61735 0.27828 0.08568 0.56781 0.54552 132 3PX -0.00945 -0.21827 -0.05220 0.01071 -0.04141 133 3PY 0.19751 0.01620 0.02292 0.15429 0.09891 134 3PZ -0.12200 0.25797 0.06639 0.01179 -0.02124 135 4XX -0.04012 -0.02049 -0.01317 -0.03959 0.00340 136 4YY 0.00207 -0.00009 0.02093 -0.00651 -0.01381 137 4ZZ -0.04403 -0.01479 -0.01070 -0.04204 0.00359 138 4XY 0.00355 -0.05379 -0.01885 -0.01236 -0.00360 139 4XZ -0.03601 -0.01634 0.01265 -0.02838 -0.05643 140 4YZ 0.00379 0.05908 0.02321 0.01758 -0.00435 141 19 O 1S -0.00213 -0.00738 0.00113 0.00435 -0.00341 142 2S -0.14001 0.09607 -0.01245 -0.15664 0.07765 143 2PX -0.10175 -0.02798 0.07649 -0.02824 0.10075 144 2PY 0.15680 -0.21142 0.03814 0.11690 -0.14941 145 2PZ -0.08783 0.05691 -0.03740 -0.04639 -0.04638 146 3S 0.61756 -0.27771 0.07945 0.56889 -0.54574 147 3PX -0.00937 0.21917 -0.04800 0.00976 0.04112 148 3PY -0.19750 0.01619 -0.02252 -0.15434 0.09887 149 3PZ -0.12219 -0.25914 0.06136 0.01276 0.02156 150 4XX -0.04012 0.02057 -0.01277 -0.03969 -0.00352 151 4YY 0.00209 -0.00042 0.02100 -0.00648 0.01379 152 4ZZ -0.04406 0.01489 -0.01040 -0.04211 -0.00360 153 4XY -0.00352 -0.05409 0.01782 0.01261 -0.00359 154 4XZ -0.03600 0.01597 0.01304 -0.02843 0.05650 155 4YZ -0.00377 0.05944 -0.02206 -0.01780 -0.00432 156 20 C 1S -0.00945 0.04602 -0.00620 -0.02140 0.01972 157 2S 0.01702 -0.04328 -0.16639 0.00767 -0.08493 158 2PX -0.33516 -0.14945 0.28906 -0.00186 0.43693 159 2PY 0.06271 0.17912 0.13426 0.18546 -0.07072 160 2PZ -0.13056 -0.03272 0.02806 0.07930 -0.05774 161 3S -0.14368 -1.08434 -0.00345 -0.13705 -0.12433 162 3PX 0.40261 0.68816 -0.53523 -0.14158 -0.89889 163 3PY -0.19261 0.72770 -0.37468 -0.35591 0.13499 164 3PZ 0.17592 -0.27292 0.14971 -0.03112 0.07813 165 4XX -0.02496 -0.00934 -0.00449 0.00149 0.01659 166 4YY 0.00106 0.02196 -0.03064 -0.00924 -0.00738 167 4ZZ 0.00249 -0.01013 0.01528 -0.00808 0.02189 168 4XY 0.02335 0.01371 -0.04761 -0.00776 0.00656 169 4XZ 0.01121 -0.01156 0.01515 0.02012 -0.02830 170 4YZ -0.02612 -0.01528 0.00171 0.00886 0.00062 171 21 H 1S 0.09114 0.08718 0.00320 -0.12384 0.04049 172 2S 0.08657 -0.39385 0.30944 0.18525 0.03428 173 22 C 1S -0.00948 -0.04596 -0.00714 -0.02121 -0.01974 174 2S 0.01723 0.04628 -0.16554 0.00750 0.08420 175 2PX -0.33531 0.14392 0.29134 -0.00238 -0.43696 176 2PY -0.06268 0.18105 -0.13058 -0.18626 -0.07046 177 2PZ -0.13067 0.03230 0.02892 0.07915 0.05720 178 3S -0.14350 1.08404 0.01810 -0.14185 0.12587 179 3PX 0.40214 -0.67827 -0.54734 -0.13884 0.89853 180 3PY 0.19302 0.72134 0.38879 0.35274 0.13423 181 3PZ 0.17612 0.27092 0.15469 -0.03229 -0.07765 182 4XX -0.02496 0.00943 -0.00432 0.00146 -0.01653 183 4YY 0.00107 -0.02139 -0.03113 -0.00914 0.00732 184 4ZZ 0.00251 0.00979 0.01546 -0.00812 -0.02200 185 4XY -0.02336 0.01282 0.04785 0.00767 0.00653 186 4XZ 0.01118 0.01135 0.01547 0.02010 0.02835 187 4YZ 0.02613 -0.01533 -0.00206 -0.00880 0.00051 188 23 H 1S 0.09102 -0.08783 0.00127 -0.12355 -0.04104 189 2S 0.08676 0.38892 0.31729 0.18366 -0.03457 76 77 78 79 80 V V V V V Eigenvalues -- 0.57935 0.60745 0.61336 0.61822 0.63632 1 1 C 1S -0.04626 -0.03218 -0.00295 0.02850 -0.00128 2 2S 0.00210 -0.03515 -0.14764 -0.06687 0.05534 3 2PX -0.02329 -0.01978 -0.15844 0.19081 0.12190 4 2PY -0.11223 -0.11450 0.06964 -0.08393 0.01300 5 2PZ 0.00267 -0.12940 -0.05854 0.22758 0.47146 6 3S -0.12056 -0.08020 0.47141 -0.23629 -0.46992 7 3PX 0.30212 0.45472 0.09800 -0.42719 -0.18790 8 3PY 0.07695 0.24501 -0.41881 0.77797 0.26955 9 3PZ -0.12509 -0.32229 0.05120 -0.09793 -0.60585 10 4XX 0.02313 0.01953 -0.01654 0.03110 0.01820 11 4YY -0.03214 -0.03848 -0.02954 -0.03270 -0.01891 12 4ZZ -0.04533 -0.03164 0.02864 0.01854 0.00443 13 4XY 0.03577 0.02187 0.02097 -0.01407 -0.02060 14 4XZ 0.06397 0.05138 -0.02252 -0.00507 0.01100 15 4YZ 0.01039 0.03628 0.02627 -0.01165 -0.01807 16 2 H 1S -0.23776 -0.16250 -0.10838 -0.06022 -0.02520 17 2S 0.00823 -0.03132 0.24794 -0.31268 -0.05872 18 3 C 1S 0.02288 0.01994 -0.00852 -0.02363 -0.02650 19 2S -0.06293 -0.14387 -0.12610 -0.22362 0.02173 20 2PX 0.22294 -0.05263 -0.48260 -0.08616 0.26922 21 2PY -0.28168 -0.11637 -0.06862 0.17226 -0.07883 22 2PZ -0.12531 -0.25553 -0.26123 0.06309 0.15224 23 3S -0.04538 0.00578 0.11453 0.67875 0.29970 24 3PX -0.20060 0.31673 0.61794 -0.09244 -0.61275 25 3PY 0.30309 -0.24751 0.23486 -0.19846 -0.08352 26 3PZ 0.02762 -0.02218 0.09257 0.11220 0.09992 27 4XX -0.01054 0.00323 0.01418 -0.02513 -0.02656 28 4YY 0.02664 -0.01795 -0.00206 -0.04665 -0.01842 29 4ZZ 0.00416 0.00125 -0.06271 0.00919 0.02952 30 4XY -0.01573 -0.00185 0.02489 -0.01470 0.01088 31 4XZ -0.01694 -0.01547 0.04334 0.03464 0.01493 32 4YZ 0.02140 0.00092 0.02863 0.02741 0.00044 33 4 C 1S 0.02307 -0.01977 -0.00850 -0.02380 0.02650 34 2S -0.06303 0.14485 -0.12645 -0.22258 -0.02187 35 2PX 0.22315 0.05267 -0.48216 -0.08569 -0.26978 36 2PY 0.28130 -0.11476 0.06879 -0.17315 -0.07847 37 2PZ -0.12525 0.25421 -0.26143 0.06495 -0.15272 38 3S -0.04861 -0.00991 0.11501 0.67939 -0.29950 39 3PX -0.19797 -0.31527 0.61767 -0.09525 0.61358 40 3PY -0.30167 -0.24987 -0.23378 0.19649 -0.08397 41 3PZ 0.02513 0.02165 0.09238 0.11265 -0.09998 42 4XX -0.01060 -0.00309 0.01415 -0.02518 0.02656 43 4YY 0.02683 0.01826 -0.00208 -0.04649 0.01846 44 4ZZ 0.00416 -0.00142 -0.06271 0.00916 -0.02961 45 4XY 0.01573 -0.00198 -0.02492 0.01467 0.01089 46 4XZ -0.01706 0.01531 0.04330 0.03481 -0.01489 47 4YZ -0.02142 0.00103 -0.02858 -0.02744 0.00039 48 5 C 1S -0.04640 0.03190 -0.00304 0.02874 0.00123 49 2S 0.00225 0.03554 -0.14756 -0.06679 -0.05555 50 2PX -0.02221 0.01801 -0.15821 0.19108 -0.12228 51 2PY 0.11245 -0.11499 -0.06931 0.08286 0.01337 52 2PZ 0.00260 0.12776 -0.05807 0.22862 -0.47162 53 3S -0.11669 0.08178 0.47095 -0.23614 0.47071 54 3PX 0.30266 -0.45102 0.09851 -0.43054 0.18811 55 3PY -0.07483 0.25015 0.41800 -0.77654 0.26986 56 3PZ -0.12696 0.32272 0.04984 -0.09571 0.60617 57 4XX 0.02320 -0.01972 -0.01647 0.03098 -0.01820 58 4YY -0.03221 0.03858 -0.02964 -0.03247 0.01883 59 4ZZ -0.04538 0.03153 0.02858 0.01876 -0.00444 60 4XY -0.03581 0.02170 -0.02098 0.01426 -0.02069 61 4XZ 0.06396 -0.05128 -0.02240 -0.00542 -0.01099 62 4YZ -0.01033 0.03610 -0.02634 0.01184 -0.01810 63 6 H 1S -0.23791 0.16227 -0.10878 -0.05917 0.02483 64 2S 0.00908 0.03373 0.24786 -0.31260 0.05927 65 7 C 1S 0.01475 0.00275 -0.00447 -0.00857 0.02529 66 2S -0.12541 -0.14550 0.01746 -0.02055 -0.23412 67 2PX -0.00906 -0.09538 0.16372 -0.06177 -0.07805 68 2PY -0.24675 0.04559 -0.05498 0.33705 0.31942 69 2PZ 0.33526 0.38643 -0.05376 0.02861 -0.01496 70 3S 0.33027 0.51331 -0.01990 -0.10070 1.00038 71 3PX -0.05087 0.20174 -0.29587 0.19897 0.18627 72 3PY 0.35125 0.01556 0.17890 -0.64551 -0.75618 73 3PZ -0.39487 -1.03829 0.28738 -0.20156 -0.11190 74 4XX -0.00544 0.01693 -0.02313 0.03493 -0.03161 75 4YY 0.01432 -0.00199 0.02671 -0.06350 0.03135 76 4ZZ -0.00035 -0.02038 -0.00270 0.00934 0.00901 77 4XY 0.01810 0.00334 0.01063 0.00904 0.00518 78 4XZ 0.00124 0.00800 0.01001 0.01345 -0.02597 79 4YZ -0.00830 0.00070 -0.00250 -0.04212 -0.01764 80 8 H 1S -0.01243 0.06799 -0.15698 0.00636 0.03296 81 2S -0.01712 0.01818 -0.09276 0.12540 0.13477 82 9 H 1S 0.02440 0.02230 -0.06173 0.03835 0.04345 83 2S 0.03040 0.10373 -0.07029 0.06581 0.16988 84 10 C 1S 0.01477 -0.00267 -0.00441 -0.00861 -0.02529 85 2S -0.12551 0.14546 0.01676 -0.01941 0.23401 86 2PX -0.00937 0.09602 0.16347 -0.06131 0.07846 87 2PY 0.24607 0.04877 0.05436 -0.33654 0.31955 88 2PZ 0.33557 -0.38596 -0.05308 0.02571 0.01551 89 3S 0.33006 -0.51195 -0.01735 -0.10442 -1.00034 90 3PX -0.05132 -0.20371 -0.29570 0.19776 -0.18718 91 3PY -0.35194 0.00949 -0.17790 0.64574 -0.75657 92 3PZ -0.39522 1.03906 0.28532 -0.19374 0.11131 93 4XX -0.00546 -0.01719 -0.02318 0.03483 0.03155 94 4YY 0.01433 0.00251 0.02676 -0.06354 -0.03131 95 4ZZ -0.00034 0.02028 -0.00271 0.00952 -0.00901 96 4XY -0.01811 0.00335 -0.01066 -0.00902 0.00513 97 4XZ 0.00126 -0.00813 0.00994 0.01342 0.02603 98 4YZ 0.00829 0.00046 0.00254 0.04208 -0.01761 99 11 H 1S -0.01270 -0.06827 -0.15683 0.00581 -0.03331 100 2S -0.01803 -0.01904 -0.09270 0.12507 -0.13502 101 12 H 1S 0.02462 -0.02271 -0.06167 0.03823 -0.04345 102 2S 0.03060 -0.10409 -0.06963 0.06498 -0.16973 103 13 H 1S 0.01099 0.04125 -0.20326 -0.23009 -0.06961 104 2S 0.00061 -0.14012 -0.08624 0.12212 0.16885 105 14 H 1S 0.01154 -0.04014 -0.20321 -0.23044 0.06924 106 2S -0.00044 0.13920 -0.08632 0.12330 -0.16905 107 15 C 1S 0.00670 -0.00001 -0.00312 0.00172 -0.00001 108 2S -0.03522 0.00003 0.00716 -0.03272 -0.00009 109 2PX 0.08794 0.00021 0.02116 -0.02729 0.00003 110 2PY 0.00049 0.04614 -0.00004 0.00043 0.00717 111 2PZ -0.04560 0.00038 -0.08450 -0.12319 -0.00018 112 3S -0.01875 0.00004 0.07423 0.07541 0.00035 113 3PX -0.46616 -0.00035 -0.14467 -0.05385 -0.00033 114 3PY -0.00117 -0.09979 0.00007 -0.00102 -0.07584 115 3PZ 0.29358 -0.00136 0.34148 0.52034 0.00078 116 4XX 0.00063 -0.00001 0.01685 0.00843 0.00002 117 4YY -0.00667 -0.00007 -0.01211 0.01984 -0.00002 118 4ZZ 0.00256 0.00007 -0.01031 -0.02789 -0.00003 119 4XY -0.00005 0.02052 -0.00002 0.00007 0.01141 120 4XZ -0.03120 0.00007 -0.01173 -0.03021 -0.00004 121 4YZ 0.00004 -0.00655 0.00000 0.00002 0.00526 122 16 H 1S -0.08737 -0.00003 0.00097 -0.02265 -0.00007 123 2S -0.20523 -0.00034 -0.09476 -0.00137 -0.00022 124 17 H 1S -0.08741 0.00042 -0.10537 -0.19912 -0.00030 125 2S -0.05873 0.00053 -0.14874 -0.19913 -0.00037 126 18 O 1S 0.00312 -0.00518 -0.00036 0.00265 -0.00252 127 2S -0.02570 0.02884 -0.02004 -0.06315 0.05431 128 2PX 0.05945 -0.07549 -0.00518 -0.03018 -0.01944 129 2PY 0.10340 -0.09315 -0.03112 0.13852 -0.02636 130 2PZ -0.03156 0.05444 -0.04678 -0.04779 -0.04095 131 3S -0.12514 0.39275 0.09126 0.00328 -0.03949 132 3PX -0.10636 0.16430 0.02282 -0.05290 0.02379 133 3PY -0.01769 0.07620 -0.03012 -0.02689 -0.03790 134 3PZ 0.10305 -0.11047 -0.00062 0.02934 -0.03686 135 4XX -0.03167 0.05006 0.00143 -0.03250 0.03821 136 4YY -0.00099 -0.00495 -0.00501 -0.02295 0.00359 137 4ZZ -0.00327 0.00956 -0.00516 -0.01440 0.00612 138 4XY -0.01988 0.01746 0.00224 -0.02091 -0.00112 139 4XZ 0.03234 -0.05519 0.00752 0.01439 -0.01012 140 4YZ 0.00813 -0.01182 0.00722 0.00973 0.00319 141 19 O 1S 0.00313 0.00518 -0.00038 0.00270 0.00254 142 2S -0.02592 -0.02859 -0.01986 -0.06346 -0.05451 143 2PX 0.05895 0.07584 -0.00541 -0.02972 0.01946 144 2PY -0.10269 -0.09232 0.03137 -0.13892 -0.02636 145 2PZ -0.03139 -0.05426 -0.04673 -0.04821 0.04077 146 3S -0.12289 -0.39295 0.09206 0.00092 0.03964 147 3PX -0.10637 -0.16418 0.02323 -0.05419 -0.02388 148 3PY 0.01726 0.07620 0.03005 0.02742 -0.03769 149 3PZ 0.10298 0.11054 -0.00100 0.03035 0.03697 150 4XX -0.03157 -0.04992 0.00160 -0.03284 -0.03826 151 4YY -0.00104 0.00508 -0.00502 -0.02292 -0.00364 152 4ZZ -0.00325 -0.00949 -0.00512 -0.01449 -0.00615 153 4XY 0.01985 0.01729 -0.00226 0.02102 -0.00113 154 4XZ 0.03207 0.05517 0.00737 0.01475 0.01016 155 4YZ -0.00812 -0.01176 -0.00719 -0.00984 0.00317 156 20 C 1S -0.00536 -0.01846 -0.01193 -0.00908 -0.01502 157 2S -0.34755 -0.22813 -0.13612 -0.21760 0.14349 158 2PX 0.10662 0.17644 0.12741 0.04070 0.01472 159 2PY -0.05984 -0.33638 0.16258 -0.07048 -0.23735 160 2PZ -0.12462 -0.23624 0.04744 -0.12770 -0.11716 161 3S 0.64554 0.65983 -0.03108 0.46462 -0.68249 162 3PX -0.26385 -0.53529 -0.14653 -0.14396 -0.17661 163 3PY 0.16052 0.33395 -0.39433 0.21000 0.76886 164 3PZ 0.19538 0.51821 0.00394 0.06705 -0.15627 165 4XX 0.01618 0.02775 -0.02573 0.00541 0.05019 166 4YY -0.03588 -0.06437 -0.03847 -0.01211 -0.04361 167 4ZZ -0.01961 0.00811 0.02285 -0.02904 0.00404 168 4XY -0.01727 -0.00327 -0.01259 -0.01363 0.00556 169 4XZ 0.01736 -0.00244 0.01810 0.01521 0.00564 170 4YZ 0.04662 0.00491 0.00039 0.05785 0.00839 171 21 H 1S -0.17095 -0.09441 -0.00212 -0.28380 -0.20268 172 2S 0.04899 0.04665 0.18019 0.01086 -0.24451 173 22 C 1S -0.00532 0.01846 -0.01203 -0.00889 0.01498 174 2S -0.34816 0.22870 -0.13631 -0.21626 -0.14421 175 2PX 0.10807 -0.17608 0.12808 0.03941 -0.01420 176 2PY 0.06109 -0.33733 -0.16114 0.06827 -0.23800 177 2PZ -0.12536 0.23694 0.04697 -0.12643 0.11713 178 3S 0.64516 -0.66154 -0.03073 0.45883 0.68281 179 3PX -0.26671 0.53527 -0.14855 -0.13951 0.17563 180 3PY -0.16280 0.33625 0.39203 -0.20910 0.77002 181 3PZ 0.19598 -0.51824 0.00440 0.06364 0.15691 182 4XX 0.01630 -0.02777 -0.02557 0.00525 -0.05024 183 4YY -0.03604 0.06431 -0.03876 -0.01162 0.04346 184 4ZZ -0.01958 -0.00791 0.02290 -0.02917 -0.00400 185 4XY 0.01724 -0.00332 0.01257 0.01359 0.00561 186 4XZ 0.01726 0.00243 0.01811 0.01523 -0.00560 187 4YZ -0.04665 0.00527 -0.00049 -0.05780 0.00840 188 23 H 1S -0.17117 0.09597 -0.00283 -0.28317 0.20236 189 2S 0.04867 -0.04650 0.17992 0.01013 0.24519 81 82 83 84 85 V V V V V Eigenvalues -- 0.66310 0.67864 0.71284 0.72295 0.74095 1 1 C 1S 0.01596 -0.00039 0.01540 0.00177 -0.01016 2 2S -0.13215 -0.19968 -0.31506 -0.15323 -0.06590 3 2PX -0.20681 -0.02796 -0.22103 -0.27884 -0.33007 4 2PY 0.09187 0.21993 0.38863 -0.10206 -0.03067 5 2PZ 0.16112 0.02607 0.03761 -0.57868 -0.07971 6 3S 0.52286 0.56511 0.75128 0.51809 -0.17460 7 3PX -0.05460 0.06058 0.79473 0.18588 0.61959 8 3PY -0.31427 -0.59542 -0.95164 0.28766 0.04389 9 3PZ -0.20194 -0.12232 -0.14117 1.37166 0.13664 10 4XX -0.03425 -0.01573 -0.00042 0.00461 0.00737 11 4YY 0.02155 -0.01495 0.02477 -0.04484 0.00821 12 4ZZ 0.01796 0.02115 -0.01896 0.02194 -0.03448 13 4XY -0.01043 0.01116 0.00610 0.01330 0.01589 14 4XZ -0.03371 0.00784 -0.01103 -0.00163 0.00909 15 4YZ 0.02062 -0.02494 0.01129 -0.01107 0.00450 16 2 H 1S 0.14275 -0.13523 0.05762 -0.09195 0.02530 17 2S -0.00277 0.13446 0.31147 -0.05826 -0.02067 18 3 C 1S -0.04387 -0.04067 -0.02181 -0.00063 -0.02244 19 2S 0.18414 -0.01611 -0.19118 0.03957 0.11300 20 2PX -0.42798 0.01937 0.02955 0.14807 0.36939 21 2PY -0.24125 -0.19968 0.19021 -0.00931 -0.10244 22 2PZ -0.16993 -0.06719 0.12749 0.11250 0.23416 23 3S -0.68060 -0.05532 -0.49725 0.33087 -0.35902 24 3PX 0.68513 -0.02033 0.17926 -0.43408 -0.95791 25 3PY 0.61410 -0.00954 -0.28707 0.08033 0.16000 26 3PZ 0.27670 0.18109 -0.44500 -0.17915 -0.40869 27 4XX 0.01810 -0.00022 -0.01723 -0.00201 0.00084 28 4YY -0.05566 -0.03386 -0.03654 0.00920 -0.01781 29 4ZZ -0.00474 -0.01634 -0.01256 0.00319 0.01673 30 4XY 0.00625 -0.00962 0.05104 -0.03841 0.00897 31 4XZ 0.04064 0.04479 0.05961 -0.00289 0.01288 32 4YZ -0.01271 0.00703 -0.03755 0.01361 -0.00657 33 4 C 1S 0.04389 0.04066 -0.02180 -0.00065 0.02255 34 2S -0.18404 0.01600 -0.19122 0.03963 -0.11357 35 2PX 0.42791 -0.01938 0.02961 0.14907 -0.36914 36 2PY -0.24107 -0.19976 -0.18996 0.00913 -0.10164 37 2PZ 0.16968 0.06703 0.12726 0.11321 -0.23493 38 3S 0.68032 0.05597 -0.49789 0.33142 0.36234 39 3PX -0.68486 0.02022 0.17986 -0.43673 0.95695 40 3PY 0.61372 -0.00948 0.28713 -0.08028 0.15800 41 3PZ -0.27626 -0.18087 -0.44540 -0.17979 0.40978 42 4XX -0.01811 0.00021 -0.01714 -0.00205 -0.00080 43 4YY 0.05572 0.03382 -0.03665 0.00926 0.01791 44 4ZZ 0.00471 0.01636 -0.01255 0.00320 -0.01679 45 4XY 0.00620 -0.00961 -0.05106 0.03839 0.00904 46 4XZ -0.04064 -0.04480 0.05955 -0.00285 -0.01301 47 4YZ -0.01271 0.00700 0.03754 -0.01359 -0.00669 48 5 C 1S -0.01595 0.00040 0.01539 0.00175 0.01016 49 2S 0.13196 0.19972 -0.31514 -0.15342 0.06458 50 2PX 0.20716 0.02787 -0.22059 -0.27966 0.33155 51 2PY 0.09179 0.22004 -0.38861 0.10249 -0.03132 52 2PZ -0.16091 -0.02588 0.03718 -0.57876 0.07733 53 3S -0.52211 -0.56552 0.75262 0.51698 0.17710 54 3PX 0.05413 -0.06059 0.79450 0.18663 -0.62281 55 3PY -0.31365 -0.59602 0.95231 -0.28923 0.04480 56 3PZ 0.20130 0.12216 -0.14049 1.37173 -0.13053 57 4XX 0.03424 0.01574 -0.00042 0.00462 -0.00742 58 4YY -0.02155 0.01497 0.02480 -0.04489 -0.00834 59 4ZZ -0.01795 -0.02117 -0.01896 0.02186 0.03450 60 4XY -0.01045 0.01118 -0.00617 -0.01327 0.01568 61 4XZ 0.03369 -0.00780 -0.01105 -0.00161 -0.00893 62 4YZ 0.02062 -0.02493 -0.01125 0.01101 0.00456 63 6 H 1S -0.14267 0.13517 0.05761 -0.09200 -0.02578 64 2S 0.00295 -0.13466 0.31156 -0.05845 0.02109 65 7 C 1S 0.01274 -0.02764 0.00405 -0.02146 0.00402 66 2S -0.06130 0.31579 -0.10740 0.11679 -0.02071 67 2PX 0.07086 -0.01413 0.09410 0.04702 0.06433 68 2PY 0.29697 -0.45357 -0.08264 0.29189 -0.06625 69 2PZ -0.12000 -0.24324 -0.14115 -0.11000 0.12003 70 3S 0.24899 -1.09511 0.30053 -0.91143 -0.10770 71 3PX -0.11549 -0.11557 -0.30508 -0.18915 -0.20525 72 3PY -0.62617 1.47107 0.38840 -0.66732 0.24601 73 3PZ 0.33572 0.97903 0.40929 0.37692 -0.37193 74 4XX -0.01800 0.00983 -0.02290 0.03436 0.00573 75 4YY 0.02989 -0.03745 0.01014 -0.01433 -0.00690 76 4ZZ -0.00502 0.02597 0.00644 -0.04539 0.00180 77 4XY -0.00147 0.00092 0.01799 -0.02753 0.00012 78 4XZ -0.00003 -0.01832 0.01212 0.00579 0.00861 79 4YZ -0.00858 0.00196 0.06656 -0.00364 0.00254 80 8 H 1S 0.02427 -0.14077 -0.07584 0.01282 0.05483 81 2S 0.07945 -0.35724 -0.19613 -0.08541 -0.07347 82 9 H 1S 0.02139 -0.19722 0.07238 -0.18915 -0.00253 83 2S 0.05679 -0.36643 -0.28866 0.09124 0.09083 84 10 C 1S -0.01274 0.02764 0.00405 -0.02147 -0.00412 85 2S 0.06130 -0.31584 -0.10734 0.11674 0.02065 86 2PX -0.07095 0.01418 0.09461 0.04705 -0.06436 87 2PY 0.29694 -0.45386 0.08270 -0.29154 -0.06725 88 2PZ 0.11999 0.24314 -0.14127 -0.10968 -0.12131 89 3S -0.24891 1.09503 0.30020 -0.91131 0.10447 90 3PX 0.11587 0.11555 -0.30654 -0.18920 0.20498 91 3PY -0.62620 1.47206 -0.38915 0.66680 0.24769 92 3PZ -0.33564 -0.97839 0.40960 0.37571 0.37618 93 4XX 0.01799 -0.00983 -0.02293 0.03437 -0.00567 94 4YY -0.02987 0.03741 0.01020 -0.01434 0.00685 95 4ZZ 0.00502 -0.02595 0.00641 -0.04540 -0.00201 96 4XY -0.00143 0.00091 -0.01801 0.02754 0.00022 97 4XZ 0.00005 0.01834 0.01218 0.00580 -0.00853 98 4YZ -0.00865 0.00206 -0.06658 0.00369 0.00226 99 11 H 1S -0.02423 0.14083 -0.07612 0.01311 -0.05528 100 2S -0.07946 0.35721 -0.19668 -0.08520 0.07272 101 12 H 1S -0.02142 0.19713 0.07253 -0.18936 0.00189 102 2S -0.05706 0.36665 -0.28879 0.09169 -0.09215 103 13 H 1S -0.15104 -0.17449 -0.03559 -0.04064 -0.03690 104 2S -0.04255 0.24961 -0.17641 0.10201 0.11759 105 14 H 1S 0.15111 0.17442 -0.03566 -0.04064 0.03755 106 2S 0.04243 -0.24955 -0.17680 0.10242 -0.11772 107 15 C 1S 0.00001 0.00000 -0.00783 -0.00063 0.00004 108 2S 0.00006 -0.00014 -0.02800 0.03199 0.00036 109 2PX 0.00007 -0.00003 0.14183 -0.04278 0.00016 110 2PY 0.00687 -0.11704 -0.00012 0.00002 -0.00311 111 2PZ 0.00010 -0.00013 0.19909 -0.00987 0.00011 112 3S -0.00017 0.00030 0.07506 -0.03188 -0.00082 113 3PX -0.00011 0.00000 -0.55937 0.11963 -0.00005 114 3PY -0.02799 0.23138 0.00012 0.00004 -0.09595 115 3PZ -0.00042 0.00032 -0.30155 0.09419 -0.00080 116 4XX 0.00000 -0.00001 -0.01678 0.00896 0.00003 117 4YY -0.00001 0.00000 0.00978 0.02204 0.00008 118 4ZZ 0.00002 -0.00002 0.00297 -0.01696 0.00002 119 4XY 0.01310 0.01827 0.00002 -0.00001 0.02573 120 4XZ 0.00002 -0.00001 -0.03377 -0.01113 0.00004 121 4YZ -0.00173 -0.01540 0.00000 0.00002 -0.01045 122 16 H 1S 0.00006 -0.00004 -0.21860 -0.02976 0.00031 123 2S -0.00008 -0.00003 -0.28121 0.08709 -0.00003 124 17 H 1S 0.00017 -0.00007 -0.08947 -0.09402 0.00029 125 2S 0.00021 -0.00015 0.25176 0.00813 0.00062 126 18 O 1S -0.00052 -0.00500 0.00675 0.00640 -0.00807 127 2S -0.03354 0.00147 -0.02275 0.00862 -0.04012 128 2PX -0.05324 -0.09546 0.18949 0.02533 -0.09288 129 2PY -0.02613 -0.10255 0.10299 0.06963 -0.07005 130 2PZ -0.00896 -0.10328 0.08249 0.01075 -0.05257 131 3S 0.25055 0.25294 -0.28661 -0.18789 0.61538 132 3PX 0.04284 0.08561 -0.22142 -0.10736 0.24825 133 3PY 0.05053 0.05903 -0.07826 -0.06088 0.16559 134 3PZ -0.06207 0.02945 0.03331 0.01421 -0.09707 135 4XX -0.00801 0.02368 -0.04353 0.00608 -0.00324 136 4YY -0.00426 -0.01191 -0.00048 -0.00069 0.00733 137 4ZZ -0.00240 0.00407 0.00699 0.00569 -0.02206 138 4XY 0.00577 -0.00621 -0.00994 -0.00274 0.02694 139 4XZ -0.01986 -0.01615 0.02285 0.00367 -0.03069 140 4YZ -0.02324 0.00580 0.00950 0.01711 -0.04016 141 19 O 1S 0.00050 0.00501 0.00676 0.00639 0.00806 142 2S 0.03366 -0.00161 -0.02275 0.00862 0.04035 143 2PX 0.05323 0.09546 0.18957 0.02519 0.09243 144 2PY -0.02593 -0.10266 -0.10308 -0.06956 -0.07020 145 2PZ 0.00903 0.10315 0.08263 0.01051 0.05276 146 3S -0.25043 -0.25292 -0.28661 -0.18750 -0.61519 147 3PX -0.04268 -0.08567 -0.22151 -0.10714 -0.24780 148 3PY 0.05035 0.05917 0.07812 0.06083 0.16536 149 3PZ 0.06204 -0.02937 0.03334 0.01412 0.09692 150 4XX 0.00803 -0.02373 -0.04354 0.00609 0.00331 151 4YY 0.00433 0.01186 -0.00044 -0.00067 -0.00720 152 4ZZ 0.00240 -0.00408 0.00698 0.00566 0.02208 153 4XY 0.00574 -0.00623 0.00988 0.00274 0.02696 154 4XZ 0.01985 0.01617 0.02284 0.00365 0.03062 155 4YZ -0.02321 0.00584 -0.00950 -0.01707 -0.04017 156 20 C 1S 0.00160 -0.01346 0.00634 -0.01661 -0.00628 157 2S -0.09414 0.02702 -0.16154 -0.11896 -0.33781 158 2PX 0.29338 0.08906 -0.01218 0.09371 0.31874 159 2PY 0.09443 -0.20684 -0.16825 -0.02578 0.38105 160 2PZ 0.10985 -0.05392 -0.22032 0.06930 -0.00973 161 3S 0.51480 -0.34673 0.49811 0.50418 1.87029 162 3PX -0.68346 -0.25198 -0.15943 -0.02737 -1.00479 163 3PY -0.32300 0.69166 0.37903 0.19742 -1.04133 164 3PZ -0.05522 -0.03131 0.45905 0.00727 0.60716 165 4XX -0.01613 0.03513 0.03095 -0.02275 -0.01321 166 4YY 0.01973 -0.03976 0.00455 -0.01106 0.05510 167 4ZZ 0.00312 -0.00452 -0.03593 0.00310 -0.02741 168 4XY -0.00428 0.00344 -0.03108 -0.02832 -0.01755 169 4XZ -0.00650 -0.00722 -0.00865 0.00056 -0.00367 170 4YZ 0.00047 0.00721 -0.00739 0.00893 0.00489 171 21 H 1S 0.02616 -0.17406 0.04813 -0.06157 -0.07878 172 2S 0.06701 -0.13566 0.01364 -0.06285 0.39577 173 22 C 1S -0.00158 0.01345 0.00636 -0.01663 0.00627 174 2S 0.09440 -0.02724 -0.16171 -0.11909 0.33746 175 2PX -0.29364 -0.08899 -0.01238 0.09422 -0.31984 176 2PY 0.09443 -0.20697 0.16811 0.02551 0.38126 177 2PZ -0.10991 0.05372 -0.22062 0.06971 0.00955 178 3S -0.51580 0.34681 0.49944 0.50474 -1.87019 179 3PX 0.68360 0.25170 -0.15930 -0.02854 1.00620 180 3PY -0.32263 0.69185 -0.37741 -0.19776 -1.04131 181 3PZ 0.05496 0.03190 0.45984 0.00644 -0.60785 182 4XX 0.01615 -0.03511 0.03092 -0.02277 0.01326 183 4YY -0.01972 0.03972 0.00462 -0.01104 -0.05513 184 4ZZ -0.00311 0.00451 -0.03591 0.00307 0.02731 185 4XY -0.00433 0.00342 0.03108 0.02835 -0.01767 186 4XZ 0.00650 0.00721 -0.00864 0.00055 0.00383 187 4YZ 0.00050 0.00723 0.00742 -0.00894 0.00461 188 23 H 1S -0.02584 0.17396 0.04828 -0.06190 0.07817 189 2S -0.06710 0.13585 0.01441 -0.06323 -0.39533 86 87 88 89 90 V V V V V Eigenvalues -- 0.75191 0.77534 0.79576 0.79876 0.81066 1 1 C 1S -0.00362 -0.00522 -0.00447 0.01242 -0.00368 2 2S -0.17595 -0.08605 0.11723 -0.14712 -0.00314 3 2PX 0.41684 -0.21930 -0.10360 -0.33615 -0.05393 4 2PY 0.22986 0.15295 -0.07236 -0.01637 -0.06661 5 2PZ -0.27818 0.08747 -0.02421 -0.12358 -0.05945 6 3S 0.19603 0.49507 0.00198 -0.06508 0.15949 7 3PX -0.69371 0.69130 0.20480 0.06911 0.08193 8 3PY -0.47353 -0.59555 -0.02909 0.41768 0.08671 9 3PZ 0.77490 -0.49156 0.10396 0.62910 0.13061 10 4XX -0.02391 -0.01239 -0.01279 -0.01376 0.00266 11 4YY -0.00046 0.00933 0.02474 -0.03463 0.00558 12 4ZZ -0.00081 0.00542 -0.00023 0.03134 -0.01205 13 4XY 0.03306 -0.02532 -0.01043 -0.02782 0.00229 14 4XZ 0.03613 0.00899 -0.00070 0.01367 -0.00640 15 4YZ -0.01605 0.00941 0.00114 0.00121 0.00266 16 2 H 1S -0.07071 0.02067 0.08778 0.06297 0.03366 17 2S 0.19747 0.22062 -0.03766 -0.13081 -0.09511 18 3 C 1S 0.02619 -0.00436 0.01010 -0.00279 0.00895 19 2S -0.18380 0.00546 0.02188 -0.10162 -0.01166 20 2PX -0.00103 -0.01322 -0.15234 0.00799 -0.07088 21 2PY -0.17686 0.09375 -0.07589 0.41280 -0.05436 22 2PZ -0.20957 0.05864 -0.01471 0.05211 0.00622 23 3S 0.63470 -0.79649 -0.00983 1.19680 0.04492 24 3PX -0.01912 0.23411 0.20818 -0.73845 0.09457 25 3PY 0.44986 -0.33674 0.09250 -0.93637 0.05432 26 3PZ 0.28889 -0.28236 -0.06619 0.46097 -0.08778 27 4XX 0.01611 -0.00733 0.01235 -0.02295 -0.00289 28 4YY 0.00612 -0.01558 -0.00047 0.05613 -0.00161 29 4ZZ -0.01698 0.00733 -0.00262 -0.02451 0.01065 30 4XY 0.00136 0.03614 0.02547 0.00665 0.01301 31 4XZ -0.03204 0.01444 -0.02373 0.01554 -0.01699 32 4YZ 0.01575 -0.05237 -0.02048 -0.01729 -0.01241 33 4 C 1S 0.02609 -0.00433 0.01010 0.00285 0.00893 34 2S -0.18298 0.00519 0.02088 0.10238 -0.01151 35 2PX 0.00021 -0.01302 -0.15225 -0.00951 -0.07056 36 2PY 0.17790 -0.09374 0.07269 0.41331 0.05489 37 2PZ -0.20849 0.05861 -0.01446 -0.05174 0.00635 38 3S 0.63044 -0.79545 0.00093 -1.19753 0.04451 39 3PX -0.02115 0.23330 0.20209 0.74026 0.09355 40 3PY -0.45135 0.33680 -0.08495 -0.93621 -0.05547 41 3PZ 0.28542 -0.28214 -0.06164 -0.46257 -0.08838 42 4XX 0.01614 -0.00727 0.01219 0.02299 -0.00284 43 4YY 0.00601 -0.01567 -0.00007 -0.05606 -0.00170 44 4ZZ -0.01691 0.00736 -0.00277 0.02454 0.01070 45 4XY -0.00138 -0.03613 -0.02549 0.00651 -0.01298 46 4XZ -0.03196 0.01436 -0.02368 -0.01571 -0.01702 47 4YZ -0.01575 0.05236 0.02060 -0.01723 0.01237 48 5 C 1S -0.00366 -0.00522 -0.00436 -0.01247 -0.00368 49 2S -0.17646 -0.08613 0.11624 0.14825 -0.00327 50 2PX 0.41578 -0.21911 -0.10588 0.33452 -0.05393 51 2PY -0.22957 -0.15291 0.07272 -0.01518 0.06670 52 2PZ -0.27870 0.08699 -0.02510 0.12313 -0.05986 53 3S 0.19806 0.49488 -0.00026 0.06577 0.16015 54 3PX -0.69034 0.69077 0.20442 -0.06679 0.08227 55 3PY 0.47424 0.59540 0.02442 0.41738 -0.08700 56 3PZ 0.77550 -0.49004 0.10829 -0.62707 0.13228 57 4XX -0.02383 -0.01246 -0.01291 0.01375 0.00267 58 4YY -0.00041 0.00935 0.02448 0.03473 0.00560 59 4ZZ -0.00097 0.00544 0.00001 -0.03132 -0.01208 60 4XY -0.03324 0.02528 0.01061 -0.02767 -0.00237 61 4XZ 0.03608 0.00903 -0.00055 -0.01370 -0.00641 62 4YZ 0.01606 -0.00938 -0.00111 0.00124 -0.00261 63 6 H 1S -0.07046 0.02065 0.08822 -0.06235 0.03358 64 2S 0.19783 0.22032 -0.03928 0.13016 -0.09529 65 7 C 1S -0.01432 0.00145 0.01023 -0.00332 0.00156 66 2S -0.07865 0.05375 0.08805 0.05517 0.13039 67 2PX -0.00202 0.01209 0.00084 -0.02153 -0.23576 68 2PY 0.08169 -0.14046 -0.03195 0.15101 0.02881 69 2PZ -0.19761 0.00079 0.01162 -0.04031 -0.00133 70 3S -0.21471 0.31011 -0.24988 0.06030 -0.33410 71 3PX -0.06345 -0.22109 -0.12769 0.26908 0.25825 72 3PY -0.03336 0.42806 -0.07498 -0.90948 -0.14161 73 3PZ 0.71029 -0.01440 -0.13331 0.16024 -0.05217 74 4XX -0.00972 -0.01239 0.01471 0.03266 -0.00056 75 4YY -0.00114 0.03904 -0.00647 0.01819 0.00521 76 4ZZ -0.02404 -0.00847 0.01146 -0.04471 0.01800 77 4XY 0.00159 0.01428 0.05799 -0.01083 0.06474 78 4XZ 0.01079 -0.03283 0.02194 -0.05815 0.03918 79 4YZ 0.06528 0.02029 0.01705 -0.00411 0.01547 80 8 H 1S -0.13397 0.00773 -0.03060 0.24542 -0.17438 81 2S -0.19803 -0.24869 0.11704 0.14657 0.40919 82 9 H 1S -0.04985 -0.00832 0.28364 -0.21443 0.26120 83 2S -0.31930 0.05983 -0.05841 0.23146 -0.26243 84 10 C 1S -0.01429 0.00143 0.01019 0.00341 0.00155 85 2S -0.07874 0.05382 0.08845 -0.05404 0.13029 86 2PX -0.00106 0.01222 0.00042 0.02186 -0.23527 87 2PY -0.08137 0.14027 0.03085 0.15111 -0.02918 88 2PZ -0.19749 0.00085 0.01138 0.04081 -0.00166 89 3S -0.21595 0.31027 -0.24854 -0.06387 -0.33376 90 3PX -0.06670 -0.22148 -0.12464 -0.27061 0.25631 91 3PY 0.03107 -0.42701 0.08200 -0.90787 0.14306 92 3PZ 0.70983 -0.01485 -0.13305 -0.16265 -0.05104 93 4XX -0.00974 -0.01237 0.01495 -0.03249 -0.00061 94 4YY -0.00110 0.03908 -0.00633 -0.01823 0.00522 95 4ZZ -0.02406 -0.00855 0.01113 0.04478 0.01801 96 4XY -0.00159 -0.01426 -0.05791 -0.01127 -0.06476 97 4XZ 0.01097 -0.03286 0.02144 0.05823 0.03921 98 4YZ -0.06530 -0.02027 -0.01703 -0.00417 -0.01551 99 11 H 1S -0.13400 0.00778 -0.02882 -0.24523 -0.17461 100 2S -0.19926 -0.24875 0.11868 -0.14583 0.40845 101 12 H 1S -0.04957 -0.00838 0.28202 0.21650 0.26132 102 2S -0.31915 0.06029 -0.05665 -0.23071 -0.26213 103 13 H 1S 0.18834 0.11659 0.15097 0.07416 0.09807 104 2S -0.12493 -0.15327 -0.24856 0.49890 -0.18097 105 14 H 1S 0.18806 0.11669 0.15160 -0.07319 0.09801 106 2S -0.12511 -0.15337 -0.24448 -0.50064 -0.18114 107 15 C 1S 0.01848 0.04862 -0.04327 -0.00015 -0.00669 108 2S 0.14049 0.18562 0.30354 0.00121 0.07902 109 2PX 0.00298 -0.23769 -0.30550 -0.00145 0.52109 110 2PY 0.00001 0.00012 0.00014 -0.03516 -0.00020 111 2PZ -0.03258 -0.29830 -0.13044 -0.00076 0.54522 112 3S -0.28966 -0.54423 -0.33304 -0.00153 -0.07948 113 3PX 0.17781 1.11565 0.89958 0.00410 -0.98119 114 3PY 0.00029 -0.00024 -0.00019 0.07330 0.00049 115 3PZ -0.18591 0.59081 0.07315 0.00108 -1.15920 116 4XX -0.00498 0.09622 -0.12698 -0.00048 0.12281 117 4YY 0.04201 0.04464 0.11345 0.00041 0.02763 118 4ZZ 0.01957 -0.04305 0.01525 0.00008 -0.14230 119 4XY -0.00007 0.00001 -0.00001 -0.00190 0.00000 120 4XZ 0.01847 0.03503 0.02836 0.00011 0.01315 121 4YZ 0.00003 0.00004 0.00004 -0.00206 0.00008 122 16 H 1S 0.10145 0.57533 -0.60151 -0.00226 0.47778 123 2S 0.15617 0.46812 1.17196 0.00505 -1.23786 124 17 H 1S 0.17111 0.08888 -0.07447 -0.00018 -0.57016 125 2S 0.10703 -0.21343 -0.17745 -0.00128 1.38423 126 18 O 1S -0.00226 0.00476 0.01092 -0.00253 0.00366 127 2S 0.03344 0.20354 -0.12880 -0.00873 -0.03440 128 2PX -0.11602 -0.16462 0.11493 -0.09407 -0.05635 129 2PY 0.05504 0.07739 0.16291 -0.01526 0.03915 130 2PZ 0.04628 0.10385 -0.05896 -0.13527 -0.09422 131 3S 0.08549 -0.47726 0.21560 -0.12989 0.07241 132 3PX 0.14007 -0.04383 -0.13125 0.04575 0.14489 133 3PY -0.01107 -0.00173 -0.14857 -0.08657 -0.04966 134 3PZ -0.08599 -0.10581 0.00529 0.07985 0.17260 135 4XX 0.02037 0.04560 0.02135 -0.00017 -0.03069 136 4YY -0.00071 0.05631 -0.09102 -0.03324 -0.02230 137 4ZZ 0.01134 0.08583 -0.03375 0.01146 0.03289 138 4XY -0.01733 -0.00909 -0.03619 -0.03046 0.03038 139 4XZ -0.02283 -0.01178 -0.05267 0.01312 -0.01907 140 4YZ -0.00354 0.03770 0.00774 0.00412 0.03290 141 19 O 1S -0.00230 0.00478 0.01091 0.00262 0.00365 142 2S 0.03310 0.20370 -0.12870 0.00799 -0.03424 143 2PX -0.11640 -0.16442 0.11441 0.09483 -0.05619 144 2PY -0.05484 -0.07751 -0.16278 -0.01636 -0.03901 145 2PZ 0.04610 0.10387 -0.06002 0.13478 -0.09405 146 3S 0.08910 -0.47868 0.21355 0.13108 0.07239 147 3PX 0.14137 -0.04443 -0.13124 -0.04680 0.14496 148 3PY 0.01022 0.00221 0.14939 -0.08554 0.04944 149 3PZ -0.08644 -0.10570 0.00592 -0.07980 0.17245 150 4XX 0.02031 0.04561 0.02139 0.00045 -0.03063 151 4YY -0.00067 0.05637 -0.09123 0.03263 -0.02222 152 4ZZ 0.01116 0.08587 -0.03362 -0.01167 0.03290 153 4XY 0.01717 0.00915 0.03650 -0.03017 -0.03039 154 4XZ -0.02296 -0.01175 -0.05251 -0.01352 -0.01913 155 4YZ 0.00373 -0.03776 -0.00786 0.00409 -0.03295 156 20 C 1S 0.00560 -0.01484 0.00125 -0.00875 -0.00521 157 2S -0.00562 0.01749 0.27379 0.08532 0.14338 158 2PX -0.28162 0.13350 -0.14421 0.02124 -0.03723 159 2PY -0.05830 -0.10235 -0.08418 -0.32575 0.01285 160 2PZ -0.11510 0.16805 0.20948 0.30850 0.05086 161 3S -0.21591 0.44655 -0.11211 -0.86560 -0.18008 162 3PX 0.33274 -0.20044 0.32492 0.36746 0.11897 163 3PY 0.05744 0.51155 0.27084 1.44404 -0.02974 164 3PZ -0.00592 -0.29522 -0.38232 -0.97942 -0.01364 165 4XX 0.00326 -0.00236 -0.01606 0.01510 0.01456 166 4YY 0.00778 0.02464 0.04133 -0.05804 0.01664 167 4ZZ -0.02577 -0.03926 -0.00122 0.00839 -0.02622 168 4XY 0.01248 -0.03740 -0.04754 0.00398 -0.00153 169 4XZ 0.03421 0.04477 -0.02655 -0.01014 -0.01018 170 4YZ 0.04433 0.01532 0.05748 -0.00376 0.01658 171 21 H 1S -0.17314 -0.27557 -0.17701 0.01031 -0.05804 172 2S 0.20409 -0.17540 -0.06399 -0.86395 0.13290 173 22 C 1S 0.00559 -0.01482 0.00119 0.00872 -0.00521 174 2S -0.00764 0.01757 0.27475 -0.08344 0.14328 175 2PX -0.28027 0.13325 -0.14430 -0.02163 -0.03735 176 2PY 0.05588 0.10289 0.08685 -0.32511 -0.01275 177 2PZ -0.11562 0.16866 0.21220 -0.30649 0.05055 178 3S -0.20446 0.44375 -0.12059 0.86554 -0.17984 179 3PX 0.32760 -0.19832 0.32876 -0.36556 0.11902 180 3PY -0.04969 -0.51437 -0.28293 1.44142 0.02966 181 3PZ -0.00095 -0.29820 -0.39157 0.97683 -0.01253 182 4XX 0.00315 -0.00241 -0.01595 -0.01529 0.01454 183 4YY 0.00824 0.02452 0.04090 0.05829 0.01664 184 4ZZ -0.02599 -0.03922 -0.00119 -0.00831 -0.02620 185 4XY -0.01241 0.03737 0.04753 0.00435 0.00156 186 4XZ 0.03422 0.04484 -0.02658 0.00996 -0.01019 187 4YZ -0.04433 -0.01525 -0.05741 -0.00411 -0.01653 188 23 H 1S -0.17342 -0.27540 -0.17686 -0.01161 -0.05785 189 2S 0.20744 -0.17746 -0.07168 0.86312 0.13312 91 92 93 94 95 V V V V V Eigenvalues -- 0.82848 0.84200 0.85444 0.86452 0.88062 1 1 C 1S 0.00195 0.00722 0.00748 0.00085 0.00299 2 2S -0.10206 0.10686 -0.08933 -0.16323 0.10251 3 2PX -0.12944 0.06510 -0.01003 -0.08895 -0.07319 4 2PY 0.17607 0.05028 -0.00840 0.09089 -0.05965 5 2PZ -0.30202 0.03940 -0.01429 -0.21694 -0.02461 6 3S 1.31960 -0.35581 0.73868 0.80085 -0.42039 7 3PX 0.67200 0.13396 0.15292 -0.31691 -0.02143 8 3PY -0.65196 -0.02275 -0.58133 -0.30981 0.33681 9 3PZ 1.45856 -0.65542 0.10451 0.98612 -0.13419 10 4XX 0.02345 -0.03789 -0.02418 0.01860 -0.00894 11 4YY -0.02316 0.00521 0.06652 -0.02643 0.01695 12 4ZZ 0.02705 0.05427 -0.03687 -0.00006 -0.00806 13 4XY 0.02867 -0.01259 -0.03637 0.01209 0.01127 14 4XZ -0.02591 0.01193 -0.00302 -0.00971 -0.01878 15 4YZ -0.00492 0.00140 0.02494 0.01337 -0.01361 16 2 H 1S -0.12868 -0.00652 0.09352 -0.03787 0.09228 17 2S 0.41241 0.07190 -0.04013 0.16077 -0.22505 18 3 C 1S -0.01251 0.00740 0.02296 0.00875 -0.01515 19 2S 0.12966 -0.05214 -0.05668 -0.18443 0.32526 20 2PX 0.04669 0.08949 -0.20737 -0.12006 0.21653 21 2PY -0.15775 0.05248 -0.41100 0.00831 0.21235 22 2PZ 0.15130 -0.08413 0.50890 0.14602 -0.32050 23 3S -0.51809 -0.45100 -1.39759 0.44392 -0.68618 24 3PX -0.14496 -0.06124 1.00455 0.15983 -0.50652 25 3PY 0.33252 -0.38337 1.91198 0.43611 -0.43522 26 3PZ -0.87768 0.24511 -1.78153 -0.54871 0.66454 27 4XX 0.01215 0.01700 0.00076 -0.01958 0.00480 28 4YY -0.01564 -0.02269 -0.07390 -0.00894 0.02080 29 4ZZ -0.00373 -0.00334 0.02506 -0.00449 0.02024 30 4XY -0.00720 -0.01079 0.02293 0.00050 -0.06036 31 4XZ 0.01643 -0.01261 -0.02856 0.00406 0.02707 32 4YZ 0.01604 -0.04146 -0.02391 -0.00118 0.04453 33 4 C 1S 0.01252 0.00741 -0.02295 -0.00877 -0.01517 34 2S -0.12996 -0.05232 0.05675 0.18436 0.32589 35 2PX -0.04682 0.08960 0.20732 0.12071 0.21641 36 2PY -0.15749 -0.05238 -0.41056 0.00798 -0.21227 37 2PZ -0.15123 -0.08452 -0.50893 -0.14689 -0.32027 38 3S 0.51812 -0.45019 1.39785 -0.44459 -0.69110 39 3PX 0.14576 -0.06184 -1.00490 -0.16167 -0.50325 40 3PY 0.33135 0.38314 1.91031 0.43725 0.43505 41 3PZ 0.87688 0.24608 1.78216 0.55112 0.66089 42 4XX -0.01218 0.01697 -0.00078 0.01959 0.00469 43 4YY 0.01564 -0.02273 0.07395 0.00887 0.02096 44 4ZZ 0.00370 -0.00329 -0.02507 0.00455 0.02013 45 4XY -0.00728 0.01085 0.02285 0.00062 0.06047 46 4XZ -0.01641 -0.01263 0.02857 -0.00402 0.02732 47 4YZ 0.01604 0.04141 -0.02380 -0.00127 -0.04462 48 5 C 1S -0.00196 0.00720 -0.00750 -0.00080 0.00280 49 2S 0.10219 0.10686 0.08917 0.16342 0.10511 50 2PX 0.12940 0.06534 0.00976 0.08915 -0.07366 51 2PY 0.17510 -0.05050 -0.00826 0.09129 0.05589 52 2PZ 0.30216 0.03900 0.01419 0.21707 -0.02476 53 3S -1.32005 -0.35578 -0.73776 -0.80278 -0.42314 54 3PX -0.67074 0.13291 -0.15244 0.31702 -0.01917 55 3PY -0.64897 0.02369 -0.58150 -0.31152 -0.32622 56 3PZ -1.45866 -0.65439 -0.10418 -0.98746 -0.13530 57 4XX -0.02340 -0.03782 0.02421 -0.01869 -0.00853 58 4YY 0.02320 0.00515 -0.06659 0.02650 0.01637 59 4ZZ -0.02709 0.05427 0.03688 0.00010 -0.00765 60 4XY 0.02862 0.01249 -0.03630 0.01205 -0.01121 61 4XZ 0.02591 0.01193 0.00299 0.00973 -0.01893 62 4YZ -0.00489 -0.00139 0.02487 0.01348 0.01340 63 6 H 1S 0.12845 -0.00667 -0.09348 0.03831 0.08954 64 2S -0.41102 0.07238 0.03978 -0.16236 -0.21499 65 7 C 1S -0.00422 -0.02742 -0.01105 0.00276 0.00151 66 2S 0.03662 0.15804 0.09060 -0.01935 -0.21447 67 2PX 0.44389 -0.14730 -0.10401 -0.52839 -0.14474 68 2PY 0.27043 0.00833 -0.08176 0.16921 -0.08314 69 2PZ -0.19341 -0.03812 0.05185 -0.28758 -0.07779 70 3S -0.28410 0.53490 -0.55518 -0.23542 0.68952 71 3PX -1.76068 0.16622 0.19947 1.46164 0.22955 72 3PY -1.12654 0.41252 0.23442 -0.90716 0.27290 73 3PZ 1.14838 0.00203 -0.22251 1.25911 0.15664 74 4XX -0.01208 -0.05671 -0.00735 -0.00074 -0.03149 75 4YY 0.02300 0.07264 -0.00058 0.01255 -0.01334 76 4ZZ -0.01970 0.00386 -0.00275 -0.01608 0.02275 77 4XY -0.00130 0.00782 0.00342 0.01744 0.00919 78 4XZ 0.03417 -0.05679 0.02086 0.05662 -0.00048 79 4YZ 0.00521 -0.03144 0.00385 0.00882 0.02785 80 8 H 1S -0.04816 -0.26683 -0.07578 -0.13776 -0.10322 81 2S -0.75517 -0.00957 0.30070 0.95997 0.01094 82 9 H 1S -0.04171 -0.35047 0.07806 0.18888 0.05170 83 2S 0.37815 0.12451 -0.04966 -1.11181 -0.41115 84 10 C 1S 0.00424 -0.02740 0.01107 -0.00281 0.00149 85 2S -0.03669 0.15805 -0.09051 0.01924 -0.21374 86 2PX -0.44447 -0.14853 0.10410 0.52762 -0.14614 87 2PY 0.27028 -0.00855 -0.08176 0.16914 0.08278 88 2PZ 0.19342 -0.03875 -0.05173 0.28758 -0.07693 89 3S 0.28376 0.53437 0.55421 0.23783 0.68592 90 3PX 1.76186 0.16995 -0.19967 -1.46012 0.23256 91 3PY -1.12574 -0.41189 0.23480 -0.90744 -0.27287 92 3PZ -1.14816 0.00404 0.22232 -1.26007 0.15426 93 4XX 0.01209 -0.05665 0.00743 0.00059 -0.03147 94 4YY -0.02301 0.07261 0.00054 -0.01250 -0.01322 95 4ZZ 0.01972 0.00385 0.00271 0.01616 0.02263 96 4XY -0.00128 -0.00784 0.00341 0.01743 -0.00931 97 4XZ -0.03408 -0.05673 -0.02083 -0.05668 -0.00029 98 4YZ 0.00509 0.03145 0.00384 0.00878 -0.02762 99 11 H 1S 0.04812 -0.26701 0.07599 0.13696 -0.10385 100 2S 0.75566 -0.00775 -0.30052 -0.95961 0.01479 101 12 H 1S 0.04202 -0.35006 -0.07779 -0.18918 0.05225 102 2S -0.37890 0.12204 0.04983 1.11106 -0.41118 103 13 H 1S -0.02201 0.18702 0.33079 0.12607 -0.30997 104 2S -0.21018 0.14485 -1.68799 -0.54751 1.03033 105 14 H 1S 0.02202 0.18701 -0.33074 -0.12644 -0.31025 106 2S 0.20914 0.14519 1.68746 0.54991 1.02942 107 15 C 1S 0.00003 -0.03053 0.00001 -0.00002 0.01444 108 2S 0.00004 -0.59668 0.00035 -0.00075 -0.09404 109 2PX 0.00046 -0.17588 -0.00006 -0.00013 0.01052 110 2PY -0.01730 0.00000 0.01738 0.05015 -0.00004 111 2PZ 0.00030 -0.18807 0.00003 -0.00029 -0.08000 112 3S 0.00002 1.37848 -0.00081 0.00179 0.35982 113 3PX -0.00072 0.66863 0.00017 0.00064 0.14495 114 3PY 0.02805 -0.00003 -0.07680 -0.08517 0.00034 115 3PZ -0.00093 0.38165 0.00010 0.00044 -0.06879 116 4XX 0.00010 0.03379 0.00001 0.00002 0.00603 117 4YY 0.00006 -0.03079 0.00003 -0.00004 0.02716 118 4ZZ -0.00010 -0.08749 0.00002 -0.00006 -0.00004 119 4XY -0.00196 -0.00001 0.00516 0.02281 -0.00005 120 4XZ 0.00004 -0.00031 0.00000 0.00001 0.04129 121 4YZ -0.01320 0.00004 0.00650 -0.01569 -0.00005 122 16 H 1S 0.00054 0.03476 0.00005 0.00009 0.07702 123 2S -0.00105 -0.04127 0.00032 -0.00015 -0.07071 124 17 H 1S -0.00016 -0.26655 -0.00002 -0.00001 0.15197 125 2S 0.00097 -0.39444 0.00009 -0.00075 -0.15731 126 18 O 1S -0.00235 0.00789 0.00257 -0.00554 0.01244 127 2S 0.06286 -0.25670 0.07335 -0.04155 0.02694 128 2PX 0.06065 0.11495 0.02348 -0.03446 0.04222 129 2PY -0.04005 0.16479 -0.01482 -0.06019 0.12113 130 2PZ 0.06624 -0.17185 0.01515 -0.05728 0.02544 131 3S -0.00345 0.07211 -0.34709 0.21193 -0.26311 132 3PX 0.04199 -0.21838 -0.09144 0.12886 -0.10897 133 3PY 0.00211 -0.33388 -0.07948 0.14723 -0.35033 134 3PZ 0.01079 0.08107 -0.06611 0.11006 -0.06750 135 4XX 0.02113 -0.09698 0.02561 0.00540 0.02672 136 4YY 0.00189 -0.08514 0.00194 -0.01526 -0.02999 137 4ZZ 0.02928 -0.06048 0.03120 -0.02683 0.02924 138 4XY -0.00179 0.04619 -0.02086 0.02523 -0.00420 139 4XZ -0.01736 0.02519 -0.00442 0.02158 -0.01475 140 4YZ 0.00598 -0.01660 0.00430 -0.00002 0.01250 141 19 O 1S 0.00237 0.00788 -0.00257 0.00555 0.01244 142 2S -0.06272 -0.25684 -0.07306 0.04096 0.02674 143 2PX -0.06076 0.11482 -0.02358 0.03466 0.04253 144 2PY -0.04030 -0.16453 -0.01470 -0.06066 -0.12132 145 2PZ -0.06619 -0.17203 -0.01501 0.05690 0.02571 146 3S 0.00300 0.07280 0.34662 -0.21155 -0.26327 147 3PX -0.04186 -0.21800 0.09149 -0.12925 -0.10937 148 3PY 0.00246 0.33338 -0.07969 0.14806 0.35066 149 3PZ -0.01077 0.08149 0.06604 -0.10987 -0.06785 150 4XX -0.02114 -0.09697 -0.02551 -0.00562 0.02672 151 4YY -0.00190 -0.08522 -0.00187 0.01509 -0.03004 152 4ZZ -0.02913 -0.06052 -0.03109 0.02664 0.02909 153 4XY -0.00183 -0.04628 -0.02081 0.02513 0.00425 154 4XZ 0.01731 0.02518 0.00439 -0.02151 -0.01469 155 4YZ 0.00592 0.01657 0.00428 0.00003 -0.01253 156 20 C 1S -0.00556 0.01309 0.00606 -0.01814 -0.01110 157 2S 0.01076 -0.08987 -0.07036 0.16387 0.50798 158 2PX -0.16028 -0.04935 -0.02500 0.00028 0.05707 159 2PY -0.21297 -0.00312 -0.25660 0.16941 0.25803 160 2PZ -0.22365 0.06598 0.29141 -0.28248 -0.26190 161 3S -0.49676 0.22577 -0.51285 0.15120 -1.11288 162 3PX 0.46966 0.01231 0.26941 -0.03914 -0.20802 163 3PY 0.67209 0.03904 1.14475 -0.74977 -0.63920 164 3PZ 0.70254 -0.11071 -1.05106 0.96463 0.66016 165 4XX -0.00819 0.04416 -0.01360 0.03296 0.03614 166 4YY -0.03560 -0.02128 -0.04279 0.02817 0.02236 167 4ZZ 0.02527 0.01330 0.01390 -0.03294 0.01204 168 4XY -0.00258 -0.00433 0.00555 -0.00747 -0.06108 169 4XZ -0.00359 -0.06524 -0.00792 0.00114 0.00476 170 4YZ -0.01169 -0.03948 -0.01749 0.02243 0.06386 171 21 H 1S 0.08085 0.10647 0.17384 -0.29641 -0.25841 172 2S 0.10125 -0.29815 -1.03346 1.01052 1.13513 173 22 C 1S 0.00554 0.01307 -0.00609 0.01817 -0.01108 174 2S -0.01051 -0.08936 0.07028 -0.16398 0.50843 175 2PX 0.16001 -0.04941 0.02534 -0.00053 0.05738 176 2PY -0.21307 0.00266 -0.25639 0.16927 -0.25816 177 2PZ 0.22319 0.06513 -0.29131 0.28258 -0.26150 178 3S 0.49683 0.22597 0.51325 -0.15080 -1.11431 179 3PX -0.46912 0.01205 -0.26989 0.03954 -0.20889 180 3PY 0.67229 -0.03682 1.14383 -0.74917 0.63812 181 3PZ -0.70128 -0.10782 1.05155 -0.96510 0.65887 182 4XX 0.00821 0.04426 0.01354 -0.03288 0.03612 183 4YY 0.03566 -0.02125 0.04280 -0.02820 0.02244 184 4ZZ -0.02533 0.01332 -0.01393 0.03298 0.01199 185 4XY -0.00244 0.00440 0.00561 -0.00752 0.06113 186 4XZ 0.00366 -0.06526 0.00800 -0.00133 0.00481 187 4YZ -0.01166 0.03940 -0.01746 0.02247 -0.06380 188 23 H 1S -0.08111 0.10600 -0.17404 0.29675 -0.25820 189 2S -0.10047 -0.29553 1.03351 -1.01106 1.13443 96 97 98 99 100 V V V V V Eigenvalues -- 0.88447 0.88520 0.88709 0.89806 0.91380 1 1 C 1S 0.00159 0.02134 0.02364 0.01639 0.00616 2 2S -0.16562 -0.37738 -0.21068 -0.23077 -0.11134 3 2PX 0.05166 0.12934 -0.11725 0.05383 -0.01974 4 2PY -0.19375 -0.62176 -0.14235 -0.23625 -0.26372 5 2PZ -0.03997 -0.12168 0.21370 0.06338 -0.02673 6 3S -0.05428 -0.01177 1.22582 0.36576 0.31460 7 3PX -0.15450 -0.88733 0.94796 0.22875 -0.03623 8 3PY 0.66537 1.87685 0.13719 0.79336 0.44689 9 3PZ 0.03283 0.94218 -1.13393 -0.40879 0.33530 10 4XX -0.01892 -0.06487 -0.01693 -0.05981 -0.03341 11 4YY 0.00737 0.07717 0.04753 0.01934 0.04419 12 4ZZ -0.02766 -0.06112 -0.02156 0.01064 -0.02953 13 4XY 0.00717 0.03123 -0.04840 -0.01331 0.00567 14 4XZ 0.02224 0.02860 -0.00815 0.03226 0.00739 15 4YZ -0.03137 -0.05494 0.02214 0.00039 -0.01763 16 2 H 1S 0.12092 0.40240 0.18823 0.23022 0.27820 17 2S -0.53976 -1.61689 -0.50230 -0.77277 -0.58681 18 3 C 1S -0.01242 0.00089 0.00709 -0.00842 -0.00499 19 2S -0.09904 -0.10608 -0.11907 0.22282 -0.10222 20 2PX 0.21423 0.19130 -0.33510 0.09016 -0.06208 21 2PY 0.10933 -0.10759 0.16504 0.19100 -0.06341 22 2PZ -0.25089 -0.20830 0.27947 -0.25527 -0.00511 23 3S 0.08281 1.06808 0.04675 -0.90040 0.46002 24 3PX -0.54705 -1.31481 1.38466 -0.31411 -0.05055 25 3PY -0.29719 0.61629 -1.08171 -0.73469 0.14637 26 3PZ 0.60239 1.24700 -1.13844 0.67500 0.09023 27 4XX -0.00133 0.02070 -0.02329 0.04779 0.01919 28 4YY -0.02526 -0.02208 0.01030 -0.00917 -0.01485 29 4ZZ 0.02199 0.02133 -0.01916 -0.00773 -0.02187 30 4XY -0.03472 0.00728 0.03041 -0.00222 0.02179 31 4XZ 0.02872 -0.03771 0.00087 0.00089 -0.00508 32 4YZ 0.03843 -0.00296 -0.02896 -0.00356 0.01491 33 4 C 1S -0.01240 -0.00141 -0.00698 -0.00840 -0.00499 34 2S -0.10356 0.09865 0.11937 0.22257 -0.10184 35 2PX 0.22547 -0.18183 0.33325 0.08945 -0.06199 36 2PY -0.10293 -0.11144 0.16625 -0.19122 0.06311 37 2PZ -0.26261 0.19776 -0.27725 -0.25472 -0.00521 38 3S 0.13609 -1.05769 -0.04658 -0.90130 0.45948 39 3PX -0.61966 1.28939 -1.37975 -0.31018 -0.05068 40 3PY 0.26055 0.62749 -1.08497 0.73670 -0.14466 41 3PZ 0.67030 -1.22063 1.13319 0.67231 0.09031 42 4XX -0.00023 -0.02087 0.02331 0.04772 0.01921 43 4YY -0.02628 0.02070 -0.01011 -0.00913 -0.01480 44 4ZZ 0.02311 -0.02034 0.01892 -0.00779 -0.02187 45 4XY 0.03452 0.00857 0.03008 0.00223 -0.02178 46 4XZ 0.02688 0.03897 -0.00109 0.00093 -0.00506 47 4YZ -0.03845 -0.00454 -0.02866 0.00359 -0.01491 48 5 C 1S 0.00250 -0.02130 -0.02363 0.01638 0.00617 49 2S -0.18275 0.36875 0.21129 -0.23039 -0.11129 50 2PX 0.05848 -0.12630 0.11746 0.05365 -0.02025 51 2PY 0.22317 -0.61262 -0.14361 0.23536 0.26391 52 2PZ -0.04714 0.11914 -0.21342 0.06414 -0.02651 53 3S -0.06291 0.01067 -1.22467 0.36653 0.31495 54 3PX -0.20350 0.87827 -0.94690 0.23092 -0.03490 55 3PY -0.75650 1.84727 0.14048 -0.79022 -0.44760 56 3PZ 0.08498 -0.93676 1.13389 -0.41319 0.33415 57 4XX -0.02190 0.06397 0.01714 -0.05976 -0.03337 58 4YY 0.01076 -0.07670 -0.04773 0.01925 0.04419 59 4ZZ -0.03050 0.05964 0.02179 0.01074 -0.02952 60 4XY -0.00906 0.03094 -0.04830 0.01338 -0.00578 61 4XZ 0.02363 -0.02740 0.00805 0.03227 0.00730 62 4YZ 0.03420 -0.05350 0.02184 -0.00049 0.01769 63 6 H 1S 0.13935 -0.39684 -0.18940 0.22978 0.27830 64 2S -0.61547 1.59166 0.50608 -0.77068 -0.58711 65 7 C 1S -0.00451 0.00092 0.00613 -0.00794 0.01274 66 2S -0.25062 -0.11579 -0.07298 0.11568 0.04837 67 2PX -0.16223 0.01253 0.31339 0.45767 0.26079 68 2PY -0.05646 0.04115 -0.17649 -0.02602 -0.05497 69 2PZ -0.20514 -0.24552 0.06671 0.10659 -0.08719 70 3S 0.64793 0.53641 0.30274 0.28245 -0.28258 71 3PX 0.12186 -0.05076 -0.62499 -0.85935 -0.44241 72 3PY 0.11281 -0.60841 0.91007 0.15998 -0.14815 73 3PZ 0.21507 0.90106 -0.51237 -0.34906 0.06814 74 4XX -0.02754 -0.01945 0.02332 0.00409 0.02415 75 4YY -0.04031 -0.00771 -0.01667 0.03686 -0.02468 76 4ZZ 0.01905 0.02143 -0.00681 -0.01714 0.01578 77 4XY 0.06993 -0.00967 -0.01430 -0.01023 -0.01552 78 4XZ 0.01381 -0.00959 -0.03618 -0.07601 -0.01098 79 4YZ 0.05760 0.05018 -0.00012 0.00335 0.02979 80 8 H 1S -0.21646 -0.05174 0.24366 0.08292 0.20443 81 2S 0.08958 -0.20868 -0.71080 -0.71797 -0.26999 82 9 H 1S 0.31691 0.02394 -0.13564 -0.28625 0.11465 83 2S -0.62386 -0.38494 0.35858 0.78127 0.15459 84 10 C 1S -0.00448 -0.00112 -0.00612 -0.00793 0.01274 85 2S -0.25568 0.10438 0.07495 0.11573 0.04854 86 2PX -0.16433 -0.02058 -0.31122 0.45777 0.26018 87 2PY 0.05337 0.04339 -0.17718 0.02644 0.05505 88 2PZ -0.21762 0.23543 -0.06526 0.10732 -0.08724 89 3S 0.67220 -0.50799 -0.30823 0.28214 -0.28245 90 3PX 0.12622 0.05690 0.62222 -0.85835 -0.44129 91 3PY -0.07723 -0.61136 0.91125 -0.16264 0.14752 92 3PZ 0.26195 -0.88980 0.51090 -0.35246 0.06822 93 4XX -0.02861 0.01820 -0.02305 0.00425 0.02405 94 4YY -0.04050 0.00570 0.01695 0.03685 -0.02464 95 4ZZ 0.02008 -0.02047 0.00659 -0.01729 0.01587 96 4XY -0.06949 -0.01312 -0.01379 0.01029 0.01550 97 4XZ 0.01362 0.01040 0.03601 -0.07607 -0.01086 98 4YZ -0.06005 0.04740 0.00034 -0.00323 -0.02982 99 11 H 1S -0.22048 0.04137 -0.24179 0.08362 0.20382 100 2S 0.08582 0.21367 0.70917 -0.71806 -0.26874 101 12 H 1S 0.31918 -0.00792 0.13297 -0.28651 0.11497 102 2S -0.64614 0.35459 -0.35254 0.78214 0.15339 103 13 H 1S -0.16879 -0.02444 0.15879 0.01050 0.02077 104 2S 0.70811 0.48759 -0.73828 0.79105 -0.07392 105 14 H 1S -0.17075 0.01775 -0.15697 0.01085 0.02058 106 2S 0.73604 -0.45942 0.73231 0.78912 -0.07295 107 15 C 1S -0.00137 -0.00005 -0.00003 -0.01680 0.00572 108 2S 0.11465 0.00279 0.00004 0.34563 -0.95908 109 2PX -0.15836 -0.00384 0.00053 0.02432 0.45053 110 2PY -0.00056 0.01372 -0.05811 -0.00003 0.00002 111 2PZ -0.09596 -0.00233 0.00069 0.31345 -0.24956 112 3S -0.37784 -0.00942 -0.00012 -0.90487 2.60466 113 3PX 0.29769 0.00708 -0.00164 -0.21026 -0.67179 114 3PY 0.00049 0.00301 0.18102 -0.00004 0.00020 115 3PZ 0.50318 0.01270 -0.00197 -0.63957 0.15427 116 4XX 0.00018 0.00000 -0.00002 0.01000 -0.01694 117 4YY -0.02875 -0.00077 0.00007 0.05328 -0.06139 118 4ZZ 0.02662 0.00065 -0.00012 -0.06104 0.01438 119 4XY 0.00000 -0.00193 -0.01272 0.00001 -0.00002 120 4XZ -0.04079 -0.00110 0.00006 -0.00318 0.00558 121 4YZ 0.00038 -0.01884 -0.01642 0.00004 -0.00004 122 16 H 1S -0.05150 -0.00123 -0.00018 -0.12145 0.34715 123 2S 0.41030 0.01002 -0.00123 0.03973 -1.26463 124 17 H 1S -0.00460 -0.00030 -0.00044 -0.39987 0.39484 125 2S -0.32273 -0.00800 0.00208 1.09946 -0.93444 126 18 O 1S -0.00682 -0.00113 -0.00074 -0.00210 -0.00071 127 2S 0.00036 0.05284 -0.03013 0.01598 -0.15000 128 2PX -0.03414 -0.01119 -0.04315 -0.03432 -0.00861 129 2PY -0.08482 -0.05282 -0.00117 -0.07919 0.21788 130 2PZ -0.00080 -0.01240 -0.07994 0.00887 0.02314 131 3S 0.09256 -0.03632 0.20317 0.09962 0.12769 132 3PX -0.00597 0.02929 0.07845 0.10961 0.15083 133 3PY 0.22966 0.09576 0.01162 0.19106 -0.31824 134 3PZ 0.02340 0.02456 0.18138 0.02389 -0.09422 135 4XX -0.01666 0.00927 -0.00999 0.01993 -0.04634 136 4YY 0.04383 0.01130 0.00328 -0.01379 -0.03796 137 4ZZ -0.02423 0.02869 -0.01233 0.02545 -0.07807 138 4XY 0.00009 0.00689 0.01241 -0.01134 0.02722 139 4XZ 0.01952 -0.00877 0.00557 -0.01341 0.01234 140 4YZ -0.01475 0.00466 -0.00053 0.02859 -0.02706 141 19 O 1S -0.00687 0.00074 0.00074 -0.00209 -0.00073 142 2S 0.00307 -0.05302 0.03017 0.01567 -0.14989 143 2PX -0.03447 0.00922 0.04327 -0.03449 -0.00857 144 2PY 0.08730 -0.04835 -0.00104 0.07899 -0.21774 145 2PZ -0.00092 0.01205 0.07998 0.00863 0.02313 146 3S 0.08950 0.04205 -0.20280 0.10009 0.12774 147 3PX -0.00483 -0.02897 -0.07802 0.10959 0.15116 148 3PY -0.23407 0.08314 0.01155 -0.19080 0.31803 149 3PZ 0.02333 -0.02292 -0.18141 0.02418 -0.09428 150 4XX -0.01612 -0.01025 0.01008 0.01984 -0.04627 151 4YY 0.04426 -0.00903 -0.00345 -0.01378 -0.03802 152 4ZZ -0.02275 -0.03004 0.01246 0.02528 -0.07800 153 4XY -0.00038 0.00684 0.01241 0.01134 -0.02722 154 4XZ 0.01907 0.00982 -0.00567 -0.01334 0.01232 155 4YZ 0.01456 0.00547 -0.00063 -0.02861 0.02708 156 20 C 1S 0.00231 -0.00493 -0.00752 0.00498 0.00013 157 2S -0.38429 -0.09379 0.25056 -0.04379 -0.02187 158 2PX 0.08018 -0.02988 -0.00838 -0.06982 -0.09940 159 2PY -0.17504 -0.07148 0.09125 -0.09703 -0.06933 160 2PZ 0.28358 -0.01457 -0.37605 -0.00101 0.07444 161 3S 0.94093 0.43191 -0.66271 0.07957 0.08835 162 3PX -0.03196 0.06348 0.00078 0.17637 0.23663 163 3PY 0.45962 -0.16853 -0.25547 0.22531 0.08162 164 3PZ -0.50653 0.10723 1.04900 -0.11538 -0.15238 165 4XX -0.02964 -0.00547 0.03134 -0.00717 -0.01457 166 4YY -0.01566 -0.00257 0.01788 0.01739 0.00752 167 4ZZ -0.01395 0.00063 -0.01029 -0.02246 0.00085 168 4XY 0.04670 0.00738 -0.00210 0.00813 0.01545 169 4XZ -0.02029 -0.00558 0.01027 0.02420 -0.03472 170 4YZ -0.06447 0.00311 0.02121 0.02711 0.00871 171 21 H 1S 0.24790 0.01605 -0.27913 -0.07509 -0.00274 172 2S -0.92013 0.01594 0.96112 -0.06930 -0.14644 173 22 C 1S 0.00209 0.00509 0.00755 0.00499 0.00011 174 2S -0.38991 0.07229 -0.24945 -0.04362 -0.02160 175 2PX 0.07863 0.03356 0.00745 -0.06972 -0.09952 176 2PY 0.17847 -0.06145 0.09063 0.09654 0.06944 177 2PZ 0.28492 0.02997 0.37462 -0.00120 0.07443 178 3S 0.96545 -0.37928 0.65946 0.07884 0.08820 179 3PX -0.02859 -0.06401 0.00060 0.17625 0.23654 180 3PY -0.45149 -0.19406 -0.25376 -0.22466 -0.08172 181 3PZ -0.50707 -0.13581 -1.04722 -0.11535 -0.15134 182 4XX -0.03001 0.00377 -0.03124 -0.00712 -0.01453 183 4YY -0.01593 0.00169 -0.01782 0.01748 0.00753 184 4ZZ -0.01383 -0.00134 0.01030 -0.02257 0.00086 185 4XY -0.04701 0.00481 -0.00204 -0.00814 -0.01543 186 4XZ -0.02065 0.00449 -0.01014 0.02428 -0.03480 187 4YZ 0.06435 0.00664 0.02091 -0.02713 -0.00867 188 23 H 1S 0.24985 -0.00233 0.27805 -0.07560 -0.00254 189 2S -0.92367 -0.06730 -0.95793 -0.06851 -0.14620 101 102 103 104 105 V V V V V Eigenvalues -- 0.93717 0.94028 0.95122 1.00797 1.01440 1 1 C 1S -0.00661 -0.00249 -0.01119 -0.00773 0.00071 2 2S -0.19169 -0.44868 0.08947 -0.43119 -0.03816 3 2PX 0.19661 -0.04277 0.30453 0.04100 0.10270 4 2PY -0.04399 -0.38630 0.15214 -0.08625 -0.05187 5 2PZ -0.10035 0.01493 -0.18347 0.09736 -0.04418 6 3S 0.45136 1.18039 -1.33020 2.11177 -0.29565 7 3PX -0.90128 0.28597 -1.62803 0.82840 -0.60268 8 3PY 0.21413 0.81440 -0.13602 0.22307 -0.44591 9 3PZ 0.83497 -0.55202 1.55363 -0.49812 0.59709 10 4XX -0.03649 -0.04923 0.00149 0.04637 -0.04204 11 4YY -0.04182 0.00237 -0.02673 -0.08323 0.09385 12 4ZZ 0.04562 -0.02314 0.00242 0.00315 -0.06590 13 4XY -0.00985 -0.02773 -0.01683 0.05924 0.03019 14 4XZ 0.02718 0.01984 0.07267 -0.00961 -0.02947 15 4YZ -0.01717 0.00147 -0.01101 0.04274 -0.04309 16 2 H 1S -0.02870 0.19366 -0.14242 -0.13034 0.39321 17 2S -0.14878 -0.96807 0.38191 -0.15578 -0.14091 18 3 C 1S 0.00093 0.00626 0.00337 -0.01329 -0.01535 19 2S -0.33703 -0.25443 -0.25464 -0.46695 -0.49565 20 2PX -0.00611 -0.10594 0.04309 -0.12722 0.10283 21 2PY -0.06962 -0.08013 -0.27276 0.27536 -0.19467 22 2PZ 0.04240 0.18657 -0.06742 0.14916 0.07573 23 3S 1.22593 0.00710 0.85414 1.85470 1.67585 24 3PX -0.12575 0.23257 -0.91492 1.13449 -0.08680 25 3PY 0.46889 -0.26643 2.07266 -2.34122 0.98708 26 3PZ 0.05949 -0.30608 0.84502 -1.23820 -0.24927 27 4XX -0.00625 -0.01926 0.00076 -0.02101 -0.01977 28 4YY -0.01678 -0.04800 -0.03749 0.02610 -0.02334 29 4ZZ -0.02339 0.03334 0.01381 -0.06156 -0.02423 30 4XY -0.01120 0.02318 -0.01306 -0.00556 0.00854 31 4XZ -0.00250 -0.03604 -0.03195 0.06792 0.02816 32 4YZ 0.00725 -0.08456 0.01232 0.03115 0.05321 33 4 C 1S -0.00092 0.00627 -0.00336 0.01324 -0.01534 34 2S 0.33629 -0.25559 0.25433 0.46526 -0.49539 35 2PX 0.00586 -0.10586 -0.04296 0.12728 0.10288 36 2PY -0.06938 0.08055 -0.27286 0.27588 0.19492 37 2PZ -0.04185 0.18667 0.06740 -0.14921 0.07559 38 3S -1.22582 0.01075 -0.85508 -1.84821 1.67514 39 3PX 0.12624 0.23105 0.91437 -1.13482 -0.08793 40 3PY 0.46953 0.26260 2.07430 -2.34481 -0.98860 41 3PZ -0.06040 -0.30440 -0.84429 1.23806 -0.24884 42 4XX 0.00620 -0.01927 -0.00077 0.02107 -0.01979 43 4YY 0.01663 -0.04820 0.03740 -0.02630 -0.02331 44 4ZZ 0.02348 0.03341 -0.01376 0.06149 -0.02419 45 4XY -0.01129 -0.02309 -0.01314 -0.00539 -0.00856 46 4XZ 0.00240 -0.03616 0.03189 -0.06787 0.02813 47 4YZ 0.00747 0.08449 0.01248 0.03095 -0.05321 48 5 C 1S 0.00659 -0.00252 0.01119 0.00774 0.00068 49 2S 0.19068 -0.44869 -0.08980 0.43247 -0.03833 50 2PX -0.19683 -0.04194 -0.30456 -0.04050 0.10245 51 2PY -0.04337 0.38601 0.15194 -0.08639 0.05217 52 2PZ 0.10029 0.01492 0.18364 -0.09772 -0.04459 53 3S -0.44820 1.17828 1.33141 -2.11764 -0.29542 54 3PX 0.90204 0.28148 1.62851 -0.83054 -0.60304 55 3PY 0.21374 -0.81381 -0.13430 0.22257 0.44464 56 3PZ -0.83600 -0.54993 -1.55511 0.50079 0.59977 57 4XX 0.03638 -0.04940 -0.00155 -0.04648 -0.04194 58 4YY 0.04186 0.00229 0.02675 0.08337 0.09375 59 4ZZ -0.04569 -0.02300 -0.00243 -0.00305 -0.06594 60 4XY -0.00979 0.02783 -0.01677 0.05916 -0.03023 61 4XZ -0.02711 0.02003 -0.07266 0.00974 -0.02950 62 4YZ -0.01716 -0.00134 -0.01104 0.04286 0.04322 63 6 H 1S 0.02908 0.19346 0.14251 0.13043 0.39302 64 2S 0.14699 -0.96766 -0.38218 0.15674 -0.14124 65 7 C 1S -0.02679 -0.02130 0.01202 -0.00230 0.00033 66 2S 0.57964 -0.17213 -0.32941 -0.23195 0.47069 67 2PX 0.06459 -0.12022 0.18178 0.07903 -0.05686 68 2PY 0.27467 -0.03087 0.00193 -0.01408 0.05720 69 2PZ 0.22346 -0.13525 -0.13692 -0.09038 0.24301 70 3S -1.41959 0.73928 0.29136 0.85231 -1.37598 71 3PX -0.13366 0.30633 -0.09366 -0.66710 0.11497 72 3PY -1.15216 0.16572 -0.81298 -0.22219 -0.14800 73 3PZ 0.07715 0.05167 0.71906 0.15352 -0.08783 74 4XX -0.00375 -0.03293 0.06407 -0.02511 -0.07377 75 4YY 0.04819 0.00037 -0.01237 -0.00876 0.07115 76 4ZZ 0.00403 -0.01705 -0.09210 0.00709 0.07065 77 4XY -0.00632 0.05408 -0.03006 0.02338 -0.03571 78 4XZ -0.06431 0.00493 -0.02241 0.07105 -0.00553 79 4YZ -0.01593 -0.01513 0.00662 0.00043 0.03397 80 8 H 1S -0.22184 -0.23268 0.43716 -0.12748 -0.24010 81 2S 0.50232 0.26349 -0.59420 -0.24106 0.59909 82 9 H 1S -0.50842 -0.05270 0.05857 0.23811 -0.19779 83 2S 1.05425 -0.35947 -0.10096 -0.24341 0.44686 84 10 C 1S 0.02675 -0.02135 -0.01206 0.00231 0.00031 85 2S -0.57999 -0.17074 0.32968 0.23090 0.47011 86 2PX -0.06467 -0.12021 -0.18189 -0.07864 -0.05700 87 2PY 0.27491 0.03031 0.00175 -0.01375 -0.05731 88 2PZ -0.22354 -0.13467 0.13703 0.09001 0.24256 89 3S 1.42127 0.73524 -0.29068 -0.85023 -1.37462 90 3PX 0.13419 0.30780 0.09418 0.66621 0.11382 91 3PY -1.15267 -0.16301 -0.81315 -0.22256 0.14938 92 3PZ -0.07762 0.05180 -0.71976 -0.15275 -0.08599 93 4XX 0.00360 -0.03280 -0.06421 0.02523 -0.07386 94 4YY -0.04815 0.00045 0.01248 0.00862 0.07118 95 4ZZ -0.00403 -0.01713 0.09215 -0.00721 0.07060 96 4XY -0.00644 -0.05402 -0.03014 0.02357 0.03566 97 4XZ 0.06434 0.00459 0.02226 -0.07109 -0.00543 98 4YZ -0.01592 0.01518 0.00657 0.00035 -0.03400 99 11 H 1S 0.22131 -0.23259 -0.43777 0.12844 -0.24042 100 2S -0.50210 0.26488 0.59452 0.23819 0.59851 101 12 H 1S 0.50821 -0.05423 -0.05916 -0.23779 -0.19720 102 2S -1.05484 -0.35683 0.10132 0.24294 0.44568 103 13 H 1S 0.03605 0.32951 0.13447 -0.22548 -0.25413 104 2S -0.32657 -0.57676 -0.29835 -0.22954 -0.46519 105 14 H 1S -0.03517 0.32989 -0.13408 0.22523 -0.25395 106 2S 0.32474 -0.57805 0.29783 0.22900 -0.46480 107 15 C 1S 0.00000 0.00221 0.00001 0.00000 0.03071 108 2S 0.00025 -0.06417 0.00067 0.00037 0.54796 109 2PX -0.00033 -0.13766 -0.00031 -0.00027 -0.00740 110 2PY -0.01819 0.00005 -0.11485 -0.01185 0.00034 111 2PZ 0.00010 0.00195 0.00019 0.00018 -0.00333 112 3S -0.00097 -0.06931 -0.00196 -0.00090 -1.12060 113 3PX 0.00012 -0.08482 0.00005 0.00077 -0.03014 114 3PY 0.12164 -0.00047 0.44942 -0.05070 -0.00104 115 3PZ 0.00035 0.31929 -0.00003 -0.00030 -0.07543 116 4XX -0.00001 -0.01126 -0.00001 0.00011 -0.00422 117 4YY -0.00005 -0.05705 0.00002 0.00007 0.05968 118 4ZZ 0.00007 0.04842 0.00004 -0.00010 0.04958 119 4XY 0.04028 -0.00002 -0.04886 0.01242 -0.00002 120 4XZ -0.00003 -0.02229 -0.00005 -0.00011 0.00586 121 4YZ 0.02862 -0.00005 -0.01800 0.01847 -0.00015 122 16 H 1S -0.00029 -0.15611 -0.00032 -0.00001 0.00084 123 2S 0.00059 0.13947 0.00081 0.00052 0.32783 124 17 H 1S -0.00006 0.09049 -0.00017 -0.00060 0.13749 125 2S -0.00004 -0.37425 0.00064 0.00126 0.11257 126 18 O 1S 0.00953 -0.00332 0.00860 0.00800 -0.00259 127 2S 0.01623 0.02260 -0.14151 0.09441 0.01590 128 2PX 0.13669 -0.00542 -0.10111 -0.01823 -0.06775 129 2PY 0.01904 -0.14681 0.11227 0.05917 0.12783 130 2PZ 0.04507 0.05078 -0.21544 -0.06346 -0.01946 131 3S -0.33820 -0.02716 0.05020 -0.15596 0.13036 132 3PX -0.38643 -0.03374 -0.11446 0.00548 0.11041 133 3PY -0.05682 0.16094 -0.18434 -0.08475 -0.12167 134 3PZ 0.00646 -0.08092 0.32914 0.00392 0.04924 135 4XX 0.01964 0.00603 -0.07371 0.04046 0.00245 136 4YY 0.03572 0.02167 -0.00347 0.06417 -0.00329 137 4ZZ -0.03842 0.00240 -0.02750 -0.00584 0.00224 138 4XY 0.01734 -0.00601 0.00545 0.01226 -0.04025 139 4XZ 0.00836 0.02933 0.01718 -0.04138 -0.00384 140 4YZ -0.00035 -0.02005 -0.00113 -0.02109 0.01879 141 19 O 1S -0.00955 -0.00330 -0.00862 -0.00801 -0.00260 142 2S -0.01619 0.02240 0.14158 -0.09477 0.01472 143 2PX -0.13683 -0.00527 0.10070 0.01809 -0.06690 144 2PY 0.01953 0.14671 0.11252 0.05897 -0.12882 145 2PZ -0.04489 0.05082 0.21542 0.06399 -0.01943 146 3S 0.33832 -0.02749 -0.04979 0.15657 0.13273 147 3PX 0.38654 -0.03465 0.11499 -0.00517 0.10875 148 3PY -0.05730 -0.16081 -0.18481 -0.08440 0.12345 149 3PZ -0.00673 -0.08075 -0.32908 -0.00483 0.04934 150 4XX -0.01963 0.00595 0.07375 -0.04068 0.00213 151 4YY -0.03567 0.02169 0.00352 -0.06421 -0.00348 152 4ZZ 0.03843 0.00231 0.02752 0.00574 0.00163 153 4XY 0.01740 0.00593 0.00558 0.01218 0.04023 154 4XZ -0.00828 0.02937 -0.01713 0.04140 -0.00376 155 4YZ -0.00037 0.02007 -0.00113 -0.02125 -0.01878 156 20 C 1S 0.00268 -0.01085 0.00758 -0.01583 0.00963 157 2S -0.10683 0.13814 -0.13103 -0.81405 0.22039 158 2PX 0.06131 0.16622 0.02478 -0.07794 0.09875 159 2PY 0.19511 0.15609 0.10346 0.03327 -0.02785 160 2PZ 0.04473 -0.26774 0.05754 0.15587 -0.01291 161 3S 0.20871 -0.52863 0.06168 2.52061 -0.44856 162 3PX 0.08571 -0.23811 0.23112 0.17172 -0.29543 163 3PY -0.48101 -0.37759 -0.16718 -0.52496 -0.13546 164 3PZ -0.86742 0.52210 -0.70176 -0.65674 0.06693 165 4XX 0.00893 0.02847 -0.01587 -0.03443 -0.02802 166 4YY 0.01795 0.00029 0.00433 -0.01008 0.03109 167 4ZZ -0.04430 -0.01214 -0.01946 -0.05314 0.02131 168 4XY -0.00079 0.05106 -0.00007 -0.00127 -0.05782 169 4XZ 0.05260 0.01028 0.03502 0.04569 0.03830 170 4YZ 0.02795 0.04385 0.02384 0.00555 -0.03691 171 21 H 1S -0.27769 -0.18554 -0.14100 -0.02200 0.14053 172 2S -0.00955 0.70134 -0.15857 -0.71366 0.12653 173 22 C 1S -0.00271 -0.01082 -0.00758 0.01581 0.00958 174 2S 0.10750 0.13794 0.13125 0.81379 0.22064 175 2PX -0.06073 0.16658 -0.02452 0.07821 0.09929 176 2PY 0.19460 -0.15666 0.10335 0.03340 0.02832 177 2PZ -0.04542 -0.26764 -0.05790 -0.15580 -0.01275 178 3S -0.21113 -0.52798 -0.06300 -2.52059 -0.45158 179 3PX -0.08666 -0.23863 -0.23162 -0.17190 -0.29577 180 3PY -0.48029 0.37926 -0.16720 -0.52538 0.13234 181 3PZ 0.86844 0.51992 0.70199 0.65592 0.06518 182 4XX -0.00884 0.02848 0.01589 0.03438 -0.02803 183 4YY -0.01794 0.00044 -0.00433 0.01009 0.03097 184 4ZZ 0.04425 -0.01228 0.01946 0.05307 0.02125 185 4XY -0.00096 -0.05107 -0.00018 -0.00126 0.05779 186 4XZ -0.05256 0.01038 -0.03494 -0.04568 0.03856 187 4YZ 0.02769 -0.04392 0.02371 0.00563 0.03689 188 23 H 1S 0.27698 -0.18605 0.14077 0.02199 0.13992 189 2S 0.01204 0.70136 0.15958 0.71335 0.12597 106 107 108 109 110 V V V V V Eigenvalues -- 1.02297 1.02719 1.09205 1.09918 1.11414 1 1 C 1S 0.01109 0.00049 -0.01219 -0.02075 -0.01137 2 2S 0.20652 0.22092 0.11510 -0.82727 0.05765 3 2PX 0.13613 0.11876 -0.05099 -0.03369 0.00545 4 2PY 0.06584 -0.10423 0.05026 -0.03956 0.11201 5 2PZ 0.01929 -0.06911 -0.05390 0.10224 -0.05816 6 3S -0.97411 -1.02909 -0.33629 2.75375 -0.53436 7 3PX -0.49750 -0.72638 -0.15911 0.40602 -0.17702 8 3PY -0.01457 0.02781 -0.37042 -0.61278 -0.13497 9 3PZ 0.26044 0.58265 0.38182 -0.35831 0.15995 10 4XX -0.00486 -0.01542 -0.03839 0.02463 -0.01701 11 4YY 0.01066 0.04099 0.02361 -0.02331 0.02735 12 4ZZ 0.02263 -0.01536 0.00563 -0.09207 -0.01668 13 4XY 0.00815 -0.00174 0.00939 0.02556 -0.03103 14 4XZ 0.01045 0.01618 0.02317 -0.01911 0.03541 15 4YZ -0.00523 -0.00422 0.00496 0.02557 -0.05508 16 2 H 1S 0.03626 0.12677 0.05162 0.10728 -0.09552 17 2S 0.20924 0.00633 0.25189 -0.29741 0.19339 18 3 C 1S -0.00453 -0.01299 -0.00838 0.01557 -0.01728 19 2S -0.29796 -0.43412 -0.29556 0.56393 -0.48812 20 2PX -0.02367 -0.00597 0.01836 -0.08140 0.10461 21 2PY 0.00007 -0.15807 0.03448 -0.01722 0.00866 22 2PZ -0.01070 0.05154 -0.01679 0.12177 0.00916 23 3S 1.19762 1.76976 0.81728 -1.77941 0.98469 24 3PX -0.09774 -0.20155 -0.10423 0.69741 -0.27384 25 3PY 0.21651 0.73777 0.17705 -0.14525 0.16396 26 3PZ 0.23122 0.11213 0.02883 -0.70305 0.05057 27 4XX 0.00152 0.00946 0.00588 -0.00608 -0.04635 28 4YY -0.00566 -0.04079 -0.00439 0.09244 -0.05727 29 4ZZ -0.02820 -0.03196 -0.03396 -0.01822 0.05692 30 4XY -0.00592 -0.01952 -0.00318 0.08267 -0.01820 31 4XZ 0.00391 0.00916 0.01778 -0.01963 0.02809 32 4YZ 0.01051 0.04141 0.00553 0.01703 -0.01921 33 4 C 1S 0.00452 -0.01305 0.00848 0.01557 -0.01727 34 2S 0.29719 -0.43650 0.29935 0.56373 -0.48810 35 2PX 0.02339 -0.00641 -0.01889 -0.08118 0.10472 36 2PY 0.00019 0.15751 0.03460 0.01709 -0.00855 37 2PZ 0.01078 0.05191 0.01740 0.12145 0.00907 38 3S -1.19433 1.77937 -0.82796 -1.78125 0.98472 39 3PX 0.09681 -0.19871 0.10836 0.69483 -0.27335 40 3PY 0.21662 -0.73328 0.17749 0.14224 -0.16550 41 3PZ -0.22972 0.10936 -0.03285 -0.70059 0.04933 42 4XX -0.00139 0.00940 -0.00584 -0.00597 -0.04628 43 4YY 0.00548 -0.04071 0.00498 0.09238 -0.05729 44 4ZZ 0.02814 -0.03226 0.03377 -0.01828 0.05686 45 4XY -0.00577 0.01960 -0.00372 -0.08277 0.01823 46 4XZ -0.00397 0.00936 -0.01789 -0.01967 0.02810 47 4YZ 0.01055 -0.04157 0.00531 -0.01687 0.01904 48 5 C 1S -0.01108 0.00050 0.01207 -0.02079 -0.01136 49 2S -0.20508 0.22077 -0.11995 -0.82664 0.05804 50 2PX -0.13584 0.11937 0.05069 -0.03435 0.00586 51 2PY 0.06615 0.10450 0.05048 0.03874 -0.11153 52 2PZ -0.01932 -0.06879 0.05441 0.10199 -0.05848 53 3S 0.96926 -1.02741 0.35338 2.75052 -0.53443 54 3PX 0.49603 -0.72611 0.16113 0.40490 -0.17726 55 3PY -0.01620 -0.02945 -0.36596 0.61685 0.13419 56 3PZ -0.26038 0.58299 -0.38304 -0.35598 0.16196 57 4XX 0.00483 -0.01530 0.03853 0.02441 -0.01705 58 4YY -0.01072 0.04083 -0.02373 -0.02306 0.02742 59 4ZZ -0.02244 -0.01527 -0.00616 -0.09214 -0.01665 60 4XY 0.00826 0.00151 0.00922 -0.02550 0.03088 61 4XZ -0.01031 0.01617 -0.02332 -0.01895 0.03523 62 4YZ -0.00534 0.00423 0.00470 -0.02556 0.05508 63 6 H 1S -0.03684 0.12655 -0.05073 0.10783 -0.09522 64 2S -0.20888 0.00641 -0.25363 -0.29527 0.19266 65 7 C 1S 0.00743 0.00466 0.01168 0.00036 -0.01171 66 2S 0.10321 -0.35707 -0.24801 -0.10911 -0.32146 67 2PX 0.06256 0.01795 0.07729 -0.16479 0.13899 68 2PY 0.06427 -0.23762 -0.11590 -0.08570 -0.02976 69 2PZ 0.05731 -0.26395 -0.10685 -0.06394 -0.03509 70 3S -0.34925 0.97819 0.33694 0.07098 0.77843 71 3PX 0.04593 -0.02443 -0.45592 0.24417 -0.42635 72 3PY -0.19272 0.39413 0.34351 0.18587 0.19165 73 3PZ -0.15170 0.59454 0.32538 0.51583 0.12828 74 4XX 0.01664 0.01543 0.02901 -0.01056 -0.01838 75 4YY 0.00399 -0.03572 -0.02042 -0.00068 -0.04203 76 4ZZ 0.00461 -0.02523 -0.03155 -0.00556 0.00576 77 4XY -0.01200 -0.11387 -0.01256 -0.09014 -0.02997 78 4XZ -0.01827 -0.01740 -0.02197 0.02384 -0.05815 79 4YZ -0.00535 0.01921 0.02023 0.04161 0.05636 80 8 H 1S 0.07162 0.43357 0.29377 0.14065 0.09207 81 2S 0.09043 -1.12930 -0.88166 -0.22635 -0.75450 82 9 H 1S -0.06459 0.07365 0.17670 -0.05105 -0.00852 83 2S 0.28369 -0.47153 -0.23129 -0.37908 -0.01437 84 10 C 1S -0.00743 0.00468 -0.01163 0.00040 -0.01165 85 2S -0.10607 -0.35679 0.24868 -0.11073 -0.32000 86 2PX -0.06228 0.01850 -0.07847 -0.16446 0.13916 87 2PY 0.06541 0.23745 -0.11565 0.08637 0.02956 88 2PZ -0.05908 -0.26358 0.10670 -0.06463 -0.03447 89 3S 0.35801 0.97772 -0.34070 0.07323 0.77318 90 3PX -0.04622 -0.02680 0.45791 0.24172 -0.42719 91 3PY -0.19508 -0.39264 0.34372 -0.18917 -0.19082 92 3PZ 0.15391 0.59384 -0.32224 0.51861 0.12622 93 4XX -0.01642 0.01537 -0.02904 -0.01047 -0.01837 94 4YY -0.00433 -0.03564 0.02053 -0.00074 -0.04190 95 4ZZ -0.00489 -0.02515 0.03158 -0.00578 0.00581 96 4XY -0.01169 0.11389 -0.01218 0.09021 0.03001 97 4XZ 0.01818 -0.01719 0.02216 0.02375 -0.05792 98 4YZ -0.00528 -0.01918 0.02000 -0.04174 -0.05636 99 11 H 1S -0.06936 0.43323 -0.29325 0.14212 0.09169 100 2S -0.09654 -1.12919 0.88246 -0.23165 -0.75246 101 12 H 1S 0.06536 0.07389 -0.17687 -0.05038 -0.00814 102 2S -0.28685 -0.47035 0.22973 -0.38102 -0.01269 103 13 H 1S -0.03441 -0.04227 -0.08749 -0.10278 -0.02457 104 2S -0.14792 -0.34847 -0.09982 -0.10712 -0.16460 105 14 H 1S 0.03519 -0.04311 0.08664 -0.10238 -0.02530 106 2S 0.14761 -0.34976 0.09946 -0.10660 -0.16493 107 15 C 1S -0.00006 -0.00104 0.00010 0.02835 -0.03482 108 2S -0.00038 0.28306 0.00183 0.55275 -0.49449 109 2PX -0.00064 -0.33930 -0.00038 -0.10048 0.03353 110 2PY 0.25317 -0.00057 0.00513 0.00002 0.00000 111 2PZ 0.00032 0.09395 -0.00018 -0.02686 0.02140 112 3S 0.00015 -0.94493 -0.00507 -1.64868 0.76947 113 3PX 0.00183 1.00409 0.00126 0.29729 -0.20852 114 3PY -0.75486 0.00182 0.36826 -0.00085 -0.00028 115 3PZ -0.00053 -0.17184 0.00001 -0.32304 -0.47088 116 4XX 0.00024 0.12178 0.00009 0.01928 -0.10784 117 4YY 0.00007 0.04702 0.00005 0.02847 0.00344 118 4ZZ -0.00038 -0.11866 0.00010 0.01475 -0.03330 119 4XY 0.00348 0.00000 0.14956 -0.00045 0.00004 120 4XZ -0.00010 -0.04054 0.00014 0.05225 0.15563 121 4YZ -0.10162 0.00025 0.05856 -0.00020 0.00016 122 16 H 1S -0.00003 0.03419 0.00038 0.10071 -0.05040 123 2S 0.00058 0.62622 0.00174 0.47067 -0.32770 124 17 H 1S -0.00119 -0.47988 0.00034 0.10622 -0.03800 125 2S 0.00181 1.02058 0.00094 0.55780 0.19729 126 18 O 1S 0.00630 -0.00083 -0.00159 0.00677 0.01301 127 2S 0.45962 -0.13023 0.00519 0.07728 0.21756 128 2PX -0.26707 0.05607 0.34324 0.03053 -0.07786 129 2PY -0.37374 0.06691 -0.25173 0.11511 -0.13249 130 2PZ -0.03925 0.06621 0.26319 -0.31593 -0.41505 131 3S -1.13258 0.11880 -0.18423 -0.24676 -0.75749 132 3PX 0.45498 -0.16049 -0.71593 -0.24589 0.11885 133 3PY 0.65936 -0.21111 0.38745 -0.20380 0.16379 134 3PZ 0.00439 -0.18308 -0.30335 0.62133 0.72857 135 4XX 0.12932 -0.07406 0.09941 0.01261 0.14794 136 4YY 0.09181 -0.03588 -0.04610 0.03124 -0.03219 137 4ZZ 0.21125 -0.01721 -0.04752 0.00760 0.08800 138 4XY -0.01500 0.05146 -0.01393 -0.00644 -0.04816 139 4XZ -0.00423 0.00424 0.06619 -0.02095 -0.00931 140 4YZ 0.01384 0.04611 0.00113 -0.01463 -0.02443 141 19 O 1S -0.00630 -0.00079 0.00161 0.00674 0.01302 142 2S -0.46024 -0.12812 -0.00503 0.07695 0.21742 143 2PX 0.26745 0.05489 -0.34280 0.03251 -0.07821 144 2PY -0.37357 -0.06560 -0.25228 -0.11358 0.13249 145 2PZ 0.03941 0.06588 -0.26450 -0.31434 -0.41604 146 3S 1.13283 0.11380 0.18391 -0.24628 -0.75831 147 3PX -0.45571 -0.15850 0.71414 -0.24956 0.11873 148 3PY 0.65963 0.20878 0.38843 0.20118 -0.16356 149 3PZ -0.00504 -0.18297 0.30599 0.61924 0.73052 150 4XX -0.12959 -0.07342 -0.09956 0.01308 0.14770 151 4YY -0.09200 -0.03532 0.04627 0.03086 -0.03221 152 4ZZ -0.21132 -0.01640 0.04755 0.00721 0.08814 153 4XY -0.01533 -0.05142 -0.01390 0.00652 0.04814 154 4XZ 0.00427 0.00408 -0.06633 -0.02057 -0.00923 155 4YZ 0.01379 -0.04612 0.00123 0.01466 0.02435 156 20 C 1S 0.01053 -0.00077 -0.00461 0.00908 0.01455 157 2S -0.10643 0.04452 0.08560 -0.21075 0.32891 158 2PX -0.18606 0.06379 0.06147 -0.13922 0.16834 159 2PY 0.18780 0.06785 0.01297 0.00768 -0.05662 160 2PZ 0.04715 -0.09617 0.13372 0.01298 0.05961 161 3S 1.28391 -0.24782 -0.37491 0.44972 -0.04380 162 3PX 0.36702 -0.04036 0.16382 -0.21894 -0.43674 163 3PY -1.23324 -0.18094 0.21548 -0.03813 0.33580 164 3PZ 0.10691 0.17253 -1.09936 0.12130 -0.13268 165 4XX 0.01131 0.00979 0.04134 0.05121 -0.02853 166 4YY 0.01924 -0.00784 -0.00409 -0.05466 0.04726 167 4ZZ 0.02233 0.00402 -0.05025 0.04422 0.02865 168 4XY 0.00696 -0.01564 -0.01307 0.01733 -0.01443 169 4XZ -0.07241 -0.01510 0.01465 0.01269 -0.00876 170 4YZ -0.00027 -0.04911 0.00230 0.05349 0.08903 171 21 H 1S 0.07727 -0.00188 -0.24472 0.08749 -0.02616 172 2S 0.14402 0.16885 -0.29744 -0.04593 -0.02352 173 22 C 1S -0.01057 -0.00077 0.00466 0.00904 0.01457 174 2S 0.10605 0.04246 -0.08659 -0.21029 0.32989 175 2PX 0.18604 0.06293 -0.06218 -0.13877 0.16826 176 2PY 0.18751 -0.06852 0.01289 -0.00789 0.05696 177 2PZ -0.04753 -0.09573 -0.13353 0.01361 0.05962 178 3S -1.28386 -0.23731 0.37644 0.44903 -0.04961 179 3PX -0.36630 -0.03871 -0.16493 -0.21899 -0.43427 180 3PY -1.23281 0.18685 0.21544 0.03747 -0.33877 181 3PZ -0.10728 0.17207 1.10005 0.11670 -0.13378 182 4XX -0.01125 0.00977 -0.04087 0.05146 -0.02862 183 4YY -0.01933 -0.00786 0.00379 -0.05459 0.04737 184 4ZZ -0.02237 0.00409 0.05032 0.04387 0.02855 185 4XY 0.00684 0.01563 -0.01322 -0.01724 0.01445 186 4XZ 0.07225 -0.01530 -0.01455 0.01274 -0.00872 187 4YZ -0.00012 0.04910 0.00204 -0.05361 -0.08903 188 23 H 1S -0.07768 -0.00156 0.24515 0.08613 -0.02632 189 2S -0.14365 0.16804 0.29767 -0.04663 -0.02390 111 112 113 114 115 V V V V V Eigenvalues -- 1.14919 1.15181 1.18938 1.20406 1.25129 1 1 C 1S -0.00789 0.00313 0.00508 -0.02077 -0.00106 2 2S 0.39950 0.27465 0.07692 -0.20103 -0.27037 3 2PX 0.03966 -0.16543 0.02938 0.02847 -0.02053 4 2PY -0.29259 0.05440 -0.10061 -0.33638 0.05192 5 2PZ -0.14186 0.01193 0.08593 0.02004 0.06968 6 3S 0.28188 -0.37930 -0.78086 1.58101 0.88950 7 3PX 0.00941 0.43504 0.16924 -0.24585 0.55895 8 3PY 0.60584 -0.03210 0.87035 1.77805 -0.14163 9 3PZ 0.63436 -0.26581 -0.95374 -0.38341 -0.32969 10 4XX -0.02629 -0.03289 -0.05383 0.00366 0.04295 11 4YY 0.02250 0.01591 -0.01808 -0.13691 0.00382 12 4ZZ 0.02453 0.04222 0.06154 0.08045 -0.04646 13 4XY 0.04104 0.01502 -0.01865 -0.05780 0.05131 14 4XZ -0.10562 -0.00403 -0.00815 -0.01924 -0.02150 15 4YZ 0.03879 -0.01684 0.00903 0.02201 0.07815 16 2 H 1S -0.09773 -0.04820 -0.13524 -0.54271 -0.05653 17 2S -0.29763 0.19905 -0.30579 -0.82849 -0.06702 18 3 C 1S 0.00253 0.00065 -0.00171 0.00953 0.04027 19 2S 0.01116 0.04109 -0.18575 0.35402 0.90483 20 2PX -0.00645 0.01622 -0.00046 -0.08131 -0.03359 21 2PY -0.05929 0.07513 0.04398 -0.07644 0.00006 22 2PZ 0.05681 -0.02438 0.05177 0.11870 -0.15880 23 3S 0.39617 -0.43498 0.02777 0.07354 -3.44565 24 3PX 0.62372 -0.04474 -0.10655 0.45870 -0.04423 25 3PY 0.22909 -0.32305 -0.42432 -0.85427 0.19785 26 3PZ -1.03987 0.07897 0.14518 -0.27954 0.77120 27 4XX 0.05794 0.02346 -0.00627 0.02522 0.04063 28 4YY -0.00421 -0.00958 -0.02823 0.01243 0.01600 29 4ZZ -0.06669 -0.00609 0.02298 0.00053 0.03166 30 4XY -0.03510 -0.01201 -0.11160 -0.02852 0.06149 31 4XZ -0.01235 0.00398 -0.00674 -0.05174 -0.07648 32 4YZ 0.05373 -0.04248 -0.12668 -0.00013 -0.01159 33 4 C 1S -0.00260 0.00061 -0.00166 -0.00951 -0.04032 34 2S -0.01287 0.03999 -0.18416 -0.35385 -0.90636 35 2PX 0.00662 0.01654 -0.00068 0.08100 0.03415 36 2PY -0.05840 -0.07574 -0.04393 -0.07618 -0.00032 37 2PZ -0.05675 -0.02526 0.05184 -0.11850 0.15834 38 3S -0.38742 -0.43670 0.02473 -0.07394 3.44906 39 3PX -0.62454 -0.05265 -0.10578 -0.45799 0.04250 40 3PY 0.22335 0.32285 0.42699 -0.85432 0.19839 41 3PZ 1.03957 0.09063 0.14577 0.27866 -0.76948 42 4XX -0.05813 0.02286 -0.00631 -0.02546 -0.04043 43 4YY 0.00406 -0.00961 -0.02824 -0.01238 -0.01624 44 4ZZ 0.06682 -0.00543 0.02321 -0.00036 -0.03162 45 4XY -0.03515 0.01167 0.11161 -0.02830 0.06141 46 4XZ 0.01241 0.00416 -0.00690 0.05164 0.07674 47 4YZ 0.05324 0.04298 0.12668 0.00000 -0.01145 48 5 C 1S 0.00784 0.00324 0.00506 0.02080 0.00092 49 2S -0.40113 0.27103 0.07601 0.20112 0.26851 50 2PX -0.03810 -0.16545 0.02944 -0.02831 0.02128 51 2PY -0.29256 -0.05774 0.10106 -0.33592 0.05178 52 2PZ 0.14100 0.01308 0.08624 -0.02008 -0.06987 53 3S -0.28150 -0.38568 -0.77690 -1.58281 -0.88473 54 3PX -0.01481 0.43360 0.17033 0.24602 -0.56210 55 3PY 0.60724 0.04044 -0.87311 1.77609 -0.14318 56 3PZ -0.62841 -0.26988 -0.95642 0.38233 0.33324 57 4XX 0.02643 -0.03267 -0.05375 -0.00345 -0.04314 58 4YY -0.02252 0.01583 -0.01836 0.13677 -0.00416 59 4ZZ -0.02482 0.04194 0.06167 -0.08050 0.04686 60 4XY 0.04124 -0.01471 0.01877 -0.05772 0.05133 61 4XZ 0.10575 -0.00293 -0.00807 0.01906 0.02203 62 4YZ 0.03876 0.01722 -0.00917 0.02223 0.07796 63 6 H 1S 0.09826 -0.04640 -0.13634 0.54275 0.05537 64 2S 0.29695 0.20306 -0.30756 0.82774 0.06644 65 7 C 1S 0.02843 0.00271 -0.03863 -0.01361 0.01261 66 2S 0.38590 0.05583 -0.80651 -0.18841 0.28840 67 2PX 0.08608 -0.01406 0.11810 -0.00178 0.15170 68 2PY 0.01183 -0.04194 0.04725 -0.04674 0.01440 69 2PZ 0.12838 -0.10638 0.03636 -0.16511 0.03525 70 3S -1.28095 0.34999 2.25817 1.55520 -0.92510 71 3PX -0.42756 -0.06977 -0.05030 0.38264 -0.81833 72 3PY -0.53891 0.16321 0.30096 -1.06523 0.24073 73 3PZ -0.56728 0.04684 -0.52372 0.43356 -0.39144 74 4XX -0.01098 -0.00156 0.00530 0.00934 -0.00414 75 4YY 0.01735 -0.01412 -0.07302 0.01424 0.01326 76 4ZZ 0.05074 0.02513 -0.05728 -0.03760 0.02241 77 4XY 0.00160 0.00980 0.06080 0.00513 0.00785 78 4XZ 0.06524 -0.04499 0.00098 -0.04313 0.09959 79 4YZ -0.03487 -0.00126 -0.08691 -0.06309 -0.00472 80 8 H 1S -0.00131 0.08633 -0.10653 0.14321 -0.08643 81 2S 0.46192 -0.23894 -0.36875 -0.08267 0.02834 82 9 H 1S 0.25519 0.04536 -0.13635 -0.08329 0.18590 83 2S 0.49863 -0.06483 -0.13510 -0.20981 0.35863 84 10 C 1S -0.02843 0.00245 -0.03870 0.01348 -0.01242 85 2S -0.38628 0.05240 -0.80712 0.18609 -0.28604 86 2PX -0.08555 -0.01490 0.11810 0.00199 -0.15062 87 2PY 0.01160 0.04196 -0.04720 -0.04702 0.01418 88 2PZ -0.12737 -0.10734 0.03593 0.16550 -0.03497 89 3S 1.27633 0.35979 2.26279 -1.54926 0.91593 90 3PX 0.42674 -0.06585 -0.04964 -0.38238 0.81590 91 3PY -0.53752 -0.16911 -0.29887 -1.06594 0.24360 92 3PZ 0.56720 0.05197 -0.52330 -0.43610 0.39236 93 4XX 0.01104 -0.00141 0.00532 -0.00949 0.00477 94 4YY -0.01717 -0.01430 -0.07311 -0.01433 -0.01306 95 4ZZ -0.05106 0.02463 -0.05729 0.03748 -0.02279 96 4XY 0.00180 -0.00974 -0.06086 0.00513 0.00726 97 4XZ -0.06495 -0.04559 0.00091 0.04330 -0.09967 98 4YZ -0.03505 0.00080 0.08699 -0.06291 -0.00486 99 11 H 1S 0.00079 0.08612 -0.10662 -0.14399 0.08727 100 2S -0.46113 -0.24307 -0.36901 0.08240 -0.02824 101 12 H 1S -0.25537 0.04295 -0.13655 0.08271 -0.18519 102 2S -0.49746 -0.06927 -0.13564 0.20959 -0.35611 103 13 H 1S -0.39991 0.07135 0.14124 0.05180 0.37772 104 2S -0.39341 0.13584 -0.02496 -0.02750 0.65787 105 14 H 1S 0.39878 0.07507 0.14188 -0.05160 -0.37773 106 2S 0.39174 0.13975 -0.02417 0.02698 -0.65705 107 15 C 1S -0.00017 0.02226 0.04282 0.00003 0.00016 108 2S -0.00252 0.30694 0.74509 0.00065 0.00266 109 2PX 0.00017 -0.06256 0.28988 0.00037 -0.00004 110 2PY 0.03738 0.00014 0.00002 0.00613 0.05638 111 2PZ -0.00086 0.17962 -0.02063 -0.00015 -0.00005 112 3S 0.00459 -0.52643 -1.16891 -0.00085 -0.00783 113 3PX 0.00244 -0.47142 -0.39003 0.00016 0.00008 114 3PY 0.44455 0.00170 0.00145 -0.60836 0.11044 115 3PZ 0.00365 -0.72200 -0.40988 0.00013 0.00073 116 4XX -0.00012 0.00524 -0.00709 0.00006 0.00017 117 4YY 0.00021 -0.04345 0.11032 0.00014 -0.00022 118 4ZZ -0.00083 0.15072 0.01011 -0.00014 0.00027 119 4XY 0.00379 0.00013 0.00007 -0.01964 0.07459 120 4XZ 0.00111 -0.20512 -0.00393 0.00011 -0.00018 121 4YZ -0.07036 -0.00033 -0.00006 0.06266 0.01610 122 16 H 1S 0.00101 -0.23457 0.17321 0.00038 0.00078 123 2S -0.00049 0.03986 -0.11240 -0.00009 0.00144 124 17 H 1S -0.00039 0.03260 0.16180 0.00004 0.00076 125 2S -0.00322 0.59775 0.58140 0.00017 0.00063 126 18 O 1S 0.00276 -0.01386 0.01443 -0.00264 0.00393 127 2S -0.06799 -0.27733 0.18811 -0.02815 0.01545 128 2PX 0.01948 -0.42861 0.05407 -0.14076 -0.02010 129 2PY -0.03403 0.16100 0.23450 -0.02790 -0.10481 130 2PZ -0.25369 -0.11421 0.00012 0.24994 -0.09701 131 3S -0.38233 0.66595 -0.37323 0.15421 -0.47957 132 3PX -0.38494 0.80217 -0.10839 0.46042 -0.17519 133 3PY -0.01265 -0.27355 -0.47977 0.08484 0.17021 134 3PZ 0.59708 0.13864 0.11984 -0.65402 0.22313 135 4XX -0.03537 -0.09336 0.09060 0.00397 0.08623 136 4YY -0.04350 0.04835 0.04898 -0.00816 -0.01428 137 4ZZ 0.01630 -0.19995 0.00771 -0.00414 -0.05346 138 4XY -0.00147 -0.01908 -0.01797 -0.03712 -0.00443 139 4XZ 0.05733 0.05053 -0.05265 0.02281 0.06183 140 4YZ -0.00720 -0.05355 0.06410 0.03472 0.00248 141 19 O 1S -0.00262 -0.01387 0.01445 0.00268 -0.00401 142 2S 0.07080 -0.27653 0.18856 0.02874 -0.01558 143 2PX -0.01562 -0.42862 0.05352 0.14176 0.02131 144 2PY -0.03219 -0.16146 -0.23458 -0.02803 -0.10542 145 2PZ 0.25424 -0.11264 0.00065 -0.24925 0.09606 146 3S 0.37485 0.66881 -0.37396 -0.15517 0.48215 147 3PX 0.37786 0.80489 -0.10652 -0.46224 0.17210 148 3PY -0.01544 0.27379 0.47985 0.08496 0.17053 149 3PZ -0.59769 0.13484 0.11816 0.65294 -0.22019 150 4XX 0.03644 -0.09311 0.09073 -0.00363 -0.08690 151 4YY 0.04290 0.04881 0.04925 0.00808 0.01498 152 4ZZ -0.01423 -0.19995 0.00775 0.00439 0.05296 153 4XY -0.00155 0.01890 0.01814 -0.03721 -0.00468 154 4XZ -0.05777 0.04992 -0.05269 -0.02301 -0.06211 155 4YZ -0.00759 0.05373 -0.06418 0.03436 0.00294 156 20 C 1S 0.00058 -0.02009 -0.00437 0.00221 -0.00736 157 2S 0.58454 -0.13451 0.00725 0.10238 -0.25440 158 2PX 0.10261 0.04558 -0.03909 0.09891 -0.16282 159 2PY -0.10050 0.07426 0.06215 0.13992 0.04390 160 2PZ 0.10642 -0.14634 0.11893 0.07920 0.13923 161 3S -2.40149 -0.25922 0.10509 0.94496 0.57571 162 3PX 0.78335 0.10380 -0.27552 -0.81514 0.99946 163 3PY 1.00483 -0.31554 -0.35962 -0.65088 -0.10668 164 3PZ -0.95222 0.08596 0.11996 0.13804 -1.11262 165 4XX -0.01143 -0.09084 -0.08406 0.02719 0.08993 166 4YY -0.00056 -0.00654 -0.02577 0.00732 -0.00797 167 4ZZ -0.01260 0.04739 0.10273 0.02364 -0.11858 168 4XY -0.00337 0.10438 -0.12503 0.01369 0.00778 169 4XZ -0.01100 -0.03163 0.02075 -0.05653 0.02426 170 4YZ 0.00623 0.00931 -0.02999 0.01879 0.03744 171 21 H 1S -0.19147 -0.04965 0.24735 0.01490 -0.33488 172 2S -0.20080 0.18417 -0.10107 0.16640 -0.33935 173 22 C 1S -0.00037 -0.02009 -0.00437 -0.00222 0.00745 174 2S -0.58211 -0.14084 0.00665 -0.10267 0.25613 175 2PX -0.10235 0.04425 -0.03925 -0.09933 0.16351 176 2PY -0.09958 -0.07491 -0.06259 0.13992 0.04347 177 2PZ -0.10494 -0.14753 0.11899 -0.07856 -0.13886 178 3S 2.40316 -0.23679 0.10977 -0.94417 -0.57744 179 3PX -0.78469 0.09814 -0.27714 0.81517 -1.00240 180 3PY 1.00010 0.32458 0.36148 -0.65009 -0.10614 181 3PZ 0.95160 0.09424 0.12111 -0.13864 1.11324 182 4XX 0.01223 -0.09082 -0.08399 -0.02733 -0.08903 183 4YY 0.00082 -0.00651 -0.02585 -0.00744 0.00783 184 4ZZ 0.01205 0.04743 0.10285 -0.02340 0.11836 185 4XY -0.00240 -0.10440 0.12495 0.01398 0.00693 186 4XZ 0.01120 -0.03144 0.02070 0.05661 -0.02452 187 4YZ 0.00622 -0.00928 0.02982 0.01881 0.03737 188 23 H 1S 0.19162 -0.04786 0.24752 -0.01430 0.33525 189 2S 0.19931 0.18534 -0.10065 -0.16732 0.34097 116 117 118 119 120 V V V V V Eigenvalues -- 1.26444 1.36727 1.37043 1.39834 1.42715 1 1 C 1S 0.02391 -0.00356 -0.00677 0.03051 0.00199 2 2S 0.21999 -0.03980 -0.01108 0.38702 0.13170 3 2PX -0.09525 -0.00202 -0.04833 -0.08853 -0.04690 4 2PY 0.00795 0.08509 0.06371 -0.07726 -0.07143 5 2PZ 0.04024 0.00405 -0.04344 0.00877 0.01706 6 3S -0.72063 -0.20491 -0.47659 -1.03873 -1.49113 7 3PX 0.49429 0.09202 0.14205 0.30308 -0.17512 8 3PY -0.42680 -0.06683 -0.29406 0.47540 1.33324 9 3PZ -0.59000 -0.41960 0.46697 -0.24948 -0.27902 10 4XX -0.00529 0.08840 0.09506 0.19340 0.03441 11 4YY 0.06304 0.05519 0.02957 -0.05774 -0.06517 12 4ZZ -0.04338 -0.15777 -0.12023 -0.07256 -0.00156 13 4XY 0.00136 -0.05273 0.03363 -0.04476 -0.05953 14 4XZ -0.07349 -0.05182 -0.01868 0.00083 -0.01846 15 4YZ 0.00004 -0.09316 -0.07907 -0.16050 -0.08188 16 2 H 1S 0.24030 -0.07933 0.12366 0.04841 -0.16465 17 2S 0.14694 0.05457 0.12108 -0.05557 -0.33966 18 3 C 1S 0.01239 0.00313 -0.02934 -0.00472 -0.01976 19 2S 0.35084 0.08364 -0.56170 -0.12381 -0.40263 20 2PX -0.10637 -0.06326 0.03758 -0.02795 0.00542 21 2PY -0.08201 -0.00691 -0.01975 0.06943 -0.02631 22 2PZ 0.10470 0.03836 -0.07481 -0.05104 -0.09516 23 3S -0.63755 -0.20146 1.90765 0.03878 2.72231 24 3PX 0.43442 0.22461 -0.59604 -0.29131 -0.90025 25 3PY 0.20185 0.02147 -0.40819 -0.41458 -1.27577 26 3PZ -0.40256 -0.16964 0.25584 0.39927 1.30105 27 4XX -0.00577 -0.15238 -0.12043 -0.19837 -0.08147 28 4YY 0.06998 0.04886 -0.00243 -0.04173 0.00147 29 4ZZ -0.05175 0.09918 0.07675 0.22902 0.07029 30 4XY -0.00315 0.04170 0.00450 0.02393 -0.01597 31 4XZ -0.04885 -0.05816 0.05491 0.06705 -0.00714 32 4YZ 0.01372 0.05332 0.02832 0.11100 -0.01261 33 4 C 1S 0.01216 0.00341 0.02930 -0.00464 0.01976 34 2S 0.34599 0.08918 0.56109 -0.12234 0.40312 35 2PX -0.10631 -0.06362 -0.03700 -0.02797 -0.00534 36 2PY 0.08204 0.00670 -0.01944 -0.06948 -0.02583 37 2PZ 0.10568 0.03927 0.07473 -0.05071 0.09556 38 3S -0.61730 -0.22297 -1.90370 0.03284 -2.72025 39 3PX 0.43449 0.23235 0.59503 -0.28947 0.90156 40 3PY -0.19978 -0.02577 -0.41043 0.41162 -1.27813 41 3PZ -0.40685 -0.17544 -0.25597 0.39740 -1.30374 42 4XX -0.00602 -0.15137 0.12220 -0.19802 0.08239 43 4YY 0.06992 0.04892 0.00208 -0.04166 -0.00143 44 4ZZ -0.05190 0.09850 -0.07813 0.22869 -0.07118 45 4XY 0.00351 -0.04171 0.00493 -0.02398 -0.01592 46 4XZ -0.04848 -0.05851 -0.05460 0.06704 0.00704 47 4YZ -0.01373 -0.05318 0.02887 -0.11105 -0.01236 48 5 C 1S 0.02393 -0.00359 0.00678 0.03049 -0.00201 49 2S 0.22174 -0.04161 0.01115 0.38692 -0.13192 50 2PX -0.09516 -0.00115 0.04854 -0.08862 0.04710 51 2PY -0.00746 -0.08443 0.06400 0.07739 -0.07181 52 2PZ 0.03979 0.00447 0.04323 0.00870 -0.01726 53 3S -0.72593 -0.19258 0.47773 -1.03582 1.49145 54 3PX 0.49099 0.09076 -0.14420 0.30238 0.17290 55 3PY 0.42474 0.06628 -0.29164 -0.47498 1.33678 56 3PZ -0.58774 -0.42347 -0.46219 -0.24995 0.28225 57 4XX -0.00547 0.08773 -0.09644 0.19297 -0.03523 58 4YY 0.06294 0.05469 -0.02964 -0.05801 0.06544 59 4ZZ -0.04305 -0.15673 0.12172 -0.07194 0.00206 60 4XY -0.00099 0.05307 0.03324 0.04522 -0.05946 61 4XZ -0.07337 -0.05164 0.01941 0.00094 0.01889 62 4YZ 0.00044 0.09246 -0.08031 0.16028 -0.08237 63 6 H 1S 0.24022 -0.08051 -0.12259 0.04812 0.16528 64 2S 0.14679 0.05295 -0.12058 -0.05572 0.34118 65 7 C 1S -0.04198 -0.03915 0.02445 0.00605 -0.02057 66 2S -0.63757 -0.61837 0.27546 0.37981 -0.23066 67 2PX -0.18482 0.11504 0.14642 0.00661 0.08325 68 2PY -0.01354 0.10174 0.05185 -0.06489 -0.01096 69 2PZ 0.00082 0.20139 0.08214 -0.15526 -0.03367 70 3S 1.87152 1.34115 -1.32011 0.00417 1.58991 71 3PX 0.37605 -0.23252 -0.85038 0.05142 -0.28435 72 3PY 0.54011 0.18803 0.30460 0.18266 -0.32758 73 3PZ -0.11787 -0.41007 -0.29289 -0.02131 -0.36373 74 4XX -0.07909 -0.08747 -0.02581 -0.07003 -0.05189 75 4YY -0.04830 -0.05740 -0.01087 0.00784 0.00258 76 4ZZ 0.01813 0.07297 0.07433 0.09494 0.03731 77 4XY -0.09060 -0.07436 -0.04353 -0.07234 -0.02478 78 4XZ 0.01005 0.00469 0.08829 -0.00105 0.00838 79 4YZ -0.01384 0.13591 0.04061 0.00587 -0.02388 80 8 H 1S -0.15646 -0.17659 -0.07024 -0.03551 -0.13074 81 2S -0.12858 -0.31032 -0.06091 0.14649 -0.17712 82 9 H 1S -0.17051 -0.21556 0.17309 0.02077 -0.00120 83 2S -0.46974 0.11315 0.39232 0.00544 0.05597 84 10 C 1S -0.04208 -0.03932 -0.02418 0.00598 0.02058 85 2S -0.63955 -0.62032 -0.27190 0.37891 0.23020 86 2PX -0.18556 0.11374 -0.14747 0.00588 -0.08362 87 2PY 0.01360 -0.10146 0.05254 0.06515 -0.01103 88 2PZ 0.00044 0.20080 -0.08333 -0.15550 0.03400 89 3S 1.87909 1.34918 1.31001 0.00753 -1.59185 90 3PX 0.38024 -0.22448 0.85230 0.05494 0.28488 91 3PY -0.53745 -0.18454 0.30613 -0.18113 -0.32737 92 3PZ -0.11560 -0.40647 0.29681 -0.01952 0.36441 93 4XX -0.07916 -0.08709 0.02694 -0.06987 0.05246 94 4YY -0.04835 -0.05712 0.01120 0.00790 -0.00257 95 4ZZ 0.01804 0.07201 -0.07535 0.09456 -0.03790 96 4XY 0.09062 0.07400 -0.04463 0.07219 -0.02567 97 4XZ 0.00947 0.00402 -0.08857 -0.00151 -0.00881 98 4YZ 0.01384 -0.13556 0.04160 -0.00575 -0.02400 99 11 H 1S -0.15615 -0.17564 0.07161 -0.03515 0.13081 100 2S -0.12910 -0.30925 0.06293 0.14692 0.17749 101 12 H 1S -0.17155 -0.21719 -0.17160 0.02025 0.00118 102 2S -0.47178 0.10991 -0.39353 0.00377 -0.05630 103 13 H 1S -0.06815 -0.04101 -0.01313 0.19126 0.23587 104 2S -0.21922 -0.14675 0.04586 0.24174 0.43760 105 14 H 1S -0.07019 -0.04140 0.01257 0.19092 -0.23691 106 2S -0.22286 -0.14819 -0.04585 0.24095 -0.43904 107 15 C 1S -0.05234 -0.00937 0.00001 0.02837 -0.00001 108 2S -0.82029 0.04647 -0.00045 0.32664 -0.00002 109 2PX 0.05177 -0.02876 0.00011 0.04113 -0.00005 110 2PY 0.00020 -0.00078 -0.17748 -0.00004 0.06183 111 2PZ 0.00193 0.03011 -0.00021 0.01053 0.00001 112 3S 2.59752 -0.03913 0.00095 -1.08474 -0.00026 113 3PX -0.02760 0.30913 -0.00081 -0.26524 0.00026 114 3PY 0.00083 -0.00402 -0.98905 -0.00034 0.27315 115 3PZ -0.30561 0.12323 -0.00073 0.05753 0.00053 116 4XX -0.08376 0.07476 -0.00038 0.08338 0.00003 117 4YY 0.10592 -0.07448 0.00022 -0.00379 -0.00024 118 4ZZ -0.08509 -0.01018 0.00015 -0.05407 0.00018 119 4XY 0.00031 -0.00033 -0.06747 0.00043 0.36238 120 4XZ 0.07624 -0.12739 0.00047 0.04479 0.00009 121 4YZ 0.00018 0.00055 0.16918 0.00055 0.29044 122 16 H 1S -0.23101 0.05446 -0.00016 0.04468 0.00009 123 2S -0.48244 0.12573 -0.00045 -0.00429 0.00015 124 17 H 1S -0.24448 -0.12867 0.00037 0.14251 -0.00005 125 2S -0.15181 0.08180 -0.00051 0.16880 -0.00021 126 18 O 1S 0.01454 -0.01716 0.00046 0.01507 0.01363 127 2S 0.05274 -0.18684 -0.11789 0.14196 0.27639 128 2PX -0.21542 0.03627 -0.30964 0.07753 0.05476 129 2PY -0.04615 0.02659 0.10721 -0.03034 0.02992 130 2PZ 0.10973 0.11133 0.23753 -0.01684 -0.19767 131 3S -0.51463 0.73117 0.07424 -0.51116 -0.78388 132 3PX 0.58201 0.03338 0.94757 -0.49689 -0.27293 133 3PY -0.07525 0.04002 -0.50146 0.07291 -0.00131 134 3PZ -0.39508 -0.28234 -0.85842 0.18069 0.65023 135 4XX 0.11674 -0.05526 0.01970 0.19847 0.23041 136 4YY -0.11191 0.05207 0.03152 0.00849 0.05930 137 4ZZ 0.09445 -0.18587 -0.12731 -0.06417 -0.07459 138 4XY -0.06693 0.08956 -0.06651 0.06196 -0.20139 139 4XZ 0.02409 0.00113 0.10031 0.04674 -0.06394 140 4YZ 0.07703 -0.01120 0.05885 0.12310 -0.19164 141 19 O 1S 0.01455 -0.01721 -0.00035 0.01509 -0.01367 142 2S 0.05310 -0.18685 0.11919 0.14255 -0.27656 143 2PX -0.21555 0.03857 0.30938 0.07807 -0.05449 144 2PY 0.04541 -0.02560 0.10752 0.03040 0.02987 145 2PZ 0.11046 0.10954 -0.23836 -0.01668 0.19768 146 3S -0.51349 0.73319 -0.07919 -0.51208 0.78490 147 3PX 0.58344 0.02639 -0.94726 -0.49831 0.27249 148 3PY 0.07687 -0.04451 -0.50170 -0.07334 -0.00138 149 3PZ -0.39665 -0.27598 0.85996 0.18072 -0.65045 150 4XX 0.11619 -0.05538 -0.01952 0.19782 -0.23030 151 4YY -0.11154 0.05144 -0.03202 0.00884 -0.05909 152 4ZZ 0.09491 -0.18526 0.12896 -0.06341 0.07405 153 4XY 0.06691 -0.09006 -0.06562 -0.06248 -0.20161 154 4XZ 0.02376 0.00054 -0.10051 0.04638 0.06392 155 4YZ -0.07730 0.01183 0.05882 -0.12330 -0.19173 156 20 C 1S -0.01134 0.01615 0.02503 -0.02888 0.00969 157 2S -0.31919 0.38336 0.34852 -0.50923 0.36863 158 2PX -0.13249 0.07686 0.03607 -0.15005 0.07944 159 2PY -0.11094 -0.03994 -0.00259 0.04254 0.06968 160 2PZ 0.01341 0.17831 0.08723 -0.10649 -0.00322 161 3S 0.36269 -0.58467 -1.52715 1.14992 -1.28274 162 3PX 0.44811 0.20591 -0.42038 -0.05023 0.35598 163 3PY 0.23795 0.12053 1.91662 0.10885 -0.34100 164 3PZ -0.25127 -0.51406 -0.13822 0.49928 0.18090 165 4XX -0.14351 -0.02723 0.15351 -0.13906 -0.01162 166 4YY 0.02601 0.05732 -0.01386 -0.09260 0.00083 167 4ZZ 0.02840 -0.01633 -0.08853 0.22952 -0.00599 168 4XY -0.12684 0.24433 -0.03436 -0.07512 0.01135 169 4XZ 0.04361 -0.17126 -0.07099 0.01096 -0.02506 170 4YZ 0.00772 0.10536 -0.00008 0.09702 -0.09721 171 21 H 1S -0.00615 -0.04524 -0.14521 -0.04206 0.15826 172 2S -0.37844 -0.19715 -0.29803 -0.02660 0.29761 173 22 C 1S -0.01129 0.01601 -0.02510 -0.02892 -0.00963 174 2S -0.31768 0.38068 -0.35064 -0.51009 -0.36779 175 2PX -0.13172 0.07657 -0.03632 -0.15011 -0.07929 176 2PY 0.11109 0.03965 -0.00265 -0.04247 0.06986 177 2PZ 0.01267 0.17759 -0.08835 -0.10684 0.00328 178 3S 0.35927 -0.57185 1.52995 1.15311 1.28181 179 3PX 0.44309 0.20759 0.41879 -0.05047 -0.35569 180 3PY -0.23828 -0.10403 1.91724 -0.10634 -0.34142 181 3PZ -0.24563 -0.51193 0.14268 0.49904 -0.18143 182 4XX -0.14404 -0.02817 -0.15303 -0.13972 0.01146 183 4YY 0.02602 0.05766 0.01360 -0.09248 -0.00064 184 4ZZ 0.02913 -0.01594 0.08825 0.22996 0.00606 185 4XY 0.12680 -0.24446 -0.03274 0.07506 0.01085 186 4XZ 0.04355 -0.17077 0.07233 0.01116 0.02498 187 4YZ -0.00760 -0.10524 0.00090 -0.09752 -0.09735 188 23 H 1S -0.00440 -0.04387 0.14568 -0.04188 -0.15833 189 2S -0.37655 -0.19415 0.29948 -0.02641 -0.29764 121 122 123 124 125 V V V V V Eigenvalues -- 1.43217 1.43860 1.47573 1.49205 1.52644 1 1 C 1S -0.00101 0.00084 -0.03071 0.03107 -0.00609 2 2S 0.01653 0.20932 -0.35465 0.64056 0.04263 3 2PX -0.05006 -0.19444 0.06760 -0.11823 0.00938 4 2PY -0.07918 -0.06688 -0.03663 -0.04203 -0.03946 5 2PZ -0.00600 0.09632 0.03746 -0.03265 0.02644 6 3S -0.02297 -2.13711 1.31389 -2.40324 -0.17855 7 3PX 0.27369 0.16779 0.12741 -0.12766 0.23799 8 3PY 0.49437 1.88264 0.33439 0.76087 0.54632 9 3PZ -0.38674 -0.68728 0.03594 0.54799 -0.84016 10 4XX 0.14755 0.03056 -0.03480 -0.20767 0.05011 11 4YY -0.04488 -0.07775 0.03697 0.07433 0.00704 12 4ZZ -0.11630 0.00307 -0.03395 0.14445 -0.06450 13 4XY 0.01054 -0.03777 0.25399 0.00293 0.01535 14 4XZ -0.10682 -0.01939 -0.18629 0.00442 -0.01453 15 4YZ -0.10260 -0.14882 0.08505 0.09080 0.06495 16 2 H 1S -0.06418 -0.24955 -0.19668 0.00818 -0.13878 17 2S -0.21979 -0.43057 -0.27409 -0.00728 -0.19673 18 3 C 1S 0.00000 -0.03417 0.00413 -0.00384 0.00337 19 2S -0.06252 -0.63041 -0.15474 -0.09976 -0.13794 20 2PX -0.05036 0.00801 0.08886 0.03823 0.19642 21 2PY 0.06088 0.00123 0.08896 0.00165 0.07041 22 2PZ -0.08096 -0.14274 -0.10412 -0.05507 -0.03984 23 3S -0.34925 4.15963 -0.45926 1.29668 -0.47878 24 3PX -0.08147 -1.45922 -0.15137 -0.99587 -0.18019 25 3PY -0.49620 -2.49223 -0.54621 0.16111 -0.59711 26 3PZ 0.27420 2.10931 0.14533 1.13968 0.31931 27 4XX -0.21129 -0.12380 0.07351 0.14284 0.17029 28 4YY 0.00842 0.00996 0.00951 -0.01635 -0.07034 29 4ZZ 0.16889 0.11316 -0.07761 -0.12431 -0.07467 30 4XY -0.03953 -0.01272 -0.09522 0.01628 0.42480 31 4XZ -0.00121 0.00799 0.00453 -0.04646 -0.09805 32 4YZ 0.03370 -0.02742 -0.17954 -0.03431 0.26605 33 4 C 1S -0.00003 0.03414 0.00425 0.00387 0.00341 34 2S -0.06297 0.63077 -0.15253 0.09932 -0.13714 35 2PX -0.05040 -0.00860 0.08896 -0.03774 0.19635 36 2PY -0.06096 0.00145 -0.08896 0.00124 -0.07030 37 2PZ -0.08102 0.14281 -0.10364 0.05458 -0.03978 38 3S -0.34551 -4.15883 -0.47049 -1.30010 -0.48258 39 3PX -0.08291 1.46050 -0.14948 0.99533 -0.17955 40 3PY 0.49939 -2.49170 0.53501 0.16479 0.59379 41 3PZ 0.27646 -2.11092 0.14144 -1.13922 0.31820 42 4XX -0.21145 0.12279 0.07467 -0.14239 0.17076 43 4YY 0.00849 -0.00992 0.00928 0.01633 -0.07034 44 4ZZ 0.16902 -0.11234 -0.07850 0.12400 -0.07513 45 4XY 0.03942 -0.01251 0.09509 0.01616 -0.42473 46 4XZ -0.00110 -0.00785 0.00422 0.04659 -0.09830 47 4YZ -0.03373 -0.02790 0.17968 -0.03381 -0.26615 48 5 C 1S -0.00101 -0.00073 -0.03056 -0.03120 -0.00602 49 2S 0.01672 -0.20782 -0.35272 -0.64204 0.04327 50 2PX -0.05051 0.19379 0.06803 0.11845 0.00948 51 2PY 0.07918 -0.06662 0.03653 -0.04186 0.03936 52 2PZ -0.00568 -0.09664 0.03709 0.03275 0.02633 53 3S -0.02434 2.13296 1.31227 2.40956 -0.17935 54 3PX 0.27443 -0.16814 0.12539 0.12845 0.23799 55 3PY -0.49600 1.88378 -0.33023 0.76078 -0.54419 56 3PZ -0.38856 0.68838 0.04024 -0.54770 -0.83935 57 4XX 0.14755 -0.03012 -0.03562 0.20755 0.05016 58 4YY -0.04511 0.07759 0.03766 -0.07440 0.00729 59 4ZZ -0.11614 -0.00330 -0.03349 -0.14438 -0.06466 60 4XY -0.01023 -0.03709 -0.25415 0.00221 -0.01546 61 4XZ -0.10678 0.01970 -0.18613 -0.00506 -0.01454 62 4YZ 0.10283 -0.14802 -0.08613 0.09048 -0.06510 63 6 H 1S -0.06464 0.25064 -0.19577 -0.00881 -0.13841 64 2S -0.22018 0.43164 -0.27239 0.00635 -0.19609 65 7 C 1S -0.00877 -0.01119 0.02546 0.00808 -0.01519 66 2S -0.07624 -0.10830 0.31941 0.14676 -0.17869 67 2PX 0.11640 0.14126 0.02024 0.00557 0.05072 68 2PY -0.01544 -0.00995 -0.01883 -0.03501 0.04836 69 2PZ -0.02700 -0.05502 0.00842 -0.10774 -0.09703 70 3S 0.60483 1.65834 -0.92208 0.12907 0.98874 71 3PX -0.27263 -0.75790 -0.16182 -0.29142 -0.03866 72 3PY 0.14016 -0.05464 -0.25699 -0.06452 0.19494 73 3PZ -0.15507 -0.72974 0.07656 -0.12497 -0.26414 74 4XX -0.08162 -0.09623 -0.16002 -0.01281 0.03923 75 4YY -0.02742 -0.00428 0.03113 0.01751 0.05402 76 4ZZ 0.09943 0.10357 0.15514 0.01179 -0.09886 77 4XY -0.16096 -0.02383 -0.28799 0.04495 -0.05604 78 4XZ 0.09816 0.01798 0.20245 -0.06175 0.13144 79 4YZ -0.04303 -0.00984 -0.06539 -0.02573 -0.19131 80 8 H 1S -0.01754 -0.18237 0.06139 0.03255 -0.07657 81 2S -0.28410 -0.32857 0.15879 -0.17274 -0.09917 82 9 H 1S -0.01879 0.13091 0.14768 0.17190 -0.01180 83 2S 0.07839 0.20107 0.12224 0.03258 -0.03434 84 10 C 1S -0.00877 0.01114 0.02551 -0.00794 -0.01518 85 2S -0.07612 0.10811 0.32027 -0.14479 -0.17839 86 2PX 0.11632 -0.14121 0.01946 -0.00561 0.05052 87 2PY 0.01554 -0.00962 0.01891 -0.03483 -0.04828 88 2PZ -0.02717 0.05474 0.00809 0.10751 -0.09718 89 3S 0.60634 -1.65615 -0.92699 -0.13390 0.98727 90 3PX -0.27250 0.75735 -0.15845 0.29076 -0.03702 91 3PY -0.14059 -0.05653 0.25720 -0.06378 -0.19512 92 3PZ -0.15560 0.73022 0.07963 0.12575 -0.26350 93 4XX -0.08181 0.09654 -0.15989 0.01225 0.03919 94 4YY -0.02742 0.00403 0.03123 -0.01727 0.05384 95 4ZZ 0.09962 -0.10367 0.15495 -0.01132 -0.09864 96 4XY 0.16086 -0.02433 0.28748 0.04606 0.05592 97 4XZ 0.09801 -0.01837 0.20199 0.06270 0.13134 98 4YZ 0.04299 -0.00984 0.06538 -0.02506 0.19140 99 11 H 1S -0.01753 0.18222 0.06232 -0.03230 -0.07621 100 2S -0.28449 0.32752 0.15972 0.17372 -0.09883 101 12 H 1S -0.01865 -0.13116 0.14752 -0.17104 -0.01195 102 2S 0.07815 -0.20144 0.12096 -0.03222 -0.03480 103 13 H 1S 0.17018 0.44200 0.09323 0.13006 0.09612 104 2S 0.18583 0.85092 0.23846 0.35131 0.29678 105 14 H 1S 0.17072 -0.44191 0.09186 -0.12966 0.09574 106 2S 0.18681 -0.85143 0.23611 -0.35010 0.29606 107 15 C 1S 0.00077 0.00004 -0.00742 -0.00001 -0.00680 108 2S 0.01672 0.00039 -0.12543 -0.00028 -0.07177 109 2PX 0.00493 0.00005 -0.01564 0.00007 0.06206 110 2PY -0.00007 0.03452 0.00043 -0.22517 0.00017 111 2PZ 0.03080 0.00010 -0.04163 -0.00021 -0.01867 112 3S 0.03720 -0.00122 0.46520 0.00149 0.66434 113 3PX -0.12309 -0.00068 0.11271 -0.00005 -0.01759 114 3PY -0.00046 0.28121 0.00148 -0.72595 0.00054 115 3PZ -0.34159 -0.00073 0.18397 -0.00010 -0.18282 116 4XX -0.09706 -0.00017 0.02623 0.00003 -0.03330 117 4YY 0.02013 0.00019 0.02673 0.00009 0.04153 118 4ZZ 0.08017 0.00001 -0.04823 -0.00007 -0.00095 119 4XY 0.00082 -0.21281 -0.00011 -0.06656 0.00001 120 4XZ -0.03041 -0.00009 0.04434 0.00011 -0.03231 121 4YZ 0.00089 -0.27192 -0.00037 0.09108 -0.00010 122 16 H 1S -0.02912 0.00000 -0.03789 -0.00017 -0.03847 123 2S -0.02221 -0.00007 -0.00258 -0.00026 -0.13429 124 17 H 1S 0.01703 0.00022 -0.03681 0.00000 -0.03032 125 2S 0.19120 0.00069 -0.23545 -0.00053 -0.00634 126 18 O 1S -0.00036 -0.00263 -0.00135 0.05078 0.01113 127 2S -0.04512 -0.00097 0.00609 0.82371 0.14821 128 2PX -0.08908 0.12749 -0.00085 -0.02285 -0.03656 129 2PY 0.02581 -0.04645 0.00115 0.19777 0.05584 130 2PZ -0.02748 -0.03000 0.04177 0.07315 -0.00282 131 3S 0.09325 -0.03047 -0.00189 -2.36808 -0.47421 132 3PX 0.27618 -0.39454 0.05231 0.04341 0.15507 133 3PY -0.10007 0.14638 -0.02683 -0.79144 -0.27327 134 3PZ 0.13982 0.07975 -0.17897 -0.16063 -0.03673 135 4XX -0.22280 -0.16344 0.08869 0.13958 0.05494 136 4YY 0.02344 -0.01339 -0.04567 0.39732 0.04805 137 4ZZ 0.15809 0.17008 -0.04351 0.10225 0.01048 138 4XY -0.08522 0.11705 0.01309 0.03640 -0.01814 139 4XZ -0.08437 -0.00756 0.03173 -0.15580 -0.03338 140 4YZ -0.12920 0.05731 0.06723 0.03049 0.01965 141 19 O 1S -0.00041 0.00267 -0.00118 -0.05073 0.01119 142 2S -0.04582 0.00106 0.00889 -0.82313 0.14919 143 2PX -0.08854 -0.12780 -0.00113 0.02263 -0.03660 144 2PY -0.02552 -0.04651 -0.00195 0.19770 -0.05607 145 2PZ -0.02722 0.02968 0.04221 -0.07291 -0.00271 146 3S 0.09564 0.02954 -0.00922 2.36592 -0.47690 147 3PX 0.27480 0.39484 0.05339 -0.04290 0.15528 148 3PY 0.09907 0.14676 0.02982 -0.79065 0.27428 149 3PZ 0.13908 -0.07820 -0.17984 0.15959 -0.03682 150 4XX -0.22397 0.16263 0.08939 -0.13887 0.05514 151 4YY 0.02299 0.01346 -0.04419 -0.39752 0.04858 152 4ZZ 0.15910 -0.16917 -0.04353 -0.10224 0.01048 153 4XY 0.08423 0.11744 -0.01305 0.03633 0.01812 154 4XZ -0.08438 0.00735 0.03111 0.15592 -0.03356 155 4YZ 0.12838 0.05794 -0.06721 0.02975 -0.01965 156 20 C 1S -0.00380 -0.01663 0.00719 -0.02112 -0.00047 157 2S 0.00421 0.08725 0.14073 -0.09052 0.17234 158 2PX -0.01536 0.10425 0.06926 0.00608 0.07973 159 2PY 0.03608 0.01777 -0.00610 -0.03418 0.05617 160 2PZ 0.01481 0.08292 0.02841 -0.02021 0.02923 161 3S -0.11337 0.19154 -0.34418 -0.74631 -0.30747 162 3PX 0.06508 -0.02081 -0.08337 0.98290 -0.21302 163 3PY -0.12052 -0.27878 -0.10040 0.90097 -0.22907 164 3PZ -0.07321 -0.57196 -0.02732 -0.70200 0.03687 165 4XX 0.21517 -0.10652 -0.09940 -0.02366 -0.07296 166 4YY -0.00050 -0.00419 0.03970 -0.00393 0.03298 167 4ZZ -0.22878 0.06448 0.04330 -0.06328 0.00141 168 4XY -0.14688 -0.01673 0.06071 0.00389 -0.02552 169 4XZ 0.02639 -0.04667 -0.02056 -0.01965 -0.01802 170 4YZ -0.19408 0.04267 0.07841 0.04868 -0.01805 171 21 H 1S -0.01346 -0.10333 0.05928 -0.24352 0.04619 172 2S 0.03347 -0.14322 0.06992 -0.37951 0.11096 173 22 C 1S -0.00389 0.01654 0.00712 0.02109 -0.00050 174 2S 0.00317 -0.08874 0.13951 0.09061 0.17169 175 2PX -0.01526 -0.10470 0.06892 -0.00584 0.07954 176 2PY -0.03596 0.01751 0.00621 -0.03445 -0.05608 177 2PZ 0.01486 -0.08315 0.02785 0.02011 0.02904 178 3S -0.10811 -0.18900 -0.34419 0.74586 -0.30701 179 3PX 0.06392 0.02090 -0.08060 -0.98375 -0.21157 180 3PY 0.12230 -0.27878 0.09853 0.90159 0.22815 181 3PZ -0.07467 0.57263 -0.02695 0.70350 0.03660 182 4XX 0.21478 0.10748 -0.09939 0.02280 -0.07298 183 4YY -0.00084 0.00383 0.03983 0.00397 0.03294 184 4ZZ -0.22817 -0.06510 0.04299 0.06391 0.00137 185 4XY 0.14686 -0.01567 -0.06078 0.00427 0.02553 186 4XZ 0.02647 0.04700 -0.02038 0.01961 -0.01792 187 4YZ 0.19390 0.04354 -0.07855 0.04863 0.01798 188 23 H 1S -0.01395 0.10315 0.05881 0.24379 0.04591 189 2S 0.03274 0.14334 0.06971 0.38045 0.11059 126 127 128 129 130 V V V V V Eigenvalues -- 1.58530 1.63997 1.66108 1.72040 1.72342 1 1 C 1S -0.06585 0.00889 0.02094 -0.00385 -0.00647 2 2S -0.86122 0.21335 0.24375 0.00407 -0.14050 3 2PX 0.12191 -0.04615 -0.02973 -0.01766 -0.00277 4 2PY -0.03400 -0.05604 -0.01753 -0.01677 0.04936 5 2PZ 0.06044 -0.11499 -0.03250 0.08979 -0.03322 6 3S 2.89453 0.69849 -0.02509 0.21815 0.44479 7 3PX -0.56259 0.18141 0.19399 -0.07407 -0.04801 8 3PY 0.24739 -0.40025 -0.29704 -0.31860 -0.55570 9 3PZ 0.09236 0.11799 0.17438 0.12142 -0.11966 10 4XX 0.01492 0.21308 0.09825 0.05783 0.09083 11 4YY -0.05883 -0.01224 0.03548 -0.02513 -0.08376 12 4ZZ -0.01501 -0.20045 -0.09855 -0.01122 0.00695 13 4XY -0.13121 -0.18200 -0.08501 -0.04384 -0.01980 14 4XZ 0.08605 -0.04661 0.01099 0.09304 0.04511 15 4YZ -0.10437 -0.21133 -0.09644 0.16228 -0.01454 16 2 H 1S -0.40078 -0.01153 0.04632 0.09660 0.09009 17 2S -0.42945 0.12535 0.12467 0.09131 0.24590 18 3 C 1S 0.00886 0.01618 0.01320 0.00190 0.00710 19 2S 0.08478 0.44095 0.29802 0.04321 0.01816 20 2PX 0.01926 -0.14531 -0.08137 -0.00703 0.00710 21 2PY 0.03672 -0.02999 0.00639 -0.10129 -0.02871 22 2PZ -0.01443 0.03088 0.01756 -0.01934 -0.04796 23 3S -0.58719 -1.82004 -1.23518 0.06568 -0.30088 24 3PX 0.23022 1.08869 0.48724 0.07017 0.19553 25 3PY -0.24867 0.85187 0.67283 0.29206 0.08278 26 3PZ -0.11455 -1.25510 -0.61078 -0.08966 -0.08192 27 4XX -0.04526 -0.24369 -0.08657 -0.01965 -0.17753 28 4YY 0.03290 0.01230 -0.00092 -0.09004 0.00094 29 4ZZ 0.04328 0.20692 0.08536 0.12262 0.20119 30 4XY 0.07921 -0.01594 0.01735 -0.12221 -0.03028 31 4XZ -0.03933 -0.06679 -0.03829 0.04749 0.02507 32 4YZ -0.04055 0.09582 0.05284 -0.01513 -0.00566 33 4 C 1S 0.00885 -0.01620 -0.01321 0.00191 0.00714 34 2S 0.08444 -0.44109 -0.29819 0.04346 0.01828 35 2PX 0.01953 0.14527 0.08144 -0.00711 0.00735 36 2PY -0.03685 -0.02990 0.00638 0.10123 0.02878 37 2PZ -0.01440 -0.03081 -0.01760 -0.01927 -0.04809 38 3S -0.58740 1.82170 1.23537 0.06376 -0.30275 39 3PX 0.22895 -1.08985 -0.48787 0.07095 0.19629 40 3PY 0.24827 0.85055 0.67266 -0.29245 -0.08263 41 3PZ -0.11349 1.25641 0.61161 -0.09068 -0.08265 42 4XX -0.04467 0.24397 0.08668 -0.01972 -0.17727 43 4YY 0.03276 -0.01257 0.00078 -0.09000 0.00087 44 4ZZ 0.04288 -0.20699 -0.08532 0.12264 0.20086 45 4XY -0.07931 -0.01578 0.01729 0.12217 0.03031 46 4XZ -0.03924 0.06666 0.03823 0.04758 0.02482 47 4YZ 0.04071 0.09564 0.05279 0.01499 0.00568 48 5 C 1S -0.06585 -0.00873 -0.02091 -0.00390 -0.00645 49 2S -0.86173 -0.21136 -0.24333 0.00365 -0.14030 50 2PX 0.12206 0.04593 0.02971 -0.01772 -0.00259 51 2PY 0.03377 -0.05601 -0.01748 0.01670 -0.04963 52 2PZ 0.06061 0.11501 0.03251 0.08988 -0.03372 53 3S 2.89462 -0.70546 0.02380 0.22121 0.44112 54 3PX -0.56282 -0.18015 -0.19349 -0.07413 -0.04649 55 3PY -0.24636 -0.40135 -0.29769 0.31954 0.55591 56 3PZ 0.09279 -0.11862 -0.17471 0.12219 -0.12140 57 4XX 0.01440 -0.21286 -0.09821 0.05783 0.09046 58 4YY -0.05879 0.01249 -0.03543 -0.02486 -0.08380 59 4ZZ -0.01444 0.20012 0.09841 -0.01146 0.00705 60 4XY 0.13090 -0.18239 -0.08505 0.04382 0.02017 61 4XZ 0.08640 0.04651 -0.01106 0.09322 0.04448 62 4YZ 0.10385 -0.21163 -0.09649 -0.16219 0.01415 63 6 H 1S -0.40045 0.01224 -0.04629 0.09644 0.09048 64 2S -0.42923 -0.12517 -0.12486 0.09144 0.24636 65 7 C 1S 0.02590 0.00195 0.01454 0.01470 0.00468 66 2S 0.33600 0.04629 0.26383 0.19214 0.08291 67 2PX -0.02973 -0.06839 -0.04875 -0.04071 0.00046 68 2PY 0.00501 -0.00550 0.01056 0.06965 -0.05008 69 2PZ 0.05335 -0.03436 -0.02610 -0.06457 -0.05646 70 3S -1.44840 -0.34952 -0.95023 -0.57832 -0.14100 71 3PX -0.02032 0.41022 0.21837 0.11544 -0.01586 72 3PY -0.48950 0.21009 0.30377 -0.12743 0.17588 73 3PZ 0.32236 0.20081 0.00195 0.25105 0.19387 74 4XX -0.03718 0.00064 -0.00068 -0.04667 0.08736 75 4YY 0.01464 -0.02186 -0.01100 0.20196 0.04847 76 4ZZ 0.03359 0.01306 0.01306 -0.13469 -0.14508 77 4XY 0.00077 -0.05654 -0.00553 -0.04712 0.05511 78 4XZ -0.12916 -0.07499 -0.04117 0.07546 0.04369 79 4YZ 0.21134 0.06627 0.06011 0.10477 -0.20591 80 8 H 1S 0.10235 0.11408 0.05521 0.01416 0.05497 81 2S 0.14280 0.01876 0.21796 0.17095 -0.08386 82 9 H 1S 0.13081 -0.04104 0.04372 0.00985 0.03442 83 2S 0.13291 -0.18502 -0.02280 -0.03862 -0.05481 84 10 C 1S 0.02591 -0.00203 -0.01454 0.01480 0.00427 85 2S 0.33619 -0.04698 -0.26365 0.19341 0.07769 86 2PX -0.02963 0.06844 0.04870 -0.04067 0.00054 87 2PY -0.00507 -0.00566 0.01059 -0.06969 0.05032 88 2PZ 0.05333 0.03419 0.02595 -0.06466 -0.05595 89 3S -1.44975 0.35300 0.95059 -0.58360 -0.12280 90 3PX -0.02174 -0.40988 -0.21825 0.11495 -0.01591 91 3PY 0.48932 0.20941 0.30359 0.12643 -0.17275 92 3PZ 0.32304 -0.20178 -0.00188 0.25194 0.19151 93 4XX -0.03700 -0.00067 0.00060 -0.04666 0.08725 94 4YY 0.01492 0.02176 0.01095 0.20206 0.04833 95 4ZZ 0.03314 -0.01293 -0.01294 -0.13474 -0.14500 96 4XY -0.00085 -0.05655 -0.00547 0.04702 -0.05508 97 4XZ -0.12905 0.07523 0.04125 0.07549 0.04417 98 4YZ -0.21133 0.06649 0.06032 -0.10466 0.20659 99 11 H 1S 0.10226 -0.11442 -0.05519 0.01447 0.05356 100 2S 0.14248 -0.01875 -0.21787 0.17119 -0.08486 101 12 H 1S 0.13100 0.04064 -0.04368 0.01021 0.03303 102 2S 0.13317 0.18478 0.02268 -0.03832 -0.05573 103 13 H 1S -0.02230 -0.27142 -0.14169 -0.03450 -0.03719 104 2S 0.01956 -0.52875 -0.24179 -0.09437 -0.03968 105 14 H 1S -0.02204 0.27164 0.14182 -0.03458 -0.03734 106 2S 0.02000 0.52895 0.24206 -0.09458 -0.03985 107 15 C 1S -0.04134 0.00004 0.00003 -0.05875 -0.02100 108 2S -0.49560 0.00035 0.00035 -0.84794 -0.19304 109 2PX -0.01188 0.00001 0.00003 0.02822 0.06420 110 2PY 0.00010 -0.01588 -0.08177 0.00004 0.00020 111 2PZ -0.09204 0.00013 -0.00009 -0.07627 -0.13581 112 3S 2.24396 -0.00185 -0.00104 3.65045 1.54781 113 3PX 0.26803 -0.00035 -0.00015 0.60569 0.19892 114 3PY 0.00015 0.03205 -0.23345 0.00027 0.00034 115 3PZ -0.11172 -0.00020 0.00021 -0.75970 0.12196 116 4XX 0.02134 -0.00002 -0.00004 -0.00328 -0.11161 117 4YY 0.05039 -0.00006 0.00002 0.14465 0.22907 118 4ZZ -0.03714 0.00004 0.00005 -0.11948 -0.09298 119 4XY 0.00010 -0.03198 0.10538 0.00004 0.00002 120 4XZ 0.01880 -0.00015 0.00012 -0.19474 0.22953 121 4YZ 0.00010 -0.04286 0.13026 0.00011 0.00009 122 16 H 1S -0.23764 0.00018 0.00011 -0.28649 -0.09366 123 2S -0.17553 0.00005 0.00012 -0.31715 -0.09793 124 17 H 1S -0.18738 0.00023 0.00011 -0.12913 -0.17550 125 2S -0.33596 0.00040 0.00000 -0.33602 -0.26856 126 18 O 1S -0.00353 0.02180 -0.00011 0.05702 -0.00427 127 2S -0.06697 0.45308 -0.05889 0.82023 -0.00021 128 2PX -0.13685 0.07086 -0.01639 -0.03145 -0.04586 129 2PY 0.08829 0.05006 -0.02750 0.08034 0.15049 130 2PZ 0.12577 -0.05592 0.10630 -0.02318 0.07644 131 3S 0.23647 -1.24158 0.04344 -2.74956 0.12522 132 3PX 0.73387 -0.36086 0.25255 0.20461 0.55103 133 3PY -0.42510 -0.15248 -0.05205 -0.90254 -0.47176 134 3PZ -0.60160 0.22993 -0.24466 -0.13055 -0.58260 135 4XX 0.00886 0.20396 -0.27242 0.14545 0.00128 136 4YY -0.08098 0.11489 0.10939 0.38150 -0.10713 137 4ZZ 0.02450 -0.01770 0.14043 0.03775 0.11356 138 4XY 0.01820 0.13361 -0.15310 0.03972 -0.14819 139 4XZ 0.05815 -0.11013 -0.01015 -0.24346 0.08413 140 4YZ 0.08771 0.15806 -0.29311 0.07083 0.05518 141 19 O 1S -0.00353 -0.02177 0.00013 0.05703 -0.00427 142 2S -0.06684 -0.45269 0.05888 0.82058 -0.00071 143 2PX -0.13678 -0.07068 0.01637 -0.03143 -0.04597 144 2PY -0.08847 0.05024 -0.02745 -0.08042 -0.15025 145 2PZ 0.12584 0.05566 -0.10632 -0.02329 0.07641 146 3S 0.23626 1.24007 -0.04384 -2.75038 0.12586 147 3PX 0.73386 0.35949 -0.25298 0.20432 0.55173 148 3PY 0.42596 -0.15298 -0.05214 0.90282 0.47202 149 3PZ -0.60161 -0.22850 0.24493 -0.12969 -0.58308 150 4XX 0.00866 -0.20407 0.27256 0.14570 0.00082 151 4YY -0.08084 -0.11471 -0.10923 0.38163 -0.10669 152 4ZZ 0.02462 0.01787 -0.14064 0.03758 0.11337 153 4XY -0.01814 0.13344 -0.15288 -0.03973 0.14814 154 4XZ 0.05813 0.10989 0.01014 -0.24358 0.08494 155 4YZ -0.08771 0.15813 -0.29313 -0.07076 -0.05494 156 20 C 1S 0.04040 -0.01152 -0.02969 0.00046 0.02809 157 2S 0.60405 -0.17821 -0.43785 -0.06693 0.23589 158 2PX 0.05252 -0.02990 -0.15245 -0.04976 0.06282 159 2PY 0.06562 0.02326 -0.05140 0.06861 0.02182 160 2PZ 0.00411 0.03319 -0.03689 -0.00714 0.05289 161 3S -1.95038 0.16160 1.51297 0.28015 -1.27653 162 3PX 0.02056 0.73193 0.44894 -0.16488 0.11213 163 3PY -0.80201 -0.35630 0.20330 -0.05373 -0.70104 164 3PZ -0.31327 -0.42055 -0.50416 0.12484 0.00363 165 4XX -0.13135 0.09440 -0.25039 0.00422 0.10748 166 4YY 0.01168 -0.00608 -0.00883 0.02777 -0.02820 167 4ZZ 0.14537 -0.11830 0.23966 -0.03048 -0.02946 168 4XY -0.13901 0.06847 -0.04772 0.04705 0.33883 169 4XZ 0.05066 0.04507 -0.06138 -0.05672 0.19771 170 4YZ -0.14707 0.01640 0.15490 -0.03914 0.13468 171 21 H 1S 0.16775 -0.00445 -0.34660 -0.04194 0.33595 172 2S 0.33041 -0.10358 -0.44331 0.02753 0.31142 173 22 C 1S 0.04041 0.01141 0.02963 0.00047 0.02800 174 2S 0.60478 0.17691 0.43691 -0.06659 0.23528 175 2PX 0.05283 0.02975 0.15250 -0.04970 0.06288 176 2PY -0.06548 0.02327 -0.05161 -0.06865 -0.02133 177 2PZ 0.00403 -0.03326 0.03688 -0.00721 0.05318 178 3S -1.95344 -0.15692 -1.51154 0.27910 -1.27317 179 3PX 0.01951 -0.73200 -0.44969 -0.16488 0.11209 180 3PY 0.80030 -0.35836 0.20346 0.05395 0.69996 181 3PZ -0.31246 0.42089 0.50507 0.12520 0.00174 182 4XX -0.13160 -0.09444 0.25042 0.00425 0.10735 183 4YY 0.01143 0.00611 0.00858 0.02774 -0.02777 184 4ZZ 0.14582 0.11815 -0.23950 -0.03053 -0.02995 185 4XY 0.13915 0.06868 -0.04758 -0.04709 -0.33860 186 4XZ 0.05069 -0.04534 0.06134 -0.05673 0.19704 187 4YZ 0.14716 0.01645 0.15470 0.03919 -0.13490 188 23 H 1S 0.16792 0.00378 0.34691 -0.04177 0.33523 189 2S 0.33053 0.10286 0.44361 0.02795 0.30972 131 132 133 134 135 V V V V V Eigenvalues -- 1.75845 1.77090 1.79420 1.86000 1.87774 1 1 C 1S -0.02082 0.00895 0.01307 -0.01184 -0.00022 2 2S -0.21944 -0.15009 0.42533 0.03001 -0.08210 3 2PX -0.01536 0.10634 -0.05171 -0.04978 0.09422 4 2PY -0.08147 0.01637 -0.17807 -0.05551 -0.03163 5 2PZ 0.16332 -0.16036 0.07962 0.02019 -0.01108 6 3S 1.44148 0.16612 -1.04309 0.80787 0.31281 7 3PX -0.50956 -0.19335 -0.05086 0.53078 -0.05522 8 3PY -0.00027 -0.12697 1.24065 -0.64249 -0.40184 9 3PZ 0.64757 0.22902 -0.24858 0.03725 -0.19198 10 4XX 0.03772 0.00098 0.03387 0.00850 0.15823 11 4YY -0.00252 -0.04548 -0.07299 -0.12205 -0.12160 12 4ZZ 0.01903 0.08834 0.02369 0.11656 0.04487 13 4XY 0.13144 0.12417 0.15887 -0.36439 0.14612 14 4XZ 0.14272 -0.03963 0.01927 0.33685 0.15177 15 4YZ -0.03591 -0.24423 0.06015 0.09697 0.01450 16 2 H 1S -0.13495 0.06207 -0.09426 0.13446 0.14751 17 2S -0.17896 -0.00710 -0.38268 0.15231 0.13267 18 3 C 1S -0.01126 0.00162 0.00062 0.01331 0.01744 19 2S -0.12887 -0.04600 0.03927 -0.04283 0.13369 20 2PX -0.01433 -0.02879 -0.06882 0.03661 -0.04037 21 2PY 0.00478 0.10439 0.07951 0.10500 -0.01555 22 2PZ 0.02009 0.05758 0.12898 -0.06124 0.05695 23 3S 0.66560 0.03632 0.15279 -1.12790 -0.49936 24 3PX -0.42361 0.01530 -0.38276 0.36547 0.20839 25 3PY -0.19148 -0.11957 -0.49110 0.44230 -0.04741 26 3PZ 0.38766 -0.05158 0.43242 -0.50605 -0.14795 27 4XX 0.00237 -0.02480 0.17810 -0.03267 0.00824 28 4YY 0.01893 0.17846 -0.02457 -0.12608 0.01579 29 4ZZ 0.02418 -0.15705 -0.15869 0.13251 0.04040 30 4XY 0.03993 0.08694 0.00656 0.05169 0.00669 31 4XZ 0.11800 0.10975 0.22731 -0.01493 0.28997 32 4YZ 0.01844 -0.01895 0.20121 0.00352 0.00635 33 4 C 1S 0.01124 0.00160 0.00062 -0.01334 0.01747 34 2S 0.12849 -0.04627 0.03933 0.04273 0.13336 35 2PX 0.01427 -0.02876 -0.06885 -0.03677 -0.04014 36 2PY 0.00447 -0.10437 -0.07977 0.10479 0.01497 37 2PZ -0.01988 0.05752 0.12899 0.06135 0.05685 38 3S -0.66468 0.03814 0.15167 1.12918 -0.50251 39 3PX 0.42249 0.01436 -0.38232 -0.36618 0.20961 40 3PY -0.18964 0.12081 0.49034 0.44224 0.04640 41 3PZ -0.38675 -0.05030 0.43199 0.50713 -0.15069 42 4XX -0.00171 -0.02471 0.17805 0.03262 0.00868 43 4YY -0.01882 0.17848 -0.02442 0.12604 0.01555 44 4ZZ -0.02498 -0.15706 -0.15877 -0.13246 0.04016 45 4XY 0.03987 -0.08710 -0.00672 0.05164 -0.00741 46 4XZ -0.11758 0.10983 0.22742 0.01496 0.28949 47 4YZ 0.01836 0.01918 -0.20102 0.00371 -0.00616 48 5 C 1S 0.02084 0.00894 0.01303 0.01185 -0.00030 49 2S 0.21989 -0.15017 0.42478 -0.02917 -0.08271 50 2PX 0.01567 0.10628 -0.05176 0.04973 0.09414 51 2PY -0.08091 -0.01615 0.17795 -0.05527 0.03098 52 2PZ -0.16312 -0.16017 0.07983 -0.02018 -0.01133 53 3S -1.44317 0.16628 -1.04001 -0.81024 0.31510 54 3PX 0.50939 -0.19366 -0.05043 -0.53068 -0.05401 55 3PY -0.00316 0.12628 -1.23956 -0.64497 0.40491 56 3PZ -0.64796 0.22918 -0.24881 -0.03780 -0.19180 57 4XX -0.03786 0.00110 0.03391 -0.00838 0.15811 58 4YY 0.00275 -0.04593 -0.07292 0.12200 -0.12047 59 4ZZ -0.01904 0.08867 0.02363 -0.11677 0.04388 60 4XY 0.13104 -0.12442 -0.15850 -0.36423 -0.14590 61 4XZ -0.14264 -0.03981 0.01965 -0.33711 0.15178 62 4YZ -0.03597 0.24419 -0.06002 0.09706 -0.01529 63 6 H 1S 0.13448 0.06203 -0.09449 -0.13488 0.14702 64 2S 0.17750 -0.00733 -0.38261 -0.15304 0.13398 65 7 C 1S 0.12517 -0.00040 -0.00851 0.00078 -0.00954 66 2S 1.56344 0.14080 -0.14228 0.27135 -0.08458 67 2PX -0.02239 -0.05750 -0.02218 0.12187 -0.03198 68 2PY 0.06215 -0.22724 0.09245 -0.00447 -0.05451 69 2PZ -0.12553 0.09405 0.00638 -0.05129 0.02294 70 3S -5.60372 -0.22231 0.62040 -0.87269 0.29126 71 3PX 0.03129 0.14679 0.25695 -1.41156 0.03018 72 3PY 0.91648 0.24876 -0.20194 0.29245 0.23030 73 3PZ 0.81656 0.02732 -0.31839 0.05434 0.08161 74 4XX 0.02053 0.10456 -0.10933 0.23028 0.11871 75 4YY -0.02777 -0.30976 -0.03457 0.03641 -0.07188 76 4ZZ 0.05539 0.19215 0.16345 -0.28327 -0.03563 77 4XY 0.00583 0.11460 -0.01434 0.26247 -0.02182 78 4XZ -0.08592 -0.09071 -0.10684 0.01429 0.06898 79 4YZ 0.13290 -0.16778 0.36391 -0.03439 -0.02354 80 8 H 1S 0.43464 0.00247 -0.03721 -0.28159 -0.05678 81 2S 0.33051 0.06376 0.15424 -0.34547 -0.13370 82 9 H 1S 0.40219 -0.04116 -0.08485 0.20813 -0.09605 83 2S 0.24827 -0.03885 -0.04010 0.39238 -0.06905 84 10 C 1S -0.12519 -0.00031 -0.00840 -0.00080 -0.00974 85 2S -1.56382 0.14187 -0.14096 -0.27168 -0.08636 86 2PX 0.02236 -0.05761 -0.02206 -0.12189 -0.03175 87 2PY 0.06189 0.22715 -0.09260 -0.00477 0.05432 88 2PZ 0.12575 0.09410 0.00633 0.05127 0.02303 89 3S 5.60504 -0.22585 0.61496 0.87366 0.29680 90 3PX -0.03080 0.14695 0.25570 1.41175 0.02861 91 3PY 0.91760 -0.24959 0.20142 0.29328 -0.22887 92 3PZ -0.81688 0.02759 -0.31773 -0.05462 0.08098 93 4XX -0.02101 0.10456 -0.10906 -0.23082 0.11871 94 4YY 0.02746 -0.31001 -0.03424 -0.03619 -0.07176 95 4ZZ -0.05454 0.19241 0.16289 0.28355 -0.03573 96 4XY 0.00576 -0.11438 0.01415 0.26261 0.02218 97 4XZ 0.08575 -0.09082 -0.10714 -0.01468 0.06960 98 4YZ 0.13198 0.16733 -0.36436 -0.03519 0.02305 99 11 H 1S -0.43473 0.00283 -0.03718 0.28156 -0.05754 100 2S -0.33024 0.06394 0.15433 0.34567 -0.13466 101 12 H 1S -0.40246 -0.04087 -0.08434 -0.20802 -0.09671 102 2S -0.24815 -0.03873 -0.03932 -0.39228 -0.06878 103 13 H 1S 0.12163 0.05652 0.39246 -0.13902 0.12629 104 2S 0.17774 -0.00018 0.22496 -0.18590 -0.04215 105 14 H 1S -0.12096 0.05690 0.39227 0.13910 0.12534 106 2S -0.17711 0.00038 0.22470 0.18618 -0.04289 107 15 C 1S -0.00001 -0.02973 0.01145 -0.00001 -0.03006 108 2S -0.00038 -0.45818 0.14936 0.00006 -0.28435 109 2PX -0.00019 -0.02926 0.09247 0.00012 -0.07290 110 2PY 0.10018 0.00003 -0.00007 -0.01876 -0.00032 111 2PZ 0.00022 -0.06257 -0.04582 -0.00002 0.02803 112 3S -0.00008 1.87538 0.00916 0.00044 0.93773 113 3PX 0.00022 0.31855 -0.12456 -0.00011 0.72042 114 3PY 0.19501 0.00015 -0.00019 0.01359 -0.00094 115 3PZ -0.00067 -0.47231 0.13236 -0.00008 0.04966 116 4XX 0.00028 0.03871 -0.15273 -0.00008 0.15397 117 4YY -0.00040 0.15480 0.19588 0.00007 -0.39642 118 4ZZ 0.00011 -0.17925 -0.04503 -0.00001 0.27183 119 4XY 0.09819 -0.00003 -0.00011 -0.03600 -0.00003 120 4XZ -0.00049 -0.05059 0.12551 0.00000 -0.20797 121 4YZ 0.00620 0.00015 0.00012 -0.06819 0.00017 122 16 H 1S -0.00012 -0.20676 0.07907 0.00000 -0.03307 123 2S 0.00005 -0.13978 -0.06793 -0.00016 0.20133 124 17 H 1S 0.00015 -0.00296 0.01389 -0.00006 -0.36273 125 2S 0.00029 -0.09460 -0.09024 -0.00003 -0.08655 126 18 O 1S -0.01603 0.02677 0.00080 0.00053 0.00946 127 2S -0.12727 0.43327 0.07345 -0.01528 0.12941 128 2PX 0.01725 -0.01188 0.05332 -0.01829 -0.00243 129 2PY 0.04188 0.02605 0.06279 -0.00824 0.03803 130 2PZ 0.02550 -0.01220 0.00894 -0.00857 0.05827 131 3S 0.74828 -1.41823 -0.10939 -0.04118 -0.41864 132 3PX 0.01939 0.14165 0.02418 -0.00803 -0.09642 133 3PY 0.13163 -0.46445 -0.19573 -0.00568 -0.16402 134 3PZ 0.02697 -0.09705 -0.16005 0.01400 -0.09739 135 4XX 0.00926 0.05152 -0.01727 0.02098 0.00694 136 4YY -0.15998 0.18216 -0.03376 -0.01747 0.08757 137 4ZZ 0.01559 0.03315 0.09929 -0.00394 0.00819 138 4XY -0.02304 0.06680 -0.12536 -0.00442 -0.02667 139 4XZ -0.13677 -0.16394 -0.01437 0.05713 0.08034 140 4YZ 0.05556 0.10434 -0.00222 -0.01784 -0.15748 141 19 O 1S 0.01608 0.02677 0.00076 -0.00052 0.00932 142 2S 0.12805 0.43337 0.07269 0.01563 0.12989 143 2PX -0.01711 -0.01186 0.05323 0.01838 -0.00199 144 2PY 0.04233 -0.02609 -0.06268 -0.00835 -0.03996 145 2PZ -0.02571 -0.01218 0.00889 0.00859 0.05863 146 3S -0.75111 -1.41809 -0.10700 0.04045 -0.41752 147 3PX -0.02080 0.14159 0.02456 0.00806 -0.09767 148 3PY 0.13093 0.46452 0.19523 -0.00529 0.16665 149 3PZ -0.02535 -0.09673 -0.16000 -0.01421 -0.09834 150 4XX -0.00932 0.05158 -0.01734 -0.02091 0.00756 151 4YY 0.16065 0.18228 -0.03407 0.01759 0.08355 152 4ZZ -0.01576 0.03300 0.09916 0.00394 0.01115 153 4XY -0.02379 -0.06681 0.12540 -0.00434 0.02886 154 4XZ 0.13623 -0.16409 -0.01416 -0.05709 0.07863 155 4YZ 0.05586 -0.10429 0.00212 -0.01780 0.15632 156 20 C 1S 0.00437 0.00093 -0.01067 0.00721 0.01819 157 2S -0.02492 -0.01294 -0.11703 0.15403 0.34247 158 2PX -0.00485 0.01366 0.05854 0.03449 -0.09241 159 2PY 0.10183 0.04657 0.07238 -0.00385 0.01982 160 2PZ -0.09584 -0.03137 -0.02688 0.01809 0.19958 161 3S 0.55969 0.02118 -0.05693 -0.62431 -0.43468 162 3PX -0.66949 -0.11297 0.00012 0.02044 0.01894 163 3PY -0.83758 -0.08698 -0.39823 0.30336 -0.01400 164 3PZ 0.98655 0.07724 0.28647 -0.09396 -0.18166 165 4XX -0.00628 0.01895 0.05968 0.02000 -0.08663 166 4YY -0.01836 0.02057 -0.03285 -0.00569 0.11488 167 4ZZ 0.08133 -0.05426 -0.03538 -0.03298 -0.06595 168 4XY 0.10560 0.07357 0.16389 -0.04389 -0.20581 169 4XZ 0.09103 -0.07375 0.11055 0.00138 0.13826 170 4YZ -0.02639 -0.05048 -0.00512 -0.04275 0.26404 171 21 H 1S 0.17682 -0.04780 0.09530 0.00887 0.26246 172 2S 0.60073 0.10145 0.21655 -0.01299 -0.08075 173 22 C 1S -0.00442 0.00093 -0.01067 -0.00721 0.01811 174 2S 0.02468 -0.01282 -0.11741 -0.15400 0.34180 175 2PX 0.00462 0.01371 0.05846 -0.03458 -0.09230 176 2PY 0.10176 -0.04660 -0.07243 -0.00377 -0.02172 177 2PZ 0.09576 -0.03148 -0.02699 -0.01812 0.19971 178 3S -0.55661 0.02144 -0.05443 0.62445 -0.43752 179 3PX 0.66915 -0.11352 -0.00127 -0.02012 0.01728 180 3PY -0.83894 0.08770 0.39952 0.30331 0.00784 181 3PZ -0.98737 0.07824 0.28788 0.09444 -0.18729 182 4XX 0.00593 0.01892 0.05980 -0.01978 -0.08683 183 4YY 0.01872 0.02053 -0.03285 0.00545 0.11478 184 4ZZ -0.08156 -0.05417 -0.03543 0.03318 -0.06589 185 4XY 0.10673 -0.07355 -0.16401 -0.04397 0.20323 186 4XZ -0.09160 -0.07372 0.11054 -0.00103 0.13650 187 4YZ -0.02583 0.05052 0.00511 -0.04266 -0.26323 188 23 H 1S -0.17786 -0.04766 0.09551 -0.00889 0.25932 189 2S -0.60171 0.10210 0.21715 0.01307 -0.08338 136 137 138 139 140 V V V V V Eigenvalues -- 1.88529 1.90843 1.93559 1.95824 1.97649 1 1 C 1S -0.00093 0.00086 -0.00043 -0.02241 0.00850 2 2S 0.06184 -0.07446 -0.00328 -0.45057 -0.14157 3 2PX -0.01997 -0.03823 0.06477 0.04123 -0.10335 4 2PY 0.06494 -0.02078 -0.06634 0.15529 0.12449 5 2PZ -0.04873 -0.01929 0.02249 -0.05134 0.06924 6 3S -0.26908 -0.14467 0.11142 1.31390 -0.14371 7 3PX 0.18341 -0.20329 -0.21430 0.07923 0.23919 8 3PY -0.21717 0.34636 -0.24133 0.16878 -0.17760 9 3PZ -0.03450 0.25679 -0.17248 0.13906 -0.16027 10 4XX -0.03730 -0.09759 0.18797 -0.25730 -0.00303 11 4YY 0.10480 -0.03038 -0.08206 0.40704 0.00131 12 4ZZ -0.08154 0.07808 -0.04201 -0.09335 -0.03772 13 4XY -0.04858 0.01409 0.29690 -0.13400 -0.06879 14 4XZ -0.01226 -0.25152 0.00992 0.11393 -0.09544 15 4YZ 0.07515 -0.04724 0.10380 -0.15421 0.06276 16 2 H 1S -0.00666 -0.01023 0.16457 -0.51559 0.04146 17 2S 0.15178 -0.14789 0.07194 -0.05845 0.06057 18 3 C 1S 0.00138 -0.01174 0.00807 0.00057 0.00030 19 2S -0.06018 -0.33225 -0.05917 0.08553 0.04651 20 2PX 0.03071 0.04522 -0.02109 -0.05793 -0.01272 21 2PY 0.04169 0.10060 0.08203 0.17740 -0.07750 22 2PZ -0.02329 0.00534 0.01669 0.05963 0.00757 23 3S -0.14070 0.61170 -0.13622 -0.17876 -0.20392 24 3PX 0.05730 -0.25400 0.13836 0.34564 -0.05881 25 3PY 0.15330 -0.10540 -0.10843 -0.33924 0.04893 26 3PZ -0.19432 0.21481 -0.02299 -0.46816 0.09406 27 4XX 0.01925 -0.15543 -0.20999 0.10466 0.10972 28 4YY -0.03072 0.21547 0.20249 -0.01481 -0.12333 29 4ZZ -0.00098 -0.14538 0.00756 -0.05822 0.00002 30 4XY 0.03811 -0.03251 0.01358 0.09663 -0.19625 31 4XZ -0.06111 -0.12779 0.14364 -0.11571 -0.04871 32 4YZ -0.01244 0.14879 0.00702 -0.15031 0.20386 33 4 C 1S -0.00120 -0.01177 0.00810 -0.00052 0.00030 34 2S 0.06202 -0.33230 -0.05934 -0.08499 0.04711 35 2PX -0.03116 0.04522 -0.02094 0.05778 -0.01287 36 2PY 0.04204 -0.10016 -0.08236 0.17764 0.07809 37 2PZ 0.02379 0.00532 0.01654 -0.05951 0.00773 38 3S 0.13504 0.61342 -0.13800 0.17700 -0.20567 39 3PX -0.05490 -0.25507 0.13924 -0.34495 -0.05894 40 3PY 0.15312 0.10488 0.10899 -0.33945 -0.05069 41 3PZ 0.19251 0.21616 -0.02401 0.46751 0.09429 42 4XX -0.01896 -0.15574 -0.20975 -0.10442 0.10916 43 4YY 0.03052 0.21578 0.20236 0.01483 -0.12277 44 4ZZ 0.00159 -0.14540 0.00749 0.05810 -0.00004 45 4XY 0.03805 0.03280 -0.01437 0.09657 0.19695 46 4XZ 0.06397 -0.12738 0.14346 0.11657 -0.04795 47 4YZ -0.01222 -0.14865 -0.00693 -0.15019 -0.20423 48 5 C 1S 0.00092 0.00094 -0.00053 0.02235 0.00859 49 2S -0.06261 -0.07338 -0.00493 0.45021 -0.14007 50 2PX 0.02079 -0.03837 0.06493 -0.04116 -0.10349 51 2PY 0.06511 0.02111 0.06619 0.15541 -0.12422 52 2PZ 0.04864 -0.01929 0.02279 0.05144 0.06898 53 3S 0.27286 -0.14804 0.11718 -1.31159 -0.14759 54 3PX -0.18340 -0.20305 -0.21500 -0.07908 0.23999 55 3PY -0.21245 -0.34716 0.24241 0.16935 0.17903 56 3PZ 0.03274 0.25721 -0.17284 -0.13909 -0.15986 57 4XX 0.03887 -0.09771 0.18865 0.25773 -0.00286 58 4YY -0.10603 -0.03126 -0.08162 -0.40721 0.00005 59 4ZZ 0.08199 0.07894 -0.04291 0.09318 -0.03689 60 4XY -0.04962 -0.01391 -0.29705 -0.13372 0.06851 61 4XZ 0.01400 -0.25172 0.00990 -0.11363 -0.09557 62 4YZ 0.07481 0.04752 -0.10445 -0.15476 -0.06238 63 6 H 1S 0.00809 -0.00937 0.16395 0.51564 0.04325 64 2S -0.15018 -0.14798 0.07176 0.05846 0.06104 65 7 C 1S -0.03188 0.03094 0.00553 0.00098 -0.01530 66 2S -0.31338 -0.12532 -0.24107 -0.14906 -0.04509 67 2PX 0.02969 -0.00910 0.06668 0.02867 0.05582 68 2PY 0.00243 0.08259 0.11083 0.10594 -0.05531 69 2PZ 0.01190 0.02283 0.01429 0.08716 0.03119 70 3S 1.12524 -0.29357 0.19047 0.13597 0.32620 71 3PX -0.19116 0.10212 0.10140 -0.51973 -0.16877 72 3PY -0.20999 -0.29270 -0.05754 -0.60633 0.18067 73 3PZ -0.16906 -0.03802 0.05699 -0.36444 -0.12802 74 4XX 0.01150 -0.29080 -0.00246 -0.07564 0.10315 75 4YY 0.02331 0.32152 0.22705 -0.05291 -0.18761 76 4ZZ -0.03309 -0.02348 -0.18631 0.16047 0.08942 77 4XY -0.01995 0.13174 0.24634 0.05135 0.00632 78 4XZ 0.06212 -0.21190 0.09417 -0.16587 0.05258 79 4YZ 0.00766 -0.04090 0.01587 0.30057 -0.02981 80 8 H 1S -0.12399 0.25369 0.17344 -0.12577 -0.08079 81 2S -0.13153 -0.00171 -0.06379 0.03174 -0.07946 82 9 H 1S -0.09113 0.22347 -0.12149 0.12707 -0.08418 83 2S 0.01267 -0.03384 -0.02095 0.28842 0.07788 84 10 C 1S 0.03177 0.03107 0.00552 -0.00096 -0.01523 85 2S 0.31305 -0.12441 -0.24040 0.14912 -0.04509 86 2PX -0.03002 -0.00923 0.06669 -0.02877 0.05568 87 2PY 0.00310 -0.08242 -0.11096 0.10601 0.05559 88 2PZ -0.01174 0.02290 0.01394 -0.08705 0.03151 89 3S -1.12313 -0.29713 0.18838 -0.13658 0.32480 90 3PX 0.19113 0.10227 0.10234 0.52009 -0.16854 91 3PY -0.21246 0.29121 0.05788 -0.60637 -0.18269 92 3PZ 0.17003 -0.03788 0.05873 0.36459 -0.12860 93 4XX -0.00998 -0.29063 -0.00249 0.07550 0.10334 94 4YY -0.02447 0.32135 0.22708 0.05260 -0.18776 95 4ZZ 0.03283 -0.02349 -0.18637 -0.15995 0.08936 96 4XY -0.01930 -0.13229 -0.24575 0.05127 -0.00706 97 4XZ -0.06118 -0.21242 0.09450 0.16627 0.05249 98 4YZ 0.00782 0.04155 -0.01591 0.30046 0.03049 99 11 H 1S 0.12307 0.25404 0.17382 0.12588 -0.08068 100 2S 0.13047 -0.00144 -0.06359 -0.03155 -0.07927 101 12 H 1S 0.09008 0.22393 -0.12177 -0.12730 -0.08402 102 2S -0.01323 -0.03383 -0.02121 -0.28857 0.07763 103 13 H 1S -0.10241 0.10216 0.07341 -0.19685 0.17347 104 2S -0.07123 0.01805 -0.02611 -0.03624 0.02167 105 14 H 1S 0.10335 0.10260 0.07315 0.19717 0.17408 106 2S 0.07070 0.01824 -0.02621 0.03619 0.02141 107 15 C 1S -0.00009 -0.01989 0.01311 0.00003 -0.02275 108 2S -0.00080 -0.21757 0.13180 0.00007 -0.06185 109 2PX -0.00031 -0.01859 -0.04907 -0.00004 0.00808 110 2PY 0.04607 -0.00009 0.00015 0.10167 -0.00107 111 2PZ 0.00017 -0.00154 -0.00205 0.00009 -0.03364 112 3S 0.00243 0.82903 -0.80704 -0.00065 0.47160 113 3PX 0.00275 0.40521 -0.51723 0.00031 -0.37602 114 3PY 0.19164 0.00009 -0.00001 -0.04646 0.00070 115 3PZ 0.00052 -0.04789 -0.11636 0.00043 -0.39625 116 4XX 0.00058 0.08979 0.10206 -0.00020 0.28115 117 4YY -0.00164 -0.16322 -0.01010 0.00008 -0.30416 118 4ZZ 0.00115 0.09538 -0.09598 0.00012 0.02595 119 4XY 0.05583 0.00006 -0.00009 -0.17048 0.00148 120 4XZ -0.00085 -0.10471 0.11033 -0.00011 0.07875 121 4YZ -0.10771 -0.00020 0.00017 0.09277 -0.00169 122 16 H 1S 0.00004 -0.05452 -0.13318 0.00035 -0.38120 123 2S 0.00094 0.06028 -0.06772 0.00020 -0.19217 124 17 H 1S -0.00143 -0.16420 0.21644 -0.00006 0.02313 125 2S -0.00024 -0.10704 0.17348 -0.00013 0.12479 126 18 O 1S -0.01506 0.01042 -0.01793 0.01371 -0.01447 127 2S 0.01807 0.27018 -0.24400 -0.03300 0.28958 128 2PX 0.00861 0.05249 -0.06142 0.03562 0.05716 129 2PY 0.21182 0.03281 -0.02567 -0.07794 0.09352 130 2PZ 0.05581 -0.00189 -0.07261 -0.09248 -0.13570 131 3S 0.17550 -0.76276 0.83269 -0.28092 -0.27815 132 3PX -0.05510 -0.15290 0.20931 -0.15385 0.06899 133 3PY -0.29823 -0.19208 0.27840 0.07127 -0.02877 134 3PZ -0.14192 -0.01389 0.20864 0.18109 0.27610 135 4XX 0.07846 0.05587 -0.05259 0.00789 -0.03661 136 4YY -0.44190 0.11094 -0.10677 0.08137 0.07357 137 4ZZ 0.29956 -0.01648 0.01194 -0.03836 0.05543 138 4XY -0.24548 -0.00665 0.11398 -0.05781 0.15981 139 4XZ -0.17095 0.00785 0.07755 0.04292 0.21510 140 4YZ 0.12581 -0.06791 0.13210 0.02456 0.12359 141 19 O 1S 0.01511 0.01037 -0.01787 -0.01371 -0.01437 142 2S -0.01737 0.26885 -0.24264 0.03247 0.28811 143 2PX -0.00857 0.05231 -0.06131 -0.03559 0.05813 144 2PY 0.21149 -0.03237 0.02556 -0.07794 -0.09223 145 2PZ -0.05523 -0.00195 -0.07252 0.09254 -0.13679 146 3S -0.17775 -0.75851 0.82849 0.28206 -0.27658 147 3PX 0.05397 -0.15165 0.20816 0.15370 0.06815 148 3PY -0.29719 0.19081 -0.27778 0.07125 0.02758 149 3PZ 0.14123 -0.01395 0.20886 -0.18135 0.27753 150 4XX -0.07842 0.05566 -0.05235 -0.00782 -0.03686 151 4YY 0.44214 0.11095 -0.10616 -0.08158 0.07377 152 4ZZ -0.29919 -0.01698 0.01181 0.03829 0.05500 153 4XY -0.24521 0.00642 -0.11435 -0.05742 -0.15859 154 4XZ 0.17158 0.00833 0.07713 -0.04310 0.21442 155 4YZ 0.12765 0.06824 -0.13229 0.02460 -0.12489 156 20 C 1S -0.00830 0.01017 -0.00145 0.01407 -0.00145 157 2S -0.12152 0.02923 0.13373 0.13282 0.21315 158 2PX -0.01920 -0.08739 0.07014 0.06284 -0.12026 159 2PY 0.18585 -0.00121 0.00907 0.04407 0.02210 160 2PZ 0.02206 0.05411 -0.04883 0.02393 0.07453 161 3S -0.22339 0.09711 -0.25212 -0.61410 0.16958 162 3PX -0.07287 0.01402 -0.06526 0.08208 0.17695 163 3PY 0.80586 0.07503 0.03937 -0.01517 0.29318 164 3PZ -0.63196 0.06402 -0.24977 -0.35296 -0.34402 165 4XX 0.00680 0.04175 -0.13764 0.01651 -0.10796 166 4YY -0.04464 0.02437 0.08155 -0.04668 0.10613 167 4ZZ 0.03272 -0.02722 0.00699 -0.00817 -0.01222 168 4XY 0.27290 -0.03966 -0.00593 -0.03133 0.09336 169 4XZ -0.16973 0.17940 -0.14891 -0.05930 0.22187 170 4YZ -0.05522 0.13118 -0.22127 -0.02811 -0.22488 171 21 H 1S -0.36514 0.12172 -0.22671 0.01841 -0.25822 172 2S -0.35158 -0.04456 0.01564 -0.05844 -0.19293 173 22 C 1S 0.00841 0.01012 -0.00136 -0.01407 -0.00144 174 2S 0.12377 0.02769 0.13598 -0.13285 0.21123 175 2PX 0.01843 -0.08768 0.07051 -0.06267 -0.12008 176 2PY 0.18527 0.00151 -0.00918 0.04388 -0.02271 177 2PZ -0.02020 0.05385 -0.04870 -0.02396 0.07389 178 3S 0.22020 0.10498 -0.26086 0.61327 0.17199 179 3PX 0.07267 0.01309 -0.06476 -0.08232 0.17760 180 3PY 0.80622 -0.07190 -0.04074 -0.01463 -0.29280 181 3PZ 0.63106 0.06808 -0.25146 0.35314 -0.34252 182 4XX -0.00809 0.04206 -0.13808 -0.01679 -0.10745 183 4YY 0.04619 0.02463 0.08120 0.04693 0.10516 184 4ZZ -0.03347 -0.02748 0.00748 0.00804 -0.01179 185 4XY 0.27473 0.03969 0.00642 -0.03128 -0.09436 186 4XZ 0.17097 0.17999 -0.14889 0.05898 0.22127 187 4YZ -0.05716 -0.13128 0.22157 -0.02815 0.22499 188 23 H 1S 0.36736 0.12241 -0.22646 -0.01824 -0.25863 189 2S 0.35103 -0.04338 0.01587 0.05887 -0.19244 141 142 143 144 145 V V V V V Eigenvalues -- 1.97828 1.98101 2.00055 2.01935 2.04153 1 1 C 1S 0.02159 0.02660 -0.01452 -0.00218 -0.00018 2 2S 0.23735 0.16661 -0.71217 0.00372 -0.31309 3 2PX -0.03084 0.00145 -0.05457 -0.04533 0.01648 4 2PY -0.04123 0.00753 0.15606 0.01473 0.08950 5 2PZ -0.06270 -0.13298 0.08297 0.04323 -0.02902 6 3S -0.68809 -0.78825 1.45053 -0.11501 0.58193 7 3PX 0.14481 0.12893 0.01411 0.00502 0.12263 8 3PY -0.18051 0.01242 -0.63441 0.17884 -0.64151 9 3PZ 0.21814 0.48578 -0.12832 -0.17785 0.01587 10 4XX -0.01902 -0.16041 0.02165 -0.03471 0.00197 11 4YY -0.19472 -0.07924 -0.15598 0.05904 -0.07018 12 4ZZ 0.19291 0.24199 0.14149 -0.05427 0.11638 13 4XY 0.03928 -0.02409 -0.10298 0.07687 0.00364 14 4XZ -0.01652 -0.02149 -0.03515 -0.07351 0.00909 15 4YZ -0.13748 -0.27099 0.05148 0.06629 0.00938 16 2 H 1S 0.26441 0.12251 0.07247 -0.05699 0.14394 17 2S 0.08746 0.06573 0.06705 -0.07640 0.16262 18 3 C 1S -0.00022 -0.00209 0.01314 -0.00286 0.01245 19 2S 0.16152 0.21491 0.04633 -0.06025 0.08220 20 2PX -0.04458 -0.07398 0.00744 0.02292 -0.00563 21 2PY -0.09852 -0.07821 -0.11673 -0.01902 -0.06552 22 2PZ 0.04537 0.07259 0.05025 0.02873 0.03869 23 3S -0.33814 -0.17388 -0.65541 0.06025 -0.45180 24 3PX -0.01733 -0.05746 0.13761 -0.11133 0.18077 25 3PY 0.36215 0.36609 0.05090 -0.05113 0.10184 26 3PZ -0.00054 0.00092 -0.09331 0.07965 -0.20253 27 4XX -0.05082 -0.02310 0.08302 0.06098 0.03491 28 4YY 0.05624 0.07684 -0.10689 -0.08419 -0.02105 29 4ZZ -0.00913 -0.04700 0.05092 0.04554 0.01084 30 4XY -0.10656 -0.12030 -0.24283 -0.02813 -0.08025 31 4XZ 0.09887 0.08181 0.08607 -0.00272 0.14091 32 4YZ 0.01936 -0.05010 0.32318 0.08065 0.12351 33 4 C 1S 0.00023 0.00209 0.01314 -0.00286 0.01247 34 2S -0.16112 -0.21485 0.04808 -0.06113 0.08281 35 2PX 0.04451 0.07400 0.00685 0.02311 -0.00576 36 2PY -0.09761 -0.07783 0.11721 0.01880 0.06561 37 2PZ -0.04524 -0.07249 0.05081 0.02852 0.03885 38 3S 0.33616 0.17363 -0.65860 0.06317 -0.45431 39 3PX 0.01675 0.05721 0.13805 -0.11216 0.18142 40 3PY 0.36130 0.36557 -0.05347 0.05253 -0.10245 41 3PZ 0.00134 -0.00090 -0.09424 0.08087 -0.20343 42 4XX 0.05199 0.02357 0.08281 0.06094 0.03497 43 4YY -0.05752 -0.07713 -0.10588 -0.08432 -0.02075 44 4ZZ 0.00908 0.04677 0.05013 0.04576 0.01047 45 4XY -0.10443 -0.11966 0.24341 0.02794 0.08038 46 4XZ -0.09944 -0.08193 0.08683 -0.00283 0.14114 47 4YZ 0.01694 -0.05104 -0.32310 -0.08083 -0.12339 48 5 C 1S -0.02151 -0.02657 -0.01438 -0.00222 -0.00017 49 2S -0.24006 -0.16826 -0.71157 0.00379 -0.31337 50 2PX 0.02995 -0.00156 -0.05438 -0.04533 0.01659 51 2PY -0.04269 0.00696 -0.15624 -0.01467 -0.08958 52 2PZ 0.06316 0.13283 0.08217 0.04357 -0.02929 53 3S 0.68927 0.79036 1.44742 -0.11515 0.58253 54 3PX -0.14288 -0.12882 0.01427 0.00439 0.12304 55 3PY -0.17811 0.01354 0.63526 -0.18004 0.64257 56 3PZ -0.21881 -0.48468 -0.12545 -0.17898 0.01681 57 4XX 0.01858 0.15996 0.02113 -0.03443 0.00186 58 4YY 0.19457 0.07919 -0.15637 0.05928 -0.07042 59 4ZZ -0.19266 -0.24151 0.14248 -0.05487 0.11677 60 4XY 0.04055 -0.02323 0.10277 -0.07685 -0.00356 61 4XZ 0.01569 0.02131 -0.03516 -0.07352 0.00913 62 4YZ -0.13736 -0.27045 -0.05030 -0.06681 -0.00908 63 6 H 1S -0.26400 -0.12238 0.07329 -0.05741 0.14426 64 2S -0.08695 -0.06574 0.06751 -0.07682 0.16293 65 7 C 1S 0.01740 0.02166 0.01871 -0.00578 0.00655 66 2S -0.02850 -0.17990 0.10184 -0.02146 -0.13048 67 2PX -0.01986 -0.00657 -0.00909 0.03792 -0.01755 68 2PY -0.03354 -0.02677 -0.06323 0.02086 -0.02119 69 2PZ 0.08129 0.14835 0.05656 -0.00158 0.07380 70 3S -0.33157 -0.10480 -0.61334 0.16365 -0.07790 71 3PX -0.12053 -0.39724 -0.03383 0.06007 -0.12291 72 3PY 0.28607 0.08492 0.01280 -0.01479 0.08620 73 3PZ -0.16374 -0.40444 0.17386 -0.07582 0.00453 74 4XX 0.01566 -0.06837 -0.03351 0.02141 -0.05614 75 4YY -0.04774 -0.07043 -0.00769 -0.03818 0.05086 76 4ZZ 0.03916 0.17064 0.06910 0.01626 0.03131 77 4XY 0.17664 0.22063 0.05148 0.10361 -0.03706 78 4XZ -0.08664 -0.20913 -0.01098 0.03168 -0.00554 79 4YZ -0.08573 0.00718 -0.10399 0.04284 -0.13131 80 8 H 1S 0.00171 -0.01210 0.10610 0.03083 0.01869 81 2S 0.01423 -0.11382 0.02953 0.04765 -0.10331 82 9 H 1S 0.08109 0.17195 0.05698 -0.08949 0.07358 83 2S 0.01758 0.12340 0.03622 0.02531 0.02143 84 10 C 1S -0.01742 -0.02154 0.01879 -0.00581 0.00656 85 2S 0.02851 0.18009 0.10064 -0.02074 -0.13110 86 2PX 0.02007 0.00635 -0.00925 0.03793 -0.01752 87 2PY -0.03287 -0.02658 0.06330 -0.02090 0.02120 88 2PZ -0.08094 -0.14819 0.05740 -0.00205 0.07417 89 3S 0.33180 0.10216 -0.61357 0.16377 -0.07773 90 3PX 0.11927 0.39745 -0.03491 0.06143 -0.12419 91 3PY 0.28487 0.08535 -0.01323 0.01501 -0.08641 92 3PZ 0.16317 0.40473 0.17188 -0.07468 0.00355 93 4XX -0.01574 0.06701 -0.03395 0.02149 -0.05624 94 4YY 0.04672 0.07101 -0.00824 -0.03797 0.05060 95 4ZZ -0.03800 -0.16980 0.07024 0.01588 0.03173 96 4XY 0.17672 0.22056 -0.05251 -0.10306 0.03667 97 4XZ 0.08646 0.20857 -0.01200 0.03203 -0.00575 98 4YZ -0.08487 0.00793 0.10384 -0.04281 0.13134 99 11 H 1S -0.00189 0.01282 0.10621 0.03100 0.01859 100 2S -0.01465 0.11417 0.02932 0.04792 -0.10374 101 12 H 1S -0.08086 -0.17095 0.05757 -0.08983 0.07381 102 2S -0.01705 -0.12351 0.03657 0.02488 0.02183 103 13 H 1S 0.09511 0.06142 0.30252 0.06094 0.13010 104 2S -0.06011 -0.04625 -0.07897 0.02722 -0.10664 105 14 H 1S -0.09325 -0.06082 0.30288 0.06088 0.13021 106 2S 0.06003 0.04597 -0.07951 0.02771 -0.10690 107 15 C 1S -0.00002 0.00005 0.03157 -0.02233 -0.03146 108 2S -0.00023 0.00013 0.08924 0.02850 -0.02684 109 2PX -0.00008 -0.00001 -0.09475 0.04578 0.12530 110 2PY 0.29992 -0.16856 -0.00017 0.00014 0.00011 111 2PZ 0.00020 0.00011 0.03836 -0.15600 -0.01716 112 3S 0.00032 -0.00137 -0.97411 0.81998 0.86549 113 3PX -0.00027 0.00105 -0.03291 -0.54394 0.39746 114 3PY -0.17192 0.13412 0.00005 0.00005 -0.00017 115 3PZ -0.00068 0.00109 0.15090 -0.47387 0.46259 116 4XX 0.00053 -0.00073 -0.04317 0.31202 -0.24921 117 4YY -0.00110 0.00074 0.15815 -0.06823 -0.06612 118 4ZZ 0.00054 -0.00008 -0.12920 -0.19956 0.34029 119 4XY -0.40355 0.30961 0.00021 -0.00020 -0.00019 120 4XZ -0.00027 -0.00011 -0.11032 0.11711 0.35828 121 4YZ 0.42216 -0.28686 -0.00007 0.00017 -0.00009 122 16 H 1S -0.00044 0.00102 0.16958 -0.50493 0.10639 123 2S -0.00018 0.00050 0.13290 -0.24574 0.04505 124 17 H 1S -0.00007 -0.00020 0.21945 0.19808 -0.60081 125 2S 0.00027 -0.00027 0.00904 0.03184 -0.13671 126 18 O 1S 0.00959 -0.01965 -0.00312 0.02234 0.00278 127 2S -0.28385 -0.07875 -0.39955 0.05213 0.17474 128 2PX 0.12386 -0.16462 -0.06297 -0.24731 -0.05495 129 2PY -0.16983 0.14227 -0.06944 0.00239 0.03512 130 2PZ -0.14482 0.08566 0.01807 0.08253 0.12269 131 3S 0.48808 0.49565 0.83422 -0.45926 -0.38027 132 3PX -0.02878 0.37002 0.07064 0.42592 0.07662 133 3PY 0.19663 -0.08131 0.17946 -0.20380 -0.08777 134 3PZ 0.14786 -0.14978 0.01036 -0.01434 -0.29311 135 4XX -0.05568 0.08385 0.01646 -0.09484 0.10433 136 4YY 0.00104 -0.19257 -0.13280 -0.01342 0.09063 137 4ZZ -0.04079 0.03223 -0.04845 0.18391 -0.14732 138 4XY -0.19295 0.03267 -0.06251 0.26838 -0.02645 139 4XZ -0.04333 0.11224 -0.08645 -0.02835 0.01765 140 4YZ 0.15097 -0.08998 0.06431 0.06553 -0.22752 141 19 O 1S -0.00969 0.01967 -0.00313 0.02233 0.00282 142 2S 0.28518 0.07794 -0.40002 0.05192 0.17525 143 2PX -0.12309 0.16484 -0.06292 -0.24739 -0.05506 144 2PY -0.17043 0.14264 0.06938 -0.00229 -0.03533 145 2PZ 0.14387 -0.08525 0.01792 0.08265 0.12264 146 3S -0.48886 -0.49469 0.83534 -0.45829 -0.38252 147 3PX 0.02806 -0.37112 0.07108 0.42607 0.07636 148 3PY 0.19657 -0.08176 -0.17939 0.20314 0.08851 149 3PZ -0.14619 0.14888 0.01023 -0.01441 -0.29264 150 4XX 0.05572 -0.08351 0.01647 -0.09504 0.10464 151 4YY -0.00081 0.19253 -0.13313 -0.01296 0.09051 152 4ZZ 0.04091 -0.03287 -0.04830 0.18359 -0.14714 153 4XY -0.19317 0.03372 0.06312 -0.26894 0.02638 154 4XZ 0.04423 -0.11294 -0.08634 -0.02851 0.01765 155 4YZ 0.15046 -0.08924 -0.06453 -0.06536 0.22771 156 20 C 1S -0.01272 -0.01707 0.00857 0.00490 0.00217 157 2S -0.42821 -0.28665 -0.04309 0.16415 0.30764 158 2PX -0.00568 -0.12692 0.12083 0.04872 0.03453 159 2PY 0.05074 -0.03767 0.09396 -0.20052 -0.19552 160 2PZ -0.08695 0.01752 -0.04834 0.05631 -0.01714 161 3S 1.12415 1.19201 -0.52863 -0.20971 -0.08010 162 3PX 0.04292 0.26021 -0.27802 -0.15573 -0.01790 163 3PY -0.20518 0.00082 -0.39444 0.09671 0.43667 164 3PZ 0.30168 0.17963 0.07163 0.09128 -0.23605 165 4XX 0.08565 0.08382 -0.09506 0.33055 0.02756 166 4YY -0.07930 0.05199 0.18165 -0.35641 -0.29891 167 4ZZ -0.00687 -0.07472 -0.14905 0.05715 0.28441 168 4XY 0.12910 0.00953 -0.07268 -0.12439 0.02140 169 4XZ -0.08680 0.09311 -0.23334 -0.06537 -0.17955 170 4YZ 0.01859 0.02456 0.11118 0.25464 -0.18352 171 21 H 1S -0.09374 -0.07860 0.16562 0.28110 -0.27917 172 2S 0.05181 -0.06873 0.21057 -0.03592 -0.09264 173 22 C 1S 0.01272 0.01705 0.00845 0.00489 0.00221 174 2S 0.42870 0.28535 -0.04488 0.16458 0.30833 175 2PX 0.00493 0.12721 0.12056 0.04870 0.03454 176 2PY 0.05009 -0.03787 -0.09398 0.20074 0.19549 177 2PZ 0.08741 -0.01788 -0.04851 0.05658 -0.01683 178 3S -1.12267 -1.19132 -0.52308 -0.20810 -0.08413 179 3PX -0.04193 -0.26066 -0.27687 -0.15694 -0.01586 180 3PY -0.20614 0.00178 0.39441 -0.09472 -0.43837 181 3PZ -0.30352 -0.17844 0.07134 0.09231 -0.23768 182 4XX -0.08678 -0.08384 -0.09474 0.33025 0.02753 183 4YY 0.08077 -0.05180 0.18175 -0.35591 -0.29925 184 4ZZ 0.00643 0.07454 -0.14945 0.05699 0.28466 185 4XY 0.12842 0.00952 0.07231 0.12475 -0.02103 186 4XZ 0.08831 -0.09367 -0.23370 -0.06493 -0.17948 187 4YZ 0.01968 0.02387 -0.11111 -0.25507 0.18313 188 23 H 1S 0.09258 0.07914 0.16464 0.28172 -0.27927 189 2S -0.05284 0.06932 0.21005 -0.03532 -0.09313 146 147 148 149 150 V V V V V Eigenvalues -- 2.08886 2.12026 2.14078 2.16026 2.23003 1 1 C 1S -0.00630 0.00572 0.00620 0.00599 -0.00033 2 2S -0.02674 0.18635 -0.02923 -0.13001 0.16887 3 2PX -0.11319 -0.10403 0.02678 0.00504 0.01182 4 2PY -0.01558 0.04338 0.03301 0.07829 -0.03844 5 2PZ 0.21736 0.01081 -0.02865 -0.00450 0.02014 6 3S -0.13540 -0.69622 -0.20227 -0.00881 -0.26186 7 3PX -0.16402 0.42129 -0.44329 -0.05134 -0.04368 8 3PY 0.18578 0.14857 0.35550 -0.25389 0.29836 9 3PZ -0.09364 0.06983 -0.07496 -0.06434 -0.18454 10 4XX 0.19710 -0.22885 -0.08163 0.02964 -0.14354 11 4YY -0.02399 0.09706 0.17605 0.06558 0.14389 12 4ZZ -0.20301 0.06148 -0.12663 -0.07152 -0.00872 13 4XY 0.04165 -0.27327 0.16189 0.11514 0.06950 14 4XZ -0.10200 -0.19431 -0.08350 -0.06160 0.02302 15 4YZ 0.09042 0.06852 0.09312 0.05972 0.00258 16 2 H 1S 0.01143 -0.04437 -0.16780 0.02341 -0.12647 17 2S -0.10652 0.06190 -0.14964 0.08977 -0.03814 18 3 C 1S -0.02422 -0.00767 -0.00691 0.00308 0.00494 19 2S -0.50772 -0.37227 0.10833 0.03811 -0.03636 20 2PX 0.05224 0.14153 -0.00771 -0.00358 -0.00805 21 2PY 0.16454 0.05276 -0.06220 -0.02743 0.07302 22 2PZ -0.06287 -0.11549 0.02149 0.00767 0.03310 23 3S 0.61538 0.94847 0.34731 -0.08780 0.28866 24 3PX -0.36186 -0.37303 -0.04448 0.05109 0.09205 25 3PY -0.22754 -0.32683 0.19245 0.08890 -0.22249 26 3PZ 0.37017 0.32231 0.14467 0.00182 0.13509 27 4XX -0.07819 -0.04191 -0.05210 -0.01327 -0.09901 28 4YY 0.24055 -0.11395 -0.18230 -0.03662 -0.03318 29 4ZZ -0.22857 0.11361 0.25464 0.06662 0.18334 30 4XY -0.17213 -0.08365 0.04898 -0.05168 -0.09613 31 4XZ -0.21407 -0.18819 -0.15488 -0.01363 0.06045 32 4YZ 0.07722 -0.08055 0.00140 0.06111 -0.18870 33 4 C 1S -0.02418 0.00764 -0.00694 0.00309 -0.00495 34 2S -0.50713 0.37188 0.10835 0.03799 0.03629 35 2PX 0.05219 -0.14153 -0.00810 -0.00345 0.00802 36 2PY -0.16456 0.05248 0.06221 0.02740 0.07316 37 2PZ -0.06290 0.11544 0.02171 0.00759 -0.03313 38 3S 0.61145 -0.94730 0.35194 -0.08927 -0.28795 39 3PX -0.36044 0.37241 -0.04558 0.05170 -0.09239 40 3PY 0.22595 -0.32641 -0.19138 -0.08923 -0.22268 41 3PZ 0.36881 -0.32225 0.14666 0.00109 -0.13518 42 4XX -0.07837 0.04220 -0.05236 -0.01352 0.09956 43 4YY 0.24071 0.11415 -0.18209 -0.03662 0.03306 44 4ZZ -0.22855 -0.11418 0.25490 0.06679 -0.18373 45 4XY 0.17186 -0.08377 -0.04909 0.05183 -0.09603 46 4XZ -0.21383 0.18784 -0.15456 -0.01372 -0.06073 47 4YZ -0.07708 -0.08017 -0.00188 -0.06108 -0.18830 48 5 C 1S -0.00635 -0.00560 0.00629 0.00597 0.00036 49 2S -0.02766 -0.18519 -0.02791 -0.13044 -0.16841 50 2PX -0.11295 0.10382 0.02679 0.00506 -0.01183 51 2PY 0.01530 0.04341 -0.03271 -0.07841 -0.03845 52 2PZ 0.21724 -0.01085 -0.02864 -0.00462 -0.02013 53 3S -0.13219 0.69184 -0.20728 -0.00698 0.26060 54 3PX -0.16415 -0.41986 -0.44457 -0.05075 0.04374 55 3PY -0.18404 0.14791 -0.35888 0.25520 0.29788 56 3PZ -0.09392 -0.06918 -0.07568 -0.06392 0.18497 57 4XX 0.19744 0.22905 -0.08135 0.02944 0.14380 58 4YY -0.02398 -0.09748 0.17634 0.06555 -0.14398 59 4ZZ -0.20322 -0.06120 -0.12716 -0.07133 0.00842 60 4XY -0.04170 -0.27291 -0.16281 -0.11479 0.06985 61 4XZ -0.10182 0.19399 -0.08329 -0.06183 -0.02312 62 4YZ -0.09038 0.06883 -0.09285 -0.05960 0.00272 63 6 H 1S 0.01156 0.04487 -0.16809 0.02354 0.12650 64 2S -0.10625 -0.06167 -0.15040 0.09009 0.03819 65 7 C 1S -0.00783 0.01015 -0.01554 -0.01199 -0.00441 66 2S 0.42814 0.26033 0.19533 -0.04777 -0.11213 67 2PX 0.01452 0.00899 0.02610 0.02389 0.03449 68 2PY -0.12053 -0.03408 -0.08263 -0.03278 0.02765 69 2PZ -0.09802 -0.05365 -0.09481 0.00044 0.00935 70 3S -0.16589 -0.44242 0.12495 0.24132 0.51145 71 3PX -0.06205 -0.09213 0.57211 0.00627 -0.04601 72 3PY 0.21714 0.15907 0.09793 0.14975 -0.11231 73 3PZ 0.33236 -0.00046 0.17794 0.01119 -0.03803 74 4XX 0.41135 -0.14041 -0.15296 0.01607 0.12091 75 4YY -0.21656 0.07243 -0.17037 -0.06508 -0.01462 76 4ZZ -0.24197 0.02995 0.24573 0.02929 -0.07151 77 4XY -0.00389 -0.13861 0.42621 0.10136 0.10154 78 4XZ -0.03497 0.05541 0.17165 0.01733 0.12117 79 4YZ 0.15251 -0.13881 0.07699 -0.04728 0.00661 80 8 H 1S -0.21123 0.04497 0.40579 0.05327 -0.05583 81 2S -0.06039 0.05248 -0.02622 -0.15327 -0.00811 82 9 H 1S -0.10261 0.12198 -0.36358 -0.08083 -0.12633 83 2S -0.02382 -0.01769 -0.17077 -0.01627 0.05181 84 10 C 1S -0.00786 -0.01014 -0.01560 -0.01193 0.00442 85 2S 0.42758 -0.26108 0.19474 -0.04736 0.11236 86 2PX 0.01447 -0.00897 0.02612 0.02387 -0.03447 87 2PY 0.12064 -0.03440 0.08255 0.03286 0.02766 88 2PZ -0.09777 0.05368 -0.09496 0.00056 -0.00947 89 3S -0.16546 0.44366 0.12913 0.23883 -0.51148 90 3PX -0.06161 0.09125 0.57280 0.00585 0.04644 91 3PY -0.21708 0.15931 -0.09703 -0.15049 -0.11236 92 3PZ 0.33244 -0.00049 0.17783 0.01148 0.03811 93 4XX 0.41134 0.14012 -0.15245 0.01593 -0.12113 94 4YY -0.21638 -0.07186 -0.17054 -0.06514 0.01470 95 4ZZ -0.24211 -0.03014 0.24548 0.02945 0.07161 96 4XY 0.00430 -0.13795 -0.42705 -0.10140 0.10128 97 4XZ -0.03450 -0.05581 0.17085 0.01726 -0.12103 98 4YZ -0.15238 -0.13869 -0.07767 0.04750 0.00647 99 11 H 1S -0.21111 -0.04538 0.40553 0.05349 0.05617 100 2S -0.06033 -0.05250 -0.02635 -0.15338 0.00823 101 12 H 1S -0.10280 -0.12130 -0.36404 -0.08054 0.12610 102 2S -0.02399 0.01789 -0.17095 -0.01623 -0.05199 103 13 H 1S 0.09194 -0.09765 -0.14140 0.02363 -0.04716 104 2S 0.12233 0.14756 0.03565 -0.01542 0.05377 105 14 H 1S 0.09182 0.09752 -0.14118 0.02344 0.04692 106 2S 0.12181 -0.14739 0.03621 -0.01559 -0.05370 107 15 C 1S 0.00183 -0.00001 0.00350 -0.02379 0.00002 108 2S -0.06291 0.00008 -0.11975 -0.54500 0.00023 109 2PX -0.01967 0.00010 -0.08077 -0.08790 0.00002 110 2PY 0.00004 0.09729 0.00002 -0.00004 0.02680 111 2PZ 0.00601 0.00002 0.03124 0.05956 0.00000 112 3S 0.19780 -0.00019 0.19569 0.89068 -0.00038 113 3PX 0.36895 -0.00084 0.56903 0.79261 -0.00044 114 3PY -0.00008 -0.07221 -0.00019 0.00026 0.03449 115 3PZ 0.29251 -0.00087 0.40614 -0.46933 0.00017 116 4XX -0.07063 -0.00002 -0.01311 -0.36947 -0.00011 117 4YY 0.05372 0.00005 -0.04607 0.32829 -0.00032 118 4ZZ 0.04953 -0.00008 0.10233 0.04528 0.00044 119 4XY 0.00001 -0.05166 -0.00012 0.00033 0.49483 120 4XZ 0.07205 -0.00028 0.17833 -0.59132 0.00056 121 4YZ 0.00001 0.11384 0.00004 0.00010 0.43080 122 16 H 1S 0.11021 -0.00015 0.08832 0.37319 -0.00012 123 2S 0.14949 -0.00045 0.26591 0.05097 -0.00009 124 17 H 1S -0.18733 0.00048 -0.31820 0.05192 -0.00013 125 2S -0.11878 0.00027 -0.06778 0.04154 0.00009 126 18 O 1S 0.00836 0.00358 0.00125 0.01024 -0.00640 127 2S 0.02664 -0.40709 0.09686 -0.16462 -0.09689 128 2PX -0.02099 -0.12336 0.01865 0.10021 -0.04281 129 2PY 0.00415 -0.11676 0.03714 -0.13013 -0.01709 130 2PZ 0.04371 0.05922 0.05904 -0.07386 -0.06374 131 3S -0.25820 0.82551 -0.30473 0.11224 0.36392 132 3PX -0.03672 0.33798 -0.15672 0.05175 0.24579 133 3PY -0.11318 0.20468 -0.14591 0.09998 0.13439 134 3PZ -0.12555 -0.09377 -0.17318 -0.12467 0.17445 135 4XX 0.13459 -0.00380 0.09069 -0.21700 -0.11244 136 4YY 0.02498 -0.08766 0.06100 0.01718 -0.00473 137 4ZZ -0.12144 -0.04370 -0.11900 0.19827 0.08604 138 4XY -0.09779 -0.02177 -0.15988 -0.00476 0.29772 139 4XZ -0.04800 -0.06937 -0.03892 -0.05657 0.05801 140 4YZ -0.09310 0.01366 -0.10193 0.01168 0.24744 141 19 O 1S 0.00838 -0.00358 0.00121 0.01025 0.00640 142 2S 0.02709 0.40718 0.09707 -0.16466 0.09728 143 2PX -0.02087 0.12347 0.01885 0.10019 0.04277 144 2PY -0.00415 -0.11656 -0.03732 0.13029 -0.01727 145 2PZ 0.04372 -0.05954 0.05889 -0.07375 0.06381 146 3S -0.25977 -0.82569 -0.30403 0.11195 -0.36473 147 3PX -0.03736 -0.33805 -0.15677 0.05176 -0.24615 148 3PY 0.11342 0.20410 0.14586 -0.09989 0.13467 149 3PZ -0.12540 0.09453 -0.17306 -0.12464 -0.17434 150 4XX 0.13454 0.00306 0.09066 -0.21684 0.11184 151 4YY 0.02514 0.08769 0.06096 0.01718 0.00468 152 4ZZ -0.12135 0.04442 -0.11893 0.19809 -0.08533 153 4XY 0.09771 -0.02229 0.15984 0.00489 0.29765 154 4XZ -0.04805 0.06938 -0.03848 -0.05664 -0.05801 155 4YZ 0.09325 0.01349 0.10214 -0.01181 0.24756 156 20 C 1S 0.00260 -0.00054 -0.00362 0.02930 -0.00932 157 2S 0.02938 -0.33164 -0.22608 0.49984 -0.01320 158 2PX 0.07166 -0.14991 -0.01867 -0.01350 -0.02870 159 2PY 0.00549 0.00746 0.11530 -0.20762 -0.06988 160 2PZ -0.04597 -0.02235 -0.03349 0.07227 0.00151 161 3S -0.18105 1.23235 0.06900 -0.52672 0.67637 162 3PX -0.23744 0.15725 -0.08205 0.35561 -0.19411 163 3PY -0.15478 -0.12790 -0.30541 0.47256 -0.42323 164 3PZ 0.20211 0.63319 0.20045 -0.41032 0.27009 165 4XX 0.01394 0.06121 -0.04965 -0.15245 -0.09894 166 4YY -0.04343 -0.01568 0.10281 -0.22311 0.06323 167 4ZZ 0.02226 0.09805 -0.03565 0.42245 0.03421 168 4XY -0.05161 0.05835 -0.05417 0.03092 0.19527 169 4XZ -0.02473 0.41822 -0.01149 0.16794 -0.07782 170 4YZ 0.04543 0.00708 0.01940 -0.00856 0.34144 171 21 H 1S 0.09732 0.04033 0.07768 -0.13503 0.14485 172 2S 0.15456 0.04253 0.09051 -0.18533 0.08842 173 22 C 1S 0.00263 0.00048 -0.00369 0.02933 0.00927 174 2S 0.03029 0.33157 -0.22657 0.49967 0.01213 175 2PX 0.07180 0.14978 -0.01845 -0.01350 0.02871 176 2PY -0.00544 0.00794 -0.11519 0.20755 -0.07022 177 2PZ -0.04586 0.02245 -0.03363 0.07241 -0.00164 178 3S -0.18447 -1.23012 0.07254 -0.52719 -0.67499 179 3PX -0.23751 -0.15624 -0.08304 0.35637 0.19384 180 3PY 0.15386 -0.12928 0.30715 -0.47249 -0.42254 181 3PZ 0.20081 -0.63323 0.20151 -0.41020 -0.26936 182 4XX 0.01368 -0.06094 -0.04959 -0.15236 0.09878 183 4YY -0.04336 0.01496 0.10287 -0.22314 -0.06339 184 4ZZ 0.02227 -0.09755 -0.03592 0.42252 -0.03384 185 4XY 0.05170 0.05823 0.05414 -0.03076 0.19502 186 4XZ -0.02487 -0.41763 -0.01207 0.16829 0.07776 187 4YZ -0.04539 0.00701 -0.01940 0.00835 0.34097 188 23 H 1S 0.09731 -0.04078 0.07777 -0.13482 -0.14455 189 2S 0.15439 -0.04316 0.09089 -0.18537 -0.08827 151 152 153 154 155 V V V V V Eigenvalues -- 2.25489 2.26209 2.27979 2.29194 2.30953 1 1 C 1S 0.00582 -0.02998 -0.00757 0.00581 -0.01773 2 2S 0.16243 -0.63250 -0.02542 0.15020 -0.21012 3 2PX -0.02980 0.06847 -0.00068 -0.06038 0.14246 4 2PY -0.01511 0.11295 -0.00635 0.00778 -0.01627 5 2PZ 0.04442 -0.04511 -0.00855 0.01434 -0.14948 6 3S -0.45567 2.75203 0.11784 -1.10800 1.60824 7 3PX 0.18916 0.53913 -0.00418 0.18778 -0.05154 8 3PY -0.14261 -1.82995 -0.18238 0.50879 -0.87122 9 3PZ 0.23658 0.43129 -0.01549 0.01492 0.25058 10 4XX 0.18976 0.06350 -0.12255 0.13205 -0.09906 11 4YY -0.33364 -0.21448 -0.07685 -0.03808 0.09348 12 4ZZ 0.11822 0.24706 0.19546 -0.14426 0.09117 13 4XY -0.27403 -0.29627 -0.03588 -0.05688 0.13889 14 4XZ 0.10618 0.20896 0.09804 -0.04884 0.20369 15 4YZ -0.11878 -0.15010 0.08380 -0.22401 -0.11882 16 2 H 1S 0.24378 0.21831 0.06756 -0.00581 -0.01313 17 2S 0.09771 0.41364 0.06057 -0.08683 0.18042 18 3 C 1S -0.00547 0.02234 0.00029 -0.01262 0.02765 19 2S -0.29812 0.28695 -0.03795 -0.17072 0.54199 20 2PX 0.06231 0.02142 0.01869 -0.03315 -0.11252 21 2PY 0.06900 0.02437 0.03783 -0.04633 0.05223 22 2PZ -0.07967 0.02779 0.01440 -0.04473 0.11679 23 3S 0.34192 -3.01647 -0.05564 1.29178 -2.44924 24 3PX -0.23830 0.87717 0.07444 -0.80769 1.07102 25 3PY -0.04166 1.00986 -0.00894 -0.62460 0.85853 26 3PZ 0.04566 -1.37501 -0.03953 0.43976 -0.91732 27 4XX 0.13960 0.20876 -0.13664 0.32700 -0.16503 28 4YY 0.15683 -0.06567 0.10480 0.06477 0.03835 29 4ZZ -0.28825 -0.20542 0.01073 -0.34027 0.13015 30 4XY -0.02772 -0.01970 0.03189 0.34233 -0.02154 31 4XZ -0.10445 0.01968 0.02583 -0.00211 0.17916 32 4YZ -0.08086 -0.06040 0.05631 0.30697 -0.22816 33 4 C 1S -0.00519 -0.02238 0.00024 0.01260 -0.02784 34 2S -0.29427 -0.29094 -0.03868 0.16989 -0.54485 35 2PX 0.06248 -0.02053 0.01862 0.03339 0.11305 36 2PY -0.06920 0.02332 -0.03742 -0.04689 0.05041 37 2PZ -0.07930 -0.02876 0.01407 0.04481 -0.11628 38 3S 0.30495 3.01937 -0.05159 -1.29140 2.45495 39 3PX -0.22714 -0.87967 0.07020 0.80804 -1.07260 40 3PY 0.02965 1.00967 0.01137 -0.62376 0.85875 41 3PZ 0.02892 1.37606 -0.03822 -0.44010 0.92073 42 4XX 0.14185 -0.20801 -0.13401 -0.32853 0.15977 43 4YY 0.15619 0.06827 0.10518 -0.06366 -0.03504 44 4ZZ -0.29053 0.20213 0.00789 0.34048 -0.12887 45 4XY 0.02799 -0.01944 -0.03369 0.34199 -0.02193 46 4XZ -0.10413 -0.02034 0.02593 0.00230 -0.18043 47 4YZ 0.08207 -0.05991 -0.05798 0.30610 -0.23008 48 5 C 1S 0.00541 0.02998 -0.00758 -0.00584 0.01782 49 2S 0.15456 0.63388 -0.02544 -0.15007 0.21121 50 2PX -0.02885 -0.06894 -0.00097 0.06022 -0.14307 51 2PY 0.01374 0.11319 0.00619 0.00789 -0.01603 52 2PZ 0.04380 0.04577 -0.00830 -0.01429 0.14980 53 3S -0.42074 -2.75513 0.11463 1.10781 -1.61328 54 3PX 0.19523 -0.53561 -0.00241 -0.18795 0.05049 55 3PY 0.16455 -1.82721 0.18172 0.50996 -0.87409 56 3PZ 0.24221 -0.42978 -0.01448 -0.01455 -0.25151 57 4XX 0.18997 -0.06158 -0.12133 -0.13323 0.09449 58 4YY -0.33562 0.21022 -0.07758 0.03775 -0.09349 59 4ZZ 0.12117 -0.24493 0.19474 0.14575 -0.08674 60 4XY 0.27751 -0.29269 0.03663 -0.05666 0.13910 61 4XZ 0.10858 -0.20753 0.09802 0.04987 -0.20123 62 4YZ 0.12058 -0.14875 -0.08243 -0.22488 -0.12249 63 6 H 1S 0.24581 -0.21513 0.06801 0.00645 0.01363 64 2S 0.10272 -0.41247 0.06050 0.08729 -0.18167 65 7 C 1S 0.00876 0.04526 -0.00306 -0.00479 -0.00361 66 2S 0.01517 0.23806 -0.13626 -0.32481 -0.38877 67 2PX 0.04415 -0.02977 0.02808 0.03943 0.02862 68 2PY -0.02308 0.00223 -0.01292 0.05404 0.02470 69 2PZ 0.00871 0.12409 0.05857 0.04414 0.13817 70 3S -0.06423 -2.46578 0.15298 0.95151 0.09676 71 3PX 0.00002 -0.42858 -0.12753 -0.40351 -0.46850 72 3PY 0.02853 0.59324 0.02614 -0.00673 -0.10942 73 3PZ 0.13342 0.41425 -0.03884 -0.34837 0.10719 74 4XX -0.18214 -0.12565 -0.03255 0.22126 0.14663 75 4YY 0.02537 -0.09670 -0.04680 -0.13096 -0.09833 76 4ZZ 0.18351 0.22825 0.11088 -0.00492 0.02736 77 4XY 0.12832 -0.41821 -0.00487 0.10463 -0.03650 78 4XZ 0.45619 0.18803 0.21508 -0.01786 0.21856 79 4YZ 0.10171 -0.11168 0.04530 -0.03115 -0.12371 80 8 H 1S 0.26090 0.06829 0.06059 -0.20422 -0.07203 81 2S -0.12426 -0.01851 -0.17015 -0.13622 -0.21260 82 9 H 1S -0.26895 0.18953 -0.11796 -0.03219 -0.08345 83 2S 0.02645 0.06613 0.08243 0.08567 0.11691 84 10 C 1S 0.00929 -0.04512 -0.00304 0.00478 0.00353 85 2S 0.01737 -0.23799 -0.13779 0.32430 0.39082 86 2PX 0.04390 0.03017 0.02831 -0.03922 -0.02851 87 2PY 0.02297 0.00271 0.01256 0.05423 0.02559 88 2PZ 0.01040 -0.12368 0.05897 -0.04379 -0.13831 89 3S -0.09271 2.46424 0.15535 -0.95098 -0.09719 90 3PX -0.00622 0.42792 -0.13083 0.40237 0.46753 91 3PY -0.03497 0.59325 -0.02678 -0.00713 -0.10943 92 3PZ 0.13866 -0.41203 -0.04032 0.34832 -0.10796 93 4XX -0.18344 0.12435 -0.03153 -0.22162 -0.14633 94 4YY 0.02421 0.09686 -0.04765 0.13061 0.09617 95 4ZZ 0.18617 -0.22666 0.11118 0.00579 -0.02611 96 4XY -0.12386 -0.41882 0.00465 0.10475 -0.03480 97 4XZ 0.45837 -0.18269 0.21525 0.01963 -0.21752 98 4YZ -0.10042 -0.11287 -0.04551 -0.03144 -0.12465 99 11 H 1S 0.26143 -0.06586 0.05943 0.20459 0.07104 100 2S -0.12488 0.01713 -0.17118 0.13517 0.21300 101 12 H 1S -0.26683 -0.19239 -0.11801 0.03130 0.08316 102 2S 0.02749 -0.06561 0.08317 -0.08497 -0.11576 103 13 H 1S -0.03516 -0.08578 0.01455 0.16566 -0.11657 104 2S 0.05708 -0.44679 -0.03356 0.25773 -0.33517 105 14 H 1S -0.03624 0.08576 0.01573 -0.16547 0.11653 106 2S 0.05175 0.44734 -0.03247 -0.25788 0.33571 107 15 C 1S 0.00309 0.00000 -0.01733 -0.00004 0.00001 108 2S 0.02665 0.00004 -0.22517 -0.00037 0.00107 109 2PX -0.01467 -0.00003 0.00262 0.00007 0.00028 110 2PY 0.00013 -0.02985 0.00001 0.02848 -0.00318 111 2PZ 0.00716 0.00001 -0.00543 -0.00005 -0.00018 112 3S -0.14888 -0.00033 0.59227 0.00130 -0.00123 113 3PX -0.09983 -0.00052 0.38671 0.00070 -0.00138 114 3PY -0.00001 0.00445 0.00029 -0.05826 -0.00048 115 3PZ -0.03643 -0.00052 -0.23900 -0.00058 0.00006 116 4XX -0.05883 -0.00045 0.22136 0.00059 -0.00090 117 4YY -0.02503 -0.00010 0.17268 0.00035 -0.00038 118 4ZZ 0.08655 0.00054 -0.39397 -0.00096 0.00111 119 4XY -0.00091 0.12287 0.00006 0.12000 -0.17983 120 4XZ 0.07868 0.00021 -0.33318 -0.00070 0.00040 121 4YZ -0.00093 0.11198 -0.00011 0.20545 -0.11473 122 16 H 1S -0.00459 0.00004 -0.01892 -0.00013 0.00018 123 2S -0.02730 -0.00028 0.07710 0.00012 -0.00058 124 17 H 1S -0.04284 -0.00014 0.21644 0.00061 -0.00048 125 2S 0.10818 0.00059 -0.07879 -0.00019 0.00044 126 18 O 1S 0.00067 -0.00381 0.01175 0.01389 0.02468 127 2S 0.02109 0.11112 -0.11415 -0.16156 0.08583 128 2PX -0.01413 0.03720 -0.00200 -0.11128 -0.07203 129 2PY 0.00731 0.03278 -0.05161 -0.05852 -0.06702 130 2PZ -0.00952 -0.02420 -0.05049 0.03595 0.09268 131 3S -0.11101 -0.14848 0.07873 -0.08798 -1.26734 132 3PX -0.04678 -0.03948 0.20871 0.15730 -0.32695 133 3PY 0.01743 -0.08045 -0.02007 -0.01640 -0.15850 134 3PZ 0.04878 0.03928 0.01848 0.01358 -0.02151 135 4XX -0.15591 -0.05883 0.44452 0.03116 0.07495 136 4YY 0.03044 0.00530 -0.04887 -0.04253 0.07279 137 4ZZ 0.13762 0.06544 -0.35869 0.02461 -0.06270 138 4XY 0.02930 0.06702 -0.10022 0.11016 -0.03924 139 4XZ -0.03557 0.02330 0.14015 -0.11829 -0.32520 140 4YZ -0.01324 0.07509 -0.01369 0.13109 -0.08671 141 19 O 1S 0.00067 0.00385 0.01184 -0.01383 -0.02466 142 2S 0.02221 -0.11105 -0.11472 0.16114 -0.08469 143 2PX -0.01396 -0.03745 -0.00262 0.11122 0.07189 144 2PY -0.00751 0.03275 0.05197 -0.05826 -0.06720 145 2PZ -0.00967 0.02400 -0.05019 -0.03623 -0.09258 146 3S -0.11421 0.14719 0.07685 0.08795 1.26474 147 3PX -0.04735 0.03943 0.20916 -0.15623 0.32623 148 3PY -0.01646 -0.08058 0.02048 -0.01614 -0.15783 149 3PZ 0.04934 -0.03859 0.01855 -0.01335 0.02204 150 4XX -0.15667 0.05739 0.44493 -0.02888 -0.07685 151 4YY 0.03054 -0.00513 -0.04896 0.04214 -0.07280 152 4ZZ 0.13855 -0.06392 -0.35885 -0.02627 0.06488 153 4XY -0.03032 0.06657 0.09974 0.11056 -0.04054 154 4XZ -0.03586 -0.02345 0.13962 0.11919 0.32492 155 4YZ 0.01209 0.07508 0.01348 0.13119 -0.08737 156 20 C 1S -0.00925 0.00582 0.01443 0.00438 0.03585 157 2S -0.06396 0.06674 0.41141 0.33378 0.81729 158 2PX 0.03257 0.02057 -0.01612 -0.05090 -0.11574 159 2PY -0.01048 -0.02217 -0.15951 0.00205 0.05854 160 2PZ -0.00216 -0.04092 0.03503 0.10893 0.22822 161 3S 0.25397 -0.57865 -0.42334 -0.88623 -3.33485 162 3PX -0.02463 -0.12373 0.07966 0.32878 0.96714 163 3PY 0.10271 0.24393 0.23172 0.65665 1.54141 164 3PZ 0.16788 -0.03232 -0.40055 -0.37896 -1.83781 165 4XX -0.08612 -0.02598 0.33050 -0.17115 -0.15037 166 4YY -0.02621 0.01420 -0.20857 0.01875 -0.02494 167 4ZZ 0.10210 -0.01255 -0.15036 0.10813 0.07854 168 4XY 0.03418 0.03366 -0.04773 0.01932 -0.00114 169 4XZ 0.00445 -0.14638 0.16136 0.20612 0.20365 170 4YZ 0.08922 0.07251 -0.14646 0.02070 -0.06532 171 21 H 1S 0.00901 0.01756 -0.00094 -0.06397 -0.22725 172 2S 0.01788 0.05218 -0.15279 -0.23176 -0.60812 173 22 C 1S -0.00910 -0.00588 0.01449 -0.00435 -0.03593 174 2S -0.06205 -0.06663 0.41385 -0.33161 -0.81827 175 2PX 0.03249 -0.02022 -0.01634 0.05083 0.11574 176 2PY 0.01072 -0.02179 0.15942 0.00290 0.05822 177 2PZ -0.00227 0.04093 0.03582 -0.10873 -0.22811 178 3S 0.24261 0.58055 -0.43162 0.88449 3.33683 179 3PX -0.02470 0.12337 0.08235 -0.32860 -0.96840 180 3PY -0.10770 0.24205 -0.23663 0.65523 1.54068 181 3PZ 0.16476 0.03374 -0.40371 0.37774 1.84074 182 4XX -0.08667 0.02525 0.32940 0.17286 0.14883 183 4YY -0.02585 -0.01483 -0.20874 -0.02000 0.02546 184 4ZZ 0.10204 0.01376 -0.14944 -0.10886 -0.07754 185 4XY -0.03481 0.03313 0.04771 0.01977 -0.00090 186 4XZ 0.00334 0.14638 0.16248 -0.20538 -0.20475 187 4YZ -0.09042 0.07156 0.14670 0.02157 -0.06576 188 23 H 1S 0.00908 -0.01752 -0.00151 0.06386 0.22705 189 2S 0.01746 -0.05214 -0.15429 0.23123 0.60894 156 157 158 159 160 V V V V V Eigenvalues -- 2.31852 2.37118 2.40149 2.43436 2.44805 1 1 C 1S -0.01297 0.00985 -0.01344 0.05990 -0.02190 2 2S -0.11845 0.49828 0.39313 1.20487 -0.07201 3 2PX 0.04434 -0.06010 -0.08586 0.02540 -0.00565 4 2PY 0.03136 -0.14154 -0.11426 -0.20204 -0.02942 5 2PZ -0.01881 0.05717 0.20359 -0.13389 0.04856 6 3S 0.58131 -0.59780 -0.55085 -3.65415 0.74707 7 3PX 0.12504 0.09663 0.11150 0.00912 0.10975 8 3PY -0.33931 0.76989 0.42765 1.91566 -0.19420 9 3PZ 0.10767 0.00654 0.15150 -0.47519 0.09114 10 4XX 0.39054 -0.17614 0.12063 -0.05012 -0.24899 11 4YY -0.00043 0.20309 -0.14018 -0.05847 0.20961 12 4ZZ -0.38154 -0.08524 -0.12838 -0.08244 0.04087 13 4XY -0.03314 0.06832 -0.11097 -0.02313 -0.08495 14 4XZ -0.19007 -0.00715 -0.08910 0.23957 -0.05659 15 4YZ -0.32004 -0.21482 -0.07651 0.14132 -0.09811 16 2 H 1S -0.02972 -0.21464 0.02800 -0.01567 -0.15384 17 2S 0.11643 -0.17128 -0.11857 -0.36994 0.05418 18 3 C 1S 0.01672 -0.00563 -0.00281 0.03274 0.01141 19 2S 0.20676 -0.04864 -0.02224 0.20609 0.07296 20 2PX -0.04323 -0.07417 0.03308 -0.12615 -0.00390 21 2PY -0.14716 0.04608 -0.07464 0.16064 0.02569 22 2PZ -0.05226 0.04204 -0.00974 0.08335 0.00876 23 3S -0.50136 1.15464 0.53322 0.60973 -0.42964 24 3PX 0.11500 -0.29339 -0.32134 -0.39788 0.15454 25 3PY 0.09144 -0.70986 -0.17007 0.16624 -0.10138 26 3PZ -0.25061 0.28113 0.36004 0.42581 -0.10863 27 4XX 0.43939 0.02136 0.22343 0.14484 -0.07968 28 4YY -0.22089 0.03269 0.03923 -0.25401 0.08760 29 4ZZ -0.16262 0.02010 -0.27718 0.13182 -0.01183 30 4XY -0.06919 0.17714 -0.44783 0.15902 -0.02572 31 4XZ 0.12392 0.08293 0.11267 0.29106 0.14675 32 4YZ -0.15494 -0.04234 -0.19946 0.12914 0.06962 33 4 C 1S 0.01643 0.00557 0.00277 -0.03293 0.01147 34 2S 0.20066 0.04855 0.02184 -0.20637 0.07377 35 2PX -0.04214 0.07411 -0.03281 0.12584 -0.00435 36 2PY 0.14746 0.04615 -0.07469 0.16098 -0.02607 37 2PZ -0.05337 -0.04200 0.00969 -0.08311 0.00905 38 3S -0.47234 -1.15310 -0.53191 -0.60324 -0.42777 39 3PX 0.10338 0.29291 0.32113 0.39536 0.15360 40 3PY -0.08120 -0.70964 -0.16991 0.16487 0.10109 41 3PZ -0.23992 -0.28092 -0.35983 -0.42400 -0.10762 42 4XX 0.44031 -0.02142 -0.22388 -0.14407 -0.07949 43 4YY -0.22166 -0.03285 -0.03918 0.25264 0.08718 44 4ZZ -0.16271 -0.02000 0.27741 -0.13131 -0.01162 45 4XY 0.06878 0.17705 -0.44834 0.15881 0.02498 46 4XZ 0.12184 -0.08338 -0.11331 -0.29385 0.14742 47 4YZ 0.15223 -0.04222 -0.19964 0.13002 -0.06988 48 5 C 1S -0.01267 -0.00974 0.01354 -0.05938 -0.02173 49 2S -0.11529 -0.49749 -0.39251 -1.20346 -0.06883 50 2PX 0.04294 0.06018 0.08597 -0.02536 -0.00566 51 2PY -0.03140 -0.14151 -0.11409 -0.20288 0.02992 52 2PZ -0.01759 -0.05730 -0.20393 0.13320 0.04814 53 3S 0.55971 0.59386 0.54754 3.63952 0.73713 54 3PX 0.12473 -0.09673 -0.11144 -0.01064 0.10953 55 3PY 0.32704 0.76812 0.42716 1.91201 0.18900 56 3PZ 0.10344 -0.00652 -0.15169 0.47522 0.09004 57 4XX 0.39114 0.17619 -0.12077 0.05335 -0.24924 58 4YY -0.00128 -0.20292 0.13922 0.05541 0.20944 59 4ZZ -0.38219 0.08495 0.12950 0.08261 0.04083 60 4XY 0.03457 0.06830 -0.11120 -0.02473 0.08464 61 4XZ -0.19238 0.00730 0.08963 -0.23837 -0.05579 62 4YZ 0.31799 -0.21526 -0.07754 0.13956 0.09792 63 6 H 1S -0.03001 0.21475 -0.02711 0.01837 -0.15387 64 2S 0.11393 0.17094 0.11841 0.36914 0.05314 65 7 C 1S 0.00914 0.03632 0.01024 -0.08736 0.01626 66 2S -0.14459 0.30693 0.04573 -0.54333 0.09270 67 2PX -0.00427 -0.07039 0.01124 -0.00249 -0.01812 68 2PY 0.05626 0.08807 0.06835 -0.06149 -0.01317 69 2PZ 0.02359 -0.08785 -0.01358 -0.13782 0.05325 70 3S -0.08476 -0.74543 -0.00534 4.01685 -0.50389 71 3PX 0.06408 0.12560 -0.20011 0.77256 -0.06014 72 3PY -0.01933 0.46710 -0.08428 -0.99620 -0.07489 73 3PZ 0.13406 0.51224 0.12096 -1.13793 0.18514 74 4XX 0.00334 0.41676 0.31093 -0.37368 0.08945 75 4YY 0.18294 -0.17457 -0.12150 0.21736 0.05145 76 4ZZ -0.13456 -0.23388 -0.15766 0.15007 -0.13723 77 4XY 0.13919 -0.32177 -0.11047 -0.11737 -0.03288 78 4XZ -0.02684 -0.05867 0.08414 0.01509 0.14425 79 4YZ -0.06248 -0.28827 0.41416 0.14862 0.03336 80 8 H 1S 0.09743 -0.23931 -0.21547 -0.05966 -0.02874 81 2S -0.04292 0.08095 0.02146 0.20968 0.13078 82 9 H 1S -0.00889 0.12736 -0.10379 -0.23114 -0.01514 83 2S -0.08570 -0.28069 0.06011 -0.08798 0.02037 84 10 C 1S 0.00904 -0.03637 -0.01029 0.08715 0.01602 85 2S -0.14045 -0.30703 -0.04601 0.54189 0.09081 86 2PX -0.00461 0.07045 -0.01118 0.00294 -0.01813 87 2PY -0.05568 0.08797 0.06838 -0.06198 0.01325 88 2PZ 0.02170 0.08772 0.01357 0.13727 0.05296 89 3S -0.08079 0.74716 0.00685 -4.01068 -0.49230 90 3PX 0.07117 -0.12532 0.19989 -0.77267 -0.05857 91 3PY 0.01953 0.46725 -0.08436 -0.99754 0.07758 92 3PZ 0.13132 -0.51290 -0.12215 1.13242 0.18174 93 4XX 0.00056 -0.41705 -0.31126 0.37234 0.08848 94 4YY 0.18477 0.17460 0.12057 -0.21822 0.05193 95 4ZZ -0.13469 0.23406 0.15891 -0.14785 -0.13666 96 4XY -0.14026 -0.32200 -0.11018 -0.11694 0.03318 97 4XZ -0.03007 0.05786 -0.08475 -0.01780 0.14442 98 4YZ 0.06143 -0.28831 0.41412 0.14961 -0.03350 99 11 H 1S 0.09876 0.23935 0.21522 0.05891 -0.02908 100 2S -0.04013 -0.08092 -0.02144 -0.20898 0.13126 101 12 H 1S -0.00790 -0.12731 0.10399 0.23246 -0.01572 102 2S -0.08726 0.28070 -0.05980 0.08859 0.02024 103 13 H 1S 0.02311 0.00485 0.18286 0.13491 0.10922 104 2S -0.05092 0.19356 0.09158 0.02069 -0.03248 105 14 H 1S 0.02409 -0.00520 -0.18334 -0.13661 0.10945 106 2S -0.04717 -0.19328 -0.09152 -0.02014 -0.03247 107 15 C 1S -0.00227 0.00001 -0.00001 -0.00002 0.00399 108 2S -0.17393 0.00011 0.00026 0.00084 -0.01080 109 2PX -0.05150 0.00001 0.00013 0.00033 -0.02970 110 2PY -0.00002 0.00364 0.01965 -0.01621 -0.00001 111 2PZ 0.02225 0.00006 -0.00006 -0.00023 -0.00174 112 3S 0.19886 -0.00046 0.00003 -0.00032 -0.14547 113 3PX 0.24647 -0.00030 -0.00028 -0.00090 -0.04852 114 3PY -0.00002 0.03431 -0.01715 -0.10852 0.00006 115 3PZ 0.02412 -0.00004 -0.00018 0.00015 0.23828 116 4XX 0.14744 0.00013 0.00018 0.00263 0.64707 117 4YY 0.08160 -0.00002 0.00003 0.00001 0.01947 118 4ZZ -0.19874 -0.00012 -0.00029 -0.00289 -0.64846 119 4XY -0.00102 -0.06842 -0.09065 -0.15313 0.00008 120 4XZ -0.06360 0.00009 -0.00010 0.00003 0.10463 121 4YZ -0.00055 -0.12400 -0.08206 -0.03678 0.00020 122 16 H 1S -0.02678 -0.00010 -0.00014 -0.00153 -0.34873 123 2S 0.11113 -0.00006 -0.00013 0.00021 0.17209 124 17 H 1S 0.07227 0.00005 0.00018 0.00159 0.33421 125 2S -0.08975 0.00015 0.00003 -0.00077 -0.28932 126 18 O 1S -0.00052 -0.01630 -0.00068 0.01014 -0.01358 127 2S -0.08995 -0.07077 -0.09527 -0.11026 -0.05312 128 2PX 0.00560 0.05282 -0.02073 -0.05435 0.04974 129 2PY -0.02265 0.02583 -0.02709 -0.03269 -0.00402 130 2PZ -0.01181 -0.02567 0.02204 -0.01977 0.03779 131 3S 0.17136 0.84506 0.19592 0.22180 0.33861 132 3PX 0.06385 0.13202 0.06449 0.21231 -0.13838 133 3PY 0.04467 0.16209 0.07932 0.05658 0.15512 134 3PZ -0.04369 -0.05418 -0.06390 0.05501 -0.23276 135 4XX 0.15043 -0.03332 0.03744 0.22002 -0.18515 136 4YY 0.01157 -0.01455 0.00466 -0.03538 0.04256 137 4ZZ -0.17890 -0.02752 -0.06711 -0.15248 0.07343 138 4XY -0.08739 -0.09234 -0.03305 -0.02762 -0.24478 139 4XZ 0.02336 0.17206 -0.04465 0.16054 -0.10060 140 4YZ -0.04820 -0.10961 -0.07855 -0.03394 -0.35546 141 19 O 1S -0.00082 0.01627 0.00069 -0.01020 -0.01353 142 2S -0.09091 0.07074 0.09550 0.11054 -0.05331 143 2PX 0.00651 -0.05276 0.02072 0.05459 0.04956 144 2PY 0.02187 0.02578 -0.02711 -0.03284 0.00407 145 2PZ -0.01299 0.02574 -0.02204 0.02007 0.03776 146 3S 0.18665 -0.84457 -0.19649 -0.22110 0.33810 147 3PX 0.06764 -0.13231 -0.06450 -0.21288 -0.13798 148 3PY -0.04671 0.16174 0.07951 0.05651 -0.15481 149 3PZ -0.04326 0.05415 0.06402 -0.05639 -0.23267 150 4XX 0.14935 0.03306 -0.03729 -0.22044 -0.18481 151 4YY 0.01077 0.01470 -0.00469 0.03522 0.04204 152 4ZZ -0.17801 0.02748 0.06705 0.15277 0.07381 153 4XY 0.08697 -0.09217 -0.03302 -0.02584 0.24486 154 4XZ 0.02768 -0.17237 0.04476 -0.16092 -0.10043 155 4YZ 0.04748 -0.10944 -0.07847 -0.03130 0.35532 156 20 C 1S 0.00641 -0.02960 -0.01477 -0.03482 0.00270 157 2S 0.11570 -0.67469 -0.06289 -0.35730 -0.06094 158 2PX 0.00073 0.02432 -0.06267 0.00355 0.01814 159 2PY -0.04664 -0.04955 -0.03676 -0.07584 -0.00733 160 2PZ -0.00281 -0.14802 0.03059 -0.01435 -0.01512 161 3S -0.20689 2.73283 0.64472 1.87101 -0.02105 162 3PX 0.08188 -0.45841 0.12459 0.26847 0.16474 163 3PY 0.07600 -1.25628 -0.13889 -0.59284 0.04452 164 3PZ -0.16024 1.20135 0.05261 0.40889 0.02908 165 4XX 0.09513 0.22709 0.02341 -0.08799 -0.28100 166 4YY -0.05336 0.02314 0.04592 0.07910 0.03274 167 4ZZ -0.04762 -0.14147 -0.06410 0.03230 0.27031 168 4XY -0.01207 0.07962 0.09017 0.17202 0.04727 169 4XZ 0.07129 -0.02397 0.06030 0.10260 -0.02025 170 4YZ -0.05601 0.06468 0.06189 0.15487 -0.00592 171 21 H 1S -0.01323 0.15689 -0.01271 -0.00718 -0.11101 172 2S -0.03986 0.40339 -0.02562 0.00614 0.03467 173 22 C 1S 0.00600 0.02958 0.01473 0.03473 0.00265 174 2S 0.10542 0.67392 0.06293 0.35794 -0.06127 175 2PX 0.00226 -0.02422 0.06266 -0.00309 0.01816 176 2PY 0.04733 -0.04973 -0.03671 -0.07574 0.00738 177 2PZ -0.00569 0.14793 -0.03051 0.01453 -0.01494 178 3S -0.16556 -2.73170 -0.64404 -1.87031 -0.01952 179 3PX 0.06983 0.45878 -0.12460 -0.26779 0.16643 180 3PY -0.05599 -1.25536 -0.13900 -0.59287 -0.04497 181 3PZ -0.13741 -1.20183 -0.05266 -0.40919 0.02844 182 4XX 0.09729 -0.22703 -0.02321 0.08676 -0.28113 183 4YY -0.05322 -0.02308 -0.04616 -0.07963 0.03273 184 4ZZ -0.04861 0.14142 0.06402 -0.03110 0.27043 185 4XY 0.01196 0.07938 0.09016 0.17178 -0.04723 186 4XZ 0.06886 0.02430 -0.06025 -0.10259 -0.01984 187 4YZ 0.05526 0.06428 0.06180 0.15502 0.00568 188 23 H 1S -0.01021 -0.15660 0.01277 0.00676 -0.11125 189 2S -0.03212 -0.40369 0.02546 -0.00629 0.03387 161 162 163 164 165 V V V V V Eigenvalues -- 2.45142 2.48406 2.52227 2.54540 2.59887 1 1 C 1S -0.05661 0.01409 -0.02277 -0.01261 -0.00748 2 2S -0.14596 0.27704 -0.29561 -0.67693 -0.02017 3 2PX 0.01072 -0.03302 -0.00380 -0.00831 0.03719 4 2PY -0.08079 -0.03918 0.06403 0.15939 -0.00577 5 2PZ 0.07190 0.04798 0.08621 -0.03354 -0.02226 6 3S 1.67273 -0.51938 0.92467 1.33252 0.15488 7 3PX 0.09893 0.08493 -0.32161 0.36659 0.06631 8 3PY -0.41932 0.12727 -0.48710 -0.98495 -0.15576 9 3PZ 0.16767 0.24183 0.24917 -0.14893 -0.07546 10 4XX -0.37730 -0.05339 -0.01662 0.11743 0.03220 11 4YY 0.36715 0.02821 0.03799 -0.00372 -0.18682 12 4ZZ -0.02339 -0.01888 -0.00725 0.07045 0.15737 13 4XY -0.17844 0.01728 -0.06980 0.04216 0.02878 14 4XZ -0.17457 -0.02673 -0.10171 -0.03905 -0.09867 15 4YZ -0.21337 -0.08774 -0.12823 0.10909 0.05428 16 2 H 1S -0.32157 0.03204 -0.05166 0.09872 0.11065 17 2S 0.12147 -0.03065 0.11461 0.25494 0.02797 18 3 C 1S 0.02290 -0.00316 -0.00732 -0.00400 0.00816 19 2S 0.09753 0.06930 -0.30707 -0.10933 0.07322 20 2PX 0.01294 -0.02443 0.06987 0.07500 0.03982 21 2PY 0.01041 0.00227 -0.00275 -0.03047 -0.07367 22 2PZ -0.00541 0.00902 -0.05342 -0.03741 -0.03019 23 3S -0.79975 0.16777 0.41306 -0.71733 -0.26606 24 3PX 0.29573 -0.11880 -0.28573 0.31703 0.12869 25 3PY -0.16629 0.05132 -0.02277 -0.10362 0.01865 26 3PZ -0.25740 0.17668 0.13672 -0.37528 -0.06689 27 4XX -0.06608 -0.00707 0.09893 -0.04646 -0.02815 28 4YY 0.12536 0.01317 -0.00143 0.04103 -0.06545 29 4ZZ -0.05577 -0.02215 -0.01853 0.00886 0.08411 30 4XY -0.02811 -0.08744 0.08466 -0.05401 0.08153 31 4XZ 0.32257 -0.02693 -0.11467 -0.08607 0.00709 32 4YZ 0.08015 -0.10163 0.01061 0.01100 -0.03911 33 4 C 1S 0.02253 0.00316 0.00731 0.00399 0.00825 34 2S 0.09566 -0.06932 0.30688 0.10897 0.07347 35 2PX 0.01395 0.02450 -0.06986 -0.07494 0.03986 36 2PY -0.00887 0.00230 -0.00289 -0.03055 0.07353 37 2PZ -0.00609 -0.00907 0.05350 0.03733 -0.03021 38 3S -0.80528 -0.16793 -0.41249 0.71794 -0.26897 39 3PX 0.29971 0.11890 0.28548 -0.31712 0.12940 40 3PY 0.16769 0.05151 -0.02260 -0.10400 -0.01928 41 3PZ -0.26201 -0.17666 -0.13649 0.37555 -0.06760 42 4XX -0.06775 0.00687 -0.09907 0.04652 -0.02781 43 4YY 0.12808 -0.01306 0.00149 -0.04105 -0.06595 44 4ZZ -0.05706 0.02219 0.01869 -0.00881 0.08432 45 4XY 0.02854 -0.08757 0.08461 -0.05401 -0.08141 46 4XZ 0.31922 0.02691 0.11459 0.08591 0.00773 47 4YZ -0.07890 -0.10165 0.01053 0.01108 0.03893 48 5 C 1S -0.05714 -0.01407 0.02279 0.01263 -0.00751 49 2S -0.15845 -0.27714 0.29548 0.67709 -0.01979 50 2PX 0.01051 0.03317 0.00370 0.00817 0.03737 51 2PY 0.07852 -0.03915 0.06405 0.15933 0.00603 52 2PZ 0.07294 -0.04808 -0.08607 0.03354 -0.02233 53 3S 1.70812 0.51912 -0.92501 -1.33359 0.15604 54 3PX 0.09775 -0.08482 0.32153 -0.36626 0.06648 55 3PY 0.43848 0.12753 -0.48716 -0.98530 0.15565 56 3PZ 0.17244 -0.24182 -0.24957 0.14791 -0.07565 57 4XX -0.37681 0.05328 0.01647 -0.11703 0.03201 58 4YY 0.36752 -0.02819 -0.03787 0.00331 -0.18654 59 4ZZ -0.02195 0.01903 0.00737 -0.07051 0.15709 60 4XY 0.17766 0.01723 -0.06993 0.04206 -0.02831 61 4XZ -0.17613 0.02677 0.10185 0.03921 -0.09891 62 4YZ 0.21488 -0.08814 -0.12821 0.10894 -0.05462 63 6 H 1S -0.32124 -0.03187 0.05164 -0.09847 0.11035 64 2S 0.12526 0.03056 -0.11467 -0.25500 0.02783 65 7 C 1S 0.02612 0.01997 0.05254 -0.00478 0.00354 66 2S 0.16550 0.23775 0.42368 -0.09468 -0.24079 67 2PX -0.05149 -0.01960 -0.03159 0.04953 0.03309 68 2PY -0.04604 0.03117 0.05660 -0.04509 0.03154 69 2PZ 0.06968 -0.02880 -0.01277 0.09524 0.10862 70 3S -0.77066 -0.74714 -2.12521 -0.32603 0.06839 71 3PX -0.02484 0.09973 0.48460 -0.90795 -0.19704 72 3PY -0.07552 0.27898 0.64313 0.11234 -0.08508 73 3PZ 0.54054 0.24628 0.90299 -0.32750 -0.21707 74 4XX 0.16141 0.09310 0.01386 0.04822 0.08429 75 4YY 0.09140 -0.09088 -0.18741 0.10934 0.01258 76 4ZZ -0.25664 -0.03804 0.15164 -0.14343 -0.00197 77 4XY 0.03549 -0.02009 0.32901 -0.16369 -0.06080 78 4XZ 0.31732 0.09034 0.41040 -0.42657 -0.02401 79 4YZ 0.11007 -0.03787 -0.06769 -0.10371 0.03732 80 8 H 1S 0.07850 0.01598 0.46459 -0.31646 -0.11716 81 2S -0.05245 0.09427 -0.07195 -0.10231 0.06642 82 9 H 1S -0.13432 -0.02088 -0.28870 0.42923 0.03847 83 2S -0.06059 -0.07878 -0.13412 0.20593 0.15187 84 10 C 1S 0.02694 -0.01999 -0.05254 0.00475 0.00355 85 2S 0.17024 -0.23777 -0.42371 0.09468 -0.24044 86 2PX -0.05143 0.01963 0.03154 -0.04951 0.03296 87 2PY 0.04544 0.03119 0.05661 -0.04505 -0.03161 88 2PZ 0.07109 0.02882 0.01278 -0.09541 0.10852 89 3S -0.80854 0.74734 2.12551 0.32676 0.06769 90 3PX -0.03229 -0.09987 -0.48426 0.90806 -0.19593 91 3PY 0.06559 0.27904 0.64358 0.11208 0.08518 92 3PZ 0.55105 -0.24630 -0.90265 0.32749 -0.21662 93 4XX 0.16402 -0.09305 -0.01370 -0.04857 0.08421 94 4YY 0.08940 0.09078 0.18759 -0.10938 0.01271 95 4ZZ -0.25715 0.03808 -0.15198 0.14379 -0.00208 96 4XY -0.03716 -0.02003 0.32917 -0.16387 0.06090 97 4XZ 0.31780 -0.09050 -0.41011 0.42617 -0.02380 98 4YZ -0.10802 -0.03782 -0.06746 -0.10378 -0.03723 99 11 H 1S 0.07973 -0.01604 -0.46453 0.31642 -0.11694 100 2S -0.05483 -0.09437 0.07187 0.10235 0.06688 101 12 H 1S -0.13239 0.02093 0.28864 -0.42918 0.03835 102 2S -0.05960 0.07887 0.13399 -0.20600 0.15154 103 13 H 1S 0.19202 -0.00540 -0.05259 -0.03167 -0.03726 104 2S -0.08711 0.06932 0.08896 -0.07028 -0.00628 105 14 H 1S 0.19018 0.00535 0.05257 0.03158 -0.03694 106 2S -0.08751 -0.06933 -0.08888 0.07036 -0.00658 107 15 C 1S 0.01008 -0.00002 -0.00002 -0.00003 0.07432 108 2S -0.17425 0.00001 -0.00018 0.00022 -0.43884 109 2PX -0.08400 0.00005 0.00001 0.00015 -0.37914 110 2PY -0.00012 -0.08051 0.00677 0.02815 -0.00008 111 2PZ 0.05888 -0.00009 -0.00002 -0.00014 0.41692 112 3S -0.06414 0.00039 0.00071 0.00069 -2.14715 113 3PX 0.10973 0.00020 0.00035 0.00010 -0.79034 114 3PY -0.00058 -0.05014 0.12111 0.02714 -0.00006 115 3PZ 0.03779 -0.00014 -0.00020 -0.00015 0.57003 116 4XX -0.36479 0.00005 -0.00028 -0.00011 0.10331 117 4YY 0.01300 -0.00005 0.00027 0.00018 0.02710 118 4ZZ 0.41221 -0.00004 0.00005 -0.00016 0.04203 119 4XY -0.00089 -0.03672 -0.16065 -0.09174 -0.00011 120 4XZ 0.04279 -0.00014 -0.00018 -0.00016 0.56723 121 4YZ -0.00044 0.00417 -0.31413 -0.17766 -0.00016 122 16 H 1S 0.21743 -0.00002 0.00017 0.00002 -0.01737 123 2S -0.01181 0.00002 -0.00004 -0.00009 0.04502 124 17 H 1S -0.23078 0.00000 -0.00020 -0.00001 0.09797 125 2S 0.09244 -0.00002 0.00012 -0.00006 0.06391 126 18 O 1S 0.00134 0.00300 -0.02142 0.00521 -0.06144 127 2S -0.08205 0.21707 -0.01883 -0.11416 -0.92386 128 2PX -0.02050 -0.00666 0.06430 -0.05067 0.01499 129 2PY -0.01434 0.08675 0.00857 -0.02704 -0.08659 130 2PZ -0.02195 -0.05663 0.02610 0.01069 -0.02241 131 3S 0.11950 -0.43925 0.63128 -0.06649 3.05681 132 3PX 0.05133 0.10926 -0.04497 0.01805 0.25848 133 3PY 0.05290 -0.32737 0.19741 0.05691 1.28062 134 3PZ 0.09396 0.24634 -0.10326 0.03736 -0.01262 135 4XX 0.02463 0.38478 0.11891 0.26113 -0.22181 136 4YY 0.04351 -0.12839 0.07769 0.08042 0.37426 137 4ZZ -0.06043 -0.21913 -0.31333 -0.30768 -0.42550 138 4XY 0.10952 -0.02725 -0.05740 0.04570 0.09069 139 4XZ 0.00784 0.23573 0.06030 -0.03232 -0.31722 140 4YZ 0.20270 0.24652 -0.16003 -0.04137 0.09802 141 19 O 1S 0.00124 -0.00299 0.02145 -0.00517 -0.06143 142 2S -0.08086 -0.21673 0.01904 0.11481 -0.92387 143 2PX -0.01994 0.00672 -0.06430 0.05064 0.01494 144 2PY 0.01406 0.08667 0.00862 -0.02708 0.08668 145 2PZ -0.02171 0.05662 -0.02610 -0.01070 -0.02231 146 3S 0.11667 0.43850 -0.63221 0.06427 3.05701 147 3PX 0.04890 -0.10930 0.04507 -0.01811 0.25887 148 3PY -0.05236 -0.32698 0.19765 0.05779 -1.28068 149 3PZ 0.09332 -0.24644 0.10337 -0.03717 -0.01355 150 4XX 0.02218 -0.38465 -0.11870 -0.26093 -0.22189 151 4YY 0.04419 0.12802 -0.07748 -0.08046 0.37435 152 4ZZ -0.05899 0.21943 0.31304 0.30773 -0.42555 153 4XY -0.10996 -0.02713 -0.05757 0.04559 -0.09073 154 4XZ 0.00598 -0.23566 -0.06020 0.03266 -0.31698 155 4YZ -0.20302 0.24648 -0.16052 -0.04167 -0.09730 156 20 C 1S 0.00823 0.01125 -0.00396 0.01697 0.03376 157 2S -0.12806 -0.50999 -0.11125 0.54548 0.01659 158 2PX -0.03136 0.09564 0.00967 -0.06943 0.22947 159 2PY 0.02361 0.16250 -0.01941 -0.01107 -0.15498 160 2PZ -0.03422 -0.09462 -0.07574 0.10296 -0.09638 161 3S -0.03817 0.01839 0.83669 -1.62134 -0.72452 162 3PX -0.02108 0.66317 -0.75519 -0.05598 0.40333 163 3PY -0.08274 0.40203 -0.74037 0.67678 0.21340 164 3PZ 0.01574 0.27177 0.74670 -0.52549 -0.53880 165 4XX 0.10048 -0.29382 -0.01470 -0.30034 -0.09036 166 4YY 0.04576 -0.23433 0.00370 0.03063 0.09001 167 4ZZ -0.07393 0.62805 0.04068 0.17408 0.03623 168 4XY -0.02985 -0.29753 0.31640 0.32437 -0.04173 169 4XZ 0.03706 -0.02316 -0.13599 -0.14580 0.39501 170 4YZ 0.02781 -0.11556 0.23719 0.26335 -0.00571 171 21 H 1S 0.05282 -0.23454 0.20500 -0.01226 0.01939 172 2S 0.02949 -0.00312 0.36677 -0.13923 -0.19955 173 22 C 1S 0.00862 -0.01126 0.00397 -0.01698 0.03371 174 2S -0.12345 0.51050 0.11148 -0.54543 0.01570 175 2PX -0.03128 -0.09581 -0.00975 0.06921 0.22947 176 2PY -0.02439 0.16256 -0.01949 -0.01113 0.15540 177 2PZ -0.03390 0.09482 0.07575 -0.10288 -0.09647 178 3S -0.06005 -0.01806 -0.83702 1.62174 -0.72062 179 3PX -0.02405 -0.66290 0.75507 0.05544 0.40313 180 3PY 0.07569 0.40170 -0.73986 0.67640 -0.21082 181 3PZ 0.01045 -0.27165 -0.74738 0.52628 -0.53779 182 4XX 0.10124 0.29370 0.01506 0.30052 -0.09030 183 4YY 0.04498 0.23431 -0.00406 -0.03104 0.09056 184 4ZZ -0.07431 -0.62800 -0.04080 -0.17387 0.03594 185 4XY 0.03164 -0.29743 0.31625 0.32436 0.04132 186 4XZ 0.03591 0.02290 0.13622 0.14568 0.39504 187 4YZ -0.02594 -0.11451 0.23711 0.26342 0.00631 188 23 H 1S 0.05281 0.23402 -0.20472 0.01235 0.01937 189 2S 0.02912 0.00320 -0.36700 0.13927 -0.19902 166 167 168 169 170 V V V V V Eigenvalues -- 2.62736 2.64516 2.67571 2.69296 2.69442 1 1 C 1S -0.05664 -0.05178 -0.01611 0.00460 -0.00421 2 2S 0.00704 -0.62618 -0.01394 -0.19563 -0.06591 3 2PX 0.18060 0.13229 0.07428 0.13867 -0.18814 4 2PY -0.15201 0.03978 -0.04991 0.03640 0.06760 5 2PZ -0.10581 -0.11425 -0.06726 -0.11696 0.26303 6 3S 1.49457 3.28003 0.56653 0.84991 -0.13887 7 3PX 0.29041 0.49630 0.24073 0.08627 -0.61824 8 3PY -0.66778 -1.76729 -0.22704 -0.50853 0.02661 9 3PZ -0.09943 -0.14154 0.18647 -0.09146 0.86732 10 4XX 0.03649 -0.08713 0.19029 0.29844 -0.21725 11 4YY -0.39044 0.18174 0.02079 0.13422 -0.24683 12 4ZZ 0.29672 -0.00332 -0.14530 -0.33617 0.40236 13 4XY -0.19780 -0.21159 -0.07120 -0.08204 0.43746 14 4XZ -0.63529 -0.23455 -0.05634 -0.08671 0.03893 15 4YZ 0.18439 0.10300 -0.17768 -0.03399 -0.52117 16 2 H 1S 0.20376 -0.05724 -0.01423 -0.06750 0.12480 17 2S 0.03418 0.33755 0.13658 0.12985 -0.06021 18 3 C 1S 0.03661 0.09122 -0.00242 0.05496 -0.02361 19 2S -0.07545 0.29591 -0.03138 0.06389 0.08063 20 2PX 0.27701 0.11463 0.01137 0.02610 -0.16252 21 2PY -0.27474 0.18542 -0.12261 0.22653 0.03057 22 2PZ -0.20692 -0.07038 -0.02532 -0.04251 0.16340 23 3S -0.96602 -4.83323 0.18490 -2.07204 0.97776 24 3PX 0.41458 1.32119 0.09818 0.44252 -0.34261 25 3PY -0.05004 1.45877 -0.45549 0.75147 0.39516 26 3PZ -0.39191 -1.40637 -0.32089 -0.36133 0.29186 27 4XX -0.07541 0.19371 0.09678 0.37401 0.12557 28 4YY -0.09054 -0.44862 0.24096 -0.44762 -0.20336 29 4ZZ 0.16482 0.23935 -0.26489 0.10071 0.19556 30 4XY 0.31762 -0.10316 0.11065 -0.11716 -0.10285 31 4XZ 0.24142 0.46337 0.11111 0.16891 -0.39790 32 4YZ -0.24322 0.23616 -0.32435 -0.27686 0.14139 33 4 C 1S 0.03638 -0.09129 0.00245 -0.05564 -0.02206 34 2S -0.07615 -0.29575 0.03124 -0.06168 0.08219 35 2PX 0.27674 -0.11520 -0.01102 -0.03088 -0.16162 36 2PY 0.27583 0.18485 -0.12219 0.22532 -0.03691 37 2PZ -0.20674 0.07088 0.02503 0.04738 0.16212 38 3S -0.95565 4.83570 -0.18541 2.09986 0.92029 39 3PX 0.41206 -1.32252 -0.09774 -0.45268 -0.32999 40 3PY 0.05466 1.45719 -0.45610 0.73970 -0.41559 41 3PZ -0.38978 1.40841 0.32035 0.37044 0.28145 42 4XX -0.07546 -0.19362 -0.09677 -0.37029 0.13589 43 4YY -0.08932 0.44833 -0.24096 0.44198 -0.21529 44 4ZZ 0.16372 -0.23911 0.26503 -0.09544 0.19809 45 4XY -0.31772 -0.10262 0.11036 -0.11425 0.10629 46 4XZ 0.24043 -0.46415 -0.11094 -0.18023 -0.39270 47 4YZ 0.24403 0.23605 -0.32450 -0.28063 -0.13378 48 5 C 1S -0.05659 0.05190 0.01601 -0.00465 -0.00410 49 2S 0.00793 0.62634 0.01387 0.19361 -0.07111 50 2PX 0.18023 -0.13265 -0.07423 -0.14407 -0.18412 51 2PY 0.15232 0.03938 -0.04987 0.03418 -0.06874 52 2PZ -0.10552 0.11446 0.06734 0.12440 0.25958 53 3S 1.48993 -3.28399 -0.56440 -0.85555 -0.11527 54 3PX 0.28967 -0.49610 -0.24051 -0.10371 -0.61533 55 3PY 0.66524 -1.76940 -0.22579 -0.51028 -0.01342 56 3PZ -0.09855 0.14077 -0.18566 0.11514 0.86431 57 4XX 0.03661 0.08761 -0.19028 -0.30407 -0.20819 58 4YY -0.39036 -0.18184 -0.02172 -0.14104 -0.24386 59 4ZZ 0.29649 0.00305 0.14601 0.34701 0.39299 60 4XY 0.19808 -0.21209 -0.07141 -0.09468 -0.43490 61 4XZ -0.63462 0.23552 0.05534 0.08835 0.03582 62 4YZ -0.18485 0.10333 -0.17743 -0.01974 0.52161 63 6 H 1S 0.20384 0.05723 0.01485 0.07094 0.12283 64 2S 0.03380 -0.33798 -0.13659 -0.13172 -0.05653 65 7 C 1S 0.02350 0.02586 -0.04801 0.00160 0.04184 66 2S 0.03998 -0.03657 -0.01593 0.28919 -0.04574 67 2PX -0.04959 -0.01438 0.02158 -0.01008 -0.06533 68 2PY -0.11840 0.01563 -0.20960 0.01814 -0.08301 69 2PZ 0.11417 0.11235 0.02066 -0.06678 0.18514 70 3S -0.49178 -1.44444 0.83019 -0.90371 -0.79545 71 3PX 0.03207 -0.28915 -0.31651 0.25579 -0.07438 72 3PY 0.04260 0.42309 -0.69478 0.42885 -0.20566 73 3PZ 0.33204 0.32302 0.11515 0.22397 0.45822 74 4XX 0.20435 0.11994 -0.36896 -0.12428 0.22899 75 4YY -0.04568 -0.07506 0.65247 -0.01986 0.13065 76 4ZZ -0.11198 0.03898 -0.40750 0.02910 -0.29314 77 4XY 0.00333 0.01508 0.08496 0.15990 -0.07950 78 4XZ -0.00066 -0.04248 0.02770 -0.13292 0.16418 79 4YZ 0.20603 -0.04421 -0.11773 -0.32766 0.25893 80 8 H 1S -0.02360 0.01128 0.07768 0.16860 -0.03780 81 2S 0.04299 -0.05034 -0.15067 0.06169 -0.04708 82 9 H 1S -0.06360 0.07374 0.10661 0.08885 -0.03698 83 2S -0.05834 0.03261 0.01696 -0.15835 -0.02908 84 10 C 1S 0.02339 -0.02592 0.04810 -0.00047 0.04180 85 2S 0.03960 0.03614 0.01588 -0.29063 -0.03770 86 2PX -0.04953 0.01449 -0.02171 0.00830 -0.06568 87 2PY 0.11867 0.01543 -0.20931 0.02022 0.08255 88 2PZ 0.11419 -0.11247 -0.02041 0.07183 0.18318 89 3S -0.48724 1.44597 -0.83186 0.88219 -0.81880 90 3PX 0.03108 0.28928 0.31654 -0.25788 -0.06732 91 3PY -0.04065 0.42357 -0.69452 0.43464 0.19396 92 3PZ 0.33124 -0.32377 -0.11448 -0.21170 0.46451 93 4XX 0.20372 -0.12025 0.36947 0.13028 0.22474 94 4YY -0.04438 0.07515 -0.65221 0.02392 0.13095 95 4ZZ -0.11282 -0.03876 0.40692 -0.03735 -0.29263 96 4XY -0.00291 0.01510 0.08531 0.16213 0.07486 97 4XZ -0.00018 0.04228 -0.02742 0.13753 0.16092 98 4YZ -0.20624 -0.04382 -0.11909 -0.33437 -0.24910 99 11 H 1S -0.02381 -0.01140 -0.07775 -0.16969 -0.03282 100 2S 0.04264 0.05049 0.15063 -0.06291 -0.04553 101 12 H 1S -0.06354 -0.07361 -0.10675 -0.08971 -0.03455 102 2S -0.05802 -0.03247 -0.01707 0.15768 -0.03370 103 13 H 1S -0.09966 0.20984 -0.07997 0.00674 -0.11828 104 2S -0.07909 -0.56169 0.02387 -0.12676 0.10609 105 14 H 1S -0.10001 -0.20980 0.07969 -0.01002 -0.11807 106 2S -0.07799 0.56199 -0.02386 0.12985 0.10263 107 15 C 1S -0.01677 0.00003 -0.00002 -0.00015 -0.01206 108 2S 0.00902 -0.00003 0.00010 -0.00049 -0.01421 109 2PX 0.06137 -0.00012 0.00010 0.00037 0.03738 110 2PY 0.00002 0.25154 0.17491 -0.26560 0.00353 111 2PZ -0.08964 0.00023 -0.00009 -0.00083 -0.06557 112 3S 0.59914 -0.00104 0.00072 0.00525 0.41467 113 3PX 0.27669 -0.00037 0.00042 0.00306 0.24180 114 3PY -0.00002 0.35151 0.23174 -0.32580 0.00433 115 3PZ -0.12387 0.00033 -0.00010 -0.00056 -0.04751 116 4XX 0.00342 0.00016 0.00005 -0.00044 -0.02283 117 4YY -0.01669 0.00004 -0.00003 0.00030 0.00860 118 4ZZ 0.00403 -0.00017 -0.00004 0.00056 0.03934 119 4XY 0.00002 0.26261 0.17535 -0.26203 0.00351 120 4XZ -0.14428 0.00027 -0.00018 -0.00110 -0.09206 121 4YZ 0.00004 -0.26588 -0.18260 0.26968 -0.00359 122 16 H 1S -0.00071 -0.00006 0.00000 0.00036 0.02309 123 2S 0.02553 0.00005 0.00008 0.00052 0.04218 124 17 H 1S -0.03127 0.00008 -0.00007 -0.00072 -0.05771 125 2S -0.06384 0.00007 -0.00004 -0.00054 -0.03421 126 18 O 1S 0.01853 -0.02780 -0.01417 0.01326 0.00079 127 2S 0.21331 -0.11781 -0.06522 0.19205 0.09809 128 2PX -0.00914 0.04496 0.02455 -0.00791 0.01150 129 2PY 0.01349 0.02119 0.01439 -0.01862 0.00623 130 2PZ -0.00166 -0.01140 -0.01158 0.01814 0.00403 131 3S -0.78452 0.39945 0.19313 -0.51378 -0.26888 132 3PX -0.09400 -0.18569 -0.13900 0.10568 0.02303 133 3PY -0.29158 0.22106 0.11341 -0.21994 -0.14743 134 3PZ 0.03290 0.07106 0.08067 -0.13689 -0.08295 135 4XX 0.04063 -0.11740 -0.07668 0.06007 0.04754 136 4YY -0.06717 0.13532 0.09206 -0.16172 -0.09739 137 4ZZ 0.11388 -0.10251 -0.04297 0.08593 0.04197 138 4XY -0.05741 -0.05744 -0.08124 0.10538 0.03294 139 4XZ 0.08947 -0.21087 -0.10430 0.09111 -0.02179 140 4YZ -0.01689 0.08579 0.06950 -0.10061 -0.03874 141 19 O 1S 0.01854 0.02773 0.01420 -0.01325 0.00112 142 2S 0.21359 0.11713 0.06581 -0.18991 0.10312 143 2PX -0.00910 -0.04490 -0.02454 0.00823 0.01137 144 2PY -0.01355 0.02120 0.01430 -0.01861 -0.00571 145 2PZ -0.00174 0.01135 0.01157 -0.01805 0.00451 146 3S -0.78555 -0.39680 -0.19499 0.50797 -0.28170 147 3PX -0.09443 0.18588 0.13884 -0.10480 0.02586 148 3PY 0.29188 0.22004 0.11432 -0.21694 0.15302 149 3PZ 0.03345 -0.07091 -0.08058 0.13445 -0.08661 150 4XX 0.04065 0.11730 0.07697 -0.05910 0.04902 151 4YY -0.06713 -0.13536 -0.09265 0.15992 -0.10176 152 4ZZ 0.11396 0.10237 0.04338 -0.08535 0.04426 153 4XY 0.05756 -0.05765 -0.08120 0.10429 -0.03575 154 4XZ 0.08963 0.21038 0.10426 -0.09133 -0.01950 155 4YZ 0.01667 0.08562 0.06946 -0.09934 0.04133 156 20 C 1S -0.00067 0.03922 0.02974 -0.03021 0.00227 157 2S -0.05856 0.17751 0.08301 -0.10886 0.00421 158 2PX -0.10515 -0.08470 -0.01837 0.00634 0.00625 159 2PY 0.02313 0.24111 0.18967 -0.23517 0.00353 160 2PZ 0.02043 0.06668 0.03236 -0.03776 -0.02191 161 3S 0.22627 -1.67178 -1.23684 1.21429 -0.09496 162 3PX -0.08626 0.03280 0.12139 0.01713 0.00573 163 3PY 0.03990 0.89168 0.76138 -0.74890 -0.04200 164 3PZ 0.09832 -0.46074 -0.27494 0.09480 0.01802 165 4XX 0.01267 0.21774 0.22603 -0.23855 -0.00723 166 4YY -0.00172 -0.43722 -0.37461 0.48179 0.00034 167 4ZZ 0.05108 0.17944 0.11294 -0.16628 -0.00673 168 4XY 0.01047 -0.10101 -0.03278 -0.02024 0.03042 169 4XZ -0.14144 -0.13120 0.01441 -0.02471 -0.00779 170 4YZ -0.00193 0.05077 0.13347 -0.15487 -0.02469 171 21 H 1S -0.05754 -0.00439 0.07115 -0.11226 -0.00795 172 2S 0.02632 -0.19620 -0.19762 0.15532 0.06482 173 22 C 1S -0.00059 -0.03921 -0.02974 0.03027 0.00144 174 2S -0.05808 -0.17727 -0.08313 0.10951 0.00104 175 2PX -0.10489 0.08505 0.01830 -0.00621 0.00637 176 2PY -0.02349 0.24146 0.18969 -0.23514 0.00273 177 2PZ 0.02043 -0.06659 -0.03222 0.03708 -0.02293 178 3S 0.22253 1.67118 1.23734 -1.21710 -0.06081 179 3PX -0.08577 -0.03236 -0.12144 -0.01688 0.00565 180 3PY -0.04167 0.89082 0.76108 -0.74772 0.06287 181 3PZ 0.09758 0.46080 0.27576 -0.09550 0.02138 182 4XX 0.01292 -0.21793 -0.22600 0.23823 -0.01342 183 4YY -0.00237 0.43704 0.37438 -0.48140 0.01310 184 4ZZ 0.05134 -0.17931 -0.11269 0.16570 -0.01120 185 4XY -0.01042 -0.10111 -0.03285 -0.02091 -0.02980 186 4XZ -0.14116 0.13154 -0.01471 0.02470 -0.00857 187 4YZ 0.00141 0.05149 0.13409 -0.15489 0.02879 188 23 H 1S -0.05725 0.00422 -0.07140 0.11216 -0.01085 189 2S 0.02593 0.19596 0.19782 -0.15384 0.06928 171 172 173 174 175 V V V V V Eigenvalues -- 2.73616 2.76584 2.80385 2.86682 2.87987 1 1 C 1S 0.07982 -0.00429 0.01701 0.00218 -0.01091 2 2S 0.83719 -0.03544 0.48238 0.16634 -0.07337 3 2PX -0.12908 0.01692 -0.04240 0.00103 0.02459 4 2PY 0.01606 -0.00263 -0.08059 -0.02807 -0.00831 5 2PZ -0.01716 -0.01872 0.09849 -0.04603 -0.02217 6 3S -4.27661 0.16553 -1.05837 -0.35883 0.44478 7 3PX -0.17301 0.02321 -0.05197 0.08356 0.04698 8 3PY 1.91991 -0.03253 0.68757 0.18270 -0.15625 9 3PZ -0.39664 -0.11312 0.18553 -0.05287 -0.17430 10 4XX 0.23967 0.02707 -0.18579 0.02003 0.03292 11 4YY -0.16911 0.01148 -0.00190 -0.02501 0.00302 12 4ZZ -0.29032 -0.03062 0.05347 -0.06298 -0.02614 13 4XY 0.19875 -0.03034 -0.03044 -0.01936 -0.04581 14 4XZ 0.28919 -0.00091 -0.04601 0.01693 -0.03654 15 4YZ 0.07359 0.02833 -0.12959 0.04423 0.04016 16 2 H 1S 0.11603 -0.02576 -0.04153 0.01883 -0.02164 17 2S -0.44593 0.01715 -0.11996 -0.05350 0.03667 18 3 C 1S -0.03640 0.00328 -0.00786 -0.00507 0.00695 19 2S -0.29383 0.06022 -0.04153 0.01537 0.13549 20 2PX -0.12051 0.00305 -0.03308 -0.00521 0.01190 21 2PY 0.19059 -0.00790 0.00854 -0.03253 -0.04005 22 2PZ 0.08429 -0.01772 0.01757 -0.00479 -0.02911 23 3S 3.14385 -0.21160 1.03578 0.26911 -0.42680 24 3PX -1.22942 0.08395 -0.40712 -0.03807 0.19529 25 3PY -0.53646 -0.05104 -0.22343 -0.14411 -0.04249 26 3PZ 1.31354 -0.02385 0.38903 0.03316 -0.09435 27 4XX 0.22864 -0.02257 -0.00551 -0.01802 -0.04920 28 4YY -0.29275 0.00220 0.00587 0.04842 -0.01575 29 4ZZ 0.05807 -0.00937 0.01542 -0.05300 0.00274 30 4XY -0.06430 0.00880 0.03100 0.01528 0.02440 31 4XZ -0.34500 0.03777 -0.02881 0.03102 0.06106 32 4YZ -0.20055 -0.00511 0.01939 -0.04909 -0.01931 33 4 C 1S 0.03640 0.00319 0.00785 0.00507 0.00693 34 2S 0.29417 0.05966 0.04150 -0.01540 0.13542 35 2PX 0.12044 0.00281 0.03301 0.00523 0.01198 36 2PY 0.19081 0.00771 0.00845 -0.03251 0.04033 37 2PZ -0.08420 -0.01753 -0.01746 0.00478 -0.02918 38 3S -3.14477 -0.20458 -1.03557 -0.26894 -0.42638 39 3PX 1.22986 0.08145 0.40699 0.03806 0.19560 40 3PY -0.53521 0.05268 -0.22294 -0.14418 0.04359 41 3PZ -1.31436 -0.02134 -0.38910 -0.03329 -0.09465 42 4XX -0.22855 -0.02238 0.00546 0.01806 -0.04940 43 4YY 0.29282 0.00194 -0.00581 -0.04839 -0.01537 44 4ZZ -0.05845 -0.00931 -0.01540 0.05294 0.00256 45 4XY -0.06479 -0.00884 0.03107 0.01532 -0.02461 46 4XZ 0.34522 0.03710 0.02872 -0.03099 0.06124 47 4YZ -0.20018 0.00533 0.01931 -0.04916 0.01954 48 5 C 1S -0.07984 -0.00415 -0.01697 -0.00219 -0.01091 49 2S -0.83730 -0.03357 -0.48250 -0.16634 -0.07335 50 2PX 0.12905 0.01662 0.04253 -0.00104 0.02473 51 2PY 0.01616 0.00271 -0.08056 -0.02810 0.00842 52 2PZ 0.01721 -0.01865 -0.09842 0.04603 -0.02234 53 3S 4.27805 0.15716 1.05769 0.35898 0.44507 54 3PX 0.17203 0.02302 0.05173 -0.08372 0.04735 55 3PY 1.92046 0.02863 0.68725 0.18276 0.15637 56 3PZ 0.39774 -0.11380 -0.18532 0.05330 -0.17482 57 4XX -0.24019 0.02716 0.18557 -0.02005 0.03300 58 4YY 0.16965 0.01114 0.00225 0.02495 0.00312 59 4ZZ 0.29036 -0.03093 -0.05352 0.06306 -0.02627 60 4XY 0.19865 0.02997 -0.03045 -0.01942 0.04601 61 4XZ -0.28939 -0.00033 0.04628 -0.01706 -0.03653 62 4YZ 0.07341 -0.02842 -0.12954 0.04429 -0.04050 63 6 H 1S -0.11633 -0.02554 0.04140 -0.01882 -0.02167 64 2S 0.44622 0.01619 0.11994 0.05353 0.03662 65 7 C 1S -0.03527 -0.00442 0.01176 -0.00772 -0.00607 66 2S -0.21500 -0.04652 0.27631 -0.03908 0.02152 67 2PX 0.06088 0.00917 -0.05048 0.01275 -0.01708 68 2PY 0.12116 0.01041 -0.04001 0.01736 -0.00858 69 2PZ -0.20592 -0.00079 -0.06667 -0.02575 -0.00319 70 3S 2.28202 0.12237 -0.19890 0.33545 0.04036 71 3PX 0.34292 -0.03117 0.49670 -0.02476 0.05187 72 3PY 0.21161 0.01814 -0.04642 -0.02013 0.04512 73 3PZ -0.97222 -0.04512 0.40335 -0.15959 0.01754 74 4XX -0.01245 -0.00321 -0.06125 -0.01235 -0.01494 75 4YY -0.35552 -0.00798 0.13328 -0.04040 -0.02506 76 4ZZ 0.36194 0.01959 -0.14072 0.04832 0.00301 77 4XY 0.04703 0.00772 -0.04531 0.00382 0.02315 78 4XZ -0.17513 0.00254 0.08612 -0.02017 0.01359 79 4YZ -0.15817 -0.01573 0.03258 -0.01511 -0.01009 80 8 H 1S -0.09111 0.00564 0.11178 -0.02477 0.02017 81 2S -0.08267 -0.05622 0.10175 -0.00539 0.00219 82 9 H 1S -0.08222 -0.00716 -0.06372 -0.00164 -0.02118 83 2S -0.07242 0.01796 -0.22392 0.01489 -0.02809 84 10 C 1S 0.03529 -0.00448 -0.01176 0.00773 -0.00607 85 2S 0.21528 -0.04695 -0.27634 0.03917 0.02153 86 2PX -0.06098 0.00927 0.05052 -0.01279 -0.01703 87 2PY 0.12111 -0.01057 -0.04008 0.01736 0.00847 88 2PZ 0.20601 -0.00116 0.06663 0.02580 -0.00326 89 3S -2.28273 0.12696 0.19915 -0.33594 0.04040 90 3PX -0.34349 -0.03050 -0.49666 0.02470 0.05171 91 3PY 0.21082 -0.01828 -0.04624 -0.02011 -0.04555 92 3PZ 0.97281 -0.04682 -0.40367 0.15975 0.01711 93 4XX 0.01234 -0.00319 0.06132 0.01236 -0.01487 94 4YY 0.35575 -0.00851 -0.13331 0.04044 -0.02539 95 4ZZ -0.36217 0.02013 0.14070 -0.04840 0.00329 96 4XY 0.04687 -0.00768 -0.04527 0.00381 -0.02319 97 4XZ 0.17557 0.00231 -0.08622 0.02026 0.01344 98 4YZ -0.15764 0.01579 0.03243 -0.01511 0.01012 99 11 H 1S 0.09120 0.00542 -0.11179 0.02478 0.02011 100 2S 0.08238 -0.05644 -0.10178 0.00548 0.00215 101 12 H 1S 0.08217 -0.00737 0.06376 0.00164 -0.02114 102 2S 0.07241 0.01780 0.22398 -0.01488 -0.02798 103 13 H 1S -0.12356 0.02216 0.01169 -0.00244 0.02010 104 2S 0.42525 -0.00083 0.13493 0.01609 -0.02759 105 14 H 1S 0.12363 0.02194 -0.01167 0.00241 0.02006 106 2S -0.42540 0.00002 -0.13488 -0.01611 -0.02758 107 15 C 1S 0.00001 0.02776 0.00004 -0.00002 -0.07868 108 2S 0.00024 -0.01883 -0.00021 -0.00004 0.25228 109 2PX 0.00006 -0.05946 -0.00016 0.00003 0.29573 110 2PY 0.39065 -0.00100 0.51811 -0.34028 0.00025 111 2PZ 0.00009 0.07571 0.00037 -0.00013 -0.32695 112 3S -0.00033 -0.75747 -0.00093 0.00046 2.15176 113 3PX 0.00008 -0.00957 -0.00030 -0.00006 0.37835 114 3PY 0.38403 -0.00095 0.28907 -0.32209 0.00017 115 3PZ -0.00003 -0.03172 0.00008 -0.00005 -0.35508 116 4XX 0.00036 0.39432 0.00015 -0.00024 -0.35298 117 4YY -0.00059 -0.74231 -0.00004 0.00033 0.56649 118 4ZZ 0.00022 0.40231 0.00000 -0.00010 -0.24822 119 4XY 0.35242 -0.00063 0.39864 -0.12390 0.00005 120 4XZ -0.00014 -0.14336 0.00024 0.00008 -0.16516 121 4YZ -0.31649 0.00031 -0.32462 0.27954 0.00028 122 16 H 1S -0.00009 -0.07784 -0.00004 0.00004 0.00243 123 2S 0.00014 0.16851 0.00002 -0.00013 -0.15175 124 17 H 1S -0.00012 -0.09318 0.00000 0.00006 -0.05887 125 2S 0.00023 0.22024 0.00023 -0.00016 -0.15263 126 18 O 1S -0.02202 -0.04848 -0.03129 0.03040 0.00134 127 2S -0.42711 -0.32874 -0.85440 0.04201 0.00661 128 2PX -0.00657 -0.00129 -0.05071 -0.02993 -0.04385 129 2PY 0.00625 0.07691 -0.04198 -0.02987 0.05009 130 2PZ -0.01051 0.00315 0.01560 0.02247 0.03259 131 3S 1.35628 1.35144 2.86424 -0.44326 -0.01922 132 3PX 0.11339 0.25793 0.65456 0.17995 1.07662 133 3PY 0.45630 0.17153 0.96930 -0.06278 -0.44012 134 3PZ 0.05606 -0.12569 -0.17126 -0.15470 -0.86904 135 4XX -0.07369 0.23308 0.02370 -0.04093 0.31452 136 4YY 0.17025 -0.51174 0.23126 0.15135 -0.30365 137 4ZZ -0.09875 0.06910 -0.25492 0.07216 0.05378 138 4XY -0.11099 -0.11441 0.06513 0.43303 0.65014 139 4XZ -0.16127 -0.60800 -0.24016 0.17691 -0.18673 140 4YZ 0.13753 0.13973 0.13009 -0.28909 -0.54305 141 19 O 1S 0.02195 -0.04860 0.03126 -0.03034 0.00135 142 2S 0.42691 -0.33026 0.85376 -0.04202 0.00679 143 2PX 0.00655 -0.00125 0.05075 0.02986 -0.04386 144 2PY 0.00601 -0.07699 -0.04191 -0.02977 -0.05009 145 2PZ 0.01055 0.00304 -0.01565 -0.02244 0.03258 146 3S -1.35500 1.35674 -2.86213 0.44254 -0.01994 147 3PX -0.11303 0.25791 -0.65480 -0.17977 1.07647 148 3PY 0.45675 -0.17318 0.96813 -0.06298 0.44108 149 3PZ -0.05609 -0.12523 0.17206 0.15456 -0.86859 150 4XX 0.07434 0.23280 -0.02389 0.04080 0.31464 151 4YY -0.17180 -0.51101 -0.23125 -0.15021 -0.30443 152 4ZZ 0.09932 0.06842 0.25500 -0.07278 0.05443 153 4XY -0.11080 0.11589 0.06521 0.43280 -0.64999 154 4XZ 0.16004 -0.60862 0.23978 -0.17601 -0.18698 155 4YZ 0.13714 -0.14118 0.12951 -0.28881 0.54278 156 20 C 1S -0.02042 0.02615 -0.10187 0.01589 0.02804 157 2S -0.15171 -0.09090 -0.64229 -0.06170 -0.18661 158 2PX -0.04646 0.25699 -0.27619 -0.09536 0.32198 159 2PY 0.13877 -0.17854 -0.23363 0.28281 -0.08271 160 2PZ 0.05897 -0.16155 0.03054 0.07284 -0.22875 161 3S 1.07990 -0.61157 5.68221 -0.43194 -0.96980 162 3PX -0.11848 0.18974 -0.75590 -0.02153 0.37033 163 3PY -0.03032 -0.16138 -2.30623 0.29622 -0.32762 164 3PZ 0.50540 -0.19818 1.89422 0.01287 -0.33085 165 4XX 0.21057 -0.03771 -0.18607 0.23083 -0.22126 166 4YY -0.32752 -0.04463 0.47824 -0.55682 0.21590 167 4ZZ 0.03546 0.09109 -0.11957 0.30788 -0.07965 168 4XY -0.04289 0.25652 -0.00746 0.44713 0.13225 169 4XZ -0.00895 0.18790 -0.42134 -0.10614 0.37883 170 4YZ 0.05424 -0.18901 -0.38932 -0.50494 -0.10487 171 21 H 1S 0.04889 -0.02793 -0.25006 -0.27591 0.05029 172 2S -0.04025 0.05107 0.71623 0.10416 0.01786 173 22 C 1S 0.02045 0.02609 0.10186 -0.01591 0.02805 174 2S 0.15110 -0.09171 0.64207 0.06162 -0.18673 175 2PX 0.04701 0.25694 0.27620 0.09530 0.32211 176 2PY 0.13899 0.17848 -0.23335 0.28272 0.08279 177 2PZ -0.05920 -0.16145 -0.03086 -0.07254 -0.22885 178 3S -1.08051 -0.60769 -5.68203 0.43227 -0.97081 179 3PX 0.11865 0.18914 0.75599 0.02153 0.37015 180 3PY -0.02906 0.16210 -2.30509 0.29613 0.32752 181 3PZ -0.50526 -0.19622 -1.89632 -0.01262 -0.33081 182 4XX -0.21049 -0.03696 0.18637 -0.23078 -0.22100 183 4YY 0.32742 -0.04551 -0.47787 0.55757 0.21534 184 4ZZ -0.03528 0.09111 0.11894 -0.30874 -0.07952 185 4XY -0.04336 -0.25592 -0.00802 0.44754 -0.13279 186 4XZ 0.00910 0.18764 0.42157 0.10660 0.37886 187 4YZ 0.05501 0.18845 -0.39000 -0.50437 0.10515 188 23 H 1S -0.04890 -0.02750 0.25034 0.27613 0.05039 189 2S 0.04060 0.05105 -0.71675 -0.10432 0.01780 176 177 178 179 180 V V V V V Eigenvalues -- 2.94455 3.10579 3.13114 4.00618 4.10568 1 1 C 1S 0.00270 0.00736 -0.05160 0.01869 -0.02584 2 2S -0.22318 0.37743 -0.10016 -0.25474 0.57883 3 2PX -0.21133 -0.01224 0.17927 0.02143 -0.05980 4 2PY 0.14401 -0.05430 -0.05543 0.00598 -0.00027 5 2PZ 0.24009 0.02621 -0.11043 -0.02749 0.03782 6 3S -0.36150 -0.85243 1.91446 0.29321 -1.23177 7 3PX -0.85892 0.08792 0.11759 0.05167 0.08973 8 3PY -0.03582 0.47488 -0.86070 -0.18217 0.81108 9 3PZ 1.12971 -0.03563 0.21872 -0.07169 -0.20507 10 4XX -0.15748 -0.07182 0.09830 0.13840 -0.25968 11 4YY -0.04259 -0.11061 -0.46036 0.10314 -0.19970 12 4ZZ 0.17111 0.02632 0.34362 0.09647 -0.23114 13 4XY 0.39071 -0.01004 0.01714 -0.03130 0.01397 14 4XZ 0.17285 -0.07756 -0.44721 -0.01491 0.08644 15 4YZ -0.46128 0.01145 0.00023 0.04409 0.00815 16 2 H 1S 0.03106 0.04424 0.20520 -0.01766 0.00150 17 2S 0.00281 -0.14010 0.04754 0.08727 -0.23744 18 3 C 1S -0.00100 -0.00434 0.05712 -0.03379 0.00922 19 2S 0.02726 -0.22679 -0.08187 0.31103 -0.39764 20 2PX -0.17685 0.01770 0.08605 0.02377 -0.02793 21 2PY 0.40572 -0.01743 0.07897 -0.03269 -0.02155 22 2PZ 0.16373 0.00507 -0.04909 -0.03625 0.03551 23 3S -0.11110 1.02717 -2.10610 -0.19039 1.45204 24 3PX -0.68086 -0.37051 0.61983 0.12064 -0.55501 25 3PY 1.46848 -0.34305 0.58858 -0.03464 -0.60855 26 3PZ 0.46050 0.21206 -0.71461 -0.05124 0.45530 27 4XX 0.35305 0.04136 0.14008 -0.18810 0.15117 28 4YY -0.64487 0.00422 -0.38740 -0.14232 0.22224 29 4ZZ 0.26151 0.05627 0.35596 -0.15358 0.10132 30 4XY -0.27713 0.13565 0.55062 0.01524 -0.01976 31 4XZ -0.38732 -0.03618 0.02821 0.03915 -0.07222 32 4YZ 0.30983 -0.08239 -0.45059 -0.01223 0.04285 33 4 C 1S 0.00099 0.00433 -0.05714 -0.03378 -0.00861 34 2S -0.02747 0.22686 0.08192 0.31065 0.39334 35 2PX 0.17670 -0.01772 -0.08615 0.02374 0.02798 36 2PY 0.40585 -0.01745 0.07870 0.03275 -0.02162 37 2PZ -0.16359 -0.00502 0.04924 -0.03623 -0.03561 38 3S 0.11100 -1.02709 2.10654 -0.18909 -1.45293 39 3PX 0.68016 0.37055 -0.62013 0.12000 0.55499 40 3PY 1.46927 -0.34278 0.58797 0.03488 -0.60811 41 3PZ -0.45968 -0.21231 0.71522 -0.05076 -0.45551 42 4XX -0.35274 -0.04149 -0.14055 -0.18792 -0.14873 43 4YY 0.64445 -0.00408 0.38831 -0.14219 -0.22006 44 4ZZ -0.26138 -0.05639 -0.35647 -0.15347 -0.09891 45 4XY -0.27771 0.13561 0.55052 -0.01527 -0.01982 46 4XZ 0.38708 0.03626 -0.02781 0.03908 0.07218 47 4YZ 0.31064 -0.08237 -0.45025 0.01224 0.04285 48 5 C 1S -0.00269 -0.00733 0.05162 0.01874 0.02636 49 2S 0.22322 -0.37751 0.10008 -0.25478 -0.58212 50 2PX 0.21127 0.01233 -0.17931 0.02142 0.05972 51 2PY 0.14429 -0.05428 -0.05567 -0.00593 -0.00035 52 2PZ -0.24011 -0.02616 0.11048 -0.02748 -0.03782 53 3S 0.36148 0.85204 -1.91514 0.29197 1.23034 54 3PX 0.85904 -0.08798 -0.11717 0.05138 -0.09022 55 3PY -0.03480 0.47468 -0.86100 0.18153 0.81116 56 3PZ -1.12985 0.03582 -0.21922 -0.07135 0.20559 57 4XX 0.15705 0.07167 -0.09817 0.13843 0.26144 58 4YY 0.04349 0.11078 0.46048 0.10334 0.20183 59 4ZZ -0.17152 -0.02621 -0.34382 0.09657 0.23292 60 4XY 0.39095 -0.01016 0.01661 0.03129 0.01394 61 4XZ -0.17225 0.07758 0.44754 -0.01482 -0.08629 62 4YZ -0.46134 0.01158 0.00108 -0.04407 0.00802 63 6 H 1S -0.03110 -0.04432 -0.20525 -0.01770 -0.00178 64 2S -0.00283 0.14009 -0.04764 0.08710 0.23808 65 7 C 1S 0.00107 0.00691 0.03688 0.06644 -0.01590 66 2S -0.06632 0.19567 -0.03005 -0.46029 -0.06987 67 2PX -0.03436 -0.02770 -0.02559 0.01901 0.03801 68 2PY -0.12637 0.00896 -0.05810 0.02751 0.01922 69 2PZ 0.12787 -0.05870 0.14377 0.00925 -0.03082 70 3S -0.24481 -0.11498 -1.19716 -0.20595 0.86879 71 3PX -0.09363 0.34140 -0.16171 -0.12584 0.03438 72 3PY -0.72628 0.15693 0.02040 -0.03474 -0.17285 73 3PZ 0.55343 0.09813 0.32345 0.00239 -0.47725 74 4XX -0.01166 -0.01182 0.20099 0.28846 -0.05125 75 4YY 0.36515 -0.06428 0.00072 0.24053 -0.00033 76 4ZZ -0.34536 -0.00603 -0.07831 0.24831 0.04320 77 4XY -0.04035 -0.02394 -0.06229 0.00049 -0.00708 78 4XZ 0.11549 0.00295 -0.01361 0.02082 -0.06507 79 4YZ 0.10611 0.03790 0.31207 0.00149 -0.01846 80 8 H 1S 0.01111 0.03980 -0.04590 -0.01855 -0.10082 81 2S -0.00863 0.10167 0.09743 -0.03423 0.14569 82 9 H 1S 0.00177 -0.03760 0.01602 -0.02329 0.01820 83 2S 0.00281 -0.13849 0.07831 0.11732 0.06041 84 10 C 1S -0.00107 -0.00690 -0.03691 0.06647 0.01645 85 2S 0.06641 -0.19558 0.03011 -0.46065 0.06650 86 2PX 0.03448 0.02768 0.02569 0.01904 -0.03803 87 2PY -0.12627 0.00894 -0.05809 -0.02750 0.01917 88 2PZ -0.12799 0.05869 -0.14389 0.00923 0.03093 89 3S 0.24506 0.11499 1.19755 -0.20553 -0.87046 90 3PX 0.09386 -0.34135 0.16192 -0.12593 -0.03456 91 3PY -0.72606 0.15690 0.02064 0.03497 -0.17306 92 3PZ -0.55389 -0.09811 -0.32359 0.00220 0.47691 93 4XX 0.01175 0.01181 -0.20105 0.28864 0.05339 94 4YY -0.36534 0.06425 -0.00109 0.24072 0.00221 95 4ZZ 0.34543 0.00603 0.07864 0.24846 -0.04113 96 4XY -0.04025 -0.02399 -0.06245 -0.00049 -0.00707 97 4XZ -0.11571 -0.00297 0.01332 0.02080 0.06518 98 4YZ 0.10560 0.03795 0.31212 -0.00153 -0.01854 99 11 H 1S -0.01116 -0.03978 0.04589 -0.01864 0.10061 100 2S 0.00855 -0.10163 -0.09740 -0.03422 -0.14525 101 12 H 1S -0.00176 0.03760 -0.01600 -0.02330 -0.01844 102 2S -0.00280 0.13846 -0.07832 0.11741 -0.05974 103 13 H 1S -0.00028 -0.07471 -0.29564 0.03219 0.00468 104 2S -0.02802 0.12662 -0.07929 -0.03827 0.21936 105 14 H 1S 0.00034 0.07470 0.29568 0.03217 -0.00498 106 2S 0.02806 -0.12663 0.07933 -0.03809 -0.21883 107 15 C 1S 0.00002 -0.00001 0.00000 -0.11844 -0.00014 108 2S -0.00008 0.00000 -0.00001 0.95163 0.00069 109 2PX -0.00009 0.00003 -0.00001 -0.13759 -0.00001 110 2PY -0.14717 -0.36032 0.02409 -0.00004 0.06090 111 2PZ 0.00003 -0.00012 0.00000 0.11876 0.00008 112 3S -0.00054 0.00007 0.00001 -2.06008 0.00073 113 3PX 0.00002 0.00003 0.00006 -0.55642 0.00001 114 3PY -0.11067 -0.80247 0.11860 -0.00029 0.41048 115 3PZ 0.00012 -0.00036 0.00007 0.60125 -0.00001 116 4XX 0.00007 0.00000 0.00000 -0.55722 -0.00051 117 4YY -0.00017 -0.00022 0.00003 -0.37555 -0.00061 118 4ZZ 0.00009 0.00018 -0.00002 -0.55298 -0.00046 119 4XY -0.09556 -0.36569 0.03370 -0.00001 -0.04188 120 4XZ 0.00001 -0.00016 0.00001 0.05096 -0.00007 121 4YZ 0.09442 0.34630 -0.03867 0.00005 0.11124 122 16 H 1S 0.00003 0.00000 0.00001 0.22760 0.00003 123 2S 0.00009 -0.00004 0.00003 0.00602 -0.00019 124 17 H 1S 0.00000 0.00001 -0.00001 0.22974 0.00006 125 2S 0.00002 0.00003 -0.00001 -0.03667 -0.00014 126 18 O 1S 0.00778 0.00147 -0.00815 -0.38214 -0.40009 127 2S 0.14691 -0.41001 0.13690 -0.38926 -0.57614 128 2PX -0.00760 0.00746 0.00147 -0.05579 -0.07603 129 2PY 0.00946 0.02960 -0.00261 -0.13501 -0.17066 130 2PZ 0.00772 -0.00940 0.00617 0.02055 0.00403 131 3S -0.59148 1.45547 -0.41058 4.65251 5.24290 132 3PX -0.06292 1.36950 -0.28367 0.18017 0.81913 133 3PY -0.20462 -0.03338 -0.06806 0.95523 0.82564 134 3PZ -0.02805 -0.98130 0.16714 -0.01565 -0.39201 135 4XX -0.00163 0.50020 -0.12371 -1.23294 -1.20370 136 4YY -0.04070 -0.38727 0.02798 -1.13364 -1.25953 137 4ZZ 0.04658 0.13360 -0.04528 -1.29764 -1.35602 138 4XY 0.04388 0.42516 -0.07252 -0.03983 0.14545 139 4XZ 0.02112 -0.40023 0.06614 -0.08290 -0.23265 140 4YZ -0.07259 -0.38094 0.05813 0.08587 -0.07043 141 19 O 1S -0.00778 -0.00148 0.00815 -0.38230 0.40000 142 2S -0.14677 0.41021 -0.13691 -0.38945 0.57608 143 2PX 0.00765 -0.00737 -0.00148 -0.05582 0.07592 144 2PY 0.00952 0.02956 -0.00260 0.13504 -0.17061 145 2PZ -0.00772 0.00937 -0.00617 0.02064 -0.00402 146 3S 0.59115 -1.45563 0.41058 4.65435 -5.24182 147 3PX 0.06218 -1.36980 0.28372 0.18063 -0.81935 148 3PY -0.20485 -0.03424 -0.06791 -0.95546 0.82510 149 3PZ 0.02842 0.98112 -0.16714 -0.01650 0.39246 150 4XX 0.00138 -0.50051 0.12374 -1.23333 1.20310 151 4YY 0.04102 0.38781 -0.02809 -1.13406 1.25950 152 4ZZ -0.04676 -0.13387 0.04527 -1.29826 1.35559 153 4XY 0.04424 0.42480 -0.07247 0.03981 0.14551 154 4XZ -0.02087 0.40054 -0.06619 -0.08303 0.23296 155 4YZ -0.07282 -0.38034 0.05805 -0.08570 -0.07058 156 20 C 1S 0.01521 -0.05499 0.02325 -0.01594 0.08321 157 2S 0.20105 -0.14386 0.05619 0.24773 -0.77254 158 2PX 0.01427 -0.40493 0.06202 0.05293 -0.15505 159 2PY 0.06657 0.23571 -0.04006 -0.04193 -0.10373 160 2PZ 0.03124 0.19922 -0.03817 -0.00443 0.06216 161 3S -1.13237 2.85811 -1.07843 -0.87317 2.53894 162 3PX 0.19100 -1.00622 0.26798 0.33974 -1.11901 163 3PY 0.49005 -0.28882 0.34441 -0.07250 -0.49244 164 3PZ -0.48567 1.49311 -0.47333 -0.33724 1.34321 165 4XX 0.03895 0.30787 -0.04786 -0.04430 0.40711 166 4YY -0.12593 -0.24523 0.04011 -0.07736 0.50599 167 4ZZ 0.00492 -0.00948 0.03492 -0.05345 0.37653 168 4XY 0.02552 -0.44125 0.06516 -0.08589 0.01247 169 4XZ 0.03130 -0.47099 0.07902 0.05437 -0.12131 170 4YZ -0.01461 0.33430 -0.07163 0.06449 -0.03960 171 21 H 1S -0.01800 0.14795 -0.05668 0.08760 -0.07031 172 2S -0.14514 0.20828 -0.09810 -0.04070 0.40010 173 22 C 1S -0.01523 0.05494 -0.02325 -0.01584 -0.08258 174 2S -0.20077 0.14349 -0.05604 0.24691 0.76804 175 2PX -0.01450 0.40495 -0.06204 0.05283 0.15483 176 2PY 0.06653 0.23596 -0.04006 0.04199 -0.10388 177 2PZ -0.03100 -0.19920 0.03818 -0.00432 -0.06218 178 3S 1.13296 -2.85742 1.07836 -0.87261 -2.54046 179 3PX -0.19121 1.00619 -0.26795 0.33945 1.11929 180 3PY 0.48939 -0.28785 0.34392 0.07265 -0.49139 181 3PZ 0.48615 -1.49318 0.47350 -0.33703 -1.34375 182 4XX -0.03885 -0.30767 0.04778 -0.04382 -0.40427 183 4YY 0.12580 0.24474 -0.04006 -0.07678 -0.50357 184 4ZZ -0.00491 0.00971 -0.03499 -0.05305 -0.37402 185 4XY 0.02573 -0.44166 0.06523 0.08596 0.01239 186 4XZ -0.03159 0.47058 -0.07895 0.05441 0.12128 187 4YZ -0.01452 0.33452 -0.07163 -0.06463 -0.03976 188 23 H 1S 0.01792 -0.14797 0.05665 0.08760 0.07001 189 2S 0.14514 -0.20847 0.09809 -0.04077 -0.39978 181 182 183 184 185 V V V V V Eigenvalues -- 4.12768 4.25201 4.26811 4.36204 4.37021 1 1 C 1S -0.10994 -0.06744 -0.02803 -0.12732 0.19347 2 2S 0.69686 0.34272 0.06251 0.55922 -0.67527 3 2PX 0.05130 -0.09099 0.03144 0.00735 -0.09422 4 2PY -0.04689 0.05449 -0.00649 0.02423 -0.04391 5 2PZ -0.00550 0.10237 -0.00141 0.01733 0.02711 6 3S 0.23576 0.50281 0.05763 0.68214 -1.49439 7 3PX 0.03921 0.16183 -0.10903 -0.07499 -0.08048 8 3PY -0.00372 -0.15485 -0.10822 -0.10339 0.70474 9 3PZ -0.03985 -0.19935 0.06651 -0.13897 -0.01774 10 4XX -0.38404 -0.31938 -0.04998 -0.40278 0.61175 11 4YY -0.43528 -0.27921 -0.10347 -0.49560 0.60374 12 4ZZ -0.33249 -0.22090 -0.01374 -0.40709 0.54794 13 4XY -0.03493 0.07460 0.01690 0.03133 0.05358 14 4XZ -0.07312 0.04752 -0.02936 0.03598 0.13784 15 4YZ -0.00692 -0.09561 -0.01782 -0.00657 -0.01173 16 2 H 1S 0.06192 0.03230 0.03188 0.04777 -0.07614 17 2S -0.09613 -0.01853 0.01566 -0.11182 -0.06963 18 3 C 1S -0.19900 0.26100 -0.08418 -0.04573 0.23408 19 2S 1.35919 -1.42368 0.52337 0.31199 -1.44019 20 2PX 0.01077 -0.10549 0.01626 -0.01661 -0.05139 21 2PY -0.05861 0.05467 -0.03038 0.00808 -0.17040 22 2PZ 0.00897 0.06994 0.00816 0.04118 0.01020 23 3S 0.35860 -1.13001 0.30622 -0.08024 -0.43310 24 3PX 0.04214 0.24740 -0.00195 0.07964 -0.22235 25 3PY 0.01974 -0.03252 0.08967 -0.01349 0.12363 26 3PZ -0.06931 -0.16163 -0.04689 -0.08715 0.35795 27 4XX -0.78677 1.01475 -0.31815 -0.15188 0.89792 28 4YY -0.73345 0.88752 -0.30541 -0.16503 1.13790 29 4ZZ -0.78792 1.02384 -0.33774 -0.17441 0.89959 30 4XY 0.00310 -0.02555 0.00041 -0.02787 -0.02975 31 4XZ 0.01724 -0.02813 0.01096 -0.00841 -0.00813 32 4YZ 0.00196 0.03105 0.00874 0.04187 -0.00203 33 4 C 1S -0.19906 0.26107 -0.08425 -0.04517 -0.23408 34 2S 1.36076 -1.42411 0.52382 0.30852 1.44031 35 2PX 0.01083 -0.10547 0.01624 -0.01673 0.05127 36 2PY 0.05849 -0.05471 0.03032 -0.00770 -0.17049 37 2PZ 0.00890 0.06995 0.00818 0.04120 -0.01009 38 3S 0.35383 -1.13039 0.30663 -0.08073 0.43195 39 3PX 0.04399 0.24738 -0.00187 0.07892 0.22265 40 3PY -0.02188 0.03269 -0.08925 0.01351 0.12407 41 3PZ -0.07080 -0.16177 -0.04695 -0.08610 -0.35831 42 4XX -0.78738 1.01499 -0.31843 -0.14977 -0.89772 43 4YY -0.73442 0.88791 -0.30574 -0.16222 -1.13788 44 4ZZ -0.78836 1.02411 -0.33802 -0.17226 -0.89953 45 4XY -0.00321 0.02563 -0.00042 0.02794 -0.02949 46 4XZ 0.01750 -0.02810 0.01095 -0.00839 0.00801 47 4YZ -0.00175 -0.03117 -0.00870 -0.04185 -0.00236 48 5 C 1S -0.10988 -0.06738 -0.02810 -0.12676 -0.19415 49 2S 0.69527 0.34241 0.06304 0.55731 0.67882 50 2PX 0.05149 -0.09102 0.03145 0.00717 0.09421 51 2PY 0.04695 -0.05459 0.00651 -0.02409 -0.04403 52 2PZ -0.00564 0.10241 -0.00142 0.01739 -0.02712 53 3S 0.23976 0.50280 0.05763 0.67759 1.49840 54 3PX 0.03871 0.16187 -0.10879 -0.07515 0.07991 55 3PY 0.00636 0.15509 0.10794 0.10126 0.70529 56 3PZ -0.03911 -0.19921 0.06631 -0.13897 0.01795 57 4XX -0.38335 -0.31910 -0.05026 -0.40101 -0.61429 58 4YY -0.43471 -0.27917 -0.10380 -0.49391 -0.60630 59 4ZZ -0.33185 -0.22060 -0.01405 -0.40552 -0.55051 60 4XY 0.03501 -0.07468 -0.01685 -0.03147 0.05350 61 4XZ -0.07345 0.04741 -0.02938 0.03629 -0.13761 62 4YZ 0.00684 0.09566 0.01768 0.00651 -0.01184 63 6 H 1S 0.06190 0.03228 0.03192 0.04756 0.07631 64 2S -0.09535 -0.01847 0.01551 -0.11213 0.06908 65 7 C 1S -0.14568 -0.21544 -0.11496 -0.13190 0.11911 66 2S 0.90805 1.08773 0.64858 0.60661 -0.82001 67 2PX 0.00345 -0.01855 0.01037 0.04727 -0.01346 68 2PY -0.02241 -0.00013 -0.01533 0.01494 -0.03977 69 2PZ -0.01946 0.03379 0.03520 0.03763 -0.02208 70 3S 0.48882 0.94671 0.35408 0.53357 0.07860 71 3PX -0.01732 0.02362 -0.07082 -0.18602 0.21809 72 3PY 0.06742 0.06725 0.01885 0.02687 -0.13372 73 3PZ 0.08520 -0.04617 0.02141 -0.07389 -0.30267 74 4XX -0.57876 -0.82278 -0.44249 -0.48506 0.48332 75 4YY -0.50065 -0.70322 -0.39499 -0.42734 0.56227 76 4ZZ -0.56896 -0.80099 -0.46462 -0.45642 0.46912 77 4XY 0.00707 -0.00234 -0.00012 -0.00628 -0.01885 78 4XZ -0.00286 -0.01462 0.01212 -0.01369 0.02754 79 4YZ -0.01477 -0.01440 -0.00122 -0.04843 0.03762 80 8 H 1S 0.06178 0.06897 0.03409 0.02835 -0.03714 81 2S -0.18175 -0.21781 -0.14873 -0.26779 0.21378 82 9 H 1S 0.05456 0.05956 0.04204 0.05733 -0.08174 83 2S -0.17670 -0.22831 -0.07716 -0.01585 0.14879 84 10 C 1S -0.14564 -0.21546 -0.11492 -0.13152 -0.11922 85 2S 0.90830 1.08798 0.64815 0.60402 0.82029 86 2PX 0.00330 -0.01855 0.01041 0.04725 0.01364 87 2PY 0.02249 0.00012 0.01531 -0.01484 -0.03985 88 2PZ -0.01936 0.03378 0.03520 0.03756 0.02207 89 3S 0.48611 0.94656 0.35432 0.53370 -0.07872 90 3PX -0.01726 0.02349 -0.07105 -0.18545 -0.21885 91 3PY -0.06799 -0.06738 -0.01890 -0.02649 -0.13389 92 3PZ 0.08680 -0.04602 0.02103 -0.07495 0.30256 93 4XX -0.57860 -0.82286 -0.44231 -0.48349 -0.48364 94 4YY -0.50073 -0.70333 -0.39477 -0.42560 -0.56263 95 4ZZ -0.56911 -0.80113 -0.46437 -0.45491 -0.46924 96 4XY -0.00711 0.00233 0.00011 0.00633 -0.01885 97 4XZ -0.00265 -0.01461 0.01207 -0.01367 -0.02763 98 4YZ 0.01474 0.01446 0.00129 0.04833 0.03778 99 11 H 1S 0.06215 0.06899 0.03400 0.02821 0.03718 100 2S -0.18223 -0.21796 -0.14875 -0.26718 -0.21437 101 12 H 1S 0.05444 0.05959 0.04206 0.05712 0.08185 102 2S -0.17696 -0.22838 -0.07702 -0.01536 -0.14852 103 13 H 1S 0.08718 -0.09948 0.02915 0.04039 -0.06153 104 2S -0.18537 0.14614 -0.11995 -0.09093 0.28241 105 14 H 1S 0.08717 -0.09952 0.02919 0.04024 0.06161 106 2S -0.18615 0.14617 -0.11996 -0.09016 -0.28255 107 15 C 1S 0.06727 -0.05220 -0.40605 0.21142 0.00025 108 2S -0.25850 0.36758 2.24916 -1.34909 -0.00164 109 2PX -0.00836 -0.05102 -0.11172 0.04488 0.00003 110 2PY 0.00011 -0.00001 -0.00006 0.00003 0.00149 111 2PZ 0.00500 0.06333 0.10705 -0.04126 -0.00006 112 3S -0.67797 -0.51413 2.05251 -1.32766 -0.00176 113 3PX -0.13166 -0.20276 0.09273 0.02964 0.00008 114 3PY 0.00064 -0.00005 -0.00001 0.00031 -0.14470 115 3PZ 0.09206 0.13830 -0.02566 -0.04805 0.00002 116 4XX 0.21291 -0.22231 -1.53802 0.88425 0.00104 117 4YY 0.23209 -0.21066 -1.73885 0.98637 0.00124 118 4ZZ 0.22402 -0.24154 -1.56266 0.85024 0.00101 119 4XY -0.00008 -0.00002 -0.00001 0.00001 0.00712 120 4XZ 0.03893 0.03602 0.03275 -0.07872 -0.00010 121 4YZ 0.00019 0.00002 -0.00006 0.00007 -0.00641 122 16 H 1S 0.00423 0.05859 0.08718 -0.02326 0.00001 123 2S 0.07091 -0.04012 -0.42390 0.27721 0.00039 124 17 H 1S 0.00028 0.06922 0.08072 -0.02110 -0.00002 125 2S 0.12993 0.03799 -0.44936 0.33219 0.00033 126 18 O 1S -0.01962 -0.09701 0.06211 -0.11356 0.05505 127 2S -0.04299 -0.20528 -0.03614 -0.09097 0.03439 128 2PX 0.03435 0.00232 -0.04230 -0.04611 0.02261 129 2PY -0.00387 -0.02749 0.05066 -0.07977 0.03092 130 2PZ -0.03321 -0.00124 0.03424 0.01608 -0.02036 131 3S 0.28574 1.47899 -0.67426 1.52619 -0.68244 132 3PX 0.02262 0.14850 -0.04649 0.11358 0.04092 133 3PY 0.10550 0.36476 0.07393 0.10075 -0.06029 134 3PZ 0.01780 -0.05699 0.08281 0.00388 0.00976 135 4XX -0.00610 -0.26631 0.16923 -0.44069 0.23174 136 4YY -0.07314 -0.25382 0.41454 -0.46477 0.18793 137 4ZZ -0.03740 -0.31346 0.17552 -0.43558 0.19834 138 4XY 0.04974 0.01903 -0.14329 0.01997 0.03241 139 4XZ -0.06924 -0.07567 -0.01359 0.13466 -0.04355 140 4YZ -0.02839 0.01126 0.14882 -0.02474 -0.02480 141 19 O 1S -0.01823 -0.09694 0.06211 -0.11334 -0.05547 142 2S -0.04090 -0.20513 -0.03612 -0.09076 -0.03479 143 2PX 0.03461 0.00231 -0.04229 -0.04599 -0.02278 144 2PY 0.00332 0.02747 -0.05071 0.07962 0.03113 145 2PZ -0.03320 -0.00120 0.03420 0.01604 0.02045 146 3S 0.26727 1.47788 -0.67428 1.52335 0.68799 147 3PX 0.01958 0.14831 -0.04648 0.11367 -0.04034 148 3PY -0.10257 -0.36450 -0.07400 -0.10047 -0.06067 149 3PZ 0.01920 -0.05707 0.08276 0.00381 -0.00999 150 4XX -0.00196 -0.26610 0.16920 -0.43980 -0.23325 151 4YY -0.06883 -0.25360 0.41476 -0.46402 -0.18949 152 4ZZ -0.03269 -0.31328 0.17535 -0.43470 -0.19991 153 4XY -0.04915 -0.01892 0.14327 -0.02016 0.03235 154 4XZ -0.06841 -0.07559 -0.01350 0.13449 0.04389 155 4YZ 0.02807 -0.01127 -0.14862 0.02484 -0.02475 156 20 C 1S -0.19109 -0.07307 0.14496 0.25560 0.11832 157 2S 1.22842 0.54279 -0.63294 -1.30812 -0.92952 158 2PX 0.05183 0.01529 -0.00531 -0.01093 -0.03722 159 2PY -0.06995 -0.06633 -0.00620 0.03783 -0.08650 160 2PZ -0.03574 -0.00414 0.04876 0.08637 0.03198 161 3S 0.47191 -0.12300 -0.41128 -1.23870 -0.31826 162 3PX -0.05394 0.27393 -0.01869 -0.02073 0.32898 163 3PY 0.03690 0.04769 0.18470 -0.09200 -0.03866 164 3PZ 0.00019 -0.29353 -0.16529 -0.24569 0.02315 165 4XX -0.77577 -0.32371 0.50627 0.99631 0.56102 166 4YY -0.69039 -0.27516 0.44661 0.87185 0.64184 167 4ZZ -0.76163 -0.32102 0.52651 0.98143 0.52097 168 4XY 0.01174 0.00352 -0.02672 -0.04979 -0.03229 169 4XZ 0.01744 0.06136 0.00865 -0.06508 -0.00601 170 4YZ 0.00489 -0.02028 -0.00701 -0.00408 -0.00784 171 21 H 1S 0.09929 0.01258 -0.08134 -0.07082 -0.08961 172 2S -0.18620 -0.17303 0.01677 0.20788 0.13764 173 22 C 1S -0.19147 -0.07316 0.14499 0.25600 -0.11758 174 2S 1.23177 0.54341 -0.63309 -1.31129 0.92591 175 2PX 0.05245 0.01536 -0.00531 -0.01102 0.03725 176 2PY 0.06955 0.06626 0.00617 -0.03761 -0.08661 177 2PZ -0.03594 -0.00414 0.04879 0.08648 -0.03184 178 3S 0.46299 -0.12338 -0.41165 -1.24001 0.31401 179 3PX -0.04990 0.27439 -0.01852 -0.01968 -0.32889 180 3PY -0.03862 -0.04760 -0.18489 0.09219 -0.03795 181 3PZ -0.00474 -0.29387 -0.16544 -0.24564 -0.02389 182 4XX -0.77758 -0.32410 0.50641 0.99827 -0.55817 183 4YY -0.69264 -0.27565 0.44671 0.87406 -0.63932 184 4ZZ -0.76329 -0.32135 0.52662 0.98321 -0.51819 185 4XY -0.01169 -0.00358 0.02669 0.04991 -0.03213 186 4XZ 0.01792 0.06144 0.00866 -0.06509 0.00585 187 4YZ -0.00494 0.02033 0.00693 0.00391 -0.00795 188 23 H 1S 0.09959 0.01260 -0.08133 -0.07105 0.08956 189 2S -0.18771 -0.17316 0.01666 0.20830 -0.13683 186 187 188 189 V V V V Eigenvalues -- 4.44855 4.48938 4.64964 4.87450 1 1 C 1S -0.31035 0.01788 -0.06341 -0.39731 2 2S 1.68155 -0.21006 0.63614 0.86918 3 2PX -0.01691 0.06179 -0.02298 0.03915 4 2PY 0.09741 -0.04329 0.02359 0.23821 5 2PZ 0.00163 -0.06095 0.02876 0.00258 6 3S 2.08555 -0.18264 0.58320 5.57632 7 3PX -0.10558 -0.23117 0.07574 -0.02189 8 3PY -0.20680 0.16630 -0.01717 -2.17148 9 3PZ 0.09623 0.15225 0.18154 0.16617 10 4XX -1.20540 0.20836 -0.35274 -1.24829 11 4YY -1.18958 0.11303 -0.29774 -1.23885 12 4ZZ -1.30397 0.06177 -0.44371 -1.26344 13 4XY 0.03519 -0.04979 -0.04075 0.05445 14 4XZ 0.10793 -0.04987 0.03864 0.08157 15 4YZ 0.01156 0.09010 0.02066 -0.02979 16 2 H 1S 0.05468 -0.03354 0.00483 0.08319 17 2S -0.30005 -0.04575 -0.07311 0.13413 18 3 C 1S 0.04250 -0.24226 0.03734 0.11018 19 2S -0.21063 1.19057 -0.29990 -0.33645 20 2PX -0.09751 0.08952 -0.01816 -0.05848 21 2PY 0.08034 0.11207 -0.02018 0.02652 22 2PZ 0.08305 -0.06556 0.01300 0.07660 23 3S -0.59356 2.23844 -0.13838 -3.99555 24 3PX 0.15472 -0.42223 -0.08801 1.25030 25 3PY -0.05407 -0.47978 -0.09270 0.81503 26 3PZ -0.11870 0.33633 0.07171 -1.24634 27 4XX 0.21808 -0.88267 0.17567 0.40013 28 4YY 0.18206 -1.09676 0.25473 0.47284 29 4ZZ 0.22360 -0.90403 0.16782 0.40650 30 4XY -0.10501 0.05606 -0.05227 -0.12983 31 4XZ -0.07644 0.02447 -0.04127 -0.07586 32 4YZ 0.07629 -0.05273 -0.00123 0.11043 33 4 C 1S 0.04314 0.24209 -0.03732 -0.11024 34 2S -0.21400 -1.18979 0.29983 0.33665 35 2PX -0.09766 -0.08935 0.01811 0.05851 36 2PY -0.08006 0.11210 -0.02021 0.02661 37 2PZ 0.08313 0.06551 -0.01297 -0.07670 38 3S -0.59767 -2.23724 0.13776 3.99631 39 3PX 0.15507 0.42200 0.08815 -1.25061 40 3PY 0.05315 -0.47940 -0.09241 0.81380 41 3PZ -0.11887 -0.33638 -0.07177 1.24731 42 4XX 0.22029 0.88192 -0.17557 -0.40028 43 4YY 0.18525 1.09622 -0.25471 -0.47328 44 4ZZ 0.22593 0.90324 -0.16767 -0.40657 45 4XY 0.10522 0.05585 -0.05220 -0.12982 46 4XZ -0.07636 -0.02430 0.04117 0.07576 47 4YZ -0.07644 -0.05252 -0.00132 0.11045 48 5 C 1S -0.31008 -0.01746 0.06316 0.39734 49 2S 1.68116 0.20767 -0.63477 -0.86973 50 2PX -0.01707 -0.06179 0.02305 -0.03937 51 2PY -0.09745 -0.04321 0.02357 0.23828 52 2PZ 0.00168 0.06094 -0.02866 -0.00256 53 3S 2.08368 0.17973 -0.58168 -5.57624 54 3PX -0.10525 0.23118 -0.07557 0.02244 55 3PY 0.20633 0.16620 -0.01721 -2.17190 56 3PZ 0.09631 -0.15255 -0.18171 -0.16736 57 4XX -1.20485 -0.20654 0.35167 1.24875 58 4YY -1.18889 -0.11151 0.29673 1.23898 59 4ZZ -1.30341 -0.05990 0.44271 1.26368 60 4XY -0.03532 -0.04979 -0.04073 0.05453 61 4XZ 0.10820 0.04967 -0.03870 -0.08146 62 4YZ -0.01129 0.09007 0.02052 -0.02982 63 6 H 1S 0.05468 0.03344 -0.00481 -0.08322 64 2S -0.29990 0.04621 0.07271 -0.13442 65 7 C 1S 0.16790 0.21042 0.29792 0.02102 66 2S -0.86713 -1.00706 -1.24091 -0.07124 67 2PX 0.01014 0.02446 -0.02141 0.03681 68 2PY 0.02357 -0.03248 -0.02922 0.01344 69 2PZ -0.07693 -0.03355 -0.10521 0.09488 70 3S -1.27564 -1.69168 -2.92578 -2.19391 71 3PX -0.00818 -0.11122 0.25114 -0.69951 72 3PY -0.12534 0.16552 0.45986 0.12948 73 3PZ 0.23325 0.09171 0.38983 0.65258 74 4XX 0.64168 0.75574 1.00234 0.04229 75 4YY 0.57620 0.86633 1.18740 0.08413 76 4ZZ 0.75154 0.74062 1.07443 0.10620 77 4XY 0.02900 0.02890 0.00097 0.03449 78 4XZ -0.05152 0.00092 -0.01517 -0.05013 79 4YZ -0.09810 -0.01044 -0.07548 -0.09365 80 8 H 1S -0.01867 -0.00394 0.06358 0.04793 81 2S 0.21754 0.17473 0.41163 -0.18171 82 9 H 1S -0.01383 0.00442 -0.00311 0.14580 83 2S 0.13801 0.27340 0.14871 0.16918 84 10 C 1S 0.16796 -0.21064 -0.29784 -0.02106 85 2S -0.86766 1.00816 1.24053 0.07131 86 2PX 0.01012 -0.02444 0.02138 -0.03685 87 2PY -0.02348 -0.03249 -0.02927 0.01346 88 2PZ -0.07701 0.03360 0.10513 -0.09482 89 3S -1.27509 1.69370 2.92517 2.19412 90 3PX -0.00785 0.11105 -0.25109 0.70001 91 3PY 0.12512 0.16533 0.46010 0.13023 92 3PZ 0.23304 -0.09196 -0.38945 -0.65253 93 4XX 0.64201 -0.75663 -1.00202 -0.04242 94 4YY 0.57643 -0.86707 -1.18704 -0.08417 95 4ZZ 0.75190 -0.74162 -1.07413 -0.10641 96 4XY -0.02893 0.02897 0.00099 0.03453 97 4XZ -0.05160 -0.00082 0.01516 0.05016 98 4YZ 0.09795 -0.01065 -0.07549 -0.09367 99 11 H 1S -0.01871 0.00394 -0.06359 -0.04796 100 2S 0.21775 -0.17520 -0.41152 0.18200 101 12 H 1S -0.01391 -0.00439 0.00311 -0.14580 102 2S 0.13788 -0.27354 -0.14869 -0.16923 103 13 H 1S 0.00547 0.07290 -0.00560 -0.04267 104 2S 0.02392 -0.06612 0.11397 -0.30469 105 14 H 1S 0.00528 -0.07284 0.00563 0.04271 106 2S 0.02431 0.06604 -0.11386 0.30475 107 15 C 1S -0.08856 0.00004 -0.00006 -0.00002 108 2S 0.39732 -0.00026 0.00025 0.00002 109 2PX -0.04049 0.00001 -0.00002 -0.00003 110 2PY -0.00001 -0.01239 0.02392 -0.07388 111 2PZ -0.00768 0.00001 0.00003 -0.00004 112 3S 0.79236 -0.00056 0.00057 0.00018 113 3PX 0.21495 -0.00009 0.00012 0.00018 114 3PY -0.00003 -0.15132 0.07409 -0.10253 115 3PZ 0.06637 -0.00008 -0.00008 0.00012 116 4XX -0.33183 0.00019 -0.00023 -0.00003 117 4YY -0.33319 0.00019 -0.00026 -0.00005 118 4ZZ -0.31746 0.00017 -0.00019 -0.00010 119 4XY -0.00001 -0.01473 -0.01885 -0.00688 120 4XZ -0.00224 -0.00002 -0.00002 0.00000 121 4YZ 0.00001 -0.00054 0.02225 -0.04355 122 16 H 1S 0.02024 0.00001 0.00000 0.00001 123 2S -0.02663 0.00003 -0.00006 0.00008 124 17 H 1S -0.02598 0.00002 -0.00001 -0.00002 125 2S -0.23868 0.00016 -0.00005 -0.00016 126 18 O 1S 0.02232 0.02124 -0.07045 0.15853 127 2S 0.01379 -0.04393 -0.12990 0.41033 128 2PX -0.00746 0.03173 -0.02759 0.06401 129 2PY 0.01802 0.02824 -0.03200 0.06991 130 2PZ 0.01783 -0.00969 0.01486 -0.00947 131 3S -0.29953 -0.07541 1.41371 -3.01422 132 3PX 0.05721 0.15158 0.21136 -0.68369 133 3PY -0.08048 0.00430 0.18140 -0.45751 134 3PZ -0.09231 -0.14390 -0.03793 0.20501 135 4XX 0.09179 0.15331 -0.24676 0.44260 136 4YY 0.09702 0.07892 -0.24798 0.51724 137 4ZZ 0.06787 0.10295 -0.25740 0.55320 138 4XY -0.02030 0.06398 -0.02904 -0.03262 139 4XZ -0.02583 -0.09100 0.09139 0.00220 140 4YZ 0.01578 -0.05793 0.02231 -0.00446 141 19 O 1S 0.02243 -0.02134 0.07051 -0.15851 142 2S 0.01408 0.04382 0.12994 -0.41028 143 2PX -0.00745 -0.03175 0.02760 -0.06400 144 2PY -0.01806 0.02828 -0.03199 0.06990 145 2PZ 0.01782 0.00970 -0.01487 0.00950 146 3S -0.30107 0.07681 -1.41447 3.01382 147 3PX 0.05677 -0.15161 -0.21146 0.68374 148 3PY 0.08081 0.00395 0.18133 -0.45727 149 3PZ -0.09187 0.14394 0.03806 -0.20526 150 4XX 0.09198 -0.15375 0.24694 -0.44249 151 4YY 0.09738 -0.07917 0.24819 -0.51711 152 4ZZ 0.06818 -0.10335 0.25759 -0.55314 153 4XY 0.02047 0.06394 -0.02896 -0.03261 154 4XZ -0.02558 0.09112 -0.09143 -0.00223 155 4YZ -0.01587 -0.05791 0.02231 -0.00449 156 20 C 1S 0.00648 0.17846 -0.24166 0.21141 157 2S 0.16464 -0.98209 0.91700 -0.15179 158 2PX 0.00806 -0.01937 -0.00524 0.08691 159 2PY 0.00329 -0.09666 0.10307 -0.04920 160 2PZ -0.01508 0.02676 -0.11071 0.04972 161 3S -0.34708 -1.01678 3.28370 -5.19222 162 3PX -0.09626 -0.41268 -0.36045 0.33744 163 3PY -0.12734 0.07949 -1.05955 1.23634 164 3PZ -0.04656 0.34443 0.93821 -1.67662 165 4XX -0.07518 0.72343 -0.85751 0.48348 166 4YY -0.01669 0.85101 -0.97528 0.67530 167 4ZZ -0.02107 0.68736 -0.83986 0.56750 168 4XY -0.01695 -0.02061 -0.00857 0.00883 169 4XZ -0.01715 -0.07023 -0.00946 0.01509 170 4YZ -0.00889 0.04296 -0.04813 0.04247 171 21 H 1S 0.03110 0.03384 0.07907 0.01534 172 2S 0.07603 0.31722 0.14394 -0.19360 173 22 C 1S 0.00614 -0.17827 0.24159 -0.21130 174 2S 0.16603 0.98101 -0.91663 0.15191 175 2PX 0.00822 0.01937 0.00520 -0.08700 176 2PY -0.00344 -0.09665 0.10305 -0.04908 177 2PZ -0.01516 -0.02682 0.11078 -0.04974 178 3S -0.34462 1.01602 -3.28320 5.19111 179 3PX -0.09502 0.41284 0.36035 -0.33755 180 3PY 0.12789 0.07971 -1.05913 1.23490 181 3PZ -0.04683 -0.34434 -0.93916 1.67733 182 4XX -0.07634 -0.72258 0.85725 -0.48345 183 4YY -0.01812 -0.85040 0.97510 -0.67517 184 4ZZ -0.02222 -0.68658 0.83951 -0.56711 185 4XY 0.01693 -0.02071 -0.00859 0.00887 186 4XZ -0.01694 0.07021 0.00943 -0.01516 187 4YZ 0.00897 0.04278 -0.04801 0.04242 188 23 H 1S 0.03103 -0.03387 -0.07911 -0.01545 189 2S 0.07564 -0.31710 -0.14422 0.19375 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05499 2 2S -0.06133 0.32633 3 2PX -0.00315 0.00484 0.35438 4 2PY -0.00192 -0.00375 -0.02302 0.41150 5 2PZ 0.00214 0.00093 -0.04002 -0.00391 0.38400 6 3S -0.19783 0.29072 -0.01229 0.00351 -0.02809 7 3PX 0.00758 -0.01605 0.19636 0.01983 0.03215 8 3PY 0.00759 0.00819 -0.00466 0.13002 0.01756 9 3PZ 0.00298 -0.00462 0.04850 0.01428 0.17020 10 4XX -0.01132 -0.01296 0.00889 -0.00494 -0.00138 11 4YY -0.01838 0.00158 -0.00430 0.02196 -0.00251 12 4ZZ -0.01398 -0.00730 -0.00780 -0.01080 0.00470 13 4XY 0.00162 -0.00345 -0.00761 -0.00005 0.00415 14 4XZ 0.00249 -0.00560 -0.00454 0.00527 0.00116 15 4YZ 0.00081 -0.00153 0.00335 -0.00227 -0.01082 16 2 H 1S -0.05969 0.11295 -0.02944 0.26416 -0.02254 17 2S -0.01311 0.02596 -0.00930 0.24494 -0.02189 18 3 C 1S 0.01788 -0.03384 -0.05516 0.03902 0.04365 19 2S -0.03602 0.06175 0.11751 -0.07539 -0.08982 20 2PX 0.05993 -0.12169 0.00697 0.13779 0.21178 21 2PY -0.03617 0.07529 0.13519 -0.05062 -0.08008 22 2PZ -0.04300 0.08348 0.24263 -0.06398 -0.01519 23 3S 0.01168 0.01680 0.04588 -0.10478 -0.05019 24 3PX 0.00740 -0.03364 0.07520 0.06143 0.09000 25 3PY -0.00604 0.00948 0.09234 0.00972 -0.03204 26 3PZ 0.00476 0.00611 0.09991 -0.00561 0.03874 27 4XX -0.00161 0.00279 -0.00836 -0.00424 -0.00521 28 4YY 0.00119 -0.00344 -0.00220 0.01331 0.00247 29 4ZZ -0.00024 0.00008 0.00219 -0.00190 0.01017 30 4XY 0.00373 -0.00671 -0.00236 -0.00164 0.00838 31 4XZ 0.00330 -0.00637 -0.00297 0.00724 -0.00073 32 4YZ -0.00332 0.00625 0.00856 0.00163 -0.00097 33 4 C 1S -0.00340 0.00823 0.00832 -0.01167 -0.00446 34 2S 0.00831 -0.01879 -0.02656 0.02674 0.01370 35 2PX -0.00083 0.00175 -0.00637 -0.00246 -0.02038 36 2PY 0.01224 -0.03289 -0.03169 0.03372 0.01506 37 2PZ 0.00587 -0.01501 -0.02712 0.00711 -0.00550 38 3S -0.00303 -0.01977 0.05031 0.09133 -0.01049 39 3PX 0.00672 -0.00622 -0.04988 -0.00086 -0.00961 40 3PY 0.00510 -0.01886 0.02120 0.05079 0.00767 41 3PZ -0.00511 -0.00130 0.00967 -0.00104 -0.02947 42 4XX 0.00018 -0.00040 0.00314 0.00096 0.00187 43 4YY -0.00096 0.00214 0.00147 -0.00421 -0.00324 44 4ZZ -0.00025 0.00080 -0.00074 -0.00076 -0.00147 45 4XY 0.00180 -0.00376 0.00179 0.00591 0.00819 46 4XZ 0.00009 -0.00016 -0.00173 -0.00001 0.00049 47 4YZ -0.00116 0.00223 0.01077 -0.00219 0.00079 48 5 C 1S -0.00468 0.00678 -0.00443 -0.01024 -0.00218 49 2S 0.00678 -0.01943 0.01492 0.02846 0.00306 50 2PX -0.00444 0.01496 -0.09410 -0.02690 -0.03866 51 2PY 0.01024 -0.02847 0.02686 0.03619 0.01454 52 2PZ -0.00219 0.00306 -0.03863 -0.01450 -0.06996 53 3S 0.02825 -0.03182 -0.02301 0.03180 0.02406 54 3PX -0.00347 0.01219 -0.08552 -0.02907 -0.03408 55 3PY 0.01062 -0.00752 -0.01952 -0.01165 0.01764 56 3PZ -0.00234 0.00646 -0.04463 -0.01710 -0.05609 57 4XX -0.00045 -0.00045 -0.00092 0.00052 -0.00105 58 4YY -0.00084 0.00068 -0.00196 -0.00122 -0.00053 59 4ZZ -0.00046 0.00014 0.00232 0.00074 0.00066 60 4XY 0.00044 -0.00070 -0.00076 0.00097 0.00146 61 4XZ -0.00005 -0.00038 0.00001 0.00024 -0.00002 62 4YZ 0.00001 -0.00004 0.00160 0.00042 -0.00128 63 6 H 1S -0.00252 0.00795 -0.01087 -0.00924 -0.00291 64 2S -0.00361 0.01394 -0.03431 -0.02541 -0.00577 65 7 C 1S 0.01252 -0.02296 0.02142 0.02958 -0.05184 66 2S -0.02336 0.03913 -0.04296 -0.05551 0.10796 67 2PX -0.01705 0.03367 0.00056 -0.02746 0.08288 68 2PY -0.02351 0.04871 -0.02057 -0.03163 0.11048 69 2PZ 0.06431 -0.13740 0.10099 0.12215 -0.23452 70 3S 0.00259 0.02396 -0.09355 -0.11185 0.08683 71 3PX -0.00270 0.01326 0.00000 -0.01602 0.03729 72 3PY -0.00572 0.01149 -0.01359 0.00258 0.05343 73 3PZ 0.01308 -0.04402 0.04345 0.05778 -0.11715 74 4XX 0.00197 -0.00451 0.00735 0.00167 -0.00376 75 4YY 0.00081 -0.00222 0.00072 0.00983 -0.00224 76 4ZZ -0.00456 0.00848 -0.00572 -0.00739 0.00103 77 4XY -0.00115 0.00204 0.00143 0.00102 0.00361 78 4XZ 0.00264 -0.00524 -0.00785 0.00343 -0.00570 79 4YZ 0.00410 -0.00768 0.00392 -0.00340 -0.00870 80 8 H 1S 0.00809 -0.01963 0.02500 0.00185 -0.02346 81 2S 0.01421 -0.02688 0.08198 0.01219 -0.02901 82 9 H 1S 0.00810 -0.02346 0.00300 0.00515 -0.02613 83 2S 0.01255 -0.02989 -0.00776 0.01034 -0.05902 84 10 C 1S -0.00202 0.00420 -0.00310 -0.00914 0.00489 85 2S 0.00459 -0.00918 0.00431 0.01814 -0.01663 86 2PX 0.00179 -0.00336 0.00566 0.00361 -0.00158 87 2PY 0.01024 -0.02612 0.00234 0.03529 -0.03068 88 2PZ -0.00336 0.01374 -0.00368 -0.00754 0.02387 89 3S -0.00082 -0.01381 0.04765 0.07650 0.00220 90 3PX -0.00044 -0.00408 0.00896 0.00860 0.00186 91 3PY 0.00685 -0.01928 0.00921 0.05189 -0.01857 92 3PZ 0.00016 0.00715 -0.01324 -0.00332 0.01589 93 4XX -0.00043 0.00105 -0.00160 -0.00085 -0.00003 94 4YY -0.00057 0.00088 -0.00257 -0.00192 0.00053 95 4ZZ 0.00018 -0.00091 0.00295 0.00151 0.00092 96 4XY -0.00034 0.00060 0.00054 -0.00070 0.00294 97 4XZ 0.00007 -0.00012 0.00227 0.00068 0.00232 98 4YZ 0.00151 -0.00341 0.00257 0.00454 -0.00723 99 11 H 1S -0.00421 0.01108 -0.01222 -0.01109 0.01091 100 2S -0.00628 0.01442 -0.02775 -0.02015 0.01332 101 12 H 1S -0.00194 0.00810 0.00893 -0.00400 0.02446 102 2S -0.00257 0.00829 0.01198 -0.01248 0.03389 103 13 H 1S 0.01338 -0.02791 -0.03271 0.00419 0.03215 104 2S 0.01887 -0.03229 -0.07741 -0.00146 0.06794 105 14 H 1S -0.00753 0.01707 0.03032 -0.01509 -0.01498 106 2S -0.01234 0.02410 0.06564 -0.03042 -0.02985 107 15 C 1S 0.00031 0.00016 0.00231 0.00028 0.00028 108 2S -0.00014 0.00012 -0.00529 -0.00125 -0.00036 109 2PX -0.00106 0.00104 -0.00790 -0.00130 -0.00107 110 2PY -0.00029 0.00035 -0.00364 0.00068 0.00185 111 2PZ -0.00089 0.00171 0.00117 0.00103 0.00273 112 3S -0.00167 -0.00067 -0.01412 -0.00313 -0.00050 113 3PX -0.00070 -0.00066 -0.00054 0.00011 -0.00161 114 3PY 0.00010 -0.00080 0.00117 -0.00035 0.00115 115 3PZ -0.00012 0.00144 0.01063 0.00170 0.00865 116 4XX 0.00047 -0.00028 0.00261 0.00032 0.00062 117 4YY 0.00012 -0.00013 0.00035 0.00024 0.00036 118 4ZZ -0.00034 0.00032 -0.00260 -0.00051 -0.00089 119 4XY 0.00036 -0.00075 0.00234 0.00068 0.00100 120 4XZ 0.00011 -0.00015 0.00004 -0.00016 0.00005 121 4YZ 0.00050 -0.00078 0.00242 0.00047 0.00097 122 16 H 1S 0.00143 -0.00087 0.01077 0.00153 0.00282 123 2S 0.00191 -0.00083 0.02157 0.00370 0.00566 124 17 H 1S -0.00145 0.00102 -0.00985 -0.00185 -0.00338 125 2S -0.00192 0.00051 -0.01929 -0.00327 -0.01359 126 18 O 1S -0.00022 -0.00083 0.00029 0.00057 -0.00037 127 2S -0.00033 0.00190 -0.00261 -0.00159 -0.00241 128 2PX -0.00196 0.01054 -0.00510 -0.00636 -0.00385 129 2PY -0.00012 0.00069 -0.00507 -0.00593 -0.00208 130 2PZ -0.00038 0.00619 0.01086 0.00506 0.00367 131 3S 0.00417 0.00260 0.00466 -0.00355 0.01628 132 3PX -0.00087 0.00951 -0.00799 -0.00668 -0.00036 133 3PY 0.00084 0.00063 -0.00069 -0.00535 0.00211 134 3PZ -0.00100 0.00696 0.00652 0.00313 0.00013 135 4XX 0.00014 -0.00070 0.00054 0.00032 -0.00035 136 4YY -0.00035 0.00001 -0.00039 -0.00001 -0.00100 137 4ZZ -0.00059 0.00049 -0.00161 -0.00047 -0.00143 138 4XY 0.00006 0.00032 0.00006 0.00005 0.00023 139 4XZ 0.00001 -0.00012 0.00024 0.00009 0.00015 140 4YZ 0.00000 0.00005 -0.00046 -0.00022 -0.00048 141 19 O 1S -0.00006 0.00124 -0.00404 -0.00016 0.00063 142 2S 0.00144 -0.00357 0.00923 0.00011 0.00160 143 2PX 0.00872 -0.01382 0.06019 0.01144 0.01991 144 2PY 0.00185 -0.00158 0.00858 -0.00101 0.00433 145 2PZ 0.00816 -0.00917 0.05233 0.01312 0.02773 146 3S -0.00559 -0.00094 0.01764 0.00058 -0.01792 147 3PX 0.00394 -0.01002 0.05169 0.01067 0.01444 148 3PY 0.00167 -0.00082 0.00512 -0.00138 0.00721 149 3PZ 0.00725 -0.00761 0.04913 0.01409 0.03125 150 4XX 0.00024 -0.00022 -0.00249 -0.00102 -0.00083 151 4YY 0.00041 0.00028 -0.00014 0.00053 0.00077 152 4ZZ 0.00077 -0.00013 0.00221 0.00025 0.00242 153 4XY -0.00030 0.00069 -0.00263 -0.00048 -0.00036 154 4XZ -0.00009 0.00043 -0.00078 -0.00004 -0.00006 155 4YZ -0.00035 0.00059 -0.00104 0.00015 -0.00079 156 20 C 1S -0.00194 0.00260 0.00845 0.00429 0.00246 157 2S 0.00084 -0.01172 -0.01030 -0.00289 -0.00675 158 2PX -0.00440 0.00256 -0.10013 -0.03476 -0.05654 159 2PY 0.00057 -0.00517 -0.02520 -0.01768 -0.00962 160 2PZ -0.00772 0.01092 -0.08815 -0.02312 -0.05947 161 3S 0.01939 -0.00898 -0.03371 -0.03759 0.01769 162 3PX 0.00116 -0.00240 -0.06899 -0.02649 -0.05829 163 3PY -0.00042 -0.00592 -0.01877 0.00969 -0.01998 164 3PZ 0.00288 0.00279 -0.07189 -0.01844 -0.02543 165 4XX -0.00167 0.00291 -0.00639 -0.00237 -0.00506 166 4YY -0.00015 -0.00073 0.00200 0.00234 0.00114 167 4ZZ 0.00005 -0.00093 0.00300 0.00031 0.00308 168 4XY -0.00065 0.00175 -0.00232 0.00081 -0.00135 169 4XZ -0.00087 0.00215 -0.00444 -0.00155 -0.00101 170 4YZ -0.00069 0.00189 -0.00161 0.00050 -0.00103 171 21 H 1S 0.00601 -0.01493 0.02505 0.00206 0.02149 172 2S 0.00675 -0.01324 0.02740 0.00706 0.02825 173 22 C 1S -0.00096 0.00325 -0.00345 -0.00442 -0.00067 174 2S 0.00309 -0.00398 0.00802 0.00651 0.00423 175 2PX 0.00602 -0.01971 0.00550 0.00668 0.00167 176 2PY 0.00166 -0.00257 0.02187 0.01612 0.01218 177 2PZ 0.00543 -0.01609 0.01142 0.00646 0.00573 178 3S -0.00390 -0.01547 0.01233 0.04108 -0.01991 179 3PX 0.00526 -0.01583 0.01449 0.00810 0.01703 180 3PY -0.00344 0.00097 0.00296 0.01501 -0.01067 181 3PZ 0.00096 -0.01386 0.02188 0.00946 -0.00462 182 4XX -0.00015 0.00009 0.00100 -0.00029 0.00082 183 4YY 0.00008 -0.00002 -0.00029 0.00010 -0.00048 184 4ZZ -0.00011 0.00080 -0.00016 -0.00085 0.00000 185 4XY -0.00037 0.00017 -0.00560 -0.00231 -0.00325 186 4XZ 0.00016 -0.00052 0.00162 0.00076 0.00149 187 4YZ -0.00043 0.00030 -0.00505 -0.00154 -0.00330 188 23 H 1S -0.00218 0.00570 -0.01886 -0.00820 -0.01269 189 2S -0.00428 0.00823 -0.02244 -0.01240 -0.02171 6 7 8 9 10 6 3S 0.30070 7 3PX -0.02132 0.12486 8 3PY -0.00566 0.00624 0.05322 9 3PZ -0.02584 0.05268 0.01513 0.09657 10 4XX -0.01129 0.00518 -0.00167 0.00075 0.00150 11 4YY 0.00386 -0.00114 0.00652 -0.00037 -0.00052 12 4ZZ -0.00678 -0.00449 -0.00330 -0.00006 0.00007 13 4XY -0.00321 -0.00319 0.00011 0.00028 0.00000 14 4XZ -0.00351 -0.00170 0.00145 -0.00063 0.00001 15 4YZ -0.00060 0.00006 -0.00162 -0.00357 0.00014 16 2 H 1S 0.11236 -0.00498 0.08410 -0.00403 -0.00852 17 2S 0.03319 0.01110 0.07232 0.00219 -0.00501 18 3 C 1S -0.00917 -0.01231 0.00984 0.00436 -0.00196 19 2S 0.03346 0.03509 -0.02571 -0.01209 0.00317 20 2PX -0.13115 0.04970 0.05354 0.09570 0.01089 21 2PY 0.04994 0.06230 -0.00536 -0.03265 0.00515 22 2PZ 0.09077 0.12911 -0.02375 0.02872 0.00701 23 3S -0.02635 -0.00782 -0.01878 -0.00661 0.00431 24 3PX -0.02879 0.06571 0.01758 0.05086 0.00751 25 3PY 0.00107 0.05177 0.00218 0.00022 0.00330 26 3PZ 0.00194 0.06096 0.00261 0.03335 0.00593 27 4XX 0.00397 -0.00568 -0.00159 -0.00484 -0.00025 28 4YY -0.00288 0.00025 0.00408 0.00198 -0.00020 29 4ZZ -0.00161 0.00269 0.00056 0.00448 0.00012 30 4XY -0.00853 0.00000 -0.00027 0.00454 0.00005 31 4XZ -0.00402 -0.00055 0.00162 -0.00042 -0.00004 32 4YZ 0.00761 0.00548 0.00013 0.00162 -0.00034 33 4 C 1S 0.00597 0.00436 -0.00283 -0.00411 0.00055 34 2S -0.02039 -0.01395 0.01068 0.00852 -0.00122 35 2PX 0.03769 -0.00488 -0.00150 -0.03957 0.00654 36 2PY -0.02415 -0.01849 -0.00565 0.02544 -0.00245 37 2PZ -0.04546 -0.03620 0.01117 -0.01413 0.00490 38 3S -0.00894 0.03721 0.02368 0.01301 -0.00039 39 3PX 0.00719 -0.03352 0.00136 -0.03088 0.00409 40 3PY -0.01228 0.01959 0.00590 0.01854 -0.00039 41 3PZ -0.00387 -0.00653 0.00063 -0.02247 0.00388 42 4XX 0.00002 0.00305 -0.00038 0.00162 0.00008 43 4YY 0.00135 -0.00079 -0.00088 -0.00087 0.00005 44 4ZZ 0.00112 -0.00046 0.00001 -0.00208 -0.00004 45 4XY -0.00563 0.00236 0.00276 0.00456 0.00039 46 4XZ -0.00037 -0.00134 0.00020 0.00042 0.00001 47 4YZ 0.00433 0.00703 -0.00146 0.00175 0.00032 48 5 C 1S 0.02825 -0.00345 -0.01061 -0.00233 -0.00045 49 2S -0.03181 0.01216 0.00751 0.00644 -0.00045 50 2PX -0.02296 -0.08555 0.01955 -0.04463 -0.00092 51 2PY -0.03184 0.02905 -0.01164 0.01710 -0.00052 52 2PZ 0.02406 -0.03405 -0.01759 -0.05608 -0.00105 53 3S -0.04410 -0.00581 0.00613 0.01062 0.00048 54 3PX -0.00577 -0.07057 0.00674 -0.04022 -0.00074 55 3PY -0.00616 -0.00671 -0.01301 0.00673 -0.00022 56 3PZ 0.01063 -0.04022 -0.00670 -0.04211 -0.00188 57 4XX 0.00048 -0.00074 0.00022 -0.00188 0.00046 58 4YY 0.00050 -0.00168 0.00039 -0.00021 -0.00016 59 4ZZ 0.00055 0.00204 -0.00018 0.00145 -0.00017 60 4XY -0.00203 -0.00098 0.00099 0.00105 -0.00001 61 4XZ 0.00018 -0.00004 -0.00026 0.00010 0.00018 62 4YZ 0.00050 0.00116 0.00008 -0.00136 0.00007 63 6 H 1S 0.00543 -0.01174 0.00990 -0.00325 -0.00021 64 2S 0.01444 -0.02814 0.00402 -0.00903 -0.00090 65 7 C 1S -0.00159 0.00447 0.00708 -0.00575 0.00166 66 2S 0.01521 -0.01064 -0.01665 0.02431 -0.00384 67 2PX 0.03851 0.00013 -0.00297 0.01546 -0.00729 68 2PY 0.03623 -0.00743 -0.01300 0.05087 -0.00065 69 2PZ -0.11065 0.03882 0.01887 -0.09078 0.00545 70 3S 0.00026 -0.04851 -0.02853 -0.00062 -0.00365 71 3PX 0.01151 -0.00163 0.00036 0.00752 -0.00317 72 3PY 0.00989 -0.00132 -0.00476 0.02379 -0.00082 73 3PZ -0.02319 0.01620 0.00276 -0.04788 0.00129 74 4XX -0.00465 0.00410 -0.00008 0.00009 0.00055 75 4YY -0.00177 0.00124 0.00342 -0.00014 -0.00011 76 4ZZ 0.00861 -0.00455 -0.00230 -0.00148 -0.00043 77 4XY 0.00248 0.00119 0.00060 0.00105 -0.00026 78 4XZ -0.00330 -0.00506 0.00034 -0.00512 -0.00024 79 4YZ -0.00613 0.00155 -0.00276 -0.00416 0.00030 80 8 H 1S -0.03205 0.01668 -0.00582 0.00219 0.00458 81 2S -0.04476 0.04619 0.00375 0.01690 0.00610 82 9 H 1S -0.01621 -0.00408 -0.00730 -0.02954 -0.00244 83 2S -0.01439 -0.01445 -0.00675 -0.04306 -0.00102 84 10 C 1S 0.00385 -0.00367 -0.00396 0.00182 0.00030 85 2S -0.00944 0.00479 0.00900 -0.00699 -0.00104 86 2PX -0.01291 -0.00202 0.00015 0.00417 -0.00016 87 2PY -0.02808 0.00941 0.01240 -0.02231 -0.00101 88 2PZ -0.00623 -0.01452 0.02512 0.02494 0.00235 89 3S -0.01019 0.04235 0.02364 0.01383 -0.00084 90 3PX -0.00770 0.00406 0.00201 0.00495 -0.00010 91 3PY -0.01837 0.01155 0.01565 -0.00895 -0.00038 92 3PZ -0.00339 -0.01370 0.01142 0.01346 0.00079 93 4XX 0.00059 -0.00185 0.00079 -0.00002 0.00012 94 4YY 0.00051 -0.00138 -0.00036 -0.00117 -0.00021 95 4ZZ -0.00049 0.00227 -0.00067 0.00161 0.00010 96 4XY 0.00113 0.00075 -0.00018 0.00084 -0.00020 97 4XZ 0.00027 0.00192 0.00020 0.00237 0.00014 98 4YZ -0.00211 0.00124 0.00039 -0.00342 0.00004 99 11 H 1S 0.01101 -0.00908 0.00455 0.00278 -0.00024 100 2S 0.01060 -0.02205 0.00343 -0.00199 -0.00114 101 12 H 1S -0.00359 0.00076 0.00941 0.02499 0.00137 102 2S 0.00099 0.00618 0.00176 0.02868 0.00250 103 13 H 1S -0.05771 -0.01771 0.01040 0.00731 0.00307 104 2S -0.05898 -0.03769 0.01144 0.01285 0.00157 105 14 H 1S 0.04152 0.02563 -0.00658 -0.01357 0.00034 106 2S 0.04888 0.04372 -0.01572 -0.01524 0.00109 107 15 C 1S -0.00427 0.00077 0.00191 0.00079 0.00004 108 2S 0.00569 -0.00092 -0.00097 -0.00392 0.00020 109 2PX 0.01578 -0.00103 -0.00453 -0.00866 -0.00021 110 2PY 0.00790 0.00266 0.00142 -0.00229 -0.00035 111 2PZ 0.01038 0.00060 -0.00642 0.00420 -0.00101 112 3S 0.00770 -0.00508 -0.00322 -0.00672 0.00069 113 3PX 0.00049 0.00104 0.00156 -0.00251 0.00030 114 3PY -0.00406 0.00168 0.00206 0.00054 0.00023 115 3PZ -0.00686 0.00525 0.00533 0.00992 -0.00113 116 4XX -0.00398 0.00129 0.00246 0.00156 0.00006 117 4YY -0.00117 -0.00005 0.00051 0.00071 -0.00003 118 4ZZ 0.00503 -0.00109 -0.00301 -0.00210 -0.00004 119 4XY -0.00072 0.00172 0.00061 0.00133 0.00015 120 4XZ -0.00051 -0.00013 -0.00009 0.00040 0.00006 121 4YZ -0.00383 0.00104 0.00135 0.00158 0.00024 122 16 H 1S -0.01835 0.00436 0.01007 0.00828 0.00012 123 2S -0.02973 0.00957 0.01787 0.01475 -0.00027 124 17 H 1S 0.02159 -0.00372 -0.01274 -0.00672 -0.00017 125 2S 0.03438 -0.00892 -0.02262 -0.01663 0.00052 126 18 O 1S 0.00478 -0.00034 -0.00292 -0.00037 0.00005 127 2S -0.01174 -0.00062 0.00709 -0.00261 0.00009 128 2PX -0.01341 -0.00599 0.01722 -0.00465 -0.00284 129 2PY -0.01504 -0.01029 0.00351 -0.00629 0.00057 130 2PZ -0.00942 0.00674 0.01294 0.01134 -0.00300 131 3S -0.02205 0.00575 0.01075 0.01417 -0.00127 132 3PX -0.00991 -0.00765 0.01271 -0.00164 -0.00285 133 3PY -0.01203 -0.00556 0.00296 -0.00120 0.00037 134 3PZ -0.00810 0.00203 0.01202 0.00637 -0.00271 135 4XX -0.00027 0.00061 -0.00014 -0.00022 0.00027 136 4YY -0.00009 -0.00059 0.00005 -0.00109 0.00006 137 4ZZ 0.00113 -0.00155 -0.00034 -0.00116 -0.00011 138 4XY -0.00078 0.00003 0.00066 0.00012 -0.00012 139 4XZ 0.00042 0.00039 -0.00024 0.00009 0.00002 140 4YZ 0.00012 -0.00021 0.00012 -0.00030 0.00002 141 19 O 1S -0.00071 0.00229 0.00275 -0.00410 0.00035 142 2S 0.00712 -0.00370 -0.00818 0.00913 -0.00046 143 2PX -0.06019 0.03303 0.03527 0.03604 0.00294 144 2PY -0.03803 -0.01209 0.00549 0.01762 0.00031 145 2PZ -0.09389 0.02381 0.05515 0.04424 0.00201 146 3S 0.00110 -0.00863 -0.00730 0.00834 -0.00246 147 3PX -0.04696 0.02862 0.02791 0.02875 0.00149 148 3PY -0.02463 -0.00710 0.00343 0.01325 0.00033 149 3PZ -0.06972 0.02553 0.04142 0.04034 0.00128 150 4XX -0.00102 -0.00166 0.00027 -0.00089 0.00033 151 4YY 0.00234 0.00115 -0.00011 -0.00071 -0.00001 152 4ZZ 0.00016 0.00189 -0.00023 0.00144 -0.00001 153 4XY 0.00189 -0.00172 -0.00110 -0.00119 -0.00010 154 4XZ -0.00060 -0.00060 0.00050 -0.00008 0.00002 155 4YZ 0.00344 -0.00027 -0.00176 -0.00116 -0.00021 156 20 C 1S 0.00479 -0.00166 0.00191 0.00397 -0.00149 157 2S 0.00190 0.00230 -0.00687 -0.00724 0.00264 158 2PX 0.00883 -0.06593 -0.01523 -0.05404 0.00496 159 2PY 0.00292 -0.01541 -0.00270 -0.01962 0.00346 160 2PZ 0.03439 -0.06242 -0.01962 -0.05024 0.00291 161 3S 0.00635 -0.00808 -0.01665 -0.00660 0.00473 162 3PX 0.01132 -0.04889 -0.01406 -0.04815 0.00307 163 3PY 0.00142 -0.01363 -0.00005 -0.01789 0.00193 164 3PZ 0.01278 -0.04700 -0.01041 -0.03218 0.00247 165 4XX 0.00712 -0.00462 -0.00313 -0.00457 -0.00044 166 4YY -0.00221 0.00123 0.00109 0.00142 0.00004 167 4ZZ -0.00432 0.00194 0.00251 0.00258 0.00018 168 4XY -0.00026 -0.00167 0.00187 -0.00109 -0.00038 169 4XZ 0.00174 -0.00304 -0.00075 -0.00144 -0.00023 170 4YZ 0.00000 -0.00253 0.00115 0.00021 -0.00043 171 21 H 1S -0.01944 0.02451 0.00645 0.01187 0.00237 172 2S -0.02517 0.02495 0.01128 0.01830 0.00128 173 22 C 1S -0.00040 -0.00318 0.00096 -0.00134 -0.00050 174 2S -0.00631 0.00582 0.00157 0.00435 0.00121 175 2PX 0.01556 0.01649 -0.02126 0.00020 0.00643 176 2PY -0.00885 0.01833 0.00076 0.01981 -0.00219 177 2PZ 0.00403 0.02245 -0.01485 -0.00081 0.00551 178 3S -0.00130 0.00672 0.00008 -0.00727 0.00313 179 3PX 0.00103 0.01963 -0.01036 0.00998 0.00457 180 3PY -0.00791 -0.00148 0.00612 0.00096 -0.00247 181 3PZ 0.00823 0.02262 -0.01130 -0.00260 0.00448 182 4XX 0.00048 0.00095 -0.00074 0.00042 0.00002 183 4YY 0.00091 0.00000 -0.00033 -0.00013 0.00001 184 4ZZ -0.00076 -0.00059 0.00107 -0.00013 -0.00011 185 4XY 0.00075 -0.00377 -0.00102 -0.00331 0.00023 186 4XZ 0.00094 0.00168 -0.00101 0.00148 0.00002 187 4YZ 0.00172 -0.00388 -0.00112 -0.00305 0.00021 188 23 H 1S 0.00326 -0.01990 0.00387 -0.01164 -0.00039 189 2S 0.00516 -0.02251 0.00371 -0.01651 -0.00119 11 12 13 14 15 11 4YY 0.00186 12 4ZZ -0.00073 0.00145 13 4XY -0.00013 0.00035 0.00042 14 4XZ 0.00039 -0.00006 0.00009 0.00069 15 4YZ -0.00011 -0.00004 -0.00027 -0.00008 0.00065 16 2 H 1S 0.01671 -0.00993 -0.00155 0.00194 -0.00168 17 2S 0.01588 -0.00875 -0.00135 0.00309 -0.00103 18 3 C 1S 0.00153 0.00017 0.00334 0.00415 -0.00299 19 2S -0.00339 -0.00118 -0.00665 -0.00766 0.00599 20 2PX 0.00155 -0.00180 0.00346 0.00321 -0.00806 21 2PY -0.01233 0.00100 0.00260 -0.00661 -0.00167 22 2PZ -0.00145 -0.01328 -0.00806 -0.00047 0.00180 23 3S -0.00597 0.00227 -0.00401 -0.00598 0.00436 24 3PX 0.00073 -0.00471 -0.00042 0.00116 -0.00322 25 3PY -0.00312 -0.00133 -0.00005 -0.00283 0.00034 26 3PZ -0.00082 -0.00632 -0.00233 0.00064 -0.00096 27 4XX -0.00024 0.00025 0.00028 0.00010 -0.00001 28 4YY 0.00096 -0.00037 -0.00009 0.00031 -0.00002 29 4ZZ -0.00047 0.00030 0.00028 -0.00010 -0.00044 30 4XY -0.00024 0.00056 0.00027 -0.00010 -0.00010 31 4XZ 0.00056 -0.00018 0.00003 0.00045 0.00005 32 4YZ 0.00029 -0.00043 -0.00026 -0.00003 0.00013 33 4 C 1S -0.00184 0.00071 0.00099 -0.00063 -0.00075 34 2S 0.00439 -0.00116 -0.00186 0.00122 0.00145 35 2PX -0.00164 -0.00388 -0.00106 0.00247 -0.00231 36 2PY 0.00978 -0.00241 -0.00570 0.00137 0.00452 37 2PZ 0.00043 -0.00350 -0.00147 0.00179 -0.00111 38 3S 0.00672 -0.00419 -0.00341 0.00159 0.00237 39 3PX -0.00057 -0.00209 0.00024 0.00231 -0.00190 40 3PY 0.00498 -0.00246 -0.00201 0.00038 0.00139 41 3PZ -0.00061 -0.00267 -0.00151 0.00107 -0.00022 42 4XX -0.00015 0.00001 0.00021 -0.00001 -0.00008 43 4YY -0.00003 -0.00001 -0.00031 -0.00021 0.00023 44 4ZZ -0.00027 0.00015 0.00018 -0.00003 -0.00018 45 4XY 0.00013 -0.00015 0.00009 0.00008 -0.00029 46 4XZ 0.00009 0.00001 -0.00005 0.00004 0.00004 47 4YZ -0.00012 -0.00047 -0.00023 -0.00001 0.00003 48 5 C 1S -0.00084 -0.00046 -0.00044 -0.00005 -0.00001 49 2S 0.00068 0.00014 0.00070 -0.00038 0.00005 50 2PX -0.00196 0.00232 0.00076 0.00002 -0.00161 51 2PY 0.00122 -0.00074 0.00097 -0.00024 0.00042 52 2PZ -0.00053 0.00066 -0.00145 -0.00002 0.00128 53 3S 0.00050 0.00055 0.00203 0.00018 -0.00050 54 3PX -0.00168 0.00204 0.00098 -0.00004 -0.00116 55 3PY -0.00039 0.00018 0.00099 0.00026 0.00007 56 3PZ -0.00021 0.00145 -0.00105 0.00009 0.00136 57 4XX -0.00016 -0.00017 0.00001 0.00019 -0.00007 58 4YY 0.00037 -0.00008 -0.00015 0.00005 -0.00004 59 4ZZ -0.00008 0.00018 0.00005 -0.00012 0.00014 60 4XY 0.00015 -0.00005 -0.00013 0.00004 0.00005 61 4XZ 0.00005 -0.00012 -0.00004 0.00005 0.00000 62 4YZ 0.00004 -0.00014 0.00005 0.00000 -0.00025 63 6 H 1S 0.00086 -0.00008 -0.00059 0.00022 -0.00041 64 2S 0.00150 -0.00030 -0.00078 0.00062 -0.00057 65 7 C 1S 0.00168 -0.00512 -0.00133 0.00200 0.00340 66 2S -0.00345 0.00885 0.00249 -0.00367 -0.00665 67 2PX -0.00095 0.00569 -0.00082 0.00912 -0.00319 68 2PY -0.00951 0.00773 -0.00065 -0.00272 0.00438 69 2PZ 0.00363 0.00068 -0.00405 0.00358 0.00854 70 3S -0.00684 0.01172 0.00382 -0.00372 -0.00656 71 3PX -0.00063 0.00265 -0.00044 0.00422 -0.00139 72 3PY -0.00362 0.00392 0.00013 -0.00107 0.00182 73 3PZ 0.00256 -0.00033 -0.00239 0.00117 0.00426 74 4XX -0.00029 0.00004 -0.00017 -0.00026 0.00039 75 4YY 0.00085 -0.00055 0.00004 0.00019 -0.00020 76 4ZZ -0.00040 0.00029 -0.00001 0.00011 0.00009 77 4XY 0.00004 0.00009 -0.00006 0.00038 -0.00013 78 4XZ 0.00016 0.00052 0.00012 0.00062 0.00011 79 4YZ -0.00031 0.00033 -0.00008 0.00002 0.00031 80 8 H 1S -0.00287 0.00116 -0.00001 -0.00707 0.00220 81 2S -0.00199 -0.00220 -0.00146 -0.00575 0.00327 82 9 H 1S -0.00242 0.00811 -0.00106 0.00402 0.00143 83 2S -0.00166 0.00534 -0.00102 0.00504 0.00280 84 10 C 1S -0.00148 0.00048 -0.00034 -0.00008 0.00110 85 2S 0.00319 -0.00116 0.00074 0.00025 -0.00198 86 2PX 0.00053 -0.00018 -0.00001 -0.00082 -0.00032 87 2PY 0.00818 -0.00393 0.00173 0.00099 -0.00724 88 2PZ -0.00101 0.00006 -0.00056 0.00056 0.00107 89 3S 0.00541 -0.00338 0.00077 0.00033 -0.00249 90 3PX 0.00059 -0.00022 -0.00018 -0.00058 -0.00018 91 3PY 0.00566 -0.00313 0.00045 0.00110 -0.00317 92 3PZ 0.00003 -0.00023 -0.00014 0.00060 0.00055 93 4XX -0.00023 0.00006 -0.00006 0.00005 0.00021 94 4YY 0.00009 0.00022 0.00008 -0.00008 -0.00034 95 4ZZ -0.00009 -0.00005 -0.00001 -0.00003 0.00021 96 4XY -0.00003 0.00016 -0.00002 0.00028 -0.00007 97 4XZ 0.00003 -0.00008 0.00002 0.00001 0.00004 98 4YZ 0.00020 -0.00002 -0.00012 0.00009 0.00018 99 11 H 1S -0.00155 0.00123 -0.00018 0.00082 0.00098 100 2S -0.00210 0.00239 -0.00041 0.00093 0.00075 101 12 H 1S -0.00100 -0.00013 -0.00010 -0.00069 0.00104 102 2S -0.00204 -0.00038 0.00006 -0.00099 0.00117 103 13 H 1S -0.00534 0.00632 0.00350 -0.00387 -0.00211 104 2S -0.00515 0.00695 0.00520 -0.00176 -0.00394 105 14 H 1S -0.00257 0.00002 0.00086 -0.00030 -0.00058 106 2S -0.00387 -0.00050 0.00037 -0.00117 -0.00017 107 15 C 1S 0.00013 0.00003 -0.00003 -0.00016 0.00007 108 2S -0.00018 0.00009 -0.00003 0.00059 -0.00011 109 2PX -0.00006 0.00010 -0.00012 0.00040 -0.00005 110 2PY 0.00002 0.00026 0.00017 0.00029 -0.00002 111 2PZ 0.00037 0.00014 -0.00013 -0.00019 -0.00016 112 3S -0.00020 -0.00002 0.00016 0.00113 -0.00013 113 3PX 0.00012 -0.00010 -0.00009 0.00002 -0.00009 114 3PY -0.00009 0.00009 0.00006 0.00014 0.00004 115 3PZ 0.00041 0.00050 -0.00026 -0.00024 -0.00028 116 4XX 0.00002 0.00004 -0.00004 -0.00007 -0.00002 117 4YY 0.00002 0.00002 0.00003 0.00003 0.00000 118 4ZZ -0.00004 -0.00008 0.00001 0.00000 0.00001 119 4XY -0.00002 -0.00010 0.00001 0.00004 0.00001 120 4XZ -0.00002 -0.00001 0.00002 0.00002 0.00000 121 4YZ -0.00002 -0.00009 0.00000 0.00009 0.00001 122 16 H 1S 0.00009 0.00020 -0.00012 -0.00031 -0.00004 123 2S 0.00042 0.00041 -0.00035 -0.00087 -0.00013 124 17 H 1S -0.00012 -0.00023 0.00000 0.00017 0.00002 125 2S -0.00042 -0.00083 0.00028 0.00005 0.00029 126 18 O 1S -0.00013 -0.00024 0.00001 0.00001 0.00001 127 2S 0.00025 0.00047 -0.00007 0.00013 0.00003 128 2PX 0.00074 0.00252 -0.00087 -0.00149 -0.00036 129 2PY -0.00051 0.00016 -0.00024 0.00050 0.00001 130 2PZ 0.00126 0.00186 -0.00054 -0.00179 -0.00037 131 3S 0.00029 0.00152 0.00019 -0.00050 -0.00001 132 3PX 0.00057 0.00228 -0.00059 -0.00134 -0.00031 133 3PY -0.00046 0.00020 -0.00018 0.00030 -0.00001 134 3PZ 0.00102 0.00155 -0.00056 -0.00155 -0.00033 135 4XX -0.00002 -0.00012 0.00002 0.00009 0.00000 136 4YY -0.00002 -0.00004 -0.00003 0.00004 0.00001 137 4ZZ -0.00001 0.00003 -0.00002 -0.00003 -0.00001 138 4XY 0.00005 0.00008 -0.00001 -0.00007 -0.00001 139 4XZ -0.00001 -0.00002 0.00000 0.00001 0.00000 140 4YZ 0.00000 0.00004 -0.00001 0.00002 -0.00002 141 19 O 1S 0.00017 0.00016 0.00005 0.00011 0.00000 142 2S -0.00051 -0.00055 -0.00017 -0.00025 -0.00013 143 2PX -0.00017 -0.00088 -0.00094 0.00017 -0.00009 144 2PY 0.00000 0.00001 0.00031 0.00046 -0.00005 145 2PZ 0.00057 0.00045 0.00014 0.00175 -0.00007 146 3S 0.00010 0.00027 -0.00047 -0.00071 0.00071 147 3PX 0.00019 -0.00035 -0.00084 -0.00011 0.00009 148 3PY -0.00005 -0.00007 0.00030 0.00019 -0.00017 149 3PZ 0.00055 0.00015 -0.00014 0.00076 -0.00036 150 4XX -0.00011 -0.00007 0.00008 0.00020 -0.00001 151 4YY 0.00002 -0.00005 -0.00002 -0.00001 -0.00004 152 4ZZ -0.00003 -0.00002 -0.00004 -0.00007 -0.00006 153 4XY -0.00001 0.00005 0.00003 0.00002 -0.00002 154 4XZ 0.00003 0.00000 0.00003 -0.00005 0.00000 155 4YZ 0.00004 0.00000 -0.00003 -0.00017 0.00002 156 20 C 1S 0.00012 -0.00031 -0.00016 -0.00082 -0.00007 157 2S -0.00135 -0.00051 0.00064 0.00233 0.00042 158 2PX -0.00229 -0.00005 0.00256 0.00542 0.00117 159 2PY -0.00230 0.00012 -0.00041 0.00262 -0.00042 160 2PZ -0.00079 -0.00139 0.00185 0.00200 0.00099 161 3S -0.00364 -0.00023 0.00142 0.00285 -0.00038 162 3PX -0.00184 0.00014 0.00135 0.00369 0.00132 163 3PY 0.00001 -0.00089 -0.00003 0.00203 0.00012 164 3PZ -0.00113 -0.00027 0.00168 0.00204 0.00000 165 4XX 0.00003 0.00011 -0.00002 -0.00022 0.00008 166 4YY 0.00015 -0.00007 0.00001 0.00004 -0.00001 167 4ZZ -0.00003 0.00003 -0.00004 0.00003 -0.00010 168 4XY 0.00013 0.00018 -0.00002 -0.00006 0.00001 169 4XZ 0.00003 0.00010 0.00010 -0.00003 0.00000 170 4YZ 0.00015 0.00011 -0.00003 -0.00023 -0.00001 171 21 H 1S -0.00130 0.00016 -0.00041 0.00177 -0.00041 172 2S -0.00061 0.00053 -0.00025 0.00071 -0.00067 173 22 C 1S -0.00011 0.00057 -0.00027 -0.00026 -0.00015 174 2S 0.00041 -0.00090 0.00041 0.00034 0.00011 175 2PX -0.00097 -0.00319 0.00142 0.00302 0.00055 176 2PY 0.00126 0.00002 0.00056 -0.00109 0.00046 177 2PZ -0.00060 -0.00256 0.00100 0.00228 0.00052 178 3S 0.00159 -0.00306 0.00029 0.00172 0.00055 179 3PX -0.00070 -0.00203 0.00087 0.00155 0.00013 180 3PY 0.00134 0.00064 0.00000 -0.00055 0.00041 181 3PZ -0.00045 -0.00256 0.00032 0.00176 0.00046 182 4XX -0.00003 -0.00003 -0.00001 0.00002 0.00004 183 4YY 0.00000 -0.00004 0.00001 0.00003 0.00001 184 4ZZ 0.00000 0.00012 -0.00007 -0.00008 -0.00007 185 4XY -0.00013 0.00002 0.00010 0.00023 0.00004 186 4XZ 0.00001 -0.00009 0.00005 -0.00002 0.00000 187 4YZ -0.00009 -0.00009 0.00009 0.00015 0.00003 188 23 H 1S -0.00023 0.00048 -0.00024 -0.00001 -0.00028 189 2S -0.00023 0.00102 -0.00025 -0.00013 -0.00010 16 17 18 19 20 16 2 H 1S 0.21714 17 2S 0.17586 0.16496 18 3 C 1S 0.01211 0.01361 2.05271 19 2S -0.02453 -0.02471 -0.06212 0.32495 20 2PX 0.02456 0.04782 -0.00133 -0.00226 0.36897 21 2PY -0.03574 -0.07140 -0.00054 -0.00162 0.00012 22 2PZ -0.01201 -0.01046 -0.00083 0.00777 -0.03331 23 3S -0.06201 -0.05922 -0.16067 0.24766 0.01951 24 3PX 0.01713 0.02897 -0.00664 0.02275 0.18141 25 3PY -0.00229 -0.00592 -0.00379 0.01622 0.01320 26 3PZ -0.00667 -0.00120 0.00493 -0.01457 0.05970 27 4XX -0.00145 -0.00308 -0.01431 -0.00947 -0.00801 28 4YY 0.00805 0.00888 -0.01700 -0.00307 0.00428 29 4ZZ -0.00273 -0.00329 -0.01611 -0.00535 0.00688 30 4XY -0.00411 -0.00215 -0.00088 0.00123 0.00497 31 4XZ 0.00312 0.00474 0.00455 -0.00944 -0.00068 32 4YZ 0.00350 0.00263 0.00203 -0.00343 -0.00949 33 4 C 1S -0.00849 -0.01195 0.01672 -0.03254 -0.00480 34 2S 0.01865 0.02528 -0.03254 0.05577 0.01030 35 2PX -0.00147 -0.01058 -0.00478 0.01026 0.11575 36 2PY 0.03521 0.06878 -0.07797 0.16058 0.00855 37 2PZ 0.00131 0.00306 -0.00362 0.00097 0.08834 38 3S 0.05610 0.06423 -0.00467 0.03450 0.00800 39 3PX -0.00090 -0.00667 -0.00094 -0.00532 0.08532 40 3PY 0.03258 0.04800 -0.01400 0.04348 0.01554 41 3PZ -0.00068 -0.00209 -0.00372 0.00941 0.04785 42 4XX -0.00029 -0.00007 0.00249 -0.00552 -0.00011 43 4YY -0.00127 -0.00118 -0.00695 0.01218 -0.00108 44 4ZZ -0.00082 -0.00192 0.00269 -0.00612 -0.00091 45 4XY 0.00167 0.00249 -0.00016 -0.00021 0.01297 46 4XZ 0.00028 0.00048 -0.00058 0.00150 0.00062 47 4YZ -0.00090 -0.00055 0.00017 0.00011 -0.00004 48 5 C 1S -0.00252 -0.00361 -0.00340 0.00831 -0.00083 49 2S 0.00795 0.01395 0.00823 -0.01880 0.00173 50 2PX -0.01089 -0.03436 0.00832 -0.02654 -0.00640 51 2PY 0.00925 0.02542 0.01167 -0.02676 0.00246 52 2PZ -0.00291 -0.00579 -0.00446 0.01368 -0.02038 53 3S 0.00542 0.01443 0.00597 -0.02038 0.03770 54 3PX -0.01175 -0.02818 0.00436 -0.01394 -0.00494 55 3PY -0.00990 -0.00401 0.00284 -0.01068 0.00156 56 3PZ -0.00327 -0.00906 -0.00411 0.00852 -0.03958 57 4XX -0.00021 -0.00090 0.00055 -0.00122 0.00654 58 4YY 0.00086 0.00150 -0.00185 0.00439 -0.00163 59 4ZZ -0.00008 -0.00030 0.00071 -0.00116 -0.00388 60 4XY 0.00059 0.00078 -0.00099 0.00185 0.00106 61 4XZ 0.00023 0.00062 -0.00063 0.00123 0.00247 62 4YZ 0.00041 0.00057 0.00075 -0.00145 0.00232 63 6 H 1S 0.00159 -0.00152 -0.00849 0.01865 -0.00145 64 2S -0.00152 -0.00431 -0.01195 0.02528 -0.01053 65 7 C 1S 0.01166 0.01409 -0.00300 0.00562 -0.00514 66 2S -0.02374 -0.02635 0.00650 -0.01506 0.01443 67 2PX -0.00667 -0.01504 0.00839 -0.02186 -0.00069 68 2PY -0.03134 -0.05917 0.00132 -0.00320 0.00230 69 2PZ 0.03238 0.06666 -0.01207 0.03132 -0.04903 70 3S -0.06426 -0.06879 0.00759 -0.01647 -0.00176 71 3PX -0.00612 -0.00960 0.00454 -0.00902 -0.00130 72 3PY -0.00754 -0.01770 0.00412 -0.00873 0.00735 73 3PZ 0.02544 0.03801 -0.00802 0.01863 -0.04076 74 4XX -0.00156 -0.00043 -0.00114 0.00235 0.00085 75 4YY 0.00650 0.00718 0.00068 -0.00152 0.00310 76 4ZZ -0.00183 -0.00457 -0.00030 0.00017 -0.00630 77 4XY 0.00121 0.00058 0.00024 -0.00072 0.00134 78 4XZ 0.00093 0.00158 0.00130 -0.00293 -0.00156 79 4YZ -0.00478 -0.00205 -0.00054 0.00141 -0.00384 80 8 H 1S -0.01340 -0.00728 -0.00760 0.01927 -0.00236 81 2S -0.01059 -0.00005 -0.01117 0.02904 0.00202 82 9 H 1S -0.00897 -0.00497 0.00158 -0.00348 -0.02931 83 2S -0.00567 -0.00227 0.00142 -0.00406 -0.02926 84 10 C 1S -0.00717 -0.00907 -0.00267 0.00503 -0.00128 85 2S 0.01458 0.01876 0.00479 -0.00883 -0.00214 86 2PX 0.00151 0.00484 0.00207 -0.00443 -0.00675 87 2PY 0.03618 0.06045 0.00390 -0.00856 0.02848 88 2PZ -0.00433 -0.01992 -0.00786 0.01255 0.01135 89 3S 0.04599 0.05207 0.01324 -0.02298 0.02356 90 3PX 0.00396 0.00610 0.00105 -0.00172 -0.00052 91 3PY 0.03698 0.04915 0.00348 -0.00738 0.02760 92 3PZ -0.00018 -0.00657 -0.00485 0.00736 0.00617 93 4XX -0.00081 -0.00228 -0.00029 0.00034 0.00037 94 4YY -0.00011 0.00023 -0.00010 0.00024 -0.00060 95 4ZZ -0.00001 0.00044 0.00024 -0.00041 -0.00010 96 4XY -0.00029 -0.00036 0.00007 -0.00035 0.00023 97 4XZ 0.00020 0.00044 -0.00019 0.00044 0.00102 98 4YZ 0.00198 0.00306 -0.00020 0.00082 -0.00129 99 11 H 1S -0.00724 -0.01829 -0.00059 0.00017 -0.00193 100 2S -0.01153 -0.02512 -0.00092 -0.00024 -0.00534 101 12 H 1S -0.00529 -0.01306 -0.00137 0.00184 0.00285 102 2S -0.01225 -0.01807 -0.00228 0.00336 0.01502 103 13 H 1S -0.02289 -0.02757 -0.06016 0.11225 0.13261 104 2S -0.02723 -0.03410 -0.01303 0.02496 0.12147 105 14 H 1S -0.00941 -0.02008 0.01228 -0.02562 -0.01876 106 2S -0.01833 -0.02681 0.01464 -0.02568 -0.03389 107 15 C 1S 0.00003 0.00032 -0.00034 0.00050 -0.00186 108 2S -0.00057 -0.00251 0.00067 -0.00179 0.00526 109 2PX 0.00048 -0.00236 0.00090 -0.00226 0.00498 110 2PY 0.00079 -0.00311 0.00109 -0.00157 0.00104 111 2PZ 0.00233 0.00527 0.00031 0.00003 -0.00697 112 3S -0.00148 -0.00319 0.00165 -0.00332 0.01104 113 3PX 0.00031 -0.00078 -0.00030 0.00055 0.00235 114 3PY -0.00086 -0.00100 0.00028 -0.00057 0.00142 115 3PZ 0.00146 0.00219 -0.00027 0.00123 -0.01151 116 4XX -0.00016 -0.00032 -0.00023 0.00067 -0.00161 117 4YY 0.00008 0.00021 0.00009 -0.00031 0.00023 118 4ZZ 0.00006 0.00022 0.00007 -0.00029 0.00126 119 4XY -0.00003 0.00011 -0.00002 0.00031 0.00120 120 4XZ -0.00021 0.00000 0.00002 -0.00015 0.00061 121 4YZ -0.00029 0.00036 -0.00011 0.00011 0.00132 122 16 H 1S -0.00050 -0.00051 -0.00094 0.00273 -0.00763 123 2S 0.00055 0.00035 -0.00200 0.00547 -0.01685 124 17 H 1S 0.00045 0.00164 0.00063 -0.00138 0.00488 125 2S 0.00001 0.00218 0.00066 -0.00226 0.01324 126 18 O 1S 0.00027 0.00064 0.00003 0.00038 0.00239 127 2S -0.00065 -0.00182 0.00010 -0.00105 -0.00426 128 2PX 0.00043 -0.00853 -0.00146 0.00391 -0.04304 129 2PY -0.00414 -0.00308 -0.00082 -0.00068 0.00104 130 2PZ 0.00616 0.00134 -0.00083 0.00296 -0.03262 131 3S -0.00284 -0.00272 -0.00062 -0.00217 -0.01710 132 3PX 0.00001 -0.00715 -0.00134 0.00260 -0.03880 133 3PY -0.00403 -0.00308 -0.00076 -0.00014 0.00032 134 3PZ 0.00530 0.00039 -0.00103 0.00345 -0.03014 135 4XX -0.00014 0.00008 0.00009 -0.00010 0.00275 136 4YY 0.00004 -0.00003 0.00004 0.00005 0.00045 137 4ZZ 0.00006 -0.00024 0.00015 -0.00011 -0.00128 138 4XY 0.00017 -0.00002 -0.00003 0.00009 -0.00141 139 4XZ 0.00000 0.00006 -0.00002 0.00004 0.00042 140 4YZ -0.00008 -0.00028 0.00002 -0.00009 -0.00003 141 19 O 1S 0.00030 -0.00252 0.00025 -0.00140 0.00322 142 2S -0.00116 0.00539 -0.00130 0.00318 -0.00264 143 2PX -0.00314 0.00052 -0.00317 0.01247 -0.00853 144 2PY -0.00246 0.00905 -0.00082 -0.00223 0.00005 145 2PZ -0.00083 -0.00038 -0.00062 0.00105 -0.00173 146 3S 0.00162 0.01045 0.00114 0.00790 -0.03875 147 3PX -0.00071 0.00211 -0.00189 0.01051 -0.01371 148 3PY -0.00217 0.00531 -0.00093 -0.00179 0.00430 149 3PZ 0.00107 0.00269 -0.00173 0.00208 0.00206 150 4XX -0.00078 -0.00088 -0.00008 -0.00055 0.00230 151 4YY 0.00045 -0.00030 -0.00033 -0.00005 0.00142 152 4ZZ -0.00011 0.00018 -0.00035 0.00000 0.00131 153 4XY 0.00008 -0.00009 0.00003 -0.00064 0.00059 154 4XZ 0.00013 -0.00014 -0.00017 -0.00006 0.00018 155 4YZ 0.00054 0.00048 0.00007 0.00021 -0.00132 156 20 C 1S 0.00408 0.00292 -0.00178 0.00269 -0.00920 157 2S -0.00634 -0.00298 0.00265 -0.00452 0.02101 158 2PX -0.01727 -0.02259 0.00504 -0.01913 0.03138 159 2PY -0.01447 -0.01734 0.00170 -0.00504 0.01828 160 2PZ -0.00487 -0.01181 0.00224 -0.00609 0.00583 161 3S -0.02951 -0.02848 0.00362 -0.01132 0.05403 162 3PX -0.01403 -0.01789 0.00660 -0.01009 0.00587 163 3PY 0.00486 0.00478 0.00256 -0.00679 0.01974 164 3PZ -0.00815 -0.01338 0.00154 -0.01149 0.02475 165 4XX 0.00033 -0.00067 -0.00079 0.00083 -0.00598 166 4YY 0.00113 0.00161 -0.00013 -0.00023 0.00213 167 4ZZ -0.00055 -0.00051 -0.00029 0.00012 0.00135 168 4XY 0.00137 0.00017 0.00016 -0.00026 -0.00434 169 4XZ 0.00012 -0.00046 0.00048 -0.00093 -0.00196 170 4YZ 0.00127 0.00062 -0.00029 0.00044 -0.00517 171 21 H 1S -0.00805 -0.00416 0.00083 -0.00296 0.02684 172 2S -0.00436 -0.00117 0.00005 -0.00132 0.01970 173 22 C 1S -0.00154 -0.00261 -0.00069 0.00137 -0.01089 174 2S 0.00206 0.00377 0.00058 -0.00173 0.02272 175 2PX -0.00479 0.00465 0.00296 -0.00819 0.07784 176 2PY 0.00971 0.01644 0.00009 0.00136 -0.01166 177 2PZ -0.00401 0.00640 0.00128 -0.00390 0.05910 178 3S 0.02038 0.02624 0.00390 -0.00676 0.05252 179 3PX -0.00386 0.00369 0.00128 -0.00638 0.05989 180 3PY 0.01137 0.01246 0.00151 -0.00183 -0.02891 181 3PZ -0.00076 0.00673 0.00188 -0.00092 0.04679 182 4XX -0.00022 0.00028 -0.00022 0.00029 -0.00077 183 4YY 0.00017 0.00016 -0.00006 0.00020 0.00040 184 4ZZ -0.00023 -0.00084 -0.00029 0.00039 -0.00168 185 4XY -0.00116 -0.00147 0.00007 -0.00073 0.00112 186 4XZ 0.00024 0.00089 0.00015 -0.00017 0.00113 187 4YZ -0.00057 -0.00104 0.00021 -0.00063 0.00166 188 23 H 1S -0.00202 -0.00895 0.00040 -0.00107 -0.00591 189 2S -0.00284 -0.01063 0.00059 -0.00059 -0.02537 21 22 23 24 25 21 2PY 0.41334 22 2PZ 0.00266 0.39024 23 3S -0.01120 -0.02946 0.25014 24 3PX 0.01272 0.07525 0.00528 0.12002 25 3PY 0.13843 0.02580 -0.00771 0.02130 0.06237 26 3PZ 0.00574 0.16795 -0.01272 0.06579 0.01397 27 4XX 0.00593 -0.00343 -0.00562 -0.00525 -0.00006 28 4YY -0.01307 -0.00041 -0.00311 0.00157 -0.00297 29 4ZZ 0.01026 -0.00256 -0.00246 0.00263 0.00301 30 4XY -0.00023 -0.01075 0.00262 -0.00017 0.00037 31 4XZ -0.00920 0.00218 -0.00814 -0.00040 -0.00261 32 4YZ -0.00197 0.01031 -0.00707 -0.00159 0.00072 33 4 C 1S 0.07797 -0.00357 -0.00468 -0.00094 0.01401 34 2S -0.16058 0.00086 0.03451 -0.00533 -0.04349 35 2PX -0.00844 0.08835 0.00797 0.08532 -0.01549 36 2PY -0.31236 0.00030 0.12659 0.01489 -0.09114 37 2PZ -0.00049 0.08703 0.05757 0.03725 -0.01195 38 3S -0.12661 0.05750 -0.01750 0.01591 -0.01405 39 3PX -0.01484 0.03724 0.01592 0.04728 -0.01986 40 3PY -0.09114 0.01187 0.01403 0.01987 -0.01363 41 3PZ 0.01851 0.07393 0.02529 0.03344 0.00057 42 4XX 0.00872 -0.00017 -0.00630 0.00086 0.00383 43 4YY -0.00580 0.00049 0.01205 0.00009 -0.00269 44 4ZZ 0.00925 -0.00154 -0.00574 -0.00114 0.00260 45 4XY 0.00146 0.00018 0.00225 0.00623 0.00083 46 4XZ -0.00312 -0.00043 0.00359 0.00029 -0.00186 47 4YZ 0.00021 0.01359 -0.00427 0.00435 0.00192 48 5 C 1S -0.01224 0.00586 -0.00302 0.00672 -0.00509 49 2S 0.03291 -0.01500 -0.01978 -0.00623 0.01885 50 2PX 0.03168 -0.02711 0.05038 -0.04991 -0.02128 51 2PY 0.03375 -0.00709 -0.09131 0.00083 0.05080 52 2PZ -0.01505 -0.00552 -0.01051 -0.00962 -0.00763 53 3S 0.02418 -0.04544 -0.00893 0.00720 0.01228 54 3PX 0.01849 -0.03622 0.03725 -0.03357 -0.01962 55 3PY -0.00563 -0.01117 -0.02369 -0.00134 0.00591 56 3PZ -0.02547 -0.01415 0.01303 -0.03090 -0.01856 57 4XX 0.00245 0.00490 -0.00039 0.00408 0.00039 58 4YY -0.00979 0.00043 0.00673 -0.00057 -0.00498 59 4ZZ 0.00242 -0.00350 -0.00420 -0.00209 0.00247 60 4XY -0.00569 0.00147 0.00341 -0.00024 -0.00201 61 4XZ -0.00138 0.00178 0.00159 0.00231 -0.00038 62 4YZ 0.00452 0.00111 -0.00236 0.00190 0.00139 63 6 H 1S -0.03521 0.00130 0.05609 -0.00087 -0.03258 64 2S -0.06879 0.00304 0.06422 -0.00663 -0.04800 65 7 C 1S 0.00155 0.01145 0.00523 -0.00086 0.00402 66 2S -0.00590 -0.02806 -0.00899 -0.00033 -0.00849 67 2PX -0.01086 -0.03289 -0.02772 -0.00834 -0.02934 68 2PY 0.00421 -0.00690 0.00916 -0.00778 0.00645 69 2PZ 0.00701 0.02307 0.00221 -0.01028 0.03196 70 3S 0.01090 -0.07811 0.01674 -0.02534 -0.02144 71 3PX -0.00744 -0.01495 -0.00631 -0.00640 -0.01540 72 3PY 0.00451 -0.02097 -0.01092 -0.00283 0.00707 73 3PZ -0.00838 0.02258 -0.00611 -0.00785 0.01123 74 4XX 0.00219 0.00525 0.00156 0.00185 0.00296 75 4YY -0.00171 -0.00200 -0.00276 0.00146 0.00003 76 4ZZ 0.00096 -0.00132 0.00089 -0.00367 -0.00188 77 4XY 0.00013 0.00012 -0.00124 0.00086 -0.00104 78 4XZ -0.00304 -0.00928 -0.00203 -0.00284 -0.00236 79 4YZ 0.00172 0.00056 -0.00073 -0.00128 0.00183 80 8 H 1S 0.01532 0.03244 0.01771 0.00666 0.02872 81 2S 0.02104 0.07098 0.02305 0.01665 0.03780 82 9 H 1S -0.00310 -0.02867 -0.01231 -0.01934 -0.00436 83 2S 0.00013 -0.02535 -0.01122 -0.01786 -0.00456 84 10 C 1S -0.00375 0.00577 0.01091 -0.00010 -0.00349 85 2S 0.00681 -0.01508 -0.02105 -0.00217 0.00598 86 2PX 0.00763 -0.00880 -0.01311 -0.00581 0.01726 87 2PY -0.01159 -0.00381 -0.01908 0.01994 -0.00706 88 2PZ -0.02367 0.02037 0.07870 -0.00219 -0.02450 89 3S 0.03020 -0.00944 -0.06110 0.01893 0.02947 90 3PX 0.00183 -0.00167 -0.00820 -0.00076 0.00912 91 3PY -0.00889 0.00192 -0.01691 0.01748 -0.00054 92 3PZ -0.02433 0.00454 0.04097 -0.00209 -0.01699 93 4XX 0.00022 0.00077 0.00343 -0.00067 -0.00109 94 4YY -0.00192 -0.00177 0.00111 -0.00062 -0.00183 95 4ZZ 0.00197 0.00059 -0.00283 0.00075 0.00254 96 4XY -0.00100 -0.00059 -0.00078 0.00013 -0.00123 97 4XZ -0.00088 0.00064 0.00000 0.00164 0.00060 98 4YZ 0.00015 0.00008 -0.00127 0.00001 0.00086 99 11 H 1S -0.00229 -0.00061 0.01949 -0.00705 -0.01408 100 2S -0.00699 -0.00763 0.02803 -0.01618 -0.02156 101 12 H 1S 0.00018 0.00657 0.02055 -0.00050 0.00488 102 2S 0.00379 0.01957 0.01846 0.01193 0.00768 103 13 H 1S 0.13084 -0.18745 0.11510 0.03240 0.03914 104 2S 0.11792 -0.18083 0.05423 0.01787 0.02560 105 14 H 1S 0.04293 0.01320 -0.06038 0.00248 0.01990 106 2S 0.08631 0.03941 -0.06760 0.00572 0.03825 107 15 C 1S 0.00057 -0.00049 0.00279 -0.00243 0.00033 108 2S -0.00021 0.00169 -0.00557 0.00497 -0.00172 109 2PX -0.00063 0.00144 -0.01185 0.00677 -0.00379 110 2PY -0.00156 -0.00201 -0.00972 0.00404 -0.00216 111 2PZ -0.00135 -0.00801 -0.00518 -0.00459 -0.00088 112 3S -0.00436 0.00236 -0.00761 0.00956 -0.00351 113 3PX -0.00139 0.00356 -0.00087 0.00233 -0.00135 114 3PY -0.00024 0.00167 0.00171 0.00068 -0.00043 115 3PZ -0.00190 -0.00959 0.00309 -0.01174 -0.00035 116 4XX 0.00012 -0.00048 0.00206 -0.00194 0.00033 117 4YY -0.00001 0.00004 0.00078 -0.00019 0.00022 118 4ZZ 0.00012 0.00031 -0.00281 0.00202 -0.00041 119 4XY 0.00028 0.00135 -0.00118 0.00160 0.00109 120 4XZ 0.00025 0.00047 0.00047 0.00030 0.00028 121 4YZ 0.00029 0.00149 0.00189 0.00040 0.00074 122 16 H 1S -0.00023 -0.00253 0.01091 -0.00931 0.00200 123 2S -0.00112 -0.00556 0.01800 -0.01865 0.00256 124 17 H 1S 0.00007 0.00086 -0.01207 0.00796 -0.00186 125 2S 0.00430 0.00873 -0.01740 0.01862 -0.00054 126 18 O 1S 0.00041 0.00198 -0.00543 0.00315 0.00232 127 2S -0.00032 -0.00298 0.01365 -0.00674 -0.00621 128 2PX -0.00711 -0.03016 0.02275 -0.04390 -0.01551 129 2PY -0.00082 0.00201 0.01674 -0.00766 -0.00398 130 2PZ -0.00412 -0.02208 0.01050 -0.03163 -0.00334 131 3S -0.00387 -0.01806 0.01898 -0.01955 -0.00642 132 3PX -0.00824 -0.03034 0.01856 -0.03924 -0.01310 133 3PY -0.00031 0.00158 0.01305 -0.00582 -0.00227 134 3PZ -0.00422 -0.01985 0.01216 -0.02963 -0.00472 135 4XX 0.00069 0.00236 -0.00049 0.00241 0.00063 136 4YY 0.00012 0.00073 0.00033 0.00017 -0.00018 137 4ZZ 0.00009 -0.00096 -0.00012 -0.00105 -0.00029 138 4XY -0.00026 -0.00123 0.00099 -0.00170 -0.00061 139 4XZ 0.00002 0.00035 -0.00059 0.00058 0.00016 140 4YZ 0.00013 -0.00002 -0.00005 -0.00005 -0.00005 141 19 O 1S -0.00047 0.00086 0.00079 0.00142 -0.00426 142 2S 0.00154 0.00028 -0.00745 0.00210 0.00989 143 2PX 0.00185 0.00690 0.01271 -0.00820 0.01626 144 2PY 0.00070 0.00066 0.03843 -0.01578 0.00469 145 2PZ -0.00194 0.00447 0.04580 -0.02058 0.00924 146 3S 0.00181 -0.01429 0.00171 -0.02454 0.01278 147 3PX 0.00021 0.00372 0.01071 -0.01126 0.01246 148 3PY 0.00012 0.00181 0.02535 -0.00766 0.00281 149 3PZ -0.00176 0.00527 0.03143 -0.01287 0.00864 150 4XX 0.00019 0.00099 0.00069 0.00148 -0.00013 151 4YY 0.00003 0.00070 -0.00216 0.00173 -0.00044 152 4ZZ 0.00040 0.00115 -0.00044 0.00103 0.00032 153 4XY -0.00017 -0.00032 0.00004 0.00020 -0.00066 154 4XZ -0.00001 -0.00009 0.00101 -0.00032 -0.00012 155 4YZ -0.00016 -0.00089 -0.00164 -0.00030 -0.00037 156 20 C 1S -0.00007 -0.00380 0.00661 -0.00951 0.00149 157 2S -0.00007 0.01060 -0.01528 0.02243 -0.00030 158 2PX 0.00231 0.00562 0.01129 0.02170 -0.01370 159 2PY 0.00154 0.01159 -0.00912 0.01859 -0.00230 160 2PZ 0.00214 -0.00873 -0.00468 0.01006 -0.00719 161 3S -0.00007 0.02769 -0.00270 0.04292 -0.01051 162 3PX 0.00333 -0.00106 0.00186 0.00793 -0.00920 163 3PY -0.00116 0.01112 -0.00726 0.01496 -0.00065 164 3PZ 0.00224 -0.00965 0.00408 0.01277 -0.00994 165 4XX -0.00039 -0.00412 -0.00147 -0.00315 -0.00123 166 4YY -0.00021 0.00109 0.00113 0.00075 0.00027 167 4ZZ -0.00021 0.00082 0.00124 0.00017 0.00052 168 4XY -0.00101 -0.00387 0.00143 -0.00423 -0.00158 169 4XZ -0.00047 -0.00187 0.00108 -0.00206 -0.00124 170 4YZ -0.00091 -0.00430 0.00187 -0.00492 -0.00049 171 21 H 1S 0.00212 0.02060 -0.00648 0.02164 0.00338 172 2S 0.00413 0.00497 -0.00198 0.01156 0.00512 173 22 C 1S -0.00262 -0.00738 0.00208 -0.00807 -0.00240 174 2S 0.00401 0.01701 0.00404 0.01433 0.00315 175 2PX 0.01577 0.05633 -0.03495 0.07604 0.02117 176 2PY -0.00431 -0.01179 0.00093 -0.01108 0.00160 177 2PZ 0.01022 0.04331 -0.02187 0.05773 0.01047 178 3S 0.01289 0.03692 -0.01674 0.04058 0.01633 179 3PX 0.01206 0.04008 -0.01876 0.05292 0.01495 180 3PY -0.00200 -0.02425 -0.00028 -0.02559 0.00053 181 3PZ 0.01427 0.04465 -0.02373 0.04987 0.01448 182 4XX -0.00019 0.00000 -0.00100 0.00035 0.00038 183 4YY -0.00036 0.00041 -0.00034 0.00066 -0.00015 184 4ZZ -0.00028 -0.00081 0.00145 -0.00195 -0.00056 185 4XY 0.00003 -0.00003 0.00061 0.00072 -0.00100 186 4XZ 0.00034 0.00071 -0.00230 0.00173 0.00120 187 4YZ 0.00047 0.00061 -0.00015 0.00124 -0.00023 188 23 H 1S 0.00079 -0.00432 0.00814 -0.00940 -0.00346 189 2S 0.00061 -0.01694 0.00619 -0.02185 -0.00529 26 27 28 29 30 26 3PZ 0.09331 27 4XX -0.00247 0.00092 28 4YY 0.00079 -0.00023 0.00114 29 4ZZ 0.00047 0.00022 -0.00019 0.00089 30 4XY -0.00331 -0.00019 0.00000 0.00032 0.00095 31 4XZ 0.00111 0.00007 0.00048 -0.00026 -0.00017 32 4YZ 0.00212 -0.00003 0.00014 -0.00011 -0.00042 33 4 C 1S -0.00371 0.00249 -0.00695 0.00269 0.00016 34 2S 0.00938 -0.00552 0.01218 -0.00612 0.00021 35 2PX 0.04786 -0.00010 -0.00109 -0.00091 -0.01297 36 2PY -0.01859 -0.00873 0.00580 -0.00925 0.00145 37 2PZ 0.07390 -0.00017 0.00051 -0.00156 -0.00018 38 3S 0.02529 -0.00630 0.01204 -0.00574 -0.00226 39 3PX 0.03343 0.00086 0.00009 -0.00114 -0.00623 40 3PY -0.00059 -0.00383 0.00269 -0.00259 0.00083 41 3PZ 0.04481 0.00015 -0.00089 -0.00106 -0.00341 42 4XX 0.00015 0.00022 -0.00029 0.00036 0.00031 43 4YY -0.00090 -0.00029 -0.00016 -0.00028 -0.00013 44 4ZZ -0.00105 0.00036 -0.00028 0.00033 -0.00028 45 4XY 0.00342 -0.00031 0.00013 0.00028 0.00043 46 4XZ -0.00022 0.00000 -0.00023 -0.00005 0.00005 47 4YZ 0.00545 -0.00020 0.00009 -0.00003 -0.00050 48 5 C 1S -0.00511 0.00018 -0.00096 -0.00025 -0.00180 49 2S -0.00130 -0.00040 0.00214 0.00079 0.00376 50 2PX 0.00965 0.00314 0.00147 -0.00075 -0.00179 51 2PY 0.00109 -0.00096 0.00422 0.00076 0.00591 52 2PZ -0.02947 0.00187 -0.00324 -0.00147 -0.00818 53 3S -0.00387 0.00001 0.00136 0.00112 0.00563 54 3PX -0.00657 0.00305 -0.00079 -0.00047 -0.00236 55 3PY -0.00061 0.00037 0.00088 -0.00001 0.00276 56 3PZ -0.02248 0.00163 -0.00087 -0.00208 -0.00456 57 4XX 0.00387 0.00008 0.00005 -0.00004 -0.00039 58 4YY -0.00061 -0.00015 -0.00003 -0.00027 -0.00013 59 4ZZ -0.00267 0.00001 -0.00001 0.00015 0.00015 60 4XY 0.00151 -0.00021 0.00031 -0.00018 0.00009 61 4XZ 0.00107 -0.00001 -0.00021 -0.00003 -0.00008 62 4YZ 0.00022 0.00008 -0.00023 0.00018 -0.00029 63 6 H 1S -0.00070 -0.00029 -0.00127 -0.00082 -0.00167 64 2S -0.00211 -0.00007 -0.00118 -0.00192 -0.00249 65 7 C 1S 0.00806 -0.00046 0.00081 -0.00156 -0.00079 66 2S -0.01522 0.00036 -0.00158 0.00302 0.00173 67 2PX -0.02851 0.00027 -0.00138 0.00377 0.00102 68 2PY -0.00236 0.00009 -0.00124 0.00210 0.00250 69 2PZ -0.00727 -0.00133 0.00397 -0.00733 -0.00402 70 3S -0.03852 0.00276 -0.00434 0.00350 0.00172 71 3PX -0.01190 0.00006 -0.00070 0.00170 0.00039 72 3PY -0.00932 -0.00008 0.00008 0.00119 0.00209 73 3PZ -0.00484 -0.00042 0.00203 -0.00434 -0.00271 74 4XX 0.00260 -0.00019 0.00007 -0.00013 -0.00006 75 4YY -0.00033 -0.00015 0.00035 -0.00004 0.00000 76 4ZZ -0.00192 0.00036 -0.00033 0.00002 -0.00010 77 4XY -0.00037 -0.00004 0.00002 0.00015 0.00001 78 4XZ -0.00494 0.00027 0.00010 -0.00019 -0.00001 79 4YZ -0.00127 0.00005 -0.00011 -0.00019 -0.00008 80 8 H 1S 0.01868 -0.00089 0.00033 -0.00156 -0.00015 81 2S 0.03880 -0.00252 0.00077 -0.00124 -0.00046 82 9 H 1S -0.03019 0.00081 -0.00014 -0.00072 -0.00062 83 2S -0.02563 0.00164 -0.00013 -0.00169 -0.00141 84 10 C 1S 0.00343 0.00000 -0.00020 -0.00037 0.00004 85 2S -0.00989 0.00002 0.00036 0.00057 -0.00040 86 2PX -0.00098 -0.00032 -0.00066 0.00085 0.00037 87 2PY 0.00331 -0.00082 0.00190 -0.00047 -0.00034 88 2PZ 0.03397 -0.00066 0.00059 -0.00074 0.00159 89 3S -0.00434 -0.00151 0.00205 0.00193 0.00050 90 3PX 0.00002 -0.00052 0.00004 0.00043 0.00021 91 3PY 0.00540 -0.00108 0.00223 -0.00055 -0.00015 92 3PZ 0.01557 -0.00033 0.00057 -0.00069 0.00145 93 4XX 0.00115 0.00006 0.00000 -0.00005 -0.00006 94 4YY -0.00139 0.00004 -0.00008 0.00000 -0.00012 95 4ZZ 0.00033 -0.00006 0.00004 0.00005 0.00026 96 4XY -0.00081 -0.00002 0.00002 0.00008 0.00008 97 4XZ 0.00082 -0.00009 -0.00005 0.00005 0.00014 98 4YZ -0.00131 -0.00003 0.00008 -0.00019 -0.00027 99 11 H 1S 0.00037 0.00055 0.00013 -0.00009 0.00000 100 2S -0.00399 0.00080 0.00006 -0.00013 -0.00028 101 12 H 1S 0.01533 -0.00054 -0.00031 0.00069 0.00159 102 2S 0.02316 -0.00055 -0.00064 0.00071 0.00181 103 13 H 1S -0.05971 -0.00193 -0.00406 0.00550 0.00786 104 2S -0.05144 0.00068 -0.00361 0.00646 0.00774 105 14 H 1S -0.00277 0.00081 0.00185 0.00080 -0.00512 106 2S 0.00228 0.00160 -0.00152 0.00192 -0.00529 107 15 C 1S -0.00011 -0.00014 -0.00001 -0.00005 0.00008 108 2S 0.00179 0.00027 -0.00017 0.00000 -0.00016 109 2PX 0.00029 0.00038 -0.00030 -0.00020 -0.00013 110 2PY -0.00347 0.00025 0.00004 0.00020 0.00006 111 2PZ -0.00843 -0.00017 0.00010 0.00011 0.00029 112 3S 0.00354 0.00052 -0.00031 -0.00026 -0.00027 113 3PX 0.00239 0.00000 0.00001 -0.00012 -0.00013 114 3PY 0.00243 -0.00004 -0.00003 0.00002 0.00009 115 3PZ -0.00790 -0.00057 0.00029 0.00067 0.00046 116 4XX -0.00015 -0.00011 0.00009 0.00013 0.00005 117 4YY 0.00015 0.00000 -0.00002 0.00000 -0.00001 118 4ZZ -0.00013 0.00010 -0.00006 -0.00011 -0.00004 119 4XY 0.00084 -0.00006 0.00004 0.00008 0.00006 120 4XZ 0.00039 0.00001 -0.00002 -0.00001 -0.00002 121 4YZ 0.00206 -0.00009 0.00003 0.00004 0.00007 122 16 H 1S -0.00084 -0.00050 0.00037 0.00047 0.00021 123 2S -0.00354 -0.00101 0.00070 0.00082 0.00047 124 17 H 1S -0.00144 0.00039 -0.00023 -0.00041 -0.00014 125 2S 0.00368 0.00096 -0.00051 -0.00114 -0.00053 126 18 O 1S 0.00044 0.00000 -0.00004 0.00000 -0.00015 127 2S 0.00084 0.00009 0.00004 -0.00011 0.00016 128 2PX -0.02319 -0.00031 0.00041 0.00058 -0.00003 129 2PY 0.01235 -0.00001 -0.00024 -0.00028 -0.00001 130 2PZ -0.02613 -0.00068 0.00034 0.00066 -0.00025 131 3S -0.00832 -0.00044 0.00028 0.00054 0.00178 132 3PX -0.02232 -0.00021 0.00031 0.00046 0.00025 133 3PY 0.00876 -0.00012 -0.00018 -0.00004 0.00020 134 3PZ -0.02175 -0.00053 0.00030 0.00051 -0.00043 135 4XX 0.00160 0.00002 -0.00002 -0.00001 -0.00007 136 4YY 0.00088 0.00002 -0.00002 -0.00004 -0.00007 137 4ZZ -0.00081 0.00007 -0.00002 -0.00003 -0.00009 138 4XY -0.00083 -0.00003 0.00003 0.00003 0.00002 139 4XZ 0.00001 -0.00001 0.00000 0.00000 -0.00001 140 4YZ -0.00032 0.00003 -0.00002 0.00000 -0.00006 141 19 O 1S 0.00192 0.00007 -0.00006 -0.00013 0.00001 142 2S -0.00329 -0.00017 0.00022 0.00056 0.00003 143 2PX 0.00865 -0.00236 0.00167 0.00254 0.00169 144 2PY 0.01121 -0.00047 -0.00014 -0.00020 0.00006 145 2PZ 0.01857 -0.00184 0.00100 0.00209 0.00139 146 3S -0.01833 -0.00011 0.00019 0.00009 -0.00011 147 3PX 0.00388 -0.00200 0.00128 0.00180 0.00141 148 3PY 0.00920 -0.00036 -0.00012 -0.00005 0.00014 149 3PZ 0.01392 -0.00202 0.00108 0.00199 0.00138 150 4XX 0.00156 0.00013 -0.00005 -0.00002 -0.00009 151 4YY 0.00007 0.00000 0.00002 0.00003 0.00000 152 4ZZ 0.00067 -0.00012 0.00001 0.00007 0.00009 153 4XY -0.00002 0.00009 -0.00007 -0.00009 -0.00005 154 4XZ 0.00034 0.00002 -0.00001 -0.00003 -0.00001 155 4YZ -0.00151 0.00002 0.00000 -0.00006 -0.00002 156 20 C 1S -0.00354 -0.00071 0.00004 -0.00029 0.00017 157 2S 0.00661 0.00088 -0.00016 0.00024 -0.00053 158 2PX 0.02090 0.00527 -0.00263 -0.00291 -0.00297 159 2PY 0.01559 0.00107 -0.00085 -0.00015 -0.00044 160 2PZ 0.00055 0.00439 -0.00130 -0.00244 -0.00268 161 3S 0.02493 0.00169 -0.00169 0.00040 -0.00083 162 3PX 0.00564 0.00394 -0.00184 -0.00224 -0.00266 163 3PY 0.01187 0.00085 0.00011 -0.00090 -0.00134 164 3PZ 0.00643 0.00308 -0.00116 -0.00129 -0.00149 165 4XX -0.00386 0.00026 -0.00010 -0.00023 -0.00008 166 4YY 0.00119 -0.00010 0.00008 0.00001 0.00001 167 4ZZ 0.00131 -0.00016 0.00007 0.00017 0.00011 168 4XY -0.00243 0.00005 0.00004 -0.00002 -0.00003 169 4XZ -0.00098 0.00017 -0.00010 -0.00012 -0.00007 170 4YZ -0.00297 0.00001 0.00007 0.00000 -0.00001 171 21 H 1S 0.01691 -0.00102 0.00002 0.00110 0.00076 172 2S 0.00923 -0.00140 0.00026 0.00141 0.00166 173 22 C 1S -0.00513 -0.00017 -0.00007 -0.00009 0.00015 174 2S 0.01320 0.00011 0.00011 0.00012 -0.00040 175 2PX 0.03847 0.00104 -0.00086 -0.00078 -0.00032 176 2PY -0.01331 -0.00106 0.00089 0.00044 0.00083 177 2PZ 0.03311 0.00011 -0.00024 -0.00054 0.00062 178 3S 0.02601 0.00024 0.00068 -0.00088 -0.00199 179 3PX 0.03149 -0.00003 -0.00029 -0.00002 0.00069 180 3PY -0.01797 -0.00019 0.00078 -0.00009 0.00034 181 3PZ 0.02777 -0.00002 -0.00031 -0.00039 -0.00057 182 4XX 0.00045 -0.00005 0.00003 -0.00002 0.00023 183 4YY -0.00027 0.00002 0.00000 -0.00001 -0.00009 184 4ZZ -0.00077 -0.00002 -0.00001 0.00004 -0.00008 185 4XY 0.00075 0.00027 -0.00012 -0.00015 -0.00017 186 4XZ -0.00001 -0.00005 0.00001 0.00003 0.00010 187 4YZ 0.00098 0.00026 -0.00010 -0.00014 -0.00022 188 23 H 1S -0.00179 0.00094 -0.00043 -0.00018 -0.00129 189 2S -0.01228 0.00117 -0.00052 -0.00024 -0.00125 31 32 33 34 35 31 4XZ 0.00067 32 4YZ 0.00028 0.00117 33 4 C 1S -0.00058 -0.00018 2.05271 34 2S 0.00150 -0.00009 -0.06213 0.32496 35 2PX 0.00061 0.00005 -0.00133 -0.00226 0.36895 36 2PY 0.00312 0.00023 0.00053 0.00162 -0.00011 37 2PZ -0.00043 -0.01358 -0.00083 0.00777 -0.03333 38 3S 0.00359 0.00429 -0.16067 0.24765 0.01951 39 3PX 0.00029 -0.00435 -0.00664 0.02275 0.18140 40 3PY 0.00185 0.00193 0.00378 -0.01621 -0.01322 41 3PZ -0.00022 -0.00545 0.00494 -0.01460 0.05968 42 4XX 0.00000 0.00020 -0.01431 -0.00947 -0.00800 43 4YY -0.00023 -0.00009 -0.01700 -0.00308 0.00427 44 4ZZ -0.00005 0.00003 -0.01612 -0.00534 0.00689 45 4XY -0.00005 -0.00050 0.00088 -0.00123 -0.00498 46 4XZ 0.00004 -0.00011 0.00455 -0.00944 -0.00068 47 4YZ 0.00011 0.00081 -0.00203 0.00342 0.00949 48 5 C 1S 0.00008 0.00116 0.01788 -0.03603 0.05989 49 2S -0.00016 -0.00224 -0.03385 0.06176 -0.12163 50 2PX -0.00173 -0.01076 -0.05513 0.11747 0.00718 51 2PY 0.00002 -0.00219 -0.03908 0.07551 -0.13791 52 2PZ 0.00049 -0.00079 0.04364 -0.08980 0.21169 53 3S -0.00036 -0.00433 -0.00917 0.03347 -0.13107 54 3PX -0.00133 -0.00703 -0.01230 0.03507 0.04978 55 3PY -0.00020 -0.00146 -0.00985 0.02574 -0.05360 56 3PZ 0.00042 -0.00175 0.00436 -0.01208 0.09569 57 4XX 0.00001 -0.00032 -0.00196 0.00316 0.01090 58 4YY 0.00009 0.00012 0.00153 -0.00338 0.00153 59 4ZZ 0.00001 0.00047 0.00017 -0.00118 -0.00180 60 4XY 0.00005 -0.00023 -0.00334 0.00665 -0.00345 61 4XZ 0.00004 0.00001 0.00415 -0.00765 0.00320 62 4YZ -0.00004 0.00003 0.00299 -0.00600 0.00807 63 6 H 1S 0.00027 0.00090 0.01211 -0.02454 0.02454 64 2S 0.00048 0.00055 0.01361 -0.02472 0.04778 65 7 C 1S 0.00073 0.00027 -0.00267 0.00503 -0.00128 66 2S -0.00157 -0.00069 0.00480 -0.00883 -0.00214 67 2PX -0.00129 -0.00015 0.00207 -0.00443 -0.00674 68 2PY -0.00116 0.00024 -0.00390 0.00856 -0.02849 69 2PZ 0.00607 0.00075 -0.00787 0.01255 0.01132 70 3S -0.00278 -0.00357 0.01324 -0.02297 0.02356 71 3PX -0.00059 -0.00017 0.00105 -0.00171 -0.00051 72 3PY -0.00026 -0.00024 -0.00348 0.00737 -0.02762 73 3PZ 0.00304 0.00128 -0.00485 0.00736 0.00613 74 4XX 0.00013 0.00012 -0.00029 0.00034 0.00037 75 4YY 0.00017 0.00008 -0.00010 0.00024 -0.00061 76 4ZZ -0.00024 -0.00004 0.00024 -0.00042 -0.00010 77 4XY -0.00004 0.00002 -0.00007 0.00035 -0.00023 78 4XZ 0.00024 -0.00032 -0.00019 0.00044 0.00102 79 4YZ 0.00013 -0.00005 0.00019 -0.00081 0.00128 80 8 H 1S 0.00073 0.00083 -0.00059 0.00017 -0.00193 81 2S 0.00081 0.00265 -0.00092 -0.00024 -0.00531 82 9 H 1S 0.00133 -0.00077 -0.00137 0.00184 0.00284 83 2S 0.00151 -0.00146 -0.00228 0.00336 0.01502 84 10 C 1S -0.00009 -0.00021 -0.00300 0.00562 -0.00514 85 2S 0.00017 0.00066 0.00650 -0.01506 0.01444 86 2PX -0.00006 0.00122 0.00839 -0.02186 -0.00070 87 2PY 0.00073 -0.00083 -0.00130 0.00317 -0.00227 88 2PZ 0.00000 -0.00020 -0.01208 0.03132 -0.04903 89 3S 0.00078 0.00335 0.00759 -0.01648 -0.00175 90 3PX 0.00014 0.00073 0.00454 -0.00903 -0.00130 91 3PY 0.00102 -0.00066 -0.00411 0.00871 -0.00733 92 3PZ 0.00003 -0.00060 -0.00802 0.01864 -0.04076 93 4XX -0.00003 -0.00020 -0.00114 0.00235 0.00086 94 4YY -0.00001 0.00000 0.00068 -0.00152 0.00309 95 4ZZ 0.00002 0.00013 -0.00030 0.00016 -0.00630 96 4XY -0.00002 0.00000 -0.00024 0.00073 -0.00134 97 4XZ 0.00004 0.00038 0.00130 -0.00292 -0.00157 98 4YZ 0.00018 0.00006 0.00054 -0.00141 0.00384 99 11 H 1S -0.00035 -0.00131 -0.00759 0.01927 -0.00232 100 2S -0.00060 -0.00304 -0.01116 0.02904 0.00206 101 12 H 1S -0.00023 0.00150 0.00158 -0.00347 -0.02934 102 2S -0.00036 0.00143 0.00141 -0.00404 -0.02932 103 13 H 1S -0.00827 -0.01088 0.01228 -0.02562 -0.01875 104 2S -0.00607 -0.01062 0.01464 -0.02568 -0.03387 105 14 H 1S 0.00002 0.00716 -0.06016 0.11224 0.13266 106 2S -0.00049 0.00782 -0.01303 0.02496 0.12152 107 15 C 1S -0.00009 0.00010 -0.00034 0.00050 -0.00186 108 2S 0.00011 -0.00026 0.00067 -0.00179 0.00525 109 2PX 0.00023 -0.00037 0.00089 -0.00226 0.00498 110 2PY 0.00024 -0.00019 -0.00109 0.00156 -0.00103 111 2PZ -0.00014 0.00024 0.00031 0.00003 -0.00697 112 3S 0.00021 -0.00048 0.00165 -0.00331 0.01102 113 3PX 0.00011 -0.00014 -0.00030 0.00055 0.00236 114 3PY 0.00008 0.00011 -0.00028 0.00057 -0.00140 115 3PZ -0.00021 0.00057 -0.00027 0.00123 -0.01150 116 4XX -0.00004 0.00009 -0.00023 0.00067 -0.00161 117 4YY 0.00002 0.00002 0.00009 -0.00031 0.00023 118 4ZZ 0.00001 -0.00009 0.00007 -0.00029 0.00126 119 4XY 0.00002 0.00010 0.00002 -0.00031 -0.00120 120 4XZ 0.00000 -0.00001 0.00002 -0.00015 0.00061 121 4YZ -0.00001 0.00012 0.00011 -0.00011 -0.00132 122 16 H 1S -0.00017 0.00044 -0.00094 0.00273 -0.00762 123 2S -0.00027 0.00086 -0.00199 0.00547 -0.01683 124 17 H 1S 0.00006 -0.00038 0.00063 -0.00138 0.00487 125 2S 0.00017 -0.00089 0.00066 -0.00226 0.01323 126 18 O 1S 0.00004 -0.00002 0.00025 -0.00140 0.00322 127 2S -0.00009 -0.00007 -0.00129 0.00317 -0.00263 128 2PX -0.00051 -0.00033 -0.00317 0.01246 -0.00851 129 2PY -0.00026 -0.00006 0.00082 0.00223 -0.00005 130 2PZ -0.00007 0.00020 -0.00061 0.00105 -0.00172 131 3S -0.00022 0.00067 0.00114 0.00790 -0.03871 132 3PX -0.00043 -0.00026 -0.00189 0.01050 -0.01369 133 3PY -0.00024 0.00007 0.00093 0.00179 -0.00429 134 3PZ -0.00015 0.00008 -0.00173 0.00209 0.00206 135 4XX 0.00002 -0.00004 -0.00008 -0.00055 0.00230 136 4YY 0.00000 -0.00003 -0.00033 -0.00005 0.00141 137 4ZZ -0.00001 -0.00008 -0.00035 0.00000 0.00131 138 4XY -0.00002 -0.00001 -0.00003 0.00064 -0.00059 139 4XZ 0.00001 0.00001 -0.00017 -0.00006 0.00018 140 4YZ 0.00000 -0.00005 -0.00007 -0.00021 0.00132 141 19 O 1S 0.00007 -0.00018 0.00003 0.00038 0.00239 142 2S -0.00008 0.00030 0.00010 -0.00105 -0.00426 143 2PX -0.00035 0.00253 -0.00146 0.00392 -0.04301 144 2PY -0.00047 0.00051 0.00082 0.00067 -0.00101 145 2PZ -0.00009 0.00235 -0.00083 0.00297 -0.03258 146 3S -0.00016 0.00123 -0.00062 -0.00217 -0.01712 147 3PX -0.00017 0.00239 -0.00134 0.00261 -0.03877 148 3PY -0.00034 0.00031 0.00076 0.00013 -0.00030 149 3PZ -0.00012 0.00209 -0.00103 0.00346 -0.03010 150 4XX 0.00000 -0.00014 0.00009 -0.00010 0.00275 151 4YY 0.00002 -0.00005 0.00004 0.00005 0.00045 152 4ZZ -0.00001 0.00008 0.00015 -0.00011 -0.00128 153 4XY 0.00000 -0.00010 0.00003 -0.00009 0.00141 154 4XZ -0.00002 -0.00002 -0.00002 0.00004 0.00042 155 4YZ 0.00001 -0.00002 -0.00002 0.00009 0.00003 156 20 C 1S -0.00039 0.00066 -0.00069 0.00137 -0.01090 157 2S 0.00088 -0.00094 0.00058 -0.00174 0.02274 158 2PX 0.00048 -0.00435 0.00297 -0.00820 0.07779 159 2PY 0.00018 -0.00114 -0.00009 -0.00136 0.01161 160 2PZ -0.00039 -0.00363 0.00128 -0.00391 0.05904 161 3S 0.00036 -0.00243 0.00390 -0.00678 0.05260 162 3PX 0.00043 -0.00313 0.00129 -0.00639 0.05983 163 3PY 0.00057 -0.00123 -0.00151 0.00182 0.02885 164 3PZ -0.00028 -0.00358 0.00188 -0.00093 0.04677 165 4XX -0.00007 -0.00014 -0.00022 0.00029 -0.00077 166 4YY 0.00004 0.00004 -0.00006 0.00020 0.00040 167 4ZZ -0.00001 0.00009 -0.00029 0.00039 -0.00168 168 4XY 0.00000 -0.00001 -0.00007 0.00073 -0.00112 169 4XZ -0.00003 -0.00009 0.00015 -0.00017 0.00113 170 4YZ -0.00008 0.00002 -0.00021 0.00063 -0.00166 171 21 H 1S 0.00068 0.00057 0.00040 -0.00107 -0.00592 172 2S 0.00025 0.00089 0.00059 -0.00059 -0.02537 173 22 C 1S -0.00014 0.00012 -0.00178 0.00269 -0.00919 174 2S 0.00022 -0.00031 0.00265 -0.00452 0.02099 175 2PX 0.00094 -0.00042 0.00503 -0.01912 0.03136 176 2PY 0.00028 0.00109 -0.00170 0.00504 -0.01828 177 2PZ 0.00048 0.00030 0.00224 -0.00609 0.00580 178 3S 0.00100 -0.00082 0.00361 -0.01131 0.05392 179 3PX 0.00051 0.00006 0.00659 -0.01009 0.00584 180 3PY 0.00015 0.00064 -0.00256 0.00680 -0.01976 181 3PZ 0.00056 0.00063 0.00154 -0.01149 0.02468 182 4XX -0.00002 0.00018 -0.00079 0.00083 -0.00598 183 4YY 0.00003 -0.00004 -0.00013 -0.00023 0.00212 184 4ZZ -0.00004 -0.00003 -0.00029 0.00012 0.00136 185 4XY 0.00000 -0.00028 -0.00016 0.00026 0.00433 186 4XZ 0.00003 0.00011 0.00048 -0.00093 -0.00196 187 4YZ -0.00001 -0.00028 0.00029 -0.00044 0.00517 188 23 H 1S -0.00016 -0.00121 0.00083 -0.00297 0.02682 189 2S -0.00024 -0.00070 0.00005 -0.00132 0.01966 36 37 38 39 40 36 2PY 0.41336 37 2PZ -0.00266 0.39022 38 3S 0.01123 -0.02945 0.25007 39 3PX -0.01274 0.07520 0.00531 0.11998 40 3PY 0.13842 -0.02577 0.00772 -0.02131 0.06236 41 3PZ -0.00572 0.16790 -0.01273 0.06576 -0.01394 42 4XX -0.00593 -0.00345 -0.00562 -0.00526 0.00007 43 4YY 0.01307 -0.00038 -0.00312 0.00157 0.00297 44 4ZZ -0.01026 -0.00257 -0.00245 0.00264 -0.00301 45 4XY -0.00025 0.01075 -0.00261 0.00016 0.00037 46 4XZ 0.00920 0.00220 -0.00814 -0.00040 0.00260 47 4YZ -0.00194 -0.01031 0.00706 0.00159 0.00073 48 5 C 1S 0.03623 -0.04301 0.01166 0.00739 0.00604 49 2S -0.07540 0.08348 0.01682 -0.03362 -0.00950 50 2PX -0.13530 0.24253 0.04577 0.07532 -0.09237 51 2PY -0.05082 0.06408 0.10485 -0.06147 0.00964 52 2PZ 0.08016 -0.01514 -0.05014 0.08996 0.03206 53 3S -0.05006 0.09081 -0.02628 -0.02878 -0.00108 54 3PX -0.06233 0.12903 -0.00786 0.06574 -0.05178 55 3PY -0.00542 0.02377 0.01882 -0.01762 0.00217 56 3PZ 0.03268 0.02877 -0.00662 0.05088 -0.00022 57 4XX -0.00515 0.00699 0.00431 0.00751 -0.00330 58 4YY 0.01234 -0.00143 -0.00596 0.00072 0.00312 59 4ZZ -0.00099 -0.01328 0.00226 -0.00471 0.00133 60 4XY 0.00258 0.00807 0.00402 0.00042 -0.00006 61 4XZ 0.00662 -0.00046 -0.00598 0.00115 0.00283 62 4YZ -0.00165 -0.00179 -0.00437 0.00323 0.00034 63 6 H 1S 0.03576 -0.01200 -0.06200 0.01712 0.00230 64 2S 0.07144 -0.01044 -0.05922 0.02895 0.00594 65 7 C 1S 0.00375 0.00577 0.01090 -0.00010 0.00349 66 2S -0.00681 -0.01509 -0.02106 -0.00217 -0.00597 67 2PX -0.00762 -0.00881 -0.01308 -0.00580 -0.01725 68 2PY -0.01162 0.00380 0.01904 -0.01994 -0.00709 69 2PZ 0.02366 0.02039 0.07872 -0.00221 0.02447 70 3S -0.03015 -0.00947 -0.06109 0.01893 -0.02944 71 3PX -0.00181 -0.00166 -0.00818 -0.00075 -0.00911 72 3PY -0.00893 -0.00192 0.01689 -0.01748 -0.00056 73 3PZ 0.02431 0.00453 0.04099 -0.00212 0.01698 74 4XX -0.00022 0.00077 0.00343 -0.00067 0.00109 75 4YY 0.00192 -0.00177 0.00111 -0.00062 0.00183 76 4ZZ -0.00197 0.00059 -0.00283 0.00075 -0.00254 77 4XY -0.00100 0.00059 0.00078 -0.00013 -0.00123 78 4XZ 0.00088 0.00064 0.00000 0.00164 -0.00060 79 4YZ 0.00015 -0.00008 0.00128 -0.00001 0.00086 80 8 H 1S 0.00229 -0.00060 0.01949 -0.00704 0.01407 81 2S 0.00698 -0.00758 0.02802 -0.01614 0.02153 82 9 H 1S -0.00018 0.00656 0.02056 -0.00051 -0.00489 83 2S -0.00380 0.01956 0.01848 0.01192 -0.00768 84 10 C 1S -0.00156 0.01145 0.00523 -0.00086 -0.00403 85 2S 0.00593 -0.02805 -0.00899 -0.00032 0.00850 86 2PX 0.01088 -0.03289 -0.02769 -0.00837 0.02937 87 2PY 0.00421 0.00688 -0.00918 0.00778 0.00649 88 2PZ -0.00704 0.02308 0.00219 -0.01027 -0.03196 89 3S -0.01090 -0.07810 0.01672 -0.02531 0.02143 90 3PX 0.00744 -0.01497 -0.00631 -0.00640 0.01540 91 3PY 0.00449 0.02096 0.01091 0.00283 0.00708 92 3PZ 0.00836 0.02262 -0.00608 -0.00785 -0.01122 93 4XX -0.00219 0.00526 0.00156 0.00186 -0.00297 94 4YY 0.00171 -0.00200 -0.00276 0.00146 -0.00003 95 4ZZ -0.00095 -0.00133 0.00089 -0.00367 0.00189 96 4XY 0.00012 -0.00011 0.00124 -0.00085 -0.00104 97 4XZ 0.00304 -0.00928 -0.00203 -0.00285 0.00235 98 4YZ 0.00173 -0.00056 0.00073 0.00128 0.00183 99 11 H 1S -0.01533 0.03244 0.01769 0.00669 -0.02874 100 2S -0.02107 0.07096 0.02302 0.01669 -0.03782 101 12 H 1S 0.00309 -0.02865 -0.01229 -0.01936 0.00436 102 2S -0.00014 -0.02535 -0.01120 -0.01791 0.00456 103 13 H 1S -0.04295 0.01317 -0.06039 0.00249 -0.01989 104 2S -0.08634 0.03934 -0.06760 0.00572 -0.03823 105 14 H 1S -0.13068 -0.18753 0.11509 0.03243 -0.03909 106 2S -0.11778 -0.18090 0.05422 0.01790 -0.02556 107 15 C 1S -0.00057 -0.00048 0.00278 -0.00243 -0.00033 108 2S 0.00021 0.00168 -0.00557 0.00496 0.00172 109 2PX 0.00063 0.00144 -0.01184 0.00676 0.00378 110 2PY -0.00156 0.00201 0.00972 -0.00403 -0.00216 111 2PZ 0.00135 -0.00801 -0.00516 -0.00460 0.00089 112 3S 0.00436 0.00235 -0.00760 0.00954 0.00351 113 3PX 0.00139 0.00356 -0.00088 0.00233 0.00134 114 3PY -0.00024 -0.00166 -0.00171 -0.00066 -0.00043 115 3PZ 0.00190 -0.00958 0.00307 -0.01173 0.00035 116 4XX -0.00012 -0.00048 0.00205 -0.00193 -0.00033 117 4YY 0.00001 0.00004 0.00078 -0.00019 -0.00022 118 4ZZ -0.00012 0.00030 -0.00281 0.00201 0.00042 119 4XY 0.00028 -0.00135 0.00118 -0.00160 0.00109 120 4XZ -0.00025 0.00047 0.00047 0.00030 -0.00028 121 4YZ 0.00029 -0.00148 -0.00189 -0.00040 0.00074 122 16 H 1S 0.00022 -0.00253 0.01088 -0.00929 -0.00201 123 2S 0.00112 -0.00554 0.01794 -0.01860 -0.00258 124 17 H 1S -0.00007 0.00085 -0.01204 0.00792 0.00187 125 2S -0.00430 0.00872 -0.01733 0.01857 0.00057 126 18 O 1S 0.00047 0.00086 0.00079 0.00141 0.00426 127 2S -0.00153 0.00027 -0.00745 0.00211 -0.00988 128 2PX -0.00184 0.00689 0.01261 -0.00814 -0.01629 129 2PY 0.00069 -0.00066 -0.03845 0.01578 0.00469 130 2PZ 0.00194 0.00447 0.04565 -0.02050 -0.00927 131 3S -0.00182 -0.01426 0.00169 -0.02450 -0.01277 132 3PX -0.00021 0.00372 0.01063 -0.01120 -0.01248 133 3PY 0.00011 -0.00181 -0.02536 0.00767 0.00281 134 3PZ 0.00177 0.00527 0.03132 -0.01280 -0.00866 135 4XX -0.00019 0.00099 0.00069 0.00147 0.00013 136 4YY -0.00003 0.00070 -0.00216 0.00173 0.00044 137 4ZZ -0.00040 0.00115 -0.00044 0.00103 -0.00032 138 4XY -0.00017 0.00032 -0.00004 -0.00020 -0.00066 139 4XZ 0.00001 -0.00009 0.00101 -0.00032 0.00012 140 4YZ -0.00016 0.00089 0.00163 0.00030 -0.00037 141 19 O 1S -0.00041 0.00198 -0.00544 0.00315 -0.00232 142 2S 0.00032 -0.00298 0.01365 -0.00674 0.00621 143 2PX 0.00710 -0.03013 0.02269 -0.04383 0.01547 144 2PY -0.00082 -0.00199 -0.01674 0.00768 -0.00397 145 2PZ 0.00411 -0.02203 0.01041 -0.03154 0.00331 146 3S 0.00388 -0.01807 0.01896 -0.01955 0.00642 147 3PX 0.00824 -0.03031 0.01850 -0.03918 0.01307 148 3PY -0.00031 -0.00156 -0.01304 0.00584 -0.00227 149 3PZ 0.00421 -0.01981 0.01208 -0.02955 0.00469 150 4XX -0.00069 0.00236 -0.00048 0.00241 -0.00063 151 4YY -0.00012 0.00073 0.00033 0.00017 0.00018 152 4ZZ -0.00009 -0.00096 -0.00012 -0.00105 0.00029 153 4XY -0.00026 0.00123 -0.00098 0.00170 -0.00061 154 4XZ -0.00002 0.00035 -0.00059 0.00058 -0.00016 155 4YZ 0.00013 0.00002 0.00005 0.00005 -0.00005 156 20 C 1S 0.00262 -0.00738 0.00207 -0.00808 0.00240 157 2S -0.00401 0.01701 0.00405 0.01434 -0.00315 158 2PX -0.01577 0.05626 -0.03488 0.07596 -0.02112 159 2PY -0.00430 0.01175 -0.00096 0.01104 0.00158 160 2PZ -0.01022 0.04325 -0.02180 0.05764 -0.01042 161 3S -0.01293 0.03696 -0.01671 0.04061 -0.01633 162 3PX -0.01205 0.04001 -0.01871 0.05284 -0.01491 163 3PY -0.00196 0.02418 0.00031 0.02552 0.00056 164 3PZ -0.01429 0.04461 -0.02366 0.04981 -0.01445 165 4XX 0.00019 0.00000 -0.00099 0.00035 -0.00038 166 4YY 0.00036 0.00041 -0.00034 0.00066 0.00015 167 4ZZ 0.00028 -0.00081 0.00145 -0.00194 0.00056 168 4XY 0.00003 0.00003 -0.00062 -0.00072 -0.00100 169 4XZ -0.00034 0.00071 -0.00230 0.00173 -0.00120 170 4YZ 0.00047 -0.00060 0.00014 -0.00123 -0.00023 171 21 H 1S -0.00079 -0.00433 0.00812 -0.00940 0.00344 172 2S -0.00062 -0.01693 0.00617 -0.02184 0.00527 173 22 C 1S 0.00007 -0.00379 0.00659 -0.00949 -0.00149 174 2S 0.00007 0.01059 -0.01525 0.02240 0.00031 175 2PX -0.00231 0.00561 0.01137 0.02163 0.01373 176 2PY 0.00155 -0.01158 0.00916 -0.01859 -0.00228 177 2PZ -0.00213 -0.00875 -0.00460 0.00999 0.00722 178 3S 0.00011 0.02762 -0.00264 0.04281 0.01055 179 3PX -0.00333 -0.00107 0.00192 0.00787 0.00922 180 3PY -0.00113 -0.01112 0.00724 -0.01495 -0.00065 181 3PZ -0.00221 -0.00970 0.00414 0.01269 0.00997 182 4XX 0.00039 -0.00411 -0.00147 -0.00315 0.00123 183 4YY 0.00021 0.00109 0.00114 0.00074 -0.00027 184 4ZZ 0.00021 0.00082 0.00123 0.00018 -0.00053 185 4XY -0.00101 0.00386 -0.00143 0.00423 -0.00157 186 4XZ 0.00047 -0.00187 0.00108 -0.00206 0.00124 187 4YZ -0.00091 0.00430 -0.00187 0.00491 -0.00049 188 23 H 1S -0.00212 0.02057 -0.00650 0.02163 -0.00339 189 2S -0.00410 0.00492 -0.00202 0.01155 -0.00512 41 42 43 44 45 41 3PZ 0.09327 42 4XX -0.00248 0.00092 43 4YY 0.00080 -0.00023 0.00114 44 4ZZ 0.00046 0.00022 -0.00019 0.00089 45 4XY 0.00330 0.00019 0.00000 -0.00032 0.00095 46 4XZ 0.00111 0.00007 0.00048 -0.00026 0.00017 47 4YZ -0.00212 0.00003 -0.00014 0.00011 -0.00042 48 5 C 1S 0.00475 -0.00160 0.00118 -0.00024 -0.00373 49 2S 0.00614 0.00278 -0.00343 0.00008 0.00671 50 2PX 0.09984 -0.00837 -0.00219 0.00219 0.00235 51 2PY 0.00563 0.00424 -0.01331 0.00189 -0.00162 52 2PZ 0.03876 -0.00520 0.00245 0.01018 -0.00838 53 3S 0.00200 0.00395 -0.00286 -0.00162 0.00854 54 3PX 0.06090 -0.00569 0.00026 0.00269 -0.00001 55 3PY -0.00262 0.00159 -0.00408 -0.00056 -0.00026 56 3PZ 0.03335 -0.00483 0.00198 0.00448 -0.00455 57 4XX 0.00592 -0.00025 -0.00020 0.00012 -0.00005 58 4YY -0.00082 -0.00024 0.00096 -0.00047 0.00024 59 4ZZ -0.00632 0.00025 -0.00037 0.00030 -0.00056 60 4XY 0.00233 -0.00028 0.00009 -0.00028 0.00027 61 4XZ 0.00064 0.00010 0.00031 -0.00010 0.00010 62 4YZ 0.00096 0.00001 0.00002 0.00044 -0.00010 63 6 H 1S -0.00667 -0.00145 0.00806 -0.00273 0.00411 64 2S -0.00121 -0.00308 0.00889 -0.00330 0.00214 65 7 C 1S 0.00343 0.00000 -0.00020 -0.00037 -0.00004 66 2S -0.00990 0.00002 0.00036 0.00057 0.00040 67 2PX -0.00097 -0.00032 -0.00065 0.00085 -0.00037 68 2PY -0.00332 0.00082 -0.00190 0.00047 -0.00034 69 2PZ 0.03399 -0.00066 0.00059 -0.00074 -0.00159 70 3S -0.00438 -0.00152 0.00205 0.00193 -0.00050 71 3PX 0.00003 -0.00053 0.00004 0.00043 -0.00021 72 3PY -0.00540 0.00108 -0.00223 0.00055 -0.00015 73 3PZ 0.01557 -0.00033 0.00057 -0.00068 -0.00145 74 4XX 0.00115 0.00006 0.00000 -0.00005 0.00006 75 4YY -0.00139 0.00004 -0.00008 0.00000 0.00012 76 4ZZ 0.00033 -0.00006 0.00004 0.00005 -0.00026 77 4XY 0.00081 0.00002 -0.00002 -0.00008 0.00008 78 4XZ 0.00082 -0.00009 -0.00005 0.00005 -0.00014 79 4YZ 0.00131 0.00003 -0.00008 0.00019 -0.00027 80 8 H 1S 0.00039 0.00055 0.00013 -0.00008 0.00000 81 2S -0.00394 0.00080 0.00006 -0.00013 0.00028 82 9 H 1S 0.01532 -0.00054 -0.00031 0.00069 -0.00159 83 2S 0.02316 -0.00055 -0.00064 0.00071 -0.00180 84 10 C 1S 0.00805 -0.00046 0.00081 -0.00156 0.00079 85 2S -0.01521 0.00036 -0.00158 0.00302 -0.00173 86 2PX -0.02849 0.00027 -0.00138 0.00378 -0.00102 87 2PY 0.00236 -0.00009 0.00124 -0.00209 0.00250 88 2PZ -0.00731 -0.00133 0.00397 -0.00733 0.00401 89 3S -0.03849 0.00276 -0.00435 0.00350 -0.00172 90 3PX -0.01190 0.00006 -0.00070 0.00170 -0.00039 91 3PY 0.00932 0.00007 -0.00008 -0.00119 0.00209 92 3PZ -0.00484 -0.00042 0.00203 -0.00435 0.00270 93 4XX 0.00260 -0.00019 0.00007 -0.00013 0.00006 94 4YY -0.00033 -0.00015 0.00035 -0.00005 0.00000 95 4ZZ -0.00192 0.00036 -0.00033 0.00002 0.00010 96 4XY 0.00038 0.00004 -0.00002 -0.00015 0.00001 97 4XZ -0.00493 0.00027 0.00010 -0.00019 0.00001 98 4YZ 0.00128 -0.00005 0.00011 0.00019 -0.00008 99 11 H 1S 0.01866 -0.00089 0.00033 -0.00156 0.00015 100 2S 0.03877 -0.00252 0.00078 -0.00124 0.00045 101 12 H 1S -0.03018 0.00081 -0.00014 -0.00072 0.00062 102 2S -0.02564 0.00164 -0.00013 -0.00169 0.00141 103 13 H 1S -0.00280 0.00081 0.00186 0.00079 0.00512 104 2S 0.00224 0.00160 -0.00150 0.00192 0.00529 105 14 H 1S -0.05973 -0.00192 -0.00408 0.00551 -0.00785 106 2S -0.05145 0.00069 -0.00363 0.00647 -0.00773 107 15 C 1S -0.00011 -0.00014 -0.00001 -0.00005 -0.00008 108 2S 0.00179 0.00027 -0.00017 0.00000 0.00016 109 2PX 0.00029 0.00038 -0.00030 -0.00020 0.00014 110 2PY 0.00348 -0.00025 -0.00004 -0.00020 0.00006 111 2PZ -0.00842 -0.00017 0.00010 0.00011 -0.00029 112 3S 0.00353 0.00052 -0.00031 -0.00026 0.00027 113 3PX 0.00239 0.00000 0.00001 -0.00012 0.00013 114 3PY -0.00242 0.00004 0.00003 -0.00003 0.00009 115 3PZ -0.00790 -0.00057 0.00029 0.00067 -0.00046 116 4XX -0.00015 -0.00011 0.00009 0.00013 -0.00005 117 4YY 0.00015 0.00000 -0.00002 0.00000 0.00001 118 4ZZ -0.00013 0.00010 -0.00006 -0.00011 0.00004 119 4XY -0.00084 0.00006 -0.00004 -0.00008 0.00006 120 4XZ 0.00039 0.00001 -0.00002 -0.00001 0.00002 121 4YZ -0.00206 0.00009 -0.00003 -0.00004 0.00007 122 16 H 1S -0.00085 -0.00050 0.00037 0.00047 -0.00021 123 2S -0.00355 -0.00101 0.00070 0.00082 -0.00047 124 17 H 1S -0.00143 0.00039 -0.00023 -0.00041 0.00014 125 2S 0.00369 0.00096 -0.00051 -0.00114 0.00053 126 18 O 1S 0.00192 0.00007 -0.00006 -0.00013 -0.00001 127 2S -0.00330 -0.00017 0.00022 0.00056 -0.00003 128 2PX 0.00862 -0.00235 0.00167 0.00253 -0.00170 129 2PY -0.01122 0.00047 0.00014 0.00020 0.00006 130 2PZ 0.01852 -0.00184 0.00100 0.00209 -0.00140 131 3S -0.01832 -0.00011 0.00019 0.00009 0.00011 132 3PX 0.00386 -0.00200 0.00128 0.00180 -0.00141 133 3PY -0.00921 0.00036 0.00012 0.00005 0.00014 134 3PZ 0.01388 -0.00202 0.00108 0.00199 -0.00139 135 4XX 0.00155 0.00013 -0.00005 -0.00002 0.00009 136 4YY 0.00006 0.00000 0.00002 0.00003 0.00000 137 4ZZ 0.00067 -0.00012 0.00001 0.00007 -0.00009 138 4XY 0.00002 -0.00009 0.00007 0.00009 -0.00006 139 4XZ 0.00034 0.00002 -0.00001 -0.00003 0.00001 140 4YZ 0.00151 -0.00002 0.00000 0.00006 -0.00002 141 19 O 1S 0.00044 0.00000 -0.00004 0.00000 0.00015 142 2S 0.00084 0.00009 0.00004 -0.00011 -0.00016 143 2PX -0.02317 -0.00031 0.00041 0.00058 0.00003 144 2PY -0.01233 0.00001 0.00024 0.00028 -0.00001 145 2PZ -0.02613 -0.00068 0.00034 0.00066 0.00025 146 3S -0.00832 -0.00044 0.00028 0.00054 -0.00178 147 3PX -0.02230 -0.00021 0.00031 0.00046 -0.00025 148 3PY -0.00875 0.00012 0.00018 0.00004 0.00020 149 3PZ -0.02175 -0.00053 0.00030 0.00051 0.00043 150 4XX 0.00160 0.00002 -0.00002 -0.00001 0.00007 151 4YY 0.00088 0.00002 -0.00002 -0.00004 0.00007 152 4ZZ -0.00081 0.00007 -0.00002 -0.00003 0.00009 153 4XY 0.00083 0.00003 -0.00003 -0.00003 0.00002 154 4XZ 0.00001 -0.00001 0.00000 0.00000 0.00001 155 4YZ 0.00032 -0.00003 0.00002 0.00000 -0.00006 156 20 C 1S -0.00514 -0.00017 -0.00007 -0.00009 -0.00015 157 2S 0.01322 0.00011 0.00011 0.00011 0.00041 158 2PX 0.03843 0.00104 -0.00086 -0.00078 0.00033 159 2PY 0.01326 0.00105 -0.00089 -0.00044 0.00083 160 2PZ 0.03309 0.00011 -0.00024 -0.00055 -0.00062 161 3S 0.02605 0.00024 0.00068 -0.00088 0.00199 162 3PX 0.03145 -0.00003 -0.00029 -0.00002 -0.00069 163 3PY 0.01793 0.00019 -0.00078 0.00009 0.00034 164 3PZ 0.02775 -0.00002 -0.00031 -0.00039 0.00057 165 4XX 0.00045 -0.00005 0.00003 -0.00002 -0.00023 166 4YY -0.00027 0.00002 0.00000 -0.00001 0.00009 167 4ZZ -0.00077 -0.00002 -0.00001 0.00004 0.00008 168 4XY -0.00075 -0.00027 0.00012 0.00015 -0.00017 169 4XZ -0.00001 -0.00005 0.00001 0.00003 -0.00010 170 4YZ -0.00098 -0.00026 0.00010 0.00014 -0.00022 171 21 H 1S -0.00180 0.00094 -0.00043 -0.00017 0.00129 172 2S -0.01228 0.00117 -0.00052 -0.00024 0.00126 173 22 C 1S -0.00354 -0.00071 0.00004 -0.00029 -0.00017 174 2S 0.00661 0.00088 -0.00016 0.00024 0.00053 175 2PX 0.02092 0.00527 -0.00264 -0.00290 0.00297 176 2PY -0.01557 -0.00107 0.00085 0.00015 -0.00044 177 2PZ 0.00056 0.00439 -0.00130 -0.00243 0.00269 178 3S 0.02489 0.00169 -0.00170 0.00040 0.00083 179 3PX 0.00564 0.00394 -0.00184 -0.00224 0.00266 180 3PY -0.01187 -0.00085 -0.00011 0.00089 -0.00134 181 3PZ 0.00642 0.00308 -0.00117 -0.00129 0.00150 182 4XX -0.00385 0.00026 -0.00010 -0.00022 0.00008 183 4YY 0.00119 -0.00010 0.00008 0.00001 -0.00001 184 4ZZ 0.00131 -0.00016 0.00007 0.00017 -0.00011 185 4XY 0.00242 -0.00005 -0.00004 0.00002 -0.00003 186 4XZ -0.00098 0.00017 -0.00010 -0.00012 0.00007 187 4YZ 0.00297 -0.00001 -0.00007 0.00000 -0.00001 188 23 H 1S 0.01688 -0.00102 0.00002 0.00110 -0.00076 189 2S 0.00918 -0.00139 0.00026 0.00140 -0.00166 46 47 48 49 50 46 4XZ 0.00067 47 4YZ -0.00028 0.00117 48 5 C 1S 0.00329 0.00332 2.05498 49 2S -0.00637 -0.00626 -0.06133 0.32633 50 2PX -0.00296 -0.00857 -0.00315 0.00483 0.35438 51 2PY -0.00724 0.00161 0.00191 0.00376 0.02302 52 2PZ -0.00074 0.00096 0.00214 0.00093 -0.03999 53 3S -0.00401 -0.00762 -0.19779 0.29068 -0.01223 54 3PX -0.00054 -0.00549 0.00757 -0.01603 0.19640 55 3PY -0.00162 0.00012 -0.00758 -0.00821 0.00466 56 3PZ -0.00042 -0.00162 0.00297 -0.00462 0.04855 57 4XX -0.00004 0.00034 -0.01132 -0.01297 0.00888 58 4YY 0.00056 -0.00029 -0.01838 0.00158 -0.00428 59 4ZZ -0.00018 0.00043 -0.01398 -0.00730 -0.00781 60 4XY -0.00003 -0.00026 -0.00162 0.00345 0.00762 61 4XZ 0.00045 0.00003 0.00249 -0.00560 -0.00453 62 4YZ -0.00005 0.00013 -0.00081 0.00153 -0.00335 63 6 H 1S 0.00313 -0.00349 -0.05969 0.11295 -0.02937 64 2S 0.00474 -0.00262 -0.01311 0.02597 -0.00924 65 7 C 1S -0.00009 0.00021 -0.00202 0.00420 -0.00310 66 2S 0.00017 -0.00066 0.00459 -0.00918 0.00431 67 2PX -0.00006 -0.00122 0.00180 -0.00337 0.00565 68 2PY -0.00073 -0.00083 -0.01024 0.02611 -0.00236 69 2PZ 0.00000 0.00019 -0.00337 0.01375 -0.00369 70 3S 0.00079 -0.00335 -0.00082 -0.01381 0.04770 71 3PX 0.00014 -0.00073 -0.00043 -0.00408 0.00897 72 3PY -0.00102 -0.00067 -0.00685 0.01928 -0.00923 73 3PZ 0.00003 0.00060 0.00016 0.00717 -0.01327 74 4XX -0.00003 0.00020 -0.00043 0.00104 -0.00160 75 4YY -0.00001 0.00000 -0.00057 0.00087 -0.00257 76 4ZZ 0.00002 -0.00013 0.00017 -0.00091 0.00294 77 4XY 0.00002 0.00000 0.00034 -0.00060 -0.00054 78 4XZ 0.00004 -0.00038 0.00007 -0.00013 0.00227 79 4YZ -0.00018 0.00006 -0.00151 0.00341 -0.00257 80 8 H 1S -0.00035 0.00131 -0.00421 0.01109 -0.01222 81 2S -0.00060 0.00304 -0.00628 0.01442 -0.02774 82 9 H 1S -0.00023 -0.00150 -0.00193 0.00810 0.00893 83 2S -0.00036 -0.00143 -0.00257 0.00829 0.01197 84 10 C 1S 0.00073 -0.00027 0.01252 -0.02297 0.02144 85 2S -0.00157 0.00069 -0.02336 0.03914 -0.04300 86 2PX -0.00129 0.00014 -0.01709 0.03374 0.00051 87 2PY 0.00115 0.00024 0.02347 -0.04863 0.02053 88 2PZ 0.00608 -0.00074 0.06432 -0.13742 0.10110 89 3S -0.00279 0.00357 0.00258 0.02396 -0.09363 90 3PX -0.00059 0.00016 -0.00270 0.01329 -0.00003 91 3PY 0.00025 -0.00023 0.00571 -0.01146 0.01356 92 3PZ 0.00305 -0.00127 0.01309 -0.04403 0.04351 93 4XX 0.00013 -0.00012 0.00197 -0.00450 0.00736 94 4YY 0.00017 -0.00008 0.00081 -0.00223 0.00073 95 4ZZ -0.00024 0.00004 -0.00457 0.00848 -0.00574 96 4XY 0.00004 0.00002 0.00115 -0.00204 -0.00143 97 4XZ 0.00023 0.00032 0.00264 -0.00525 -0.00785 98 4YZ -0.00012 -0.00005 -0.00410 0.00767 -0.00392 99 11 H 1S 0.00073 -0.00083 0.00809 -0.01963 0.02500 100 2S 0.00081 -0.00265 0.01421 -0.02688 0.08200 101 12 H 1S 0.00133 0.00077 0.00810 -0.02346 0.00302 102 2S 0.00150 0.00146 0.01254 -0.02988 -0.00775 103 13 H 1S 0.00002 -0.00716 -0.00753 0.01707 0.03031 104 2S -0.00048 -0.00783 -0.01234 0.02410 0.06562 105 14 H 1S -0.00828 0.01087 0.01338 -0.02791 -0.03270 106 2S -0.00608 0.01062 0.01887 -0.03229 -0.07740 107 15 C 1S -0.00009 -0.00010 0.00031 0.00016 0.00231 108 2S 0.00011 0.00026 -0.00014 0.00011 -0.00529 109 2PX 0.00023 0.00037 -0.00106 0.00104 -0.00790 110 2PY -0.00024 -0.00019 0.00029 -0.00035 0.00363 111 2PZ -0.00014 -0.00024 -0.00089 0.00172 0.00116 112 3S 0.00021 0.00048 -0.00166 -0.00067 -0.01412 113 3PX 0.00011 0.00014 -0.00070 -0.00067 -0.00054 114 3PY -0.00008 0.00011 -0.00010 0.00080 -0.00119 115 3PZ -0.00021 -0.00057 -0.00012 0.00145 0.01062 116 4XX -0.00004 -0.00009 0.00047 -0.00028 0.00260 117 4YY 0.00002 -0.00002 0.00012 -0.00014 0.00035 118 4ZZ 0.00001 0.00009 -0.00034 0.00032 -0.00261 119 4XY -0.00002 0.00010 -0.00036 0.00074 -0.00234 120 4XZ 0.00000 0.00001 0.00011 -0.00015 0.00004 121 4YZ 0.00001 0.00012 -0.00050 0.00078 -0.00242 122 16 H 1S -0.00017 -0.00044 0.00142 -0.00087 0.01077 123 2S -0.00026 -0.00086 0.00191 -0.00083 0.02158 124 17 H 1S 0.00006 0.00038 -0.00145 0.00102 -0.00985 125 2S 0.00017 0.00089 -0.00191 0.00051 -0.01929 126 18 O 1S 0.00007 0.00018 -0.00006 0.00124 -0.00404 127 2S -0.00008 -0.00030 0.00144 -0.00357 0.00922 128 2PX -0.00035 -0.00253 0.00871 -0.01381 0.06019 129 2PY 0.00047 0.00051 -0.00185 0.00158 -0.00861 130 2PZ -0.00009 -0.00235 0.00815 -0.00917 0.05235 131 3S -0.00016 -0.00123 -0.00560 -0.00092 0.01763 132 3PX -0.00017 -0.00240 0.00393 -0.01000 0.05170 133 3PY 0.00034 0.00031 -0.00167 0.00082 -0.00515 134 3PZ -0.00012 -0.00209 0.00724 -0.00761 0.04915 135 4XX 0.00000 0.00014 0.00024 -0.00022 -0.00249 136 4YY 0.00002 0.00005 0.00041 0.00028 -0.00014 137 4ZZ -0.00001 -0.00008 0.00077 -0.00013 0.00221 138 4XY 0.00000 -0.00010 0.00030 -0.00069 0.00263 139 4XZ -0.00002 0.00002 -0.00009 0.00043 -0.00078 140 4YZ -0.00001 -0.00002 0.00035 -0.00059 0.00104 141 19 O 1S 0.00004 0.00002 -0.00022 -0.00083 0.00029 142 2S -0.00009 0.00007 -0.00033 0.00189 -0.00261 143 2PX -0.00051 0.00033 -0.00196 0.01052 -0.00512 144 2PY 0.00026 -0.00006 0.00012 -0.00069 0.00506 145 2PZ -0.00007 -0.00020 -0.00038 0.00618 0.01085 146 3S -0.00022 -0.00067 0.00417 0.00260 0.00465 147 3PX -0.00043 0.00025 -0.00087 0.00950 -0.00800 148 3PY 0.00024 0.00007 -0.00084 -0.00063 0.00069 149 3PZ -0.00015 -0.00008 -0.00100 0.00695 0.00651 150 4XX 0.00002 0.00004 0.00013 -0.00070 0.00054 151 4YY 0.00000 0.00003 -0.00035 0.00001 -0.00039 152 4ZZ -0.00001 0.00008 -0.00059 0.00049 -0.00161 153 4XY 0.00002 -0.00001 -0.00006 -0.00032 -0.00006 154 4XZ 0.00001 -0.00001 0.00001 -0.00012 0.00024 155 4YZ 0.00000 -0.00005 0.00000 -0.00005 0.00046 156 20 C 1S -0.00014 -0.00012 -0.00096 0.00324 -0.00344 157 2S 0.00022 0.00031 0.00309 -0.00397 0.00800 158 2PX 0.00094 0.00042 0.00602 -0.01969 0.00550 159 2PY -0.00027 0.00109 -0.00166 0.00257 -0.02186 160 2PZ 0.00048 -0.00030 0.00542 -0.01606 0.01140 161 3S 0.00100 0.00083 -0.00391 -0.01547 0.01235 162 3PX 0.00051 -0.00006 0.00525 -0.01581 0.01445 163 3PY -0.00015 0.00064 0.00344 -0.00095 -0.00301 164 3PZ 0.00056 -0.00063 0.00095 -0.01383 0.02188 165 4XX -0.00002 -0.00018 -0.00015 0.00009 0.00100 166 4YY 0.00003 0.00004 0.00008 -0.00001 -0.00030 167 4ZZ -0.00004 0.00003 -0.00011 0.00080 -0.00016 168 4XY 0.00000 -0.00028 0.00037 -0.00017 0.00560 169 4XZ 0.00003 -0.00011 0.00016 -0.00052 0.00163 170 4YZ 0.00001 -0.00028 0.00043 -0.00030 0.00505 171 21 H 1S -0.00016 0.00121 -0.00218 0.00570 -0.01888 172 2S -0.00024 0.00070 -0.00428 0.00822 -0.02246 173 22 C 1S -0.00039 -0.00066 -0.00195 0.00260 0.00843 174 2S 0.00088 0.00094 0.00085 -0.01172 -0.01023 175 2PX 0.00048 0.00435 -0.00438 0.00253 -0.10008 176 2PY -0.00018 -0.00114 -0.00057 0.00518 0.02522 177 2PZ -0.00039 0.00363 -0.00771 0.01090 -0.08814 178 3S 0.00036 0.00242 0.01939 -0.00897 -0.03369 179 3PX 0.00043 0.00313 0.00116 -0.00240 -0.06900 180 3PY -0.00057 -0.00124 0.00042 0.00592 0.01878 181 3PZ -0.00028 0.00359 0.00289 0.00280 -0.07194 182 4XX -0.00007 0.00014 -0.00166 0.00291 -0.00639 183 4YY 0.00004 -0.00004 -0.00015 -0.00072 0.00199 184 4ZZ -0.00001 -0.00009 0.00005 -0.00094 0.00300 185 4XY 0.00000 -0.00001 0.00065 -0.00175 0.00232 186 4XZ -0.00003 0.00009 -0.00087 0.00215 -0.00444 187 4YZ 0.00008 0.00002 0.00069 -0.00189 0.00161 188 23 H 1S 0.00068 -0.00058 0.00600 -0.01491 0.02504 189 2S 0.00025 -0.00089 0.00673 -0.01323 0.02735 51 52 53 54 55 51 2PY 0.41151 52 2PZ 0.00391 0.38401 53 3S -0.00351 -0.02807 0.30056 54 3PX -0.01983 0.03218 -0.02129 0.12490 55 3PY 0.13002 -0.01759 0.00562 -0.00626 0.05321 56 3PZ -0.01430 0.17019 -0.02580 0.05273 -0.01515 57 4XX 0.00494 -0.00136 -0.01129 0.00518 0.00167 58 4YY -0.02195 -0.00254 0.00386 -0.00113 -0.00652 59 4ZZ 0.01078 0.00471 -0.00678 -0.00449 0.00330 60 4XY -0.00004 -0.00416 0.00321 0.00319 0.00011 61 4XZ -0.00528 0.00115 -0.00351 -0.00169 -0.00145 62 4YZ -0.00231 0.01081 0.00061 -0.00006 -0.00163 63 6 H 1S -0.26415 -0.02273 0.11235 -0.00496 -0.08410 64 2S -0.24493 -0.02207 0.03320 0.01111 -0.07232 65 7 C 1S 0.00914 0.00490 0.00385 -0.00368 0.00396 66 2S -0.01813 -0.01664 -0.00945 0.00480 -0.00899 67 2PX -0.00361 -0.00160 -0.01296 -0.00201 -0.00018 68 2PY 0.03527 0.03068 0.02809 -0.00941 0.01240 69 2PZ 0.00755 0.02389 -0.00621 -0.01452 -0.02515 70 3S -0.07649 0.00217 -0.01020 0.04239 -0.02365 71 3PX -0.00860 0.00185 -0.00773 0.00407 -0.00202 72 3PY 0.05187 0.01858 0.01838 -0.01155 0.01565 73 3PZ 0.00334 0.01589 -0.00338 -0.01371 -0.01143 74 4XX 0.00085 -0.00002 0.00059 -0.00184 -0.00079 75 4YY 0.00191 0.00052 0.00051 -0.00138 0.00036 76 4ZZ -0.00150 0.00092 -0.00049 0.00226 0.00067 77 4XY -0.00070 -0.00295 -0.00114 -0.00075 -0.00018 78 4XZ -0.00069 0.00231 0.00027 0.00192 -0.00021 79 4YZ 0.00453 0.00723 0.00211 -0.00124 0.00038 80 8 H 1S 0.01109 0.01094 0.01104 -0.00908 -0.00455 81 2S 0.02015 0.01338 0.01062 -0.02204 -0.00341 82 9 H 1S 0.00398 0.02443 -0.00362 0.00076 -0.00945 83 2S 0.01245 0.03385 0.00097 0.00617 -0.00180 84 10 C 1S -0.02954 -0.05186 -0.00158 0.00447 -0.00707 85 2S 0.05543 0.10799 0.01521 -0.01064 0.01663 86 2PX 0.02746 0.08303 0.03856 0.00011 0.00296 87 2PY -0.03147 -0.11032 -0.03617 0.00742 -0.01295 88 2PZ -0.12198 -0.23461 -0.11064 0.03884 -0.01879 89 3S 0.11177 0.08687 0.00026 -0.04853 0.02854 90 3PX 0.01602 0.03736 0.01153 -0.00164 -0.00036 91 3PY 0.00265 -0.05334 -0.00987 0.00131 -0.00474 92 3PZ -0.05769 -0.11719 -0.02320 0.01621 -0.00273 93 4XX -0.00166 -0.00375 -0.00464 0.00411 0.00008 94 4YY -0.00982 -0.00225 -0.00177 0.00125 -0.00342 95 4ZZ 0.00738 0.00104 0.00861 -0.00456 0.00229 96 4XY 0.00103 -0.00361 -0.00249 -0.00119 0.00060 97 4XZ -0.00344 -0.00572 -0.00331 -0.00506 -0.00034 98 4YZ -0.00342 0.00869 0.00612 -0.00155 -0.00277 99 11 H 1S -0.00182 -0.02345 -0.03205 0.01669 0.00583 100 2S -0.01216 -0.02898 -0.04474 0.04622 -0.00375 101 12 H 1S -0.00513 -0.02613 -0.01620 -0.00409 0.00733 102 2S -0.01029 -0.05903 -0.01438 -0.01447 0.00678 103 13 H 1S 0.01512 -0.01497 0.04153 0.02562 0.00660 104 2S 0.03046 -0.02983 0.04888 0.04371 0.01574 105 14 H 1S -0.00423 0.03215 -0.05771 -0.01769 -0.01041 106 2S 0.00138 0.06794 -0.05898 -0.03768 -0.01146 107 15 C 1S -0.00028 0.00028 -0.00426 0.00078 -0.00191 108 2S 0.00125 -0.00036 0.00569 -0.00093 0.00097 109 2PX 0.00130 -0.00106 0.01577 -0.00105 0.00454 110 2PY 0.00068 -0.00186 -0.00790 -0.00266 0.00140 111 2PZ -0.00103 0.00273 0.01036 0.00059 0.00640 112 3S 0.00313 -0.00051 0.00771 -0.00510 0.00323 113 3PX -0.00011 -0.00161 0.00050 0.00104 -0.00155 114 3PY -0.00034 -0.00115 0.00406 -0.00169 0.00206 115 3PZ -0.00170 0.00865 -0.00685 0.00525 -0.00533 116 4XX -0.00032 0.00062 -0.00397 0.00129 -0.00246 117 4YY -0.00024 0.00036 -0.00117 -0.00005 -0.00051 118 4ZZ 0.00051 -0.00089 0.00503 -0.00110 0.00301 119 4XY 0.00068 -0.00100 0.00072 -0.00172 0.00061 120 4XZ 0.00016 0.00005 -0.00051 -0.00014 0.00009 121 4YZ 0.00047 -0.00097 0.00382 -0.00104 0.00135 122 16 H 1S -0.00153 0.00282 -0.01833 0.00437 -0.01006 123 2S -0.00370 0.00567 -0.02968 0.00961 -0.01785 124 17 H 1S 0.00186 -0.00338 0.02156 -0.00374 0.01272 125 2S 0.00327 -0.01359 0.03432 -0.00895 0.02259 126 18 O 1S 0.00016 0.00063 -0.00071 0.00229 -0.00274 127 2S -0.00011 0.00160 0.00712 -0.00370 0.00817 128 2PX -0.01145 0.01992 -0.06008 0.03306 -0.03524 129 2PY -0.00100 -0.00435 0.03807 0.01206 0.00557 130 2PZ -0.01313 0.02774 -0.09371 0.02389 -0.05511 131 3S -0.00057 -0.01790 0.00110 -0.00860 0.00728 132 3PX -0.01067 0.01446 -0.04688 0.02867 -0.02789 133 3PY -0.00136 -0.00723 0.02466 0.00707 0.00348 134 3PZ -0.01411 0.03125 -0.06959 0.02559 -0.04139 135 4XX 0.00102 -0.00083 -0.00102 -0.00167 -0.00027 136 4YY -0.00053 0.00077 0.00234 0.00115 0.00011 137 4ZZ -0.00025 0.00242 0.00015 0.00189 0.00023 138 4XY -0.00048 0.00036 -0.00189 0.00172 -0.00110 139 4XZ 0.00003 -0.00006 -0.00061 -0.00060 -0.00050 140 4YZ 0.00015 0.00079 -0.00343 0.00027 -0.00176 141 19 O 1S -0.00057 -0.00037 0.00478 -0.00034 0.00292 142 2S 0.00159 -0.00241 -0.01174 -0.00062 -0.00710 143 2PX 0.00636 -0.00385 -0.01338 -0.00597 -0.01717 144 2PY -0.00592 0.00207 0.01503 0.01029 0.00351 145 2PZ -0.00505 0.00366 -0.00936 0.00677 -0.01289 146 3S 0.00354 0.01628 -0.02204 0.00577 -0.01075 147 3PX 0.00668 -0.00036 -0.00988 -0.00763 -0.01267 148 3PY -0.00534 -0.00211 0.01202 0.00556 0.00296 149 3PZ -0.00313 0.00012 -0.00806 0.00206 -0.01198 150 4XX -0.00032 -0.00035 -0.00027 0.00061 0.00014 151 4YY 0.00001 -0.00100 -0.00009 -0.00059 -0.00005 152 4ZZ 0.00047 -0.00143 0.00112 -0.00155 0.00034 153 4XY 0.00005 -0.00023 0.00078 -0.00003 0.00066 154 4XZ -0.00009 0.00015 0.00042 0.00039 0.00024 155 4YZ -0.00022 0.00048 -0.00012 0.00021 0.00012 156 20 C 1S 0.00441 -0.00066 -0.00041 -0.00317 -0.00096 157 2S -0.00650 0.00421 -0.00630 0.00580 -0.00158 158 2PX -0.00668 0.00166 0.01557 0.01642 0.02123 159 2PY 0.01610 -0.01216 0.00888 -0.01835 0.00078 160 2PZ -0.00645 0.00572 0.00403 0.02238 0.01481 161 3S -0.04104 -0.01992 -0.00131 0.00670 -0.00009 162 3PX -0.00809 0.01700 0.00105 0.01956 0.01034 163 3PY 0.01500 0.01066 0.00791 0.00142 0.00611 164 3PZ -0.00942 -0.00461 0.00823 0.02257 0.01128 165 4XX 0.00028 0.00082 0.00048 0.00095 0.00073 166 4YY -0.00010 -0.00048 0.00091 0.00000 0.00033 167 4ZZ 0.00084 0.00001 -0.00076 -0.00058 -0.00107 168 4XY -0.00231 0.00325 -0.00075 0.00378 -0.00101 169 4XZ -0.00076 0.00149 0.00094 0.00169 0.00101 170 4YZ -0.00154 0.00330 -0.00172 0.00388 -0.00112 171 21 H 1S 0.00821 -0.01270 0.00327 -0.01992 -0.00385 172 2S 0.01242 -0.02171 0.00517 -0.02252 -0.00368 173 22 C 1S -0.00427 0.00244 0.00479 -0.00166 -0.00191 174 2S 0.00287 -0.00671 0.00188 0.00231 0.00685 175 2PX 0.03474 -0.05648 0.00877 -0.06596 0.01519 176 2PY -0.01767 0.00963 -0.00299 0.01544 -0.00274 177 2PZ 0.02313 -0.05945 0.03431 -0.06247 0.01959 178 3S 0.03754 0.01773 0.00633 -0.00811 0.01662 179 3PX 0.02650 -0.05825 0.01130 -0.04895 0.01405 180 3PY 0.00965 0.01997 -0.00143 0.01366 -0.00007 181 3PZ 0.01845 -0.02545 0.01276 -0.04707 0.01041 182 4XX 0.00236 -0.00506 0.00711 -0.00462 0.00312 183 4YY -0.00233 0.00113 -0.00221 0.00123 -0.00109 184 4ZZ -0.00032 0.00308 -0.00431 0.00195 -0.00251 185 4XY 0.00081 0.00135 0.00026 0.00166 0.00187 186 4XZ 0.00155 -0.00101 0.00173 -0.00304 0.00075 187 4YZ 0.00050 0.00103 0.00001 0.00252 0.00115 188 23 H 1S -0.00207 0.02147 -0.01938 0.02449 -0.00643 189 2S -0.00708 0.02819 -0.02508 0.02492 -0.01125 56 57 58 59 60 56 3PZ 0.09658 57 4XX 0.00075 0.00149 58 4YY -0.00038 -0.00052 0.00186 59 4ZZ -0.00006 0.00007 -0.00073 0.00145 60 4XY -0.00028 0.00000 0.00013 -0.00035 0.00042 61 4XZ -0.00063 0.00001 0.00039 -0.00006 -0.00009 62 4YZ 0.00357 -0.00014 0.00011 0.00004 -0.00027 63 6 H 1S -0.00409 -0.00852 0.01671 -0.00993 0.00154 64 2S 0.00213 -0.00500 0.01588 -0.00874 0.00135 65 7 C 1S 0.00182 0.00030 -0.00148 0.00048 0.00034 66 2S -0.00700 -0.00104 0.00319 -0.00116 -0.00074 67 2PX 0.00415 -0.00016 0.00054 -0.00018 0.00001 68 2PY 0.02231 0.00101 -0.00818 0.00392 0.00174 69 2PZ 0.02493 0.00235 -0.00101 0.00006 0.00056 70 3S 0.01384 -0.00084 0.00541 -0.00338 -0.00077 71 3PX 0.00494 -0.00010 0.00059 -0.00022 0.00018 72 3PY 0.00894 0.00038 -0.00566 0.00313 0.00046 73 3PZ 0.01345 0.00078 0.00002 -0.00023 0.00014 74 4XX -0.00002 0.00012 -0.00023 0.00006 0.00006 75 4YY -0.00118 -0.00021 0.00009 0.00022 -0.00008 76 4ZZ 0.00161 0.00010 -0.00009 -0.00005 0.00001 77 4XY -0.00084 0.00020 0.00003 -0.00017 -0.00002 78 4XZ 0.00237 0.00014 0.00003 -0.00008 -0.00002 79 4YZ 0.00342 -0.00004 -0.00020 0.00002 -0.00012 80 8 H 1S 0.00280 -0.00024 -0.00155 0.00123 0.00019 81 2S -0.00196 -0.00114 -0.00211 0.00239 0.00041 82 9 H 1S 0.02496 0.00137 -0.00100 -0.00013 0.00010 83 2S 0.02864 0.00250 -0.00203 -0.00038 -0.00006 84 10 C 1S -0.00575 0.00165 0.00169 -0.00512 0.00133 85 2S 0.02431 -0.00383 -0.00346 0.00885 -0.00249 86 2PX 0.01549 -0.00730 -0.00096 0.00570 0.00081 87 2PY -0.05082 0.00064 0.00950 -0.00772 -0.00065 88 2PZ -0.09079 0.00544 0.00365 0.00068 0.00406 89 3S -0.00063 -0.00365 -0.00685 0.01172 -0.00382 90 3PX 0.00754 -0.00317 -0.00064 0.00266 0.00043 91 3PY -0.02376 0.00081 0.00362 -0.00391 0.00012 92 3PZ -0.04788 0.00129 0.00257 -0.00033 0.00239 93 4XX 0.00010 0.00055 -0.00029 0.00004 0.00017 94 4YY -0.00015 -0.00011 0.00084 -0.00055 -0.00004 95 4ZZ -0.00148 -0.00043 -0.00039 0.00029 0.00001 96 4XY -0.00104 0.00026 -0.00005 -0.00009 -0.00006 97 4XZ -0.00513 -0.00024 0.00016 0.00052 -0.00012 98 4YZ 0.00415 -0.00030 0.00031 -0.00033 -0.00008 99 11 H 1S 0.00222 0.00458 -0.00286 0.00116 0.00002 100 2S 0.01694 0.00610 -0.00199 -0.00220 0.00147 101 12 H 1S -0.02954 -0.00244 -0.00242 0.00811 0.00105 102 2S -0.04307 -0.00103 -0.00166 0.00534 0.00102 103 13 H 1S -0.01358 0.00034 -0.00257 0.00002 -0.00085 104 2S -0.01523 0.00109 -0.00387 -0.00050 -0.00037 105 14 H 1S 0.00730 0.00307 -0.00535 0.00632 -0.00349 106 2S 0.01283 0.00158 -0.00516 0.00695 -0.00520 107 15 C 1S 0.00078 0.00004 0.00013 0.00003 0.00003 108 2S -0.00391 0.00020 -0.00018 0.00009 0.00003 109 2PX -0.00865 -0.00021 -0.00006 0.00010 0.00012 110 2PY 0.00228 0.00035 -0.00002 -0.00026 0.00017 111 2PZ 0.00420 -0.00101 0.00037 0.00014 0.00013 112 3S -0.00672 0.00069 -0.00020 -0.00002 -0.00016 113 3PX -0.00250 0.00030 0.00012 -0.00010 0.00009 114 3PY -0.00055 -0.00023 0.00008 -0.00009 0.00006 115 3PZ 0.00992 -0.00113 0.00041 0.00050 0.00026 116 4XX 0.00156 0.00006 0.00002 0.00004 0.00004 117 4YY 0.00071 -0.00003 0.00002 0.00002 -0.00003 118 4ZZ -0.00210 -0.00004 -0.00004 -0.00008 -0.00001 119 4XY -0.00133 -0.00015 0.00002 0.00010 0.00001 120 4XZ 0.00040 0.00006 -0.00002 -0.00001 -0.00002 121 4YZ -0.00158 -0.00024 0.00002 0.00009 0.00000 122 16 H 1S 0.00827 0.00012 0.00009 0.00020 0.00012 123 2S 0.01474 -0.00027 0.00042 0.00041 0.00035 124 17 H 1S -0.00670 -0.00017 -0.00012 -0.00023 0.00000 125 2S -0.01661 0.00052 -0.00042 -0.00083 -0.00028 126 18 O 1S -0.00410 0.00035 0.00017 0.00016 -0.00005 127 2S 0.00912 -0.00046 -0.00051 -0.00055 0.00017 128 2PX 0.03602 0.00293 -0.00016 -0.00088 0.00094 129 2PY -0.01762 -0.00032 0.00000 -0.00001 0.00031 130 2PZ 0.04419 0.00201 0.00057 0.00045 -0.00014 131 3S 0.00834 -0.00246 0.00011 0.00027 0.00047 132 3PX 0.02875 0.00148 0.00020 -0.00035 0.00083 133 3PY -0.01326 -0.00033 0.00005 0.00008 0.00030 134 3PZ 0.04030 0.00128 0.00055 0.00015 0.00014 135 4XX -0.00089 0.00033 -0.00011 -0.00007 -0.00008 136 4YY -0.00071 -0.00001 0.00002 -0.00005 0.00002 137 4ZZ 0.00145 -0.00001 -0.00003 -0.00002 0.00004 138 4XY 0.00119 0.00010 0.00001 -0.00005 0.00003 139 4XZ -0.00008 0.00002 0.00003 0.00000 -0.00003 140 4YZ 0.00115 0.00021 -0.00004 0.00000 -0.00003 141 19 O 1S -0.00037 0.00005 -0.00013 -0.00024 -0.00001 142 2S -0.00261 0.00009 0.00025 0.00047 0.00007 143 2PX -0.00465 -0.00284 0.00074 0.00252 0.00087 144 2PY 0.00626 -0.00057 0.00051 -0.00016 -0.00024 145 2PZ 0.01133 -0.00300 0.00126 0.00185 0.00054 146 3S 0.01415 -0.00127 0.00029 0.00152 -0.00019 147 3PX -0.00164 -0.00285 0.00057 0.00228 0.00059 148 3PY 0.00119 -0.00037 0.00046 -0.00020 -0.00018 149 3PZ 0.00636 -0.00270 0.00101 0.00155 0.00056 150 4XX -0.00022 0.00027 -0.00002 -0.00012 -0.00002 151 4YY -0.00109 0.00006 -0.00002 -0.00004 0.00003 152 4ZZ -0.00116 -0.00011 -0.00001 0.00003 0.00002 153 4XY -0.00012 0.00012 -0.00005 -0.00008 -0.00001 154 4XZ 0.00009 0.00002 -0.00001 -0.00002 0.00000 155 4YZ 0.00030 -0.00002 0.00000 -0.00004 -0.00001 156 20 C 1S -0.00133 -0.00050 -0.00011 0.00057 0.00027 157 2S 0.00433 0.00121 0.00040 -0.00090 -0.00041 158 2PX 0.00019 0.00642 -0.00097 -0.00319 -0.00142 159 2PY -0.01979 0.00218 -0.00126 -0.00002 0.00057 160 2PZ -0.00082 0.00550 -0.00060 -0.00255 -0.00099 161 3S -0.00729 0.00314 0.00159 -0.00306 -0.00029 162 3PX 0.00996 0.00457 -0.00070 -0.00203 -0.00087 163 3PY -0.00096 0.00246 -0.00134 -0.00063 0.00000 164 3PZ -0.00260 0.00448 -0.00045 -0.00256 -0.00032 165 4XX 0.00043 0.00002 -0.00003 -0.00003 0.00001 166 4YY -0.00014 0.00001 0.00000 -0.00004 -0.00002 167 4ZZ -0.00012 -0.00011 0.00000 0.00012 0.00007 168 4XY 0.00331 -0.00023 0.00013 -0.00002 0.00010 169 4XZ 0.00148 0.00002 0.00001 -0.00009 -0.00005 170 4YZ 0.00305 -0.00021 0.00009 0.00009 0.00009 171 21 H 1S -0.01165 -0.00039 -0.00023 0.00048 0.00024 172 2S -0.01652 -0.00120 -0.00023 0.00102 0.00025 173 22 C 1S 0.00395 -0.00149 0.00012 -0.00031 0.00016 174 2S -0.00721 0.00264 -0.00134 -0.00051 -0.00064 175 2PX -0.05403 0.00496 -0.00229 -0.00005 -0.00256 176 2PY 0.01962 -0.00346 0.00230 -0.00012 -0.00040 177 2PZ -0.05024 0.00291 -0.00079 -0.00138 -0.00185 178 3S -0.00658 0.00471 -0.00364 -0.00023 -0.00142 179 3PX -0.04816 0.00307 -0.00184 0.00014 -0.00135 180 3PY 0.01789 -0.00193 -0.00001 0.00089 -0.00003 181 3PZ -0.03221 0.00247 -0.00113 -0.00026 -0.00168 182 4XX -0.00457 -0.00044 0.00003 0.00011 0.00002 183 4YY 0.00142 0.00004 0.00015 -0.00007 -0.00001 184 4ZZ 0.00257 0.00018 -0.00003 0.00003 0.00004 185 4XY 0.00108 0.00037 -0.00013 -0.00018 -0.00002 186 4XZ -0.00144 -0.00023 0.00003 0.00010 -0.00009 187 4YZ -0.00021 0.00043 -0.00015 -0.00011 -0.00003 188 23 H 1S 0.01186 0.00237 -0.00130 0.00016 0.00041 189 2S 0.01826 0.00128 -0.00061 0.00053 0.00025 61 62 63 64 65 61 4XZ 0.00069 62 4YZ 0.00008 0.00065 63 6 H 1S 0.00194 0.00171 0.21713 64 2S 0.00309 0.00105 0.17586 0.16496 65 7 C 1S -0.00008 -0.00111 -0.00717 -0.00907 2.05092 66 2S 0.00025 0.00199 0.01458 0.01876 -0.05341 67 2PX -0.00082 0.00033 0.00152 0.00485 0.00089 68 2PY -0.00099 -0.00725 -0.03618 -0.06044 -0.00199 69 2PZ 0.00056 -0.00108 -0.00436 -0.01996 -0.00339 70 3S 0.00033 0.00250 0.04598 0.05206 -0.18586 71 3PX -0.00058 0.00018 0.00396 0.00611 0.00226 72 3PY -0.00110 -0.00318 -0.03698 -0.04914 0.00044 73 3PZ 0.00060 -0.00055 -0.00021 -0.00660 -0.00163 74 4XX 0.00005 -0.00021 -0.00081 -0.00228 -0.01787 75 4YY -0.00008 0.00034 -0.00011 0.00023 -0.01551 76 4ZZ -0.00003 -0.00021 -0.00002 0.00044 -0.01630 77 4XY -0.00028 -0.00007 0.00029 0.00036 0.00055 78 4XZ 0.00001 -0.00004 0.00020 0.00044 -0.00049 79 4YZ -0.00009 0.00018 -0.00198 -0.00306 -0.00140 80 8 H 1S 0.00082 -0.00098 -0.00724 -0.01829 -0.05307 81 2S 0.00093 -0.00075 -0.01154 -0.02512 -0.00471 82 9 H 1S -0.00069 -0.00105 -0.00529 -0.01306 -0.05287 83 2S -0.00099 -0.00117 -0.01224 -0.01808 -0.00700 84 10 C 1S 0.00200 -0.00340 0.01166 0.01409 0.01015 85 2S -0.00368 0.00663 -0.02374 -0.02635 -0.01941 86 2PX 0.00911 0.00319 -0.00669 -0.01509 -0.00026 87 2PY 0.00272 0.00440 0.03132 0.05914 -0.06234 88 2PZ 0.00359 -0.00853 0.03240 0.06670 0.00366 89 3S -0.00373 0.00654 -0.06427 -0.06878 0.00627 90 3PX 0.00421 0.00139 -0.00613 -0.00962 -0.00051 91 3PY 0.00107 0.00183 0.00753 0.01768 -0.01398 92 3PZ 0.00117 -0.00426 0.02545 0.03803 0.00321 93 4XX -0.00026 -0.00039 -0.00156 -0.00043 0.00206 94 4YY 0.00019 0.00020 0.00649 0.00718 -0.00682 95 4ZZ 0.00011 -0.00009 -0.00182 -0.00457 0.00208 96 4XY -0.00038 -0.00013 -0.00121 -0.00058 -0.00001 97 4XZ 0.00062 -0.00011 0.00093 0.00158 0.00011 98 4YZ -0.00002 0.00031 0.00479 0.00206 -0.00032 99 11 H 1S -0.00707 -0.00220 -0.01340 -0.00728 0.00761 100 2S -0.00574 -0.00328 -0.01059 -0.00004 0.00792 101 12 H 1S 0.00401 -0.00144 -0.00897 -0.00497 0.00840 102 2S 0.00503 -0.00280 -0.00567 -0.00227 0.01010 103 13 H 1S -0.00030 0.00058 -0.00941 -0.02008 -0.00710 104 2S -0.00117 0.00017 -0.01833 -0.02682 -0.00909 105 14 H 1S -0.00387 0.00210 -0.02289 -0.02758 -0.00090 106 2S -0.00176 0.00393 -0.02724 -0.03410 -0.00047 107 15 C 1S -0.00016 -0.00007 0.00003 0.00032 -0.00065 108 2S 0.00059 0.00011 -0.00057 -0.00250 0.00156 109 2PX 0.00040 0.00005 0.00048 -0.00236 0.00189 110 2PY -0.00029 -0.00002 -0.00079 0.00310 -0.00001 111 2PZ -0.00018 0.00016 0.00233 0.00527 0.00280 112 3S 0.00112 0.00013 -0.00148 -0.00318 0.00356 113 3PX 0.00002 0.00009 0.00031 -0.00078 -0.00052 114 3PY -0.00014 0.00004 0.00086 0.00100 -0.00086 115 3PZ -0.00024 0.00028 0.00146 0.00219 0.00189 116 4XX -0.00007 0.00002 -0.00016 -0.00032 -0.00032 117 4YY 0.00003 0.00000 0.00008 0.00021 -0.00006 118 4ZZ 0.00000 -0.00001 0.00006 0.00022 0.00026 119 4XY -0.00004 0.00001 0.00003 -0.00011 0.00015 120 4XZ 0.00002 0.00000 -0.00021 0.00000 -0.00001 121 4YZ -0.00009 0.00001 0.00029 -0.00036 0.00031 122 16 H 1S -0.00031 0.00004 -0.00049 -0.00051 -0.00148 123 2S -0.00087 0.00012 0.00055 0.00036 -0.00291 124 17 H 1S 0.00017 -0.00002 0.00045 0.00163 0.00270 125 2S 0.00005 -0.00029 0.00001 0.00217 -0.00011 126 18 O 1S 0.00011 0.00000 0.00030 -0.00252 0.00035 127 2S -0.00025 0.00013 -0.00116 0.00539 -0.00036 128 2PX 0.00017 0.00009 -0.00313 0.00054 -0.00404 129 2PY -0.00046 -0.00005 0.00246 -0.00902 0.00108 130 2PZ 0.00175 0.00007 -0.00082 -0.00038 -0.00486 131 3S -0.00070 -0.00070 0.00162 0.01044 -0.00302 132 3PX -0.00011 -0.00009 -0.00071 0.00213 -0.00391 133 3PY -0.00019 -0.00017 0.00216 -0.00530 0.00036 134 3PZ 0.00076 0.00036 0.00107 0.00269 -0.00479 135 4XX 0.00020 0.00001 -0.00078 -0.00088 0.00039 136 4YY -0.00001 0.00004 0.00045 -0.00030 0.00020 137 4ZZ -0.00007 0.00006 -0.00011 0.00018 0.00013 138 4XY -0.00002 -0.00002 -0.00008 0.00009 -0.00012 139 4XZ -0.00005 0.00000 0.00013 -0.00014 0.00004 140 4YZ 0.00017 0.00002 -0.00054 -0.00048 -0.00012 141 19 O 1S 0.00001 -0.00001 0.00027 0.00064 -0.00055 142 2S 0.00013 -0.00003 -0.00065 -0.00182 0.00228 143 2PX -0.00148 0.00036 0.00042 -0.00851 0.00379 144 2PY -0.00050 0.00001 0.00413 0.00308 0.00113 145 2PZ -0.00179 0.00037 0.00615 0.00135 0.00311 146 3S -0.00050 0.00001 -0.00284 -0.00272 -0.00116 147 3PX -0.00134 0.00031 0.00000 -0.00713 0.00096 148 3PY -0.00030 -0.00001 0.00402 0.00308 0.00085 149 3PZ -0.00155 0.00032 0.00529 0.00041 0.00116 150 4XX 0.00009 0.00000 -0.00014 0.00008 0.00046 151 4YY 0.00004 -0.00001 0.00004 -0.00003 0.00040 152 4ZZ -0.00003 0.00001 0.00006 -0.00024 0.00021 153 4XY 0.00007 -0.00001 -0.00017 0.00002 -0.00008 154 4XZ 0.00001 0.00000 0.00000 0.00006 -0.00030 155 4YZ -0.00002 -0.00002 0.00008 0.00028 -0.00031 156 20 C 1S -0.00026 0.00015 -0.00154 -0.00261 -0.00160 157 2S 0.00034 -0.00011 0.00205 0.00376 0.00232 158 2PX 0.00302 -0.00055 -0.00479 0.00463 0.00601 159 2PY 0.00108 0.00046 -0.00969 -0.01642 0.00138 160 2PZ 0.00228 -0.00052 -0.00401 0.00637 0.00522 161 3S 0.00172 -0.00054 0.02036 0.02620 0.00607 162 3PX 0.00155 -0.00013 -0.00386 0.00367 0.00470 163 3PY 0.00054 0.00041 -0.01136 -0.01245 0.00098 164 3PZ 0.00176 -0.00045 -0.00077 0.00669 0.00664 165 4XX 0.00002 -0.00004 -0.00022 0.00028 -0.00063 166 4YY 0.00003 -0.00001 0.00017 0.00015 0.00003 167 4ZZ -0.00008 0.00007 -0.00023 -0.00083 -0.00062 168 4XY -0.00023 0.00004 0.00116 0.00147 -0.00037 169 4XZ -0.00002 0.00000 0.00024 0.00089 -0.00066 170 4YZ -0.00015 0.00002 0.00057 0.00104 -0.00023 171 21 H 1S -0.00001 0.00028 -0.00202 -0.00894 0.00045 172 2S -0.00013 0.00010 -0.00285 -0.01063 0.00047 173 22 C 1S -0.00082 0.00007 0.00408 0.00291 -0.00135 174 2S 0.00233 -0.00042 -0.00633 -0.00296 0.00251 175 2PX 0.00541 -0.00117 -0.01726 -0.02259 0.00749 176 2PY -0.00262 -0.00041 0.01446 0.01731 -0.00026 177 2PZ 0.00200 -0.00099 -0.00486 -0.01181 0.00676 178 3S 0.00285 0.00038 -0.02948 -0.02845 0.00525 179 3PX 0.00369 -0.00132 -0.01402 -0.01789 0.00501 180 3PY -0.00203 0.00012 -0.00484 -0.00476 -0.00098 181 3PZ 0.00204 0.00000 -0.00815 -0.01338 0.00473 182 4XX -0.00022 -0.00008 0.00033 -0.00067 0.00003 183 4YY 0.00004 0.00001 0.00113 0.00161 -0.00008 184 4ZZ 0.00003 0.00010 -0.00055 -0.00050 -0.00049 185 4XY 0.00006 0.00001 -0.00137 -0.00017 0.00020 186 4XZ -0.00003 0.00000 0.00012 -0.00045 0.00000 187 4YZ 0.00023 -0.00001 -0.00127 -0.00062 0.00011 188 23 H 1S 0.00177 0.00041 -0.00804 -0.00415 -0.00132 189 2S 0.00071 0.00067 -0.00434 -0.00115 -0.00232 66 67 68 69 70 66 2S 0.30682 67 2PX -0.00094 0.41188 68 2PY 0.00121 -0.00498 0.38124 69 2PZ 0.00249 0.00312 0.00574 0.38896 70 3S 0.27976 0.00647 -0.00792 -0.02478 0.30209 71 3PX -0.00384 0.18594 -0.00355 -0.00071 0.00138 72 3PY 0.00253 0.00076 0.17352 0.00965 -0.00728 73 3PZ 0.00937 -0.00744 0.00608 0.17988 -0.00699 74 4XX 0.00019 -0.01071 0.01029 0.01117 -0.00035 75 4YY -0.00514 -0.00055 -0.01508 -0.00104 -0.00514 76 4ZZ -0.00351 0.01051 0.00820 -0.00580 -0.00015 77 4XY -0.00106 0.01581 -0.00029 0.00039 -0.00117 78 4XZ 0.00110 0.01497 -0.00054 0.01185 0.00235 79 4YZ 0.00268 -0.00004 0.00067 0.01284 0.00250 80 8 H 1S 0.10305 -0.24405 0.09280 0.06762 0.08095 81 2S 0.02008 -0.21324 0.07579 0.05585 -0.00679 82 9 H 1S 0.10195 0.18030 0.08042 0.17915 0.09108 83 2S 0.02105 0.16498 0.06618 0.15931 0.01901 84 10 C 1S -0.01941 -0.00027 0.06233 0.00370 0.00627 85 2S 0.03034 0.00113 -0.12842 -0.00772 0.00956 86 2PX 0.00112 -0.00075 0.00200 -0.00492 -0.00447 87 2PY 0.12842 -0.00194 -0.31488 -0.00222 0.12579 88 2PZ -0.00764 -0.00493 0.00201 0.00696 -0.00421 89 3S 0.00956 -0.00443 -0.12579 -0.00429 -0.03255 90 3PX 0.00149 -0.00514 0.00286 0.00110 -0.00253 91 3PY 0.04159 -0.00012 -0.14639 0.01474 0.03364 92 3PZ -0.00961 0.00072 -0.00212 -0.00676 -0.00815 93 4XX -0.00506 0.00023 0.00708 0.00044 -0.00420 94 4YY 0.01180 0.00037 -0.00827 0.00045 0.01297 95 4ZZ -0.00477 -0.00063 0.00813 0.00083 -0.00656 96 4XY 0.00002 0.01155 -0.00033 0.00029 -0.00016 97 4XZ -0.00018 -0.00063 -0.00060 -0.00059 -0.00163 98 4YZ 0.00031 0.00043 0.00006 0.01048 0.00039 99 11 H 1S -0.02000 0.02272 0.02939 -0.00277 -0.01940 100 2S -0.01755 0.04407 0.05181 -0.00221 -0.00379 101 12 H 1S -0.02008 -0.01885 0.02735 -0.01613 -0.03336 102 2S -0.02084 -0.03502 0.05263 -0.02227 -0.03230 103 13 H 1S 0.01561 0.01135 0.01107 -0.03375 0.04176 104 2S 0.02151 0.02679 0.01595 -0.06649 0.05146 105 14 H 1S 0.00147 -0.00009 -0.00103 -0.00298 0.00353 106 2S -0.00004 -0.00382 -0.00098 0.00410 -0.00169 107 15 C 1S 0.00136 -0.00329 0.00005 0.00042 0.00215 108 2S -0.00372 0.00906 0.00032 -0.00082 -0.00211 109 2PX -0.00416 0.00785 0.00096 -0.00237 -0.00321 110 2PY -0.00040 0.00184 0.00005 -0.00246 0.00570 111 2PZ -0.00422 0.01832 -0.00432 -0.00496 -0.01750 112 3S -0.00478 0.01117 -0.00019 -0.00239 -0.00294 113 3PX 0.00167 -0.00735 -0.00475 -0.00092 0.00223 114 3PY 0.00110 -0.00496 0.00071 -0.00067 0.00042 115 3PZ -0.00206 0.01917 -0.00415 -0.00710 -0.00571 116 4XX 0.00025 -0.00064 -0.00036 0.00001 0.00118 117 4YY 0.00027 -0.00022 -0.00026 -0.00012 -0.00037 118 4ZZ -0.00041 0.00038 0.00035 -0.00005 -0.00068 119 4XY -0.00060 0.00009 -0.00014 0.00029 -0.00087 120 4XZ 0.00004 -0.00050 0.00006 -0.00002 -0.00078 121 4YZ -0.00062 0.00027 -0.00019 0.00046 -0.00189 122 16 H 1S 0.00242 -0.00372 -0.00104 0.00045 0.00558 123 2S 0.00563 -0.00933 -0.00522 -0.00187 0.00914 124 17 H 1S -0.00472 0.00803 0.00102 -0.00060 -0.01210 125 2S -0.00129 -0.01068 0.00203 0.00672 -0.00944 126 18 O 1S -0.00090 0.00001 0.00021 0.00074 -0.00140 127 2S 0.00121 -0.00059 -0.00148 -0.00001 0.00520 128 2PX 0.00893 0.00209 0.00086 -0.00993 0.02581 129 2PY -0.00204 0.00350 0.00314 0.00004 -0.00372 130 2PZ 0.01104 -0.00418 -0.00132 -0.00778 0.01643 131 3S 0.00783 0.00133 0.00365 -0.01230 0.00764 132 3PX 0.00955 0.00212 0.00074 -0.01198 0.02369 133 3PY -0.00119 0.00402 0.00359 -0.00176 -0.00327 134 3PZ 0.00936 -0.00349 -0.00254 -0.00681 0.01703 135 4XX -0.00038 -0.00086 -0.00007 0.00102 -0.00092 136 4YY -0.00039 0.00015 -0.00010 0.00069 -0.00005 137 4ZZ 0.00006 0.00014 -0.00042 -0.00005 0.00064 138 4XY 0.00032 0.00016 -0.00007 -0.00049 0.00066 139 4XZ -0.00003 -0.00017 0.00007 0.00004 -0.00026 140 4YZ 0.00006 0.00007 -0.00019 0.00002 0.00011 141 19 O 1S 0.00098 -0.00447 0.00124 -0.00164 0.00838 142 2S -0.00251 0.00960 -0.00339 0.00098 -0.01856 143 2PX -0.01216 0.01821 -0.00614 0.00592 -0.01248 144 2PY 0.00119 0.00504 -0.00451 -0.00075 -0.03108 145 2PZ -0.00877 0.02212 -0.00844 -0.00283 -0.02061 146 3S -0.00488 0.02701 -0.00436 0.01800 -0.02750 147 3PX -0.00699 0.01209 -0.00447 0.00652 -0.00873 148 3PY 0.00248 -0.00200 -0.00334 -0.00534 -0.01879 149 3PZ -0.00346 0.01266 -0.00583 -0.00687 -0.01343 150 4XX -0.00072 0.00019 -0.00039 0.00000 -0.00045 151 4YY -0.00042 0.00023 0.00003 -0.00064 0.00149 152 4ZZ 0.00056 -0.00143 0.00010 -0.00159 -0.00029 153 4XY 0.00060 -0.00078 0.00045 -0.00066 0.00034 154 4XZ 0.00048 -0.00179 0.00033 -0.00045 0.00070 155 4YZ 0.00067 -0.00146 0.00046 0.00005 0.00141 156 20 C 1S 0.00237 -0.00275 -0.00037 -0.00220 0.00256 157 2S -0.00724 0.00839 -0.00112 0.01168 -0.00750 158 2PX -0.01600 0.01449 0.00147 0.01971 -0.01138 159 2PY -0.00410 0.00284 0.00184 0.00129 0.00176 160 2PZ -0.01807 0.01389 -0.00170 0.01866 -0.00092 161 3S -0.00125 0.00167 0.00815 -0.01869 0.00817 162 3PX -0.01726 0.02394 0.00041 0.03176 -0.00616 163 3PY -0.01047 0.00750 -0.00133 0.02067 -0.01294 164 3PZ -0.00698 0.00779 0.00014 0.00121 0.00616 165 4XX 0.00056 -0.00092 -0.00003 -0.00036 0.00265 166 4YY -0.00028 0.00017 -0.00039 0.00087 -0.00173 167 4ZZ 0.00051 -0.00050 -0.00048 -0.00155 0.00032 168 4XY 0.00055 0.00007 -0.00037 -0.00068 0.00252 169 4XZ 0.00101 -0.00114 0.00007 -0.00209 0.00127 170 4YZ 0.00046 0.00049 -0.00025 -0.00104 0.00140 171 21 H 1S 0.00109 -0.00161 0.00109 -0.00104 -0.00628 172 2S 0.00573 -0.00506 -0.00097 -0.00804 -0.00089 173 22 C 1S 0.00331 -0.00010 -0.00131 -0.00447 0.00485 174 2S -0.00446 0.00034 0.00181 0.00621 -0.00904 175 2PX -0.01643 -0.00553 0.00834 0.02318 -0.04196 176 2PY 0.00226 0.00294 -0.00296 0.00041 -0.00884 177 2PZ -0.01384 -0.00340 0.00670 0.01782 -0.03616 178 3S -0.02179 0.00054 0.00377 0.04390 -0.04201 179 3PX -0.00780 -0.01195 0.01242 0.01017 -0.02842 180 3PY -0.00159 0.00919 -0.00420 0.00922 -0.00533 181 3PZ -0.01517 -0.00204 0.00046 0.02308 -0.03141 182 4XX 0.00002 0.00010 0.00020 -0.00037 -0.00109 183 4YY 0.00002 0.00039 -0.00053 0.00052 0.00031 184 4ZZ 0.00104 -0.00049 -0.00051 -0.00123 0.00204 185 4XY -0.00070 0.00069 -0.00008 0.00080 -0.00001 186 4XZ 0.00019 -0.00064 0.00001 -0.00047 -0.00124 187 4YZ -0.00086 0.00045 -0.00028 0.00108 0.00020 188 23 H 1S 0.00099 0.00111 -0.00171 -0.00124 0.01425 189 2S 0.00125 0.00626 -0.00757 -0.00091 0.01825 71 72 73 74 75 71 3PX 0.08584 72 3PY -0.00186 0.08588 73 3PZ -0.00654 0.00766 0.09074 74 4XX -0.00491 0.00456 0.00529 0.00113 75 4YY -0.00019 -0.00601 -0.00087 -0.00033 0.00121 76 4ZZ 0.00477 0.00319 -0.00239 -0.00017 -0.00033 77 4XY 0.00724 0.00004 -0.00023 -0.00040 0.00003 78 4XZ 0.00666 0.00025 0.00508 -0.00023 -0.00007 79 4YZ -0.00017 0.00091 0.00612 0.00042 -0.00025 80 8 H 1S -0.11186 0.04138 0.03918 0.01149 -0.00487 81 2S -0.09432 0.02997 0.02568 0.01043 -0.00282 82 9 H 1S 0.07909 0.04178 0.08294 0.00244 -0.00576 83 2S 0.07323 0.03398 0.07121 0.00132 -0.00435 84 10 C 1S -0.00051 0.01397 0.00322 0.00206 -0.00683 85 2S 0.00149 -0.04158 -0.00964 -0.00506 0.01180 86 2PX -0.00515 0.00015 0.00074 0.00024 0.00037 87 2PY -0.00284 -0.14639 0.00203 -0.00708 0.00827 88 2PZ 0.00109 -0.01483 -0.00677 0.00043 0.00047 89 3S -0.00252 -0.03364 -0.00817 -0.00421 0.01297 90 3PX -0.00533 0.00181 0.00276 0.00048 0.00018 91 3PY -0.00180 -0.06475 0.00904 -0.00296 0.00461 92 3PZ 0.00275 -0.00908 -0.00863 -0.00045 0.00072 93 4XX 0.00048 0.00296 -0.00045 0.00013 -0.00014 94 4YY 0.00018 -0.00461 0.00071 -0.00014 -0.00006 95 4ZZ -0.00073 0.00444 0.00072 0.00028 -0.00018 96 4XY 0.00535 0.00021 -0.00024 -0.00031 0.00002 97 4XZ -0.00063 -0.00052 -0.00016 0.00004 0.00013 98 4YZ 0.00012 0.00009 0.00526 0.00030 -0.00010 99 11 H 1S 0.01473 0.01811 -0.00845 -0.00095 0.00174 100 2S 0.02328 0.02464 -0.00581 -0.00070 -0.00149 101 12 H 1S -0.00938 0.01272 -0.01224 0.00038 0.00276 102 2S -0.01824 0.02123 -0.01140 0.00188 -0.00031 103 13 H 1S 0.00461 0.01305 -0.02990 -0.00119 0.00008 104 2S 0.01218 0.01572 -0.04621 -0.00276 -0.00016 105 14 H 1S -0.00131 0.00022 -0.00070 0.00044 -0.00008 106 2S -0.00384 0.00067 0.00421 0.00114 -0.00033 107 15 C 1S -0.00092 0.00061 -0.00086 -0.00002 0.00007 108 2S 0.00274 -0.00100 0.00004 -0.00013 -0.00026 109 2PX 0.00252 -0.00027 0.00164 0.00008 -0.00029 110 2PY 0.00021 -0.00102 -0.00025 -0.00010 0.00006 111 2PZ 0.00966 -0.00547 0.00069 -0.00011 0.00016 112 3S 0.00370 -0.00052 0.00040 -0.00031 -0.00036 113 3PX -0.00300 -0.00296 -0.00092 0.00023 0.00004 114 3PY 0.00015 -0.00061 -0.00171 0.00022 0.00001 115 3PZ 0.01055 -0.00459 -0.00645 -0.00043 0.00024 116 4XX 0.00002 -0.00041 -0.00132 0.00004 0.00000 117 4YY 0.00006 -0.00036 -0.00059 -0.00002 0.00003 118 4ZZ -0.00030 0.00068 0.00184 -0.00001 -0.00002 119 4XY 0.00002 -0.00095 -0.00079 0.00006 0.00003 120 4XZ -0.00006 -0.00017 -0.00014 0.00002 0.00000 121 4YZ 0.00109 -0.00100 -0.00153 0.00005 0.00004 122 16 H 1S -0.00050 -0.00113 -0.00515 0.00001 0.00012 123 2S -0.00122 -0.00426 -0.01009 0.00014 0.00038 124 17 H 1S 0.00231 -0.00034 0.00659 0.00011 -0.00020 125 2S -0.00804 0.00286 0.01558 0.00053 -0.00023 126 18 O 1S -0.00066 0.00031 0.00119 0.00004 -0.00004 127 2S 0.00116 -0.00170 -0.00312 -0.00018 0.00000 128 2PX 0.00458 0.00795 -0.00208 -0.00035 -0.00056 129 2PY 0.01138 0.00147 -0.00663 -0.00002 -0.00024 130 2PZ -0.00982 0.00789 0.00188 -0.00015 -0.00030 131 3S 0.00273 0.00056 -0.01042 -0.00035 0.00020 132 3PX 0.00319 0.00613 -0.00364 -0.00055 -0.00032 133 3PY 0.00885 0.00121 -0.00584 0.00000 -0.00020 134 3PZ -0.00547 0.00420 -0.00022 -0.00026 -0.00007 135 4XX -0.00070 0.00017 0.00061 0.00007 -0.00005 136 4YY 0.00042 -0.00011 0.00010 0.00001 -0.00003 137 4ZZ 0.00017 -0.00045 0.00006 -0.00005 0.00001 138 4XY 0.00030 0.00028 -0.00015 -0.00001 -0.00001 139 4XZ -0.00021 0.00025 0.00019 0.00001 0.00001 140 4YZ -0.00039 0.00016 0.00026 0.00000 -0.00005 141 19 O 1S -0.00231 0.00265 0.00095 0.00014 -0.00007 142 2S 0.00415 -0.00504 -0.00118 -0.00029 0.00012 143 2PX 0.01345 -0.01905 -0.02777 0.00093 0.00022 144 2PY 0.01807 -0.00891 -0.01361 -0.00024 0.00054 145 2PZ 0.03043 -0.03007 -0.04825 0.00025 0.00078 146 3S 0.01420 -0.00734 0.00315 -0.00059 0.00044 147 3PX 0.01045 -0.01350 -0.01962 0.00078 0.00045 148 3PY 0.00957 -0.00609 -0.01098 -0.00013 0.00037 149 3PZ 0.01983 -0.02005 -0.03604 0.00032 0.00083 150 4XX 0.00034 -0.00079 -0.00089 -0.00003 -0.00008 151 4YY -0.00081 0.00050 0.00054 -0.00002 -0.00001 152 4ZZ -0.00048 0.00047 -0.00017 0.00005 0.00006 153 4XY -0.00029 0.00084 0.00070 -0.00005 -0.00001 154 4XZ -0.00073 -0.00010 -0.00054 0.00002 -0.00002 155 4YZ -0.00148 0.00138 0.00194 0.00000 0.00001 156 20 C 1S -0.00447 -0.00152 -0.00311 -0.00041 0.00002 157 2S 0.00431 -0.00069 0.00600 0.00046 -0.00044 158 2PX 0.01165 -0.00822 0.00176 -0.00105 -0.00241 159 2PY 0.00524 0.00236 -0.00099 0.00006 -0.00090 160 2PZ -0.00416 -0.00976 0.00683 -0.00134 -0.00246 161 3S 0.00074 0.00023 -0.00598 0.00009 -0.00193 162 3PX 0.01150 -0.00630 0.01039 -0.00074 -0.00187 163 3PY 0.00524 -0.00020 0.00827 0.00012 -0.00015 164 3PZ 0.00038 -0.00481 -0.00123 -0.00114 -0.00175 165 4XX -0.00163 0.00103 0.00221 -0.00015 -0.00006 166 4YY 0.00055 -0.00030 -0.00003 0.00004 0.00009 167 4ZZ 0.00056 -0.00096 -0.00250 0.00005 0.00005 168 4XY 0.00074 -0.00040 -0.00078 -0.00009 0.00006 169 4XZ -0.00019 0.00011 -0.00054 -0.00012 -0.00001 170 4YZ 0.00029 -0.00086 -0.00120 -0.00013 0.00004 171 21 H 1S 0.00654 0.00366 -0.00272 0.00098 0.00039 172 2S 0.00371 0.00288 -0.00759 0.00068 0.00064 173 22 C 1S 0.00199 0.00085 -0.00127 -0.00017 0.00005 174 2S -0.00102 -0.00100 0.00195 0.00043 -0.00014 175 2PX -0.01623 0.00750 0.01815 0.00142 -0.00112 176 2PY 0.00246 -0.00146 0.00013 0.00011 0.00098 177 2PZ -0.00601 0.01048 0.01476 0.00137 -0.00090 178 3S -0.00318 0.00213 0.02035 0.00139 0.00026 179 3PX -0.01262 0.00969 0.00942 0.00147 -0.00078 180 3PY 0.00702 -0.00078 0.00151 -0.00037 0.00090 181 3PZ -0.00618 0.00395 0.01532 0.00129 -0.00035 182 4XX 0.00047 0.00025 -0.00021 0.00000 0.00006 183 4YY -0.00016 -0.00050 0.00046 0.00000 -0.00001 184 4ZZ -0.00013 -0.00008 -0.00077 -0.00004 -0.00001 185 4XY 0.00060 -0.00040 0.00015 -0.00007 -0.00012 186 4XZ -0.00079 0.00020 0.00019 0.00003 0.00006 187 4YZ -0.00027 -0.00075 0.00030 -0.00007 -0.00013 188 23 H 1S -0.00070 -0.00473 -0.00306 -0.00050 -0.00037 189 2S 0.00230 -0.00674 -0.00338 -0.00091 -0.00020 76 77 78 79 80 76 4ZZ 0.00105 77 4XY 0.00038 0.00096 78 4XZ 0.00033 0.00054 0.00130 79 4YZ -0.00018 -0.00004 0.00042 0.00091 80 8 H 1S -0.00662 -0.01023 -0.00743 0.00361 0.21593 81 2S -0.00647 -0.00916 -0.00857 0.00244 0.16993 82 9 H 1S 0.00363 0.00696 0.01313 0.00750 -0.02500 83 2S 0.00445 0.00698 0.01252 0.00650 -0.05205 84 10 C 1S 0.00208 0.00001 0.00011 0.00031 0.00761 85 2S -0.00477 -0.00002 -0.00018 -0.00029 -0.02000 86 2PX -0.00063 -0.01155 -0.00064 -0.00043 0.02272 87 2PY -0.00813 -0.00034 0.00060 0.00008 -0.02938 88 2PZ 0.00081 -0.00029 -0.00059 -0.01048 -0.00279 89 3S -0.00656 0.00016 -0.00163 -0.00038 -0.01942 90 3PX -0.00073 -0.00535 -0.00063 -0.00012 0.01473 91 3PY -0.00445 0.00020 0.00052 0.00010 -0.01810 92 3PZ 0.00071 0.00024 -0.00015 -0.00526 -0.00846 93 4XX 0.00028 0.00031 0.00004 -0.00030 -0.00095 94 4YY -0.00018 -0.00002 0.00013 0.00010 0.00174 95 4ZZ 0.00011 -0.00028 -0.00008 0.00016 0.00161 96 4XY 0.00028 0.00089 0.00042 0.00003 -0.00762 97 4XZ -0.00008 -0.00042 -0.00011 -0.00036 0.00092 98 4YZ -0.00016 0.00003 0.00036 0.00065 0.00178 99 11 H 1S 0.00161 0.00761 0.00093 -0.00178 -0.02780 100 2S 0.00325 0.00741 0.00199 -0.00144 -0.03452 101 12 H 1S -0.00025 -0.00568 -0.00208 -0.00549 0.01700 102 2S 0.00040 -0.00580 -0.00285 -0.00499 0.03046 103 13 H 1S -0.00017 0.00039 0.00149 -0.00084 -0.00882 104 2S 0.00099 0.00092 0.00197 -0.00199 -0.02287 105 14 H 1S 0.00018 -0.00020 -0.00062 0.00110 0.00342 106 2S -0.00007 -0.00068 -0.00148 0.00253 0.01033 107 15 C 1S -0.00007 -0.00013 -0.00031 -0.00004 0.00189 108 2S 0.00031 0.00022 0.00060 0.00002 -0.00550 109 2PX 0.00045 0.00040 0.00058 0.00003 -0.00397 110 2PY 0.00004 0.00023 0.00013 -0.00015 -0.00120 111 2PZ 0.00025 0.00061 0.00055 -0.00015 -0.00842 112 3S 0.00070 0.00022 0.00098 0.00006 -0.00813 113 3PX -0.00033 0.00002 -0.00021 -0.00001 0.00445 114 3PY -0.00011 -0.00030 -0.00028 -0.00003 0.00432 115 3PZ -0.00014 0.00032 0.00007 -0.00027 -0.00991 116 4XX -0.00014 -0.00004 -0.00008 -0.00003 0.00060 117 4YY -0.00003 -0.00002 -0.00005 -0.00002 0.00010 118 4ZZ 0.00014 0.00004 0.00010 0.00005 -0.00049 119 4XY -0.00009 0.00003 -0.00001 0.00001 0.00027 120 4XZ -0.00001 0.00000 -0.00002 0.00000 0.00039 121 4YZ -0.00005 0.00003 -0.00002 0.00002 0.00016 122 16 H 1S -0.00060 -0.00026 -0.00048 -0.00011 0.00266 123 2S -0.00132 -0.00035 -0.00118 -0.00027 0.00702 124 17 H 1S 0.00062 0.00045 0.00073 0.00012 -0.00401 125 2S 0.00073 0.00022 0.00062 0.00042 0.00597 126 18 O 1S -0.00007 0.00020 0.00011 0.00014 -0.00029 127 2S 0.00014 -0.00047 -0.00016 -0.00015 0.00059 128 2PX -0.00002 -0.00080 -0.00059 -0.00081 0.00034 129 2PY 0.00066 0.00022 0.00033 0.00016 -0.00238 130 2PZ -0.00126 -0.00112 -0.00133 -0.00077 0.00405 131 3S -0.00016 -0.00093 -0.00111 -0.00109 0.00245 132 3PX 0.00000 -0.00060 -0.00060 -0.00079 -0.00061 133 3PY 0.00047 0.00006 0.00009 -0.00008 -0.00185 134 3PZ -0.00093 -0.00079 -0.00109 -0.00050 0.00295 135 4XX -0.00002 -0.00004 0.00003 0.00003 0.00050 136 4YY 0.00003 0.00000 0.00006 0.00005 -0.00015 137 4ZZ 0.00004 0.00004 0.00004 0.00005 -0.00026 138 4XY -0.00001 -0.00002 -0.00002 -0.00005 -0.00004 139 4XZ -0.00001 0.00005 -0.00001 0.00001 0.00001 140 4YZ 0.00000 -0.00005 0.00002 -0.00001 -0.00004 141 19 O 1S 0.00013 -0.00014 -0.00013 -0.00001 0.00247 142 2S -0.00040 0.00034 0.00031 -0.00010 -0.00571 143 2PX -0.00224 0.00076 0.00009 -0.00011 -0.00293 144 2PY 0.00010 0.00014 -0.00041 -0.00023 -0.00146 145 2PZ -0.00182 0.00109 -0.00039 -0.00069 -0.00481 146 3S -0.00016 0.00080 0.00116 0.00073 -0.01332 147 3PX -0.00192 0.00051 -0.00035 0.00011 0.00015 148 3PY -0.00007 -0.00004 -0.00063 -0.00034 0.00175 149 3PZ -0.00189 0.00072 -0.00109 -0.00072 -0.00080 150 4XX 0.00010 0.00001 0.00016 -0.00002 -0.00054 151 4YY 0.00000 0.00003 0.00000 -0.00004 -0.00055 152 4ZZ -0.00010 -0.00003 -0.00024 -0.00005 0.00098 153 4XY 0.00010 -0.00004 -0.00003 -0.00002 0.00014 154 4XZ -0.00001 -0.00007 -0.00005 -0.00001 0.00117 155 4YZ 0.00001 -0.00006 -0.00007 0.00002 0.00064 156 20 C 1S -0.00071 -0.00011 -0.00081 -0.00005 0.00211 157 2S 0.00039 0.00043 0.00161 0.00026 -0.00547 158 2PX 0.00460 0.00025 0.00572 0.00064 -0.01757 159 2PY 0.00118 -0.00006 0.00109 0.00024 -0.00282 160 2PZ 0.00367 0.00017 0.00603 0.00063 -0.01902 161 3S 0.00176 0.00003 0.00101 -0.00124 -0.00477 162 3PX 0.00343 0.00086 0.00534 0.00131 -0.02013 163 3PY 0.00075 0.00052 0.00189 0.00081 -0.00649 164 3PZ 0.00268 0.00002 0.00366 -0.00022 -0.01302 165 4XX 0.00024 -0.00009 0.00014 0.00006 -0.00031 166 4YY -0.00008 0.00002 -0.00004 -0.00002 0.00002 167 4ZZ -0.00017 0.00000 -0.00017 -0.00005 0.00078 168 4XY 0.00003 0.00001 -0.00001 -0.00004 -0.00019 169 4XZ 0.00016 -0.00005 -0.00002 -0.00003 0.00019 170 4YZ 0.00000 0.00000 0.00001 -0.00004 -0.00044 171 21 H 1S -0.00090 0.00011 -0.00130 -0.00010 0.00507 172 2S -0.00135 -0.00020 -0.00176 -0.00041 0.00721 173 22 C 1S 0.00010 -0.00010 -0.00018 -0.00019 0.00008 174 2S -0.00004 -0.00004 0.00024 -0.00007 0.00017 175 2PX 0.00045 -0.00026 0.00165 0.00050 0.00265 176 2PY -0.00111 0.00047 -0.00062 -0.00021 -0.00031 177 2PZ 0.00048 -0.00017 0.00135 0.00023 0.00232 178 3S -0.00033 0.00040 0.00187 0.00164 0.00046 179 3PX -0.00014 -0.00082 0.00007 -0.00037 0.00974 180 3PY -0.00036 0.00055 0.00044 0.00061 -0.00532 181 3PZ -0.00008 0.00005 0.00093 0.00080 0.00139 182 4XX 0.00003 0.00005 -0.00004 0.00002 0.00007 183 4YY -0.00001 0.00002 0.00006 -0.00002 -0.00030 184 4ZZ -0.00004 -0.00004 -0.00010 -0.00001 0.00031 185 4XY 0.00024 0.00000 0.00029 0.00005 -0.00088 186 4XZ -0.00008 0.00003 -0.00008 0.00005 0.00045 187 4YZ 0.00020 0.00001 0.00030 0.00005 -0.00090 188 23 H 1S 0.00053 -0.00014 0.00044 0.00009 -0.00256 189 2S 0.00066 0.00005 0.00083 0.00029 -0.00697 81 82 83 84 85 81 2S 0.16627 82 9 H 1S -0.05356 0.21529 83 2S -0.06141 0.17308 0.15894 84 10 C 1S 0.00793 0.00840 0.01010 2.05092 85 2S -0.01756 -0.02008 -0.02084 -0.05341 0.30682 86 2PX 0.04406 -0.01885 -0.03503 0.00090 -0.00095 87 2PY -0.05180 -0.02734 -0.05262 0.00199 -0.00121 88 2PZ -0.00225 -0.01614 -0.02229 -0.00338 0.00249 89 3S -0.00382 -0.03335 -0.03228 -0.18586 0.27975 90 3PX 0.02327 -0.00937 -0.01824 0.00226 -0.00385 91 3PY -0.02463 -0.01271 -0.02122 -0.00044 -0.00254 92 3PZ -0.00582 -0.01225 -0.01142 -0.00163 0.00937 93 4XX -0.00070 0.00039 0.00189 -0.01787 0.00019 94 4YY -0.00149 0.00275 -0.00032 -0.01551 -0.00514 95 4ZZ 0.00325 -0.00025 0.00040 -0.01630 -0.00351 96 4XY -0.00741 0.00568 0.00580 -0.00055 0.00106 97 4XZ 0.00198 -0.00207 -0.00284 -0.00050 0.00110 98 4YZ 0.00144 0.00549 0.00499 0.00140 -0.00269 99 11 H 1S -0.03451 0.01702 0.03049 -0.05306 0.10305 100 2S -0.04555 0.03247 0.04132 -0.00470 0.02008 101 12 H 1S 0.03243 -0.03157 -0.03522 -0.05286 0.10195 102 2S 0.04129 -0.03522 -0.03753 -0.00700 0.02105 103 13 H 1S -0.02136 -0.00034 -0.00120 -0.00090 0.00147 104 2S -0.03822 -0.00359 -0.00327 -0.00047 -0.00005 105 14 H 1S 0.00712 -0.00063 -0.00021 -0.00710 0.01561 106 2S 0.01814 -0.00022 -0.00044 -0.00909 0.02151 107 15 C 1S 0.00272 -0.00112 -0.00173 -0.00065 0.00136 108 2S -0.00660 0.00309 0.00488 0.00156 -0.00372 109 2PX -0.00748 0.00252 0.00483 0.00189 -0.00416 110 2PY -0.00478 -0.00028 -0.00067 0.00001 0.00040 111 2PZ -0.00090 0.00308 0.00345 0.00280 -0.00422 112 3S -0.01071 0.00385 0.00721 0.00356 -0.00478 113 3PX 0.00292 -0.00343 -0.00265 -0.00052 0.00167 114 3PY 0.00729 -0.00247 -0.00303 0.00086 -0.00110 115 3PZ 0.00070 0.00142 -0.00121 0.00189 -0.00206 116 4XX 0.00160 -0.00055 -0.00102 -0.00032 0.00025 117 4YY 0.00112 -0.00024 -0.00017 -0.00006 0.00027 118 4ZZ -0.00256 0.00047 0.00083 0.00026 -0.00041 119 4XY 0.00147 -0.00017 0.00030 -0.00015 0.00060 120 4XZ 0.00094 -0.00018 0.00000 -0.00001 0.00004 121 4YZ 0.00313 -0.00005 0.00052 -0.00031 0.00062 122 16 H 1S 0.00727 -0.00241 -0.00501 -0.00148 0.00242 123 2S 0.01618 -0.00705 -0.01207 -0.00291 0.00563 124 17 H 1S -0.00757 0.00356 0.00647 0.00270 -0.00472 125 2S -0.00842 0.00219 0.00728 -0.00011 -0.00129 126 18 O 1S -0.00186 0.00058 0.00121 -0.00055 0.00099 127 2S 0.00405 -0.00069 -0.00104 0.00228 -0.00252 128 2PX -0.00767 -0.00313 -0.01765 0.00379 -0.01216 129 2PY 0.00836 0.00275 0.00415 -0.00114 -0.00118 130 2PZ -0.00691 -0.00692 -0.02058 0.00311 -0.00877 131 3S 0.01126 -0.00618 -0.01248 -0.00116 -0.00488 132 3PX -0.00768 -0.00336 -0.01545 0.00097 -0.00699 133 3PY 0.00727 0.00131 0.00144 -0.00085 -0.00248 134 3PZ -0.00401 -0.00539 -0.01640 0.00116 -0.00346 135 4XX 0.00018 0.00001 0.00042 0.00046 -0.00072 136 4YY 0.00006 0.00039 0.00062 0.00040 -0.00041 137 4ZZ -0.00050 0.00029 0.00048 0.00021 0.00056 138 4XY -0.00018 -0.00021 -0.00079 0.00008 -0.00060 139 4XZ -0.00031 0.00001 0.00008 -0.00030 0.00048 140 4YZ -0.00058 0.00001 -0.00007 0.00031 -0.00067 141 19 O 1S -0.00390 -0.00177 -0.00269 0.00035 -0.00090 142 2S 0.00520 0.00218 0.00416 -0.00036 0.00121 143 2PX 0.03404 0.00116 0.00434 -0.00403 0.00893 144 2PY 0.03720 -0.00041 0.00206 -0.00108 0.00203 145 2PZ 0.06462 -0.00143 0.00443 -0.00486 0.01104 146 3S 0.00936 0.01641 0.01704 -0.00302 0.00783 147 3PX 0.02979 0.00081 0.00079 -0.00391 0.00955 148 3PY 0.02630 -0.00446 -0.00283 -0.00036 0.00118 149 3PZ 0.04875 -0.00561 -0.00444 -0.00478 0.00936 150 4XX 0.00006 0.00021 0.00130 0.00039 -0.00038 151 4YY -0.00276 -0.00032 -0.00042 0.00020 -0.00039 152 4ZZ 0.00098 -0.00157 -0.00217 0.00013 0.00006 153 4XY -0.00087 -0.00023 -0.00037 0.00012 -0.00032 154 4XZ 0.00114 -0.00065 -0.00047 0.00004 -0.00003 155 4YZ -0.00220 -0.00028 -0.00097 0.00012 -0.00006 156 20 C 1S 0.00286 -0.00263 -0.00282 -0.00135 0.00331 157 2S -0.00626 0.00805 0.01141 0.00251 -0.00447 158 2PX -0.01628 0.02531 0.05156 0.00749 -0.01643 159 2PY -0.00552 0.00456 0.00981 0.00026 -0.00225 160 2PZ -0.03804 0.02413 0.05074 0.00676 -0.01383 161 3S -0.01425 -0.00336 0.00318 0.00525 -0.02180 162 3PX -0.02386 0.03166 0.05086 0.00501 -0.00780 163 3PY -0.00531 0.01293 0.02065 0.00098 0.00160 164 3PZ -0.02554 0.01168 0.02778 0.00472 -0.01515 165 4XX -0.00458 0.00042 0.00044 0.00003 0.00002 166 4YY 0.00153 -0.00006 -0.00015 -0.00008 0.00002 167 4ZZ 0.00305 -0.00121 -0.00139 -0.00049 0.00104 168 4XY -0.00010 -0.00009 -0.00070 -0.00020 0.00069 169 4XZ -0.00037 -0.00067 -0.00052 0.00000 0.00019 170 4YZ 0.00013 -0.00002 -0.00017 -0.00011 0.00086 171 21 H 1S 0.01534 -0.00512 -0.01066 -0.00132 0.00099 172 2S 0.01714 -0.00979 -0.01719 -0.00232 0.00126 173 22 C 1S -0.00157 -0.00124 -0.00320 -0.00159 0.00236 174 2S 0.00338 0.00104 0.00340 0.00231 -0.00724 175 2PX -0.00524 0.00605 0.02198 0.00601 -0.01599 176 2PY 0.00814 -0.00206 -0.00741 -0.00138 0.00411 177 2PZ -0.00185 0.00384 0.01342 0.00521 -0.01806 178 3S 0.00730 0.01568 0.02780 0.00606 -0.00123 179 3PX 0.00639 -0.00286 0.00369 0.00470 -0.01725 180 3PY 0.00233 0.00665 0.00429 -0.00098 0.01047 181 3PZ 0.00015 0.00496 0.01381 0.00664 -0.00697 182 4XX 0.00073 -0.00012 0.00000 -0.00063 0.00056 183 4YY -0.00071 0.00032 0.00033 0.00003 -0.00028 184 4ZZ 0.00002 -0.00055 -0.00110 -0.00062 0.00050 185 4XY -0.00118 0.00128 0.00256 0.00037 -0.00055 186 4XZ 0.00037 -0.00051 -0.00036 -0.00066 0.00101 187 4YZ -0.00185 0.00126 0.00282 0.00023 -0.00046 188 23 H 1S -0.00621 0.00248 0.00446 0.00046 0.00109 189 2S -0.01089 0.00465 0.00591 0.00048 0.00573 86 87 88 89 90 86 2PX 0.41187 87 2PY 0.00499 0.38125 88 2PZ 0.00313 -0.00574 0.38896 89 3S 0.00648 0.00794 -0.02478 0.30207 90 3PX 0.18595 0.00356 -0.00070 0.00137 0.08585 91 3PY -0.00075 0.17353 -0.00966 0.00728 0.00187 92 3PZ -0.00745 -0.00608 0.17987 -0.00698 -0.00654 93 4XX -0.01072 -0.01030 0.01115 -0.00035 -0.00492 94 4YY -0.00056 0.01508 -0.00102 -0.00513 -0.00020 95 4ZZ 0.01053 -0.00819 -0.00581 -0.00015 0.00477 96 4XY -0.01582 -0.00030 -0.00039 0.00117 -0.00724 97 4XZ 0.01494 0.00053 0.01187 0.00236 0.00664 98 4YZ 0.00003 0.00070 -0.01284 -0.00251 0.00016 99 11 H 1S -0.24406 -0.09288 0.06746 0.08094 -0.11187 100 2S -0.21324 -0.07586 0.05571 -0.00681 -0.09433 101 12 H 1S 0.18022 -0.08049 0.17918 0.09108 0.07907 102 2S 0.16492 -0.06626 0.15933 0.01902 0.07321 103 13 H 1S -0.00009 0.00103 -0.00298 0.00354 -0.00130 104 2S -0.00382 0.00097 0.00410 -0.00167 -0.00383 105 14 H 1S 0.01137 -0.01105 -0.03376 0.04177 0.00462 106 2S 0.02682 -0.01590 -0.06650 0.05147 0.01220 107 15 C 1S -0.00329 -0.00005 0.00042 0.00215 -0.00092 108 2S 0.00906 -0.00032 -0.00082 -0.00212 0.00274 109 2PX 0.00785 -0.00096 -0.00237 -0.00322 0.00252 110 2PY -0.00186 0.00005 0.00246 -0.00569 -0.00021 111 2PZ 0.01832 0.00433 -0.00494 -0.01749 0.00966 112 3S 0.01117 0.00019 -0.00239 -0.00294 0.00370 113 3PX -0.00735 0.00475 -0.00092 0.00222 -0.00300 114 3PY 0.00494 0.00070 0.00068 -0.00042 -0.00016 115 3PZ 0.01918 0.00416 -0.00709 -0.00572 0.01055 116 4XX -0.00064 0.00036 0.00001 0.00117 0.00002 117 4YY -0.00022 0.00026 -0.00012 -0.00037 0.00006 118 4ZZ 0.00038 -0.00035 -0.00005 -0.00067 -0.00030 119 4XY -0.00009 -0.00014 -0.00029 0.00087 -0.00002 120 4XZ -0.00050 -0.00006 -0.00002 -0.00078 -0.00006 121 4YZ -0.00027 -0.00019 -0.00046 0.00189 -0.00109 122 16 H 1S -0.00372 0.00104 0.00045 0.00557 -0.00050 123 2S -0.00933 0.00522 -0.00187 0.00910 -0.00122 124 17 H 1S 0.00803 -0.00102 -0.00060 -0.01208 0.00231 125 2S -0.01068 -0.00204 0.00671 -0.00940 -0.00804 126 18 O 1S -0.00448 -0.00124 -0.00165 0.00837 -0.00231 127 2S 0.00961 0.00340 0.00099 -0.01855 0.00415 128 2PX 0.01822 0.00614 0.00592 -0.01253 0.01345 129 2PY -0.00506 -0.00452 0.00074 0.03108 -0.01810 130 2PZ 0.02212 0.00845 -0.00281 -0.02064 0.03042 131 3S 0.02701 0.00435 0.01800 -0.02749 0.01420 132 3PX 0.01209 0.00447 0.00653 -0.00878 0.01046 133 3PY 0.00199 -0.00335 0.00534 0.01879 -0.00959 134 3PZ 0.01267 0.00584 -0.00685 -0.01346 0.01983 135 4XX 0.00019 0.00039 0.00000 -0.00045 0.00034 136 4YY 0.00023 -0.00003 -0.00064 0.00149 -0.00081 137 4ZZ -0.00142 -0.00010 -0.00159 -0.00030 -0.00048 138 4XY 0.00078 0.00045 0.00066 -0.00034 0.00029 139 4XZ -0.00179 -0.00033 -0.00045 0.00070 -0.00073 140 4YZ 0.00146 0.00046 -0.00005 -0.00142 0.00148 141 19 O 1S 0.00001 -0.00021 0.00074 -0.00140 -0.00066 142 2S -0.00059 0.00149 -0.00001 0.00521 0.00117 143 2PX 0.00209 -0.00084 -0.00992 0.02574 0.00457 144 2PY -0.00350 0.00314 -0.00004 0.00375 -0.01137 145 2PZ -0.00418 0.00133 -0.00776 0.01639 -0.00983 146 3S 0.00134 -0.00364 -0.01229 0.00765 0.00274 147 3PX 0.00213 -0.00073 -0.01196 0.02363 0.00319 148 3PY -0.00402 0.00359 0.00176 0.00328 -0.00885 149 3PZ -0.00350 0.00255 -0.00679 0.01699 -0.00549 150 4XX -0.00086 0.00007 0.00102 -0.00092 -0.00070 151 4YY 0.00015 0.00010 0.00069 -0.00005 0.00042 152 4ZZ 0.00014 0.00042 -0.00005 0.00064 0.00017 153 4XY -0.00017 -0.00007 0.00049 -0.00066 -0.00030 154 4XZ -0.00017 -0.00007 0.00004 -0.00026 -0.00021 155 4YZ -0.00007 -0.00019 -0.00002 -0.00011 0.00039 156 20 C 1S -0.00010 0.00132 -0.00447 0.00485 0.00199 157 2S 0.00034 -0.00182 0.00621 -0.00903 -0.00102 158 2PX -0.00553 -0.00837 0.02315 -0.04189 -0.01622 159 2PY -0.00294 -0.00296 -0.00042 0.00882 -0.00246 160 2PZ -0.00339 -0.00672 0.01778 -0.03609 -0.00599 161 3S 0.00051 -0.00384 0.04389 -0.04199 -0.00319 162 3PX -0.01194 -0.01244 0.01015 -0.02837 -0.01261 163 3PY -0.00918 -0.00418 -0.00923 0.00535 -0.00701 164 3PZ -0.00205 -0.00049 0.02304 -0.03134 -0.00618 165 4XX 0.00010 -0.00020 -0.00037 -0.00109 0.00047 166 4YY 0.00039 0.00053 0.00052 0.00032 -0.00016 167 4ZZ -0.00049 0.00051 -0.00123 0.00204 -0.00013 168 4XY -0.00069 -0.00008 -0.00080 0.00000 -0.00060 169 4XZ -0.00064 -0.00001 -0.00047 -0.00124 -0.00079 170 4YZ -0.00045 -0.00028 -0.00108 -0.00020 0.00027 171 21 H 1S 0.00111 0.00171 -0.00124 0.01424 -0.00070 172 2S 0.00626 0.00757 -0.00091 0.01824 0.00230 173 22 C 1S -0.00275 0.00037 -0.00219 0.00254 -0.00447 174 2S 0.00839 0.00112 0.01166 -0.00747 0.00430 175 2PX 0.01449 -0.00148 0.01968 -0.01132 0.01167 176 2PY -0.00285 0.00184 -0.00129 -0.00171 -0.00523 177 2PZ 0.01389 0.00169 0.01864 -0.00085 -0.00414 178 3S 0.00166 -0.00811 -0.01873 0.00824 0.00074 179 3PX 0.02394 -0.00043 0.03172 -0.00611 0.01151 180 3PY -0.00748 -0.00130 -0.02063 0.01293 -0.00524 181 3PZ 0.00779 -0.00013 0.00120 0.00622 0.00039 182 4XX -0.00092 0.00003 -0.00036 0.00265 -0.00163 183 4YY 0.00017 0.00039 0.00086 -0.00173 0.00055 184 4ZZ -0.00050 0.00048 -0.00154 0.00031 0.00056 185 4XY -0.00007 -0.00037 0.00068 -0.00252 -0.00074 186 4XZ -0.00114 -0.00007 -0.00209 0.00127 -0.00019 187 4YZ -0.00049 -0.00025 0.00104 -0.00140 -0.00029 188 23 H 1S -0.00160 -0.00109 -0.00102 -0.00631 0.00653 189 2S -0.00505 0.00099 -0.00800 -0.00092 0.00371 91 92 93 94 95 91 3PY 0.08588 92 3PZ -0.00766 0.09073 93 4XX -0.00456 0.00529 0.00113 94 4YY 0.00601 -0.00086 -0.00033 0.00121 95 4ZZ -0.00318 -0.00239 -0.00017 -0.00033 0.00105 96 4XY 0.00004 0.00023 0.00040 -0.00003 -0.00038 97 4XZ -0.00025 0.00508 -0.00023 -0.00007 0.00033 98 4YZ 0.00092 -0.00611 -0.00042 0.00025 0.00018 99 11 H 1S -0.04143 0.03911 0.01149 -0.00486 -0.00663 100 2S -0.03000 0.02562 0.01044 -0.00281 -0.00648 101 12 H 1S -0.04181 0.08295 0.00243 -0.00576 0.00363 102 2S -0.03401 0.07121 0.00131 -0.00434 0.00446 103 13 H 1S -0.00023 -0.00070 0.00044 -0.00008 0.00018 104 2S -0.00067 0.00420 0.00114 -0.00033 -0.00007 105 14 H 1S -0.01303 -0.02991 -0.00119 0.00007 -0.00017 106 2S -0.01568 -0.04622 -0.00276 -0.00017 0.00099 107 15 C 1S -0.00061 -0.00086 -0.00002 0.00007 -0.00007 108 2S 0.00100 0.00005 -0.00013 -0.00026 0.00031 109 2PX 0.00027 0.00165 0.00008 -0.00029 0.00045 110 2PY -0.00102 0.00025 0.00010 -0.00006 -0.00004 111 2PZ 0.00547 0.00070 -0.00011 0.00016 0.00025 112 3S 0.00052 0.00041 -0.00031 -0.00036 0.00070 113 3PX 0.00295 -0.00091 0.00023 0.00004 -0.00033 114 3PY -0.00061 0.00171 -0.00022 -0.00001 0.00011 115 3PZ 0.00459 -0.00644 -0.00043 0.00024 -0.00014 116 4XX 0.00041 -0.00132 0.00004 0.00000 -0.00014 117 4YY 0.00036 -0.00059 -0.00002 0.00003 -0.00003 118 4ZZ -0.00069 0.00184 -0.00001 -0.00002 0.00014 119 4XY -0.00095 0.00079 -0.00006 -0.00003 0.00009 120 4XZ 0.00017 -0.00014 0.00002 0.00000 -0.00001 121 4YZ -0.00100 0.00153 -0.00005 -0.00004 0.00005 122 16 H 1S 0.00113 -0.00515 0.00001 0.00012 -0.00060 123 2S 0.00426 -0.01009 0.00014 0.00038 -0.00132 124 17 H 1S 0.00034 0.00659 0.00011 -0.00020 0.00062 125 2S -0.00286 0.01556 0.00053 -0.00022 0.00073 126 18 O 1S -0.00265 0.00095 0.00014 -0.00007 0.00013 127 2S 0.00504 -0.00118 -0.00029 0.00012 -0.00040 128 2PX 0.01906 -0.02775 0.00093 0.00022 -0.00224 129 2PY -0.00895 0.01365 0.00024 -0.00054 -0.00010 130 2PZ 0.03009 -0.04820 0.00025 0.00078 -0.00182 131 3S 0.00735 0.00313 -0.00059 0.00044 -0.00016 132 3PX 0.01351 -0.01960 0.00078 0.00045 -0.00192 133 3PY -0.00612 0.01100 0.00013 -0.00037 0.00007 134 3PZ 0.02007 -0.03600 0.00032 0.00083 -0.00189 135 4XX 0.00079 -0.00089 -0.00003 -0.00008 0.00010 136 4YY -0.00051 0.00055 -0.00002 -0.00001 0.00000 137 4ZZ -0.00047 -0.00017 0.00005 0.00006 -0.00010 138 4XY 0.00084 -0.00070 0.00005 0.00001 -0.00010 139 4XZ 0.00010 -0.00054 0.00003 -0.00002 -0.00001 140 4YZ 0.00139 -0.00194 0.00000 -0.00001 -0.00001 141 19 O 1S -0.00032 0.00120 0.00004 -0.00004 -0.00007 142 2S 0.00170 -0.00313 -0.00018 0.00000 0.00014 143 2PX -0.00795 -0.00206 -0.00035 -0.00056 -0.00002 144 2PY 0.00147 0.00661 0.00002 0.00024 -0.00066 145 2PZ -0.00790 0.00189 -0.00015 -0.00030 -0.00126 146 3S -0.00054 -0.01042 -0.00035 0.00020 -0.00016 147 3PX -0.00613 -0.00362 -0.00055 -0.00032 0.00000 148 3PY 0.00120 0.00583 0.00000 0.00020 -0.00047 149 3PZ -0.00421 -0.00021 -0.00026 -0.00007 -0.00093 150 4XX -0.00017 0.00061 0.00007 -0.00005 -0.00002 151 4YY 0.00011 0.00010 0.00001 -0.00003 0.00003 152 4ZZ 0.00045 0.00006 -0.00004 0.00001 0.00004 153 4XY 0.00028 0.00015 0.00001 0.00001 0.00001 154 4XZ -0.00025 0.00019 0.00001 0.00001 -0.00001 155 4YZ 0.00016 -0.00026 0.00000 0.00005 0.00000 156 20 C 1S -0.00085 -0.00127 -0.00017 0.00005 0.00010 157 2S 0.00100 0.00195 0.00043 -0.00014 -0.00004 158 2PX -0.00752 0.01812 0.00142 -0.00112 0.00045 159 2PY -0.00146 -0.00012 -0.00011 -0.00098 0.00111 160 2PZ -0.01048 0.01473 0.00136 -0.00090 0.00048 161 3S -0.00215 0.02033 0.00139 0.00026 -0.00033 162 3PX -0.00970 0.00941 0.00147 -0.00079 -0.00014 163 3PY -0.00077 -0.00151 0.00037 -0.00090 0.00036 164 3PZ -0.00395 0.01528 0.00129 -0.00035 -0.00008 165 4XX -0.00025 -0.00021 0.00000 0.00006 0.00003 166 4YY 0.00051 0.00046 0.00000 -0.00001 -0.00001 167 4ZZ 0.00008 -0.00077 -0.00004 -0.00001 -0.00004 168 4XY -0.00040 -0.00015 0.00007 0.00012 -0.00024 169 4XZ -0.00020 0.00018 0.00003 0.00006 -0.00009 170 4YZ -0.00075 -0.00029 0.00007 0.00013 -0.00020 171 21 H 1S 0.00473 -0.00304 -0.00050 -0.00037 0.00053 172 2S 0.00674 -0.00337 -0.00091 -0.00020 0.00066 173 22 C 1S 0.00152 -0.00310 -0.00041 0.00002 -0.00071 174 2S 0.00070 0.00599 0.00046 -0.00044 0.00039 175 2PX 0.00823 0.00174 -0.00106 -0.00241 0.00460 176 2PY 0.00237 0.00095 -0.00006 0.00090 -0.00118 177 2PZ 0.00976 0.00681 -0.00135 -0.00246 0.00367 178 3S -0.00021 -0.00599 0.00009 -0.00192 0.00176 179 3PX 0.00630 0.01037 -0.00075 -0.00187 0.00344 180 3PY -0.00020 -0.00826 -0.00012 0.00015 -0.00076 181 3PZ 0.00482 -0.00124 -0.00115 -0.00175 0.00268 182 4XX -0.00104 0.00221 -0.00015 -0.00006 0.00024 183 4YY 0.00030 -0.00003 0.00004 0.00009 -0.00008 184 4ZZ 0.00096 -0.00250 0.00005 0.00005 -0.00017 185 4XY -0.00040 0.00078 0.00009 -0.00006 -0.00003 186 4XZ -0.00011 -0.00054 -0.00012 -0.00001 0.00016 187 4YZ -0.00086 0.00121 0.00013 -0.00004 0.00000 188 23 H 1S -0.00366 -0.00270 0.00098 0.00039 -0.00090 189 2S -0.00287 -0.00755 0.00068 0.00064 -0.00135 96 97 98 99 100 96 4XY 0.00096 97 4XZ -0.00054 0.00130 98 4YZ -0.00004 -0.00042 0.00091 99 11 H 1S 0.01024 -0.00741 -0.00360 0.21593 100 2S 0.00917 -0.00855 -0.00244 0.16994 0.16629 101 12 H 1S -0.00696 0.01312 -0.00751 -0.02500 -0.05357 102 2S -0.00698 0.01252 -0.00651 -0.05205 -0.06143 103 13 H 1S 0.00020 -0.00062 -0.00110 0.00342 0.00712 104 2S 0.00069 -0.00148 -0.00253 0.01033 0.01814 105 14 H 1S -0.00039 0.00149 0.00084 -0.00882 -0.02135 106 2S -0.00092 0.00196 0.00199 -0.02288 -0.03822 107 15 C 1S 0.00013 -0.00031 0.00004 0.00189 0.00272 108 2S -0.00022 0.00060 -0.00002 -0.00551 -0.00661 109 2PX -0.00040 0.00058 -0.00003 -0.00397 -0.00748 110 2PY 0.00023 -0.00013 -0.00015 0.00120 0.00479 111 2PZ -0.00062 0.00055 0.00014 -0.00842 -0.00090 112 3S -0.00022 0.00098 -0.00007 -0.00813 -0.01072 113 3PX -0.00002 -0.00021 0.00001 0.00445 0.00292 114 3PY -0.00030 0.00028 -0.00003 -0.00431 -0.00729 115 3PZ -0.00032 0.00007 0.00027 -0.00991 0.00070 116 4XX 0.00004 -0.00008 0.00003 0.00060 0.00160 117 4YY 0.00002 -0.00005 0.00002 0.00010 0.00112 118 4ZZ -0.00004 0.00010 -0.00005 -0.00049 -0.00256 119 4XY 0.00003 0.00001 0.00001 -0.00027 -0.00147 120 4XZ 0.00000 -0.00002 0.00000 0.00039 0.00094 121 4YZ 0.00003 0.00002 0.00002 -0.00016 -0.00313 122 16 H 1S 0.00026 -0.00048 0.00011 0.00266 0.00727 123 2S 0.00035 -0.00118 0.00027 0.00703 0.01619 124 17 H 1S -0.00045 0.00073 -0.00012 -0.00402 -0.00758 125 2S -0.00022 0.00062 -0.00042 0.00596 -0.00843 126 18 O 1S 0.00014 -0.00013 0.00001 0.00248 -0.00390 127 2S -0.00034 0.00031 0.00010 -0.00571 0.00520 128 2PX -0.00076 0.00009 0.00011 -0.00293 0.03406 129 2PY 0.00014 0.00041 -0.00023 0.00146 -0.03726 130 2PZ -0.00109 -0.00040 0.00069 -0.00480 0.06462 131 3S -0.00080 0.00116 -0.00073 -0.01333 0.00937 132 3PX -0.00051 -0.00035 -0.00011 0.00015 0.02981 133 3PY -0.00004 0.00063 -0.00034 -0.00175 -0.02634 134 3PZ -0.00072 -0.00109 0.00072 -0.00079 0.04875 135 4XX -0.00001 0.00016 0.00002 -0.00054 0.00006 136 4YY -0.00003 0.00000 0.00004 -0.00055 -0.00276 137 4ZZ 0.00003 -0.00024 0.00005 0.00098 0.00098 138 4XY -0.00004 0.00003 -0.00002 -0.00014 0.00087 139 4XZ 0.00007 -0.00005 0.00001 0.00117 0.00114 140 4YZ -0.00006 0.00007 0.00002 -0.00064 0.00220 141 19 O 1S -0.00020 0.00011 -0.00014 -0.00029 -0.00186 142 2S 0.00047 -0.00016 0.00015 0.00059 0.00406 143 2PX 0.00080 -0.00059 0.00081 0.00035 -0.00766 144 2PY 0.00022 -0.00033 0.00016 0.00238 -0.00835 145 2PZ 0.00112 -0.00133 0.00077 0.00406 -0.00690 146 3S 0.00093 -0.00111 0.00109 0.00244 0.01127 147 3PX 0.00060 -0.00059 0.00079 -0.00061 -0.00767 148 3PY 0.00006 -0.00009 -0.00008 0.00185 -0.00726 149 3PZ 0.00079 -0.00109 0.00050 0.00295 -0.00400 150 4XX 0.00004 0.00003 -0.00003 0.00050 0.00018 151 4YY 0.00000 0.00006 -0.00005 -0.00015 0.00006 152 4ZZ -0.00004 0.00004 -0.00005 -0.00026 -0.00049 153 4XY -0.00002 0.00002 -0.00005 0.00004 0.00018 154 4XZ -0.00005 -0.00001 -0.00001 0.00001 -0.00030 155 4YZ -0.00005 -0.00002 -0.00001 0.00004 0.00058 156 20 C 1S 0.00010 -0.00018 0.00019 0.00009 -0.00156 157 2S 0.00004 0.00024 0.00007 0.00017 0.00336 158 2PX 0.00026 0.00165 -0.00050 0.00263 -0.00527 159 2PY 0.00047 0.00062 -0.00022 0.00031 -0.00814 160 2PZ 0.00017 0.00135 -0.00023 0.00231 -0.00188 161 3S -0.00040 0.00187 -0.00163 0.00046 0.00729 162 3PX 0.00082 0.00007 0.00037 0.00973 0.00636 163 3PY 0.00056 -0.00044 0.00061 0.00531 -0.00235 164 3PZ -0.00005 0.00093 -0.00080 0.00139 0.00014 165 4XX -0.00005 -0.00004 -0.00002 0.00007 0.00073 166 4YY -0.00002 0.00006 0.00002 -0.00031 -0.00071 167 4ZZ 0.00004 -0.00010 0.00001 0.00031 0.00002 168 4XY 0.00000 -0.00029 0.00005 0.00088 0.00118 169 4XZ -0.00003 -0.00008 -0.00005 0.00045 0.00037 170 4YZ 0.00001 -0.00030 0.00005 0.00090 0.00185 171 21 H 1S 0.00014 0.00044 -0.00009 -0.00257 -0.00622 172 2S -0.00005 0.00083 -0.00029 -0.00698 -0.01089 173 22 C 1S 0.00011 -0.00080 0.00005 0.00210 0.00286 174 2S -0.00043 0.00161 -0.00026 -0.00547 -0.00626 175 2PX -0.00026 0.00571 -0.00064 -0.01758 -0.01630 176 2PY -0.00006 -0.00109 0.00024 0.00283 0.00555 177 2PZ -0.00017 0.00603 -0.00063 -0.01903 -0.03807 178 3S -0.00003 0.00100 0.00124 -0.00477 -0.01426 179 3PX -0.00086 0.00534 -0.00131 -0.02015 -0.02389 180 3PY 0.00052 -0.00189 0.00081 0.00650 0.00533 181 3PZ -0.00002 0.00366 0.00021 -0.01303 -0.02559 182 4XX 0.00009 0.00014 -0.00006 -0.00031 -0.00458 183 4YY -0.00002 -0.00004 0.00002 0.00002 0.00153 184 4ZZ 0.00000 -0.00017 0.00005 0.00078 0.00305 185 4XY 0.00001 0.00001 -0.00004 0.00019 0.00009 186 4XZ 0.00005 -0.00002 0.00003 0.00020 -0.00037 187 4YZ 0.00000 -0.00001 -0.00004 0.00044 -0.00013 188 23 H 1S -0.00011 -0.00130 0.00010 0.00507 0.01532 189 2S 0.00020 -0.00175 0.00041 0.00720 0.01712 101 102 103 104 105 101 12 H 1S 0.21529 102 2S 0.17308 0.15894 103 13 H 1S -0.00063 -0.00020 0.21693 104 2S -0.00022 -0.00043 0.17899 0.17163 105 14 H 1S -0.00035 -0.00121 -0.02222 -0.02568 0.21693 106 2S -0.00360 -0.00328 -0.02568 -0.03291 0.17899 107 15 C 1S -0.00112 -0.00173 0.00003 -0.00020 0.00003 108 2S 0.00309 0.00488 0.00031 0.00145 0.00031 109 2PX 0.00252 0.00483 0.00016 0.00178 0.00016 110 2PY 0.00028 0.00067 0.00010 0.00108 -0.00010 111 2PZ 0.00308 0.00345 0.00118 0.00026 0.00118 112 3S 0.00385 0.00721 0.00014 0.00175 0.00014 113 3PX -0.00343 -0.00266 -0.00114 -0.00061 -0.00114 114 3PY 0.00247 0.00303 -0.00068 -0.00008 0.00068 115 3PZ 0.00142 -0.00121 0.00049 0.00033 0.00049 116 4XX -0.00055 -0.00102 -0.00009 -0.00015 -0.00009 117 4YY -0.00024 -0.00017 -0.00008 -0.00005 -0.00008 118 4ZZ 0.00047 0.00082 0.00028 0.00025 0.00028 119 4XY 0.00017 -0.00030 -0.00019 -0.00050 0.00019 120 4XZ -0.00018 0.00000 0.00003 0.00001 0.00003 121 4YZ 0.00005 -0.00052 -0.00017 -0.00019 0.00017 122 16 H 1S -0.00241 -0.00501 -0.00069 -0.00122 -0.00069 123 2S -0.00705 -0.01207 -0.00180 -0.00266 -0.00181 124 17 H 1S 0.00355 0.00647 0.00108 0.00092 0.00108 125 2S 0.00220 0.00727 0.00129 0.00050 0.00129 126 18 O 1S -0.00177 -0.00270 -0.00010 -0.00077 0.00019 127 2S 0.00219 0.00417 0.00005 0.00190 0.00028 128 2PX 0.00116 0.00434 0.00034 0.00463 -0.00315 129 2PY 0.00041 -0.00207 0.00008 0.00423 -0.00017 130 2PZ -0.00144 0.00443 -0.00141 -0.00296 -0.00406 131 3S 0.01641 0.01705 0.00235 0.00494 -0.00398 132 3PX 0.00080 0.00079 0.00114 0.00490 -0.00455 133 3PY 0.00446 0.00283 0.00027 0.00317 -0.00079 134 3PZ -0.00561 -0.00444 -0.00126 -0.00196 -0.00269 135 4XX 0.00021 0.00130 -0.00010 -0.00029 0.00029 136 4YY -0.00032 -0.00042 -0.00015 0.00000 0.00012 137 4ZZ -0.00157 -0.00217 0.00007 0.00022 0.00003 138 4XY 0.00023 0.00037 0.00012 0.00030 -0.00020 139 4XZ -0.00065 -0.00047 -0.00005 -0.00015 0.00012 140 4YZ 0.00028 0.00097 0.00001 0.00001 0.00002 141 19 O 1S 0.00058 0.00121 0.00019 0.00148 -0.00010 142 2S -0.00069 -0.00104 0.00028 -0.00270 0.00005 143 2PX -0.00313 -0.01764 -0.00315 -0.00740 0.00034 144 2PY -0.00274 -0.00413 0.00017 0.00120 -0.00008 145 2PZ -0.00692 -0.02056 -0.00405 -0.00150 -0.00141 146 3S -0.00617 -0.01247 -0.00398 -0.00955 0.00234 147 3PX -0.00336 -0.01544 -0.00455 -0.00835 0.00114 148 3PY -0.00131 -0.00142 0.00079 0.00169 -0.00026 149 3PZ -0.00539 -0.01639 -0.00269 -0.00183 -0.00126 150 4XX 0.00001 0.00042 0.00028 0.00063 -0.00010 151 4YY 0.00039 0.00062 0.00012 0.00018 -0.00015 152 4ZZ 0.00029 0.00048 0.00003 -0.00002 0.00007 153 4XY 0.00021 0.00079 0.00020 0.00051 -0.00012 154 4XZ 0.00001 0.00008 0.00012 0.00021 -0.00005 155 4YZ -0.00001 0.00007 -0.00002 -0.00026 -0.00001 156 20 C 1S -0.00124 -0.00321 -0.00016 -0.00151 -0.00005 157 2S 0.00105 0.00342 -0.00040 0.00011 -0.00019 158 2PX 0.00605 0.02198 0.00505 0.01515 -0.00043 159 2PY 0.00206 0.00739 0.00069 0.00607 0.00075 160 2PZ 0.00384 0.01341 0.00682 0.00956 -0.00028 161 3S 0.01568 0.02780 0.00377 0.00975 -0.00199 162 3PX -0.00285 0.00369 0.00141 0.00670 0.00182 163 3PY -0.00665 -0.00430 -0.00193 0.00047 0.00061 164 3PZ 0.00495 0.01379 0.01246 0.01872 -0.00423 165 4XX -0.00012 0.00000 0.00035 0.00029 -0.00016 166 4YY 0.00033 0.00034 -0.00008 -0.00018 -0.00019 167 4ZZ -0.00055 -0.00111 0.00003 0.00021 -0.00006 168 4XY -0.00128 -0.00256 -0.00004 0.00046 -0.00041 169 4XZ -0.00051 -0.00036 -0.00002 0.00056 -0.00004 170 4YZ -0.00126 -0.00282 0.00023 0.00024 -0.00040 171 21 H 1S 0.00249 0.00447 -0.00193 -0.00035 0.00096 172 2S 0.00466 0.00592 0.00432 0.00496 -0.00010 173 22 C 1S -0.00262 -0.00280 -0.00005 0.00058 -0.00015 174 2S 0.00804 0.01139 -0.00019 -0.00103 -0.00040 175 2PX 0.02530 0.05155 -0.00044 -0.00608 0.00505 176 2PY -0.00457 -0.00983 -0.00075 -0.00444 -0.00070 177 2PZ 0.02413 0.05074 -0.00029 -0.00385 0.00682 178 3S -0.00339 0.00312 -0.00201 -0.00663 0.00376 179 3PX 0.03165 0.05085 0.00181 -0.00105 0.00141 180 3PY -0.01292 -0.02065 -0.00061 -0.00090 0.00191 181 3PZ 0.01169 0.02778 -0.00424 -0.00987 0.01246 182 4XX 0.00042 0.00044 -0.00016 -0.00018 0.00035 183 4YY -0.00006 -0.00015 -0.00019 -0.00042 -0.00008 184 4ZZ -0.00121 -0.00138 -0.00006 0.00012 0.00003 185 4XY 0.00009 0.00071 0.00041 0.00102 0.00004 186 4XZ -0.00067 -0.00051 -0.00004 -0.00048 -0.00002 187 4YZ 0.00002 0.00017 0.00040 0.00076 -0.00023 188 23 H 1S -0.00511 -0.01065 0.00095 0.00362 -0.00193 189 2S -0.00976 -0.01716 -0.00010 0.00234 0.00431 106 107 108 109 110 106 2S 0.17164 107 15 C 1S -0.00020 2.04980 108 2S 0.00145 -0.06512 0.34292 109 2PX 0.00178 0.01455 -0.02588 0.42798 110 2PY -0.00108 0.00000 0.00000 0.00000 0.29266 111 2PZ 0.00026 -0.01513 0.02463 0.04322 -0.00006 112 3S 0.00175 -0.14989 0.26013 -0.04460 -0.00002 113 3PX -0.00061 0.00857 -0.01869 0.15537 0.00000 114 3PY 0.00008 0.00001 -0.00001 0.00000 0.07097 115 3PZ 0.00033 -0.01235 0.02302 0.00828 -0.00003 116 4XX -0.00015 -0.01781 0.00026 -0.02405 0.00000 117 4YY -0.00005 -0.01312 -0.01025 0.01563 0.00002 118 4ZZ 0.00025 -0.01764 -0.00043 0.01019 -0.00002 119 4XY 0.00050 0.00000 0.00000 0.00000 0.02089 120 4XZ 0.00001 -0.00060 0.00098 -0.01143 0.00000 121 4YZ 0.00019 0.00000 -0.00001 0.00000 -0.02049 122 16 H 1S -0.00122 -0.05970 0.12411 -0.27094 0.00001 123 2S -0.00267 -0.01230 0.03558 -0.21702 0.00001 124 17 H 1S 0.00093 -0.05992 0.12295 0.07202 -0.00010 125 2S 0.00052 -0.01152 0.03387 0.08267 -0.00008 126 18 O 1S 0.00148 0.00354 -0.00182 -0.01530 0.02797 127 2S -0.00269 -0.00655 0.00255 0.03727 -0.06676 128 2PX -0.00742 0.02525 -0.05128 -0.05320 0.12293 129 2PY -0.00121 -0.05974 0.13125 0.13984 -0.21986 130 2PZ -0.00153 -0.02423 0.04941 0.05333 -0.13954 131 3S -0.00955 0.02100 -0.05475 0.02477 -0.03595 132 3PX -0.00836 0.00731 -0.01641 -0.03751 0.04934 133 3PY -0.00169 -0.03519 0.07586 0.08017 -0.13387 134 3PZ -0.00185 -0.00646 0.01413 0.01335 -0.06658 135 4XX 0.00063 0.00031 -0.00092 -0.00985 0.00248 136 4YY 0.00018 -0.00712 0.01321 0.01104 -0.01050 137 4ZZ -0.00002 0.00033 -0.00064 0.00019 0.00109 138 4XY -0.00051 0.00305 -0.00578 0.00349 0.00263 139 4XZ 0.00021 0.00130 -0.00169 0.00298 0.00092 140 4YZ 0.00026 -0.00368 0.00688 0.00514 -0.00522 141 19 O 1S -0.00077 0.00354 -0.00182 -0.01529 -0.02798 142 2S 0.00191 -0.00655 0.00255 0.03726 0.06679 143 2PX 0.00462 0.02524 -0.05128 -0.05317 -0.12296 144 2PY -0.00423 0.05977 -0.13131 -0.13988 -0.22008 145 2PZ -0.00299 -0.02419 0.04932 0.05322 0.13944 146 3S 0.00493 0.02101 -0.05476 0.02476 0.03596 147 3PX 0.00489 0.00730 -0.01640 -0.03749 -0.04935 148 3PY -0.00317 0.03520 -0.07589 -0.08018 -0.13398 149 3PZ -0.00198 -0.00644 0.01408 0.01328 0.06653 150 4XX -0.00028 0.00031 -0.00092 -0.00985 -0.00249 151 4YY 0.00000 -0.00712 0.01322 0.01104 0.01051 152 4ZZ 0.00022 0.00033 -0.00065 0.00018 -0.00110 153 4XY -0.00030 -0.00305 0.00578 -0.00349 0.00263 154 4XZ -0.00015 0.00130 -0.00169 0.00297 -0.00092 155 4YZ -0.00001 0.00368 -0.00686 -0.00513 -0.00521 156 20 C 1S 0.00057 -0.00315 0.00671 0.01114 0.00217 157 2S -0.00103 0.00630 -0.01755 -0.02806 -0.00475 158 2PX -0.00606 -0.00913 0.02192 0.02081 0.03533 159 2PY 0.00444 -0.01013 0.03219 0.01617 -0.02088 160 2PZ -0.00383 0.00381 -0.01019 -0.02270 -0.03816 161 3S -0.00660 0.00668 -0.01115 -0.04028 0.01437 162 3PX -0.00103 -0.00601 0.01086 0.01476 0.02863 163 3PY 0.00090 -0.00710 0.01567 0.00227 -0.02779 164 3PZ -0.00985 0.00104 0.00197 -0.01111 -0.02415 165 4XX -0.00018 -0.00035 0.00108 0.00363 -0.00023 166 4YY -0.00042 0.00096 -0.00240 -0.00310 -0.00266 167 4ZZ 0.00012 -0.00113 0.00264 0.00371 0.00408 168 4XY -0.00103 -0.00146 0.00346 0.00387 0.00847 169 4XZ -0.00048 0.00001 -0.00074 -0.00314 -0.00029 170 4YZ -0.00077 0.00168 -0.00394 -0.00432 -0.00717 171 21 H 1S 0.00362 -0.00734 0.02026 0.01911 0.03007 172 2S 0.00234 -0.00777 0.02246 0.02697 0.03202 173 22 C 1S -0.00151 -0.00316 0.00672 0.01114 -0.00217 174 2S 0.00011 0.00630 -0.01756 -0.02807 0.00473 175 2PX 0.01518 -0.00913 0.02192 0.02080 -0.03529 176 2PY -0.00607 0.01013 -0.03218 -0.01615 -0.02091 177 2PZ 0.00958 0.00381 -0.01021 -0.02272 0.03814 178 3S 0.00975 0.00669 -0.01117 -0.04028 -0.01439 179 3PX 0.00672 -0.00601 0.01085 0.01474 -0.02861 180 3PY -0.00050 0.00710 -0.01567 -0.00224 -0.02781 181 3PZ 0.01873 0.00104 0.00197 -0.01111 0.02413 182 4XX 0.00029 -0.00035 0.00109 0.00363 0.00023 183 4YY -0.00018 0.00097 -0.00241 -0.00311 0.00267 184 4ZZ 0.00021 -0.00113 0.00264 0.00371 -0.00409 185 4XY -0.00046 0.00146 -0.00346 -0.00387 0.00847 186 4XZ 0.00056 0.00001 -0.00075 -0.00315 0.00029 187 4YZ -0.00024 -0.00168 0.00394 0.00431 -0.00716 188 23 H 1S -0.00036 -0.00735 0.02026 0.01912 -0.03006 189 2S 0.00494 -0.00777 0.02246 0.02699 -0.03200 111 112 113 114 115 111 2PZ 0.42493 112 3S 0.05588 0.23350 113 3PX 0.01403 -0.01607 0.06205 114 3PY -0.00003 -0.00001 0.00000 0.02607 115 3PZ 0.14522 0.02151 0.00376 -0.00001 0.06494 116 4XX -0.00914 0.00239 -0.00680 0.00000 0.00047 117 4YY -0.01615 -0.01289 0.00513 0.00000 -0.00463 118 4ZZ 0.02328 0.00320 0.00204 0.00000 0.00358 119 4XY 0.00000 0.00000 0.00000 0.00389 0.00000 120 4XZ 0.01231 0.00368 -0.00378 0.00000 0.00399 121 4YZ -0.00002 -0.00001 0.00000 -0.00288 0.00000 122 16 H 1S -0.06534 0.10661 -0.09598 -0.00001 -0.00321 123 2S -0.07300 0.03008 -0.06959 -0.00001 0.00206 124 17 H 1S 0.26778 0.11638 0.01748 -0.00003 0.08286 125 2S 0.21792 0.04305 0.01689 -0.00002 0.04493 126 18 O 1S 0.01501 0.02924 0.00403 0.00234 -0.00333 127 2S -0.03598 -0.07391 -0.00862 -0.00203 0.00685 128 2PX 0.05828 -0.03116 0.00236 0.04750 0.06073 129 2PY -0.14519 0.09641 0.05246 -0.01935 -0.05203 130 2PZ -0.05268 0.02271 0.04082 -0.06254 0.03537 131 3S -0.02664 -0.13767 -0.01708 0.00628 0.01927 132 3PX 0.01735 -0.00868 0.00189 0.02069 0.03708 133 3PY -0.08590 0.05611 0.03032 -0.00871 -0.03009 134 3PZ -0.03968 -0.00199 0.02005 -0.03358 0.02607 135 4XX 0.00035 0.00126 -0.00281 0.00039 0.00025 136 4YY -0.01121 0.00987 0.00395 -0.00111 -0.00408 137 4ZZ 0.00932 0.00118 0.00003 -0.00049 0.00221 138 4XY 0.00411 -0.00446 0.00213 0.00188 0.00299 139 4XZ -0.00265 -0.00062 0.00170 -0.00024 -0.00123 140 4YZ 0.00219 0.00523 0.00267 -0.00254 0.00263 141 19 O 1S 0.01499 0.02924 0.00403 -0.00234 -0.00333 142 2S -0.03594 -0.07391 -0.00862 0.00203 0.00686 143 2PX 0.05817 -0.03116 0.00238 -0.04755 0.06070 144 2PY 0.14509 -0.09644 -0.05249 -0.01943 0.05200 145 2PZ -0.05247 0.02266 0.04079 0.06252 0.03547 146 3S -0.02660 -0.13767 -0.01708 -0.00629 0.01927 147 3PX 0.01730 -0.00867 0.00190 -0.02072 0.03707 148 3PY 0.08584 -0.05611 -0.03033 -0.00876 0.03008 149 3PZ -0.03956 -0.00202 0.02003 0.03356 0.02613 150 4XX 0.00035 0.00126 -0.00281 -0.00039 0.00025 151 4YY -0.01120 0.00987 0.00396 0.00112 -0.00407 152 4ZZ 0.00931 0.00118 0.00003 0.00049 0.00220 153 4XY -0.00410 0.00446 -0.00213 0.00188 -0.00299 154 4XZ -0.00265 -0.00061 0.00170 0.00024 -0.00123 155 4YZ -0.00221 -0.00522 -0.00267 -0.00254 -0.00264 156 20 C 1S -0.00866 0.00987 0.00779 0.00139 -0.00626 157 2S 0.02120 -0.01225 -0.01318 -0.00393 0.01179 158 2PX -0.03429 0.04433 0.01209 0.03157 -0.03279 159 2PY -0.02129 0.05398 0.01702 -0.00042 -0.02176 160 2PZ 0.00268 -0.00797 -0.01129 -0.03294 -0.00871 161 3S 0.03383 0.00699 -0.01714 0.00616 0.00195 162 3PX -0.02618 0.01790 0.00544 0.00960 -0.02104 163 3PY -0.00359 0.02482 0.00312 -0.00233 -0.01080 164 3PZ -0.00502 0.01203 -0.00396 -0.00879 -0.01368 165 4XX -0.00250 -0.00051 -0.00005 -0.00246 -0.00320 166 4YY 0.00292 -0.00181 -0.00128 0.00101 0.00131 167 4ZZ -0.00353 0.00211 0.00287 0.00153 0.00096 168 4XY -0.00433 0.00259 0.00192 0.00349 -0.00042 169 4XZ 0.00326 0.00120 -0.00119 0.00166 -0.00022 170 4YZ 0.00376 -0.00487 -0.00177 -0.00356 0.00289 171 21 H 1S -0.01933 0.02999 0.01340 0.02407 -0.00661 172 2S -0.03244 0.02716 0.01776 0.02345 -0.00695 173 22 C 1S -0.00866 0.00988 0.00779 -0.00139 -0.00627 174 2S 0.02121 -0.01226 -0.01318 0.00393 0.01181 175 2PX -0.03432 0.04433 0.01209 -0.03153 -0.03280 176 2PY 0.02127 -0.05397 -0.01701 -0.00046 0.02176 177 2PZ 0.00271 -0.00801 -0.01131 0.03295 -0.00867 178 3S 0.03382 0.00697 -0.01714 -0.00616 0.00196 179 3PX -0.02619 0.01789 0.00543 -0.00957 -0.02104 180 3PY 0.00356 -0.02482 -0.00311 -0.00234 0.01079 181 3PZ -0.00501 0.01203 -0.00396 0.00880 -0.01368 182 4XX -0.00250 -0.00051 -0.00005 0.00246 -0.00320 183 4YY 0.00292 -0.00182 -0.00128 -0.00101 0.00132 184 4ZZ -0.00353 0.00211 0.00287 -0.00153 0.00096 185 4XY 0.00433 -0.00259 -0.00192 0.00349 0.00042 186 4XZ 0.00327 0.00119 -0.00119 -0.00166 -0.00022 187 4YZ -0.00376 0.00486 0.00177 -0.00356 -0.00289 188 23 H 1S -0.01936 0.02999 0.01341 -0.02407 -0.00664 189 2S -0.03247 0.02717 0.01776 -0.02344 -0.00698 116 117 118 119 120 116 4XX 0.00335 117 4YY -0.00124 0.00343 118 4ZZ -0.00166 -0.00138 0.00350 119 4XY 0.00000 0.00000 0.00000 0.00248 120 4XZ 0.00011 -0.00051 0.00014 0.00000 0.00106 121 4YZ 0.00000 0.00000 0.00000 -0.00102 0.00000 122 16 H 1S 0.02033 -0.01191 -0.01176 0.00000 0.00525 123 2S 0.02111 -0.00689 -0.01530 0.00000 0.00339 124 17 H 1S -0.01123 -0.01262 0.02042 0.00000 0.00573 125 2S -0.01622 -0.00902 0.02416 0.00000 0.00381 126 18 O 1S 0.00248 -0.00615 0.00216 0.00391 0.00149 127 2S -0.00539 0.01470 -0.00417 -0.00925 -0.00368 128 2PX 0.02408 -0.01377 -0.00781 -0.00687 -0.00132 129 2PY 0.00103 -0.00406 0.00110 -0.01985 -0.01287 130 2PZ 0.00835 0.01597 -0.02692 -0.01749 0.00134 131 3S -0.00774 0.02321 -0.00867 -0.00751 -0.00155 132 3PX 0.01644 -0.00749 -0.00797 -0.00700 -0.00096 133 3PY 0.00130 -0.00301 0.00069 -0.01253 -0.00777 134 3PZ 0.00820 0.00989 -0.01913 -0.01068 0.00088 135 4XX 0.00094 -0.00058 -0.00039 -0.00007 0.00035 136 4YY -0.00003 -0.00031 0.00013 -0.00082 -0.00098 137 4ZZ -0.00048 -0.00042 0.00081 0.00036 0.00037 138 4XY 0.00079 -0.00053 -0.00004 -0.00052 -0.00029 139 4XZ -0.00011 0.00031 -0.00027 0.00012 -0.00004 140 4YZ 0.00001 0.00060 -0.00083 -0.00065 0.00020 141 19 O 1S 0.00248 -0.00616 0.00217 -0.00392 0.00149 142 2S -0.00539 0.01472 -0.00418 0.00925 -0.00367 143 2PX 0.02408 -0.01379 -0.00779 0.00688 -0.00132 144 2PY -0.00103 0.00402 -0.00106 -0.01987 0.01285 145 2PZ 0.00835 0.01596 -0.02692 0.01748 0.00136 146 3S -0.00774 0.02322 -0.00867 0.00751 -0.00155 147 3PX 0.01644 -0.00750 -0.00796 0.00700 -0.00096 148 3PY -0.00130 0.00299 -0.00066 -0.01255 0.00776 149 3PZ 0.00819 0.00988 -0.01913 0.01067 0.00089 150 4XX 0.00094 -0.00058 -0.00039 0.00007 0.00035 151 4YY -0.00003 -0.00031 0.00013 0.00082 -0.00098 152 4ZZ -0.00048 -0.00042 0.00081 -0.00036 0.00037 153 4XY -0.00079 0.00054 0.00004 -0.00052 0.00029 154 4XZ -0.00011 0.00031 -0.00027 -0.00012 -0.00004 155 4YZ -0.00001 -0.00060 0.00083 -0.00065 -0.00020 156 20 C 1S -0.00162 0.00217 -0.00094 -0.00103 0.00004 157 2S 0.00400 -0.00464 0.00176 0.00239 -0.00046 158 2PX -0.00735 0.00888 -0.00479 -0.00015 0.00443 159 2PY 0.00167 -0.00517 0.00206 -0.00067 0.00026 160 2PZ 0.00610 -0.00719 0.00340 0.00422 -0.00260 161 3S 0.00032 -0.00421 0.00360 0.00110 0.00244 162 3PX -0.00299 0.00355 -0.00141 0.00345 0.00084 163 3PY -0.00046 -0.00211 0.00190 -0.00191 0.00049 164 3PZ 0.00146 -0.00332 0.00199 -0.00079 -0.00028 165 4XX -0.00073 -0.00023 0.00112 -0.00018 -0.00044 166 4YY -0.00007 0.00019 -0.00013 -0.00054 0.00030 167 4ZZ 0.00058 0.00040 -0.00110 0.00069 -0.00005 168 4XY 0.00016 0.00003 -0.00034 0.00038 -0.00031 169 4XZ -0.00060 0.00024 0.00016 -0.00063 0.00052 170 4YZ 0.00033 0.00008 -0.00022 0.00005 0.00015 171 21 H 1S -0.00057 0.00081 -0.00195 0.00002 0.00069 172 2S 0.00091 0.00129 -0.00371 -0.00014 -0.00044 173 22 C 1S -0.00162 0.00217 -0.00094 0.00103 0.00005 174 2S 0.00400 -0.00464 0.00176 -0.00239 -0.00046 175 2PX -0.00735 0.00889 -0.00479 0.00015 0.00444 176 2PY -0.00167 0.00517 -0.00206 -0.00067 -0.00026 177 2PZ 0.00610 -0.00718 0.00340 -0.00422 -0.00260 178 3S 0.00032 -0.00421 0.00361 -0.00110 0.00244 179 3PX -0.00299 0.00355 -0.00142 -0.00345 0.00084 180 3PY 0.00046 0.00211 -0.00190 -0.00191 -0.00049 181 3PZ 0.00146 -0.00332 0.00199 0.00079 -0.00028 182 4XX -0.00073 -0.00023 0.00112 0.00018 -0.00044 183 4YY -0.00007 0.00019 -0.00013 0.00054 0.00030 184 4ZZ 0.00058 0.00040 -0.00110 -0.00069 -0.00005 185 4XY -0.00016 -0.00003 0.00034 0.00038 0.00031 186 4XZ -0.00060 0.00024 0.00016 0.00063 0.00052 187 4YZ -0.00033 -0.00008 0.00022 0.00005 -0.00015 188 23 H 1S -0.00057 0.00081 -0.00195 -0.00002 0.00069 189 2S 0.00091 0.00129 -0.00371 0.00015 -0.00044 121 122 123 124 125 121 4YZ 0.00274 122 16 H 1S 0.00000 0.22350 123 2S 0.00001 0.17400 0.16575 124 17 H 1S -0.00002 -0.04299 -0.08220 0.22400 125 2S -0.00002 -0.08901 -0.12032 0.18435 0.19868 126 18 O 1S -0.00458 0.01026 0.00569 0.00889 0.00532 127 2S 0.01105 -0.02489 -0.01480 -0.02015 -0.01017 128 2PX -0.01703 0.06500 0.11692 -0.02511 -0.08180 129 2PY 0.02150 -0.01388 -0.03141 -0.01450 -0.02788 130 2PZ -0.00887 0.02893 0.07571 -0.07387 -0.15907 131 3S 0.00927 -0.04013 -0.01081 -0.04562 -0.02896 132 3PX -0.01035 0.05426 0.08764 -0.02836 -0.07361 133 3PY 0.01359 -0.00602 -0.01564 -0.00973 -0.01831 134 3PZ -0.00785 0.03095 0.06852 -0.06365 -0.12019 135 4XX -0.00048 0.00638 0.00588 -0.00188 -0.00272 136 4YY 0.00102 -0.00047 -0.00281 0.00010 -0.00145 137 4ZZ -0.00007 -0.00215 -0.00286 0.00617 0.00636 138 4XY -0.00044 -0.00191 0.00179 -0.00032 -0.00176 139 4XZ -0.00032 -0.00194 -0.00098 -0.00216 -0.00178 140 4YZ -0.00038 0.00018 0.00080 0.00169 -0.00307 141 19 O 1S 0.00457 0.01026 0.00569 0.00889 0.00532 142 2S -0.01104 -0.02489 -0.01480 -0.02015 -0.01017 143 2PX 0.01703 0.06500 0.11694 -0.02512 -0.08183 144 2PY 0.02150 0.01386 0.03137 0.01455 0.02798 145 2PZ 0.00892 0.02895 0.07576 -0.07387 -0.15909 146 3S -0.00924 -0.04014 -0.01082 -0.04560 -0.02893 147 3PX 0.01035 0.05427 0.08764 -0.02837 -0.07363 148 3PY 0.01359 0.00600 0.01561 0.00977 0.01837 149 3PZ 0.00789 0.03096 0.06855 -0.06366 -0.12021 150 4XX 0.00048 0.00638 0.00588 -0.00188 -0.00272 151 4YY -0.00102 -0.00047 -0.00281 0.00010 -0.00146 152 4ZZ 0.00007 -0.00215 -0.00286 0.00616 0.00636 153 4XY -0.00044 0.00191 -0.00179 0.00033 0.00176 154 4XZ 0.00032 -0.00194 -0.00098 -0.00215 -0.00178 155 4YZ -0.00038 -0.00018 -0.00080 -0.00169 0.00307 156 20 C 1S 0.00000 -0.00480 -0.00436 -0.00290 -0.00329 157 2S 0.00011 0.01264 0.01308 0.00541 0.00507 158 2PX 0.00419 -0.02126 -0.04174 -0.00915 0.00166 159 2PY 0.00250 0.00578 -0.00555 0.00537 0.00257 160 2PZ 0.00144 0.01275 0.00475 0.00813 0.02479 161 3S -0.00005 0.00895 -0.00501 0.02077 0.03060 162 3PX 0.00061 -0.01225 -0.02404 -0.00568 0.00486 163 3PY 0.00298 0.00074 -0.00974 0.00940 0.01303 164 3PZ 0.00240 0.00418 -0.00721 0.00564 0.01767 165 4XX -0.00103 -0.00346 -0.00561 0.00242 0.00650 166 4YY 0.00052 0.00042 0.00070 0.00013 0.00011 167 4ZZ 0.00028 0.00137 0.00375 -0.00360 -0.00765 168 4XY -0.00013 0.00038 0.00106 -0.00183 -0.00380 169 4XZ 0.00021 -0.00037 -0.00177 0.00183 0.00289 170 4YZ 0.00040 0.00170 0.00353 -0.00070 -0.00148 171 21 H 1S 0.00063 -0.00082 -0.00206 -0.00730 -0.01841 172 2S 0.00038 0.00159 0.00587 -0.01729 -0.03273 173 22 C 1S 0.00001 -0.00481 -0.00436 -0.00290 -0.00328 174 2S -0.00012 0.01264 0.01310 0.00541 0.00506 175 2PX -0.00418 -0.02124 -0.04171 -0.00917 0.00163 176 2PY 0.00250 -0.00579 0.00555 -0.00538 -0.00260 177 2PZ -0.00145 0.01275 0.00476 0.00812 0.02478 178 3S 0.00005 0.00895 -0.00501 0.02076 0.03059 179 3PX -0.00060 -0.01224 -0.02403 -0.00569 0.00485 180 3PY 0.00299 -0.00076 0.00973 -0.00940 -0.01304 181 3PZ -0.00240 0.00417 -0.00723 0.00565 0.01768 182 4XX 0.00103 -0.00346 -0.00562 0.00242 0.00650 183 4YY -0.00052 0.00043 0.00070 0.00013 0.00011 184 4ZZ -0.00027 0.00137 0.00375 -0.00360 -0.00764 185 4XY -0.00013 -0.00038 -0.00106 0.00183 0.00380 186 4XZ -0.00022 -0.00037 -0.00177 0.00183 0.00289 187 4YZ 0.00040 -0.00170 -0.00353 0.00070 0.00148 188 23 H 1S -0.00063 -0.00082 -0.00207 -0.00729 -0.01839 189 2S -0.00038 0.00157 0.00585 -0.01728 -0.03270 126 127 128 129 130 126 18 O 1S 2.07557 127 2S -0.17799 0.50359 128 2PX 0.01250 -0.02848 0.64788 129 2PY 0.03973 -0.07465 0.02586 0.66562 130 2PZ -0.00478 0.00376 0.13783 -0.04097 0.71651 131 3S -0.24523 0.59251 -0.04937 -0.22001 0.05279 132 3PX 0.00937 -0.02092 0.40596 0.03486 0.15872 133 3PY 0.02573 -0.04921 0.03535 0.42237 -0.03762 134 3PZ -0.00453 0.00464 0.14601 -0.04614 0.46281 135 4XX -0.01520 -0.00285 0.01347 -0.00530 0.00322 136 4YY -0.01267 -0.00834 -0.00249 0.04105 -0.00244 137 4ZZ -0.01397 -0.00547 -0.00533 -0.00589 -0.00732 138 4XY 0.00150 -0.00343 0.02796 0.00807 0.00450 139 4XZ 0.00372 -0.00792 -0.00237 -0.00090 0.00742 140 4YZ -0.00139 0.00292 0.00402 -0.00308 0.02923 141 19 O 1S 0.00092 -0.00175 0.00451 0.01104 -0.00932 142 2S -0.00175 0.00434 -0.00772 -0.02887 0.01773 143 2PX 0.00452 -0.00773 0.00554 -0.00094 0.01625 144 2PY -0.01104 0.02886 0.00091 0.13550 -0.00567 145 2PZ -0.00933 0.01774 0.01623 0.00577 0.00701 146 3S -0.01294 0.02675 -0.03681 -0.05940 0.07063 147 3PX 0.00662 -0.01439 0.00626 -0.00135 0.00569 148 3PY -0.00453 0.01240 0.00192 0.10448 -0.01079 149 3PZ -0.01027 0.02058 0.00998 0.00176 0.01671 150 4XX 0.00031 -0.00032 0.00140 -0.00226 -0.00269 151 4YY 0.00035 -0.00120 -0.00051 0.00223 0.00072 152 4ZZ -0.00024 0.00068 0.00158 -0.00197 -0.00342 153 4XY -0.00079 0.00193 -0.00037 0.00332 -0.00069 154 4XZ -0.00022 0.00068 -0.00132 0.00299 0.00072 155 4YZ 0.00075 -0.00177 -0.00020 -0.00194 -0.00060 156 20 C 1S -0.00177 0.00716 0.01257 0.02271 0.00201 157 2S 0.00495 -0.01548 -0.02729 -0.05458 -0.00194 158 2PX -0.00446 0.01396 -0.07077 0.02757 -0.04870 159 2PY -0.00162 0.01727 0.03233 0.05836 -0.05119 160 2PZ 0.00858 -0.01589 -0.04708 -0.01343 -0.05769 161 3S -0.01912 0.03954 -0.05190 -0.11866 -0.02264 162 3PX 0.00040 0.00018 -0.06279 -0.01221 -0.04582 163 3PY 0.00867 -0.01382 -0.00294 0.07007 -0.04203 164 3PZ 0.00034 0.00415 -0.01589 0.02569 -0.04489 165 4XX 0.00017 -0.00013 -0.00181 -0.00128 -0.00149 166 4YY -0.00113 0.00172 0.00322 0.00525 -0.00191 167 4ZZ -0.00041 0.00103 0.00311 0.00022 0.00376 168 4XY -0.00019 0.00005 0.00571 0.00352 -0.00395 169 4XZ -0.00019 0.00040 -0.00061 0.00129 -0.00219 170 4YZ 0.00025 -0.00048 -0.00497 -0.00300 0.00360 171 21 H 1S -0.00352 0.00990 0.02878 0.01996 -0.00584 172 2S -0.00324 0.00968 0.05949 0.04325 0.00662 173 22 C 1S 0.00537 -0.00989 -0.05683 -0.02550 0.03477 174 2S -0.00687 0.01074 0.12361 0.05169 -0.06519 175 2PX 0.02953 -0.06593 -0.16686 -0.09868 0.17837 176 2PY 0.00842 -0.03097 -0.10833 -0.03179 0.07015 177 2PZ -0.02341 0.05396 0.18557 0.06636 -0.08068 178 3S 0.03365 -0.08566 0.03604 0.06388 -0.07379 179 3PX -0.00189 0.00926 -0.02841 0.00553 0.06531 180 3PY 0.00927 -0.02011 -0.01433 0.04340 0.02439 181 3PZ 0.00881 -0.02163 0.03339 0.00084 -0.03148 182 4XX -0.00408 0.01018 -0.00967 0.01247 -0.02965 183 4YY 0.00187 -0.00416 -0.00836 -0.01671 0.00733 184 4ZZ -0.00015 0.00085 0.01393 0.00483 0.02319 185 4XY -0.00472 0.01095 0.00471 -0.01113 -0.01509 186 4XZ 0.00481 -0.01111 -0.02046 -0.01397 0.00359 187 4YZ 0.00418 -0.00916 -0.01405 0.00987 -0.00086 188 23 H 1S 0.01458 -0.02981 -0.01401 0.01734 0.04334 189 2S 0.01572 -0.03188 -0.01597 0.02194 0.07310 131 132 133 134 135 131 3S 0.75619 132 3PX -0.03225 0.26575 133 3PY -0.14006 0.03224 0.26982 134 3PZ 0.04140 0.13781 -0.03454 0.30849 135 4XX -0.00420 0.00784 -0.00286 0.00301 0.00104 136 4YY -0.01836 -0.00029 0.02560 -0.00326 -0.00033 137 4ZZ -0.00646 -0.00401 -0.00371 -0.00472 0.00002 138 4XY -0.00490 0.01726 0.00593 0.00506 0.00037 139 4XZ -0.00741 -0.00077 -0.00087 0.00424 -0.00009 140 4YZ 0.00413 0.00508 -0.00252 0.01812 0.00023 141 19 O 1S -0.01295 0.00662 0.00453 -0.01027 0.00031 142 2S 0.02676 -0.01438 -0.01241 0.02057 -0.00032 143 2PX -0.03680 0.00627 -0.00194 0.00999 0.00140 144 2PY 0.05939 0.00133 0.10448 -0.00170 0.00226 145 2PZ 0.07072 0.00568 0.01087 0.01670 -0.00269 146 3S 0.08394 -0.02856 -0.02904 0.05946 -0.00148 147 3PX -0.02856 0.00661 -0.00117 0.00631 0.00031 148 3PY 0.02903 0.00115 0.07828 -0.00614 0.00118 149 3PZ 0.05952 0.00631 0.00620 0.02059 -0.00184 150 4XX -0.00148 0.00031 -0.00118 -0.00184 0.00050 151 4YY -0.00513 0.00009 0.00014 -0.00021 -0.00026 152 4ZZ 0.00135 0.00074 -0.00094 -0.00229 -0.00004 153 4XY 0.00244 0.00007 0.00244 -0.00040 0.00010 154 4XZ 0.00058 -0.00070 0.00180 0.00023 -0.00005 155 4YZ -0.00258 0.00036 -0.00155 -0.00015 0.00000 156 20 C 1S -0.00338 0.00942 0.01410 0.00237 0.00027 157 2S -0.00398 -0.02047 -0.03728 -0.00391 0.00014 158 2PX 0.01644 -0.05944 0.01914 -0.04773 0.00368 159 2PY -0.03055 0.01730 0.03999 -0.04110 0.00416 160 2PZ -0.06696 -0.04759 -0.01433 -0.05147 0.00503 161 3S 0.06993 -0.04014 -0.07832 -0.02368 0.00130 162 3PX -0.00817 -0.05124 -0.00941 -0.03964 0.00203 163 3PY -0.04760 -0.00650 0.04594 -0.03259 0.00205 164 3PZ -0.02587 -0.02005 0.01467 -0.03817 0.00335 165 4XX -0.00333 -0.00099 -0.00137 -0.00131 -0.00005 166 4YY 0.00284 0.00167 0.00393 -0.00071 0.00009 167 4ZZ 0.00163 0.00235 0.00031 0.00283 -0.00001 168 4XY 0.00090 0.00407 0.00219 -0.00122 -0.00046 169 4XZ 0.00219 -0.00032 0.00114 -0.00133 -0.00004 170 4YZ -0.00023 -0.00223 -0.00193 0.00308 -0.00020 171 21 H 1S 0.01898 0.02013 0.01569 -0.00328 -0.00004 172 2S 0.01365 0.04089 0.03097 0.00725 0.00016 173 22 C 1S 0.01402 -0.02658 -0.01947 0.01512 -0.00368 174 2S -0.02639 0.06226 0.03880 -0.02655 0.00604 175 2PX -0.06856 -0.10150 -0.07146 0.08267 0.00642 176 2PY 0.04042 -0.05731 -0.02510 0.04076 -0.00824 177 2PZ 0.04690 0.09085 0.04918 -0.05656 0.00738 178 3S -0.14500 0.00385 0.04537 -0.04402 0.00706 179 3PX 0.00224 -0.02097 0.00214 0.02603 0.00484 180 3PY -0.00577 -0.00217 0.02759 0.01820 -0.00343 181 3PZ -0.03623 0.00669 0.00146 -0.02936 0.00474 182 4XX 0.00914 -0.00839 0.00827 -0.02041 -0.00053 183 4YY -0.00036 -0.00483 -0.01109 0.00452 -0.00009 184 4ZZ -0.00055 0.01120 0.00302 0.01586 0.00032 185 4XY 0.01373 0.00028 -0.00644 -0.00910 0.00036 186 4XZ -0.00832 -0.01239 -0.00952 0.00057 -0.00026 187 4YZ -0.01643 -0.00877 0.00552 -0.00239 0.00009 188 23 H 1S -0.07739 -0.00236 0.00922 0.03207 0.00288 189 2S -0.06866 0.00175 0.01052 0.04918 0.00109 136 137 138 139 140 136 4YY 0.00294 137 4ZZ -0.00023 0.00079 138 4XY 0.00030 -0.00034 0.00161 139 4XZ 0.00005 -0.00011 -0.00008 0.00045 140 4YZ -0.00015 -0.00019 -0.00006 0.00028 0.00151 141 19 O 1S 0.00035 -0.00024 0.00079 -0.00022 -0.00075 142 2S -0.00120 0.00068 -0.00193 0.00068 0.00177 143 2PX -0.00051 0.00158 0.00037 -0.00132 0.00019 144 2PY -0.00223 0.00197 0.00332 -0.00299 -0.00195 145 2PZ 0.00072 -0.00342 0.00069 0.00072 0.00060 146 3S -0.00514 0.00135 -0.00244 0.00058 0.00257 147 3PX 0.00009 0.00074 -0.00007 -0.00070 -0.00036 148 3PY -0.00014 0.00093 0.00244 -0.00179 -0.00155 149 3PZ -0.00022 -0.00230 0.00041 0.00023 0.00015 150 4XX -0.00026 -0.00004 -0.00010 -0.00005 0.00000 151 4YY 0.00085 -0.00029 -0.00011 0.00015 0.00014 152 4ZZ -0.00029 0.00025 0.00002 -0.00008 -0.00004 153 4XY 0.00011 -0.00002 -0.00029 -0.00001 0.00012 154 4XZ 0.00015 -0.00008 0.00001 0.00004 0.00002 155 4YZ -0.00014 0.00004 0.00012 -0.00002 -0.00034 156 20 C 1S 0.00139 0.00102 -0.00070 0.00006 0.00092 157 2S -0.00233 -0.00120 0.00154 -0.00020 -0.00213 158 2PX 0.00091 -0.00256 -0.00303 0.00117 0.00170 159 2PY 0.00258 0.00251 -0.00608 0.00136 0.00473 160 2PZ 0.00125 -0.00056 -0.00086 -0.00027 -0.00039 161 3S -0.00668 -0.00190 -0.00119 0.00024 -0.00089 162 3PX 0.00009 -0.00056 -0.00307 0.00084 0.00049 163 3PY 0.00370 0.00107 -0.00152 -0.00009 0.00056 164 3PZ 0.00190 -0.00081 -0.00019 -0.00043 -0.00012 165 4XX 0.00012 0.00028 -0.00034 0.00007 0.00012 166 4YY 0.00005 -0.00010 0.00045 -0.00027 -0.00028 167 4ZZ 0.00004 -0.00004 -0.00018 0.00014 0.00037 168 4XY 0.00039 -0.00010 0.00033 -0.00002 -0.00037 169 4XZ -0.00013 0.00003 0.00009 -0.00007 -0.00016 170 4YZ -0.00029 0.00046 -0.00023 -0.00020 -0.00002 171 21 H 1S 0.00060 -0.00074 -0.00077 0.00091 0.00110 172 2S 0.00203 -0.00139 0.00066 0.00084 0.00143 173 22 C 1S -0.00126 -0.00089 -0.00464 0.00489 0.00277 174 2S 0.00120 0.00060 0.00907 -0.00779 -0.00505 175 2PX -0.00466 -0.00146 -0.00889 0.00430 0.01130 176 2PY -0.00050 -0.00487 0.00339 0.00310 -0.00410 177 2PZ 0.00290 -0.00969 0.01056 0.00128 -0.00184 178 3S 0.00255 0.00268 0.00459 -0.00512 -0.00392 179 3PX -0.00001 -0.00309 -0.00132 0.00089 0.00492 180 3PY 0.00238 -0.00096 0.00224 0.00065 -0.00177 181 3PZ 0.00049 -0.00347 0.00177 0.00175 0.00035 182 4XX 0.00073 -0.00006 -0.00044 -0.00015 -0.00104 183 4YY -0.00086 0.00012 -0.00033 0.00020 0.00016 184 4ZZ 0.00021 -0.00011 0.00031 0.00014 0.00112 185 4XY -0.00086 0.00000 0.00003 -0.00023 -0.00036 186 4XZ -0.00067 0.00029 -0.00095 0.00045 0.00013 187 4YZ 0.00082 0.00035 -0.00054 -0.00007 0.00011 188 23 H 1S 0.00091 0.00570 -0.00313 -0.00366 0.00319 189 2S 0.00185 0.00403 -0.00327 -0.00123 0.00428 141 142 143 144 145 141 19 O 1S 2.07557 142 2S -0.17799 0.50359 143 2PX 0.01250 -0.02849 0.64786 144 2PY -0.03973 0.07464 -0.02596 0.66553 145 2PZ -0.00480 0.00380 0.13784 0.04096 0.71661 146 3S -0.24523 0.59251 -0.04938 0.21997 0.05286 147 3PX 0.00937 -0.02091 0.40595 -0.03498 0.15870 148 3PY -0.02572 0.04921 -0.03546 0.42229 0.03764 149 3PZ -0.00454 0.00466 0.14599 0.04614 0.46293 150 4XX -0.01520 -0.00285 0.01348 0.00530 0.00322 151 4YY -0.01267 -0.00833 -0.00249 -0.04104 -0.00244 152 4ZZ -0.01397 -0.00548 -0.00534 0.00589 -0.00734 153 4XY -0.00150 0.00344 -0.02796 0.00807 -0.00450 154 4XZ 0.00372 -0.00792 -0.00238 0.00090 0.00742 155 4YZ 0.00139 -0.00292 -0.00401 -0.00309 -0.02923 156 20 C 1S 0.00536 -0.00988 -0.05683 0.02546 0.03477 157 2S -0.00687 0.01073 0.12359 -0.05162 -0.06520 158 2PX 0.02953 -0.06593 -0.16696 0.09854 0.17837 159 2PY -0.00840 0.03092 0.10819 -0.03168 -0.07008 160 2PZ -0.02341 0.05397 0.18561 -0.06629 -0.08079 161 3S 0.03366 -0.08566 0.03606 -0.06380 -0.07379 162 3PX -0.00188 0.00924 -0.02844 -0.00557 0.06531 163 3PY -0.00926 0.02010 0.01429 0.04339 -0.02437 164 3PZ 0.00880 -0.02160 0.03343 -0.00078 -0.03145 165 4XX -0.00408 0.01018 -0.00966 -0.01245 -0.02967 166 4YY 0.00187 -0.00417 -0.00838 0.01668 0.00734 167 4ZZ -0.00015 0.00086 0.01394 -0.00483 0.02319 168 4XY 0.00471 -0.01093 -0.00470 -0.01115 0.01507 169 4XZ 0.00482 -0.01112 -0.02047 0.01395 0.00360 170 4YZ -0.00418 0.00915 0.01402 0.00989 0.00086 171 21 H 1S 0.01458 -0.02981 -0.01399 -0.01736 0.04334 172 2S 0.01571 -0.03186 -0.01593 -0.02196 0.07314 173 22 C 1S -0.00177 0.00716 0.01256 -0.02271 0.00198 174 2S 0.00495 -0.01547 -0.02726 0.05459 -0.00186 175 2PX -0.00445 0.01396 -0.07075 -0.02752 -0.04869 176 2PY 0.00162 -0.01726 -0.03229 0.05830 0.05126 177 2PZ 0.00858 -0.01591 -0.04711 0.01351 -0.05764 178 3S -0.01911 0.03952 -0.05189 0.11864 -0.02254 179 3PX 0.00040 0.00018 -0.06278 0.01228 -0.04578 180 3PY -0.00866 0.01381 0.00293 0.07003 0.04208 181 3PZ 0.00034 0.00415 -0.01591 -0.02563 -0.04493 182 4XX 0.00017 -0.00013 -0.00182 0.00128 -0.00149 183 4YY -0.00113 0.00172 0.00322 -0.00525 -0.00191 184 4ZZ -0.00041 0.00103 0.00312 -0.00022 0.00376 185 4XY 0.00019 -0.00005 -0.00571 0.00352 0.00395 186 4XZ -0.00019 0.00040 -0.00061 -0.00129 -0.00219 187 4YZ -0.00025 0.00048 0.00497 -0.00300 -0.00360 188 23 H 1S -0.00352 0.00990 0.02877 -0.01996 -0.00588 189 2S -0.00323 0.00967 0.05948 -0.04328 0.00653 146 147 148 149 150 146 3S 0.75619 147 3PX -0.03226 0.26574 148 3PY 0.14004 -0.03234 0.26977 149 3PZ 0.04144 0.13778 0.03455 0.30860 150 4XX -0.00420 0.00784 0.00286 0.00301 0.00104 151 4YY -0.01835 -0.00028 -0.02559 -0.00326 -0.00033 152 4ZZ -0.00647 -0.00401 0.00371 -0.00474 0.00002 153 4XY 0.00490 -0.01726 0.00594 -0.00506 -0.00037 154 4XZ -0.00741 -0.00078 0.00087 0.00424 -0.00009 155 4YZ -0.00414 -0.00508 -0.00253 -0.01812 -0.00023 156 20 C 1S 0.01405 -0.02657 0.01945 0.01513 -0.00369 157 2S -0.02642 0.06225 -0.03877 -0.02657 0.00605 158 2PX -0.06858 -0.10156 0.07141 0.08268 0.00641 159 2PY -0.04043 0.05725 -0.02504 -0.04073 0.00823 160 2PZ 0.04689 0.09088 -0.04914 -0.05664 0.00739 161 3S -0.14504 0.00385 -0.04533 -0.04403 0.00707 162 3PX 0.00221 -0.02099 -0.00215 0.02604 0.00484 163 3PY 0.00576 0.00216 0.02759 -0.01818 0.00343 164 3PZ -0.03620 0.00673 -0.00142 -0.02933 0.00474 165 4XX 0.00915 -0.00838 -0.00826 -0.02042 -0.00053 166 4YY -0.00038 -0.00485 0.01108 0.00453 -0.00009 167 4ZZ -0.00054 0.01121 -0.00302 0.01586 0.00032 168 4XY -0.01372 -0.00028 -0.00645 0.00909 -0.00036 169 4XZ -0.00833 -0.01239 0.00951 0.00057 -0.00026 170 4YZ 0.01642 0.00875 0.00553 0.00238 -0.00009 171 21 H 1S -0.07739 -0.00235 -0.00923 0.03208 0.00288 172 2S -0.06863 0.00178 -0.01053 0.04923 0.00109 173 22 C 1S -0.00338 0.00941 -0.01410 0.00234 0.00027 174 2S -0.00397 -0.02045 0.03729 -0.00385 0.00014 175 2PX 0.01642 -0.05943 -0.01909 -0.04772 0.00368 176 2PY 0.03058 -0.01727 0.03994 0.04118 -0.00416 177 2PZ -0.06693 -0.04761 0.01439 -0.05142 0.00503 178 3S 0.06991 -0.04012 0.07832 -0.02360 0.00129 179 3PX -0.00817 -0.05123 0.00947 -0.03960 0.00203 180 3PY 0.04760 0.00649 0.04591 0.03262 -0.00205 181 3PZ -0.02586 -0.02006 -0.01462 -0.03819 0.00335 182 4XX -0.00333 -0.00099 0.00137 -0.00132 -0.00005 183 4YY 0.00284 0.00166 -0.00393 -0.00071 0.00009 184 4ZZ 0.00163 0.00236 -0.00032 0.00283 -0.00001 185 4XY -0.00090 -0.00407 0.00219 0.00123 0.00046 186 4XZ 0.00219 -0.00033 -0.00114 -0.00133 -0.00004 187 4YZ 0.00023 0.00223 -0.00193 -0.00308 0.00020 188 23 H 1S 0.01897 0.02012 -0.01569 -0.00331 -0.00004 189 2S 0.01362 0.04088 -0.03099 0.00719 0.00016 151 152 153 154 155 151 4YY 0.00294 152 4ZZ -0.00023 0.00079 153 4XY -0.00030 0.00034 0.00161 154 4XZ 0.00005 -0.00011 0.00008 0.00045 155 4YZ 0.00015 0.00019 -0.00006 -0.00028 0.00151 156 20 C 1S -0.00126 -0.00090 0.00464 0.00489 -0.00277 157 2S 0.00120 0.00060 -0.00906 -0.00780 0.00504 158 2PX -0.00464 -0.00147 0.00889 0.00431 -0.01130 159 2PY 0.00050 0.00487 0.00340 -0.00310 -0.00411 160 2PZ 0.00290 -0.00968 -0.01055 0.00127 0.00185 161 3S 0.00255 0.00268 -0.00459 -0.00512 0.00391 162 3PX 0.00000 -0.00309 0.00132 0.00090 -0.00492 163 3PY -0.00238 0.00096 0.00224 -0.00065 -0.00177 164 3PZ 0.00049 -0.00347 -0.00177 0.00174 -0.00035 165 4XX 0.00073 -0.00005 0.00044 -0.00015 0.00104 166 4YY -0.00086 0.00012 0.00033 0.00020 -0.00017 167 4ZZ 0.00021 -0.00011 -0.00031 0.00014 -0.00112 168 4XY 0.00086 0.00000 0.00003 0.00023 -0.00036 169 4XZ -0.00067 0.00029 0.00095 0.00045 -0.00013 170 4YZ -0.00082 -0.00035 -0.00054 0.00007 0.00011 171 21 H 1S 0.00091 0.00570 0.00313 -0.00366 -0.00319 172 2S 0.00186 0.00403 0.00327 -0.00123 -0.00428 173 22 C 1S 0.00139 0.00101 0.00070 0.00006 -0.00092 174 2S -0.00234 -0.00120 -0.00154 -0.00020 0.00213 175 2PX 0.00091 -0.00256 0.00302 0.00117 -0.00170 176 2PY -0.00259 -0.00250 -0.00608 -0.00136 0.00473 177 2PZ 0.00125 -0.00056 0.00085 -0.00027 0.00040 178 3S -0.00668 -0.00190 0.00119 0.00024 0.00089 179 3PX 0.00009 -0.00056 0.00307 0.00084 -0.00049 180 3PY -0.00370 -0.00107 -0.00152 0.00009 0.00055 181 3PZ 0.00189 -0.00081 0.00019 -0.00043 0.00013 182 4XX 0.00012 0.00028 0.00034 0.00007 -0.00012 183 4YY 0.00005 -0.00010 -0.00045 -0.00027 0.00028 184 4ZZ 0.00004 -0.00004 0.00018 0.00014 -0.00037 185 4XY -0.00039 0.00010 0.00033 0.00002 -0.00037 186 4XZ -0.00013 0.00003 -0.00009 -0.00007 0.00016 187 4YZ 0.00029 -0.00046 -0.00023 0.00020 -0.00002 188 23 H 1S 0.00060 -0.00074 0.00077 0.00092 -0.00109 189 2S 0.00204 -0.00140 -0.00066 0.00084 -0.00143 156 157 158 159 160 156 20 C 1S 2.05255 157 2S -0.06338 0.33287 158 2PX -0.01203 0.01862 0.34620 159 2PY 0.00505 -0.01301 0.04014 0.43071 160 2PZ 0.01511 -0.02721 0.02224 -0.02890 0.37879 161 3S -0.17206 0.27251 0.09839 0.01741 -0.02412 162 3PX -0.01879 0.03667 0.16688 0.03757 0.08371 163 3PY 0.00735 -0.00395 0.05102 0.12294 0.01635 164 3PZ 0.00254 -0.01647 0.08140 0.01240 0.16314 165 4XX -0.01177 -0.01308 -0.01163 0.00700 0.01132 166 4YY -0.01725 -0.00101 0.00623 -0.01259 -0.00558 167 4ZZ -0.01571 -0.00410 0.00184 0.01309 -0.00482 168 4XY -0.00020 0.00034 0.00112 -0.00496 -0.01133 169 4XZ 0.00344 -0.00808 0.01110 -0.00916 -0.00703 170 4YZ 0.00424 -0.00860 -0.01261 -0.00770 0.00936 171 21 H 1S -0.06820 0.13565 0.06564 0.16925 -0.19076 172 2S -0.02048 0.04650 0.03951 0.13848 -0.15451 173 22 C 1S 0.01947 -0.04084 -0.01340 0.08015 -0.01086 174 2S -0.04084 0.07591 0.02563 -0.16583 0.01973 175 2PX -0.01343 0.02570 0.16093 0.01940 0.09935 176 2PY -0.08013 0.16578 -0.01951 -0.32465 -0.03403 177 2PZ -0.01094 0.01990 0.09936 0.03369 0.11877 178 3S 0.00180 0.02807 0.06620 -0.12950 0.07397 179 3PX -0.00345 0.00370 0.09438 0.01938 0.05074 180 3PY -0.00104 0.01883 -0.02435 -0.10078 -0.02192 181 3PZ -0.00662 0.01820 0.06394 0.03845 0.08164 182 4XX 0.00325 -0.00759 0.00049 0.01313 -0.00039 183 4YY -0.00653 0.01193 -0.00092 -0.00799 0.00074 184 4ZZ 0.00346 -0.00794 -0.00233 0.01007 -0.00378 185 4XY -0.00007 0.00037 0.01259 0.00563 0.00419 186 4XZ -0.00133 0.00307 0.00018 -0.00448 0.00034 187 4YZ 0.00081 -0.00170 0.00512 -0.00039 0.01435 188 23 H 1S 0.01654 -0.03648 -0.00831 0.04031 0.00083 189 2S 0.02041 -0.04064 -0.02370 0.06420 0.00816 161 162 163 164 165 161 3S 0.30248 162 3PX 0.06515 0.10752 163 3PY -0.00107 0.03277 0.05313 164 3PZ 0.01253 0.06590 0.02379 0.09322 165 4XX -0.01111 -0.00269 0.00135 0.00336 0.00284 166 4YY -0.00002 -0.00019 -0.00171 -0.00081 -0.00081 167 4ZZ -0.00314 0.00075 0.00225 -0.00239 -0.00057 168 4XY 0.00069 -0.00125 -0.00301 -0.00445 -0.00068 169 4XZ -0.00261 0.00148 -0.00128 0.00019 -0.00036 170 4YZ -0.01358 -0.00464 -0.00213 0.00057 0.00059 171 21 H 1S 0.13823 0.01461 0.04025 -0.06420 -0.01031 172 2S 0.05308 -0.00288 0.02943 -0.05325 -0.00711 173 22 C 1S 0.00180 -0.00343 0.00106 -0.00661 0.00325 174 2S 0.02807 0.00366 -0.01887 0.01816 -0.00760 175 2PX 0.06630 0.09437 0.02432 0.06392 0.00047 176 2PY 0.12940 -0.01945 -0.10080 -0.03855 -0.01313 177 2PZ 0.07415 0.05075 0.02183 0.08161 -0.00041 178 3S -0.02100 0.03373 0.01281 0.04412 -0.00418 179 3PX 0.03380 0.04459 0.01942 0.04239 0.00002 180 3PY -0.01288 -0.01944 -0.02620 -0.02099 -0.00386 181 3PZ 0.04418 0.04240 0.02097 0.04845 0.00090 182 4XX -0.00418 0.00003 0.00387 0.00090 0.00057 183 4YY 0.01065 0.00133 -0.00339 -0.00133 -0.00034 184 4ZZ -0.00858 -0.00231 0.00223 -0.00161 0.00024 185 4XY 0.00613 0.00720 0.00241 0.00480 -0.00016 186 4XZ 0.00378 0.00086 -0.00203 -0.00144 0.00000 187 4YZ -0.00372 0.00559 0.00309 0.00723 0.00047 188 23 H 1S -0.06701 0.00166 0.02500 0.00189 0.00286 189 2S -0.06605 -0.00133 0.02217 -0.00047 0.00383 166 167 168 169 170 166 4YY 0.00124 167 4ZZ -0.00025 0.00166 168 4XY 0.00016 0.00042 0.00146 169 4XZ 0.00086 -0.00048 0.00038 0.00147 170 4YZ -0.00001 -0.00006 -0.00045 -0.00023 0.00192 171 21 H 1S -0.00133 0.00728 0.00490 -0.00219 -0.01375 172 2S -0.00114 0.00781 0.00503 -0.00105 -0.00999 173 22 C 1S -0.00653 0.00346 0.00007 -0.00133 -0.00082 174 2S 0.01193 -0.00793 -0.00037 0.00307 0.00172 175 2PX -0.00091 -0.00234 -0.01259 0.00017 -0.00512 176 2PY 0.00799 -0.01007 0.00564 0.00448 -0.00036 177 2PZ 0.00076 -0.00381 -0.00419 0.00034 -0.01435 178 3S 0.01064 -0.00858 -0.00612 0.00377 0.00374 179 3PX 0.00134 -0.00231 -0.00720 0.00085 -0.00559 180 3PY 0.00339 -0.00223 0.00241 0.00203 0.00310 181 3PZ -0.00131 -0.00163 -0.00480 -0.00145 -0.00723 182 4XX -0.00034 0.00023 0.00016 0.00000 -0.00047 183 4YY -0.00010 -0.00026 -0.00008 -0.00023 0.00007 184 4ZZ -0.00026 0.00074 -0.00004 -0.00019 0.00022 185 4XY 0.00009 0.00003 0.00000 0.00036 -0.00055 186 4XZ -0.00023 -0.00019 -0.00036 0.00004 0.00017 187 4YZ -0.00007 -0.00022 -0.00055 -0.00017 0.00062 188 23 H 1S 0.00066 0.00201 -0.00225 -0.00135 0.00732 189 2S -0.00248 0.00397 -0.00105 -0.00287 0.00649 171 172 173 174 175 171 21 H 1S 0.21549 172 2S 0.15287 0.12399 173 22 C 1S 0.01654 0.02040 2.05255 174 2S -0.03648 -0.04063 -0.06339 0.33289 175 2PX -0.00833 -0.02370 -0.01202 0.01860 0.34622 176 2PY -0.04029 -0.06417 -0.00507 0.01305 -0.04016 177 2PZ 0.00078 0.00809 0.01511 -0.02722 0.02217 178 3S -0.06702 -0.06604 -0.17201 0.27245 0.09831 179 3PX 0.00166 -0.00133 -0.01878 0.03664 0.16688 180 3PY -0.02501 -0.02216 -0.00737 0.00398 -0.05106 181 3PZ 0.00187 -0.00049 0.00256 -0.01652 0.08140 182 4XX 0.00286 0.00382 -0.01177 -0.01308 -0.01163 183 4YY 0.00067 -0.00247 -0.01725 -0.00102 0.00622 184 4ZZ 0.00200 0.00396 -0.01571 -0.00410 0.00185 185 4XY 0.00225 0.00105 0.00020 -0.00034 -0.00114 186 4XZ -0.00135 -0.00287 0.00345 -0.00809 0.01110 187 4YZ -0.00732 -0.00650 -0.00424 0.00860 0.01262 188 23 H 1S -0.01120 -0.00665 -0.06820 0.13566 0.06575 189 2S -0.00665 0.00087 -0.02048 0.04650 0.03960 176 177 178 179 180 176 2PY 0.43069 177 2PZ 0.02893 0.37883 178 3S -0.01735 -0.02419 0.30233 179 3PX -0.03760 0.08370 0.06508 0.10753 180 3PY 0.12293 -0.01636 0.00110 -0.03279 0.05314 181 3PZ -0.01246 0.16317 0.01247 0.06593 -0.02383 182 4XX -0.00701 0.01130 -0.01110 -0.00268 -0.00135 183 4YY 0.01259 -0.00556 -0.00003 -0.00020 0.00171 184 4ZZ -0.01309 -0.00483 -0.00313 0.00075 -0.00225 185 4XY -0.00496 0.01134 -0.00070 0.00125 -0.00301 186 4XZ 0.00917 -0.00701 -0.00262 0.00148 0.00128 187 4YZ -0.00766 -0.00937 0.01358 0.00464 -0.00212 188 23 H 1S -0.16915 -0.19081 0.13823 0.01464 -0.04022 189 2S -0.13841 -0.15454 0.05309 -0.00285 -0.02941 181 182 183 184 185 181 3PZ 0.09327 182 4XX 0.00336 0.00284 183 4YY -0.00081 -0.00081 0.00124 184 4ZZ -0.00239 -0.00057 -0.00025 0.00166 185 4XY 0.00445 0.00068 -0.00016 -0.00042 0.00146 186 4XZ 0.00020 -0.00036 0.00086 -0.00048 -0.00038 187 4YZ -0.00057 -0.00059 0.00001 0.00006 -0.00045 188 23 H 1S -0.06421 -0.01030 -0.00134 0.00728 -0.00491 189 2S -0.05324 -0.00710 -0.00115 0.00781 -0.00504 186 187 188 189 186 4XZ 0.00147 187 4YZ 0.00023 0.00192 188 23 H 1S -0.00220 0.01374 0.21549 189 2S -0.00106 0.00999 0.15285 0.12396 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05499 2 2S -0.01343 0.32633 3 2PX 0.00000 0.00000 0.35438 4 2PY 0.00000 0.00000 0.00000 0.41150 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38400 6 3S -0.03645 0.23615 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11188 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07408 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09697 10 4XX -0.00090 -0.00921 0.00000 0.00000 0.00000 11 4YY -0.00145 0.00112 0.00000 0.00000 0.00000 12 4ZZ -0.00111 -0.00519 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00196 0.03098 0.00106 0.09693 0.00069 17 2S -0.00121 0.01237 0.00024 0.06457 0.00048 18 3 C 1S 0.00000 -0.00054 -0.00132 -0.00067 -0.00092 19 2S -0.00058 0.01133 0.02022 0.00935 0.01359 20 2PX -0.00143 0.02094 -0.00056 0.01824 0.03419 21 2PY -0.00062 0.00934 0.01790 -0.00037 0.00932 22 2PZ -0.00090 0.01263 0.03917 0.00745 0.00060 23 3S 0.00070 0.00574 0.00751 0.01236 0.00722 24 3PX -0.00061 0.01224 0.00365 0.00805 0.01437 25 3PY -0.00036 0.00249 0.01209 0.00132 0.00369 26 3PZ 0.00035 0.00196 0.01595 0.00065 0.00348 27 4XX -0.00003 0.00050 -0.00076 0.00066 0.00099 28 4YY 0.00001 -0.00046 -0.00034 -0.00027 -0.00033 29 4ZZ 0.00000 0.00001 0.00041 0.00025 -0.00055 30 4XY -0.00008 0.00083 0.00020 -0.00002 0.00121 31 4XZ -0.00009 0.00096 0.00031 0.00104 -0.00005 32 4YZ -0.00007 0.00068 0.00124 -0.00001 0.00005 33 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 -0.00009 -0.00011 -0.00024 -0.00005 35 2PX 0.00000 -0.00001 0.00001 -0.00002 -0.00006 36 2PY 0.00000 -0.00030 -0.00025 -0.00052 -0.00010 37 2PZ 0.00000 -0.00005 -0.00008 -0.00005 0.00000 38 3S -0.00002 -0.00118 0.00136 -0.00557 0.00025 39 3PX -0.00006 0.00040 -0.00041 -0.00006 -0.00025 40 3PY 0.00010 -0.00274 0.00143 -0.00579 -0.00045 41 3PZ -0.00004 -0.00007 0.00025 0.00006 -0.00044 42 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00000 0.00002 0.00001 0.00006 0.00002 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00002 0.00000 0.00006 0.00004 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00001 0.00005 0.00002 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 50 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 51 2PY 0.00000 -0.00007 0.00000 -0.00020 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 53 3S 0.00007 -0.00089 0.00000 -0.00117 0.00000 54 3PX 0.00000 0.00000 -0.00148 0.00000 0.00000 55 3PY 0.00011 -0.00067 0.00000 0.00120 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00002 0.00000 0.00006 0.00000 65 7 C 1S 0.00000 -0.00019 -0.00012 -0.00024 -0.00095 66 2S -0.00020 0.00510 0.00225 0.00424 0.01884 67 2PX -0.00009 0.00176 0.00003 0.00094 0.00647 68 2PY -0.00019 0.00372 0.00070 -0.00061 0.01259 69 2PZ -0.00117 0.02397 0.00788 0.01392 0.04482 70 3S 0.00013 0.00692 0.00563 0.00983 0.01743 71 3PX -0.00008 0.00179 0.00000 0.00068 0.00364 72 3PY -0.00024 0.00226 0.00058 0.00034 0.00761 73 3PZ -0.00127 0.01980 0.00424 0.00823 0.01548 74 4XX 0.00000 -0.00030 0.00003 -0.00007 -0.00039 75 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00029 76 4ZZ -0.00007 0.00165 0.00057 0.00108 0.00023 77 4XY 0.00000 0.00007 0.00004 0.00000 0.00021 78 4XZ -0.00002 0.00039 0.00047 0.00020 0.00058 79 4YZ -0.00005 0.00083 0.00023 0.00005 0.00129 80 8 H 1S 0.00000 -0.00015 -0.00026 0.00000 -0.00029 81 2S 0.00020 -0.00288 -0.00584 -0.00011 -0.00246 82 9 H 1S 0.00000 -0.00019 0.00001 -0.00001 -0.00045 83 2S 0.00018 -0.00332 -0.00013 -0.00012 -0.00666 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00002 0.00000 -0.00008 -0.00005 86 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 87 2PY 0.00000 -0.00011 0.00000 -0.00027 -0.00017 88 2PZ 0.00000 -0.00004 0.00000 -0.00004 -0.00006 89 3S 0.00000 -0.00058 -0.00039 -0.00336 0.00006 90 3PX 0.00000 -0.00008 0.00020 -0.00018 0.00002 91 3PY 0.00009 -0.00203 -0.00020 -0.00450 -0.00131 92 3PZ 0.00000 -0.00047 -0.00017 -0.00023 -0.00028 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00001 0.00000 0.00003 0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00009 0.00011 0.00015 0.00006 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00006 0.00001 0.00010 0.00023 103 13 H 1S 0.00000 -0.00020 -0.00035 0.00000 -0.00037 104 2S 0.00026 -0.00341 -0.00577 0.00001 -0.00550 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00013 0.00023 0.00019 0.00011 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00002 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00003 0.00000 -0.00001 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00009 0.00000 0.00001 147 3PX 0.00000 -0.00011 -0.00099 -0.00002 -0.00003 148 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 149 3PZ 0.00000 -0.00001 -0.00009 0.00000 0.00005 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00008 0.00013 0.00001 0.00005 158 2PX 0.00000 0.00003 0.00204 0.00028 0.00071 159 2PY 0.00000 -0.00002 0.00020 -0.00001 0.00004 160 2PZ 0.00000 0.00007 0.00111 0.00010 0.00022 161 3S 0.00016 -0.00065 0.00235 0.00090 -0.00066 162 3PX 0.00003 -0.00040 0.00813 0.00149 0.00513 163 3PY 0.00000 -0.00033 0.00105 0.00026 0.00060 164 3PZ 0.00004 0.00025 0.00633 0.00056 0.00003 165 4XX 0.00000 0.00003 0.00012 0.00002 0.00006 166 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 167 4ZZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 168 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 169 4XZ 0.00000 0.00002 0.00007 0.00001 0.00001 170 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 171 21 H 1S 0.00000 -0.00002 -0.00005 0.00000 -0.00004 172 2S 0.00003 -0.00065 -0.00108 0.00000 -0.00122 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 -0.00020 -0.00015 -0.00051 0.00013 179 3PX 0.00001 -0.00047 -0.00029 -0.00024 -0.00025 180 3PY -0.00001 0.00003 -0.00009 -0.00035 0.00017 181 3PZ 0.00000 -0.00022 -0.00033 -0.00015 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00003 0.00003 0.00003 6 7 8 9 10 6 3S 0.30070 7 3PX 0.00000 0.12486 8 3PY 0.00000 0.00000 0.05322 9 3PZ 0.00000 0.00000 0.00000 0.09657 10 4XX -0.00711 0.00000 0.00000 0.00000 0.00150 11 4YY 0.00243 0.00000 0.00000 0.00000 -0.00017 12 4ZZ -0.00427 0.00000 0.00000 0.00000 0.00002 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04241 0.00025 0.04297 0.00017 -0.00103 17 2S 0.02340 -0.00063 0.04178 -0.00011 -0.00176 18 3 C 1S -0.00055 -0.00102 -0.00059 -0.00032 -0.00004 19 2S 0.01143 0.01277 0.00674 0.00387 0.00057 20 2PX 0.02146 0.00241 0.00701 0.01528 -0.00099 21 2PY 0.00589 0.00816 -0.00073 0.00376 0.00080 22 2PZ 0.01306 0.02062 0.00273 0.00258 0.00133 23 3S -0.01477 -0.00312 0.00539 0.00231 0.00123 24 3PX 0.01147 0.01821 0.00359 0.01266 -0.00161 25 3PY 0.00031 0.01057 0.00090 -0.00004 0.00080 26 3PZ 0.00068 0.01517 -0.00047 0.01139 0.00174 27 4XX 0.00113 -0.00122 0.00038 0.00142 -0.00002 28 4YY -0.00076 0.00008 -0.00056 -0.00054 -0.00003 29 4ZZ -0.00044 0.00087 -0.00013 -0.00080 0.00002 30 4XY 0.00045 0.00000 0.00002 0.00025 0.00000 31 4XZ 0.00026 -0.00001 0.00009 0.00002 0.00000 32 4YZ 0.00036 0.00030 0.00001 0.00004 -0.00007 33 4 C 1S 0.00004 0.00004 0.00006 0.00003 0.00000 34 2S -0.00122 -0.00090 -0.00155 -0.00048 0.00000 35 2PX -0.00102 -0.00004 -0.00010 -0.00104 -0.00001 36 2PY -0.00147 -0.00124 0.00064 -0.00151 -0.00001 37 2PZ -0.00108 -0.00095 -0.00066 -0.00021 0.00001 38 3S -0.00157 0.00466 -0.00670 -0.00143 -0.00002 39 3PX -0.00090 -0.00292 0.00027 -0.00242 -0.00013 40 3PY -0.00347 0.00394 -0.00164 -0.00328 -0.00004 41 3PZ -0.00043 -0.00051 -0.00011 -0.00241 0.00017 42 4XX 0.00000 0.00010 0.00004 -0.00007 0.00000 43 4YY 0.00009 -0.00006 0.00012 0.00006 0.00000 44 4ZZ 0.00005 -0.00002 0.00000 0.00005 0.00000 45 4XY 0.00014 0.00001 0.00014 0.00012 0.00000 46 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 47 4YZ 0.00009 0.00018 0.00006 0.00002 0.00000 48 5 C 1S 0.00007 0.00000 0.00011 0.00000 0.00000 49 2S -0.00089 0.00000 -0.00067 0.00000 0.00000 50 2PX 0.00000 -0.00148 0.00000 0.00000 0.00000 51 2PY -0.00117 0.00000 0.00120 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 53 3S -0.00468 0.00000 -0.00138 0.00000 0.00001 54 3PX 0.00000 -0.00749 0.00000 0.00000 0.00000 55 3PY -0.00138 0.00000 0.00481 0.00000 -0.00001 56 3PZ 0.00000 0.00000 0.00000 -0.00447 0.00000 57 4XX 0.00001 0.00000 -0.00001 0.00000 0.00000 58 4YY 0.00002 0.00000 -0.00005 0.00000 0.00000 59 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 60 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 63 6 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 64 2S 0.00020 0.00003 -0.00016 0.00001 0.00000 65 7 C 1S -0.00008 -0.00013 -0.00030 -0.00056 0.00000 66 2S 0.00439 0.00143 0.00328 0.01093 -0.00025 67 2PX 0.00232 0.00002 0.00013 0.00151 0.00003 68 2PY 0.00318 0.00032 -0.00170 0.00725 -0.00003 69 2PZ 0.02221 0.00379 0.00269 0.01200 -0.00056 70 3S 0.00013 0.00756 0.00650 -0.00032 -0.00076 71 3PX 0.00179 -0.00074 -0.00003 0.00122 -0.00020 72 3PY 0.00225 0.00009 -0.00189 0.00563 -0.00013 73 3PZ 0.01206 0.00262 0.00065 0.00190 -0.00046 74 4XX -0.00097 -0.00026 0.00001 0.00003 0.00002 75 4YY -0.00038 -0.00014 -0.00034 -0.00005 0.00000 76 4ZZ 0.00238 0.00065 0.00048 -0.00049 -0.00005 77 4XY 0.00004 0.00006 0.00001 0.00003 0.00000 78 4XZ 0.00013 0.00054 0.00001 0.00015 0.00000 79 4YZ 0.00035 0.00005 0.00023 0.00018 -0.00002 80 8 H 1S -0.00230 -0.00206 0.00009 0.00032 0.00003 81 2S -0.01153 -0.01241 -0.00013 0.00541 0.00057 82 9 H 1S -0.00122 -0.00012 0.00015 -0.00578 0.00000 83 2S -0.00381 -0.00091 0.00030 -0.01806 -0.00007 84 10 C 1S 0.00002 0.00001 0.00005 0.00001 0.00000 85 2S -0.00040 -0.00009 -0.00095 -0.00046 0.00000 86 2PX -0.00011 -0.00005 0.00000 0.00006 0.00000 87 2PY -0.00123 -0.00020 -0.00108 -0.00158 0.00000 88 2PZ 0.00017 -0.00019 0.00177 -0.00044 0.00000 89 3S -0.00142 -0.00183 -0.00547 0.00200 -0.00002 90 3PX -0.00033 0.00051 -0.00014 0.00022 0.00000 91 3PY -0.00425 -0.00083 -0.00385 -0.00215 -0.00003 92 3PZ 0.00049 -0.00062 0.00275 -0.00015 -0.00003 93 4XX 0.00001 0.00001 -0.00005 0.00000 0.00000 94 4YY 0.00002 0.00003 0.00004 -0.00010 0.00000 95 4ZZ -0.00002 -0.00004 0.00006 0.00006 0.00000 96 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 97 4XZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 98 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 99 11 H 1S 0.00004 0.00005 -0.00005 0.00002 0.00000 100 2S 0.00041 0.00088 -0.00025 -0.00009 0.00000 101 12 H 1S -0.00001 0.00000 -0.00011 0.00024 0.00000 102 2S 0.00004 0.00006 -0.00014 0.00192 0.00001 103 13 H 1S -0.00410 -0.00228 -0.00011 -0.00102 0.00002 104 2S -0.01508 -0.01064 -0.00027 -0.00394 0.00015 105 14 H 1S 0.00011 0.00012 0.00006 0.00007 0.00000 106 2S 0.00169 0.00167 0.00108 0.00063 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00002 0.00001 0.00001 -0.00001 0.00000 110 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00009 0.00016 0.00004 -0.00002 0.00000 113 3PX 0.00002 -0.00008 -0.00005 -0.00002 0.00000 114 3PY -0.00005 -0.00006 0.00000 0.00000 0.00000 115 3PZ 0.00002 0.00004 0.00002 0.00010 0.00000 116 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00003 -0.00003 -0.00002 0.00000 0.00000 124 17 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 125 2S 0.00037 0.00025 0.00025 -0.00019 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 128 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 129 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S -0.00007 -0.00005 -0.00008 -0.00001 0.00000 132 3PX -0.00007 0.00013 -0.00022 0.00000 0.00000 133 3PY -0.00007 0.00009 -0.00003 0.00000 0.00000 134 3PZ -0.00001 0.00000 -0.00002 0.00002 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 142 2S 0.00004 0.00008 0.00001 -0.00002 0.00000 143 2PX -0.00039 -0.00078 -0.00007 -0.00008 0.00000 144 2PY -0.00002 0.00002 0.00001 0.00000 0.00000 145 2PZ -0.00005 -0.00006 -0.00001 0.00011 0.00000 146 3S 0.00004 0.00079 0.00005 -0.00007 -0.00001 147 3PX -0.00341 -0.00509 -0.00042 -0.00053 0.00003 148 3PY -0.00013 0.00011 0.00010 -0.00002 0.00000 149 3PZ -0.00044 -0.00047 -0.00005 0.00119 0.00000 150 4XX -0.00002 0.00010 0.00000 0.00001 0.00000 151 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 152 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00004 0.00004 -0.00002 -0.00005 0.00000 157 2S 0.00014 -0.00038 0.00039 0.00064 0.00003 158 2PX 0.00061 0.00777 0.00086 0.00476 0.00009 159 2PY 0.00007 0.00087 -0.00007 0.00059 0.00003 160 2PZ 0.00129 0.00549 0.00059 0.00007 0.00004 161 3S 0.00126 0.00244 0.00172 0.00107 0.00037 162 3PX 0.00341 0.01261 0.00220 0.01182 0.00046 163 3PY 0.00015 0.00214 -0.00001 0.00151 0.00013 164 3PZ 0.00207 0.01154 0.00088 -0.00216 0.00026 165 4XX 0.00056 0.00070 0.00021 0.00048 -0.00001 166 4YY -0.00011 -0.00015 -0.00003 -0.00009 0.00000 167 4ZZ -0.00023 -0.00026 -0.00012 -0.00012 0.00000 168 4XY -0.00001 0.00006 0.00004 0.00003 0.00000 169 4XZ 0.00006 0.00018 0.00002 0.00001 0.00000 170 4YZ 0.00000 0.00007 0.00001 0.00000 0.00000 171 21 H 1S -0.00059 -0.00157 0.00000 -0.00084 0.00000 172 2S -0.00383 -0.00490 -0.00003 -0.00396 0.00006 173 22 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 174 2S -0.00008 -0.00017 -0.00005 -0.00007 0.00000 175 2PX 0.00018 -0.00033 0.00062 0.00000 0.00000 176 2PY -0.00011 -0.00054 -0.00002 -0.00031 0.00000 177 2PZ 0.00003 -0.00034 0.00023 0.00000 0.00000 178 3S -0.00008 -0.00065 -0.00001 0.00038 0.00004 179 3PX 0.00010 -0.00162 0.00159 -0.00078 0.00010 180 3PY -0.00080 0.00023 -0.00060 -0.00008 -0.00008 181 3PZ 0.00043 -0.00177 0.00093 -0.00006 0.00007 182 4XX 0.00001 -0.00002 0.00002 -0.00001 0.00000 183 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 184 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 185 4XY 0.00001 0.00007 0.00002 0.00004 0.00000 186 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 187 4YZ 0.00001 0.00005 0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00004 -0.00001 0.00002 0.00000 189 2S 0.00009 0.00051 -0.00013 0.00041 0.00000 11 12 13 14 15 11 4YY 0.00186 12 4ZZ -0.00024 0.00145 13 4XY 0.00000 0.00000 0.00042 14 4XZ 0.00000 0.00000 0.00000 0.00069 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 16 2 H 1S 0.00754 -0.00119 0.00009 0.00001 0.00008 17 2S 0.00684 -0.00308 0.00002 0.00000 0.00001 18 3 C 1S 0.00002 0.00000 -0.00008 -0.00011 -0.00006 19 2S -0.00045 -0.00019 0.00082 0.00116 0.00065 20 2PX -0.00024 0.00034 0.00030 0.00034 0.00116 21 2PY -0.00025 0.00013 -0.00003 0.00095 -0.00001 22 2PZ -0.00019 -0.00071 0.00116 0.00003 0.00009 23 3S -0.00158 0.00062 0.00021 0.00039 0.00020 24 3PX -0.00022 0.00152 0.00001 -0.00002 0.00018 25 3PY -0.00043 -0.00031 0.00000 0.00016 -0.00002 26 3PZ -0.00022 -0.00113 0.00013 0.00002 0.00003 27 4XX -0.00004 0.00005 -0.00003 -0.00001 0.00000 28 4YY 0.00004 -0.00005 0.00000 -0.00005 0.00000 29 4ZZ -0.00006 0.00002 -0.00005 0.00001 -0.00002 30 4XY 0.00000 -0.00010 0.00001 -0.00001 0.00000 31 4XZ -0.00010 0.00001 0.00000 0.00003 0.00000 32 4YZ 0.00000 -0.00002 0.00001 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00003 0.00000 0.00001 0.00000 0.00001 35 2PX 0.00001 0.00001 0.00000 0.00000 0.00001 36 2PY 0.00014 -0.00001 0.00006 -0.00001 0.00004 37 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 38 3S 0.00046 -0.00017 0.00008 -0.00002 0.00005 39 3PX 0.00005 0.00010 0.00000 -0.00001 0.00005 40 3PY 0.00070 -0.00027 0.00010 -0.00001 0.00006 41 3PZ -0.00004 -0.00007 0.00004 0.00001 0.00000 42 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00002 0.00001 0.00000 0.00000 0.00000 54 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 55 3PY -0.00005 0.00001 0.00000 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00001 -0.00008 0.00000 -0.00002 -0.00004 66 2S -0.00028 0.00173 0.00008 0.00027 0.00071 67 2PX -0.00004 0.00057 0.00002 0.00055 0.00018 68 2PY -0.00005 0.00113 0.00000 0.00016 0.00007 69 2PZ -0.00047 -0.00015 0.00023 0.00036 0.00127 70 3S -0.00147 0.00324 0.00007 0.00015 0.00038 71 3PX -0.00007 0.00038 0.00002 0.00045 0.00004 72 3PY -0.00036 0.00081 0.00000 0.00003 0.00015 73 3PZ -0.00095 0.00011 0.00007 0.00003 0.00018 74 4XX -0.00001 0.00000 0.00000 0.00000 -0.00003 75 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 76 4ZZ -0.00006 0.00007 0.00000 -0.00001 -0.00002 77 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 78 4XZ -0.00001 -0.00007 0.00001 -0.00005 0.00001 79 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 81 2S -0.00014 -0.00023 -0.00001 0.00030 -0.00002 82 9 H 1S 0.00000 0.00014 0.00000 0.00002 0.00000 83 2S -0.00012 0.00070 0.00000 0.00008 -0.00003 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 0.00000 0.00000 0.00000 0.00001 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00005 -0.00001 0.00000 0.00000 0.00005 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00026 -0.00011 0.00001 0.00000 0.00006 90 3PX 0.00001 0.00000 0.00000 -0.00001 0.00000 91 3PY 0.00058 -0.00029 0.00001 -0.00001 0.00017 92 3PZ 0.00000 0.00001 0.00000 0.00000 0.00001 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00001 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 103 13 H 1S -0.00001 0.00006 0.00000 0.00005 0.00000 104 2S -0.00035 0.00070 -0.00002 0.00009 -0.00002 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00002 0.00000 158 2PX -0.00001 0.00000 0.00003 0.00009 0.00001 159 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 160 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 161 3S -0.00017 -0.00001 0.00003 0.00009 0.00000 162 3PX -0.00022 0.00002 0.00005 0.00022 0.00004 163 3PY 0.00000 -0.00004 0.00000 0.00006 0.00000 164 3PZ -0.00007 -0.00001 0.00005 0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00002 0.00003 0.00000 0.00002 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00002 -0.00002 0.00000 0.00001 0.00000 179 3PX -0.00002 -0.00004 0.00002 0.00001 0.00000 180 3PY 0.00003 0.00001 0.00000 -0.00001 0.00000 181 3PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21714 17 2S 0.11577 0.16496 18 3 C 1S 0.00000 0.00019 2.05271 19 2S -0.00019 -0.00267 -0.01361 0.32495 20 2PX -0.00019 -0.00256 0.00000 0.00000 0.36897 21 2PY -0.00047 -0.00650 0.00000 0.00000 0.00000 22 2PZ -0.00007 -0.00039 0.00000 0.00000 0.00000 23 3S -0.00450 -0.01535 -0.02961 0.20117 0.00000 24 3PX -0.00158 -0.00582 0.00000 0.00000 0.10336 25 3PY -0.00036 -0.00203 0.00000 0.00000 0.00000 26 3PZ -0.00043 -0.00017 0.00000 0.00000 0.00000 27 4XX -0.00001 -0.00026 -0.00113 -0.00672 0.00000 28 4YY 0.00009 0.00097 -0.00134 -0.00218 0.00000 29 4ZZ -0.00001 -0.00025 -0.00127 -0.00380 0.00000 30 4XY 0.00004 0.00009 0.00000 0.00000 0.00000 31 4XZ -0.00001 -0.00008 0.00000 0.00000 0.00000 32 4YZ 0.00002 0.00008 0.00000 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 0.00000 -0.00047 0.00000 34 2S 0.00000 0.00013 -0.00047 0.00970 0.00000 35 2PX 0.00000 0.00003 0.00000 0.00000 0.01116 36 2PY 0.00000 0.00051 -0.00258 0.04008 0.00000 37 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 38 3S 0.00015 0.00219 -0.00027 0.01147 0.00000 39 3PX 0.00000 0.00018 0.00000 0.00000 0.01911 40 3PY 0.00033 0.00392 -0.00172 0.02368 0.00000 41 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 0.00000 -0.00042 0.00000 43 4YY 0.00000 -0.00001 -0.00026 0.00361 0.00000 44 4ZZ 0.00000 -0.00001 0.00000 -0.00047 0.00000 45 4XY 0.00000 -0.00001 0.00000 0.00000 0.00201 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00002 0.00000 -0.00009 -0.00001 50 2PX 0.00000 0.00000 0.00000 -0.00011 0.00001 51 2PY 0.00000 0.00006 0.00000 -0.00024 -0.00002 52 2PZ 0.00000 0.00000 0.00000 -0.00005 -0.00006 53 3S 0.00000 0.00020 0.00004 -0.00122 -0.00102 54 3PX 0.00000 0.00003 0.00004 -0.00089 -0.00004 55 3PY -0.00003 -0.00016 0.00006 -0.00155 -0.00010 56 3PZ 0.00000 0.00001 0.00003 -0.00048 -0.00104 57 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 58 4YY 0.00000 0.00000 0.00000 0.00003 0.00001 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00013 0.00003 65 7 C 1S 0.00000 0.00016 0.00000 0.00000 0.00000 66 2S -0.00013 -0.00247 0.00000 -0.00004 -0.00005 67 2PX -0.00001 -0.00020 0.00000 -0.00007 0.00000 68 2PY -0.00028 -0.00446 0.00000 0.00000 0.00000 69 2PZ -0.00025 -0.00431 0.00000 -0.00017 -0.00033 70 3S -0.00400 -0.01623 0.00004 -0.00076 0.00005 71 3PX -0.00014 -0.00051 0.00004 -0.00064 0.00002 72 3PY -0.00097 -0.00528 0.00000 0.00004 0.00002 73 3PZ -0.00282 -0.00972 0.00012 -0.00216 -0.00313 74 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 75 4YY 0.00004 0.00065 0.00000 0.00000 0.00000 76 4ZZ -0.00001 -0.00038 0.00000 0.00000 0.00004 77 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 78 4XZ 0.00000 -0.00001 0.00000 0.00001 -0.00001 79 4YZ 0.00004 0.00010 0.00000 0.00000 0.00000 80 8 H 1S -0.00001 -0.00027 0.00000 0.00000 0.00000 81 2S -0.00039 -0.00001 0.00000 0.00015 -0.00001 82 9 H 1S 0.00000 -0.00015 0.00000 0.00000 0.00000 83 2S -0.00017 -0.00034 0.00000 -0.00006 0.00013 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00006 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00029 0.00000 0.00000 -0.00002 88 2PZ 0.00000 0.00004 0.00000 -0.00001 0.00001 89 3S 0.00007 0.00130 0.00002 -0.00039 -0.00025 90 3PX 0.00000 0.00003 0.00000 -0.00005 0.00000 91 3PY 0.00023 0.00301 0.00001 -0.00022 -0.00053 92 3PZ 0.00000 0.00018 0.00002 -0.00032 0.00017 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00015 0.00000 0.00000 0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00011 0.00000 0.00001 -0.00002 103 13 H 1S -0.00001 -0.00105 -0.00198 0.03084 0.02435 104 2S -0.00104 -0.00589 -0.00120 0.01191 0.01601 105 14 H 1S 0.00000 0.00000 0.00000 -0.00017 -0.00007 106 2S 0.00000 -0.00014 0.00019 -0.00265 -0.00091 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 113 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00001 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00002 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00026 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00011 0.00000 0.00000 0.00001 148 3PY 0.00000 0.00012 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00009 0.00000 0.00000 -0.00002 158 2PX -0.00001 -0.00061 0.00000 -0.00002 -0.00008 159 2PY -0.00001 -0.00045 0.00000 0.00000 0.00000 160 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 161 3S -0.00055 -0.00323 0.00001 -0.00022 -0.00141 162 3PX -0.00060 -0.00284 0.00004 -0.00065 -0.00046 163 3PY 0.00020 0.00072 0.00000 0.00000 -0.00001 164 3PZ -0.00018 -0.00110 0.00000 -0.00006 -0.00019 165 4XX 0.00000 -0.00002 0.00000 0.00000 0.00001 166 4YY 0.00000 0.00005 0.00000 0.00000 0.00000 167 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 -0.00011 0.00000 0.00000 -0.00001 172 2S -0.00011 -0.00016 0.00000 -0.00003 -0.00048 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00001 0.00000 0.00000 -0.00003 176 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00001 0.00040 0.00000 -0.00005 -0.00055 179 3PX -0.00001 0.00008 0.00000 -0.00017 -0.00188 180 3PY 0.00003 0.00046 0.00000 -0.00002 0.00051 181 3PZ 0.00000 0.00008 0.00000 0.00000 -0.00014 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00003 0.00000 0.00000 0.00011 21 22 23 24 25 21 2PY 0.41334 22 2PZ 0.00000 0.39024 23 3S 0.00000 0.00000 0.25014 24 3PX 0.00000 0.00000 0.00000 0.12002 25 3PY 0.07887 0.00000 0.00000 0.00000 0.06237 26 3PZ 0.00000 0.09569 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00354 0.00000 0.00000 28 4YY 0.00000 0.00000 -0.00196 0.00000 0.00000 29 4ZZ 0.00000 0.00000 -0.00155 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 C 1S -0.00258 0.00000 -0.00027 0.00000 -0.00172 34 2S 0.04008 0.00000 0.01148 0.00000 0.02369 35 2PX 0.00000 0.00000 0.00000 0.01911 0.00000 36 2PY 0.09681 0.00000 0.03098 0.00000 0.01764 37 2PZ 0.00000 0.00839 0.00000 0.00000 0.00000 38 3S 0.03098 0.00000 -0.00963 0.00000 0.00845 39 3PX 0.00000 0.00000 0.00000 0.02603 0.00000 40 3PY 0.01764 0.00000 0.00844 0.00000 0.00146 41 3PZ 0.00000 0.01656 0.00000 0.00000 0.00000 42 4XX -0.00106 0.00000 -0.00148 0.00000 -0.00163 43 4YY 0.00223 0.00000 0.00401 0.00000 0.00113 44 4ZZ -0.00112 0.00000 -0.00135 0.00000 -0.00110 45 4XY 0.00000 0.00000 0.00000 0.00097 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00210 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 -0.00002 -0.00006 0.00010 49 2S -0.00030 -0.00005 -0.00118 0.00040 -0.00274 50 2PX -0.00025 -0.00008 0.00136 -0.00041 0.00143 51 2PY -0.00053 -0.00005 -0.00557 -0.00006 -0.00580 52 2PZ -0.00010 0.00000 0.00025 -0.00025 -0.00045 53 3S -0.00148 -0.00108 -0.00157 -0.00090 -0.00347 54 3PX -0.00124 -0.00095 0.00466 -0.00293 0.00394 55 3PY 0.00064 -0.00066 -0.00670 0.00027 -0.00164 56 3PZ -0.00151 -0.00021 -0.00143 -0.00241 -0.00328 57 4XX -0.00001 0.00001 -0.00002 -0.00013 -0.00004 58 4YY 0.00014 0.00000 0.00046 0.00005 0.00070 59 4ZZ -0.00001 0.00000 -0.00017 0.00010 -0.00027 60 4XY 0.00006 0.00001 0.00008 0.00000 0.00010 61 4XZ -0.00001 0.00000 -0.00002 -0.00001 -0.00001 62 4YZ 0.00004 0.00000 0.00005 0.00005 0.00006 63 6 H 1S 0.00000 0.00000 0.00015 0.00000 0.00033 64 2S 0.00051 0.00001 0.00219 0.00018 0.00392 65 7 C 1S 0.00000 0.00000 0.00002 0.00001 0.00000 66 2S 0.00000 -0.00015 -0.00042 0.00002 -0.00003 67 2PX 0.00000 -0.00022 -0.00083 0.00015 -0.00008 68 2PY 0.00000 0.00000 -0.00002 -0.00002 0.00019 69 2PZ 0.00000 -0.00022 -0.00011 -0.00079 -0.00014 70 3S 0.00002 -0.00379 0.00248 0.00384 -0.00018 71 3PX -0.00002 -0.00115 -0.00096 0.00004 -0.00013 72 3PY 0.00013 0.00009 0.00009 -0.00002 0.00105 73 3PZ 0.00004 -0.00217 0.00151 -0.00198 -0.00016 74 4XX 0.00000 0.00002 0.00006 -0.00008 0.00001 75 4YY 0.00000 0.00000 -0.00007 -0.00007 0.00000 76 4ZZ 0.00000 -0.00001 0.00005 0.00033 -0.00001 77 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 78 4XZ 0.00000 0.00008 0.00006 -0.00006 0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 80 8 H 1S 0.00000 0.00000 0.00005 -0.00005 0.00005 81 2S 0.00002 0.00041 0.00079 -0.00100 0.00047 82 9 H 1S 0.00000 -0.00001 -0.00011 0.00013 -0.00002 83 2S 0.00000 -0.00054 -0.00081 0.00059 -0.00011 84 10 C 1S 0.00000 0.00000 0.00001 0.00000 0.00001 85 2S 0.00000 -0.00001 -0.00036 0.00006 -0.00018 86 2PX 0.00000 -0.00001 -0.00014 0.00004 -0.00033 87 2PY 0.00001 0.00000 -0.00023 -0.00038 0.00008 88 2PZ -0.00002 -0.00002 -0.00137 -0.00006 -0.00076 89 3S -0.00036 -0.00016 -0.00468 -0.00148 -0.00260 90 3PX -0.00003 -0.00005 -0.00064 0.00000 -0.00082 91 3PY 0.00010 0.00006 -0.00149 -0.00158 0.00001 92 3PZ -0.00075 -0.00016 -0.00522 -0.00027 -0.00249 93 4XX 0.00000 0.00000 0.00004 0.00001 0.00003 94 4YY 0.00000 0.00000 0.00001 0.00001 0.00003 95 4ZZ 0.00000 0.00000 -0.00005 -0.00002 -0.00009 96 4XY 0.00000 0.00000 -0.00001 0.00000 0.00001 97 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 98 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 99 11 H 1S 0.00000 0.00000 0.00001 0.00001 0.00002 100 2S 0.00001 -0.00001 0.00036 0.00036 0.00040 101 12 H 1S 0.00000 0.00000 0.00004 0.00000 -0.00002 102 2S -0.00001 0.00010 0.00052 -0.00015 -0.00030 103 13 H 1S 0.02409 0.04945 0.04347 0.00827 0.01002 104 2S 0.01558 0.03423 0.03825 0.00516 0.00741 105 14 H 1S -0.00057 -0.00007 -0.00417 0.00012 -0.00334 106 2S -0.00839 -0.00153 -0.01699 0.00059 -0.01421 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 -0.00004 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00001 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 -0.00001 -0.00005 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00002 0.00006 0.00001 132 3PX 0.00000 0.00000 0.00004 0.00032 0.00005 133 3PY 0.00000 0.00000 0.00001 0.00002 0.00000 134 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00024 0.00001 147 3PX 0.00000 0.00000 0.00008 0.00030 0.00004 148 3PY 0.00000 0.00000 -0.00002 -0.00003 0.00001 149 3PZ 0.00000 0.00000 -0.00003 -0.00005 0.00000 150 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00001 0.00006 0.00000 157 2S 0.00000 0.00000 -0.00029 -0.00144 0.00000 158 2PX 0.00000 0.00000 0.00029 -0.00170 0.00000 159 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00003 160 2PZ 0.00000 0.00000 -0.00001 -0.00008 0.00000 161 3S 0.00000 -0.00006 -0.00022 -0.00788 0.00001 162 3PX 0.00000 0.00001 0.00034 -0.00258 0.00001 163 3PY -0.00001 0.00000 0.00000 -0.00002 -0.00005 164 3PZ 0.00000 -0.00011 0.00006 -0.00044 0.00000 165 4XX 0.00000 0.00000 -0.00004 0.00027 0.00000 166 4YY 0.00000 0.00000 0.00001 -0.00003 0.00000 167 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 169 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 -0.00007 -0.00081 0.00003 172 2S 0.00002 -0.00005 -0.00017 -0.00194 0.00021 173 22 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 174 2S 0.00000 0.00000 0.00003 -0.00038 -0.00004 175 2PX 0.00000 0.00000 -0.00037 -0.00239 -0.00037 176 2PY 0.00000 0.00000 0.00000 0.00019 -0.00001 177 2PZ 0.00000 0.00000 -0.00002 -0.00018 -0.00002 178 3S -0.00007 -0.00003 -0.00077 -0.00413 -0.00081 179 3PX -0.00021 -0.00012 -0.00191 -0.00957 -0.00165 180 3PY 0.00001 0.00004 -0.00001 0.00283 0.00000 181 3PZ -0.00002 0.00020 -0.00021 -0.00096 -0.00014 182 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 183 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 184 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00000 185 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 186 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00002 0.00006 0.00002 189 2S 0.00000 0.00003 0.00017 0.00120 0.00023 26 27 28 29 30 26 3PZ 0.09331 27 4XX 0.00000 0.00092 28 4YY 0.00000 -0.00008 0.00114 29 4ZZ 0.00000 0.00007 -0.00006 0.00089 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00095 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 -0.00026 0.00000 0.00000 34 2S 0.00000 -0.00042 0.00362 -0.00047 0.00000 35 2PX 0.00000 0.00000 0.00000 0.00000 0.00201 36 2PY 0.00000 -0.00106 0.00223 -0.00112 0.00000 37 2PZ 0.01655 0.00000 0.00000 0.00000 0.00000 38 3S 0.00000 -0.00148 0.00401 -0.00135 0.00000 39 3PX 0.00000 0.00000 0.00000 0.00000 0.00097 40 3PY 0.00000 -0.00163 0.00113 -0.00110 0.00000 41 3PZ 0.02467 0.00000 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00001 -0.00004 0.00001 0.00000 43 4YY 0.00000 -0.00004 -0.00008 -0.00004 0.00000 44 4ZZ 0.00000 0.00001 -0.00004 0.00002 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 -0.00012 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00084 0.00000 0.00000 0.00000 0.00000 48 5 C 1S -0.00004 0.00000 0.00000 0.00000 0.00000 49 2S -0.00007 0.00000 0.00002 0.00000 0.00002 50 2PX 0.00025 0.00000 0.00001 0.00000 0.00000 51 2PY 0.00006 0.00000 0.00006 0.00000 0.00006 52 2PZ -0.00044 0.00000 0.00002 0.00000 0.00004 53 3S -0.00043 0.00000 0.00009 0.00005 0.00014 54 3PX -0.00051 0.00010 -0.00006 -0.00002 0.00001 55 3PY -0.00011 0.00004 0.00012 0.00000 0.00014 56 3PZ -0.00242 -0.00007 0.00006 0.00005 0.00012 57 4XX 0.00017 0.00000 0.00000 0.00000 0.00000 58 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 59 4ZZ -0.00007 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00004 0.00000 -0.00001 -0.00001 -0.00001 65 7 C 1S 0.00012 0.00000 0.00000 0.00000 0.00000 66 2S -0.00177 0.00000 0.00000 0.00001 0.00000 67 2PX -0.00219 0.00000 0.00000 0.00002 0.00000 68 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00070 0.00001 0.00000 0.00006 0.00000 70 3S -0.00951 0.00010 -0.00012 0.00019 0.00000 71 3PX -0.00300 0.00000 -0.00003 0.00015 0.00000 72 3PY 0.00013 0.00000 0.00000 -0.00001 -0.00003 73 3PZ 0.00127 0.00004 -0.00015 0.00050 -0.00001 74 4XX 0.00026 0.00000 0.00000 0.00000 0.00000 75 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 76 4ZZ -0.00022 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00029 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00015 0.00000 0.00000 0.00000 0.00000 81 2S 0.00247 -0.00001 0.00000 -0.00001 0.00000 82 9 H 1S -0.00097 0.00000 0.00000 0.00000 0.00000 83 2S -0.00406 0.00002 0.00000 -0.00004 0.00000 84 10 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 85 2S -0.00042 0.00000 0.00000 0.00000 0.00000 86 2PX -0.00003 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00010 0.00000 0.00000 0.00000 0.00000 88 2PZ -0.00117 0.00000 0.00000 0.00000 0.00000 89 3S -0.00055 -0.00002 0.00003 0.00003 0.00000 90 3PX 0.00000 -0.00001 0.00000 0.00001 0.00000 91 3PY 0.00079 -0.00003 0.00004 -0.00002 0.00000 92 3PZ -0.00211 0.00001 -0.00002 0.00003 -0.00003 93 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 94 4YY -0.00005 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 96 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 97 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00010 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00010 0.00000 0.00000 0.00000 0.00000 102 2S 0.00142 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.02191 -0.00039 -0.00082 0.00160 0.00114 104 2S 0.02134 0.00025 -0.00134 0.00254 0.00027 105 14 H 1S 0.00019 0.00000 0.00002 0.00000 0.00003 106 2S -0.00034 0.00011 -0.00017 0.00014 0.00012 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00001 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 134 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00003 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00004 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00016 0.00001 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 161 3S -0.00039 0.00005 -0.00002 0.00000 0.00000 162 3PX -0.00020 0.00034 -0.00007 -0.00009 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 164 3PZ 0.00051 0.00003 0.00000 0.00000 0.00000 165 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00026 0.00000 0.00000 0.00000 0.00000 172 2S -0.00063 -0.00004 0.00000 0.00002 -0.00001 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00003 0.00000 0.00000 0.00000 0.00000 175 2PX -0.00012 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00015 0.00000 0.00000 0.00000 0.00000 178 3S -0.00023 0.00000 0.00000 0.00000 -0.00001 179 3PX -0.00061 0.00000 -0.00001 0.00000 0.00001 180 3PY 0.00017 0.00000 0.00001 0.00000 0.00000 181 3PZ 0.00122 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00028 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4XZ 0.00067 32 4YZ 0.00000 0.00117 33 4 C 1S 0.00000 0.00000 2.05271 34 2S 0.00000 0.00000 -0.01361 0.32496 35 2PX 0.00000 0.00000 0.00000 0.00000 0.36895 36 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00210 0.00000 0.00000 0.00000 38 3S 0.00000 0.00000 -0.02960 0.20116 0.00000 39 3PX 0.00000 0.00000 0.00000 0.00000 0.10335 40 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 3PZ 0.00000 0.00084 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00113 -0.00672 0.00000 43 4YY 0.00000 0.00000 -0.00134 -0.00219 0.00000 44 4ZZ 0.00000 0.00000 -0.00127 -0.00380 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 -0.00022 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 -0.00058 -0.00143 49 2S 0.00000 0.00001 -0.00054 0.01134 0.02092 50 2PX 0.00000 0.00005 -0.00132 0.02020 -0.00058 51 2PY 0.00000 0.00002 -0.00067 0.00938 0.01827 52 2PZ 0.00000 0.00000 -0.00092 0.01358 0.03415 53 3S 0.00000 0.00009 -0.00055 0.01143 0.02144 54 3PX 0.00000 0.00018 -0.00102 0.01276 0.00243 55 3PY 0.00001 0.00006 -0.00059 0.00676 0.00702 56 3PZ 0.00000 0.00002 -0.00032 0.00386 0.01527 57 4XX 0.00000 0.00000 -0.00004 0.00057 -0.00099 58 4YY 0.00000 0.00000 0.00002 -0.00045 -0.00023 59 4ZZ 0.00000 0.00000 0.00000 -0.00019 0.00033 60 4XY 0.00000 0.00000 -0.00008 0.00083 0.00030 61 4XZ 0.00000 0.00000 -0.00011 0.00116 0.00033 62 4YZ 0.00000 0.00000 -0.00006 0.00065 0.00116 63 6 H 1S 0.00000 0.00000 0.00000 -0.00019 -0.00019 64 2S 0.00000 0.00000 0.00019 -0.00267 -0.00255 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 69 2PZ 0.00005 0.00000 0.00000 -0.00001 0.00001 70 3S 0.00008 -0.00001 0.00002 -0.00039 -0.00025 71 3PX 0.00001 0.00000 0.00000 -0.00005 0.00000 72 3PY 0.00000 -0.00001 0.00001 -0.00022 -0.00053 73 3PZ 0.00018 0.00000 0.00002 -0.00032 0.00017 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00001 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 -0.00001 0.00000 0.00001 -0.00002 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 -0.00004 -0.00005 86 2PX 0.00000 0.00000 0.00000 -0.00007 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 -0.00017 -0.00033 89 3S -0.00001 -0.00004 0.00004 -0.00076 0.00005 90 3PX 0.00000 -0.00001 0.00004 -0.00064 0.00002 91 3PY -0.00002 0.00001 0.00000 0.00004 0.00002 92 3PZ 0.00000 -0.00001 0.00012 -0.00216 -0.00313 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00004 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00001 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00015 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 -0.00006 0.00013 103 13 H 1S 0.00172 0.00226 0.00000 -0.00017 -0.00007 104 2S 0.00030 0.00052 0.00019 -0.00265 -0.00091 105 14 H 1S 0.00000 0.00005 -0.00198 0.03084 0.02437 106 2S 0.00000 0.00026 -0.00120 0.01190 0.01602 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 -0.00005 -0.00055 162 3PX 0.00000 0.00000 0.00000 -0.00017 -0.00188 163 3PY 0.00000 0.00000 0.00000 -0.00002 0.00051 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00011 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 175 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00008 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00001 -0.00022 -0.00141 179 3PX 0.00000 0.00000 0.00004 -0.00065 -0.00046 180 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 181 3PZ 0.00000 0.00000 0.00000 -0.00006 -0.00019 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 189 2S 0.00000 0.00000 0.00000 -0.00003 -0.00048 36 37 38 39 40 36 2PY 0.41336 37 2PZ 0.00000 0.39022 38 3S 0.00000 0.00000 0.25007 39 3PX 0.00000 0.00000 0.00000 0.11998 40 3PY 0.07886 0.00000 0.00000 0.00000 0.06236 41 3PZ 0.00000 0.09566 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00354 0.00000 0.00000 43 4YY 0.00000 0.00000 -0.00196 0.00000 0.00000 44 4ZZ 0.00000 0.00000 -0.00155 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S -0.00062 -0.00090 0.00070 -0.00061 -0.00036 49 2S 0.00937 0.01263 0.00575 0.01223 0.00250 50 2PX 0.01793 0.03912 0.00749 0.00367 0.01211 51 2PY -0.00036 0.00747 0.01239 0.00806 0.00131 52 2PZ 0.00934 0.00059 0.00721 0.01435 0.00369 53 3S 0.00591 0.01306 -0.01473 0.01146 0.00031 54 3PX 0.00817 0.02059 -0.00313 0.01824 0.01058 55 3PY -0.00074 0.00274 0.00541 0.00360 0.00090 56 3PZ 0.00377 0.00259 0.00232 0.01265 -0.00004 57 4XX 0.00080 0.00133 0.00123 -0.00161 0.00080 58 4YY -0.00025 -0.00019 -0.00158 -0.00022 -0.00043 59 4ZZ 0.00013 -0.00071 0.00062 0.00152 -0.00031 60 4XY -0.00003 0.00116 0.00021 0.00001 0.00000 61 4XZ 0.00096 0.00003 0.00039 -0.00002 0.00016 62 4YZ -0.00001 0.00009 0.00020 0.00018 -0.00002 63 6 H 1S -0.00048 -0.00007 -0.00450 -0.00158 -0.00036 64 2S -0.00651 -0.00039 -0.01535 -0.00581 -0.00203 65 7 C 1S 0.00000 0.00000 0.00001 0.00000 0.00001 66 2S 0.00000 -0.00001 -0.00036 0.00006 -0.00018 67 2PX 0.00000 -0.00001 -0.00014 0.00004 -0.00033 68 2PY 0.00001 0.00000 -0.00023 -0.00038 0.00008 69 2PZ -0.00002 -0.00002 -0.00137 -0.00006 -0.00076 70 3S -0.00036 -0.00017 -0.00468 -0.00148 -0.00259 71 3PX -0.00003 -0.00005 -0.00064 0.00000 -0.00082 72 3PY 0.00010 0.00006 -0.00149 -0.00158 0.00001 73 3PZ -0.00075 -0.00016 -0.00523 -0.00028 -0.00249 74 4XX 0.00000 0.00000 0.00004 0.00001 0.00003 75 4YY 0.00000 0.00000 0.00001 0.00001 0.00003 76 4ZZ 0.00000 0.00000 -0.00005 -0.00002 -0.00009 77 4XY 0.00000 0.00000 -0.00001 0.00000 0.00001 78 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 79 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 80 8 H 1S 0.00000 0.00000 0.00001 0.00001 0.00002 81 2S 0.00001 -0.00001 0.00036 0.00036 0.00040 82 9 H 1S 0.00000 0.00000 0.00004 0.00000 -0.00002 83 2S -0.00001 0.00010 0.00052 -0.00015 -0.00030 84 10 C 1S 0.00000 0.00000 0.00002 0.00001 0.00000 85 2S 0.00000 -0.00015 -0.00042 0.00002 -0.00004 86 2PX 0.00000 -0.00022 -0.00082 0.00015 -0.00008 87 2PY 0.00000 0.00000 -0.00002 -0.00002 0.00019 88 2PZ 0.00000 -0.00022 -0.00011 -0.00079 -0.00014 89 3S 0.00002 -0.00378 0.00248 0.00384 -0.00019 90 3PX -0.00002 -0.00115 -0.00096 0.00004 -0.00014 91 3PY 0.00013 0.00009 0.00010 -0.00003 0.00105 92 3PZ 0.00004 -0.00217 0.00150 -0.00198 -0.00016 93 4XX 0.00000 0.00002 0.00006 -0.00008 0.00001 94 4YY 0.00000 0.00000 -0.00007 -0.00007 0.00000 95 4ZZ 0.00000 -0.00001 0.00005 0.00033 -0.00001 96 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 97 4XZ 0.00000 0.00008 0.00006 -0.00006 0.00001 98 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 99 11 H 1S 0.00000 0.00000 0.00005 -0.00005 0.00005 100 2S 0.00002 0.00041 0.00079 -0.00100 0.00047 101 12 H 1S 0.00000 -0.00001 -0.00011 0.00013 -0.00002 102 2S 0.00000 -0.00054 -0.00081 0.00059 -0.00011 103 13 H 1S -0.00057 -0.00007 -0.00417 0.00012 -0.00334 104 2S -0.00840 -0.00152 -0.01699 0.00059 -0.01421 105 14 H 1S 0.02403 0.04950 0.04347 0.00828 0.01000 106 2S 0.01554 0.03426 0.03824 0.00517 0.00739 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 -0.00004 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00001 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 -0.00001 -0.00005 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00024 0.00001 132 3PX 0.00000 0.00000 0.00008 0.00030 0.00004 133 3PY 0.00000 0.00000 -0.00002 -0.00003 0.00001 134 3PZ 0.00000 0.00000 -0.00003 -0.00005 0.00000 135 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00002 0.00006 0.00001 147 3PX 0.00000 0.00000 0.00004 0.00032 0.00005 148 3PY 0.00000 0.00000 0.00001 0.00002 0.00000 149 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 157 2S 0.00000 0.00000 0.00003 -0.00038 -0.00004 158 2PX 0.00000 0.00000 -0.00037 -0.00238 -0.00037 159 2PY 0.00000 0.00000 0.00000 0.00019 -0.00001 160 2PZ 0.00000 0.00000 -0.00002 -0.00018 -0.00002 161 3S -0.00007 -0.00003 -0.00076 -0.00413 -0.00081 162 3PX -0.00021 -0.00012 -0.00190 -0.00956 -0.00165 163 3PY 0.00001 0.00004 -0.00002 0.00282 0.00000 164 3PZ -0.00002 0.00020 -0.00020 -0.00096 -0.00014 165 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 166 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 167 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00000 168 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 169 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00002 0.00006 0.00002 172 2S 0.00000 0.00003 0.00017 0.00120 0.00023 173 22 C 1S 0.00000 0.00000 0.00001 0.00006 0.00000 174 2S 0.00000 0.00000 -0.00029 -0.00143 0.00000 175 2PX 0.00000 0.00000 0.00030 -0.00169 0.00000 176 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00003 177 2PZ 0.00000 0.00000 -0.00001 -0.00008 0.00000 178 3S 0.00000 -0.00006 -0.00022 -0.00785 0.00001 179 3PX 0.00000 0.00001 0.00035 -0.00257 0.00001 180 3PY -0.00001 0.00000 0.00000 -0.00002 -0.00005 181 3PZ 0.00000 -0.00011 0.00006 -0.00044 0.00000 182 4XX 0.00000 0.00000 -0.00004 0.00027 0.00000 183 4YY 0.00000 0.00000 0.00001 -0.00003 0.00000 184 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 186 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 -0.00008 -0.00081 0.00003 189 2S 0.00002 -0.00005 -0.00017 -0.00194 0.00021 41 42 43 44 45 41 3PZ 0.09327 42 4XX 0.00000 0.00092 43 4YY 0.00000 -0.00008 0.00114 44 4ZZ 0.00000 0.00007 -0.00006 0.00089 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00095 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S 0.00034 -0.00003 0.00001 0.00000 -0.00008 49 2S 0.00196 0.00050 -0.00046 0.00001 0.00083 50 2PX 0.01593 -0.00076 -0.00033 0.00041 0.00020 51 2PY 0.00065 0.00066 -0.00027 0.00025 -0.00002 52 2PZ 0.00349 0.00099 -0.00033 -0.00055 0.00121 53 3S 0.00070 0.00113 -0.00076 -0.00044 0.00045 54 3PX 0.01515 -0.00122 0.00008 0.00087 0.00000 55 3PY -0.00047 0.00038 -0.00056 -0.00013 0.00002 56 3PZ 0.01140 0.00142 -0.00054 -0.00080 0.00025 57 4XX 0.00174 -0.00002 -0.00003 0.00002 0.00000 58 4YY -0.00022 -0.00004 0.00004 -0.00006 0.00000 59 4ZZ -0.00113 0.00005 -0.00005 0.00002 -0.00010 60 4XY 0.00013 -0.00003 0.00000 -0.00005 0.00001 61 4XZ 0.00002 -0.00001 -0.00005 0.00001 -0.00001 62 4YZ 0.00003 0.00000 0.00000 -0.00002 0.00000 63 6 H 1S -0.00043 -0.00001 0.00009 -0.00001 0.00004 64 2S -0.00017 -0.00025 0.00097 -0.00025 0.00009 65 7 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 66 2S -0.00042 0.00000 0.00000 0.00000 0.00000 67 2PX -0.00003 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00010 0.00000 0.00000 0.00000 0.00000 69 2PZ -0.00117 0.00000 0.00000 0.00000 0.00000 70 3S -0.00056 -0.00002 0.00003 0.00003 0.00000 71 3PX 0.00000 -0.00001 0.00000 0.00001 0.00000 72 3PY 0.00079 -0.00003 0.00004 -0.00002 0.00000 73 3PZ -0.00211 0.00001 -0.00002 0.00003 -0.00003 74 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 75 4YY -0.00005 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 77 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 78 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00009 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00010 0.00000 0.00000 0.00000 0.00000 83 2S 0.00142 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00012 0.00000 0.00000 0.00000 0.00000 85 2S -0.00177 0.00000 0.00000 0.00001 0.00000 86 2PX -0.00219 0.00000 0.00000 0.00002 0.00000 87 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00070 0.00001 0.00000 0.00006 0.00000 89 3S -0.00950 0.00010 -0.00012 0.00019 0.00000 90 3PX -0.00300 0.00000 -0.00003 0.00015 0.00000 91 3PY 0.00014 0.00000 0.00000 -0.00001 -0.00003 92 3PZ 0.00127 0.00004 -0.00015 0.00050 -0.00001 93 4XX 0.00026 0.00000 0.00000 0.00000 0.00000 94 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 95 4ZZ -0.00022 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00029 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00015 0.00000 0.00000 0.00000 0.00000 100 2S 0.00247 -0.00001 0.00000 -0.00001 0.00000 101 12 H 1S -0.00096 0.00000 0.00000 0.00000 0.00000 102 2S -0.00405 0.00002 0.00000 -0.00004 0.00000 103 13 H 1S 0.00019 0.00000 0.00002 0.00000 0.00003 104 2S -0.00033 0.00011 -0.00017 0.00014 0.00012 105 14 H 1S 0.02192 -0.00039 -0.00082 0.00160 0.00114 106 2S 0.02135 0.00026 -0.00135 0.00254 0.00027 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00001 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S -0.00003 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 149 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00003 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00012 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00015 0.00000 0.00000 0.00000 0.00000 161 3S -0.00023 0.00000 0.00000 0.00000 -0.00001 162 3PX -0.00061 0.00000 -0.00001 0.00000 0.00001 163 3PY 0.00017 0.00000 0.00001 0.00000 0.00000 164 3PZ 0.00122 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00028 0.00000 0.00000 0.00000 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00004 0.00000 0.00000 0.00000 0.00000 175 2PX -0.00016 0.00001 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 178 3S -0.00039 0.00005 -0.00002 0.00000 0.00000 179 3PX -0.00020 0.00034 -0.00007 -0.00009 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 181 3PZ 0.00051 0.00003 0.00000 0.00000 0.00000 182 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00026 0.00000 0.00000 0.00000 0.00000 189 2S -0.00063 -0.00004 0.00000 0.00002 -0.00001 46 47 48 49 50 46 4XZ 0.00067 47 4YZ 0.00000 0.00117 48 5 C 1S -0.00009 -0.00007 2.05498 49 2S 0.00096 0.00068 -0.01344 0.32633 50 2PX 0.00031 0.00124 0.00000 0.00000 0.35438 51 2PY 0.00105 -0.00001 0.00000 0.00000 0.00000 52 2PZ -0.00005 0.00005 0.00000 0.00000 0.00000 53 3S 0.00026 0.00036 -0.03645 0.23611 0.00000 54 3PX -0.00001 0.00030 0.00000 0.00000 0.11190 55 3PY 0.00009 0.00001 0.00000 0.00000 0.00000 56 3PZ 0.00002 0.00004 0.00000 0.00000 0.00000 57 4XX 0.00000 -0.00007 -0.00090 -0.00921 0.00000 58 4YY -0.00010 0.00000 -0.00145 0.00112 0.00000 59 4ZZ 0.00001 -0.00002 -0.00111 -0.00519 0.00000 60 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 61 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00002 -0.00196 0.03098 0.00105 64 2S -0.00008 0.00008 -0.00121 0.01238 0.00024 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 -0.00011 0.00000 69 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 70 3S -0.00001 -0.00004 0.00000 -0.00058 -0.00039 71 3PX 0.00000 -0.00001 0.00000 -0.00008 0.00020 72 3PY -0.00002 0.00001 0.00009 -0.00203 -0.00020 73 3PZ 0.00000 -0.00001 0.00000 -0.00047 -0.00018 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00009 0.00011 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00006 0.00001 84 10 C 1S 0.00000 0.00000 0.00000 -0.00019 -0.00012 85 2S 0.00001 0.00000 -0.00020 0.00510 0.00225 86 2PX 0.00001 0.00000 -0.00009 0.00177 0.00002 87 2PY 0.00000 0.00000 -0.00019 0.00371 0.00070 88 2PZ 0.00005 0.00000 -0.00117 0.02398 0.00790 89 3S 0.00008 -0.00001 0.00013 0.00692 0.00564 90 3PX 0.00001 0.00000 -0.00008 0.00179 0.00000 91 3PY 0.00000 -0.00001 -0.00024 0.00225 0.00058 92 3PZ 0.00018 0.00000 -0.00127 0.01981 0.00425 93 4XX 0.00000 0.00000 0.00000 -0.00030 0.00003 94 4YY 0.00000 0.00000 0.00000 -0.00018 -0.00003 95 4ZZ 0.00000 0.00000 -0.00007 0.00166 0.00057 96 4XY 0.00000 0.00000 0.00000 0.00007 0.00004 97 4XZ 0.00000 0.00000 -0.00002 0.00039 0.00047 98 4YZ 0.00000 0.00000 -0.00005 0.00082 0.00023 99 11 H 1S 0.00000 0.00000 0.00000 -0.00015 -0.00026 100 2S 0.00000 0.00000 0.00020 -0.00287 -0.00585 101 12 H 1S 0.00000 0.00000 0.00000 -0.00019 0.00001 102 2S -0.00001 -0.00001 0.00018 -0.00332 -0.00013 103 13 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 104 2S 0.00000 0.00026 0.00000 0.00013 0.00023 105 14 H 1S 0.00172 0.00226 0.00000 -0.00020 -0.00035 106 2S 0.00030 0.00052 0.00026 -0.00342 -0.00577 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00002 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00003 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 -0.00009 132 3PX 0.00000 0.00000 0.00000 -0.00011 -0.00099 133 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 134 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00009 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 -0.00020 -0.00015 162 3PX 0.00000 0.00000 0.00001 -0.00046 -0.00029 163 3PY 0.00000 0.00000 -0.00001 0.00003 -0.00009 164 3PZ 0.00000 0.00000 0.00000 -0.00022 -0.00033 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00002 0.00003 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 -0.00008 0.00013 175 2PX 0.00000 0.00000 0.00000 0.00003 0.00204 176 2PY 0.00000 0.00000 0.00000 -0.00002 0.00020 177 2PZ 0.00000 0.00000 0.00000 0.00007 0.00111 178 3S 0.00000 0.00000 0.00016 -0.00064 0.00234 179 3PX 0.00000 0.00000 0.00003 -0.00039 0.00812 180 3PY 0.00000 0.00000 0.00000 -0.00033 0.00105 181 3PZ 0.00000 0.00000 0.00004 0.00025 0.00632 182 4XX 0.00000 0.00000 0.00000 0.00003 0.00012 183 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 184 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 185 4XY 0.00000 0.00000 0.00000 0.00001 0.00002 186 4XZ 0.00000 0.00000 0.00000 0.00002 0.00007 187 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00005 189 2S 0.00000 0.00000 0.00003 -0.00065 -0.00108 51 52 53 54 55 51 2PY 0.41151 52 2PZ 0.00000 0.38401 53 3S 0.00000 0.00000 0.30056 54 3PX 0.00000 0.00000 0.00000 0.12490 55 3PY 0.07408 0.00000 0.00000 0.00000 0.05321 56 3PZ 0.00000 0.09696 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 -0.00711 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00243 0.00000 0.00000 59 4ZZ 0.00000 0.00000 -0.00427 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.09692 0.00070 0.04240 0.00025 0.04296 64 2S 0.06456 0.00049 0.02341 -0.00063 0.04178 65 7 C 1S 0.00000 0.00000 0.00002 0.00001 0.00005 66 2S -0.00008 -0.00005 -0.00040 -0.00009 -0.00095 67 2PX -0.00001 0.00000 -0.00011 -0.00005 0.00000 68 2PY -0.00027 -0.00017 -0.00123 -0.00020 -0.00108 69 2PZ -0.00004 -0.00006 0.00017 -0.00019 0.00178 70 3S -0.00336 0.00006 -0.00142 -0.00184 -0.00547 71 3PX -0.00018 0.00002 -0.00034 0.00051 -0.00015 72 3PY -0.00450 -0.00131 -0.00425 -0.00083 -0.00385 73 3PZ -0.00024 -0.00028 0.00049 -0.00062 0.00275 74 4XX 0.00000 0.00000 0.00001 0.00001 -0.00005 75 4YY 0.00001 0.00000 0.00002 0.00003 0.00004 76 4ZZ -0.00001 0.00000 -0.00002 -0.00004 0.00006 77 4XY 0.00000 0.00000 0.00001 0.00002 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 79 4YZ 0.00003 0.00002 0.00005 0.00002 0.00002 80 8 H 1S 0.00000 0.00000 0.00004 0.00005 -0.00005 81 2S 0.00015 0.00006 0.00041 0.00088 -0.00025 82 9 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00011 83 2S 0.00010 0.00023 0.00004 0.00006 -0.00014 84 10 C 1S -0.00024 -0.00095 -0.00008 -0.00013 -0.00030 85 2S 0.00423 0.01885 0.00439 0.00144 0.00327 86 2PX 0.00094 0.00649 0.00232 0.00002 0.00013 87 2PY -0.00061 0.01256 0.00317 0.00032 -0.00170 88 2PZ 0.01388 0.04486 0.02221 0.00379 0.00267 89 3S 0.00981 0.01744 0.00013 0.00758 0.00649 90 3PX 0.00068 0.00365 0.00180 -0.00074 -0.00003 91 3PY 0.00035 0.00759 0.00224 0.00009 -0.00189 92 3PZ 0.00821 0.01550 0.01207 0.00263 0.00064 93 4XX -0.00007 -0.00038 -0.00096 -0.00026 0.00001 94 4YY -0.00006 -0.00029 -0.00038 -0.00014 -0.00034 95 4ZZ 0.00108 0.00023 0.00238 0.00065 0.00048 96 4XY 0.00000 0.00021 0.00004 0.00005 0.00001 97 4XZ 0.00020 0.00058 0.00013 0.00053 0.00001 98 4YZ 0.00005 0.00129 0.00035 0.00005 0.00023 99 11 H 1S 0.00000 -0.00029 -0.00230 -0.00206 0.00009 100 2S -0.00011 -0.00246 -0.01153 -0.01243 -0.00013 101 12 H 1S -0.00001 -0.00045 -0.00122 -0.00012 0.00015 102 2S -0.00012 -0.00666 -0.00380 -0.00091 0.00030 103 13 H 1S 0.00000 0.00000 0.00011 0.00012 0.00006 104 2S 0.00019 0.00011 0.00169 0.00167 0.00108 105 14 H 1S 0.00000 -0.00037 -0.00410 -0.00228 -0.00011 106 2S 0.00001 -0.00550 -0.01509 -0.01064 -0.00027 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00001 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00002 0.00001 0.00001 110 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00009 0.00016 0.00004 113 3PX 0.00000 0.00000 0.00002 -0.00008 -0.00005 114 3PY 0.00000 0.00000 -0.00005 -0.00006 0.00000 115 3PZ 0.00000 0.00000 0.00002 0.00004 0.00002 116 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00003 -0.00003 -0.00002 124 17 H 1S 0.00000 0.00000 0.00001 0.00001 0.00001 125 2S 0.00000 -0.00001 0.00037 0.00025 0.00025 126 18 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 127 2S 0.00000 0.00000 0.00004 0.00008 0.00001 128 2PX 0.00000 0.00000 -0.00039 -0.00078 -0.00007 129 2PY 0.00000 0.00000 -0.00002 0.00002 0.00001 130 2PZ 0.00000 0.00000 -0.00005 -0.00006 -0.00001 131 3S 0.00000 0.00001 0.00003 0.00079 0.00005 132 3PX -0.00002 -0.00003 -0.00340 -0.00509 -0.00042 133 3PY 0.00000 0.00000 -0.00013 0.00011 0.00010 134 3PZ 0.00000 0.00005 -0.00044 -0.00047 -0.00005 135 4XX 0.00000 0.00000 -0.00002 0.00010 0.00000 136 4YY 0.00000 0.00000 0.00002 -0.00003 0.00000 137 4ZZ 0.00000 0.00000 0.00000 -0.00005 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00001 -0.00001 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 143 2PX 0.00000 0.00000 0.00000 0.00001 -0.00001 144 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00007 -0.00005 -0.00008 147 3PX 0.00000 0.00000 -0.00007 0.00013 -0.00022 148 3PY 0.00000 0.00000 -0.00007 0.00009 -0.00003 149 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 157 2S 0.00000 0.00000 -0.00008 -0.00017 -0.00005 158 2PX 0.00000 0.00000 0.00018 -0.00033 0.00062 159 2PY -0.00001 0.00000 -0.00011 -0.00054 -0.00002 160 2PZ 0.00000 0.00000 0.00003 -0.00033 0.00023 161 3S -0.00051 0.00013 -0.00008 -0.00064 -0.00001 162 3PX -0.00024 -0.00025 0.00010 -0.00161 0.00159 163 3PY -0.00035 0.00017 -0.00080 0.00022 -0.00060 164 3PZ -0.00015 0.00000 0.00042 -0.00177 0.00093 165 4XX 0.00000 0.00000 0.00001 -0.00002 0.00002 166 4YY 0.00000 0.00000 0.00001 0.00000 0.00001 167 4ZZ 0.00000 0.00000 -0.00001 0.00001 -0.00002 168 4XY 0.00000 0.00000 0.00001 0.00007 0.00002 169 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00001 170 4YZ 0.00000 0.00000 0.00001 0.00005 0.00001 171 21 H 1S 0.00000 0.00000 0.00000 0.00004 -0.00001 172 2S 0.00003 0.00003 0.00009 0.00051 -0.00013 173 22 C 1S 0.00000 0.00000 0.00004 0.00004 -0.00002 174 2S 0.00001 0.00005 0.00014 -0.00038 0.00039 175 2PX 0.00028 0.00071 0.00061 0.00777 0.00085 176 2PY -0.00001 0.00004 0.00007 0.00087 -0.00007 177 2PZ 0.00010 0.00022 0.00128 0.00549 0.00059 178 3S 0.00090 -0.00066 0.00126 0.00244 0.00172 179 3PX 0.00149 0.00512 0.00340 0.01263 0.00220 180 3PY 0.00026 0.00060 0.00015 0.00214 -0.00001 181 3PZ 0.00056 0.00003 0.00206 0.01155 0.00088 182 4XX 0.00002 0.00006 0.00056 0.00070 0.00021 183 4YY 0.00000 0.00000 -0.00011 -0.00015 -0.00003 184 4ZZ 0.00000 -0.00001 -0.00023 -0.00026 -0.00012 185 4XY 0.00000 0.00001 -0.00001 0.00006 0.00004 186 4XZ 0.00001 0.00001 0.00006 0.00018 0.00002 187 4YZ 0.00000 0.00000 0.00000 0.00007 0.00001 188 23 H 1S 0.00000 -0.00004 -0.00059 -0.00157 0.00000 189 2S 0.00000 -0.00122 -0.00382 -0.00490 -0.00003 56 57 58 59 60 56 3PZ 0.09658 57 4XX 0.00000 0.00149 58 4YY 0.00000 -0.00017 0.00186 59 4ZZ 0.00000 0.00002 -0.00024 0.00145 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00042 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00018 -0.00103 0.00754 -0.00119 0.00009 64 2S -0.00010 -0.00176 0.00684 -0.00308 0.00002 65 7 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 66 2S -0.00046 0.00000 0.00001 0.00000 0.00000 67 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 68 2PY -0.00158 0.00000 0.00005 -0.00001 0.00000 69 2PZ -0.00044 0.00000 0.00000 0.00000 0.00000 70 3S 0.00200 -0.00002 0.00026 -0.00011 0.00001 71 3PX 0.00022 0.00000 0.00001 0.00000 0.00000 72 3PY -0.00215 -0.00003 0.00058 -0.00029 0.00001 73 3PZ -0.00015 -0.00003 0.00000 0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY -0.00010 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00006 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 78 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00007 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 81 2S -0.00009 0.00000 -0.00001 0.00001 0.00000 82 9 H 1S 0.00024 0.00000 0.00000 0.00000 0.00000 83 2S 0.00192 0.00001 -0.00002 0.00000 0.00000 84 10 C 1S -0.00056 0.00000 0.00001 -0.00008 0.00000 85 2S 0.01094 -0.00025 -0.00028 0.00173 0.00008 86 2PX 0.00151 0.00003 -0.00004 0.00057 0.00002 87 2PY 0.00723 -0.00003 -0.00005 0.00112 0.00000 88 2PZ 0.01201 -0.00056 -0.00047 -0.00015 0.00023 89 3S -0.00033 -0.00076 -0.00148 0.00324 0.00007 90 3PX 0.00122 -0.00020 -0.00007 0.00038 0.00002 91 3PY 0.00561 -0.00013 -0.00035 0.00081 0.00000 92 3PZ 0.00191 -0.00046 -0.00095 0.00011 0.00007 93 4XX 0.00003 0.00002 -0.00001 0.00000 0.00000 94 4YY -0.00005 0.00000 0.00002 -0.00008 0.00000 95 4ZZ -0.00049 -0.00005 -0.00006 0.00007 0.00000 96 4XY 0.00003 0.00000 0.00000 0.00001 0.00000 97 4XZ 0.00015 0.00000 -0.00001 -0.00007 0.00001 98 4YZ 0.00018 -0.00002 0.00000 -0.00007 0.00000 99 11 H 1S 0.00033 0.00003 0.00000 0.00001 0.00000 100 2S 0.00542 0.00057 -0.00014 -0.00023 -0.00001 101 12 H 1S -0.00578 0.00000 0.00000 0.00014 0.00000 102 2S -0.01806 -0.00007 -0.00012 0.00070 0.00000 103 13 H 1S 0.00007 0.00000 0.00000 0.00000 0.00000 104 2S 0.00063 0.00000 -0.00002 0.00000 0.00000 105 14 H 1S -0.00102 0.00002 -0.00001 0.00006 0.00000 106 2S -0.00393 0.00015 -0.00035 0.00070 -0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00002 0.00000 0.00000 0.00000 0.00000 113 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00019 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00002 0.00000 0.00000 0.00000 0.00000 128 2PX -0.00008 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00011 0.00000 0.00000 0.00000 0.00000 131 3S -0.00007 -0.00001 0.00000 0.00000 0.00000 132 3PX -0.00053 0.00003 0.00000 0.00000 0.00000 133 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00119 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00007 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY -0.00031 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00038 0.00004 0.00002 -0.00002 0.00000 162 3PX -0.00078 0.00010 -0.00002 -0.00004 0.00002 163 3PY -0.00008 -0.00008 0.00003 0.00001 0.00000 164 3PZ -0.00006 0.00007 -0.00001 -0.00002 0.00000 165 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 172 2S 0.00041 0.00000 0.00000 0.00000 0.00000 173 22 C 1S -0.00005 0.00000 0.00000 0.00000 0.00000 174 2S 0.00064 0.00003 0.00000 0.00000 0.00000 175 2PX 0.00475 0.00009 -0.00001 0.00000 0.00003 176 2PY 0.00059 0.00003 0.00000 0.00000 0.00000 177 2PZ 0.00007 0.00004 0.00000 0.00000 0.00001 178 3S 0.00106 0.00037 -0.00017 -0.00001 0.00003 179 3PX 0.01181 0.00046 -0.00022 0.00002 0.00005 180 3PY 0.00151 0.00013 0.00000 -0.00004 0.00000 181 3PZ -0.00216 0.00026 -0.00007 -0.00001 0.00005 182 4XX 0.00048 -0.00001 0.00000 0.00000 0.00000 183 4YY -0.00009 0.00000 0.00000 0.00000 0.00000 184 4ZZ -0.00012 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00084 0.00000 0.00000 0.00000 0.00000 189 2S -0.00395 0.00006 -0.00002 0.00003 0.00000 61 62 63 64 65 61 4XZ 0.00069 62 4YZ 0.00000 0.00065 63 6 H 1S 0.00001 0.00008 0.21713 64 2S 0.00000 0.00001 0.11577 0.16496 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05092 66 2S 0.00000 0.00001 0.00000 0.00006 -0.01170 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00005 0.00000 0.00029 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00004 0.00000 70 3S 0.00000 0.00006 0.00007 0.00130 -0.03425 71 3PX -0.00001 0.00000 0.00000 0.00003 0.00000 72 3PY -0.00001 0.00017 0.00023 0.00301 0.00000 73 3PZ 0.00000 0.00001 0.00000 0.00018 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00141 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00123 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00129 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00170 81 2S 0.00000 0.00000 0.00000 -0.00015 -0.00043 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00166 83 2S 0.00000 -0.00001 0.00000 -0.00011 -0.00064 84 10 C 1S -0.00002 -0.00004 0.00000 0.00016 0.00000 85 2S 0.00027 0.00071 -0.00013 -0.00247 -0.00013 86 2PX 0.00055 0.00018 -0.00001 -0.00020 0.00000 87 2PY 0.00016 0.00007 -0.00028 -0.00446 -0.00105 88 2PZ 0.00037 0.00127 -0.00025 -0.00432 0.00000 89 3S 0.00015 0.00037 -0.00400 -0.01622 0.00028 90 3PX 0.00045 0.00004 -0.00014 -0.00051 0.00000 91 3PY 0.00003 0.00015 -0.00097 -0.00527 -0.00147 92 3PZ 0.00003 0.00018 -0.00282 -0.00973 0.00000 93 4XX 0.00000 -0.00003 0.00000 -0.00003 0.00000 94 4YY -0.00001 0.00000 0.00004 0.00065 -0.00011 95 4ZZ -0.00001 -0.00002 -0.00001 -0.00038 0.00000 96 4XY 0.00002 0.00000 0.00000 0.00001 0.00000 97 4XZ -0.00005 0.00001 0.00000 -0.00001 0.00000 98 4YZ 0.00000 0.00000 0.00004 0.00010 0.00000 99 11 H 1S 0.00008 0.00000 -0.00001 -0.00027 0.00000 100 2S 0.00030 -0.00002 -0.00039 -0.00001 0.00009 101 12 H 1S 0.00002 0.00000 0.00000 -0.00015 0.00000 102 2S 0.00008 -0.00003 -0.00017 -0.00034 0.00013 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00014 0.00000 105 14 H 1S 0.00005 0.00000 -0.00001 -0.00105 0.00000 106 2S 0.00009 -0.00002 -0.00104 -0.00589 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 114 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00001 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00002 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00026 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00011 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00012 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 135 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00001 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00004 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 0.00000 0.00001 0.00040 0.00001 162 3PX 0.00001 0.00000 -0.00001 0.00008 0.00002 163 3PY -0.00001 0.00000 0.00003 0.00045 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00007 0.00004 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00003 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 174 2S 0.00002 0.00000 0.00000 -0.00009 0.00000 175 2PX 0.00009 0.00001 -0.00001 -0.00061 0.00000 176 2PY 0.00002 0.00000 -0.00001 -0.00045 0.00000 177 2PZ 0.00001 0.00000 0.00000 -0.00017 0.00000 178 3S 0.00009 0.00000 -0.00055 -0.00322 0.00000 179 3PX 0.00022 0.00004 -0.00060 -0.00284 0.00001 180 3PY 0.00006 0.00000 0.00020 0.00072 0.00000 181 3PZ 0.00001 0.00000 -0.00018 -0.00110 0.00001 182 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00005 0.00000 184 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 -0.00011 0.00000 189 2S 0.00002 0.00000 -0.00011 -0.00016 0.00000 66 67 68 69 70 66 2S 0.30682 67 2PX 0.00000 0.41188 68 2PY 0.00000 0.00000 0.38124 69 2PZ 0.00000 0.00000 0.00000 0.38896 70 3S 0.22724 0.00000 0.00000 0.00000 0.30209 71 3PX 0.00000 0.10594 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.09887 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.10249 0.00000 74 4XX 0.00014 0.00000 0.00000 0.00000 -0.00022 75 4YY -0.00365 0.00000 0.00000 0.00000 -0.00324 76 4ZZ -0.00249 0.00000 0.00000 0.00000 -0.00010 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.02785 0.07932 0.01253 0.00676 0.03034 81 2S 0.00951 0.05032 0.00743 0.00405 -0.00477 82 9 H 1S 0.02734 0.04270 0.00965 0.04453 0.03402 83 2S 0.00994 0.02853 0.00580 0.02891 0.01332 84 10 C 1S -0.00013 0.00000 -0.00105 0.00000 0.00028 85 2S 0.00349 0.00000 0.02291 0.00000 0.00260 86 2PX 0.00000 -0.00005 0.00000 0.00000 0.00000 87 2PY 0.02291 0.00000 0.07729 0.00000 0.02762 88 2PZ 0.00000 0.00000 0.00000 0.00042 0.00000 89 3S 0.00260 0.00000 0.02762 0.00000 -0.01566 90 3PX 0.00000 -0.00093 0.00000 0.00000 0.00000 91 3PY 0.02052 0.00000 0.03407 0.00000 0.01958 92 3PZ 0.00000 0.00000 0.00000 -0.00123 0.00000 93 4XX -0.00023 0.00000 -0.00056 0.00000 -0.00079 94 4YY 0.00250 0.00000 0.00251 0.00000 0.00369 95 4ZZ -0.00022 0.00000 -0.00064 0.00000 -0.00124 96 4XY 0.00000 0.00114 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00104 0.00000 99 11 H 1S -0.00011 -0.00012 -0.00032 0.00000 -0.00122 100 2S -0.00166 -0.00196 -0.00464 -0.00003 -0.00090 101 12 H 1S -0.00013 -0.00008 -0.00033 -0.00008 -0.00222 102 2S -0.00208 -0.00121 -0.00487 -0.00081 -0.00793 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 104 2S 0.00008 0.00009 0.00001 0.00033 0.00142 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 109 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 111 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 112 3S -0.00002 -0.00006 0.00000 0.00000 -0.00008 113 3PX 0.00002 0.00014 0.00002 0.00001 0.00016 114 3PY 0.00000 0.00003 0.00000 0.00000 0.00001 115 3PZ -0.00001 -0.00013 0.00001 0.00000 -0.00013 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00002 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00008 125 2S -0.00002 0.00018 -0.00001 0.00000 -0.00056 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 131 3S 0.00000 0.00000 0.00000 0.00000 0.00006 132 3PX 0.00001 0.00000 0.00000 0.00001 0.00035 133 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 143 2PX 0.00000 0.00000 0.00000 0.00000 -0.00006 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 145 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 146 3S -0.00001 -0.00010 0.00000 -0.00004 -0.00078 147 3PX -0.00005 -0.00014 -0.00001 -0.00005 -0.00049 148 3PY 0.00000 0.00000 0.00000 -0.00001 0.00015 149 3PZ -0.00002 -0.00010 -0.00001 0.00002 -0.00046 150 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00001 0.00000 -0.00001 -0.00015 158 2PX -0.00001 -0.00001 0.00000 -0.00003 -0.00017 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00002 -0.00002 0.00000 -0.00004 -0.00002 161 3S -0.00003 -0.00003 -0.00001 0.00044 0.00071 162 3PX -0.00065 -0.00038 0.00000 -0.00139 -0.00064 163 3PY -0.00002 -0.00001 -0.00002 -0.00005 -0.00007 164 3PZ -0.00040 -0.00034 0.00000 -0.00007 0.00099 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00004 166 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 172 2S 0.00002 0.00001 0.00000 0.00004 -0.00002 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 -0.00007 175 2PX 0.00000 0.00000 0.00000 0.00000 -0.00023 176 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 177 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00031 178 3S -0.00017 0.00000 -0.00002 -0.00038 -0.00190 179 3PX -0.00011 0.00007 -0.00012 -0.00016 -0.00155 180 3PY -0.00002 -0.00009 0.00002 -0.00014 -0.00028 181 3PZ -0.00033 0.00003 -0.00001 -0.00046 -0.00263 182 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00014 71 72 73 74 75 71 3PX 0.08584 72 3PY 0.00000 0.08588 73 3PZ 0.00000 0.00000 0.09074 74 4XX 0.00000 0.00000 0.00000 0.00113 75 4YY 0.00000 0.00000 0.00000 -0.00011 0.00121 76 4ZZ 0.00000 0.00000 0.00000 -0.00006 -0.00011 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.05113 0.00786 0.00551 0.00438 -0.00079 81 2S 0.04889 0.00645 0.00409 0.00431 -0.00102 82 9 H 1S 0.02649 0.00709 0.02915 0.00062 -0.00087 83 2S 0.02785 0.00655 0.02842 0.00050 -0.00155 84 10 C 1S 0.00000 -0.00147 0.00000 0.00000 -0.00011 85 2S 0.00000 0.02052 0.00000 -0.00023 0.00250 86 2PX -0.00093 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.03407 0.00000 -0.00056 0.00251 88 2PZ 0.00000 0.00000 -0.00123 0.00000 0.00000 89 3S 0.00000 0.01958 0.00000 -0.00079 0.00369 90 3PX -0.00257 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.01442 0.00000 -0.00111 0.00189 92 3PZ 0.00000 0.00000 -0.00415 0.00000 0.00000 93 4XX 0.00000 -0.00111 0.00000 0.00000 -0.00001 94 4YY 0.00000 0.00189 0.00000 -0.00001 -0.00002 95 4ZZ 0.00000 -0.00167 0.00000 0.00000 -0.00001 96 4XY 0.00074 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00072 0.00000 0.00000 99 11 H 1S -0.00112 -0.00278 -0.00020 0.00000 0.00002 100 2S -0.00407 -0.00869 -0.00031 -0.00005 -0.00015 101 12 H 1S -0.00056 -0.00203 -0.00076 0.00000 0.00003 102 2S -0.00243 -0.00760 -0.00160 0.00013 -0.00003 103 13 H 1S 0.00002 0.00001 0.00020 0.00000 0.00000 104 2S 0.00047 0.00015 0.00283 -0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00005 -0.00001 -0.00008 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00004 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00005 0.00000 -0.00001 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ -0.00006 0.00001 0.00000 0.00000 0.00000 112 3S -0.00026 0.00001 -0.00001 0.00000 0.00000 113 3PX 0.00044 0.00013 0.00005 0.00000 0.00000 114 3PY -0.00001 -0.00001 0.00002 0.00000 0.00000 115 3PZ -0.00058 0.00006 -0.00007 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00001 0.00002 0.00000 0.00000 124 17 H 1S -0.00006 0.00000 0.00000 0.00000 0.00000 125 2S 0.00109 -0.00010 0.00006 0.00001 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX -0.00001 -0.00002 0.00000 0.00000 0.00000 129 2PY -0.00002 0.00000 0.00001 0.00000 0.00000 130 2PZ 0.00002 -0.00001 0.00000 0.00000 0.00000 131 3S -0.00005 -0.00001 0.00012 0.00000 0.00000 132 3PX -0.00009 -0.00017 0.00008 0.00000 0.00000 133 3PY -0.00024 -0.00002 0.00010 0.00000 0.00000 134 3PZ 0.00012 -0.00007 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00007 -0.00001 0.00001 0.00000 0.00000 143 2PX -0.00019 -0.00004 0.00028 0.00000 0.00000 144 2PY 0.00004 -0.00002 -0.00002 0.00000 0.00000 145 2PZ -0.00031 -0.00004 0.00019 0.00000 0.00000 146 3S -0.00100 -0.00007 -0.00014 0.00000 0.00000 147 3PX -0.00116 -0.00027 0.00167 0.00001 0.00000 148 3PY 0.00019 -0.00015 -0.00013 0.00000 0.00000 149 3PZ -0.00169 -0.00024 0.00090 0.00000 0.00000 150 4XX -0.00001 -0.00001 0.00002 0.00000 0.00000 151 4YY 0.00002 0.00000 -0.00001 0.00000 0.00000 152 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00002 0.00000 0.00001 0.00000 0.00000 155 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00002 0.00000 0.00002 0.00000 0.00000 157 2S -0.00016 0.00000 -0.00035 0.00000 0.00000 158 2PX -0.00018 0.00001 -0.00008 0.00000 0.00000 159 2PY -0.00001 0.00003 0.00000 0.00000 0.00000 160 2PZ 0.00018 0.00002 -0.00037 0.00000 0.00000 161 3S -0.00008 0.00000 0.00096 0.00000 -0.00002 162 3PX -0.00045 0.00004 -0.00201 -0.00002 -0.00004 163 3PY -0.00004 -0.00002 -0.00009 0.00000 0.00000 164 3PZ -0.00007 0.00005 0.00026 -0.00006 -0.00006 165 4XX 0.00004 0.00000 -0.00011 0.00000 0.00000 166 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 167 4ZZ -0.00003 0.00000 0.00015 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 170 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 171 21 H 1S -0.00002 0.00000 0.00002 0.00000 0.00000 172 2S -0.00010 0.00003 0.00049 0.00000 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00001 0.00001 -0.00004 0.00000 0.00000 175 2PX 0.00009 -0.00007 -0.00029 0.00000 0.00000 176 2PY -0.00002 0.00001 0.00000 0.00000 0.00000 177 2PZ 0.00010 -0.00016 -0.00029 0.00000 0.00000 178 3S 0.00017 -0.00011 -0.00171 0.00001 0.00000 179 3PX 0.00026 -0.00060 -0.00095 0.00001 -0.00001 180 3PY -0.00044 0.00001 -0.00014 0.00000 0.00001 181 3PZ 0.00062 -0.00038 -0.00169 0.00002 -0.00001 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00002 0.00008 0.00006 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00105 77 4XY 0.00000 0.00096 78 4XZ 0.00000 0.00000 0.00130 79 4YZ 0.00000 0.00000 0.00000 0.00091 80 8 H 1S -0.00093 0.00195 0.00105 0.00021 0.21593 81 2S -0.00230 0.00042 0.00029 0.00003 0.11187 82 9 H 1S 0.00098 0.00087 0.00338 0.00098 -0.00052 83 2S 0.00172 0.00021 0.00078 0.00021 -0.00817 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00022 0.00000 0.00000 0.00000 -0.00011 86 2PX 0.00000 0.00114 0.00000 0.00000 -0.00012 87 2PY -0.00064 0.00000 0.00000 0.00000 -0.00032 88 2PZ 0.00000 0.00000 0.00000 0.00104 0.00000 89 3S -0.00123 0.00000 0.00000 0.00000 -0.00122 90 3PX 0.00000 0.00074 0.00000 0.00000 -0.00112 91 3PY -0.00167 0.00000 0.00000 0.00000 -0.00277 92 3PZ 0.00000 0.00000 0.00000 0.00072 -0.00020 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY -0.00001 0.00000 0.00000 0.00000 0.00002 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 -0.00016 0.00000 0.00000 0.00005 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00000 99 11 H 1S 0.00000 0.00005 0.00000 0.00000 -0.00003 100 2S 0.00020 0.00028 -0.00001 0.00002 -0.00165 101 12 H 1S 0.00000 0.00003 0.00000 0.00003 0.00000 102 2S 0.00003 0.00017 -0.00003 0.00015 0.00039 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 -0.00011 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00017 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00009 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00001 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00030 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 -0.00014 147 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ -0.00001 0.00000 0.00000 0.00000 -0.00002 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00001 0.00000 0.00001 0.00000 -0.00001 161 3S 0.00004 0.00000 0.00002 0.00000 -0.00007 162 3PX 0.00017 0.00000 0.00009 0.00000 -0.00022 163 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00006 164 3PZ 0.00016 0.00000 0.00014 0.00000 -0.00067 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00001 0.00000 0.00000 0.00000 0.00001 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00001 0.00001 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 180 3PY -0.00001 0.00000 0.00000 0.00000 -0.00004 181 3PZ 0.00000 0.00000 0.00001 0.00001 0.00001 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.16627 82 9 H 1S -0.00841 0.21529 83 2S -0.02546 0.11394 0.15894 84 10 C 1S 0.00009 0.00000 0.00013 2.05092 85 2S -0.00166 -0.00013 -0.00208 -0.01170 0.30682 86 2PX -0.00196 -0.00008 -0.00121 0.00000 0.00000 87 2PY -0.00463 -0.00033 -0.00487 0.00000 0.00000 88 2PZ -0.00003 -0.00008 -0.00081 0.00000 0.00000 89 3S -0.00090 -0.00222 -0.00793 -0.03425 0.22723 90 3PX -0.00407 -0.00056 -0.00243 0.00000 0.00000 91 3PY -0.00869 -0.00202 -0.00760 0.00000 0.00000 92 3PZ -0.00031 -0.00076 -0.00160 0.00000 0.00000 93 4XX -0.00005 0.00000 0.00013 -0.00141 0.00014 94 4YY -0.00016 0.00003 -0.00003 -0.00123 -0.00365 95 4ZZ 0.00020 0.00000 0.00003 -0.00129 -0.00249 96 4XY 0.00028 0.00003 0.00017 0.00000 0.00000 97 4XZ -0.00001 0.00000 -0.00003 0.00000 0.00000 98 4YZ 0.00002 0.00003 0.00015 0.00000 0.00000 99 11 H 1S -0.00165 0.00000 0.00039 -0.00170 0.02785 100 2S -0.00907 0.00041 0.00361 -0.00043 0.00951 101 12 H 1S 0.00041 -0.00005 -0.00202 -0.00166 0.02733 102 2S 0.00361 -0.00202 -0.00836 -0.00064 0.00994 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00019 0.00000 -0.00005 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00002 0.00000 0.00000 0.00000 0.00008 107 15 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 108 2S -0.00016 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00018 0.00000 0.00000 0.00000 0.00000 110 2PY -0.00006 0.00000 0.00000 0.00000 0.00000 111 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 112 3S -0.00101 0.00000 0.00002 0.00000 -0.00002 113 3PX 0.00046 0.00000 -0.00002 0.00000 0.00002 114 3PY 0.00061 0.00000 -0.00001 0.00000 0.00000 115 3PZ 0.00007 0.00000 0.00000 0.00000 -0.00001 116 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 118 4ZZ -0.00004 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 123 2S 0.00025 0.00000 0.00000 0.00000 0.00000 124 17 H 1S -0.00037 0.00000 0.00000 0.00000 0.00000 125 2S -0.00171 0.00000 0.00008 0.00000 -0.00002 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00001 0.00000 0.00000 0.00000 0.00000 128 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 130 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 131 3S 0.00016 0.00000 0.00000 0.00000 -0.00001 132 3PX -0.00013 0.00000 -0.00001 0.00000 -0.00005 133 3PY 0.00017 0.00000 0.00000 0.00000 0.00000 134 3PZ -0.00008 0.00000 -0.00001 0.00000 -0.00002 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 142 2S 0.00014 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00058 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00128 0.00000 0.00000 0.00000 0.00000 146 3S 0.00092 0.00000 0.00004 0.00000 0.00000 147 3PX 0.00353 0.00000 0.00000 0.00000 0.00001 148 3PY 0.00007 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00671 0.00000 -0.00002 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00008 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00004 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 157 2S -0.00017 0.00000 0.00001 0.00000 0.00000 158 2PX -0.00012 0.00000 0.00005 0.00000 0.00000 159 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00126 0.00000 0.00007 0.00000 0.00000 161 3S -0.00144 0.00000 0.00004 0.00000 -0.00017 162 3PX -0.00105 0.00004 0.00100 0.00001 -0.00011 163 3PY -0.00020 0.00000 0.00008 0.00000 -0.00002 164 3PZ -0.00525 0.00002 0.00076 0.00001 -0.00033 165 4XX -0.00007 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 172 2S 0.00048 0.00000 -0.00006 0.00000 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00002 0.00000 0.00000 0.00000 0.00000 175 2PX -0.00001 0.00000 0.00001 0.00000 -0.00001 176 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 177 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00002 178 3S 0.00028 0.00000 0.00012 0.00001 -0.00003 179 3PX 0.00011 0.00000 0.00003 0.00002 -0.00065 180 3PY 0.00013 0.00000 0.00003 0.00000 -0.00002 181 3PZ 0.00001 0.00000 0.00015 0.00004 -0.00040 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00005 0.00000 0.00000 0.00000 0.00002 86 87 88 89 90 86 2PX 0.41187 87 2PY 0.00000 0.38125 88 2PZ 0.00000 0.00000 0.38896 89 3S 0.00000 0.00000 0.00000 0.30207 90 3PX 0.10595 0.00000 0.00000 0.00000 0.08585 91 3PY 0.00000 0.09887 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.10248 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00022 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00323 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00010 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.07932 0.01255 0.00673 0.03034 0.05114 100 2S 0.05033 0.00744 0.00403 -0.00478 0.04890 101 12 H 1S 0.04267 0.00967 0.04454 0.03402 0.02647 102 2S 0.02851 0.00581 0.02892 0.01333 0.02783 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00001 -0.00005 105 14 H 1S 0.00000 0.00000 0.00000 0.00008 0.00002 106 2S 0.00009 0.00001 0.00033 0.00142 0.00048 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00001 -0.00004 109 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00005 110 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.00003 -0.00006 112 3S -0.00006 0.00000 0.00000 -0.00008 -0.00026 113 3PX 0.00014 0.00002 0.00001 0.00016 0.00044 114 3PY 0.00003 0.00000 0.00000 0.00001 -0.00001 115 3PZ -0.00013 0.00001 0.00000 -0.00013 -0.00058 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00002 0.00001 124 17 H 1S 0.00000 0.00000 0.00000 -0.00008 -0.00006 125 2S 0.00018 -0.00001 0.00000 -0.00056 0.00109 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 -0.00009 -0.00007 128 2PX 0.00000 0.00000 0.00000 -0.00006 -0.00019 129 2PY 0.00000 0.00000 0.00000 0.00002 0.00004 130 2PZ 0.00000 0.00000 0.00000 -0.00006 -0.00031 131 3S -0.00010 0.00000 -0.00004 -0.00078 -0.00100 132 3PX -0.00014 -0.00001 -0.00005 -0.00049 -0.00116 133 3PY 0.00000 0.00000 -0.00001 0.00015 0.00019 134 3PZ -0.00010 -0.00001 0.00002 -0.00046 -0.00169 135 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 136 4YY 0.00000 0.00000 0.00000 0.00001 0.00002 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 140 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00002 -0.00001 144 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 145 2PZ 0.00000 0.00000 0.00000 0.00001 0.00002 146 3S 0.00000 0.00000 0.00000 0.00006 -0.00005 147 3PX 0.00000 0.00000 0.00001 0.00035 -0.00009 148 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00024 149 3PZ 0.00000 0.00000 0.00000 0.00015 0.00012 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00007 0.00001 158 2PX 0.00000 0.00000 0.00000 -0.00023 0.00009 159 2PY 0.00000 0.00000 0.00000 -0.00005 -0.00002 160 2PZ 0.00000 0.00000 0.00000 -0.00031 0.00010 161 3S 0.00000 -0.00002 -0.00038 -0.00190 0.00017 162 3PX 0.00007 -0.00012 -0.00016 -0.00154 0.00026 163 3PY -0.00009 0.00002 -0.00014 -0.00028 -0.00044 164 3PZ 0.00003 -0.00001 -0.00046 -0.00263 0.00062 165 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00014 -0.00002 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 174 2S -0.00001 0.00000 -0.00001 -0.00015 -0.00016 175 2PX -0.00001 0.00000 -0.00003 -0.00017 -0.00018 176 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 177 2PZ -0.00002 0.00000 -0.00004 -0.00002 0.00018 178 3S -0.00003 -0.00001 0.00044 0.00071 -0.00008 179 3PX -0.00038 0.00000 -0.00139 -0.00064 -0.00045 180 3PY -0.00001 -0.00002 -0.00005 -0.00007 -0.00004 181 3PZ -0.00034 0.00000 -0.00007 0.00100 -0.00007 182 4XX 0.00000 0.00000 0.00000 0.00004 0.00004 183 4YY 0.00000 0.00000 0.00000 -0.00002 -0.00001 184 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00003 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00002 189 2S 0.00001 0.00000 0.00004 -0.00002 -0.00010 91 92 93 94 95 91 3PY 0.08588 92 3PZ 0.00000 0.09073 93 4XX 0.00000 0.00000 0.00113 94 4YY 0.00000 0.00000 -0.00011 0.00121 95 4ZZ 0.00000 0.00000 -0.00006 -0.00011 0.00105 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00787 0.00549 0.00438 -0.00079 -0.00093 100 2S 0.00647 0.00407 0.00431 -0.00101 -0.00230 101 12 H 1S 0.00710 0.02916 0.00062 -0.00087 0.00098 102 2S 0.00656 0.02843 0.00050 -0.00155 0.00172 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 -0.00008 0.00000 0.00000 0.00000 105 14 H 1S 0.00001 0.00020 0.00000 0.00000 0.00000 106 2S 0.00015 0.00283 -0.00001 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 113 3PX 0.00013 0.00005 0.00000 0.00000 0.00000 114 3PY -0.00001 0.00002 0.00000 0.00000 0.00000 115 3PZ 0.00006 -0.00007 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00002 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00010 0.00006 0.00001 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00001 0.00001 0.00000 0.00000 0.00000 128 2PX -0.00004 0.00028 0.00000 0.00000 0.00000 129 2PY -0.00002 -0.00002 0.00000 0.00000 0.00000 130 2PZ -0.00004 0.00019 0.00000 0.00000 0.00000 131 3S -0.00007 -0.00014 0.00000 0.00000 0.00000 132 3PX -0.00026 0.00167 0.00001 0.00000 -0.00001 133 3PY -0.00015 -0.00013 0.00000 0.00000 0.00000 134 3PZ -0.00024 0.00090 0.00000 0.00000 -0.00001 135 4XX -0.00001 0.00002 0.00000 0.00000 0.00000 136 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 0.00012 0.00000 0.00000 0.00000 147 3PX -0.00017 0.00008 0.00000 0.00000 0.00000 148 3PY -0.00002 0.00010 0.00000 0.00000 0.00000 149 3PZ -0.00007 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 -0.00004 0.00000 0.00000 0.00000 158 2PX -0.00007 -0.00029 0.00000 0.00000 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00016 -0.00029 0.00000 0.00000 0.00000 161 3S -0.00011 -0.00170 0.00001 0.00000 0.00000 162 3PX -0.00060 -0.00095 0.00001 -0.00001 0.00000 163 3PY 0.00001 -0.00014 0.00000 0.00001 -0.00001 164 3PZ -0.00038 -0.00168 0.00002 -0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00008 0.00006 0.00000 0.00000 0.00000 173 22 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00035 0.00000 0.00000 0.00000 175 2PX 0.00001 -0.00008 0.00000 0.00000 0.00000 176 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00002 -0.00037 0.00000 0.00000 0.00001 178 3S 0.00000 0.00096 0.00000 -0.00002 0.00004 179 3PX 0.00004 -0.00201 -0.00002 -0.00004 0.00017 180 3PY -0.00002 -0.00009 0.00000 0.00000 0.00000 181 3PZ 0.00005 0.00026 -0.00006 -0.00006 0.00016 182 4XX 0.00000 -0.00011 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00015 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 187 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 189 2S 0.00003 0.00049 0.00000 0.00000 -0.00001 96 97 98 99 100 96 4XY 0.00096 97 4XZ 0.00000 0.00130 98 4YZ 0.00000 0.00000 0.00091 99 11 H 1S 0.00195 0.00104 0.00021 0.21593 100 2S 0.00042 0.00029 0.00003 0.11187 0.16629 101 12 H 1S 0.00087 0.00338 0.00098 -0.00052 -0.00841 102 2S 0.00021 0.00078 0.00021 -0.00818 -0.02546 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00002 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00001 0.00000 0.00000 -0.00019 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 108 2S 0.00000 0.00000 0.00000 0.00000 -0.00016 109 2PX 0.00000 0.00000 0.00000 0.00000 -0.00018 110 2PY 0.00000 0.00000 0.00000 0.00000 -0.00006 111 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 112 3S 0.00000 0.00000 0.00000 -0.00011 -0.00101 113 3PX 0.00000 0.00000 0.00000 0.00017 0.00046 114 3PY 0.00000 0.00000 0.00000 0.00009 0.00062 115 3PZ 0.00000 0.00000 0.00000 -0.00022 0.00006 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00004 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 118 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00004 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00000 0.00000 0.00000 0.00001 0.00025 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00038 125 2S 0.00000 0.00000 0.00000 0.00030 -0.00172 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 127 2S 0.00000 0.00000 0.00000 0.00000 0.00014 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00058 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00128 131 3S 0.00000 0.00000 0.00000 -0.00014 0.00092 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00353 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00007 134 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00671 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 -0.00008 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00005 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00001 143 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 145 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 146 3S 0.00000 0.00000 0.00000 0.00000 0.00016 147 3PX 0.00000 0.00000 0.00000 0.00000 -0.00013 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00017 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00002 158 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 160 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 161 3S 0.00000 0.00001 0.00001 0.00000 0.00028 162 3PX 0.00000 0.00000 0.00000 0.00002 0.00011 163 3PY 0.00000 0.00000 0.00000 -0.00004 0.00013 164 3PZ 0.00000 0.00001 0.00001 0.00001 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 174 2S 0.00000 0.00000 0.00000 0.00000 -0.00017 175 2PX 0.00000 0.00001 0.00000 0.00000 -0.00012 176 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 177 2PZ 0.00000 0.00001 0.00000 -0.00001 -0.00126 178 3S 0.00000 0.00001 0.00000 -0.00007 -0.00144 179 3PX 0.00000 0.00009 0.00000 -0.00022 -0.00106 180 3PY 0.00000 0.00000 -0.00001 -0.00006 -0.00020 181 3PZ 0.00000 0.00014 0.00000 -0.00067 -0.00526 182 4XX 0.00000 0.00000 0.00000 0.00000 -0.00007 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00011 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 189 2S 0.00000 0.00000 0.00000 0.00001 0.00048 101 102 103 104 105 101 12 H 1S 0.21529 102 2S 0.11394 0.15894 103 13 H 1S 0.00000 0.00000 0.21693 104 2S 0.00000 0.00000 0.11782 0.17163 105 14 H 1S 0.00000 0.00000 -0.00001 -0.00093 0.21693 106 2S 0.00000 -0.00005 -0.00093 -0.00553 0.11783 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00002 0.00000 0.00000 0.00000 113 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00008 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00004 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00001 0.00000 0.00009 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 161 3S 0.00000 0.00012 0.00001 0.00027 0.00000 162 3PX 0.00000 0.00003 0.00001 0.00048 0.00000 163 3PY 0.00000 0.00003 0.00000 0.00001 0.00000 164 3PZ 0.00000 0.00015 -0.00002 -0.00021 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00003 0.00027 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00005 0.00000 -0.00001 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00007 0.00000 0.00000 0.00000 178 3S 0.00000 0.00004 0.00000 -0.00007 0.00001 179 3PX 0.00004 0.00100 0.00000 -0.00003 0.00001 180 3PY 0.00000 0.00008 0.00000 -0.00001 0.00000 181 3PZ 0.00002 0.00076 0.00000 0.00004 -0.00002 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00006 0.00000 0.00002 0.00003 106 107 108 109 110 106 2S 0.17164 107 15 C 1S 0.00000 2.04980 108 2S 0.00000 -0.01427 0.34292 109 2PX 0.00000 0.00000 0.00000 0.42798 110 2PY 0.00000 0.00000 0.00000 0.00000 0.29266 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.02762 0.21130 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.08852 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.04043 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00141 0.00019 0.00000 0.00000 117 4YY 0.00000 -0.00104 -0.00728 0.00000 0.00000 118 4ZZ 0.00000 -0.00140 -0.00030 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 -0.00189 0.03334 0.09738 0.00000 123 2S 0.00000 -0.00112 0.01681 0.05687 0.00000 124 17 H 1S 0.00000 -0.00189 0.03298 0.00486 0.00000 125 2S 0.00000 -0.00105 0.01599 0.00407 0.00000 126 18 O 1S 0.00000 0.00000 -0.00001 -0.00012 -0.00042 127 2S 0.00000 -0.00001 0.00022 0.00238 0.00831 128 2PX 0.00000 -0.00005 0.00252 -0.00015 0.00934 129 2PY 0.00000 -0.00022 0.01255 0.01063 0.02339 130 2PZ 0.00000 -0.00005 0.00249 0.00214 0.01089 131 3S 0.00000 0.00084 -0.01440 0.00278 0.00788 132 3PX -0.00001 -0.00032 0.00325 -0.00392 0.00864 133 3PY 0.00000 -0.00300 0.02931 0.01404 0.01968 134 3PZ 0.00000 -0.00029 0.00287 0.00123 0.01197 135 4XX 0.00000 0.00000 -0.00010 -0.00008 -0.00038 136 4YY 0.00000 -0.00016 0.00279 0.00180 0.00190 137 4ZZ 0.00000 0.00000 -0.00007 0.00002 -0.00017 138 4XY 0.00000 -0.00006 0.00072 0.00006 0.00037 139 4XZ 0.00000 -0.00001 0.00011 0.00003 0.00010 140 4YZ 0.00000 -0.00007 0.00087 0.00054 0.00075 141 19 O 1S 0.00000 0.00000 -0.00001 -0.00012 -0.00042 142 2S 0.00000 -0.00001 0.00022 0.00238 0.00832 143 2PX 0.00000 -0.00005 0.00252 -0.00015 0.00935 144 2PY 0.00000 -0.00022 0.01257 0.01064 0.02344 145 2PZ 0.00000 -0.00005 0.00248 0.00213 0.01088 146 3S 0.00000 0.00084 -0.01440 0.00278 0.00788 147 3PX 0.00000 -0.00032 0.00325 -0.00392 0.00864 148 3PY 0.00000 -0.00300 0.02933 0.01404 0.01973 149 3PZ 0.00000 -0.00029 0.00286 0.00122 0.01195 150 4XX 0.00000 0.00000 -0.00010 -0.00008 -0.00038 151 4YY 0.00000 -0.00016 0.00280 0.00181 0.00191 152 4ZZ 0.00000 0.00000 -0.00007 0.00001 -0.00017 153 4XY 0.00000 -0.00006 0.00072 0.00006 0.00037 154 4XZ 0.00000 -0.00001 0.00011 0.00003 0.00010 155 4YZ 0.00000 -0.00007 0.00087 0.00054 0.00074 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00016 -0.00038 -0.00003 158 2PX -0.00001 0.00000 -0.00030 -0.00036 -0.00032 159 2PY 0.00000 0.00000 -0.00018 -0.00014 0.00000 160 2PZ 0.00000 0.00000 -0.00012 -0.00041 -0.00029 161 3S -0.00007 0.00006 -0.00089 -0.00264 0.00040 162 3PX -0.00003 0.00014 -0.00168 -0.00116 -0.00157 163 3PY -0.00001 0.00007 -0.00102 -0.00012 -0.00078 164 3PZ 0.00004 0.00002 0.00026 -0.00122 -0.00112 165 4XX 0.00000 0.00000 0.00001 0.00005 0.00000 166 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 167 4ZZ 0.00000 0.00000 0.00002 0.00005 0.00003 168 4XY 0.00000 0.00000 0.00002 0.00004 0.00000 169 4XZ 0.00000 0.00000 0.00001 0.00006 0.00000 170 4YZ 0.00000 0.00000 0.00002 0.00004 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00000 0.00020 0.00020 0.00017 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 -0.00016 -0.00038 -0.00003 175 2PX 0.00009 0.00000 -0.00030 -0.00036 -0.00032 176 2PY 0.00001 0.00000 -0.00018 -0.00014 0.00000 177 2PZ -0.00001 0.00000 -0.00012 -0.00041 -0.00029 178 3S 0.00027 0.00006 -0.00090 -0.00264 0.00040 179 3PX 0.00048 0.00014 -0.00168 -0.00116 -0.00157 180 3PY 0.00001 0.00007 -0.00102 -0.00012 -0.00078 181 3PZ -0.00021 0.00002 0.00026 -0.00122 -0.00112 182 4XX 0.00000 0.00000 0.00001 0.00005 0.00000 183 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 184 4ZZ 0.00000 0.00000 0.00002 0.00006 0.00003 185 4XY 0.00000 0.00000 0.00002 0.00004 0.00000 186 4XZ 0.00000 0.00000 0.00001 0.00006 0.00000 187 4YZ 0.00000 0.00000 0.00002 0.00004 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00027 0.00000 0.00020 0.00020 0.00017 111 112 113 114 115 111 2PZ 0.42493 112 3S 0.00000 0.23350 113 3PX 0.00000 0.00000 0.06205 114 3PY 0.00000 0.00000 0.00000 0.02607 115 3PZ 0.08274 0.00000 0.00000 0.00000 0.06494 116 4XX 0.00000 0.00151 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00812 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00201 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00388 0.03986 0.04871 0.00000 0.00027 123 2S 0.00316 0.02108 0.04009 0.00000 -0.00020 124 17 H 1S 0.09575 0.04348 0.00167 0.00000 0.04188 125 2S 0.05687 0.03016 0.00183 0.00000 0.02579 126 18 O 1S -0.00012 0.00106 0.00013 -0.00015 0.00011 127 2S 0.00236 -0.01601 -0.00145 0.00067 -0.00118 128 2PX 0.00233 0.00166 0.00018 0.00390 0.00263 129 2PY 0.01133 0.00999 0.00431 0.00085 0.00439 130 2PZ -0.00004 0.00124 0.00177 0.00528 0.00254 131 3S 0.00307 -0.06226 -0.00434 -0.00312 -0.00503 132 3PX 0.00160 0.00174 0.00062 0.00456 0.00431 133 3PY 0.01544 0.02199 0.00669 -0.00009 0.00681 134 3PZ -0.00395 -0.00041 0.00233 0.00760 0.00836 135 4XX -0.00003 0.00031 -0.00032 -0.00014 -0.00005 136 4YY 0.00188 0.00289 0.00087 0.00032 0.00093 137 4ZZ -0.00009 0.00029 0.00001 0.00018 -0.00026 138 4XY 0.00043 0.00025 0.00017 0.00004 0.00013 139 4XZ 0.00001 0.00002 0.00007 -0.00001 0.00005 140 4YZ 0.00002 0.00030 0.00012 0.00005 0.00021 141 19 O 1S -0.00012 0.00106 0.00013 -0.00015 0.00011 142 2S 0.00235 -0.01601 -0.00145 0.00067 -0.00118 143 2PX 0.00233 0.00166 0.00018 0.00391 0.00262 144 2PY 0.01132 0.01000 0.00431 0.00086 0.00438 145 2PZ -0.00004 0.00124 0.00176 0.00527 0.00255 146 3S 0.00307 -0.06226 -0.00434 -0.00312 -0.00503 147 3PX 0.00159 0.00174 0.00062 0.00457 0.00430 148 3PY 0.01542 0.02201 0.00669 -0.00009 0.00680 149 3PZ -0.00395 -0.00042 0.00232 0.00759 0.00839 150 4XX -0.00003 0.00031 -0.00032 -0.00014 -0.00005 151 4YY 0.00188 0.00289 0.00087 0.00032 0.00092 152 4ZZ -0.00009 0.00029 0.00001 0.00018 -0.00026 153 4XY 0.00043 0.00025 0.00017 0.00004 0.00013 154 4XZ 0.00001 0.00002 0.00007 -0.00001 0.00005 155 4YZ 0.00002 0.00030 0.00012 0.00005 0.00021 156 20 C 1S 0.00000 0.00009 0.00018 0.00001 0.00012 157 2S -0.00024 -0.00098 -0.00204 -0.00026 -0.00154 158 2PX -0.00061 -0.00291 -0.00095 -0.00174 -0.00360 159 2PY -0.00016 -0.00150 -0.00094 -0.00001 -0.00101 160 2PZ -0.00003 -0.00044 -0.00124 -0.00153 0.00036 161 3S -0.00187 0.00149 -0.00468 0.00071 -0.00045 162 3PX -0.00288 -0.00489 -0.00074 -0.00141 -0.00619 163 3PY -0.00017 -0.00286 -0.00046 -0.00035 -0.00134 164 3PZ 0.00021 0.00277 -0.00116 -0.00109 0.00048 165 4XX 0.00004 -0.00004 -0.00001 -0.00017 0.00044 166 4YY -0.00002 -0.00010 -0.00015 0.00003 -0.00013 167 4ZZ 0.00003 0.00015 0.00042 0.00009 -0.00008 168 4XY 0.00004 0.00005 0.00005 -0.00007 0.00002 169 4XZ 0.00005 -0.00005 0.00006 -0.00006 -0.00001 170 4YZ 0.00002 0.00008 0.00006 -0.00006 0.00004 171 21 H 1S 0.00000 0.00014 0.00015 0.00019 0.00008 172 2S 0.00029 0.00131 0.00123 0.00115 0.00056 173 22 C 1S 0.00000 0.00009 0.00018 0.00001 0.00012 174 2S -0.00024 -0.00098 -0.00204 -0.00026 -0.00154 175 2PX -0.00061 -0.00291 -0.00095 -0.00173 -0.00360 176 2PY -0.00016 -0.00149 -0.00093 -0.00001 -0.00101 177 2PZ -0.00003 -0.00044 -0.00124 -0.00153 0.00036 178 3S -0.00187 0.00149 -0.00468 0.00071 -0.00045 179 3PX -0.00288 -0.00489 -0.00073 -0.00141 -0.00620 180 3PY -0.00016 -0.00286 -0.00046 -0.00036 -0.00134 181 3PZ 0.00021 0.00277 -0.00117 -0.00109 0.00048 182 4XX 0.00004 -0.00004 -0.00001 -0.00017 0.00044 183 4YY -0.00002 -0.00010 -0.00015 0.00003 -0.00013 184 4ZZ 0.00003 0.00015 0.00042 0.00009 -0.00008 185 4XY 0.00004 0.00005 0.00005 -0.00007 0.00002 186 4XZ 0.00005 -0.00005 0.00006 -0.00006 -0.00001 187 4YZ 0.00002 0.00008 0.00006 -0.00006 0.00004 188 23 H 1S 0.00000 0.00014 0.00015 0.00018 0.00008 189 2S 0.00029 0.00131 0.00123 0.00115 0.00056 116 117 118 119 120 116 4XX 0.00335 117 4YY -0.00041 0.00343 118 4ZZ -0.00055 -0.00046 0.00350 119 4XY 0.00000 0.00000 0.00000 0.00248 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00106 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00896 -0.00137 -0.00146 0.00000 0.00049 123 2S 0.00902 -0.00240 -0.00536 0.00000 0.00008 124 17 H 1S -0.00142 -0.00145 0.00894 0.00000 0.00060 125 2S -0.00569 -0.00314 0.01031 0.00000 0.00010 126 18 O 1S 0.00001 -0.00008 0.00001 -0.00004 -0.00001 127 2S -0.00028 0.00198 -0.00022 0.00093 0.00019 128 2PX 0.00005 0.00137 0.00030 -0.00007 -0.00001 129 2PY 0.00007 -0.00048 0.00008 0.00225 0.00100 130 2PZ 0.00032 0.00163 0.00002 0.00135 -0.00001 131 3S -0.00146 0.00617 -0.00165 0.00069 0.00008 132 3PX -0.00114 0.00172 0.00131 0.00056 0.00004 133 3PY 0.00041 -0.00079 0.00022 0.00092 0.00064 134 3PZ 0.00138 0.00233 -0.00138 0.00087 0.00003 135 4XX 0.00003 -0.00010 -0.00003 0.00000 0.00000 136 4YY -0.00001 -0.00006 0.00002 0.00014 0.00015 137 4ZZ -0.00004 -0.00008 0.00003 -0.00005 0.00000 138 4XY 0.00000 0.00009 0.00000 0.00000 0.00000 139 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00010 0.00000 0.00010 0.00000 141 19 O 1S 0.00001 -0.00008 0.00001 -0.00004 -0.00001 142 2S -0.00028 0.00199 -0.00022 0.00093 0.00019 143 2PX 0.00005 0.00137 0.00030 -0.00007 -0.00001 144 2PY 0.00007 -0.00047 0.00008 0.00225 0.00099 145 2PZ 0.00031 0.00163 0.00003 0.00135 -0.00001 146 3S -0.00146 0.00617 -0.00165 0.00069 0.00007 147 3PX -0.00113 0.00172 0.00131 0.00056 0.00004 148 3PY 0.00042 -0.00079 0.00021 0.00092 0.00063 149 3PZ 0.00137 0.00233 -0.00138 0.00087 0.00003 150 4XX 0.00003 -0.00010 -0.00003 0.00000 0.00000 151 4YY -0.00001 -0.00005 0.00002 0.00014 0.00015 152 4ZZ -0.00004 -0.00008 0.00003 -0.00005 0.00000 153 4XY 0.00000 0.00009 0.00000 0.00000 0.00000 154 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00010 0.00000 0.00010 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00004 -0.00002 0.00001 0.00002 0.00001 158 2PX 0.00011 -0.00006 0.00007 0.00000 0.00009 159 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 160 2PZ 0.00010 -0.00004 0.00003 0.00004 0.00004 161 3S 0.00003 -0.00023 0.00025 0.00002 -0.00010 162 3PX 0.00036 -0.00041 0.00021 -0.00009 0.00005 163 3PY 0.00003 0.00006 -0.00012 -0.00004 0.00002 164 3PZ 0.00020 -0.00032 0.00017 -0.00003 0.00001 165 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00001 0.00000 -0.00001 0.00001 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00001 0.00000 0.00000 0.00001 0.00001 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00001 -0.00003 0.00000 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00004 -0.00002 0.00001 0.00002 0.00001 175 2PX 0.00011 -0.00006 0.00007 0.00000 0.00009 176 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 177 2PZ 0.00010 -0.00004 0.00003 0.00004 0.00004 178 3S 0.00003 -0.00023 0.00025 0.00002 -0.00010 179 3PX 0.00036 -0.00041 0.00021 -0.00009 0.00005 180 3PY 0.00003 0.00006 -0.00012 -0.00004 0.00002 181 3PZ 0.00020 -0.00032 0.00017 -0.00003 0.00001 182 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00001 0.00000 -0.00001 0.00001 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00001 0.00000 0.00000 0.00001 0.00001 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00001 -0.00003 0.00000 0.00000 121 122 123 124 125 121 4YZ 0.00274 122 16 H 1S 0.00000 0.22350 123 2S 0.00000 0.11454 0.16575 124 17 H 1S 0.00000 -0.00073 -0.01186 0.22400 125 2S 0.00000 -0.01284 -0.04733 0.12136 0.19868 126 18 O 1S -0.00005 0.00000 0.00006 0.00000 0.00005 127 2S 0.00114 -0.00005 -0.00107 -0.00004 -0.00073 128 2PX 0.00132 -0.00023 -0.00553 0.00002 0.00089 129 2PY 0.00250 -0.00003 -0.00102 -0.00003 -0.00090 130 2PZ -0.00012 0.00003 0.00091 -0.00026 -0.00755 131 3S 0.00088 -0.00164 -0.00219 -0.00186 -0.00585 132 3PX 0.00085 -0.00522 -0.02178 0.00063 0.00420 133 3PY 0.00103 -0.00040 -0.00267 -0.00064 -0.00311 134 3PZ 0.00059 0.00076 0.00433 -0.00614 -0.03001 135 4XX -0.00006 0.00010 0.00072 -0.00001 -0.00022 136 4YY 0.00018 0.00000 -0.00028 0.00000 -0.00014 137 4ZZ 0.00000 -0.00001 -0.00024 0.00009 0.00078 138 4XY 0.00007 0.00003 -0.00009 0.00000 0.00002 139 4XZ 0.00000 0.00001 0.00002 0.00001 0.00003 140 4YZ 0.00000 0.00000 0.00001 0.00003 -0.00016 141 19 O 1S -0.00005 0.00000 0.00006 0.00000 0.00005 142 2S 0.00114 -0.00005 -0.00107 -0.00004 -0.00073 143 2PX 0.00132 -0.00023 -0.00553 0.00002 0.00089 144 2PY 0.00250 -0.00003 -0.00102 -0.00003 -0.00091 145 2PZ -0.00012 0.00003 0.00091 -0.00026 -0.00755 146 3S 0.00087 -0.00164 -0.00219 -0.00186 -0.00584 147 3PX 0.00085 -0.00522 -0.02178 0.00063 0.00420 148 3PY 0.00103 -0.00040 -0.00266 -0.00064 -0.00313 149 3PZ 0.00060 0.00076 0.00433 -0.00614 -0.03000 150 4XX -0.00006 0.00010 0.00072 -0.00001 -0.00022 151 4YY 0.00018 0.00000 -0.00028 0.00000 -0.00014 152 4ZZ 0.00000 -0.00001 -0.00023 0.00009 0.00078 153 4XY 0.00007 0.00003 -0.00009 0.00000 0.00002 154 4XZ 0.00000 0.00001 0.00002 0.00001 0.00003 155 4YZ 0.00000 0.00000 0.00001 0.00003 -0.00016 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00017 0.00000 0.00009 158 2PX 0.00004 0.00000 0.00068 0.00000 -0.00002 159 2PY 0.00000 0.00000 0.00002 0.00000 -0.00001 160 2PZ -0.00001 0.00000 0.00003 0.00000 0.00051 161 3S 0.00000 0.00006 -0.00032 0.00021 0.00239 162 3PX 0.00002 0.00030 0.00313 0.00010 -0.00041 163 3PY -0.00005 0.00000 0.00032 -0.00008 -0.00054 164 3PZ -0.00004 0.00004 -0.00042 0.00018 0.00258 165 4XX 0.00001 0.00000 -0.00009 0.00000 0.00009 166 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00003 0.00000 -0.00016 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 169 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00003 170 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00001 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 172 2S 0.00000 0.00000 0.00008 -0.00001 -0.00038 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00017 0.00000 0.00009 175 2PX 0.00004 0.00000 0.00068 0.00000 -0.00002 176 2PY 0.00000 0.00000 0.00002 0.00000 -0.00002 177 2PZ -0.00001 0.00000 0.00003 0.00000 0.00051 178 3S 0.00000 0.00006 -0.00031 0.00021 0.00239 179 3PX 0.00002 0.00029 0.00313 0.00010 -0.00041 180 3PY -0.00005 0.00000 0.00032 -0.00008 -0.00054 181 3PZ -0.00004 0.00004 -0.00042 0.00018 0.00259 182 4XX 0.00001 0.00000 -0.00009 0.00000 0.00009 183 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00003 0.00000 -0.00016 185 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 186 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00003 187 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 189 2S 0.00000 0.00000 0.00008 -0.00001 -0.00038 126 127 128 129 130 126 18 O 1S 2.07557 127 2S -0.04159 0.50359 128 2PX 0.00000 0.00000 0.64788 129 2PY 0.00000 0.00000 0.00000 0.66562 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.71651 131 3S -0.04102 0.45246 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.20360 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.21182 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.23211 135 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 136 4YY -0.00042 -0.00456 0.00000 0.00000 0.00000 137 4ZZ -0.00047 -0.00299 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 -0.00001 0.00000 -0.00009 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00002 0.00039 0.00000 -0.00113 0.00000 147 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 148 3PY 0.00002 -0.00063 0.00000 -0.00629 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00003 -0.00005 -0.00016 0.00000 158 2PX 0.00000 -0.00003 0.00010 -0.00010 -0.00008 159 2PY 0.00000 -0.00007 -0.00012 -0.00034 -0.00014 160 2PZ 0.00000 -0.00003 -0.00007 -0.00004 0.00002 161 3S -0.00011 0.00175 -0.00098 -0.00391 0.00032 162 3PX 0.00000 -0.00001 0.00024 0.00057 -0.00091 163 3PY -0.00014 0.00149 0.00014 -0.00411 -0.00146 164 3PZ 0.00000 0.00019 -0.00032 0.00089 -0.00037 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00001 0.00001 0.00001 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00003 0.00010 0.00014 -0.00001 173 22 C 1S 0.00000 -0.00002 -0.00024 -0.00005 -0.00011 174 2S -0.00006 0.00105 0.01219 0.00219 0.00477 175 2PX -0.00048 0.00849 0.01589 0.00603 0.01887 176 2PY -0.00006 0.00171 0.00662 -0.00067 0.00318 177 2PZ -0.00028 0.00516 0.01963 0.00301 0.00253 178 3S 0.00128 -0.01942 0.00361 0.00274 0.00548 179 3PX 0.00012 -0.00293 0.00058 -0.00034 0.00691 180 3PY -0.00024 0.00273 0.00088 0.00415 0.00111 181 3PZ 0.00040 -0.00508 0.00353 0.00004 -0.00136 182 4XX -0.00006 0.00138 -0.00096 0.00096 0.00397 183 4YY 0.00001 -0.00019 -0.00048 0.00017 -0.00031 184 4ZZ 0.00000 0.00007 0.00157 0.00023 -0.00055 185 4XY -0.00005 0.00089 0.00038 0.00025 0.00125 186 4XZ -0.00008 0.00157 0.00289 0.00116 0.00026 187 4YZ -0.00003 0.00056 0.00116 0.00016 -0.00003 188 23 H 1S 0.00000 -0.00006 -0.00004 -0.00001 -0.00014 189 2S 0.00016 -0.00225 -0.00058 -0.00012 -0.00325 131 132 133 134 135 131 3S 0.75619 132 3PX 0.00000 0.26575 133 3PY 0.00000 0.00000 0.26982 134 3PZ 0.00000 0.00000 0.00000 0.30849 135 4XX -0.00294 0.00000 0.00000 0.00000 0.00104 136 4YY -0.01283 0.00000 0.00000 0.00000 -0.00011 137 4ZZ -0.00452 0.00000 0.00000 0.00000 0.00001 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00002 0.00000 0.00002 0.00000 0.00000 142 2S 0.00039 0.00000 -0.00063 0.00000 0.00000 143 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 144 2PY -0.00113 0.00000 -0.00629 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00014 0.00000 146 3S 0.00661 0.00000 -0.00516 0.00000 -0.00002 147 3PX 0.00000 0.00052 0.00000 0.00000 0.00000 148 3PY -0.00515 0.00000 -0.02517 0.00000 -0.00006 149 3PZ 0.00000 0.00000 0.00000 0.00162 0.00000 150 4XX -0.00002 0.00000 -0.00006 0.00000 0.00000 151 4YY -0.00029 0.00000 0.00002 0.00000 0.00000 152 4ZZ 0.00002 0.00000 -0.00005 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S -0.00001 0.00004 0.00011 -0.00001 0.00000 157 2S -0.00015 -0.00104 -0.00329 0.00015 0.00000 158 2PX -0.00043 0.00070 -0.00123 -0.00130 -0.00001 159 2PY 0.00138 -0.00111 -0.00346 -0.00195 -0.00005 160 2PZ -0.00129 -0.00130 -0.00068 -0.00025 0.00002 161 3S 0.01002 -0.00459 -0.01561 0.00201 0.00008 162 3PX 0.00118 -0.00122 0.00190 -0.00340 -0.00011 163 3PY 0.01201 0.00131 -0.00972 -0.00487 -0.00029 164 3PZ -0.00278 -0.00172 0.00219 -0.00289 0.00020 165 4XX -0.00009 -0.00002 -0.00010 0.00004 0.00000 166 4YY 0.00013 0.00012 0.00036 0.00004 0.00000 167 4ZZ 0.00004 0.00008 0.00002 -0.00004 0.00000 168 4XY 0.00003 0.00007 0.00013 0.00004 0.00000 169 4XZ -0.00003 0.00000 -0.00004 0.00000 0.00000 170 4YZ 0.00000 0.00007 0.00009 -0.00001 0.00000 171 21 H 1S 0.00001 0.00002 0.00003 0.00000 0.00000 172 2S 0.00029 0.00085 0.00122 -0.00018 0.00000 173 22 C 1S 0.00061 -0.00226 -0.00071 -0.00096 -0.00009 174 2S -0.00734 0.02342 0.00626 0.00742 0.00127 175 2PX 0.01468 0.01028 0.00943 0.01888 -0.00098 176 2PY -0.00371 0.00756 -0.00376 0.00400 0.00104 177 2PZ 0.00746 0.02075 0.00482 -0.00207 0.00161 178 3S -0.06778 0.00144 0.00727 0.01220 0.00209 179 3PX -0.00106 -0.00163 -0.00035 0.00729 -0.00128 180 3PY 0.00117 0.00035 0.01063 0.00219 0.00059 181 3PZ -0.01271 0.00187 0.00018 -0.00725 0.00141 182 4XX 0.00243 -0.00195 0.00147 0.00627 -0.00007 183 4YY -0.00007 -0.00143 -0.00054 -0.00099 -0.00001 184 4ZZ -0.00012 0.00390 0.00045 -0.00197 0.00008 185 4XY 0.00096 0.00001 0.00071 0.00073 0.00004 186 4XZ 0.00100 0.00088 0.00077 -0.00001 0.00005 187 4YZ 0.00085 0.00071 0.00045 0.00002 -0.00001 188 23 H 1S -0.00308 -0.00017 -0.00010 -0.00288 0.00003 189 2S -0.01369 0.00034 -0.00030 -0.01157 0.00011 136 137 138 139 140 136 4YY 0.00294 137 4ZZ -0.00008 0.00079 138 4XY 0.00000 0.00000 0.00161 139 4XZ 0.00000 0.00000 0.00000 0.00045 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00029 0.00002 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00002 -0.00005 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00003 0.00000 0.00002 0.00000 0.00002 158 2PX -0.00001 0.00001 0.00002 0.00000 0.00002 159 2PY -0.00005 -0.00002 0.00012 0.00001 0.00007 160 2PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 161 3S -0.00056 -0.00011 -0.00004 0.00000 0.00002 162 3PX -0.00001 0.00004 0.00001 0.00000 0.00002 163 3PY -0.00055 -0.00014 0.00009 0.00000 0.00002 164 3PZ 0.00016 -0.00003 -0.00001 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 -0.00001 0.00000 0.00000 -0.00001 173 22 C 1S -0.00001 -0.00001 -0.00008 -0.00015 -0.00004 174 2S 0.00013 0.00009 0.00088 0.00130 0.00036 175 2PX 0.00062 0.00030 0.00084 0.00070 0.00123 176 2PY 0.00000 0.00043 0.00020 0.00034 0.00018 177 2PZ 0.00028 -0.00046 0.00115 -0.00008 0.00005 178 3S 0.00064 0.00073 0.00019 0.00037 0.00012 179 3PX 0.00000 0.00114 0.00001 0.00001 0.00021 180 3PY -0.00021 0.00015 0.00021 0.00003 0.00012 181 3PZ 0.00012 -0.00059 0.00007 0.00008 0.00001 182 4XX 0.00010 -0.00001 -0.00005 0.00003 0.00016 183 4YY -0.00004 0.00001 0.00001 -0.00003 0.00000 184 4ZZ 0.00002 -0.00001 0.00004 -0.00001 -0.00003 185 4XY 0.00002 0.00000 0.00000 0.00003 -0.00002 186 4XZ 0.00009 -0.00002 0.00013 0.00005 0.00001 187 4YZ 0.00001 -0.00001 -0.00003 0.00000 0.00000 188 23 H 1S 0.00000 0.00008 0.00001 0.00006 0.00001 189 2S 0.00015 0.00047 0.00002 0.00007 0.00004 141 142 143 144 145 141 19 O 1S 2.07557 142 2S -0.04159 0.50359 143 2PX 0.00000 0.00000 0.64786 144 2PY 0.00000 0.00000 0.00000 0.66553 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.71661 146 3S -0.04102 0.45247 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.20359 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21179 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.23217 150 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00456 0.00000 0.00000 0.00000 152 4ZZ -0.00047 -0.00300 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 -0.00002 -0.00024 -0.00005 -0.00011 157 2S -0.00006 0.00104 0.01219 0.00218 0.00478 158 2PX -0.00048 0.00849 0.01590 0.00601 0.01887 159 2PY -0.00006 0.00170 0.00660 -0.00067 0.00318 160 2PZ -0.00028 0.00516 0.01963 0.00300 0.00254 161 3S 0.00128 -0.01942 0.00361 0.00273 0.00548 162 3PX 0.00012 -0.00292 0.00059 -0.00034 0.00691 163 3PY -0.00024 0.00272 0.00087 0.00415 0.00110 164 3PZ 0.00040 -0.00507 0.00354 0.00004 -0.00136 165 4XX -0.00006 0.00138 -0.00096 0.00096 0.00397 166 4YY 0.00001 -0.00019 -0.00048 0.00017 -0.00031 167 4ZZ 0.00000 0.00007 0.00157 0.00023 -0.00055 168 4XY -0.00005 0.00089 0.00038 0.00025 0.00125 169 4XZ -0.00008 0.00157 0.00289 0.00115 0.00026 170 4YZ -0.00003 0.00055 0.00116 0.00016 -0.00003 171 21 H 1S 0.00000 -0.00006 -0.00004 -0.00001 -0.00014 172 2S 0.00016 -0.00225 -0.00058 -0.00012 -0.00326 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00003 -0.00005 -0.00016 0.00000 175 2PX 0.00000 -0.00003 0.00010 -0.00010 -0.00008 176 2PY 0.00000 -0.00007 -0.00012 -0.00033 -0.00014 177 2PZ 0.00000 -0.00003 -0.00007 -0.00004 0.00002 178 3S -0.00011 0.00175 -0.00098 -0.00391 0.00032 179 3PX 0.00000 -0.00001 0.00024 0.00058 -0.00091 180 3PY -0.00014 0.00149 0.00014 -0.00410 -0.00147 181 3PZ 0.00000 0.00019 -0.00032 0.00089 -0.00037 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00001 0.00001 0.00001 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00003 0.00010 0.00014 -0.00001 146 147 148 149 150 146 3S 0.75619 147 3PX 0.00000 0.26574 148 3PY 0.00000 0.00000 0.26977 149 3PZ 0.00000 0.00000 0.00000 0.30860 150 4XX -0.00294 0.00000 0.00000 0.00000 0.00104 151 4YY -0.01283 0.00000 0.00000 0.00000 -0.00011 152 4ZZ -0.00452 0.00000 0.00000 0.00000 0.00001 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00061 -0.00226 -0.00071 -0.00096 -0.00009 157 2S -0.00735 0.02342 0.00625 0.00742 0.00127 158 2PX 0.01469 0.01030 0.00941 0.01889 -0.00098 159 2PY -0.00371 0.00755 -0.00375 0.00399 0.00103 160 2PZ 0.00746 0.02076 0.00481 -0.00207 0.00161 161 3S -0.06779 0.00144 0.00725 0.01221 0.00209 162 3PX -0.00104 -0.00163 -0.00035 0.00729 -0.00128 163 3PY 0.00117 0.00035 0.01064 0.00218 0.00059 164 3PZ -0.01270 0.00188 0.00017 -0.00724 0.00141 165 4XX 0.00244 -0.00195 0.00146 0.00627 -0.00007 166 4YY -0.00007 -0.00143 -0.00054 -0.00099 -0.00001 167 4ZZ -0.00012 0.00391 0.00045 -0.00197 0.00008 168 4XY 0.00096 0.00001 0.00071 0.00073 0.00004 169 4XZ 0.00101 0.00088 0.00076 -0.00001 0.00005 170 4YZ 0.00085 0.00070 0.00045 0.00002 -0.00001 171 21 H 1S -0.00308 -0.00017 -0.00010 -0.00288 0.00003 172 2S -0.01369 0.00034 -0.00030 -0.01159 0.00011 173 22 C 1S -0.00001 0.00004 0.00011 -0.00001 0.00000 174 2S -0.00015 -0.00104 -0.00329 0.00014 0.00000 175 2PX -0.00043 0.00070 -0.00122 -0.00130 -0.00001 176 2PY 0.00138 -0.00111 -0.00346 -0.00196 -0.00005 177 2PZ -0.00129 -0.00130 -0.00069 -0.00024 0.00002 178 3S 0.01002 -0.00459 -0.01561 0.00201 0.00008 179 3PX 0.00118 -0.00122 0.00191 -0.00340 -0.00011 180 3PY 0.01200 0.00131 -0.00971 -0.00488 -0.00029 181 3PZ -0.00278 -0.00172 0.00219 -0.00288 0.00020 182 4XX -0.00009 -0.00002 -0.00010 0.00004 0.00000 183 4YY 0.00013 0.00012 0.00036 0.00004 0.00000 184 4ZZ 0.00004 0.00008 0.00002 -0.00004 0.00000 185 4XY 0.00003 0.00007 0.00013 0.00004 0.00000 186 4XZ -0.00003 0.00000 -0.00004 0.00000 0.00000 187 4YZ 0.00000 0.00007 0.00009 -0.00001 0.00000 188 23 H 1S 0.00001 0.00002 0.00003 0.00000 0.00000 189 2S 0.00029 0.00085 0.00122 -0.00018 0.00000 151 152 153 154 155 151 4YY 0.00294 152 4ZZ -0.00008 0.00079 153 4XY 0.00000 0.00000 0.00161 154 4XZ 0.00000 0.00000 0.00000 0.00045 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 156 20 C 1S -0.00001 -0.00001 -0.00008 -0.00015 -0.00004 157 2S 0.00012 0.00009 0.00087 0.00130 0.00036 158 2PX 0.00061 0.00030 0.00084 0.00070 0.00123 159 2PY 0.00000 0.00043 0.00020 0.00034 0.00018 160 2PZ 0.00028 -0.00046 0.00115 -0.00008 0.00005 161 3S 0.00064 0.00073 0.00019 0.00037 0.00012 162 3PX 0.00000 0.00114 0.00001 0.00001 0.00021 163 3PY -0.00021 0.00015 0.00021 0.00003 0.00012 164 3PZ 0.00012 -0.00059 0.00007 0.00008 0.00001 165 4XX 0.00010 -0.00001 -0.00005 0.00003 0.00016 166 4YY -0.00004 0.00001 0.00001 -0.00003 0.00000 167 4ZZ 0.00002 -0.00001 0.00004 -0.00001 -0.00003 168 4XY 0.00002 0.00000 0.00000 0.00003 -0.00002 169 4XZ 0.00009 -0.00002 0.00013 0.00005 0.00001 170 4YZ 0.00001 -0.00001 -0.00003 0.00000 0.00000 171 21 H 1S 0.00000 0.00008 0.00001 0.00006 0.00001 172 2S 0.00015 0.00047 0.00002 0.00007 0.00004 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00003 0.00000 0.00002 0.00000 0.00002 175 2PX -0.00001 0.00001 0.00002 0.00000 0.00002 176 2PY -0.00005 -0.00002 0.00012 0.00001 0.00007 177 2PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 178 3S -0.00056 -0.00011 -0.00004 0.00000 0.00002 179 3PX -0.00001 0.00004 0.00001 0.00000 0.00002 180 3PY -0.00055 -0.00014 0.00009 0.00000 0.00002 181 3PZ 0.00016 -0.00003 -0.00001 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 -0.00001 0.00000 0.00000 -0.00001 156 157 158 159 160 156 20 C 1S 2.05255 157 2S -0.01388 0.33287 158 2PX 0.00000 0.00000 0.34620 159 2PY 0.00000 0.00000 0.00000 0.43071 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.37879 161 3S -0.03170 0.22135 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.09508 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.07005 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.09295 165 4XX -0.00093 -0.00929 0.00000 0.00000 0.00000 166 4YY -0.00136 -0.00072 0.00000 0.00000 0.00000 167 4ZZ -0.00124 -0.00291 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00236 0.03822 0.00579 0.03855 0.05488 172 2S -0.00192 0.02241 0.00246 0.02223 0.03133 173 22 C 1S 0.00000 -0.00065 0.00000 -0.00287 0.00000 174 2S -0.00065 0.01384 0.00000 0.04298 0.00000 175 2PX 0.00000 0.00000 0.01640 0.00000 0.00000 176 2PY -0.00286 0.04297 0.00000 0.10300 0.00001 177 2PZ 0.00000 0.00000 0.00000 -0.00001 0.01211 178 3S 0.00011 0.00956 0.00000 0.03204 -0.00001 179 3PX 0.00000 0.00000 0.02166 0.00000 0.00000 180 3PY -0.00013 0.01036 0.00000 0.01886 0.00000 181 3PZ 0.00000 0.00000 0.00000 -0.00001 0.01873 182 4XX 0.00000 -0.00061 0.00000 -0.00167 0.00000 183 4YY -0.00027 0.00367 0.00000 0.00314 0.00000 184 4ZZ 0.00000 -0.00064 0.00000 -0.00128 0.00000 185 4XY 0.00000 0.00000 0.00205 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00234 188 23 H 1S 0.00000 -0.00020 -0.00001 -0.00045 0.00000 189 2S 0.00024 -0.00382 -0.00027 -0.00595 -0.00030 161 162 163 164 165 161 3S 0.30248 162 3PX 0.00000 0.10752 163 3PY 0.00000 0.00000 0.05313 164 3PZ 0.00000 0.00000 0.00000 0.09322 165 4XX -0.00700 0.00000 0.00000 0.00000 0.00284 166 4YY -0.00001 0.00000 0.00000 0.00000 -0.00027 167 4ZZ -0.00198 0.00000 0.00000 0.00000 -0.00019 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.05282 0.00176 0.01253 0.02525 -0.00145 172 2S 0.03770 -0.00039 0.01031 0.02356 -0.00256 173 22 C 1S 0.00011 0.00000 -0.00013 0.00000 0.00000 174 2S 0.00956 0.00000 0.01039 0.00000 -0.00061 175 2PX 0.00000 0.02165 0.00000 0.00000 0.00000 176 2PY 0.03202 0.00000 0.01886 0.00001 -0.00167 177 2PZ 0.00001 0.00000 0.00000 0.01873 0.00000 178 3S -0.01174 0.00000 -0.00772 -0.00001 -0.00101 179 3PX 0.00000 0.02493 0.00000 0.00000 0.00000 180 3PY -0.00777 0.00000 0.00238 0.00001 -0.00166 181 3PZ 0.00001 0.00000 -0.00001 0.02709 0.00000 182 4XX -0.00101 0.00000 -0.00166 0.00000 0.00004 183 4YY 0.00361 0.00000 0.00143 0.00000 -0.00005 184 4ZZ -0.00207 0.00000 -0.00096 0.00000 0.00000 185 4XY 0.00000 0.00113 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00113 0.00000 188 23 H 1S -0.00418 0.00003 -0.00397 -0.00012 0.00000 189 2S -0.01561 -0.00006 -0.00811 0.00007 0.00023 166 167 168 169 170 166 4YY 0.00124 167 4ZZ -0.00008 0.00166 168 4XY 0.00000 0.00000 0.00146 169 4XZ 0.00000 0.00000 0.00000 0.00147 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00192 171 21 H 1S -0.00033 0.00234 0.00041 0.00023 0.00377 172 2S -0.00044 0.00314 0.00010 0.00003 0.00064 173 22 C 1S -0.00027 0.00000 0.00000 0.00000 0.00000 174 2S 0.00367 -0.00064 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00205 0.00000 0.00000 176 2PY 0.00315 -0.00128 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00234 178 3S 0.00361 -0.00207 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00113 0.00000 0.00000 180 3PY 0.00143 -0.00096 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00113 182 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 183 4YY -0.00005 -0.00004 0.00000 0.00000 0.00000 184 4ZZ -0.00004 0.00005 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 188 23 H 1S 0.00001 0.00000 0.00000 0.00000 0.00004 189 2S -0.00027 0.00027 0.00001 0.00001 0.00022 171 172 173 174 175 171 21 H 1S 0.21549 172 2S 0.10063 0.12399 173 22 C 1S 0.00000 0.00024 2.05255 174 2S -0.00020 -0.00382 -0.01389 0.33289 175 2PX -0.00001 -0.00027 0.00000 0.00000 0.34622 176 2PY -0.00045 -0.00595 0.00000 0.00000 0.00000 177 2PZ 0.00000 -0.00030 0.00000 0.00000 0.00000 178 3S -0.00418 -0.01562 -0.03169 0.22131 0.00000 179 3PX 0.00003 -0.00006 0.00000 0.00000 0.09508 180 3PY -0.00397 -0.00811 0.00000 0.00000 0.00000 181 3PZ -0.00012 0.00007 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00023 -0.00093 -0.00929 0.00000 183 4YY 0.00001 -0.00026 -0.00136 -0.00072 0.00000 184 4ZZ 0.00000 0.00027 -0.00124 -0.00291 0.00000 185 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4YZ 0.00004 0.00022 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00015 -0.00236 0.03823 0.00582 189 2S -0.00015 0.00011 -0.00192 0.02241 0.00247 176 177 178 179 180 176 2PY 0.43069 177 2PZ 0.00000 0.37883 178 3S 0.00000 0.00000 0.30233 179 3PX 0.00000 0.00000 0.00000 0.10753 180 3PY 0.07004 0.00000 0.00000 0.00000 0.05314 181 3PZ 0.00000 0.09297 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00699 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00197 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.03851 0.05491 0.05282 0.00177 0.01251 189 2S 0.02220 0.03134 0.03771 -0.00039 0.01030 181 182 183 184 185 181 3PZ 0.09327 182 4XX 0.00000 0.00284 183 4YY 0.00000 -0.00027 0.00124 184 4ZZ 0.00000 -0.00019 -0.00008 0.00166 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00146 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.02525 -0.00145 -0.00033 0.00234 0.00041 189 2S 0.02356 -0.00256 -0.00044 0.00314 0.00010 186 187 188 189 186 4XZ 0.00147 187 4YZ 0.00000 0.00192 188 23 H 1S 0.00023 0.00377 0.21549 189 2S 0.00003 0.00063 0.10062 0.12396 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70383 3 2PX 0.61235 4 2PY 0.72533 5 2PZ 0.68245 6 3S 0.59626 7 3PX 0.32765 8 3PY 0.24312 9 3PZ 0.25793 10 4XX -0.01514 11 4YY 0.01157 12 4ZZ -0.00535 13 4XY 0.00395 14 4XZ 0.00662 15 4YZ 0.00631 16 2 H 1S 0.53359 17 2S 0.34360 18 3 C 1S 1.99191 19 2S 0.70500 20 2PX 0.64895 21 2PY 0.74793 22 2PZ 0.68317 23 3S 0.50004 24 3PX 0.32195 25 3PY 0.20206 26 3PZ 0.30109 27 4XX -0.01176 28 4YY 0.00155 29 4ZZ -0.00528 30 4XY 0.00869 31 4XZ 0.00540 32 4YZ 0.00997 33 4 C 1S 1.99191 34 2S 0.70502 35 2PX 0.64892 36 2PY 0.74797 37 2PZ 0.68316 38 3S 0.50002 39 3PX 0.32201 40 3PY 0.20201 41 3PZ 0.30108 42 4XX -0.01177 43 4YY 0.00154 44 4ZZ -0.00527 45 4XY 0.00869 46 4XZ 0.00540 47 4YZ 0.00997 48 5 C 1S 1.99262 49 2S 0.70384 50 2PX 0.61233 51 2PY 0.72536 52 2PZ 0.68248 53 3S 0.59616 54 3PX 0.32773 55 3PY 0.24309 56 3PZ 0.25793 57 4XX -0.01515 58 4YY 0.01157 59 4ZZ -0.00535 60 4XY 0.00395 61 4XZ 0.00661 62 4YZ 0.00631 63 6 H 1S 0.53359 64 2S 0.34361 65 7 C 1S 1.99220 66 2S 0.68132 67 2PX 0.72500 68 2PY 0.68460 69 2PZ 0.69614 70 3S 0.58932 71 3PX 0.33283 72 3PY 0.27008 73 3PZ 0.28727 74 4XX 0.00505 75 4YY -0.00217 76 4ZZ -0.00062 77 4XY 0.00716 78 4XZ 0.00969 79 4YZ 0.00762 80 8 H 1S 0.53199 81 2S 0.32149 82 9 H 1S 0.52953 83 2S 0.32409 84 10 C 1S 1.99220 85 2S 0.68132 86 2PX 0.72498 87 2PY 0.68461 88 2PZ 0.69615 89 3S 0.58933 90 3PX 0.33283 91 3PY 0.27012 92 3PZ 0.28726 93 4XX 0.00504 94 4YY -0.00217 95 4ZZ -0.00062 96 4XY 0.00717 97 4XZ 0.00969 98 4YZ 0.00762 99 11 H 1S 0.53199 100 2S 0.32148 101 12 H 1S 0.52953 102 2S 0.32410 103 13 H 1S 0.53307 104 2S 0.35111 105 14 H 1S 0.53307 106 2S 0.35110 107 15 C 1S 1.99193 108 2S 0.70993 109 2PX 0.72993 110 2PY 0.53054 111 2PZ 0.72498 112 3S 0.45538 113 3PX 0.24758 114 3PY 0.09851 115 3PZ 0.23709 116 4XX 0.01406 117 4YY 0.00334 118 4ZZ 0.01373 119 4XY 0.01769 120 4XZ 0.00681 121 4YZ 0.01935 122 16 H 1S 0.54013 123 2S 0.30934 124 17 H 1S 0.54160 125 2S 0.31780 126 18 O 1S 1.99234 127 2S 0.89932 128 2PX 0.93694 129 2PY 0.96357 130 2PZ 1.01234 131 3S 1.00628 132 3PX 0.52120 133 3PY 0.55965 134 3PZ 0.56879 135 4XX 0.00128 136 4YY -0.00122 137 4ZZ -0.00484 138 4XY 0.00766 139 4XZ 0.00371 140 4YZ 0.00696 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93691 144 2PY 0.96347 145 2PZ 1.01246 146 3S 1.00629 147 3PX 0.52120 148 3PY 0.55958 149 3PZ 0.56891 150 4XX 0.00128 151 4YY -0.00121 152 4ZZ -0.00485 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00695 156 20 C 1S 1.99219 157 2S 0.70393 158 2PX 0.59315 159 2PY 0.75710 160 2PZ 0.65427 161 3S 0.49503 162 3PX 0.25387 163 3PY 0.17401 164 3PZ 0.26759 165 4XX -0.00742 166 4YY 0.00527 167 4ZZ -0.00003 168 4XY 0.01112 169 4XZ 0.01091 170 4YZ 0.01425 171 21 H 1S 0.52971 172 2S 0.30214 173 22 C 1S 1.99219 174 2S 0.70395 175 2PX 0.59318 176 2PY 0.75707 177 2PZ 0.65432 178 3S 0.49493 179 3PX 0.25387 180 3PY 0.17397 181 3PZ 0.26762 182 4XX -0.00743 183 4YY 0.00526 184 4ZZ -0.00002 185 4XY 0.01112 186 4XZ 0.01090 187 4YZ 0.01425 188 23 H 1S 0.52970 189 2S 0.30212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999348 0.361913 0.553302 -0.043939 -0.022705 0.000137 2 H 0.361913 0.613631 -0.042416 0.007380 0.000137 -0.000004 3 C 0.553302 -0.042416 4.906407 0.509957 -0.043960 0.007378 4 C -0.043939 0.007380 0.509957 4.906135 0.553446 -0.042415 5 C -0.022705 0.000137 -0.043960 0.553446 4.999231 0.361917 6 H 0.000137 -0.000004 0.007378 -0.042415 0.361917 0.613630 7 C 0.374468 -0.051196 -0.023518 -0.031231 -0.033029 0.005215 8 H -0.033809 -0.000667 0.003496 0.001073 0.001390 -0.000156 9 H -0.039438 -0.000656 -0.005870 0.001690 0.002382 -0.000112 10 C -0.033024 0.005215 -0.031228 -0.023529 0.374497 -0.051200 11 H 0.001387 -0.000156 0.001074 0.003492 -0.033807 -0.000666 12 H 0.002386 -0.000112 0.001687 -0.005863 -0.039442 -0.000656 13 H -0.052128 -0.007993 0.367135 -0.051744 0.006076 -0.000145 14 H 0.006077 -0.000145 -0.051754 0.367128 -0.052126 -0.007994 15 C 0.000261 -0.000038 -0.000126 -0.000126 0.000261 -0.000038 16 H -0.000074 0.000000 0.000006 0.000006 -0.000074 0.000000 17 H 0.000714 0.000009 -0.000062 -0.000061 0.000713 0.000009 18 O -0.000389 -0.000011 0.000474 0.000579 -0.010796 0.000523 19 O -0.010804 0.000524 0.000581 0.000474 -0.000388 -0.000011 20 C 0.109748 -0.008914 -0.016944 -0.022827 -0.006321 0.001098 21 H -0.018660 -0.000382 -0.004216 0.002106 0.001042 -0.000034 22 C -0.006328 0.001101 -0.022849 -0.016858 0.109646 -0.008899 23 H 0.001041 -0.000034 0.002109 -0.004214 -0.018619 -0.000378 7 8 9 10 11 12 1 C 0.374468 -0.033809 -0.039438 -0.033024 0.001387 0.002386 2 H -0.051196 -0.000667 -0.000656 0.005215 -0.000156 -0.000112 3 C -0.023518 0.003496 -0.005870 -0.031228 0.001074 0.001687 4 C -0.031231 0.001073 0.001690 -0.023529 0.003492 -0.005863 5 C -0.033029 0.001390 0.002382 0.374497 -0.033807 -0.039442 6 H 0.005215 -0.000156 -0.000112 -0.051200 -0.000666 -0.000656 7 C 5.060560 0.352756 0.375823 0.333676 -0.027672 -0.034067 8 H 0.352756 0.605934 -0.042568 -0.027676 -0.012410 0.004405 9 H 0.375823 -0.042568 0.602100 -0.034059 0.004406 -0.012450 10 C 0.333676 -0.027676 -0.034059 5.060540 0.352745 0.375831 11 H -0.027672 -0.012410 0.004406 0.352745 0.605952 -0.042578 12 H -0.034067 0.004405 -0.012450 0.375831 -0.042578 0.602113 13 H 0.005697 -0.000199 -0.000050 -0.000155 0.000017 -0.000001 14 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 15 C -0.000444 -0.000289 -0.000014 -0.000445 -0.000290 -0.000014 16 H 0.000065 0.000258 -0.000002 0.000065 0.000259 -0.000002 17 H 0.000521 -0.001797 0.000088 0.000523 -0.001801 0.000088 18 O 0.000322 0.000123 -0.000028 -0.004495 0.013078 0.000029 19 O -0.004490 0.013065 0.000029 0.000319 0.000123 -0.000028 20 C -0.004141 -0.010493 0.002066 -0.014411 0.000554 0.000341 21 H 0.000464 0.000522 -0.000059 0.000286 -0.000050 0.000003 22 C -0.014428 0.000554 0.000341 -0.004106 -0.010510 0.002063 23 H 0.000286 -0.000050 0.000003 0.000460 0.000522 -0.000059 13 14 15 16 17 18 1 C -0.052128 0.006077 0.000261 -0.000074 0.000714 -0.000389 2 H -0.007993 -0.000145 -0.000038 0.000000 0.000009 -0.000011 3 C 0.367135 -0.051754 -0.000126 0.000006 -0.000062 0.000474 4 C -0.051744 0.367128 -0.000126 0.000006 -0.000061 0.000579 5 C 0.006076 -0.052126 0.000261 -0.000074 0.000713 -0.010796 6 H -0.000145 -0.007994 -0.000038 0.000000 0.000009 0.000523 7 C 0.005697 -0.000156 -0.000444 0.000065 0.000521 0.000322 8 H -0.000199 0.000017 -0.000289 0.000258 -0.001797 0.000123 9 H -0.000050 -0.000001 -0.000014 -0.000002 0.000088 -0.000028 10 C -0.000155 0.005698 -0.000445 0.000065 0.000523 -0.004495 11 H 0.000017 -0.000199 -0.000290 0.000259 -0.001801 0.013078 12 H -0.000001 -0.000050 -0.000014 -0.000002 0.000088 0.000029 13 H 0.624211 -0.007408 0.000000 0.000000 0.000000 0.000001 14 H -0.007408 0.624222 0.000000 0.000000 0.000000 -0.000014 15 C 0.000000 0.000000 4.669086 0.366201 0.360629 0.255614 16 H 0.000000 0.000000 0.366201 0.618341 -0.072749 -0.035476 17 H 0.000000 0.000000 0.360629 -0.072749 0.665401 -0.050904 18 O 0.000001 -0.000014 0.255614 -0.035476 -0.050904 8.190553 19 O -0.000014 0.000001 0.255656 -0.035480 -0.050905 -0.042474 20 C 0.000631 -0.000074 -0.058174 0.003982 0.004882 -0.039163 21 H 0.000298 0.000020 0.005647 0.000082 -0.000394 0.002500 22 C -0.000075 0.000632 -0.058167 0.003979 0.004887 0.230655 23 H 0.000020 0.000297 0.005649 0.000081 -0.000393 -0.036731 19 20 21 22 23 1 C -0.010804 0.109748 -0.018660 -0.006328 0.001041 2 H 0.000524 -0.008914 -0.000382 0.001101 -0.000034 3 C 0.000581 -0.016944 -0.004216 -0.022849 0.002109 4 C 0.000474 -0.022827 0.002106 -0.016858 -0.004214 5 C -0.000388 -0.006321 0.001042 0.109646 -0.018619 6 H -0.000011 0.001098 -0.000034 -0.008899 -0.000378 7 C -0.004490 -0.004141 0.000464 -0.014428 0.000286 8 H 0.013065 -0.010493 0.000522 0.000554 -0.000050 9 H 0.000029 0.002066 -0.000059 0.000341 0.000003 10 C 0.000319 -0.014411 0.000286 -0.004106 0.000460 11 H 0.000123 0.000554 -0.000050 -0.010510 0.000522 12 H -0.000028 0.000341 0.000003 0.002063 -0.000059 13 H -0.000014 0.000631 0.000298 -0.000075 0.000020 14 H 0.000001 -0.000074 0.000020 0.000632 0.000297 15 C 0.255656 -0.058174 0.005647 -0.058167 0.005649 16 H -0.035480 0.003982 0.000082 0.003979 0.000081 17 H -0.050905 0.004882 -0.000394 0.004887 -0.000393 18 O -0.042474 -0.039163 0.002500 0.230655 -0.036731 19 O 8.190637 0.230605 -0.036736 -0.039161 0.002501 20 C 0.230605 4.923762 0.381024 0.490188 -0.042183 21 H -0.036736 0.381024 0.540754 -0.042179 -0.000192 22 C -0.039161 0.490188 -0.042179 4.923662 0.381022 23 H 0.002501 -0.042183 -0.000192 0.381022 0.540689 Mulliken charges: 1 1 C -0.149483 2 H 0.122811 3 C -0.110664 4 C -0.110658 5 C -0.149471 6 H 0.122801 7 C -0.285484 8 H 0.146520 9 H 0.146379 10 C -0.285527 11 H 0.146530 12 H 0.146374 13 H 0.115824 14 H 0.115828 15 C 0.199161 16 H 0.150532 17 H 0.140602 18 O -0.473970 19 O -0.474023 20 C 0.074763 21 H 0.168153 22 C 0.074828 23 H 0.168172 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026671 3 C 0.005161 4 C 0.005170 5 C -0.026670 7 C 0.007415 10 C 0.007377 15 C 0.490296 18 O -0.473970 19 O -0.474023 20 C 0.242916 22 C 0.243000 APT charges: 1 1 C 0.123662 2 H -0.027093 3 C -0.099409 4 C -0.098973 5 C 0.123378 6 H -0.027100 7 C 0.068953 8 H -0.021304 9 H -0.041897 10 C 0.068948 11 H -0.021297 12 H -0.041905 13 H 0.001922 14 H 0.001902 15 C 0.788443 16 H -0.078392 17 H -0.070682 18 O -0.678610 19 O -0.678352 20 C 0.345644 21 H 0.008101 22 C 0.345909 23 H 0.008152 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096569 3 C -0.097487 4 C -0.097071 5 C 0.096279 7 C 0.005752 10 C 0.005746 15 C 0.639369 18 O -0.678610 19 O -0.678352 20 C 0.353745 22 C 0.354061 Electronic spatial extent (au): = 1462.9352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2918 Y= -0.0004 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= 0.0011 XZ= -2.5914 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0011 XZ= -2.5914 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3437 YYY= 0.0036 ZZZ= -4.5869 XYY= 4.5873 XXY= -0.0056 XXZ= 2.3252 XZZ= -4.2952 YZZ= -0.0020 YYZ= -4.6289 XYZ= 0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3999 YYYY= -454.0303 ZZZZ= -400.8064 XXXY= 0.0132 XXXZ= -25.2351 YYYX= -0.0009 YYYZ= -0.0012 ZZZX= 1.4111 ZZZY= 0.0082 XXYY= -270.3234 XXZZ= -230.4654 YYZZ= -137.0197 XXYZ= -0.0083 YYXZ= -2.4750 ZZXY= -0.0022 N-N= 6.505231288304D+02 E-N=-2.466014824239D+03 KE= 4.958563112297D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176850 29.026249 2 O -19.176817 29.026260 3 O -10.292309 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186437 15.889493 7 O -10.186410 15.885023 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876090 11 O -10.168859 15.885789 12 O -1.107128 2.296509 13 O -1.013174 2.785703 14 O -0.829084 1.400511 15 O -0.765899 1.721636 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895181 19 O -0.614511 1.756416 20 O -0.603977 1.457271 21 O -0.584675 1.408520 22 O -0.532358 1.336071 23 O -0.511509 1.178773 24 O -0.494175 0.996070 25 O -0.470196 1.352484 26 O -0.446705 1.573935 27 O -0.443555 1.142283 28 O -0.441061 1.574430 29 O -0.405576 1.357472 30 O -0.397902 1.212949 31 O -0.389630 1.719085 32 O -0.384144 1.292312 33 O -0.373264 1.574632 34 O -0.355250 2.367348 35 O -0.348812 1.413687 36 O -0.328576 1.796837 37 O -0.319424 1.469889 38 O -0.317079 1.391338 39 O -0.286253 1.368562 40 O -0.198001 1.279607 41 O -0.185601 1.798684 42 V -0.006977 1.479618 43 V 0.010181 1.673667 44 V 0.083770 0.939881 45 V 0.112319 0.984343 46 V 0.119120 1.771678 47 V 0.122466 1.841652 48 V 0.123158 1.000150 49 V 0.135169 1.073531 50 V 0.144246 1.535741 51 V 0.145263 1.041250 52 V 0.163925 1.653020 53 V 0.171447 1.388928 54 V 0.177644 1.367556 55 V 0.192704 1.270970 56 V 0.197722 2.353042 57 V 0.203004 1.219678 58 V 0.228817 1.314933 59 V 0.236115 1.143414 60 V 0.242697 1.411951 61 V 0.249130 1.439853 62 V 0.304400 1.683435 63 V 0.313615 1.479600 64 V 0.326622 1.752500 65 V 0.370112 2.525430 66 V 0.432155 1.929602 67 V 0.473978 1.814195 68 V 0.477946 1.842601 69 V 0.491399 1.615907 70 V 0.508274 2.036081 71 V 0.523158 2.095884 72 V 0.546508 2.522679 73 V 0.547872 1.755725 74 V 0.548669 2.108022 75 V 0.568898 2.371419 76 V 0.579354 2.171812 77 V 0.607445 2.323658 78 V 0.613359 1.951017 79 V 0.618222 1.942368 80 V 0.636316 2.359049 81 V 0.663100 2.521640 82 V 0.678638 2.532032 83 V 0.712838 2.399715 84 V 0.722947 2.418585 85 V 0.740949 2.512547 86 V 0.751915 2.579599 87 V 0.775340 2.174011 88 V 0.795756 2.393454 89 V 0.798763 2.614820 90 V 0.810664 2.533605 91 V 0.828479 2.500889 92 V 0.841999 2.285401 93 V 0.854436 2.766159 94 V 0.864518 2.706310 95 V 0.880618 2.597229 96 V 0.884469 2.489029 97 V 0.885197 2.711067 98 V 0.887090 2.868031 99 V 0.898057 2.577367 100 V 0.913804 2.700586 101 V 0.937174 2.656072 102 V 0.940279 2.589285 103 V 0.951222 2.714845 104 V 1.007966 2.256240 105 V 1.014397 2.335491 106 V 1.022972 2.836240 107 V 1.027194 2.465790 108 V 1.092048 3.076233 109 V 1.099177 2.655260 110 V 1.114142 2.822400 111 V 1.149192 2.615971 112 V 1.151811 2.999926 113 V 1.189381 2.470835 114 V 1.204060 2.547928 115 V 1.251294 2.394823 116 V 1.264440 2.522729 117 V 1.367272 2.620181 118 V 1.370432 2.851942 119 V 1.398343 2.557567 120 V 1.427151 2.655776 121 V 1.432168 2.569780 122 V 1.438604 2.643344 123 V 1.475735 2.604475 124 V 1.492053 2.727506 125 V 1.526435 2.731792 126 V 1.585301 2.729152 127 V 1.639972 2.848219 128 V 1.661075 2.867757 129 V 1.720402 2.847894 130 V 1.723417 2.955725 131 V 1.758450 2.889993 132 V 1.770896 3.084117 133 V 1.794202 3.089680 134 V 1.859998 3.080305 135 V 1.877741 3.223164 136 V 1.885293 3.368957 137 V 1.908432 3.243751 138 V 1.935590 3.247651 139 V 1.958242 3.420348 140 V 1.976492 3.549548 141 V 1.978284 3.712508 142 V 1.981006 3.537418 143 V 2.000547 3.502644 144 V 2.019346 3.666134 145 V 2.041530 3.521302 146 V 2.088857 3.490865 147 V 2.120257 3.689692 148 V 2.140783 3.517680 149 V 2.160261 3.640888 150 V 2.230033 3.505806 151 V 2.254890 3.549562 152 V 2.262090 3.557704 153 V 2.279793 3.600085 154 V 2.291937 3.680171 155 V 2.309527 3.817489 156 V 2.318516 3.601870 157 V 2.371180 3.779074 158 V 2.401493 3.844880 159 V 2.434363 3.875178 160 V 2.448048 3.771100 161 V 2.451423 3.854432 162 V 2.484061 3.927446 163 V 2.522273 3.909359 164 V 2.545400 4.007247 165 V 2.598871 4.362495 166 V 2.627363 4.427683 167 V 2.645162 4.262095 168 V 2.675714 4.223315 169 V 2.692961 4.304426 170 V 2.694419 4.369121 171 V 2.736160 4.291608 172 V 2.765839 4.302928 173 V 2.803849 4.577476 174 V 2.866824 4.485872 175 V 2.879871 4.651803 176 V 2.944553 4.768072 177 V 3.105785 4.916534 178 V 3.131142 4.838651 179 V 4.006181 10.862391 180 V 4.105677 10.794421 181 V 4.127678 10.147679 182 V 4.252013 10.394783 183 V 4.268108 10.249959 184 V 4.362043 10.479336 185 V 4.370212 10.258817 186 V 4.448551 10.340457 187 V 4.489377 10.367796 188 V 4.649643 10.705345 189 V 4.874502 11.552501 Total kinetic energy from orbitals= 4.958563112297D+02 Exact polarizability: 121.195 0.005 96.577 -6.401 -0.002 86.091 Approx polarizability: 204.024 0.023 180.116 -8.212 0.005 127.238 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.9452 -6.1745 0.0005 0.0009 0.0009 2.3261 Low frequencies --- 12.7400 98.5148 123.2500 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5922589 5.1139957 9.0107679 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 -- -528.9452 98.5092 123.2457 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4145 0.0098 10.0884 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.08 0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 2 1 0.16 0.06 0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 3 6 0.01 0.06 0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 4 6 0.01 -0.06 0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 5 6 0.33 -0.08 0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 6 1 0.16 -0.06 0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 7 6 0.00 0.00 -0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 8 1 -0.03 0.01 -0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 9 1 -0.11 -0.02 0.11 -0.07 -0.10 -0.02 0.05 -0.01 0.02 10 6 0.00 0.00 -0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 11 1 -0.03 -0.01 -0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 12 1 -0.11 0.02 0.10 0.07 -0.10 0.02 0.06 0.01 0.02 13 1 -0.16 -0.01 -0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 14 1 -0.16 0.01 -0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 15 6 -0.04 0.00 0.01 0.00 0.18 0.00 0.18 0.00 0.15 16 1 -0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 0.63 17 1 -0.04 0.00 0.01 0.00 0.30 0.00 0.67 0.00 0.06 18 8 -0.03 -0.02 0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 19 8 -0.03 0.02 0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 20 6 -0.28 -0.10 -0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 21 1 0.23 0.15 0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 22 6 -0.28 0.10 -0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 23 1 0.23 -0.15 0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 4 5 6 A A A Frequencies -- 135.1221 172.9632 199.8879 Red. masses -- 4.5113 4.0382 1.8502 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4462 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 0.02 0.01 2 1 0.28 0.08 0.22 0.04 0.00 0.07 -0.03 0.01 0.02 3 6 0.08 0.02 0.08 -0.05 0.00 -0.06 -0.02 0.03 -0.02 4 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 0.02 0.03 0.02 5 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 0.02 -0.01 6 1 -0.28 0.08 -0.22 0.04 0.00 0.07 0.03 0.01 -0.02 7 6 -0.03 -0.01 0.05 0.21 0.00 0.11 0.16 -0.01 0.05 8 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 0.31 0.16 0.31 9 1 -0.20 -0.04 0.23 0.30 0.01 0.02 0.42 -0.21 -0.10 10 6 0.03 -0.01 -0.05 0.21 0.00 0.11 -0.16 -0.01 -0.05 11 1 0.10 -0.05 0.13 0.24 0.02 0.23 -0.31 0.16 -0.31 12 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 -0.42 -0.21 0.10 13 1 0.16 0.05 0.15 -0.15 0.00 -0.13 -0.06 0.02 -0.06 14 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 0.06 0.02 0.06 15 6 0.00 0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 16 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 -0.05 0.00 17 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 0.05 0.00 18 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 0.04 -0.01 0.05 19 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 -0.04 -0.01 -0.05 20 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 -0.01 -0.02 0.00 21 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 -0.03 -0.01 22 6 0.06 -0.07 0.09 0.02 0.00 0.09 0.01 -0.02 0.00 23 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 -0.03 0.01 7 8 9 A A A Frequencies -- 244.3085 278.3884 369.6470 Red. masses -- 6.9595 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2555 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 2 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 3 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 4 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 5 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 6 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 7 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 8 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 9 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 10 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 11 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 12 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 13 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 14 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 15 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 16 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 17 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 18 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 19 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 20 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 21 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 22 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 23 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 10 11 12 A A A Frequencies -- 507.8315 539.4897 592.9258 Red. masses -- 4.7182 4.0273 3.8955 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5672 0.8416 0.0388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.11 0.03 -0.01 2 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 3 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.03 0.06 -0.16 4 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.07 0.16 5 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.10 0.04 0.01 6 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 7 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.07 -0.04 8 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 9 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.12 10 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.05 11 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 12 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 13 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.33 14 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 18 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 19 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 20 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 21 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.23 0.04 0.23 22 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 23 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 13 14 15 A A A Frequencies -- 595.6482 707.4160 745.6998 Red. masses -- 5.4317 1.2354 5.6449 Frc consts -- 1.1354 0.3642 1.8494 IR Inten -- 0.8931 31.6171 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.31 -0.02 0.01 0.05 0.01 0.01 0.01 0.01 2 1 -0.04 0.30 -0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 3 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 4 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 5 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 6 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 7 6 0.05 0.05 -0.20 0.00 0.00 0.02 0.02 0.01 0.00 8 1 0.09 -0.04 0.03 0.00 -0.02 0.02 -0.03 -0.04 -0.07 9 1 0.14 -0.11 -0.19 -0.01 0.01 0.02 -0.05 0.04 0.05 10 6 0.05 -0.05 -0.20 0.00 0.00 0.02 0.02 -0.01 0.00 11 1 0.09 0.04 0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 12 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 13 1 -0.03 -0.21 0.07 0.31 0.03 0.24 -0.27 -0.07 -0.22 14 1 -0.03 0.21 0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 15 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 16 1 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 17 1 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 18 8 0.01 -0.01 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 19 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 20 6 0.06 -0.02 0.08 0.01 0.02 -0.03 0.09 -0.02 -0.09 21 1 0.21 0.00 0.15 -0.26 -0.06 -0.19 -0.14 0.22 0.04 22 6 0.05 0.02 0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 23 1 0.20 0.00 0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 16 17 18 A A A Frequencies -- 782.9315 811.9932 834.9544 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7157 0.0034 19.2621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 0.02 -0.02 0.01 2 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.10 3 6 -0.03 0.00 -0.03 0.10 0.04 0.03 0.06 0.01 0.00 4 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 -0.06 0.01 0.00 5 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 6 1 0.06 0.03 0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 7 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 0.02 0.01 0.06 8 1 0.07 0.09 0.16 0.00 0.04 -0.10 -0.03 -0.02 -0.05 9 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 -0.07 -0.01 0.15 10 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 11 1 0.07 -0.09 0.16 0.00 0.04 0.11 0.03 -0.01 0.05 12 1 0.15 0.12 -0.15 0.06 0.03 -0.11 0.07 -0.02 -0.15 13 1 0.22 0.09 0.21 -0.15 0.00 -0.17 -0.14 -0.05 -0.18 14 1 0.22 -0.09 0.21 0.15 0.00 0.17 0.14 -0.04 0.18 15 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.03 0.00 16 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 17 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 18 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 -0.01 -0.01 19 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 -0.01 0.01 20 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 0.08 0.06 -0.05 21 1 0.36 0.21 0.32 0.18 0.05 0.21 -0.36 -0.21 -0.42 22 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 -0.08 0.06 0.05 23 1 0.37 -0.21 0.32 -0.17 0.05 -0.21 0.36 -0.21 0.42 19 20 21 A A A Frequencies -- 840.1830 855.6425 875.7962 Red. masses -- 2.2426 1.4325 3.2586 Frc consts -- 0.9327 0.6179 1.4726 IR Inten -- 0.0202 0.2021 20.3085 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 0.04 -0.01 2 1 0.01 0.07 -0.24 -0.14 0.03 -0.18 0.21 0.07 0.09 3 6 0.05 0.01 -0.05 -0.02 0.01 -0.04 -0.04 -0.02 -0.03 4 6 0.05 -0.01 -0.05 -0.01 -0.01 -0.04 0.04 -0.02 0.03 5 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 0.04 0.01 6 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 -0.21 0.07 -0.09 7 6 -0.11 0.14 0.10 0.04 0.06 0.08 -0.02 -0.01 0.01 8 1 0.08 0.41 0.35 -0.13 -0.17 -0.17 -0.01 -0.04 0.05 9 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 -0.03 0.00 10 6 -0.11 -0.14 0.10 0.04 -0.06 0.08 0.02 -0.01 -0.01 11 1 0.08 -0.41 0.35 -0.13 0.17 -0.17 0.01 -0.04 -0.05 12 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 -0.03 0.00 13 1 0.03 -0.02 -0.09 0.26 -0.01 0.15 0.13 -0.01 0.10 14 1 0.03 0.02 -0.09 0.26 0.01 0.14 -0.13 -0.01 -0.10 15 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.12 0.00 16 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.16 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 0.11 -0.11 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 0.11 0.11 20 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.17 0.08 21 1 -0.04 -0.04 -0.03 0.18 0.12 0.16 -0.35 -0.38 -0.20 22 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.17 -0.08 23 1 -0.04 0.04 -0.03 0.18 -0.12 0.16 0.35 -0.38 0.20 22 23 24 A A A Frequencies -- 924.8132 948.4878 961.8779 Red. masses -- 2.2220 3.1702 1.2946 Frc consts -- 1.1197 1.6803 0.7057 IR Inten -- 0.6369 48.5459 1.5873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 2 1 -0.05 0.11 -0.25 0.06 -0.02 0.08 0.50 0.07 0.15 3 6 0.04 -0.04 -0.04 0.02 0.01 0.04 0.03 -0.03 0.04 4 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 0.03 0.02 0.04 5 6 0.01 0.12 0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 6 1 0.05 0.11 0.25 -0.05 -0.02 -0.08 0.50 -0.07 0.15 7 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 0.04 0.02 8 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.03 -0.02 -0.01 9 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 -0.01 0.15 -0.02 10 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 11 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 12 1 0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 13 1 0.22 -0.24 -0.07 -0.22 0.04 -0.11 -0.25 -0.10 -0.20 14 1 -0.22 -0.24 0.07 0.22 0.04 0.11 -0.24 0.09 -0.19 15 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 16 1 0.00 0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 17 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 18 8 -0.01 -0.04 0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 19 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 20 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 21 1 0.01 0.11 0.11 -0.39 0.20 0.06 0.12 0.20 0.15 22 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 23 1 -0.01 0.10 -0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 25 26 27 A A A Frequencies -- 962.4832 1006.9332 1012.1103 Red. masses -- 1.7849 5.4115 1.7602 Frc consts -- 0.9742 3.2327 1.0624 IR Inten -- 12.8731 19.5975 7.3859 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.02 -0.02 -0.03 -0.04 0.05 0.09 0.04 2 1 -0.12 -0.11 0.01 0.23 0.01 0.02 -0.49 0.00 -0.33 3 6 -0.03 0.04 -0.12 0.00 -0.01 0.03 -0.08 -0.06 0.05 4 6 0.03 0.04 0.12 0.00 0.00 0.03 0.08 -0.06 -0.05 5 6 -0.01 -0.10 -0.02 -0.02 0.03 -0.04 -0.05 0.09 -0.04 6 1 0.14 -0.12 0.00 0.24 -0.01 0.03 0.48 0.00 0.33 7 6 0.02 0.04 0.06 0.01 0.02 0.01 0.02 -0.03 -0.08 8 1 -0.02 0.06 -0.09 -0.02 -0.04 0.00 0.04 -0.01 -0.05 9 1 -0.06 0.08 0.12 -0.04 0.12 0.00 0.01 -0.05 -0.06 10 6 -0.02 0.04 -0.06 0.01 -0.02 0.01 -0.02 -0.03 0.08 11 1 0.02 0.06 0.09 -0.02 0.04 0.00 -0.04 -0.01 0.05 12 1 0.06 0.07 -0.12 -0.04 -0.12 0.00 -0.01 -0.05 0.06 13 1 0.51 0.13 0.32 -0.09 -0.01 -0.03 0.15 0.03 0.27 14 1 -0.52 0.13 -0.33 -0.09 0.01 -0.04 -0.15 0.02 -0.27 15 6 0.00 0.03 0.00 0.27 0.00 -0.27 0.00 0.02 0.00 16 1 0.00 0.06 0.00 0.27 0.00 -0.26 0.00 0.02 0.00 17 1 0.00 0.03 0.00 0.26 0.00 -0.27 0.00 0.00 0.00 18 8 0.00 -0.02 0.00 0.05 0.16 -0.02 0.01 -0.01 0.00 19 8 0.00 -0.02 0.00 0.05 -0.16 -0.02 -0.01 -0.01 0.00 20 6 -0.01 0.02 -0.01 -0.21 -0.06 0.18 0.02 0.02 0.01 21 1 -0.07 0.04 -0.01 -0.15 -0.24 0.08 -0.08 -0.01 -0.05 22 6 0.01 0.01 0.01 -0.21 0.06 0.18 -0.02 0.02 -0.01 23 1 0.08 0.04 0.01 -0.15 0.24 0.08 0.08 -0.01 0.05 28 29 30 A A A Frequencies -- 1022.2485 1053.6160 1071.0856 Red. masses -- 2.7677 1.9944 2.0415 Frc consts -- 1.7040 1.3045 1.3799 IR Inten -- 5.1606 5.9490 97.2566 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.13 0.02 -0.07 0.04 -0.05 0.03 0.00 0.04 2 1 0.15 -0.17 -0.33 0.13 0.07 0.06 -0.14 -0.03 -0.08 3 6 -0.11 -0.11 0.07 -0.03 -0.02 0.06 -0.01 -0.03 0.00 4 6 -0.11 0.11 0.07 0.03 -0.02 -0.06 -0.01 0.03 0.00 5 6 0.05 0.14 0.02 0.07 0.04 0.05 0.03 0.00 0.04 6 1 0.15 0.17 -0.33 -0.13 0.07 -0.06 -0.14 0.03 -0.08 7 6 0.03 0.15 -0.06 0.17 -0.01 0.01 0.01 0.01 -0.02 8 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 0.03 0.10 -0.06 9 1 0.03 0.17 -0.06 -0.25 0.05 0.38 0.00 -0.12 0.05 10 6 0.03 -0.15 -0.06 -0.17 -0.01 -0.01 0.01 -0.01 -0.02 11 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 0.03 -0.10 -0.06 12 1 0.03 -0.17 -0.06 0.25 0.05 -0.38 0.00 0.12 0.05 13 1 0.03 -0.07 0.21 0.00 -0.01 0.08 0.05 -0.08 0.01 14 1 0.03 0.07 0.21 0.00 -0.01 -0.08 0.05 0.08 0.01 15 6 -0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 -0.13 16 1 -0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 -0.11 17 1 -0.01 0.00 0.02 0.00 0.05 0.00 0.09 0.00 -0.11 18 8 0.01 0.00 -0.01 -0.02 0.01 0.01 -0.08 0.00 0.06 19 8 0.01 0.00 -0.01 0.02 0.01 -0.01 -0.08 0.00 0.06 20 6 0.01 -0.02 0.00 -0.03 -0.01 0.03 0.04 0.11 -0.03 21 1 -0.01 -0.13 -0.09 -0.06 0.00 0.03 -0.29 0.50 0.16 22 6 0.01 0.02 0.00 0.03 -0.01 -0.03 0.04 -0.11 -0.03 23 1 -0.01 0.13 -0.08 0.06 0.00 -0.03 -0.29 -0.50 0.16 31 32 33 A A A Frequencies -- 1095.2443 1111.4625 1158.1015 Red. masses -- 3.1511 1.7231 1.4830 Frc consts -- 2.2271 1.2541 1.1719 IR Inten -- 0.6338 0.6261 6.9879 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 2 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 -0.02 0.00 0.02 3 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 4 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 5 6 -0.02 -0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 6 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 -0.02 0.00 0.02 7 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 8 1 0.01 0.05 0.09 0.01 0.16 -0.12 0.01 0.03 -0.02 9 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 -0.01 -0.03 0.02 10 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 11 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 0.01 -0.03 -0.02 12 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 -0.01 0.03 0.02 13 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 0.01 -0.02 -0.01 14 1 0.01 0.01 0.02 -0.13 -0.47 0.10 0.01 0.02 -0.01 15 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.12 0.00 0.14 16 1 0.00 0.16 0.00 0.01 0.00 -0.01 0.27 0.00 -0.65 17 1 0.00 0.19 0.00 0.01 0.00 -0.01 -0.61 0.00 0.29 18 8 -0.10 0.04 0.10 -0.01 0.00 0.00 -0.02 -0.01 -0.05 19 8 0.10 0.04 -0.10 -0.01 0.00 0.00 -0.02 0.01 -0.05 20 6 -0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 0.01 21 1 -0.59 -0.11 -0.04 -0.03 0.03 0.00 -0.02 0.01 0.01 22 6 0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 0.01 23 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 -0.02 -0.01 0.01 34 35 36 A A A Frequencies -- 1184.5134 1184.7535 1206.1436 Red. masses -- 1.1414 1.1722 1.8395 Frc consts -- 0.9436 0.9694 1.5767 IR Inten -- 46.8795 0.2863 208.1213 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.04 -0.04 -0.05 -0.01 0.01 0.00 2 1 0.21 -0.02 -0.40 0.28 -0.05 -0.43 0.10 0.00 -0.18 3 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.00 0.01 0.00 4 6 -0.01 -0.02 0.01 0.02 0.04 -0.02 0.00 -0.01 0.00 5 6 0.02 0.00 -0.01 -0.04 -0.04 0.05 -0.01 -0.01 0.00 6 1 0.16 0.01 -0.33 -0.31 -0.05 0.48 0.10 0.00 -0.18 7 6 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.02 0.00 -0.01 8 1 -0.06 -0.29 0.19 -0.01 -0.04 0.02 0.02 0.01 -0.02 9 1 0.02 0.02 -0.05 -0.01 -0.10 0.05 -0.07 -0.27 0.20 10 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 11 1 -0.06 0.28 0.19 0.02 -0.08 -0.05 0.02 -0.01 -0.02 12 1 0.02 -0.03 -0.05 0.00 -0.10 -0.04 -0.07 0.27 0.20 13 1 -0.18 0.40 0.17 -0.15 0.33 0.13 -0.10 0.23 0.09 14 1 -0.16 -0.35 0.14 0.18 0.39 -0.16 -0.10 -0.23 0.09 15 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.06 16 1 0.04 0.00 -0.06 0.00 0.02 0.00 -0.09 0.00 0.09 17 1 -0.05 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.03 18 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 19 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 -0.08 20 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 21 1 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.31 0.31 0.18 22 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 23 1 0.00 0.03 -0.05 0.00 -0.01 0.01 -0.31 -0.31 0.18 37 38 39 A A A Frequencies -- 1207.9891 1236.3024 1298.8938 Red. masses -- 1.0527 1.1800 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1324 3.1933 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 2 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 6 1 0.01 0.00 -0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 7 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 8 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 9 1 0.00 0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 10 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 11 1 0.00 -0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 12 1 0.00 0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 13 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 14 1 0.00 -0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 15 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 16 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 17 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 18 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 19 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 20 6 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 21 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 22 6 0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 23 1 -0.02 -0.03 0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 40 41 42 A A A Frequencies -- 1307.2540 1318.6916 1371.3471 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0281 0.8599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.02 0.10 -0.02 0.01 0.03 2 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.17 0.01 -0.28 3 6 0.00 0.00 0.00 0.05 -0.05 -0.05 -0.02 0.04 0.02 4 6 0.00 0.00 0.00 0.05 0.05 -0.05 0.02 0.04 -0.02 5 6 0.00 0.00 0.00 -0.05 0.02 0.10 0.02 0.01 -0.03 6 1 0.00 0.00 0.00 0.02 0.02 0.02 -0.17 0.01 0.28 7 6 0.00 0.00 0.01 0.01 0.12 -0.08 -0.02 -0.08 0.06 8 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 0.06 0.36 -0.27 9 1 0.01 0.05 -0.03 -0.07 -0.23 0.17 0.08 0.24 -0.18 10 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 0.02 -0.08 -0.06 11 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 -0.06 0.36 0.27 12 1 -0.01 0.05 0.03 -0.07 0.23 0.17 -0.08 0.24 0.19 13 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 0.11 -0.24 -0.09 14 1 0.01 0.01 0.00 0.09 0.14 -0.09 -0.11 -0.24 0.09 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 0.03 0.00 17 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 18 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 21 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 22 6 -0.06 -0.06 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 23 1 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4342 1453.8155 1464.4780 Red. masses -- 1.5893 2.5655 1.3329 Frc consts -- 1.8444 3.1947 1.6843 IR Inten -- 2.7756 81.0227 4.2189 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.09 -0.02 0.05 0.08 0.00 0.00 0.00 2 1 -0.21 0.05 0.30 0.04 0.03 -0.27 0.01 0.00 0.00 3 6 0.01 -0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 4 6 -0.01 -0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 5 6 -0.04 0.04 0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 6 1 0.21 0.05 -0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 7 6 -0.03 -0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 8 1 0.01 0.24 -0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 9 1 0.07 0.16 -0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 10 6 0.03 -0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 11 1 -0.01 0.24 0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 12 1 -0.07 0.16 0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 13 1 -0.20 0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 14 1 0.20 0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 15 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 16 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 17 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 0.70 0.00 18 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 20 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 21 1 0.01 0.00 0.01 0.39 -0.15 -0.17 -0.10 0.14 0.05 22 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 23 1 -0.01 0.00 -0.01 0.38 0.15 -0.17 0.10 0.14 -0.05 46 47 48 A A A Frequencies -- 1482.7945 1521.1320 1540.2707 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0667 1.3317 6.2176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.12 -0.01 0.01 0.01 0.02 -0.02 -0.02 2 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 -0.02 0.03 3 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 -0.02 0.06 0.02 4 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 -0.02 -0.06 0.02 5 6 -0.09 0.00 0.12 0.01 0.01 -0.01 0.02 0.02 -0.02 6 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 0.02 0.03 7 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 -0.01 0.04 0.05 8 1 0.01 0.09 -0.17 0.23 0.26 0.37 -0.23 -0.26 -0.34 9 1 0.06 0.05 -0.10 -0.36 0.25 0.21 0.35 -0.26 -0.18 10 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 -0.01 -0.04 0.05 11 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 -0.23 0.26 -0.34 12 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 0.35 0.26 -0.18 13 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 0.03 -0.05 -0.02 14 1 0.20 0.23 -0.18 0.02 0.06 -0.01 0.03 0.05 -0.02 15 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 0.08 17 1 -0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 0.02 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 21 1 -0.11 0.04 0.06 -0.01 0.01 0.00 0.06 -0.03 -0.05 22 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 23 1 -0.11 -0.04 0.06 0.01 0.01 0.00 0.06 0.03 -0.05 49 50 51 A A A Frequencies -- 1559.5611 1583.0294 1601.6615 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0908 7.1357 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 -0.06 0.00 0.00 0.00 -0.14 0.08 0.17 2 1 0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 0.10 -0.25 3 6 -0.07 0.22 0.05 0.00 0.00 0.00 0.15 -0.12 -0.16 4 6 -0.07 -0.22 0.05 0.00 0.00 0.00 -0.16 -0.12 0.16 5 6 0.05 0.08 -0.06 0.00 0.00 0.00 0.14 0.08 -0.17 6 1 0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 0.25 7 6 0.01 0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 8 1 0.14 0.07 0.37 0.03 0.04 0.03 -0.04 -0.01 -0.23 9 1 -0.28 0.09 0.22 -0.04 0.03 0.03 0.11 -0.06 -0.09 10 6 0.01 -0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 11 1 0.14 -0.07 0.37 0.03 -0.04 0.03 0.04 -0.01 0.23 12 1 -0.28 -0.08 0.22 -0.04 -0.03 0.03 -0.11 -0.06 0.09 13 1 0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 0.44 0.04 14 1 0.15 0.21 -0.10 0.00 0.00 0.00 0.09 0.45 -0.04 15 6 -0.01 0.00 0.01 0.06 0.00 -0.06 0.00 0.00 0.00 16 1 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 17 1 0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 6 0.00 0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 21 1 0.09 -0.06 -0.14 0.00 0.00 0.01 0.02 0.00 0.01 22 6 0.00 -0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 23 1 0.09 0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 52 53 54 A A A Frequencies -- 3017.3673 3020.9943 3036.3000 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6743 5.8095 IR Inten -- 20.5684 106.8205 72.4652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 6 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 8 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 9 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.02 0.45 0.21 0.46 10 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 11 1 -0.12 -0.04 0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 12 1 0.46 -0.22 0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.52 0.00 -0.12 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2280 3069.1584 3087.4327 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3348 7.6698 35.9450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 7 6 0.00 0.00 0.00 -0.06 0.02 0.01 -0.06 0.02 0.00 8 1 0.06 -0.02 -0.02 0.62 -0.24 -0.18 0.60 -0.24 -0.18 9 1 0.00 0.00 0.00 0.06 0.04 0.08 0.12 0.07 0.14 10 6 0.00 0.00 0.00 0.06 0.02 -0.01 -0.06 -0.02 0.00 11 1 0.06 0.02 -0.02 -0.63 -0.25 0.18 0.60 0.24 -0.18 12 1 0.00 0.00 0.00 -0.07 0.04 -0.08 0.12 -0.07 0.14 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 16 1 0.83 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 17 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4973 3159.2619 3171.8904 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9106 5.8042 49.5660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 2 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 3 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 4 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 5 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 6 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 9 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 12 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 13 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 14 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8105 3290.8770 3307.6196 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7647 0.0868 1.5905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 21 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.17 -0.43 0.52 22 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 23 1 0.00 0.00 0.00 -0.18 0.43 0.52 -0.18 0.44 0.53 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.862801782.116311902.47247 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 -0.00009 Z 0.01598 0.00009 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91006 1.01270 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.8 (Joules/Mol) 121.69737 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.32 194.41 248.86 287.59 (Kelvin) 351.50 400.54 531.84 730.66 776.20 853.09 857.00 1017.81 1072.89 1126.46 1168.28 1201.31 1208.83 1231.08 1260.07 1330.60 1364.66 1383.93 1384.80 1448.75 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.25 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.53 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.081 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431333D-73 -73.365188 -168.929587 Total V=0 0.691033D+16 15.839499 36.471794 Vib (Bot) 0.913219D-87 -87.039425 -200.415682 Vib (Bot) 1 0.208393D+01 0.318884 0.734256 Vib (Bot) 2 0.165687D+01 0.219288 0.504930 Vib (Bot) 3 0.150678D+01 0.178049 0.409972 Vib (Bot) 4 0.116400D+01 0.065954 0.151864 Vib (Bot) 5 0.997578D+00 -0.001053 -0.002424 Vib (Bot) 6 0.801008D+00 -0.096363 -0.221885 Vib (Bot) 7 0.691210D+00 -0.160390 -0.369311 Vib (Bot) 8 0.492640D+00 -0.307470 -0.707976 Vib (Bot) 9 0.321381D+00 -0.492980 -1.135128 Vib (Bot) 10 0.293817D+00 -0.531923 -1.224797 Vib (Bot) 11 0.253666D+00 -0.595738 -1.371737 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379097 Vib (V=0) 0.146306D+03 2.165262 4.985699 Vib (V=0) 1 0.264308D+01 0.422110 0.971943 Vib (V=0) 2 0.223067D+01 0.348435 0.802301 Vib (V=0) 3 0.208757D+01 0.319641 0.736000 Vib (V=0) 4 0.176685D+01 0.247199 0.569197 Vib (V=0) 5 0.161587D+01 0.208406 0.479873 Vib (V=0) 6 0.144425D+01 0.159643 0.367592 Vib (V=0) 7 0.135310D+01 0.131328 0.302395 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640705D+06 5.806658 13.370324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002236 0.000012265 0.000001951 2 1 0.000001505 0.000000395 -0.000006368 3 6 0.000009814 0.000009090 -0.000000938 4 6 -0.000012368 -0.000012300 -0.000006286 5 6 0.000025054 -0.000005399 -0.000005291 6 1 -0.000006014 0.000000996 -0.000001760 7 6 -0.000006231 -0.000006716 0.000007284 8 1 0.000010852 -0.000005416 -0.000007522 9 1 0.000003038 0.000000962 0.000001633 10 6 -0.000006859 0.000004831 0.000015999 11 1 0.000006848 0.000004753 -0.000009910 12 1 0.000003487 -0.000001543 0.000000704 13 1 0.000000533 0.000000447 -0.000001443 14 1 -0.000000406 -0.000001202 -0.000000403 15 6 -0.000042577 -0.000001298 -0.000038465 16 1 -0.000001170 -0.000001465 -0.000003227 17 1 -0.000010138 0.000000043 -0.000003901 18 8 0.000017573 -0.000050244 0.000015030 19 8 0.000009339 0.000048873 0.000018043 20 6 0.000017477 -0.000027128 0.000007284 21 1 -0.000002413 -0.000002044 0.000002809 22 6 -0.000022375 0.000030082 0.000020411 23 1 0.000007269 0.000002017 -0.000005635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050244 RMS 0.000014560 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043186 RMS 0.000005982 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03191 0.00087 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43945 Eigenvectors required to have negative eigenvalues: R4 R11 D97 D95 D88 1 0.56560 0.56516 -0.16959 0.16957 0.14499 D86 D96 D92 R26 D3 1 -0.14492 -0.11839 0.11837 -0.11437 -0.11055 Angle between quadratic step and forces= 80.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028103 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R2 2.62038 0.00000 0.00000 -0.00009 -0.00009 2.62030 R3 2.86319 0.00000 0.00000 -0.00002 -0.00002 2.86316 R4 4.37482 -0.00001 0.00000 0.00105 0.00105 4.37587 R5 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R6 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R7 2.62028 0.00001 0.00000 0.00001 0.00001 2.62029 R8 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R9 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R10 2.86311 0.00000 0.00000 0.00005 0.00005 2.86316 R11 4.37650 -0.00001 0.00000 -0.00058 -0.00058 4.37592 R12 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94449 0.00000 0.00000 0.00004 0.00004 2.94454 R15 4.44349 -0.00001 0.00000 -0.00233 -0.00233 4.44115 R16 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R17 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R18 4.44342 0.00000 0.00000 -0.00226 -0.00226 4.44116 R19 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R20 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R21 2.69199 -0.00004 0.00000 -0.00019 -0.00019 2.69179 R22 2.69193 -0.00004 0.00000 -0.00013 -0.00013 2.69179 R23 2.63214 -0.00001 0.00000 0.00006 0.00006 2.63220 R24 2.63232 -0.00002 0.00000 -0.00012 -0.00012 2.63220 R25 2.03577 0.00000 0.00000 -0.00002 -0.00002 2.03574 R26 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R27 2.03573 0.00000 0.00000 0.00002 0.00002 2.03574 A1 2.08083 0.00000 0.00000 -0.00001 -0.00001 2.08081 A2 2.01638 0.00000 0.00000 0.00006 0.00006 2.01644 A3 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A4 2.09859 0.00000 0.00000 0.00018 0.00018 2.09877 A5 1.72754 0.00000 0.00000 -0.00020 -0.00020 1.72734 A6 1.63607 0.00000 0.00000 -0.00028 -0.00028 1.63579 A7 2.06734 0.00000 0.00000 0.00007 0.00007 2.06741 A8 2.09942 0.00000 0.00000 -0.00003 -0.00003 2.09938 A9 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A10 2.06747 0.00000 0.00000 -0.00005 -0.00005 2.06741 A11 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A12 2.09936 0.00000 0.00000 0.00002 0.00002 2.09938 A13 2.08089 0.00000 0.00000 -0.00007 -0.00007 2.08081 A14 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A15 1.72720 0.00000 0.00000 0.00013 0.00013 1.72733 A16 2.01646 0.00000 0.00000 -0.00002 -0.00002 2.01644 A17 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A18 1.63570 0.00000 0.00000 0.00008 0.00008 1.63578 A19 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A20 1.87937 0.00000 0.00000 0.00009 0.00009 1.87947 A21 1.96754 0.00000 0.00000 -0.00002 -0.00002 1.96752 A22 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A23 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A24 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A25 2.15579 -0.00001 0.00000 -0.00011 -0.00011 2.15568 A26 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A27 1.91110 -0.00001 0.00000 -0.00010 -0.00010 1.91100 A28 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A29 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A30 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A31 1.84423 0.00000 0.00000 0.00004 0.00004 1.84427 A32 2.15590 -0.00001 0.00000 -0.00022 -0.00022 2.15568 A33 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A34 1.91612 0.00000 0.00000 0.00003 0.00003 1.91615 A35 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A36 1.91787 0.00000 0.00000 0.00001 0.00001 1.91789 A37 1.91793 0.00000 0.00000 -0.00004 -0.00004 1.91789 A38 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A39 1.05488 0.00001 0.00000 0.00065 0.00065 1.05553 A40 1.82359 0.00000 0.00000 0.00039 0.00039 1.82399 A41 1.82349 0.00000 0.00000 0.00049 0.00049 1.82398 A42 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A43 1.86548 0.00000 0.00000 -0.00004 -0.00004 1.86544 A44 1.86560 0.00001 0.00000 -0.00003 -0.00003 1.86557 A45 1.54445 0.00000 0.00000 -0.00031 -0.00031 1.54414 A46 1.86450 0.00000 0.00000 -0.00020 -0.00020 1.86430 A47 1.99444 0.00000 0.00000 0.00008 0.00008 1.99452 A48 1.90224 -0.00001 0.00000 0.00004 0.00004 1.90228 A49 2.21831 0.00000 0.00000 0.00022 0.00022 2.21853 A50 1.86551 0.00001 0.00000 0.00006 0.00006 1.86557 A51 1.86413 0.00000 0.00000 0.00016 0.00016 1.86429 A52 1.54389 0.00000 0.00000 0.00024 0.00024 1.54413 A53 1.90242 -0.00001 0.00000 -0.00014 -0.00014 1.90228 A54 1.99462 0.00000 0.00000 -0.00009 -0.00009 1.99452 A55 2.21859 0.00000 0.00000 -0.00006 -0.00006 2.21853 D1 -2.99647 0.00000 0.00000 0.00017 0.00017 -2.99630 D2 -0.09780 0.00000 0.00000 0.00026 0.00026 -0.09754 D3 0.60134 0.00000 0.00000 -0.00041 -0.00041 0.60093 D4 -2.78318 0.00000 0.00000 -0.00032 -0.00032 -2.78350 D5 -1.13883 0.00000 0.00000 0.00000 0.00000 -1.13884 D6 1.75983 0.00000 0.00000 0.00009 0.00009 1.75992 D7 0.83115 0.00000 0.00000 0.00002 0.00002 0.83117 D8 -1.16603 0.00000 0.00000 0.00002 0.00002 -1.16600 D9 3.01203 0.00000 0.00000 -0.00003 -0.00003 3.01200 D10 -2.75060 0.00000 0.00000 0.00056 0.00056 -2.75004 D11 1.53540 0.00000 0.00000 0.00056 0.00056 1.53596 D12 -0.56973 0.00000 0.00000 0.00051 0.00051 -0.56922 D13 -0.95883 0.00000 0.00000 0.00019 0.00019 -0.95864 D14 -2.95601 0.00000 0.00000 0.00019 0.00019 -2.95582 D15 1.22204 0.00000 0.00000 0.00014 0.00014 1.22219 D16 -1.13497 -0.00001 0.00000 -0.00017 -0.00017 -1.13514 D17 0.87122 0.00000 0.00000 -0.00019 -0.00019 0.87103 D18 3.11387 0.00000 0.00000 -0.00011 -0.00011 3.11376 D19 3.02090 0.00000 0.00000 -0.00009 -0.00009 3.02081 D20 -1.25610 0.00000 0.00000 -0.00011 -0.00011 -1.25621 D21 0.98655 0.00000 0.00000 -0.00003 -0.00003 0.98652 D22 0.90173 -0.00001 0.00000 -0.00018 -0.00018 0.90155 D23 2.90791 0.00000 0.00000 -0.00019 -0.00019 2.90771 D24 -1.13262 0.00000 0.00000 -0.00011 -0.00011 -1.13274 D25 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D26 2.89993 0.00000 0.00000 0.00009 0.00009 2.90002 D27 -2.90015 0.00000 0.00000 0.00013 0.00013 -2.90003 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.99618 0.00000 0.00000 0.00012 0.00012 2.99629 D30 -0.60082 0.00000 0.00000 -0.00010 -0.00010 -0.60092 D31 1.13875 0.00000 0.00000 0.00008 0.00008 1.13883 D32 0.09729 0.00000 0.00000 0.00025 0.00025 0.09753 D33 2.78347 0.00000 0.00000 0.00003 0.00003 2.78350 D34 -1.76015 0.00000 0.00000 0.00021 0.00021 -1.75993 D35 0.56899 0.00000 0.00000 0.00021 0.00021 0.56920 D36 2.74986 0.00000 0.00000 0.00016 0.00016 2.75002 D37 -1.53616 0.00000 0.00000 0.00018 0.00018 -1.53599 D38 -3.01199 0.00000 0.00000 -0.00001 -0.00001 -3.01200 D39 -0.83112 0.00000 0.00000 -0.00005 -0.00005 -0.83118 D40 1.16604 0.00000 0.00000 -0.00004 -0.00004 1.16600 D41 -1.22219 0.00000 0.00000 0.00001 0.00001 -1.22219 D42 0.95867 0.00000 0.00000 -0.00004 -0.00004 0.95864 D43 2.95584 0.00000 0.00000 -0.00003 -0.00003 2.95581 D44 -3.02079 0.00001 0.00000 -0.00001 -0.00001 -3.02080 D45 -0.98646 0.00000 0.00000 -0.00005 -0.00005 -0.98651 D46 1.25621 0.00000 0.00000 0.00001 0.00001 1.25622 D47 1.13511 0.00001 0.00000 0.00003 0.00003 1.13515 D48 -3.11374 0.00000 0.00000 -0.00001 -0.00001 -3.11375 D49 -0.87107 0.00000 0.00000 0.00005 0.00005 -0.87102 D50 -0.90158 0.00001 0.00000 0.00004 0.00004 -0.90154 D51 1.13275 0.00000 0.00000 -0.00001 -0.00001 1.13274 D52 -2.90776 0.00000 0.00000 0.00005 0.00005 -2.90771 D53 1.77044 0.00000 0.00000 0.00079 0.00079 1.77123 D54 -2.49309 0.00000 0.00000 0.00084 0.00084 -2.49224 D55 -0.42119 0.00000 0.00000 0.00087 0.00087 -0.42033 D56 0.00040 0.00000 0.00000 -0.00039 -0.00039 0.00001 D57 -2.15971 0.00001 0.00000 -0.00027 -0.00027 -2.15998 D58 2.08954 0.00000 0.00000 -0.00035 -0.00035 2.08919 D59 2.16052 -0.00001 0.00000 -0.00052 -0.00052 2.16000 D60 0.00042 0.00000 0.00000 -0.00040 -0.00040 0.00001 D61 -2.03352 0.00000 0.00000 -0.00048 -0.00048 -2.03400 D62 -2.08868 0.00000 0.00000 -0.00049 -0.00049 -2.08917 D63 2.03440 0.00000 0.00000 -0.00038 -0.00038 2.03402 D64 0.00047 0.00000 0.00000 -0.00045 -0.00045 0.00001 D65 0.45510 0.00000 0.00000 -0.00066 -0.00066 0.45443 D66 -1.26663 0.00000 0.00000 -0.00114 -0.00114 -1.26776 D67 -1.77105 0.00000 0.00000 -0.00020 -0.00020 -1.77125 D68 0.42056 0.00000 0.00000 -0.00026 -0.00026 0.42031 D69 2.49243 0.00000 0.00000 -0.00020 -0.00020 2.49222 D70 -0.45482 0.00000 0.00000 0.00039 0.00039 -0.45442 D71 1.26708 0.00000 0.00000 0.00070 0.00070 1.26778 D72 -2.59497 0.00000 0.00000 0.00045 0.00045 -2.59452 D73 2.59489 0.00000 0.00000 -0.00037 -0.00037 2.59452 D74 1.57606 0.00001 0.00000 0.00040 0.00040 1.57646 D75 0.48274 0.00000 0.00000 -0.00042 -0.00042 0.48232 D76 -0.48273 0.00000 0.00000 0.00041 0.00041 -0.48232 D77 -1.57605 -0.00001 0.00000 -0.00041 -0.00041 -1.57646 D78 2.24016 0.00000 0.00000 0.00076 0.00076 2.24092 D79 -1.92800 0.00000 0.00000 0.00080 0.00080 -1.92720 D80 0.15763 0.00000 0.00000 0.00076 0.00076 0.15839 D81 -2.24027 0.00000 0.00000 -0.00064 -0.00064 -2.24092 D82 1.92782 0.00000 0.00000 -0.00063 -0.00063 1.92720 D83 -0.15777 0.00000 0.00000 -0.00062 -0.00062 -0.15839 D84 1.91046 0.00000 0.00000 -0.00045 -0.00045 1.91000 D85 -0.09831 0.00000 0.00000 -0.00061 -0.00061 -0.09892 D86 -2.69562 0.00001 0.00000 -0.00018 -0.00018 -2.69580 D87 -1.91048 0.00000 0.00000 0.00047 0.00047 -1.91001 D88 2.69498 0.00000 0.00000 0.00081 0.00081 2.69579 D89 0.09868 0.00000 0.00000 0.00024 0.00024 0.09893 D90 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D91 2.00964 0.00001 0.00000 0.00011 0.00011 2.00975 D92 -1.76537 0.00000 0.00000 -0.00041 -0.00041 -1.76578 D93 -2.00990 0.00000 0.00000 0.00014 0.00014 -2.00976 D94 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D95 2.50794 -0.00001 0.00000 -0.00029 -0.00029 2.50765 D96 1.76624 0.00000 0.00000 -0.00045 -0.00045 1.76579 D97 -2.50728 0.00000 0.00000 -0.00036 -0.00036 -2.50764 D98 0.00089 -0.00001 0.00000 -0.00088 -0.00088 0.00001 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002080 0.001800 NO RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-3.370312D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d)|C9H12O2|JEF15|28-N ov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||ex2endoTSblyp2||0,1|C,-3.4563325134,-0.4585796582,0.0153679 486|H,-3.3539938271,-1.5387396489,-0.0787374322|C,-4.39886102,0.202043 9233,-0.7579415375|C,-4.3990045974,1.6098000308,-0.7576973025|C,-3.456 8830718,2.2704732943,0.0159691309|H,-3.3546122853,3.3506503263,-0.0779 776326|C,-3.0100636845,0.1267013807,1.3397241388|H,-2.0272515634,-0.27 77414014,1.6056234755|H,-3.699823155,-0.2362389857,2.1143601065|C,-3.0 100795492,1.6848600846,1.3399530152|H,-2.0271608872,2.0892613985,1.605 5627915|H,-3.699492643,2.0475512923,2.1150241959|H,-4.9643659139,-0.33 84028413,-1.514585558|H,-4.9646281778,2.1503787308,-1.5141657718|C,0.1 512998931,0.9057867965,0.2339341027|H,1.2279302973,0.9058104266,0.0183 56952|H,-0.0155824317,0.9057103282,1.3198453032|O,-0.4573888362,2.0538 682135,-0.3497733241|O,-0.4574347672,-0.2421125842,-0.3500075071|C,-1. 5408682135,0.211362698,-1.0989273489|H,-1.8205690273,-0.4383877867,-1. 9114100068|C,-1.5406512487,1.6005800992,-1.0988786049|H,-1.8208103168, 2.2507026829,-1.9108771345||Version=EM64W-G09RevD.01|State=1-A|HF=-500 .488669|RMSD=7.416e-009|RMSF=1.456e-005|ZeroPoint=0.1939371|Thermal=0. 2032579|Dipole=0.1114179,0.0001766,-0.1023626|DipoleDeriv=0.0978248,0. 0808656,-0.0373171,-0.0099356,0.1299639,0.0107049,-0.0895977,-0.146728 7,0.1431961,0.0528526,-0.0265484,-0.0130189,-0.0003914,-0.144331,-0.01 97758,-0.0005881,0.004292,0.0102002,-0.234466,-0.0748252,0.1496011,0.0 495445,-0.0185707,0.002719,0.1072062,0.2356687,-0.0451907,-0.2335825,0 .0747274,0.1494925,-0.0497773,-0.0180902,-0.0026162,0.1072681,-0.23544 24,-0.0452462,0.0971587,-0.0808867,-0.0371739,0.0104512,0.129816,-0.01 09125,-0.0893466,0.1465433,0.1431595,0.0527941,0.026528,-0.0130378,0.0 004518,-0.1443117,0.0197404,-0.0005795,-0.0042579,0.0102189,0.1513036, -0.0682452,0.0080949,0.0082714,-0.019555,-0.021963,-0.0352186,-0.02538 55,0.0751105,-0.0826641,0.0862628,-0.1036273,0.0425124,-0.0026781,0.00 44713,-0.0326538,0.0103017,0.0214304,-0.0268098,-0.0518014,0.0928742,- 0.0249416,0.0283022,0.0150295,0.0969731,0.1045968,-0.1271827,0.1512471 ,0.0682207,0.0080849,-0.008266,-0.0195721,0.0219305,-0.0354245,0.02534 79,0.0751691,-0.0826751,-0.0862463,-0.1036242,-0.0425395,-0.0026726,-0 .0044128,-0.0325881,-0.0102762,0.021457,-0.0267018,0.0517467,0.0928547 ,0.0248679,0.0283559,-0.015,0.0970322,-0.1046077,-0.1273696,0.0304256, -0.0307132,-0.0776457,-0.0582122,0.007168,-0.0578979,-0.1393751,-0.086 2666,-0.031828,0.0303473,0.0308075,-0.0776484,0.0583044,0.0071341,0.05 79179,-0.1393681,0.0862273,-0.031775,1.0968084,-0.0000029,0.1213936,-0 .0004042,0.5784632,0.0001065,0.457249,-0.0000255,0.6900574,-0.2967772, -0.0000028,0.0073701,0.0000446,0.0560211,-0.0000006,0.0330729,0.000006 5,0.0055799,-0.0125062,-0.000006,0.0656055,0.0000679,0.0024165,-0.0000 091,-0.0858318,0.0000118,-0.2019561,-1.1254128,-0.1982292,-0.2062095,- 0.084962,-0.5139032,0.1378977,-0.6109654,-0.0217633,-0.3965148,-1.1244 966,0.1982283,-0.2063622,0.0849838,-0.5137841,-0.1379058,-0.61013,0.02 16663,-0.3967742,0.7935626,-0.2515651,0.0905793,-0.5451415,0.1426573,0 .0120154,0.4956574,0.0834896,0.1007114,-0.0513276,0.0228781,-0.0004629 ,0.0118358,0.0721385,-0.0315999,0.0055513,-0.0679181,0.0034914,0.79441 76,0.251615,0.0906987,0.5449044,0.1429217,-0.0120152,0.4960152,-0.0833 056,0.1003882,-0.0513228,-0.0228073,-0.0005213,-0.0116689,0.0721104,0. 0315758,0.0056419,0.0678256,0.0036672|Polar=121.5881624,0.0004062,96.5 770839,5.1972915,0.0063595,85.6979622|PG=C01 [X(C9H12O2)]|NImag=1||0.2 7383105,-0.14214590,0.66541583,0.22260164,-0.00608837,0.44671467,-0.04 308871,0.02427874,-0.00930194,0.04073644,0.03237074,-0.32794187,-0.027 26690,-0.03357247,0.34653104,-0.00904744,-0.02584900,-0.05047041,0.010 37561,0.02913665,0.05159179,-0.17973645,0.10692907,-0.14341128,0.00180 672,-0.00149725,0.00014099,0.41280370,0.04691009,-0.17031723,0.0643261 6,0.02630009,-0.01107641,0.01744587,-0.01175043,0.65389763,-0.12172854 ,0.07586597,-0.18335567,0.00254734,-0.00302564,0.00361597,0.28951999,0 .04490124,0.45285357,0.01733867,0.02000764,0.00389501,-0.00052077,0.00 305076,-0.00451510,-0.07691794,0.01752492,-0.03526788,0.41277868,0.071 42060,-0.03646842,0.01851624,-0.00063152,0.00054079,0.00237758,-0.0174 5355,-0.31046967,-0.03239471,0.01162681,0.65397818,0.02118356,0.017478 45,0.00962394,-0.00777811,0.00083718,0.00246126,-0.03528286,0.03231629 ,-0.10137048,0.28956972,-0.04469318,0.45290229,-0.05357881,0.00662454, -0.00445817,0.00029255,-0.00001016,-0.00120164,0.01735086,-0.07139690, 0.02114640,-0.17971972,-0.04692953,-0.12179438,0.27388698,-0.00663700, -0.00526264,-0.00458526,-0.00154204,0.00047007,0.00140128,-0.01998957, -0.03648345,-0.01749282,-0.10691810,-0.17035222,-0.07594690,0.14203937 ,0.66549129,-0.00447609,0.00458363,-0.00507424,-0.00070763,-0.00032485 ,-0.00078232,0.00389236,-0.01854335,0.00961910,-0.14347033,-0.06440200 ,-0.18347557,0.22271276,0.00621137,0.44679891,0.00028932,0.00154127,-0 .00070916,-0.00024957,-0.00019099,0.00032359,-0.00051520,0.00063103,-0 .00777566,0.00181375,-0.02628629,0.00254260,-0.04308983,-0.02426204,-0 .00931414,0.04072051,0.00001092,0.00047051,0.00032626,0.00019090,0.000 00358,-0.00014056,-0.00305028,0.00054380,-0.00083987,0.00149538,-0.011 08174,0.00302375,-0.03234304,-0.32796085,0.02722236,0.03354705,0.34655 429,-0.00119902,-0.00140066,-0.00078026,0.00032341,0.00014049,0.000011 29,-0.00451770,-0.00237556,0.00245767,0.00013865,-0.01745969,0.0036126 3,-0.00905569,0.02581083,-0.05045901,0.01039493,-0.02909040,0.05157599 ,-0.07031878,-0.00929664,-0.03548351,0.00222705,0.00122211,0.00169194, -0.01192990,0.00020023,-0.02633770,-0.00633931,-0.00802549,-0.00045804 ,0.00667653,0.00976224,0.00461764,0.00079716,0.00056580,-0.00214531,0. 57780455,-0.00309612,-0.10692601,-0.03487857,-0.00811867,-0.00861037,- 0.02883224,-0.00225319,0.01864758,0.00982080,-0.00464375,-0.00501982,- 0.00199947,0.00532931,-0.01660041,0.01508941,0.00234657,0.00071820,-0. 00114443,-0.02449200,0.46053078,-0.04766830,-0.04207974,-0.16452720,0. 00064513,0.00144572,-0.00008411,-0.00819417,-0.00517044,-0.01847331,0. 00100524,-0.00211471,0.00173598,0.00052441,0.02850569,0.00423611,-0.00 108746,0.00159338,-0.00536201,-0.00736974,-0.03854779,0.50054661,-0.00 730630,0.00284910,-0.00347968,0.00041288,-0.00026151,-0.00035326,-0.00 035702,-0.00223696,-0.00106165,0.00016598,-0.00058459,0.00039246,0.000 30741,-0.00061489,0.00011189,-0.00011839,-0.00007215,0.00024036,-0.261 42934,0.08507382,-0.05509851,0.28522800,-0.01135577,0.00635754,-0.0000 5561,-0.00002986,0.00036915,0.00061365,-0.00069391,0.00102156,-0.00327 874,-0.00071433,-0.00115027,-0.00016296,0.00068152,-0.00326629,-0.0019 1241,0.00052287,-0.00056547,0.00099576,0.08422675,-0.08500039,0.021589 94,-0.08878068,0.09230646,-0.02813061,0.01253650,-0.01059823,0.0009187 1,-0.00016728,0.00074405,-0.00242383,-0.00391542,-0.00371812,0.0002779 6,-0.00088592,0.00032982,0.00069904,0.00082763,-0.00042462,-0.00017844 ,0.00014876,-0.00007904,-0.05109736,0.02210399,-0.06069182,0.05950780, -0.02216215,0.06927893,0.00632236,0.00409029,-0.00913484,0.00036279,0. 00021561,0.00066646,0.00070491,-0.00070424,-0.00118700,0.00042612,-0.0 0023339,0.00030978,-0.00051792,0.00058466,-0.00048314,0.00008883,0.000 03823,-0.00003694,-0.15244419,-0.05201767,0.11167762,-0.02117736,-0.00 924908,0.02230824,0.16282763,0.00606036,0.00509941,-0.00899232,-0.0000 1519,0.00012140,0.00066895,0.00099114,-0.00137504,-0.00039125,0.001095 14,0.00090879,0.00020816,-0.00195575,-0.00322952,-0.00227724,-0.000290 71,-0.00019691,0.00158960,-0.04974061,-0.07028758,0.05559365,0.0072341 6,0.00382023,-0.00847869,0.05504602,0.08345217,0.01218091,0.00736641,- 0.02764942,-0.00017493,-0.00043576,0.00061143,0.00220867,-0.00447602,0 .00126687,0.00116974,0.00264357,0.00111786,-0.00199396,-0.00032094,-0. 00026959,0.00020496,-0.00005279,-0.00009596,0.11506212,0.06017680,-0.1 6910941,-0.00421503,-0.00298168,0.00640189,-0.12320679,-0.05877232,0.1 8633714,0.00667861,-0.00974316,0.00461350,0.00079765,-0.00056400,-0.00 214181,-0.00634269,0.00802836,-0.00045532,-0.01192678,-0.00020455,-0.0 2633174,-0.07035842,0.00933098,-0.03552241,0.00222862,-0.00122292,0.00 168992,-0.07949054,-0.00027613,-0.00472087,0.00359857,0.02595167,-0.00 019357,0.00032758,-0.01878913,-0.00047617,0.57773587,-0.00532070,-0.01 658768,-0.01509820,-0.00234522,0.00071811,0.00114480,0.00464289,-0.005 02036,0.00199757,0.00224454,0.01865363,-0.00981598,0.00313448,-0.10695 998,0.03491258,0.00812737,-0.00861664,0.02882657,0.00027198,-0.1602968 3,0.00535247,-0.00196077,-0.01132039,-0.00079995,0.00242054,-0.0157412 5,-0.00085784,0.02450954,0.46051753,0.00052344,-0.02851468,0.00422333, -0.00108651,-0.00159168,-0.00536349,0.00100910,0.00210979,0.00173715,- 0.00819955,0.00518521,-0.01846852,-0.04770174,0.04209792,-0.16451780,0 .00064553,-0.00144667,-0.00007716,-0.00472812,-0.00537666,-0.07512760, 0.00206402,0.00664810,-0.00066326,-0.00098571,0.02079516,0.00120655,-0 .00738417,0.03850429,0.50060686,0.00030569,0.00061385,0.00011134,-0.00 011830,0.00007193,0.00024022,0.00016691,0.00058274,0.00039378,-0.00035 947,0.00224172,-0.00105899,-0.00731844,-0.00285382,-0.00348789,0.00041 377,0.00026139,-0.00035342,0.00359927,0.00195821,0.00206279,0.00198973 ,0.00001005,0.00019852,0.00076666,-0.00001228,-0.00049117,-0.26144785, -0.08506365,-0.05503336,0.28525469,-0.00068282,-0.00326211,0.00191004, -0.00052215,-0.00056494,-0.00099497,0.00071445,-0.00115037,0.00016161, 0.00069503,0.00102045,0.00327909,0.01136176,0.00636333,0.00005143,0.00 002929,0.00036916,-0.00061394,-0.02595349,-0.01131777,-0.00663350,-0.0 0001036,0.00185995,-0.00022526,-0.00052835,-0.00404087,-0.00049326,-0. 08421376,-0.08499426,-0.02155733,0.08876952,0.09229665,0.00069828,-0.0 0082900,-0.00042427,-0.00017877,-0.00014911,-0.00007938,0.00027904,0.0 0088542,0.00033066,-0.00242592,0.00391546,-0.00371341,-0.02812775,-0.0 1253234,-0.01059161,0.00091956,0.00016685,0.00074330,-0.00020133,0.000 79946,-0.00066699,0.00019795,0.00022416,0.00125124,-0.00006595,0.00057 046,-0.00000653,-0.05103670,-0.02207585,-0.06065726,0.05943708,0.02213 001,0.06924566,-0.00051868,-0.00058579,-0.00048485,0.00008887,-0.00003 827,-0.00003700,0.00042729,0.00023063,0.00031063,0.00070316,0.00070853 ,-0.00118415,0.00632891,-0.00409259,-0.00915263,0.00036296,-0.00021554 ,0.00066679,0.00032600,-0.00242187,-0.00098667,0.00076520,0.00052865,- 0.00006586,0.00233752,-0.00022838,-0.00063257,-0.15233309,0.05195506,0 .11167801,-0.02117281,0.00924264,0.02232297,0.16271069,0.00195747,-0.0 0323480,0.00227811,0.00029113,-0.00019659,-0.00159128,-0.00109529,0.00 091036,-0.00020818,-0.00099108,-0.00137894,0.00039079,-0.00606268,0.00 510053,0.00900424,0.00001557,0.00012132,-0.00066922,0.01877421,-0.0157 3531,-0.02081333,0.00001371,-0.00403578,-0.00057029,0.00022770,0.00140 407,-0.00086472,0.04967792,-0.07024766,-0.05557592,-0.00722989,0.00381 679,0.00848045,-0.05497366,0.08341114,-0.00199544,0.00032007,-0.000267 94,0.00020515,0.00005292,-0.00009631,0.00117029,-0.00264557,0.00111767 ,0.00220858,0.00448003,0.00126810,0.01216345,-0.00735569,-0.02765629,- 0.00017560,0.00043590,0.00061125,-0.00046987,0.00085194,0.00120209,-0. 00049092,0.00049045,-0.00000792,-0.00063228,0.00086341,0.00227188,0.11 506282,-0.06016267,-0.16923541,-0.00420381,0.00297606,0.00639672,-0.12 320674,0.05876222,0.18647537,-0.00332833,-0.01240533,-0.01709324,-0.00 203290,-0.00054681,0.00254330,-0.12016066,-0.06387665,-0.11013986,0.00 259347,-0.00199792,0.00158327,0.00586249,0.00081797,-0.00290147,0.0003 3410,0.00000976,-0.00021014,0.00181074,0.00400418,-0.00098098,0.000177 71,-0.00004512,-0.00043165,-0.00043993,-0.00032559,-0.00083584,-0.0005 7726,0.00006797,0.00073910,-0.00002784,0.00005893,-0.00004277,0.000039 49,-0.00010124,0.00013325,0.11980543,0.00761131,0.01070135,0.01376977, -0.00094494,0.00088115,0.00022103,-0.06682572,-0.12569483,-0.09767641, -0.01859359,-0.01143144,-0.02360036,0.00193478,-0.00566056,0.00145608, -0.00161737,-0.00064075,-0.00074282,0.00319095,-0.00087132,0.00069033, 0.00040198,0.00028881,0.00090456,-0.00010777,-0.00008858,-0.00018612,0 .00026080,-0.00026342,0.00035515,-0.00008100,0.00011375,-0.00007783,-0 .00001539,0.00005193,-0.00000553,0.07426128,0.13124546,-0.00958795,-0. 00960976,-0.00977533,0.00317624,0.00105771,-0.00130627,-0.11252839,-0. 10129414,-0.17887735,0.00049334,0.00447030,0.00195048,-0.00297988,-0.0 0022017,0.00319340,-0.00017970,0.00017853,0.00021860,-0.00660857,0.000 47139,0.00179887,-0.00064783,-0.00060275,-0.00158611,0.00055625,0.0004 4394,0.00075589,0.00061399,0.00080138,-0.00027848,0.00002242,-0.000117 41,0.00007033,-0.00001555,-0.00003561,-0.00015369,0.12423296,0.1046965 6,0.18561510,0.00586725,-0.00081362,-0.00290263,0.00033289,-0.00000936 ,-0.00021026,0.00259020,0.00200415,0.00157626,-0.12019370,0.06390873,- 0.11013246,-0.00332856,0.01240749,-0.01708130,-0.00203409,0.00054619,0 .00254402,-0.00057761,-0.00006855,0.00073894,-0.00002808,-0.00005909,- 0.00004285,0.00003929,0.00010115,0.00013330,0.00181776,-0.00400331,-0. 00098561,0.00017772,0.00004453,-0.00043002,-0.00044112,0.00032624,-0.0 0083671,-0.00188191,0.00009834,0.00204738,0.11983537,-0.00193229,-0.00 566151,-0.00145858,0.00161826,-0.00064047,0.00074208,0.01859853,-0.011 43332,0.02359509,0.06686313,-0.12573183,0.09766510,-0.00761347,0.01070 418,-0.01376941,0.00094257,0.00088194,-0.00021990,-0.00026132,-0.00026 308,-0.00035494,0.00008099,0.00011376,0.00007782,0.00001544,0.00005193 ,0.00000562,-0.00318683,-0.00087313,-0.00069133,-0.00040192,0.00028876 ,-0.00090358,0.00010741,-0.00008821,0.00018531,-0.00009977,0.00127225, -0.00046423,-0.07430351,0.13128233,-0.00298259,0.00021645,0.00319301,- 0.00017848,-0.00017895,0.00021866,0.00049929,-0.00447508,0.00195796,-0 .11251092,0.10127908,-0.17880895,-0.00959852,0.00961650,-0.00978508,0. 00317733,-0.00105723,-0.00130717,0.00061431,-0.00080101,-0.00027834,0. 00002261,0.00011760,0.00007049,-0.00001536,0.00003566,-0.00015377,-0.0 0661105,-0.00047479,0.00180216,-0.00064854,0.00060335,-0.00158692,0.00 055682,-0.00044432,0.00075589,0.00204654,0.00046503,-0.00058031,0.1242 2365,-0.10467931,0.18554737,-0.00090176,-0.00030689,-0.00025509,0.0001 4114,0.00009198,-0.00017653,-0.00003167,0.00034477,0.00002029,-0.00003 374,-0.00034426,0.00001926,-0.00089935,0.00030546,-0.00025523,0.000141 25,-0.00009209,-0.00017652,0.00005523,-0.00027287,0.00026586,-0.001380 78,-0.00010660,0.00124644,0.00012986,0.00003441,-0.00023692,0.00005599 ,0.00027272,0.00026575,-0.00138201,0.00010771,0.00124783,0.00012993,-0 .00003424,-0.00023705,0.00007328,0.00009069,0.00010129,0.00007347,-0.0 0009079,0.00010127,0.64588809,0.00113347,0.00019084,-0.00149104,-0.000 26099,-0.00021418,-0.00008707,-0.00380419,-0.00139420,-0.00018283,0.00 380150,-0.00139432,0.00018134,-0.00113182,0.00019109,0.00149048,0.0002 6031,-0.00021345,0.00008777,-0.00023489,0.00082606,-0.00000458,-0.0009 3883,-0.00027970,0.00189177,0.00024244,-0.00036633,0.00001384,0.000233 06,0.00082673,0.00000387,0.00094052,-0.00027915,-0.00189119,-0.0002419 1,-0.00036617,-0.00001381,0.00016526,-0.00003275,0.00010312,-0.0001651 3,-0.00003241,-0.00010311,0.00000994,0.36009334,-0.00146247,-0.0003103 7,0.00173182,0.00000880,-0.00004327,-0.00046639,0.00142233,-0.00126018 ,-0.00014281,0.00141835,0.00126148,-0.00014229,-0.00146114,0.00030631, 0.00172990,0.00000937,0.00004313,-0.00046655,0.00243281,-0.00051377,0. 00084253,0.00006945,0.00204874,0.00013231,-0.00075528,-0.00003320,-0.0 0057580,0.00243367,0.00051398,0.00084207,0.00006829,-0.00204887,0.0001 3242,-0.00075521,0.00003336,-0.00057568,-0.00005432,0.00014956,-0.0000 5406,-0.00005405,-0.00014968,-0.00005414,-0.00572687,-0.00000667,0.615 73051,0.00068496,0.00023232,-0.00045476,-0.00000061,-0.00004341,0.0000 3653,-0.00060132,0.00049057,-0.00000590,-0.00060009,-0.00049092,-0.000 00617,0.00068383,-0.00023127,-0.00045413,-0.00000066,0.00004340,0.0000 3651,-0.00002566,-0.00001122,0.00007869,0.00006477,0.00001187,-0.00013 274,-0.00008887,0.00002764,0.00011506,-0.00002552,0.00001117,0.0000786 7,0.00006459,-0.00001182,-0.00013274,-0.00008885,-0.00002769,0.0001151 4,-0.00004580,-0.00001953,-0.00002461,-0.00004583,0.00001956,-0.000024 62,-0.28957373,-0.00000479,0.06171883,0.31618013,-0.00050188,-0.000027 77,-0.00008381,0.00004023,0.00000994,-0.00001277,0.00049394,0.00020310 ,0.00011698,-0.00049382,0.00020277,-0.00011681,0.00050151,-0.00002808, 0.00008394,-0.00004011,0.00000984,0.00001264,0.00011083,0.00003408,-0. 00010109,0.00002282,0.00000251,-0.00010231,0.00000896,0.00001533,-0.00 000752,-0.00011057,0.00003401,0.00010127,-0.00002302,0.00000231,0.0001 0220,-0.00000906,0.00001534,0.00000751,-0.00000788,-0.00000715,-0.0000 3038,0.00000785,-0.00000722,0.00003035,-0.00000725,-0.05089586,0.00000 231,0.00000494,0.05898123,0.00054778,0.00000923,-0.00030498,-0.0000055 8,0.00001149,0.00009074,-0.00050164,0.00060006,-0.00001698,-0.00050086 ,-0.00060032,-0.00001728,0.00054720,-0.00000848,-0.00030417,-0.0000056 3,-0.00001153,0.00009075,-0.00048635,0.00012136,-0.00023982,0.00018404 ,-0.00045435,0.00003053,0.00025341,-0.00001394,0.00010058,-0.00048665, -0.00012140,-0.00023975,0.00018447,0.00045435,0.00003038,0.00025343,0. 00001393,0.00010048,0.00001546,-0.00001388,0.00003326,0.00001541,0.000 01389,0.00003329,0.06875187,0.00000055,-0.07682336,-0.05598236,-0.0000 0044,0.07276281,-0.00011913,-0.00006627,-0.00051272,0.00004167,0.00005 910,0.00001755,0.00015261,-0.00038349,0.00033514,0.00015278,0.00038346 ,0.00033543,-0.00011951,0.00006654,-0.00051308,0.00004170,-0.00005908, 0.00001754,-0.00047125,0.00009089,0.00019562,-0.00039744,-0.00053913,0 .00009157,0.00000028,0.00008847,0.00011794,-0.00047061,-0.00009079,0.0 0019623,-0.00039854,0.00053903,0.00009179,0.00000021,-0.00008850,0.000 11788,0.00000668,-0.00000964,0.00003264,0.00000670,0.00000961,0.000032 58,-0.07319954,-0.00000664,0.05858390,-0.00492598,-0.00000286,0.031790 95,0.06933587,-0.00004338,-0.00020904,-0.00004192,0.00001246,0.0000260 0,-0.00001010,0.00052908,0.00015519,0.00020656,-0.00052848,0.00015536, -0.00020632,0.00004319,-0.00020913,0.00004221,-0.00001239,0.00002589,0 .00001001,-0.00053261,0.00022973,-0.00004366,-0.00021019,-0.00036185,- 0.00004510,0.00007579,-0.00000697,0.00012415,0.00053252,0.00022972,0.0 0004338,0.00021046,-0.00036191,0.00004523,-0.00007586,-0.00000684,-0.0 0012412,-0.00003483,-0.00000829,0.00002423,0.00003482,-0.00000832,-0.0 0002423,-0.00000407,-0.04508694,0.00001656,-0.00000014,0.00692348,0.00 000070,0.00000382,0.06222948,0.00086646,0.00010640,-0.00008378,-0.0000 4742,0.00000666,0.00016310,-0.00048378,0.00078683,-0.00021376,-0.00048 247,-0.00078720,-0.00021390,0.00086550,-0.00010529,-0.00008300,-0.0000 4754,-0.00000666,0.00016314,-0.00080372,0.00015066,-0.00046804,0.00039 750,-0.00065915,0.00008378,0.00046209,-0.00004832,0.00021763,-0.000804 37,-0.00015083,-0.00046800,0.00039827,0.00065949,0.00008437,0.00046211 ,0.00004827,0.00021746,0.00004379,-0.00002670,0.00003812,0.00004363,0. 00002674,0.00003822,0.05054492,0.00001936,-0.28839751,0.00373932,0.000 00116,-0.00618490,-0.04487656,-0.00001832,0.31741535,-0.00190394,0.002 31899,-0.00291482,0.00012299,-0.00014086,0.00014410,-0.00617442,-0.003 27062,0.00151013,0.00217639,-0.00107936,0.00214710,-0.00989093,-0.0023 3760,-0.00188091,0.00006914,0.00094210,0.00024918,-0.00098481,-0.00015 919,-0.00038286,0.00054905,-0.00066392,0.00062247,0.00029833,-0.000099 98,0.00052047,-0.00222257,-0.00070613,-0.00376344,0.00102243,0.0007086 9,0.00013730,0.00112050,0.00034722,0.00015597,0.00034462,-0.00010425,- 0.00007963,-0.00017993,0.00025358,-0.00031630,-0.10545898,0.02333598,- 0.03221832,-0.00987629,0.03415067,-0.02064189,0.00495666,0.01063031,-0 .00727508,0.29142142,0.00478034,-0.00008969,-0.00103887,-0.00011025,0. 00027155,0.00031264,-0.00116039,0.00297856,-0.00158697,-0.00183120,-0. 00251247,-0.00203693,0.00521193,0.00129486,-0.00105427,-0.00118334,0.0 0075552,0.00062492,0.00008523,-0.00059307,0.00054894,-0.00001660,0.000 15392,-0.00028994,-0.00019879,0.00039955,0.00033214,-0.00090972,0.0000 2125,-0.00012328,0.00034618,-0.00034426,0.00138034,0.00042460,0.000005 68,0.00038236,-0.00037462,0.00000117,0.00024158,-0.00041686,0.00005797 ,0.00018877,0.01469099,-0.13631051,0.02259834,0.01163998,-0.00349903,0 .00482982,0.00600671,-0.00881983,0.01403692,0.02632043,0.35021082,0.00 473249,0.00110555,-0.00172904,-0.00004672,0.00013963,0.00035513,-0.003 84687,0.00174076,-0.00144774,0.00096414,-0.00198260,0.00043742,0.00351 114,0.00042150,-0.00183387,-0.00040909,0.00039291,0.00050274,-0.001404 99,-0.00009759,0.00028220,0.00046161,-0.00061960,0.00030791,0.00010013 ,0.00029439,0.00055656,-0.00207229,-0.00052019,-0.00107403,0.00148022, 0.00100040,0.00160897,0.00096515,-0.00037899,0.00168913,0.00000697,-0. 00008222,0.00017877,-0.00012962,0.00005903,0.00003502,-0.02825038,0.03 888678,-0.10106214,-0.00657894,0.00691374,0.00638318,-0.02261527,0.034 30665,-0.01144947,0.17853966,-0.01649955,0.21025117,-0.00990190,0.0023 4728,-0.00188961,0.00007143,-0.00094164,0.00024717,0.00217008,0.001074 43,0.00215044,-0.00616513,0.00326595,0.00151142,-0.00190397,-0.0023151 5,-0.00291144,0.00012271,0.00014036,0.00014386,-0.00221483,0.00070798, -0.00375901,0.00101790,-0.00070775,0.00013730,0.00111884,-0.00034720,0 .00015556,-0.00098521,0.00015855,-0.00038303,0.00054941,0.00066321,0.0 0062073,0.00029819,0.00009991,0.00052076,-0.00017981,-0.00025279,-0.00 031641,0.00034434,0.00010406,-0.00007987,-0.10547783,-0.02335012,-0.03 224110,-0.00987754,-0.03414509,-0.02064879,0.00495883,-0.01062933,-0.0 0727743,0.02305684,-0.01476263,0.01420722,0.29137601,-0.00521741,0.001 29183,0.00105413,0.00118401,0.00075657,-0.00062502,0.00183442,-0.00251 111,0.00203782,0.00115656,0.00297767,0.00158693,-0.00477374,-0.0000922 3,0.00103671,0.00011009,0.00027138,-0.00031235,0.00091021,0.00002169,0 .00012312,-0.00034680,-0.00034357,-0.00138038,-0.00042445,0.00000602,- 0.00038235,-0.00008587,-0.00059281,-0.00054893,0.00001729,0.00015421,0 .00028978,0.00019864,0.00039956,-0.00033218,0.00041672,0.00005799,-0.0 0018903,0.00037458,0.00000137,-0.00024138,-0.01469849,-0.13631510,-0.0 2262383,-0.01163927,-0.00349515,-0.00482981,-0.00600177,-0.00881171,-0 .01403920,0.01476295,-0.05882521,0.01053834,-0.02631444,0.35020719,0.0 0351684,-0.00041558,-0.00182733,-0.00040841,-0.00039268,0.00050180,0.0 0095969,0.00198274,0.00043602,-0.00383769,-0.00174224,-0.00144584,0.00 472593,-0.00109992,-0.00172562,-0.00004672,-0.00013977,0.00035461,-0.0 0207405,0.00051924,-0.00107418,0.00147976,-0.00100062,0.00160696,0.000 96419,0.00037780,0.00168859,-0.00140437,0.00009638,0.00028378,0.000460 63,0.00061878,0.00030672,0.00009986,-0.00029433,0.00055663,-0.00012910 ,-0.00005866,0.00003527,0.00000645,0.00008191,0.00017878,-0.02826832,- 0.03892723,-0.10108510,-0.00658309,-0.00691576,0.00638191,-0.02261678, -0.03430221,-0.01145732,0.01419930,-0.01054181,0.00765390,0.17848638,0 .01656764,0.21022465,0.05390942,0.00712911,-0.00761650,-0.00082659,0.0 0082648,0.00069332,-0.03278548,0.03207639,-0.01222942,-0.00743922,-0.0 2866671,-0.00958340,0.02559666,0.00548867,0.00159363,-0.00136589,-0.00 026846,0.00095645,-0.00515693,-0.00189855,0.01219579,-0.00185300,0.000 64033,-0.00333833,-0.00105720,0.00081648,-0.00026088,-0.00254816,-0.00 025233,0.00145746,-0.00041640,-0.00046437,-0.00052588,-0.00010029,-0.0 0027629,0.00050291,-0.00145623,0.00044197,0.00151487,-0.00120486,-0.00 047262,0.00079592,-0.03263237,-0.04887206,-0.02236237,-0.00056955,0.00 162817,-0.00125686,0.00084869,0.00749521,0.00256619,-0.03844171,-0.024 16262,-0.03676549,-0.13854709,0.04256395,-0.08091420,0.27890262,0.0708 3897,-0.01098581,-0.00964130,-0.00764724,-0.00153132,0.00571410,-0.025 00774,0.04200396,-0.02131990,-0.01828805,-0.04381877,-0.01884029,0.063 61631,-0.00388668,-0.00594308,-0.00183029,0.00009463,0.00183760,-0.007 98105,0.00040138,0.00446639,0.00021447,-0.00036596,-0.00002923,0.00042 871,0.00101501,0.00192003,-0.00744467,0.00040988,0.00412709,-0.0000367 8,0.00048600,-0.00049778,-0.00001801,-0.00104529,0.00305108,-0.0026183 8,0.00020367,0.00197901,-0.00269309,-0.00020377,0.00181213,-0.02024050 ,0.00864827,-0.01342434,-0.00077839,-0.00420003,-0.00131669,-0.0013101 9,-0.00379467,-0.00232623,-0.02289234,-0.04298786,-0.02890536,0.075912 20,-0.10975066,0.03221868,-0.01616733,0.67731729,-0.03592472,-0.006880 10,-0.00456431,0.00069983,-0.00027875,-0.00078886,0.01136641,-0.016288 86,0.00612564,0.00408814,0.01701782,0.00850694,-0.01791108,-0.00383567 ,0.00012506,0.00123012,-0.00041446,-0.00115541,0.01282224,0.00242352,- 0.01403102,0.00087137,0.00066684,-0.00230532,-0.00058668,-0.00185974,- 0.00379118,0.00354492,0.00031737,-0.00108373,-0.00047611,-0.00061523,0 .00010082,-0.00027193,0.00061183,-0.00095841,0.00074525,-0.00035125,-0 .00097201,0.00096194,-0.00001682,-0.00059801,-0.02973696,-0.02304127,- 0.02467853,0.00207919,0.00391048,-0.00099089,-0.00003838,-0.00141039,0 .00076407,-0.02452742,-0.01416604,-0.00323791,-0.09579558,0.00726378,- 0.10020069,0.23703104,0.19406214,0.43846812,-0.01381594,0.00235539,0.0 0701718,0.00065120,-0.00032048,-0.00025891,0.00272408,-0.00626295,0.00 525823,0.00208104,0.00515942,0.00098466,-0.00627986,0.00045890,0.00027 106,0.00011909,0.00003938,-0.00013621,0.00004127,-0.00028684,0.0000024 2,0.00011878,-0.00003129,0.00046173,0.00008057,0.00007729,0.00038301,0 .00058951,-0.00025404,-0.00059997,0.00006849,0.00006208,0.00009203,-0. 00000539,0.00004271,-0.00022869,0.00006020,-0.00006487,-0.00046307,0.0 0022601,0.00012722,-0.00015460,-0.00154219,0.00483155,-0.00435209,-0.0 0038173,-0.00096116,-0.00038620,-0.00062467,-0.00122291,-0.00042918,0. 00372959,0.00095925,-0.00068615,-0.01511140,-0.01723317,-0.02117560,-0 .04294444,-0.02827349,-0.06766581,0.06751437,-0.00488010,0.00197584,0. 00269535,0.00021517,0.00003640,0.00001635,0.00192471,-0.00177777,0.001 45462,0.00039271,0.00215679,0.00058871,-0.00238977,-0.00061146,0.00011 730,0.00022282,-0.00005544,-0.00018747,-0.00011967,-0.00020182,0.00003 079,0.00010778,-0.00003706,0.00008885,0.00004405,0.00003780,0.00020442 ,0.00013257,-0.00010119,-0.00005196,0.00000085,-0.00005369,0.00002790, -0.00000702,0.00004583,-0.00009558,0.00012346,0.00010962,-0.00016402,0 .00018306,-0.00002548,-0.00007184,0.00220345,-0.00312742,0.00217217,-0 .00013650,-0.00003573,0.00005332,0.00018927,0.00075466,0.00025984,0.00 002290,-0.00332708,-0.00162290,0.00643425,0.01092818,0.01284668,-0.043 40387,-0.17083748,-0.15455616,0.04879347,0.17176156,0.01012479,-0.0009 0817,-0.00424004,-0.00006306,0.00062949,0.00005483,-0.00402643,0.00509 069,-0.00095959,-0.00134758,-0.00527513,-0.00144884,0.00514671,0.00053 334,0.00005707,-0.00015331,0.00001856,0.00017335,-0.00045708,0.0001327 7,0.00019942,-0.00011615,-0.00006917,-0.00023506,0.00001690,-0.0000070 0,-0.00014369,-0.00066084,0.00015614,0.00037369,-0.00006176,0.00005151 ,-0.00002795,0.00004666,-0.00004433,0.00022096,0.00002607,0.00011428,0 .00015702,-0.00025713,0.00001773,0.00013579,0.00024895,0.00268830,-0.0 0097143,0.00015204,0.00039418,0.00003818,-0.00037316,-0.00079074,-0.00 046551,-0.00109553,0.00186072,0.00229333,-0.00724780,-0.00728766,-0.01 044128,-0.08335092,-0.16147698,-0.21329990,0.08012416,0.15520088,0.222 79096,0.02557303,-0.00549358,0.00159176,-0.00136809,0.00026781,0.00095 750,-0.00742733,0.02864221,-0.00956057,-0.03273137,-0.03204905,-0.0122 2904,0.05382801,-0.00711440,-0.00759092,-0.00081925,-0.00082783,0.0006 8728,-0.00254413,0.00025154,0.00145555,-0.00041688,0.00046497,-0.00052 684,-0.00010071,0.00027521,0.00050117,-0.00514572,0.00189433,0.0121939 8,-0.00185698,-0.00064097,-0.00333902,-0.00105919,-0.00081632,-0.00026 097,-0.00120354,0.00047183,0.00079474,-0.00145562,-0.00044312,0.001513 31,-0.03263346,0.04888717,-0.02237189,-0.00056831,-0.00162842,-0.00125 505,0.00084841,-0.00749563,0.00256643,-0.13862353,-0.04257729,-0.08100 353,-0.03844827,0.02416716,-0.03675280,-0.05385590,-0.05631043,-0.0033 7239,0.00393141,-0.00950104,0.00223800,0.27909736,-0.06367160,-0.00391 855,0.00596222,0.00183231,0.00009581,-0.00183925,0.01831726,-0.0438135 2,0.01882677,0.02496943,0.04199373,0.02132025,-0.07074953,-0.01098676, 0.00961388,0.00763149,-0.00152467,-0.00570324,0.00744963,0.00041520,-0 .00412876,0.00003661,0.00048641,0.00050029,0.00001844,-0.00104431,-0.0 0305122,0.00797508,0.00040661,-0.00446278,-0.00021419,-0.00036492,0.00 002829,-0.00042858,0.00101529,-0.00192026,0.00269156,-0.00020265,-0.00 181205,0.00261916,0.00020483,-0.00197781,0.02025154,0.00865986,0.01344 297,0.00077695,-0.00420286,0.00131546,0.00131061,-0.00379866,0.0023248 8,-0.07590342,-0.10977782,-0.03224868,0.02287759,-0.04300826,0.0288958 9,0.05629473,-0.32942483,-0.02247612,-0.00854709,-0.00776163,0.0098970 4,0.01605055,0.67757507,-0.01792412,0.00382828,0.00013084,0.00123120,0 .00041565,-0.00115626,0.00409833,-0.01701675,0.00850341,0.01135209,0.0 1628335,0.00612191,-0.03588074,0.00686415,-0.00454326,0.00069663,0.000 27916,-0.00078698,0.00354557,-0.00031362,-0.00108338,-0.00047587,0.000 61539,0.00009987,-0.00027167,-0.00061151,-0.00095857,0.01280204,-0.002 41360,-0.01402255,0.00087371,-0.00066555,-0.00231142,-0.00058598,0.001 86056,-0.00378877,0.00096057,0.00001725,-0.00059720,0.00074626,0.00035 167,-0.00097111,-0.02973894,0.02307041,-0.02467478,0.00207759,-0.00391 190,-0.00099210,-0.00003779,0.00140655,0.00076510,-0.09588443,-0.00729 948,-0.10025985,-0.02453498,0.01415711,-0.00324952,-0.00333488,0.02242 304,-0.08796289,0.00085419,-0.01993472,0.00653021,0.23720097,-0.193995 31,0.43831588,-0.00628164,-0.00046040,0.00027237,0.00011926,-0.0000393 0,-0.00013633,0.00208271,-0.00515839,0.00098087,0.00271721,0.00626189, 0.00526007,-0.01380889,-0.00235378,0.00700340,0.00064996,0.00032053,-0 .00025795,0.00058948,0.00025411,-0.00059950,0.00006861,-0.00006215,0.0 0009229,-0.00000539,-0.00004264,-0.00022865,0.00004426,0.00028580,-0.0 0000009,0.00011927,0.00003122,0.00046231,0.00008050,-0.00007692,0.0003 8187,0.00022599,-0.00012708,-0.00015453,0.00006031,0.00006528,-0.00046 275,-0.00154082,-0.00482982,-0.00435070,-0.00038192,0.00096121,-0.0003 8616,-0.00062442,0.00122217,-0.00042868,-0.01511084,0.01723867,-0.0211 5939,0.00372840,-0.00096118,-0.00068789,0.00394392,0.00852731,0.000866 62,-0.00122998,-0.00055256,0.00108644,-0.04301992,0.02841147,-0.067769 74,0.06757394,0.00239069,-0.00061002,-0.00011751,-0.00022274,-0.000055 41,0.00018729,-0.00039396,0.00215555,-0.00058773,-0.00192115,-0.001778 30,-0.00145683,0.00487770,0.00197492,-0.00268901,-0.00021477,0.0000358 7,-0.00001649,-0.00013239,-0.00010093,0.00005213,-0.00000110,-0.000053 57,-0.00002827,0.00000688,0.00004565,0.00009554,0.00011880,-0.00020185 ,-0.00003001,-0.00010818,-0.00003710,-0.00008932,-0.00004421,0.0000377 6,-0.00020383,-0.00018296,-0.00002542,0.00007181,-0.00012376,0.0001094 4,0.00016412,-0.00220561,-0.00312771,-0.00217474,0.00013654,-0.0000350 4,-0.00005333,-0.00018916,0.00075467,-0.00025929,-0.00643615,0.0109359 8,-0.01284200,-0.00001963,-0.00332783,0.00162506,0.00950370,-0.0077469 7,0.01991709,0.00055163,0.00014659,-0.00092644,0.04352529,-0.17102337, 0.15458987,-0.04891546,0.17192709,0.00515113,-0.00053152,0.00005482,-0 .00015385,-0.00001874,0.00017373,-0.00134954,0.00527554,-0.00144587,-0 .00402268,-0.00509240,-0.00096355,0.01012214,0.00090695,-0.00423352,-0 .00006218,-0.00062961,0.00005421,-0.00066089,-0.00015619,0.00037341,-0 .00006191,-0.00005143,-0.00002829,0.00004656,0.00004436,0.00022104,-0. 00045853,-0.00013224,0.00020146,-0.00011669,0.00006921,-0.00023581,0.0 0001670,0.00000678,-0.00014320,-0.00025716,-0.00001782,0.00013572,0.00 002539,-0.00011421,0.00015716,0.00024508,-0.00268879,-0.00097099,0.000 15248,-0.00039396,0.00003814,-0.00037300,0.00079088,-0.00046516,-0.007 24505,0.00729963,-0.01044140,-0.00109578,-0.00186324,0.00229728,0.0022 3156,-0.00989010,0.00652843,0.00108781,0.00092746,-0.00079152,-0.08343 767,0.16148755,-0.21310858,0.08021610,-0.15522812,0.22259248||0.000002 24,-0.00001227,-0.00000195,-0.00000150,-0.00000040,0.00000637,-0.00000 981,-0.00000909,0.00000094,0.00001237,0.00001230,0.00000629,-0.0000250 5,0.00000540,0.00000529,0.00000601,-0.00000100,0.00000176,0.00000623,0 .00000672,-0.00000728,-0.00001085,0.00000542,0.00000752,-0.00000304,-0 .00000096,-0.00000163,0.00000686,-0.00000483,-0.00001600,-0.00000685,- 0.00000475,0.00000991,-0.00000349,0.00000154,-0.00000070,-0.00000053,- 0.00000045,0.00000144,0.00000041,0.00000120,0.00000040,0.00004258,0.00 000130,0.00003846,0.00000117,0.00000146,0.00000323,0.00001014,-0.00000 004,0.00000390,-0.00001757,0.00005024,-0.00001503,-0.00000934,-0.00004 887,-0.00001804,-0.00001748,0.00002713,-0.00000728,0.00000241,0.000002 04,-0.00000281,0.00002237,-0.00003008,-0.00002041,-0.00000727,-0.00000 202,0.00000564|||@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 9 minutes 56.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 13:53:23 2017.