Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10084. 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 22-Jan-2018 ****************************************** %chk=H:\Transition structures\Exercise_2_exo_TS_B3YLP_CPYX.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.86916 -0.18692 0. C -0.94043 -0.83976 0.80316 C -0.93864 1.86988 0.80517 C -1.86838 1.21939 0.0011 H -2.46408 -0.7311 -0.72658 H -2.46273 1.76542 -0.72455 C 0.78269 -0.18444 -0.29391 H 0.52199 -0.89996 -1.05038 C 0.78297 1.21644 -0.29246 H 0.52316 1.93322 -1.04814 H -0.77894 2.9438 0.71337 H -0.78149 -1.91358 0.70929 C -0.54818 1.28425 2.13822 H 0.44328 1.67347 2.44561 H -1.26691 1.65566 2.89839 C -0.54876 -0.25672 2.13692 H 0.44262 -0.64719 2.44302 H -1.26726 -0.62889 2.89694 O 1.85232 1.67995 0.50543 O 1.85144 -0.65012 0.50331 C 2.51592 0.51419 1.06217 H 3.55785 0.5141 0.71516 H 2.37305 0.51323 2.15039 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H17 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1453 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1438 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5075 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4009 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4123 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0735 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(14,23) 2.271 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(17,23) 2.2713 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9466 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1533 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1467 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6051 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.687 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.1966 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0384 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.217 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.8042 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.6403 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.6824 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.1808 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0236 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.2584 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.799 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9406 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1504 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1543 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8047 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.7645 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 102.6172 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.864 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 111.2115 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 109.2077 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.7691 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8533 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 102.6352 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.8325 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 109.2017 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 111.2095 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.9042 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.9305 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8081 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7652 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.5891 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.5665 calculate D2E/DX2 analytically ! ! A37 A(13,14,23) 122.9943 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.8072 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.9024 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.934 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 110.5886 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.5675 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.764 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 122.9925 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 107.4018 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 107.4028 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6732 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2064 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7416 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.205 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.7387 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8996 calculate D2E/DX2 analytically ! ! A53 A(14,23,17) 61.4481 calculate D2E/DX2 analytically ! ! A54 A(14,23,21) 103.8308 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 103.817 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4483 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2531 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.2736 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.6204 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.8157 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -154.6577 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0124 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.1775 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.1602 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0049 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.2887 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.2634 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.4602 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 46.835 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.613 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.4162 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 163.255 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.193 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 52.0039 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.5893 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5038 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.6072 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.2234 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.6911 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.5801 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.5686 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6541 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.2349 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.4818 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.5796 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2902 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7712 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.307 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 154.6317 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.2661 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 75.2728 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.4663 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.61 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -46.8511 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.4098 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.1894 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -163.2718 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -52.0109 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5637 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.5469 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.6465 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.6877 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5771 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.2295 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6605 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.2289 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.5777 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0004 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -103.5363 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 110.7842 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 103.4794 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0573 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -145.7368 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -110.7631 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 145.7002 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0207 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -112.0948 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 155.3393 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 2.0516 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 112.0734 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -2.0845 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -155.3007 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,23) -98.6225 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,23) 145.1179 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,23) 26.5768 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0335 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.5019 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -120.2971 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.5723 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0369 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.1641 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 120.2256 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.239 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.038 calculate D2E/DX2 analytically ! ! D80 D(13,14,23,17) -29.1352 calculate D2E/DX2 analytically ! ! D81 D(13,14,23,21) 69.2626 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,23) 98.6849 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,23) -26.5116 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,23) -145.0529 calculate D2E/DX2 analytically ! ! D85 D(16,17,23,14) 29.1063 calculate D2E/DX2 analytically ! ! D86 D(16,17,23,21) -69.3145 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 3.2779 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) 119.4984 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) -113.8352 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -3.2657 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) -119.4871 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) 113.8493 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,14) 26.1605 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) 89.6511 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,14) -89.627 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) -26.1365 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,14) 148.2688 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.2407 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 -1.869159 -0.186916 0.000000 2 6 0 -0.940429 -0.839764 0.803156 3 6 0 -0.938642 1.869880 0.805170 4 6 0 -1.868383 1.219392 0.001097 5 1 0 -2.464084 -0.731104 -0.726584 6 1 0 -2.462735 1.765422 -0.724546 7 6 0 0.782690 -0.184442 -0.293907 8 1 0 0.521992 -0.899960 -1.050383 9 6 0 0.782966 1.216436 -0.292462 10 1 0 0.523163 1.933220 -1.048139 11 1 0 -0.778941 2.943797 0.713371 12 1 0 -0.781492 -1.913580 0.709293 13 6 0 -0.548182 1.284246 2.138222 14 1 0 0.443280 1.673465 2.445606 15 1 0 -1.266912 1.655658 2.898393 16 6 0 -0.548762 -0.256717 2.136923 17 1 0 0.442617 -0.647194 2.443015 18 1 0 -1.267263 -0.628888 2.896940 19 8 0 1.852316 1.679946 0.505426 20 8 0 1.851440 -0.650118 0.503312 21 6 0 2.515919 0.514187 1.062167 22 1 0 3.557845 0.514101 0.715158 23 1 0 2.373048 0.513228 2.150393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390615 0.000000 3 C 2.396783 2.709645 0.000000 4 C 1.406309 2.396773 1.390714 0.000000 5 H 1.085357 2.161813 3.382065 2.165367 0.000000 6 H 2.165392 3.382053 2.161898 1.085339 2.496527 7 C 2.668087 2.145258 2.896756 3.014294 3.320782 8 H 2.707275 2.361759 3.639855 3.363206 3.008323 9 C 3.014747 2.898004 2.143763 2.667553 3.811129 10 H 3.364042 3.641268 2.361279 2.707386 4.015677 11 H 3.390994 3.788070 1.089600 2.160507 4.291628 12 H 2.160436 1.089565 3.787936 3.390927 2.508208 13 C 2.912266 2.539228 1.507466 2.512855 3.992422 14 H 3.845696 3.305845 2.153908 3.394936 4.929250 15 H 3.486899 3.274712 2.129609 2.991057 4.502256 16 C 2.512919 1.507409 2.539289 2.912396 3.477524 17 H 3.394773 2.153842 3.305461 3.845494 4.301431 18 H 2.991635 2.129606 3.275261 3.487605 3.817428 19 O 4.194044 3.773196 2.813426 3.782864 5.095323 20 O 3.782953 2.814321 3.771746 4.193372 4.488090 21 C 4.566033 3.721104 3.719939 4.565664 5.436066 22 H 5.518627 4.698421 4.697301 5.518267 6.316073 23 H 4.807360 3.824234 3.823273 4.807065 5.763957 6 7 8 9 10 6 H 0.000000 7 C 3.810538 0.000000 8 H 4.014851 1.073399 0.000000 9 C 3.320039 1.400879 2.263114 0.000000 10 H 3.008065 2.262899 2.833181 1.073464 0.000000 11 H 2.508253 3.638568 4.424672 2.536736 2.412397 12 H 4.291565 2.538305 2.413080 3.639786 4.425897 13 C 3.477425 3.137438 4.010390 2.772143 3.423718 14 H 4.301540 3.327454 4.341734 2.796655 3.504299 15 H 3.816769 4.216351 5.032315 3.817915 4.342410 16 C 3.992536 2.772530 3.423331 3.137768 4.011168 17 H 4.929019 2.796521 3.503430 3.327430 4.342025 18 H 4.503003 3.818553 4.342381 4.216746 5.033256 19 O 4.487739 2.293246 3.293360 1.412436 2.060184 20 O 5.094563 1.412317 2.060054 2.293233 3.293168 21 C 5.435525 2.308918 3.230855 2.308961 3.230808 22 H 6.315531 3.034413 3.785909 3.034555 3.785817 23 H 5.763511 2.998430 3.958343 2.998400 3.958416 11 12 13 14 15 11 H 0.000000 12 H 4.857379 0.000000 13 C 2.199445 3.510322 0.000000 14 H 2.471478 4.169142 1.108591 0.000000 15 H 2.582971 4.215122 1.110126 1.769206 0.000000 16 C 3.510381 2.199428 1.540964 2.192039 2.180081 17 H 4.168823 2.471430 2.192041 2.320661 2.903960 18 H 4.215508 2.583061 2.180095 2.903530 2.284546 19 O 2.926444 4.460038 2.930016 2.397858 3.931471 20 O 4.458616 2.927643 3.488966 3.339829 4.558194 21 C 4.108621 4.109926 3.337604 2.748393 4.357120 22 H 4.971030 4.972275 4.413354 3.746877 5.417375 23 H 4.231753 4.232882 3.021291 2.270970 3.887668 16 17 18 19 20 16 C 0.000000 17 H 1.108601 0.000000 18 H 1.110126 1.769201 0.000000 19 O 3.489645 3.340222 4.558709 0.000000 20 O 2.929918 2.397340 3.931439 2.330065 0.000000 21 C 3.337913 2.748477 4.357233 1.452351 1.452397 22 H 4.413592 3.746831 5.417404 2.076538 2.076560 23 H 3.021584 2.271293 3.887625 2.082861 2.082865 21 22 23 21 C 0.000000 22 H 1.098192 0.000000 23 H 1.097565 1.861087 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 -2.023777 -0.701972 -0.703105 2 6 0 -1.095047 -1.354820 0.100051 3 6 0 -1.093260 1.354824 0.102065 4 6 0 -2.023001 0.704336 -0.702008 5 1 0 -2.618702 -1.246160 -1.429689 6 1 0 -2.617353 1.250366 -1.427651 7 6 0 0.628072 -0.699498 -0.997012 8 1 0 0.367374 -1.415016 -1.753488 9 6 0 0.628348 0.701380 -0.995567 10 1 0 0.368545 1.418164 -1.751244 11 1 0 -0.933559 2.428741 0.010266 12 1 0 -0.936110 -2.428636 0.006188 13 6 0 -0.702800 0.769190 1.435117 14 1 0 0.288662 1.158409 1.742501 15 1 0 -1.421530 1.140602 2.195288 16 6 0 -0.703380 -0.771773 1.433818 17 1 0 0.287999 -1.162250 1.739910 18 1 0 -1.421881 -1.143944 2.193835 19 8 0 1.697698 1.164890 -0.197679 20 8 0 1.696822 -1.165174 -0.199793 21 6 0 2.361301 -0.000869 0.359062 22 1 0 3.403227 -0.000955 0.012053 23 1 0 2.218430 -0.001828 1.447288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999835 1.0978416 1.0232259 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.824384213041 -1.326535112154 -1.328676053981 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 -3.824384213041 -1.326535112154 -1.328676053981 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 -3.824384213041 -1.326535112154 -1.328676053981 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.824384213041 -1.326535112154 -1.328676053981 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.069338838487 -2.560239005610 0.189068828003 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 C2 Shell 6 SP 3 bf 17 - 20 -2.069338838487 -2.560239005610 0.189068828003 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 C2 Shell 7 SP 1 bf 21 - 24 -2.069338838487 -2.560239005610 0.189068828003 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.069338838487 -2.560239005610 0.189068828003 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.065961994008 2.560246072070 0.192874736435 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 10 SP 3 bf 32 - 35 -2.065961994008 2.560246072070 0.192874736435 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 11 SP 1 bf 36 - 39 -2.065961994008 2.560246072070 0.192874736435 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.065961994008 2.560246072070 0.192874736435 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.822917835448 1.331001866360 -1.326603024413 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 14 SP 3 bf 47 - 50 -3.822917835448 1.331001866360 -1.326603024413 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 15 SP 1 bf 51 - 54 -3.822917835448 1.331001866360 -1.326603024413 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.822917835448 1.331001866360 -1.326603024413 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.948629513343 -2.354901418060 -2.701720826517 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.948629513343 -2.354901418060 -2.701720826517 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.946080361351 2.362849005616 -2.697869564658 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 -4.946080361351 2.362849005616 -2.697869564658 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.186884142638 -1.321859835630 -1.884079792519 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 1.186884142638 -1.321859835630 -1.884079792519 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 1.186884142638 -1.321859835630 -1.884079792519 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.186884142638 -1.321859835630 -1.884079792519 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.694236344629 -2.673992908028 -3.313612258619 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 0.694236344629 -2.673992908028 -3.313612258619 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.187405657357 1.325415929964 -1.881349138257 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 C9 Shell 28 SP 3 bf 83 - 86 1.187405657357 1.325415929964 -1.881349138257 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 C9 Shell 29 SP 1 bf 87 - 90 1.187405657357 1.325415929964 -1.881349138257 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.187405657357 1.325415929964 -1.881349138257 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.696449113428 2.679941377182 -3.309371713177 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.696449113428 2.679941377182 -3.309371713177 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.764170878956 4.589655097185 0.019399767162 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 -1.764170878956 4.589655097185 0.019399767162 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.768991398012 -4.589457157083 0.011693463992 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 -1.768991398012 -4.589457157083 0.011693463992 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.328099507387 1.453558211815 2.711977937330 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 C13 Shell 38 SP 3 bf 104 - 107 -1.328099507387 1.453558211815 2.711977937330 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 C13 Shell 39 SP 1 bf 108 - 111 -1.328099507387 1.453558211815 2.711977937330 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.328099507387 1.453558211815 2.711977937330 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.545492129969 2.189075562701 3.292849514961 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.545492129969 2.189075562701 3.292849514961 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.686302384051 2.155425148786 4.148492941492 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.686302384051 2.155425148786 4.148492941492 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.329195493881 -1.458439839116 2.709523183084 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 C16 Shell 46 SP 3 bf 123 - 126 -1.329195493881 -1.458439839116 2.709523183084 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 C16 Shell 47 SP 1 bf 127 - 130 -1.329195493881 -1.458439839116 2.709523183084 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.329195493881 -1.458439839116 2.709523183084 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.544239323865 -2.196334395139 3.287953234551 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.544239323865 -2.196334395139 3.287953234551 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.686965596883 -2.161741129206 4.145747169421 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.686965596883 -2.161741129206 4.145747169421 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.208184281116 2.201322927752 -0.373559333541 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 3.208184281116 2.201322927752 -0.373559333541 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 3.208184281116 2.201322927752 -0.373559333541 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.208184281116 2.201322927752 -0.373559333541 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.206528963679 -2.201859904376 -0.377554214586 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 O20 Shell 58 SP 3 bf 157 - 160 3.206528963679 -2.201859904376 -0.377554214586 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 O20 Shell 59 SP 1 bf 161 - 164 3.206528963679 -2.201859904376 -0.377554214586 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.206528963679 -2.201859904376 -0.377554214586 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.462212253431 -0.001642295655 0.678528683408 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 C21 Shell 62 SP 3 bf 172 - 175 4.462212253431 -0.001642295655 0.678528683408 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 C21 Shell 63 SP 1 bf 176 - 179 4.462212253431 -0.001642295655 0.678528683408 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.462212253431 -0.001642295655 0.678528683408 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.431167044167 -0.001804775141 0.022776707762 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.431167044167 -0.001804775141 0.022776707762 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.192225191133 -0.003454548084 2.734977794094 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 4.192225191133 -0.003454548084 2.734977794094 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 660.4941478228 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) = -500.481852852 A.U. after 15 cycles NFock= 15 Conv=0.45D-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= 1.20D-01 1.25D-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= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.66D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.94D-07 6.79D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.67D-10 2.39D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.21D-13 5.88D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.76D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 390 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 -- -19.17045 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18821 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40648 -0.39956 Alpha occ. eigenvalues -- -0.38838 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18387 Alpha virt. eigenvalues -- 0.00072 0.01776 0.08054 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16839 0.17584 0.19158 0.19228 Alpha virt. eigenvalues -- 0.20307 0.22877 0.23538 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31386 0.32789 0.35849 0.43748 Alpha virt. eigenvalues -- 0.47155 0.47593 0.49325 0.51333 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60549 0.61900 0.63678 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70861 0.72263 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81615 0.83405 Alpha virt. eigenvalues -- 0.85085 0.85169 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01483 1.02674 Alpha virt. eigenvalues -- 1.03802 1.09771 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18868 1.22328 1.23681 1.28179 1.29236 Alpha virt. eigenvalues -- 1.37841 1.37961 1.42830 1.44446 1.45101 Alpha virt. eigenvalues -- 1.48262 1.50280 1.51874 1.53107 1.62210 Alpha virt. eigenvalues -- 1.64706 1.66559 1.71387 1.73663 1.77197 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85594 1.86280 1.89940 Alpha virt. eigenvalues -- 1.91559 1.93143 1.96922 1.98778 1.99393 Alpha virt. eigenvalues -- 2.00535 2.02754 2.03242 2.05749 2.10422 Alpha virt. eigenvalues -- 2.12863 2.15873 2.16380 2.21803 2.24014 Alpha virt. eigenvalues -- 2.25826 2.27019 2.30436 2.31427 2.32075 Alpha virt. eigenvalues -- 2.38544 2.40986 2.41150 2.44510 2.45768 Alpha virt. eigenvalues -- 2.48412 2.52544 2.54761 2.59563 2.62922 Alpha virt. eigenvalues -- 2.67333 2.69127 2.69856 2.70413 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83400 2.84921 2.85995 2.94541 Alpha virt. eigenvalues -- 3.11853 3.14241 4.01456 4.14541 4.14963 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37382 4.41238 4.46800 Alpha virt. eigenvalues -- 4.51207 4.67791 4.94102 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17045 -19.17042 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 2 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 3 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 5 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 6 3S -0.00138 0.00037 0.00029 0.00049 -0.00133 7 3PX -0.00056 0.00020 0.00030 0.00006 -0.00070 8 3PY -0.00006 0.00023 0.00026 -0.00011 -0.00045 9 3PZ -0.00034 0.00017 0.00022 -0.00006 -0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 11 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 12 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 13 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00001 14 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 16 2 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00022 17 2S -0.00015 0.00003 0.00018 -0.00044 -0.00109 18 2PX 0.00005 0.00002 0.00003 -0.00004 0.00002 19 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 20 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 21 3S 0.00134 -0.00042 -0.00117 0.00177 0.00518 22 3PX -0.00023 -0.00011 -0.00025 0.00100 0.00112 23 3PY 0.00062 -0.00021 -0.00082 0.00041 0.00184 24 3PZ -0.00030 -0.00018 -0.00040 -0.00009 -0.00005 25 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 26 4YY 0.00000 0.00000 0.00004 -0.00018 -0.00029 27 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 28 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 29 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 31 3 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 32 2S 0.00005 -0.00015 0.00018 -0.00048 0.00108 33 2PX 0.00001 0.00005 0.00003 -0.00004 -0.00002 34 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 35 2PZ 0.00000 0.00002 0.00002 -0.00006 0.00017 36 3S -0.00059 0.00128 -0.00118 0.00198 -0.00511 37 3PX -0.00008 -0.00025 -0.00025 0.00105 -0.00109 38 3PY 0.00028 -0.00058 0.00082 -0.00048 0.00183 39 3PZ -0.00014 -0.00032 -0.00040 -0.00010 0.00005 40 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00020 0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 43 4XY 0.00000 0.00002 0.00003 -0.00008 0.00014 44 4XZ -0.00001 0.00001 -0.00004 -0.00010 0.00014 45 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 47 2S -0.00004 0.00012 -0.00008 -0.00018 0.00011 48 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 49 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 50 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 51 3S 0.00054 -0.00133 0.00030 0.00044 0.00134 52 3PX 0.00027 -0.00053 0.00030 0.00003 0.00070 53 3PY -0.00024 0.00003 -0.00026 0.00013 -0.00044 54 3PZ 0.00021 -0.00032 0.00022 -0.00009 0.00075 55 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 56 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 57 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 58 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00000 59 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 60 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 61 5 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 62 2S -0.00009 0.00009 0.00014 -0.00019 -0.00037 63 6 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 64 2S 0.00010 -0.00008 0.00014 -0.00021 0.00036 65 7 C 1S 0.00001 0.00000 -0.00014 0.68828 0.71599 66 2S 0.00025 0.00009 -0.00042 0.03400 0.03659 67 2PX 0.00025 -0.00002 0.00001 0.00032 0.00028 68 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 69 2PZ 0.00019 -0.00001 0.00001 0.00057 0.00073 70 3S -0.00216 0.00002 0.00097 -0.00751 -0.02216 71 3PX -0.00100 0.00031 0.00065 0.00012 -0.00052 72 3PY 0.00071 0.00005 0.00051 0.00077 -0.00570 73 3PZ -0.00085 0.00031 0.00076 -0.00104 -0.00437 74 4XX 0.00014 -0.00002 0.00006 -0.00624 -0.00619 75 4YY 0.00010 -0.00009 -0.00004 -0.00627 -0.00584 76 4ZZ 0.00007 -0.00002 -0.00005 -0.00619 -0.00608 77 4XY -0.00009 -0.00002 0.00004 -0.00008 0.00005 78 4XZ 0.00009 -0.00001 0.00016 0.00016 0.00012 79 4YZ -0.00007 -0.00003 0.00000 0.00011 0.00003 80 8 H 1S 0.00012 0.00006 0.00006 -0.00022 -0.00016 81 2S 0.00007 0.00009 0.00033 0.00145 0.00020 82 9 C 1S 0.00000 0.00001 -0.00014 0.71562 -0.68866 83 2S 0.00006 0.00026 -0.00042 0.03540 -0.03524 84 2PX -0.00006 0.00025 0.00001 0.00033 -0.00026 85 2PY 0.00001 0.00015 0.00013 0.00017 0.00017 86 2PZ -0.00003 0.00019 0.00001 0.00060 -0.00071 87 3S 0.00029 -0.00214 0.00098 -0.00839 0.02186 88 3PX 0.00044 -0.00096 0.00065 0.00010 0.00052 89 3PY 0.00004 -0.00071 -0.00051 -0.00055 -0.00574 90 3PZ 0.00041 -0.00081 0.00076 -0.00121 0.00431 91 4XX -0.00004 0.00014 0.00006 -0.00648 0.00594 92 4YY -0.00010 0.00009 -0.00004 -0.00649 0.00559 93 4ZZ -0.00003 0.00006 -0.00005 -0.00642 0.00583 94 4XY 0.00001 0.00009 -0.00004 0.00008 0.00006 95 4XZ -0.00003 0.00009 0.00016 0.00016 -0.00012 96 4YZ 0.00002 0.00008 0.00000 -0.00012 0.00002 97 10 H 1S 0.00004 0.00012 0.00006 -0.00023 0.00015 98 2S 0.00008 0.00008 0.00033 0.00146 -0.00015 99 11 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 100 2S -0.00005 0.00012 -0.00028 -0.00006 -0.00003 101 12 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 102 2S 0.00012 -0.00004 -0.00027 -0.00007 0.00002 103 13 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 104 2S -0.00009 0.00002 -0.00010 -0.00016 0.00035 105 2PX -0.00003 0.00004 -0.00009 -0.00014 0.00014 106 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 107 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 108 3S 0.00073 -0.00017 0.00078 -0.00015 -0.00024 109 3PX 0.00011 0.00005 0.00010 0.00065 -0.00158 110 3PY -0.00020 0.00034 -0.00001 -0.00022 0.00097 111 3PZ -0.00036 0.00048 -0.00057 -0.00027 0.00039 112 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 113 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 114 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 115 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 116 4XZ 0.00001 -0.00003 0.00003 -0.00001 0.00000 117 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00005 118 14 H 1S -0.00006 0.00010 -0.00008 -0.00004 0.00016 119 2S 0.00002 -0.00047 0.00006 -0.00041 0.00042 120 15 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 121 2S 0.00011 -0.00016 0.00018 0.00054 -0.00086 122 16 C 1S 0.00001 -0.00002 -0.00004 -0.00010 -0.00015 123 2S 0.00003 -0.00008 -0.00010 -0.00015 -0.00035 124 2PX 0.00004 -0.00003 -0.00009 -0.00013 -0.00014 125 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 126 2PZ -0.00006 0.00000 0.00002 0.00020 0.00030 127 3S -0.00026 0.00070 0.00077 -0.00016 0.00023 128 3PX 0.00003 0.00012 0.00010 0.00059 0.00160 129 3PY -0.00036 0.00015 0.00001 0.00018 0.00098 130 3PZ 0.00052 -0.00030 -0.00057 -0.00026 -0.00040 131 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 132 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 133 4ZZ 0.00000 -0.00002 -0.00001 -0.00010 -0.00017 134 4XY 0.00000 0.00001 -0.00003 -0.00001 0.00006 135 4XZ -0.00003 0.00001 0.00003 -0.00001 0.00000 136 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 137 17 H 1S 0.00010 -0.00005 -0.00008 -0.00003 -0.00016 138 2S -0.00047 -0.00004 0.00006 -0.00039 -0.00043 139 18 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 140 2S -0.00017 0.00009 0.00017 0.00050 0.00088 141 19 O 1S -0.06316 0.99070 -0.00008 -0.00005 0.00016 142 2S -0.00157 0.02566 -0.00007 -0.00003 0.00050 143 2PX 0.00001 -0.00020 -0.00008 0.00009 -0.00004 144 2PY 0.00007 -0.00086 0.00000 -0.00003 -0.00003 145 2PZ 0.00003 -0.00014 -0.00006 0.00006 -0.00002 146 3S -0.00101 0.01302 0.00167 0.00079 -0.00465 147 3PX 0.00013 -0.00039 0.00058 -0.00052 0.00092 148 3PY -0.00006 -0.00037 0.00011 0.00051 0.00057 149 3PZ 0.00002 -0.00014 0.00044 -0.00019 0.00017 150 4XX 0.00055 -0.00819 -0.00017 -0.00021 0.00037 151 4YY 0.00050 -0.00828 -0.00050 -0.00007 0.00044 152 4ZZ 0.00056 -0.00819 -0.00007 -0.00016 0.00042 153 4XY -0.00001 0.00001 0.00018 -0.00007 0.00013 154 4XZ -0.00002 -0.00005 -0.00018 -0.00029 0.00033 155 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 156 20 O 1S 0.99070 0.06318 -0.00008 -0.00005 -0.00016 157 2S 0.02566 0.00170 -0.00007 -0.00001 -0.00050 158 2PX -0.00020 -0.00001 -0.00008 0.00008 0.00004 159 2PY 0.00086 0.00004 0.00000 0.00003 -0.00003 160 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 161 3S 0.01304 0.00066 0.00167 0.00060 0.00467 162 3PX -0.00040 0.00008 0.00058 -0.00048 -0.00093 163 3PY 0.00036 0.00011 -0.00011 -0.00054 0.00055 164 3PZ -0.00014 0.00000 0.00044 -0.00018 -0.00018 165 4XX -0.00820 -0.00049 -0.00017 -0.00019 -0.00038 166 4YY -0.00828 -0.00056 -0.00050 -0.00006 -0.00044 167 4ZZ -0.00820 -0.00049 -0.00007 -0.00014 -0.00043 168 4XY -0.00002 0.00001 -0.00018 0.00006 0.00013 169 4XZ -0.00004 -0.00002 -0.00018 -0.00028 -0.00035 170 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 171 21 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 172 2S 0.00017 0.00020 0.04855 -0.00060 -0.00001 173 2PX -0.00011 -0.00013 -0.00076 -0.00006 0.00000 174 2PY -0.00029 0.00026 0.00000 0.00000 0.00013 175 2PZ -0.00011 -0.00013 -0.00052 -0.00005 0.00000 176 3S -0.00184 -0.00209 -0.01409 0.00255 0.00005 177 3PX 0.00033 0.00038 0.00091 -0.00117 -0.00002 178 3PY 0.00078 -0.00069 0.00000 0.00000 0.00010 179 3PZ 0.00031 0.00035 0.00027 -0.00089 -0.00002 180 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 181 4YY 0.00029 0.00033 -0.00878 -0.00001 0.00000 182 4ZZ 0.00008 0.00009 -0.00871 -0.00004 0.00000 183 4XY 0.00013 -0.00012 0.00000 0.00000 0.00000 184 4XZ 0.00008 0.00009 -0.00003 0.00022 0.00000 185 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 186 22 H 1S 0.00011 0.00013 -0.00018 -0.00010 0.00000 187 2S 0.00007 0.00008 0.00246 0.00002 0.00000 188 23 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 189 2S 0.00015 0.00017 0.00274 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18821 -10.18817 -10.18051 -10.18031 -10.16679 1 1 C 1S -0.00432 0.01232 -0.00050 -0.00042 0.72470 2 2S 0.00009 0.00005 -0.00022 -0.00022 0.03609 3 2PX -0.00008 -0.00008 -0.00005 -0.00008 0.00030 4 2PY -0.00010 0.00011 -0.00007 0.00004 -0.00016 5 2PZ 0.00003 -0.00018 -0.00010 -0.00007 0.00002 6 3S -0.00984 0.00830 0.00061 0.00048 -0.00833 7 3PX -0.00391 0.00324 0.00035 0.00053 -0.00111 8 3PY -0.00138 0.00019 -0.00005 -0.00009 0.00051 9 3PZ -0.00401 0.00313 0.00032 0.00032 -0.00053 10 4XX 0.00009 -0.00025 -0.00008 -0.00005 -0.00688 11 4YY 0.00015 -0.00025 -0.00002 -0.00004 -0.00693 12 4ZZ 0.00009 -0.00029 -0.00003 -0.00003 -0.00682 13 4XY -0.00003 0.00016 -0.00007 -0.00003 0.00000 14 4XZ 0.00001 -0.00003 0.00005 0.00004 0.00013 15 4YZ -0.00005 0.00014 0.00000 0.00005 0.00002 16 2 C 1S -0.33989 0.93310 -0.01156 -0.01152 -0.00987 17 2S -0.01868 0.04771 -0.00072 -0.00063 -0.00065 18 2PX -0.00022 0.00026 -0.00003 0.00002 0.00020 19 2PY -0.00050 0.00041 -0.00005 0.00000 -0.00009 20 2PZ -0.00004 -0.00003 -0.00012 0.00008 0.00009 21 3S 0.01753 -0.02299 0.00287 0.00401 0.00237 22 3PX -0.00036 -0.00034 0.00067 0.00054 -0.00105 23 3PY 0.00683 -0.00472 0.00035 0.00100 0.00061 24 3PZ 0.00010 0.00007 0.00171 0.00185 -0.00076 25 4XX 0.00265 -0.00828 -0.00004 0.00003 -0.00004 26 4YY 0.00261 -0.00801 0.00005 -0.00001 0.00009 27 4ZZ 0.00269 -0.00821 -0.00016 -0.00015 -0.00002 28 4XY 0.00003 -0.00014 -0.00003 -0.00007 0.00003 29 4XZ 0.00003 0.00018 -0.00004 -0.00002 -0.00008 30 4YZ -0.00002 -0.00001 -0.00005 -0.00003 0.00003 31 3 C 1S 0.93328 0.33939 -0.01161 0.01138 -0.00921 32 2S 0.04855 0.01636 -0.00073 0.00062 -0.00061 33 2PX 0.00034 -0.00001 -0.00003 -0.00002 0.00019 34 2PY -0.00063 0.00012 0.00005 0.00000 0.00008 35 2PZ 0.00000 -0.00005 -0.00012 -0.00008 0.00009 36 3S -0.02889 -0.00135 0.00290 -0.00398 0.00205 37 3PX -0.00003 -0.00049 0.00068 -0.00053 -0.00098 38 3PY 0.00800 -0.00220 -0.00036 0.00100 -0.00048 39 3PZ 0.00000 0.00012 0.00172 -0.00183 -0.00073 40 4XX -0.00805 -0.00329 -0.00004 -0.00003 -0.00004 41 4YY -0.00782 -0.00315 0.00005 0.00001 0.00010 42 4ZZ -0.00802 -0.00321 -0.00017 0.00015 -0.00002 43 4XY 0.00012 0.00007 0.00004 -0.00007 -0.00003 44 4XZ 0.00012 0.00014 -0.00004 0.00002 -0.00007 45 4YZ -0.00001 0.00002 0.00005 -0.00003 -0.00003 46 4 C 1S 0.01217 0.00460 -0.00050 0.00041 0.67824 47 2S -0.00002 0.00010 -0.00022 0.00022 0.03373 48 2PX -0.00001 -0.00011 -0.00005 0.00008 0.00028 49 2PY -0.00015 0.00000 0.00007 0.00004 0.00017 50 2PZ -0.00016 -0.00010 -0.00010 0.00007 0.00002 51 3S 0.01268 -0.00221 0.00062 -0.00048 -0.00713 52 3PX 0.00499 -0.00092 0.00036 -0.00053 -0.00092 53 3PY -0.00104 0.00094 0.00005 -0.00009 -0.00076 54 3PZ 0.00497 -0.00106 0.00032 -0.00032 -0.00038 55 4XX -0.00024 -0.00009 -0.00008 0.00005 -0.00646 56 4YY -0.00029 -0.00005 -0.00002 0.00004 -0.00653 57 4ZZ -0.00028 -0.00012 -0.00003 0.00003 -0.00640 58 4XY -0.00014 -0.00008 0.00007 -0.00003 -0.00001 59 4XZ -0.00003 -0.00001 0.00005 -0.00004 0.00012 60 4YZ -0.00014 -0.00005 0.00000 0.00005 -0.00002 61 5 H 1S -0.00012 -0.00004 0.00001 0.00001 -0.00034 62 2S -0.00112 0.00092 0.00023 0.00023 0.00134 63 6 H 1S 0.00005 -0.00011 0.00001 -0.00001 -0.00032 64 2S 0.00142 -0.00027 0.00023 -0.00022 0.00130 65 7 C 1S 0.00019 -0.00027 0.00002 -0.00002 0.00000 66 2S 0.00116 -0.00127 -0.00012 -0.00037 -0.00016 67 2PX -0.00006 0.00004 0.00002 0.00001 0.00017 68 2PY -0.00012 -0.00004 -0.00014 0.00001 0.00000 69 2PZ 0.00005 -0.00003 -0.00016 -0.00022 0.00000 70 3S -0.00918 0.00755 0.00009 0.00317 0.00016 71 3PX 0.00036 -0.00069 0.00029 0.00094 -0.00103 72 3PY -0.00247 0.00043 0.00050 0.00201 0.00011 73 3PZ -0.00380 0.00283 0.00070 0.00203 -0.00039 74 4XX -0.00001 0.00000 -0.00013 -0.00014 -0.00010 75 4YY 0.00014 -0.00024 -0.00009 -0.00007 -0.00008 76 4ZZ 0.00012 -0.00021 -0.00007 -0.00012 -0.00017 77 4XY 0.00004 0.00004 -0.00002 -0.00004 0.00006 78 4XZ 0.00001 -0.00010 0.00004 0.00007 -0.00008 79 4YZ -0.00005 -0.00006 -0.00005 0.00004 0.00006 80 8 H 1S 0.00012 -0.00021 0.00008 0.00013 -0.00014 81 2S -0.00082 0.00011 0.00057 0.00113 -0.00008 82 9 C 1S -0.00033 -0.00003 0.00002 0.00002 0.00000 83 2S -0.00172 0.00007 -0.00013 0.00037 -0.00015 84 2PX 0.00007 -0.00002 0.00002 -0.00001 0.00016 85 2PY -0.00005 0.00011 0.00014 0.00001 0.00000 86 2PZ -0.00006 0.00002 -0.00016 0.00022 -0.00001 87 3S 0.01169 -0.00219 0.00012 -0.00317 0.00021 88 3PX -0.00077 -0.00017 0.00030 -0.00094 -0.00090 89 3PY -0.00193 0.00162 -0.00052 0.00201 -0.00013 90 3PZ 0.00461 -0.00110 0.00071 -0.00202 -0.00028 91 4XX 0.00000 -0.00001 -0.00013 0.00014 -0.00010 92 4YY -0.00027 -0.00004 -0.00009 0.00007 -0.00008 93 4ZZ -0.00024 -0.00004 -0.00008 0.00012 -0.00017 94 4XY -0.00001 -0.00006 0.00002 -0.00004 -0.00006 95 4XZ -0.00008 -0.00005 0.00004 -0.00007 -0.00008 96 4YZ 0.00002 0.00007 0.00005 0.00004 -0.00006 97 10 H 1S -0.00023 -0.00004 0.00008 -0.00013 -0.00012 98 2S 0.00062 -0.00056 0.00058 -0.00113 -0.00005 99 11 H 1S -0.00017 -0.00001 -0.00011 0.00006 -0.00003 100 2S 0.00070 0.00153 -0.00005 0.00007 0.00012 101 12 H 1S 0.00010 -0.00014 -0.00011 -0.00006 -0.00003 102 2S 0.00073 0.00152 -0.00005 -0.00007 0.00014 103 13 C 1S 0.01502 0.00558 0.70515 -0.69914 0.00026 104 2S 0.00026 0.00026 0.03546 -0.03589 -0.00016 105 2PX 0.00007 -0.00001 0.00002 -0.00002 0.00011 106 2PY -0.00007 0.00004 0.00001 0.00006 0.00005 107 2PZ -0.00024 0.00016 -0.00016 0.00020 0.00004 108 3S 0.00968 -0.00112 -0.01075 0.01999 0.00044 109 3PX -0.00213 0.00061 -0.00006 0.00001 -0.00040 110 3PY -0.00047 0.00067 -0.00116 -0.00283 0.00000 111 3PZ -0.00387 0.00024 0.00090 -0.00200 -0.00025 112 4XX -0.00024 -0.00014 -0.00631 0.00599 -0.00008 113 4YY -0.00028 -0.00013 -0.00666 0.00592 -0.00005 114 4ZZ -0.00027 -0.00020 -0.00639 0.00609 0.00000 115 4XY 0.00007 0.00002 -0.00001 0.00000 0.00000 116 4XZ -0.00007 -0.00003 -0.00002 0.00004 0.00004 117 4YZ 0.00022 0.00009 0.00005 0.00006 -0.00001 118 14 H 1S -0.00022 -0.00002 -0.00008 -0.00033 0.00000 119 2S 0.00059 -0.00018 0.00217 -0.00205 0.00032 120 15 H 1S -0.00042 0.00007 -0.00009 -0.00021 -0.00005 121 2S -0.00007 0.00018 0.00174 -0.00171 -0.00015 122 16 C 1S -0.00540 0.01515 0.69889 0.70540 0.00028 123 2S 0.00003 0.00037 0.03514 0.03620 -0.00017 124 2PX -0.00005 0.00005 0.00002 0.00002 0.00012 125 2PY -0.00007 0.00003 -0.00001 0.00006 -0.00004 126 2PZ 0.00027 -0.00008 -0.00016 -0.00020 0.00004 127 3S -0.00708 0.00669 -0.01057 -0.02009 0.00042 128 3PX 0.00184 -0.00124 -0.00006 -0.00002 -0.00042 129 3PY -0.00082 -0.00006 0.00119 -0.00282 0.00000 130 3PZ 0.00267 -0.00281 0.00089 0.00200 -0.00024 131 4XX 0.00005 -0.00028 -0.00626 -0.00605 -0.00009 132 4YY 0.00008 -0.00030 -0.00660 -0.00598 -0.00005 133 4ZZ 0.00002 -0.00034 -0.00634 -0.00614 0.00000 134 4XY 0.00003 -0.00007 0.00001 0.00000 0.00000 135 4XZ 0.00002 -0.00007 -0.00002 -0.00004 0.00004 136 4YZ 0.00008 -0.00022 -0.00005 0.00006 0.00001 137 17 H 1S 0.00013 -0.00018 -0.00008 0.00033 0.00001 138 2S -0.00052 0.00034 0.00215 0.00207 0.00034 139 18 H 1S 0.00032 -0.00028 -0.00009 0.00021 -0.00005 140 2S 0.00019 0.00006 0.00172 0.00172 -0.00016 141 19 O 1S 0.00012 -0.00002 0.00005 0.00001 -0.00003 142 2S 0.00059 -0.00010 0.00023 0.00001 -0.00016 143 2PX -0.00004 0.00001 0.00001 -0.00005 0.00000 144 2PY -0.00002 0.00000 -0.00001 -0.00005 0.00001 145 2PZ -0.00001 -0.00004 0.00002 0.00002 0.00003 146 3S -0.00390 0.00074 -0.00128 0.00066 0.00086 147 3PX 0.00159 -0.00024 0.00012 -0.00029 -0.00023 148 3PY 0.00056 -0.00024 0.00040 -0.00006 -0.00014 149 3PZ 0.00052 0.00016 -0.00016 -0.00022 -0.00029 150 4XX 0.00014 -0.00001 0.00015 0.00009 -0.00007 151 4YY 0.00032 -0.00006 0.00006 0.00005 -0.00009 152 4ZZ 0.00038 -0.00003 0.00014 0.00006 -0.00007 153 4XY -0.00009 0.00002 -0.00003 0.00002 0.00003 154 4XZ -0.00005 -0.00001 -0.00001 -0.00001 0.00005 155 4YZ 0.00000 0.00001 0.00001 0.00005 0.00004 156 20 O 1S -0.00009 0.00008 0.00005 -0.00001 -0.00004 157 2S -0.00045 0.00039 0.00023 -0.00001 -0.00019 158 2PX 0.00003 -0.00002 0.00001 0.00005 0.00000 159 2PY -0.00001 0.00002 0.00001 -0.00005 -0.00001 160 2PZ -0.00002 -0.00003 0.00002 -0.00002 0.00003 161 3S 0.00307 -0.00252 -0.00128 -0.00067 0.00100 162 3PX -0.00120 0.00107 0.00012 0.00029 -0.00026 163 3PY 0.00054 -0.00028 -0.00040 -0.00006 0.00016 164 3PZ -0.00021 0.00050 -0.00016 0.00022 -0.00032 165 4XX -0.00009 0.00010 0.00015 -0.00008 -0.00008 166 4YY -0.00025 0.00020 0.00006 -0.00005 -0.00011 167 4ZZ -0.00027 0.00028 0.00014 -0.00005 -0.00008 168 4XY -0.00007 0.00006 0.00002 0.00002 -0.00004 169 4XZ 0.00002 -0.00005 -0.00001 0.00001 0.00005 170 4YZ -0.00001 -0.00001 -0.00001 0.00005 -0.00004 171 21 C 1S 0.00001 0.00002 -0.00001 0.00000 -0.00001 172 2S 0.00009 0.00018 -0.00010 0.00000 -0.00007 173 2PX -0.00006 -0.00012 0.00007 0.00000 -0.00001 174 2PY 0.00013 -0.00006 0.00000 0.00001 0.00000 175 2PZ 0.00003 0.00006 -0.00011 0.00000 0.00005 176 3S -0.00038 -0.00081 0.00120 0.00000 0.00029 177 3PX 0.00033 0.00070 -0.00060 0.00000 0.00004 178 3PY -0.00032 0.00015 0.00000 0.00028 0.00000 179 3PZ -0.00017 -0.00036 0.00045 0.00000 -0.00013 180 4XX 0.00003 0.00007 -0.00010 0.00000 -0.00002 181 4YY 0.00002 0.00004 0.00001 0.00000 0.00000 182 4ZZ 0.00004 0.00008 -0.00004 0.00000 -0.00004 183 4XY -0.00004 0.00002 0.00000 -0.00005 0.00000 184 4XZ -0.00001 -0.00002 0.00002 0.00000 0.00000 185 4YZ 0.00002 -0.00001 0.00000 0.00000 0.00000 186 22 H 1S -0.00002 -0.00005 0.00000 0.00000 -0.00003 187 2S -0.00014 -0.00029 0.00024 0.00000 -0.00009 188 23 H 1S 0.00005 0.00012 -0.00006 0.00000 0.00002 189 2S 0.00017 0.00036 -0.00089 0.00000 -0.00002 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 -0.67856 -0.00094 0.00031 -0.09187 0.01260 2 2S -0.03457 0.00375 -0.00364 0.17475 -0.02317 3 2PX -0.00031 0.00151 -0.00100 0.04117 0.00120 4 2PY -0.00022 0.00057 0.00087 0.02791 -0.00383 5 2PZ -0.00010 0.00031 -0.00015 0.03306 -0.01100 6 3S 0.01792 -0.00648 0.02763 0.10356 -0.02383 7 3PX 0.00290 -0.00400 0.01211 0.00026 -0.00238 8 3PY 0.00391 0.00009 0.00995 0.00207 0.00035 9 3PZ 0.00211 -0.00167 0.00752 -0.00223 -0.00388 10 4XX 0.00619 0.00008 0.00000 -0.00362 0.00147 11 4YY 0.00589 0.00030 -0.00002 0.00259 -0.00034 12 4ZZ 0.00612 0.00036 -0.00036 -0.00367 0.00008 13 4XY 0.00012 0.00007 0.00025 -0.00007 0.00030 14 4XZ -0.00013 -0.00004 0.00016 0.00696 -0.00166 15 4YZ 0.00002 0.00002 0.00007 0.00033 -0.00009 16 2 C 1S 0.00907 -0.00350 0.00426 -0.09168 0.01468 17 2S 0.00056 0.00424 -0.00164 0.16955 -0.02976 18 2PX -0.00007 0.00313 -0.00321 -0.02087 0.01383 19 2PY 0.00010 0.00118 0.00050 0.04685 -0.00905 20 2PZ 0.00002 -0.00056 0.00104 0.00243 -0.02526 21 3S -0.00466 0.01162 -0.03318 0.13673 -0.01370 22 3PX 0.00106 0.00012 -0.00449 -0.00039 0.00067 23 3PY -0.00193 0.00450 -0.01660 0.01694 0.00261 24 3PZ 0.00044 -0.00171 -0.00139 -0.00203 -0.01020 25 4XX 0.00011 0.00050 -0.00054 -0.00527 0.00218 26 4YY 0.00007 -0.00036 0.00088 0.00069 -0.00030 27 4ZZ 0.00004 -0.00025 0.00075 -0.00070 -0.00124 28 4XY -0.00005 0.00014 -0.00021 -0.00331 0.00109 29 4XZ 0.00015 -0.00009 0.00001 0.00540 -0.00269 30 4YZ -0.00007 -0.00015 0.00006 0.00055 -0.00223 31 3 C 1S -0.00966 -0.00351 -0.00427 -0.09170 0.01445 32 2S -0.00060 0.00425 0.00165 0.16958 -0.02933 33 2PX 0.00008 0.00314 0.00323 -0.02093 0.01385 34 2PY 0.00011 -0.00118 0.00050 -0.04683 0.00906 35 2PZ -0.00001 -0.00056 -0.00104 0.00236 -0.02528 36 3S 0.00480 0.01164 0.03319 0.13681 -0.01331 37 3PX -0.00113 0.00010 0.00449 -0.00041 0.00067 38 3PY -0.00196 -0.00451 -0.01659 -0.01695 -0.00261 39 3PZ -0.00049 -0.00173 0.00137 -0.00207 -0.01023 40 4XX -0.00011 0.00051 0.00054 -0.00526 0.00218 41 4YY -0.00006 -0.00036 -0.00088 0.00068 -0.00031 42 4ZZ -0.00004 -0.00025 -0.00075 -0.00070 -0.00123 43 4XY -0.00005 -0.00014 -0.00021 0.00331 -0.00109 44 4XZ -0.00015 -0.00009 -0.00002 0.00540 -0.00269 45 4YZ -0.00007 0.00015 0.00006 -0.00056 0.00223 46 4 C 1S 0.72499 -0.00094 -0.00031 -0.09187 0.01250 47 2S 0.03688 0.00376 0.00364 0.17475 -0.02295 48 2PX 0.00032 0.00151 0.00100 0.04115 0.00129 49 2PY -0.00021 -0.00057 0.00087 -0.02801 0.00397 50 2PZ 0.00010 0.00031 0.00015 0.03301 -0.01094 51 3S -0.01843 -0.00651 -0.02762 0.10353 -0.02376 52 3PX -0.00297 -0.00402 -0.01210 0.00025 -0.00242 53 3PY 0.00388 -0.00009 0.00998 -0.00206 -0.00030 54 3PZ -0.00214 -0.00168 -0.00750 -0.00224 -0.00391 55 4XX -0.00664 0.00008 0.00000 -0.00361 0.00147 56 4YY -0.00634 0.00030 0.00002 0.00259 -0.00035 57 4ZZ -0.00656 0.00036 0.00036 -0.00367 0.00009 58 4XY 0.00012 -0.00007 0.00025 0.00007 -0.00029 59 4XZ 0.00014 -0.00004 -0.00016 0.00696 -0.00165 60 4YZ 0.00002 -0.00002 0.00006 -0.00032 0.00009 61 5 H 1S 0.00028 0.00033 -0.00007 0.03485 -0.00498 62 2S -0.00046 -0.00067 0.00394 0.00122 -0.00115 63 6 H 1S -0.00030 0.00033 0.00007 0.03485 -0.00492 64 2S 0.00054 -0.00067 -0.00394 0.00121 -0.00115 65 7 C 1S 0.00000 -0.05639 0.04369 -0.03255 -0.11996 66 2S 0.00002 0.10541 -0.08736 0.06489 0.24082 67 2PX -0.00010 0.05781 -0.05826 -0.02171 0.01751 68 2PY -0.00004 0.00883 0.04394 0.01704 0.06511 69 2PZ -0.00004 0.04230 -0.04277 0.00302 -0.01064 70 3S 0.00080 0.03627 0.01261 0.04235 0.17431 71 3PX 0.00202 -0.00345 0.01782 -0.00482 -0.00341 72 3PY 0.00038 0.00020 0.01930 0.00201 0.00946 73 3PZ 0.00155 -0.00403 0.02698 -0.00041 -0.00459 74 4XX 0.00007 0.00366 -0.00622 -0.00185 -0.00941 75 4YY 0.00007 -0.00088 0.00786 0.00172 0.00679 76 4ZZ 0.00009 -0.00108 -0.00158 -0.00137 -0.00772 77 4XY 0.00003 -0.00215 0.00595 0.00016 -0.00009 78 4XZ 0.00007 0.01064 -0.01091 -0.00113 0.00434 79 4YZ -0.00006 -0.00090 0.00348 0.00119 0.00230 80 8 H 1S 0.00028 0.01383 -0.01630 0.01892 0.06701 81 2S 0.00044 -0.00291 0.00852 0.00229 0.01228 82 9 C 1S 0.00000 -0.05637 -0.04370 -0.03258 -0.12000 83 2S -0.00003 0.10536 0.08738 0.06492 0.24087 84 2PX 0.00011 0.05778 0.05830 -0.02174 0.01747 85 2PY -0.00004 -0.00896 0.04380 -0.01702 -0.06507 86 2PZ 0.00004 0.04224 0.04284 0.00299 -0.01080 87 3S -0.00078 0.03627 -0.01262 0.04240 0.17443 88 3PX -0.00209 -0.00345 -0.01781 -0.00482 -0.00342 89 3PY 0.00038 -0.00019 0.01936 -0.00200 -0.00946 90 3PZ -0.00158 -0.00402 -0.02694 -0.00040 -0.00459 91 4XX -0.00007 0.00367 0.00624 -0.00185 -0.00940 92 4YY -0.00008 -0.00089 -0.00788 0.00172 0.00678 93 4ZZ -0.00010 -0.00108 0.00159 -0.00138 -0.00773 94 4XY 0.00003 0.00212 0.00592 -0.00016 0.00009 95 4XZ -0.00008 0.01063 0.01092 -0.00114 0.00433 96 4YZ -0.00006 0.00089 0.00345 -0.00118 -0.00227 97 10 H 1S -0.00029 0.01383 0.01630 0.01893 0.06705 98 2S -0.00045 -0.00291 -0.00852 0.00230 0.01230 99 11 H 1S 0.00003 0.00106 0.00181 0.03710 -0.00414 100 2S 0.00028 0.00228 0.00533 0.00647 0.00058 101 12 H 1S -0.00003 0.00105 -0.00180 0.03708 -0.00428 102 2S -0.00028 0.00227 -0.00533 0.00647 0.00055 103 13 C 1S 0.00020 -0.00262 -0.00165 -0.08043 0.04371 104 2S -0.00016 0.00429 0.00398 0.15083 -0.08320 105 2PX 0.00009 0.00180 0.00197 -0.01352 0.00535 106 2PY -0.00003 -0.00008 0.00141 -0.02001 0.01410 107 2PZ 0.00010 -0.00186 -0.00111 -0.03660 -0.00102 108 3S -0.00024 0.00026 -0.01383 0.11040 -0.06573 109 3PX -0.00033 0.00147 0.00124 -0.00188 0.00030 110 3PY -0.00007 -0.00127 0.00157 -0.00199 0.00517 111 3PZ -0.00001 -0.00046 0.00518 -0.00120 0.00015 112 4XX -0.00006 0.00026 0.00055 -0.00240 0.00063 113 4YY -0.00005 -0.00003 -0.00028 0.00156 -0.00108 114 4ZZ -0.00002 -0.00007 -0.00005 0.00118 0.00160 115 4XY 0.00005 -0.00007 0.00005 -0.00020 -0.00007 116 4XZ 0.00001 -0.00046 -0.00060 0.00197 -0.00056 117 4YZ 0.00002 -0.00010 -0.00019 -0.00017 -0.00038 118 14 H 1S 0.00001 0.00299 0.00378 0.03507 -0.02461 119 2S 0.00033 0.00219 0.00233 0.00090 -0.00815 120 15 H 1S -0.00005 0.00063 0.00069 0.03682 -0.02607 121 2S -0.00008 0.00090 0.00012 0.00252 -0.00631 122 16 C 1S -0.00018 -0.00262 0.00165 -0.08042 0.04381 123 2S 0.00015 0.00429 -0.00398 0.15081 -0.08338 124 2PX -0.00008 0.00180 -0.00197 -0.01351 0.00536 125 2PY -0.00004 0.00008 0.00141 0.02009 -0.01401 126 2PZ -0.00010 -0.00186 0.00111 -0.03656 -0.00097 127 3S 0.00027 0.00025 0.01383 0.11040 -0.06586 128 3PX 0.00031 0.00146 -0.00125 -0.00187 0.00030 129 3PY -0.00007 0.00128 0.00158 0.00200 -0.00513 130 3PZ -0.00001 -0.00044 -0.00518 -0.00120 0.00014 131 4XX 0.00005 0.00026 -0.00055 -0.00240 0.00063 132 4YY 0.00005 -0.00003 0.00028 0.00156 -0.00107 133 4ZZ 0.00002 -0.00007 0.00005 0.00117 0.00159 134 4XY 0.00005 0.00007 0.00005 0.00020 0.00007 135 4XZ -0.00001 -0.00046 0.00060 0.00197 -0.00056 136 4YZ 0.00002 0.00010 -0.00019 0.00017 0.00037 137 17 H 1S -0.00001 0.00300 -0.00378 0.03507 -0.02466 138 2S -0.00031 0.00219 -0.00232 0.00090 -0.00816 139 18 H 1S 0.00005 0.00063 -0.00069 0.03681 -0.02612 140 2S 0.00007 0.00090 -0.00012 0.00252 -0.00631 141 19 O 1S -0.00007 -0.13156 -0.15244 0.01287 0.01406 142 2S -0.00032 0.28402 0.33379 -0.02907 -0.03273 143 2PX 0.00001 -0.01986 -0.02768 -0.02473 -0.11594 144 2PY 0.00000 -0.08316 -0.05808 0.01108 0.03222 145 2PZ 0.00003 -0.01139 -0.01739 -0.01196 -0.09703 146 3S 0.00202 0.29414 0.36341 -0.03432 -0.03846 147 3PX -0.00051 -0.00849 -0.02302 -0.01116 -0.05257 148 3PY -0.00025 -0.05298 -0.03745 0.00641 0.01454 149 3PZ -0.00045 -0.00423 -0.01277 -0.00534 -0.04512 150 4XX -0.00013 -0.00151 0.00004 0.00164 0.00328 151 4YY -0.00020 0.00678 -0.00067 -0.00146 -0.00538 152 4ZZ -0.00016 -0.00501 -0.00427 0.00067 0.00156 153 4XY 0.00005 -0.00030 0.00144 0.00251 0.01099 154 4XZ 0.00004 0.00753 0.00810 0.00020 0.00383 155 4YZ 0.00004 -0.00114 0.00026 0.00147 0.00924 156 20 O 1S 0.00006 -0.13162 0.15239 0.01286 0.01405 157 2S 0.00031 0.28414 -0.33370 -0.02905 -0.03272 158 2PX -0.00001 -0.01981 0.02765 -0.02473 -0.11594 159 2PY 0.00000 0.08321 -0.05809 -0.01103 -0.03194 160 2PZ -0.00003 -0.01127 0.01732 -0.01198 -0.09710 161 3S -0.00195 0.29427 -0.36331 -0.03428 -0.03843 162 3PX 0.00049 -0.00845 0.02299 -0.01116 -0.05257 163 3PY -0.00024 0.05301 -0.03746 -0.00639 -0.01441 164 3PZ 0.00043 -0.00414 0.01271 -0.00535 -0.04515 165 4XX 0.00013 -0.00152 -0.00004 0.00164 0.00326 166 4YY 0.00019 0.00678 0.00067 -0.00146 -0.00534 167 4ZZ 0.00016 -0.00501 0.00426 0.00067 0.00153 168 4XY 0.00004 0.00029 0.00146 -0.00251 -0.01101 169 4XZ -0.00004 0.00753 -0.00809 0.00020 0.00380 170 4YZ 0.00003 0.00116 0.00026 -0.00148 -0.00926 171 21 C 1S 0.00000 -0.08050 -0.00003 0.02323 0.11250 172 2S 0.00000 0.15611 0.00005 -0.04843 -0.23459 173 2PX 0.00000 -0.06238 0.00003 0.00427 -0.00530 174 2PY -0.00003 0.00006 0.11948 -0.00002 0.00000 175 2PZ 0.00000 -0.05125 0.00009 0.00826 -0.00692 176 3S 0.00001 0.03112 0.00002 -0.02838 -0.17371 177 3PX 0.00000 0.00955 0.00000 -0.00529 -0.00682 178 3PY 0.00008 -0.00001 0.00752 0.00000 0.00001 179 3PZ 0.00000 0.01048 0.00001 -0.00040 -0.00799 180 4XX 0.00000 0.00017 -0.00001 0.00117 0.00444 181 4YY 0.00000 0.00686 0.00004 -0.00156 -0.00231 182 4ZZ 0.00000 -0.00290 -0.00003 0.00066 0.00314 183 4XY -0.00001 0.00000 -0.01777 0.00000 -0.00001 184 4XZ 0.00000 0.00824 -0.00002 -0.00028 0.00418 185 4YZ 0.00001 0.00001 -0.01492 0.00000 -0.00001 186 22 H 1S 0.00000 0.02579 0.00001 -0.01291 -0.07330 187 2S 0.00000 0.00165 0.00000 -0.00023 -0.01637 188 23 H 1S 0.00000 0.02612 0.00001 -0.01072 -0.07572 189 2S 0.00000 -0.00121 0.00000 0.00166 -0.01750 16 17 18 19 20 O O O O O Eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 1 1 C 1S -0.10865 0.06303 0.01845 -0.02300 0.07954 2 2S 0.20997 -0.12488 -0.03690 0.04665 -0.16132 3 2PX 0.00790 -0.04504 0.01550 0.00975 -0.01727 4 2PY 0.05084 0.07674 -0.01044 -0.02966 0.10305 5 2PZ -0.00741 -0.03705 -0.00037 -0.00914 -0.00297 6 3S 0.15839 -0.07055 -0.03571 0.02998 -0.12902 7 3PX -0.00100 0.00715 0.00401 -0.00459 0.00749 8 3PY 0.00437 0.01916 -0.00067 -0.00730 0.03875 9 3PZ -0.00730 0.00941 -0.00311 -0.00902 0.01428 10 4XX -0.00625 -0.00055 0.00246 0.00023 0.00096 11 4YY 0.00471 0.00630 -0.00128 -0.00221 0.00722 12 4ZZ -0.00666 -0.00052 0.00022 -0.00123 0.00089 13 4XY 0.00113 0.00398 0.00010 -0.00053 0.00048 14 4XZ 0.00513 -0.00715 -0.00154 0.00103 -0.00644 15 4YZ 0.00169 0.00277 -0.00051 0.00134 -0.00152 16 2 C 1S -0.01042 0.12475 0.00021 0.00402 0.02252 17 2S 0.01977 -0.24113 -0.00203 -0.01008 -0.04730 18 2PX -0.06184 0.02273 0.01764 -0.01356 0.09994 19 2PY 0.01242 -0.00560 0.00233 -0.00321 -0.00840 20 2PZ -0.08875 -0.00513 -0.00809 -0.08424 0.12188 21 3S 0.01818 -0.21189 0.00888 0.00244 -0.04086 22 3PX -0.00958 0.00302 0.00013 -0.00271 0.02520 23 3PY 0.00547 -0.00212 0.00644 0.00287 0.00161 24 3PZ -0.01480 0.00448 -0.00421 -0.03097 0.02914 25 4XX 0.00195 0.00650 -0.00089 0.00321 -0.00178 26 4YY 0.00046 0.00091 0.00012 -0.00001 -0.00052 27 4ZZ -0.00514 0.00122 0.00018 -0.00349 0.00581 28 4XY -0.00529 0.00369 0.00189 -0.00116 0.00391 29 4XZ 0.00205 -0.00603 -0.00146 -0.00206 -0.00364 30 4YZ -0.00732 -0.00118 -0.00080 -0.00306 0.00469 31 3 C 1S -0.00955 -0.12483 0.00026 -0.00387 -0.02237 32 2S 0.01808 0.24128 -0.00214 0.00978 0.04700 33 2PX -0.06168 -0.02320 0.01767 0.01347 -0.09997 34 2PY -0.01216 -0.00566 -0.00236 -0.00352 -0.00823 35 2PZ -0.08877 0.00456 -0.00821 0.08427 -0.12185 36 3S 0.01669 0.21205 0.00883 -0.00271 0.04059 37 3PX -0.00956 -0.00309 0.00012 0.00269 -0.02522 38 3PY -0.00541 -0.00213 -0.00646 0.00274 0.00163 39 3PZ -0.01478 -0.00457 -0.00426 0.03100 -0.02912 40 4XX 0.00201 -0.00648 -0.00089 -0.00321 0.00180 41 4YY 0.00044 -0.00091 0.00012 0.00002 0.00049 42 4ZZ -0.00511 -0.00126 0.00018 0.00349 -0.00579 43 4XY 0.00526 0.00372 -0.00190 -0.00117 0.00389 44 4XZ 0.00203 0.00604 -0.00147 0.00206 0.00366 45 4YZ 0.00734 -0.00114 0.00081 -0.00307 0.00470 46 4 C 1S -0.10820 -0.06377 0.01846 0.02293 -0.07964 47 2S 0.20907 0.12632 -0.03692 -0.04652 0.16152 48 2PX 0.00753 0.04518 0.01552 -0.00987 0.01727 49 2PY -0.05138 0.07626 0.01040 -0.02983 0.10279 50 2PZ -0.00775 0.03712 -0.00038 0.00903 0.00300 51 3S 0.15791 0.07165 -0.03576 -0.02986 0.12921 52 3PX -0.00094 -0.00713 0.00399 0.00456 -0.00747 53 3PY -0.00451 0.01915 0.00066 -0.00735 0.03874 54 3PZ -0.00723 -0.00943 -0.00313 0.00898 -0.01426 55 4XX -0.00626 0.00052 0.00246 -0.00023 -0.00097 56 4YY 0.00477 -0.00628 -0.00129 0.00221 -0.00721 57 4ZZ -0.00666 0.00048 0.00022 0.00123 -0.00090 58 4XY -0.00116 0.00395 -0.00010 -0.00054 0.00046 59 4XZ 0.00508 0.00720 -0.00154 -0.00103 0.00644 60 4YZ -0.00169 0.00273 0.00050 0.00133 -0.00154 61 5 H 1S 0.06210 -0.03708 -0.01524 0.02452 -0.08068 62 2S 0.01301 -0.00263 -0.00580 0.00884 -0.02759 63 6 H 1S 0.06183 0.03751 -0.01524 -0.02446 0.08078 64 2S 0.01300 0.00272 -0.00581 -0.00882 0.02762 65 7 C 1S 0.01743 0.01788 -0.07094 -0.08784 -0.04652 66 2S -0.03505 -0.03218 0.14485 0.18014 0.09466 67 2PX -0.01050 0.01864 -0.08174 0.01555 0.01861 68 2PY -0.00950 0.02189 0.15183 -0.12171 -0.06471 69 2PZ -0.00824 -0.00127 -0.07410 -0.02513 -0.00347 70 3S -0.02776 -0.04814 0.13014 0.17906 0.10396 71 3PX -0.00190 0.00587 -0.02269 -0.00684 0.00826 72 3PY -0.00060 -0.00307 0.02759 -0.02444 -0.01023 73 3PZ -0.00289 -0.00724 -0.01785 -0.01061 0.00466 74 4XX 0.00251 0.00039 -0.01324 -0.00267 -0.00280 75 4YY -0.00095 0.00133 0.00728 -0.00484 -0.00264 76 4ZZ -0.00002 0.00035 -0.00579 -0.00085 0.00058 77 4XY 0.00032 -0.00169 0.00773 -0.00232 -0.00250 78 4XZ -0.00044 0.00094 -0.00631 0.00620 0.00366 79 4YZ -0.00013 -0.00053 0.00707 0.00512 0.00147 80 8 H 1S -0.00547 -0.02091 0.04660 0.11448 0.05447 81 2S 0.00016 -0.00906 0.01218 0.04888 0.02454 82 9 C 1S 0.01755 -0.01758 -0.07102 0.08773 0.04651 83 2S -0.03527 0.03156 0.14502 -0.17991 -0.09463 84 2PX -0.01038 -0.01883 -0.08179 -0.01569 -0.01868 85 2PY 0.00937 0.02206 -0.15154 -0.12193 -0.06470 86 2PZ -0.00823 0.00128 -0.07442 0.02483 0.00330 87 3S -0.02810 0.04769 0.13034 -0.17891 -0.10396 88 3PX -0.00186 -0.00590 -0.02271 0.00681 -0.00828 89 3PY 0.00063 -0.00305 -0.02755 -0.02453 -0.01024 90 3PZ -0.00294 0.00723 -0.01790 0.01054 -0.00470 91 4XX 0.00251 -0.00036 -0.01325 0.00264 0.00280 92 4YY -0.00094 -0.00134 0.00730 0.00484 0.00264 93 4ZZ -0.00002 -0.00034 -0.00581 0.00085 -0.00058 94 4XY -0.00031 -0.00170 -0.00770 -0.00231 -0.00250 95 4XZ -0.00044 -0.00096 -0.00632 -0.00620 -0.00366 96 4YZ 0.00013 -0.00053 -0.00704 0.00513 0.00148 97 10 H 1S -0.00561 0.02076 0.04671 -0.11440 -0.05443 98 2S 0.00010 0.00903 0.01223 -0.04885 -0.02452 99 11 H 1S 0.00144 0.07829 -0.00008 -0.00204 0.01142 100 2S 0.00105 0.01823 -0.00144 -0.00375 0.00159 101 12 H 1S 0.00199 -0.07827 -0.00003 0.00185 -0.01160 102 2S 0.00118 -0.01823 -0.00142 0.00368 -0.00167 103 13 C 1S 0.10679 -0.06442 0.00537 -0.06166 0.07781 104 2S -0.20521 0.12502 -0.00947 0.12355 -0.15818 105 2PX -0.00988 -0.01510 0.00848 -0.00231 -0.01355 106 2PY 0.03897 0.06389 -0.00066 0.06297 -0.08064 107 2PZ -0.01545 -0.04383 -0.00528 0.00724 -0.01424 108 3S -0.18086 0.10313 -0.01198 0.11987 -0.15189 109 3PX -0.00626 -0.00646 0.00450 0.00357 -0.00948 110 3PY 0.00554 0.01886 -0.00050 0.01724 -0.03454 111 3PZ -0.00585 -0.00282 0.00123 0.00612 -0.01485 112 4XX 0.00098 0.00056 0.00007 0.00276 -0.00388 113 4YY -0.00359 -0.00734 0.00001 -0.00692 0.00872 114 4ZZ 0.00473 0.00541 0.00043 0.00010 0.00033 115 4XY -0.00044 -0.00130 -0.00026 -0.00012 -0.00128 116 4XZ 0.00196 0.00239 -0.00016 -0.00045 0.00236 117 4YZ -0.00136 -0.00377 0.00025 0.00130 -0.00182 118 14 H 1S -0.06642 0.03935 0.00000 0.05582 -0.07739 119 2S -0.01110 0.00800 -0.00103 0.02331 -0.02483 120 15 H 1S -0.06343 0.04043 -0.00731 0.05722 -0.07084 121 2S -0.01501 0.00573 -0.00295 0.02242 -0.02579 122 16 C 1S 0.10635 0.06512 0.00528 0.06160 -0.07788 123 2S -0.20436 -0.12635 -0.00928 -0.12342 0.15831 124 2PX -0.01001 0.01510 0.00846 0.00238 0.01351 125 2PY -0.03937 0.06354 0.00056 0.06311 -0.08056 126 2PZ -0.01581 0.04383 -0.00529 -0.00702 0.01421 127 3S -0.18016 -0.10432 -0.01179 -0.11975 0.15201 128 3PX -0.00631 0.00643 0.00450 -0.00355 0.00947 129 3PY -0.00566 0.01881 0.00047 0.01729 -0.03454 130 3PZ -0.00588 0.00280 0.00123 -0.00605 0.01483 131 4XX 0.00098 -0.00056 0.00008 -0.00276 0.00387 132 4YY -0.00364 0.00732 0.00000 0.00692 -0.00871 133 4ZZ 0.00477 -0.00538 0.00043 -0.00011 -0.00034 134 4XY 0.00044 -0.00128 0.00027 -0.00012 -0.00129 135 4XZ 0.00198 -0.00239 -0.00015 0.00045 -0.00237 136 4YZ 0.00137 -0.00373 -0.00025 0.00130 -0.00184 137 17 H 1S -0.06615 -0.03977 0.00007 -0.05576 0.07744 138 2S -0.01105 -0.00806 -0.00102 -0.02329 0.02485 139 18 H 1S -0.06316 -0.04084 -0.00723 -0.05716 0.07091 140 2S -0.01497 -0.00582 -0.00292 -0.02240 0.02582 141 19 O 1S -0.00321 0.01146 0.07183 -0.02426 -0.01582 142 2S 0.00745 -0.02527 -0.16630 0.05502 0.03644 143 2PX 0.03200 -0.02165 0.07450 0.15278 0.10569 144 2PY -0.00950 0.00928 -0.08566 -0.04371 -0.02989 145 2PZ 0.01575 -0.00776 0.05860 0.13462 0.07516 146 3S 0.01073 -0.03703 -0.22645 0.07933 0.05565 147 3PX 0.01499 -0.00771 0.03105 0.07048 0.05029 148 3PY -0.00580 0.00590 -0.04602 -0.01982 -0.01499 149 3PZ 0.00551 -0.00232 0.02349 0.06590 0.03251 150 4XX -0.00089 0.00151 0.00042 -0.00498 -0.00281 151 4YY 0.00169 -0.00016 0.01012 0.00240 0.00212 152 4ZZ -0.00042 0.00097 0.00092 -0.00337 -0.00165 153 4XY -0.00277 0.00072 -0.00226 -0.00615 -0.00415 154 4XZ 0.00003 0.00001 0.00083 -0.00480 -0.00176 155 4YZ -0.00153 0.00036 -0.00211 -0.00554 -0.00308 156 20 O 1S -0.00314 -0.01147 0.07179 0.02436 0.01583 157 2S 0.00728 0.02530 -0.16623 -0.05524 -0.03645 158 2PX 0.03186 0.02211 0.07469 -0.15276 -0.10568 159 2PY 0.00938 0.00938 0.08554 -0.04324 -0.02968 160 2PZ 0.01571 0.00811 0.05890 -0.13472 -0.07524 161 3S 0.01049 0.03707 -0.22633 -0.07964 -0.05565 162 3PX 0.01494 0.00793 0.03113 -0.07048 -0.05030 163 3PY 0.00575 0.00597 0.04598 -0.01959 -0.01490 164 3PZ 0.00550 0.00247 0.02364 -0.06596 -0.03255 165 4XX -0.00088 -0.00152 0.00042 0.00497 0.00281 166 4YY 0.00169 0.00018 0.01011 -0.00237 -0.00211 167 4ZZ -0.00040 -0.00097 0.00092 0.00335 0.00164 168 4XY 0.00276 0.00076 0.00227 -0.00616 -0.00415 169 4XZ 0.00003 -0.00001 0.00083 0.00479 0.00175 170 4YZ 0.00154 0.00040 0.00213 -0.00556 -0.00309 171 21 C 1S -0.02686 -0.00022 -0.12592 -0.00006 -0.00001 172 2S 0.05685 0.00045 0.26597 0.00013 0.00002 173 2PX 0.00667 0.00003 0.06995 0.00011 0.00006 174 2PY 0.00009 -0.02598 -0.00017 0.17214 0.11290 175 2PZ -0.00511 -0.00002 0.06010 0.00019 0.00009 176 3S 0.04469 0.00036 0.25263 0.00014 0.00001 177 3PX 0.00815 0.00003 0.02263 0.00003 0.00002 178 3PY 0.00001 -0.00373 -0.00006 0.04737 0.03007 179 3PZ 0.00227 0.00002 0.02334 0.00005 0.00002 180 4XX -0.00134 -0.00001 0.00086 -0.00001 -0.00001 181 4YY 0.00051 0.00000 -0.01400 0.00001 0.00002 182 4ZZ -0.00064 0.00000 0.00323 -0.00001 -0.00001 183 4XY -0.00001 0.00215 0.00001 -0.01230 -0.00732 184 4XZ -0.00066 -0.00001 -0.00706 -0.00002 -0.00001 185 4YZ -0.00001 0.00243 -0.00001 -0.00976 -0.00690 186 22 H 1S 0.02053 0.00016 0.11781 0.00007 0.00001 187 2S 0.00291 0.00003 0.03884 0.00003 0.00000 188 23 H 1S 0.01389 0.00014 0.11964 0.00006 0.00000 189 2S -0.00391 0.00001 0.03919 0.00003 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 1 1 C 1S 0.05781 -0.00581 -0.00596 0.00558 0.06866 2 2S -0.11591 0.01005 0.01313 -0.01086 -0.14101 3 2PX 0.08809 -0.03563 -0.03378 0.11965 0.06740 4 2PY -0.12795 -0.00866 -0.00482 0.12130 0.08165 5 2PZ 0.08044 -0.05548 -0.06812 0.12514 0.06352 6 3S -0.10823 0.02377 0.01903 -0.01961 -0.15356 7 3PX 0.02586 -0.00723 -0.00868 0.03777 0.02544 8 3PY -0.02598 -0.00465 -0.00353 0.03413 0.03605 9 3PZ 0.02628 -0.01629 -0.02271 0.03900 0.02715 10 4XX 0.00659 -0.00037 0.00104 0.00067 0.00256 11 4YY -0.00364 0.00078 0.00125 -0.00221 0.00867 12 4ZZ 0.00337 -0.00009 -0.00099 -0.00282 -0.00199 13 4XY -0.00489 0.00004 0.00049 0.00197 -0.00850 14 4XZ 0.00027 -0.00072 -0.00019 -0.00166 -0.00581 15 4YZ -0.00464 0.00032 0.00041 0.00049 -0.00855 16 2 C 1S -0.10043 0.01558 0.00860 0.01138 -0.06068 17 2S 0.20277 -0.03235 -0.01628 -0.02679 0.12515 18 2PX 0.01261 0.01480 0.05198 -0.00974 0.07962 19 2PY -0.07702 -0.04608 -0.04688 0.19474 -0.12114 20 2PZ -0.00585 -0.01741 -0.02623 0.00112 0.00925 21 3S 0.19305 -0.03429 -0.02155 -0.02380 0.14776 22 3PX 0.01068 0.01155 0.01837 0.00798 0.03123 23 3PY -0.03296 -0.02216 -0.02181 0.08410 -0.04747 24 3PZ -0.00731 -0.00759 -0.00784 0.00763 -0.00612 25 4XX -0.00762 0.00147 0.00369 0.00044 -0.00840 26 4YY 0.00386 -0.00072 0.00074 -0.00234 0.01124 27 4ZZ -0.00804 0.00312 0.00023 -0.00120 -0.00978 28 4XY -0.00101 -0.00026 0.00209 -0.00109 -0.00079 29 4XZ -0.00064 -0.00171 0.00080 -0.00175 -0.00523 30 4YZ 0.00141 0.00018 -0.00131 -0.00126 0.00179 31 3 C 1S -0.10046 0.01557 0.00856 0.01135 0.06068 32 2S 0.20284 -0.03233 -0.01619 -0.02675 -0.12514 33 2PX 0.01257 0.01491 0.05214 -0.00987 -0.07978 34 2PY 0.07702 0.04618 0.04692 -0.19464 -0.12104 35 2PZ -0.00576 -0.01733 -0.02614 0.00079 -0.00945 36 3S 0.19313 -0.03433 -0.02153 -0.02372 -0.14780 37 3PX 0.01069 0.01160 0.01841 0.00793 -0.03129 38 3PY 0.03296 0.02222 0.02186 -0.08414 -0.04744 39 3PZ -0.00726 -0.00756 -0.00780 0.00749 0.00606 40 4XX -0.00762 0.00146 0.00368 0.00044 0.00840 41 4YY 0.00386 -0.00072 0.00075 -0.00234 -0.01124 42 4ZZ -0.00804 0.00312 0.00023 -0.00120 0.00978 43 4XY 0.00102 0.00026 -0.00210 0.00110 -0.00081 44 4XZ -0.00064 -0.00172 0.00079 -0.00175 0.00523 45 4YZ -0.00138 -0.00019 0.00131 0.00125 0.00174 46 4 C 1S 0.05774 -0.00577 -0.00591 0.00562 -0.06866 47 2S -0.11577 0.00996 0.01302 -0.01095 0.14101 48 2PX 0.08824 -0.03561 -0.03374 0.11953 -0.06727 49 2PY 0.12780 0.00874 0.00490 -0.12167 0.08183 50 2PZ 0.08063 -0.05546 -0.06807 0.12493 -0.06334 51 3S -0.10814 0.02373 0.01897 -0.01973 0.15359 52 3PX 0.02587 -0.00719 -0.00864 0.03773 -0.02538 53 3PY 0.02595 0.00466 0.00353 -0.03423 0.03613 54 3PZ 0.02630 -0.01625 -0.02267 0.03894 -0.02707 55 4XX 0.00660 -0.00037 0.00104 0.00067 -0.00258 56 4YY -0.00367 0.00079 0.00126 -0.00220 -0.00863 57 4ZZ 0.00338 -0.00009 -0.00100 -0.00282 0.00196 58 4XY 0.00487 -0.00003 -0.00048 -0.00197 -0.00851 59 4XZ 0.00029 -0.00072 -0.00019 -0.00166 0.00579 60 4YZ 0.00462 -0.00032 -0.00041 -0.00048 -0.00858 61 5 H 1S -0.06387 0.03492 0.03926 -0.11517 -0.13648 62 2S -0.02655 0.02239 0.02499 -0.08179 -0.08573 63 6 H 1S -0.06380 0.03486 0.03917 -0.11522 0.13645 64 2S -0.02653 0.02238 0.02495 -0.08182 0.08571 65 7 C 1S 0.01284 -0.01130 -0.00254 0.00041 0.00053 66 2S -0.02945 0.02327 0.00427 -0.00140 -0.00348 67 2PX -0.03283 -0.04712 -0.05285 -0.05240 -0.05577 68 2PY -0.06507 -0.20817 -0.03742 -0.07081 -0.00315 69 2PZ 0.00864 -0.14877 0.06080 -0.00733 -0.02285 70 3S -0.01310 0.04137 0.01188 0.00773 0.00197 71 3PX -0.00909 -0.00982 -0.02866 -0.02083 -0.01925 72 3PY -0.01987 -0.06529 -0.01356 -0.02150 -0.00887 73 3PZ 0.00789 -0.05095 0.02997 -0.00159 0.00148 74 4XX 0.00200 -0.00186 -0.00641 -0.00145 -0.00224 75 4YY -0.00120 0.00218 0.00006 -0.00027 0.00175 76 4ZZ 0.00207 0.00273 0.00668 0.00316 0.00097 77 4XY -0.00068 -0.00497 -0.00234 -0.00557 0.00606 78 4XZ -0.00181 -0.00161 0.00135 -0.00178 -0.00415 79 4YZ -0.00098 -0.00037 -0.00041 0.00024 0.00247 80 8 H 1S 0.01092 0.13596 0.00217 0.02906 0.02160 81 2S 0.00774 0.08377 0.00494 0.01459 0.01650 82 9 C 1S 0.01302 -0.01131 -0.00253 0.00039 -0.00055 83 2S -0.02983 0.02330 0.00424 -0.00135 0.00353 84 2PX -0.03293 -0.04695 -0.05283 -0.05227 0.05580 85 2PY 0.06481 0.20848 0.03730 0.07084 -0.00319 86 2PZ 0.00884 -0.14838 0.06093 -0.00713 0.02266 87 3S -0.01349 0.04136 0.01194 0.00769 -0.00194 88 3PX -0.00911 -0.00980 -0.02865 -0.02078 0.01925 89 3PY 0.01982 0.06543 0.01349 0.02154 -0.00888 90 3PZ 0.00795 -0.05086 0.03005 -0.00156 -0.00157 91 4XX 0.00201 -0.00186 -0.00640 -0.00144 0.00223 92 4YY -0.00119 0.00215 0.00006 -0.00028 -0.00176 93 4ZZ 0.00208 0.00275 0.00668 0.00316 -0.00096 94 4XY 0.00067 0.00498 0.00234 0.00559 0.00605 95 4XZ -0.00183 -0.00160 0.00135 -0.00177 0.00417 96 4YZ 0.00099 0.00036 0.00040 -0.00025 0.00246 97 10 H 1S 0.01066 0.13595 0.00210 0.02901 -0.02148 98 2S 0.00761 0.08375 0.00490 0.01455 -0.01641 99 11 H 1S 0.11654 0.01265 0.02179 -0.11114 -0.13424 100 2S 0.04981 0.01110 0.01475 -0.06454 -0.08427 101 12 H 1S 0.11653 0.01259 0.02173 -0.11122 0.13426 102 2S 0.04981 0.01106 0.01472 -0.06461 0.08429 103 13 C 1S 0.04254 -0.01093 0.00716 0.00496 -0.04758 104 2S -0.08542 0.02341 -0.01598 -0.00827 0.09546 105 2PX -0.02095 0.01135 0.11062 -0.01841 0.00287 106 2PY 0.08224 0.00273 0.02265 -0.08597 0.03675 107 2PZ -0.10014 0.06088 0.00881 -0.09238 0.10070 108 3S -0.08349 0.02135 -0.01810 -0.03042 0.12910 109 3PX -0.00887 -0.00203 0.04730 -0.00938 0.00626 110 3PY 0.02529 0.00229 0.00265 -0.03827 0.00881 111 3PZ -0.03443 0.02303 -0.00579 -0.03547 0.04444 112 4XX -0.00223 0.00181 0.00382 -0.00453 0.00649 113 4YY -0.00233 0.00128 -0.00083 -0.00069 -0.00798 114 4ZZ 0.00775 -0.00193 -0.00221 0.00159 -0.00278 115 4XY -0.00142 0.00023 0.00060 0.00113 0.00071 116 4XZ 0.00352 -0.00153 0.00046 0.00308 -0.00259 117 4YZ -0.00493 -0.00033 -0.00103 0.00360 0.00968 118 14 H 1S -0.04011 0.02252 0.06303 -0.03818 0.06613 119 2S -0.01544 0.02012 0.05457 -0.01539 0.03475 120 15 H 1S -0.04534 0.02696 -0.03567 -0.04742 0.08687 121 2S -0.02103 0.01430 -0.01688 -0.03212 0.05390 122 16 C 1S 0.04250 -0.01093 0.00712 0.00494 0.04760 123 2S -0.08535 0.02340 -0.01589 -0.00822 -0.09549 124 2PX -0.02103 0.01135 0.11059 -0.01834 -0.00297 125 2PY -0.08209 -0.00283 -0.02279 0.08612 0.03686 126 2PZ -0.10026 0.06086 0.00882 -0.09220 -0.10063 127 3S -0.08339 0.02132 -0.01802 -0.03034 -0.12915 128 3PX -0.00889 -0.00203 0.04727 -0.00934 -0.00632 129 3PY -0.02524 -0.00231 -0.00270 0.03834 0.00888 130 3PZ -0.03446 0.02303 -0.00575 -0.03540 -0.04443 131 4XX -0.00222 0.00181 0.00383 -0.00452 -0.00649 132 4YY -0.00235 0.00127 -0.00084 -0.00068 0.00795 133 4ZZ 0.00776 -0.00192 -0.00222 0.00158 0.00281 134 4XY 0.00141 -0.00023 -0.00061 -0.00113 0.00072 135 4XZ 0.00353 -0.00154 0.00045 0.00308 0.00260 136 4YZ 0.00490 0.00033 0.00103 -0.00361 0.00969 137 17 H 1S -0.04006 0.02249 0.06308 -0.03812 -0.06614 138 2S -0.01543 0.02012 0.05459 -0.01535 -0.03472 139 18 H 1S -0.04532 0.02696 -0.03558 -0.04742 -0.08685 140 2S -0.02102 0.01430 -0.01684 -0.03211 -0.05388 141 19 O 1S -0.00802 -0.02287 -0.00112 -0.01701 -0.00319 142 2S 0.02017 0.05215 0.00201 0.03816 0.00617 143 2PX 0.00336 0.03832 -0.13221 -0.02276 -0.06699 144 2PY 0.03225 0.17753 0.04776 0.09699 0.01088 145 2PZ 0.01473 -0.05126 0.13447 0.03404 -0.06720 146 3S 0.02138 0.07580 0.00334 0.06357 0.01885 147 3PX 0.00565 0.02679 -0.07503 -0.01038 -0.03649 148 3PY 0.01895 0.10538 0.02874 0.05781 0.00352 149 3PZ 0.00950 -0.02510 0.07972 0.02029 -0.03574 150 4XX 0.00211 0.00612 0.00224 0.00317 -0.00071 151 4YY -0.00196 -0.01499 -0.00440 -0.00824 -0.00141 152 4ZZ 0.00091 0.00754 0.00192 0.00243 -0.00013 153 4XY -0.00247 -0.01010 0.00758 -0.00102 0.00305 154 4XZ -0.00008 0.00437 -0.00023 0.00146 0.00053 155 4YZ -0.00222 -0.00182 -0.01077 -0.00479 0.00269 156 20 O 1S -0.00797 -0.02287 -0.00112 -0.01701 0.00316 157 2S 0.02007 0.05216 0.00201 0.03816 -0.00612 158 2PX 0.00294 0.03827 -0.13230 -0.02271 0.06691 159 2PY -0.03240 -0.17749 -0.04794 -0.09704 0.01059 160 2PZ 0.01431 -0.05154 0.13435 0.03400 0.06733 161 3S 0.02122 0.07580 0.00337 0.06354 -0.01874 162 3PX 0.00545 0.02676 -0.07509 -0.01036 0.03644 163 3PY -0.01903 -0.10538 -0.02884 -0.05785 0.00336 164 3PZ 0.00929 -0.02527 0.07964 0.02025 0.03581 165 4XX 0.00212 0.00613 0.00223 0.00317 0.00071 166 4YY -0.00198 -0.01501 -0.00443 -0.00826 0.00139 167 4ZZ 0.00092 0.00755 0.00195 0.00244 0.00014 168 4XY 0.00245 0.01008 -0.00759 0.00101 0.00305 169 4XZ -0.00006 0.00438 -0.00024 0.00147 -0.00051 170 4YZ 0.00220 0.00178 0.01076 0.00477 0.00270 171 21 C 1S -0.00412 -0.01446 -0.00170 0.00101 0.00001 172 2S 0.01026 0.03235 0.00152 -0.00266 -0.00001 173 2PX 0.01817 0.19704 -0.16165 0.02034 -0.00015 174 2PY 0.00021 -0.00016 -0.00018 -0.00018 -0.07631 175 2PZ 0.01335 0.06165 0.29224 0.11445 0.00015 176 3S 0.01064 0.04614 0.01173 0.00613 0.00000 177 3PX 0.00931 0.07373 -0.07517 0.00515 -0.00006 178 3PY 0.00006 -0.00005 -0.00007 -0.00008 -0.03030 179 3PZ 0.00681 0.01506 0.11748 0.04976 0.00006 180 4XX -0.00072 -0.00217 -0.00518 -0.00282 -0.00001 181 4YY 0.00082 -0.00330 -0.00295 0.00015 -0.00001 182 4ZZ -0.00070 0.00216 0.00725 0.00198 0.00001 183 4XY -0.00001 0.00001 0.00000 0.00001 0.00342 184 4XZ -0.00230 -0.01383 -0.00293 -0.00588 0.00000 185 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00250 186 22 H 1S 0.00938 0.09678 -0.12049 -0.00900 -0.00011 187 2S 0.00391 0.05974 -0.06858 -0.00105 -0.00007 188 23 H 1S 0.00597 0.03495 0.16512 0.05585 0.00013 189 2S -0.00202 0.02820 0.10302 0.03190 0.00009 26 27 28 29 30 O O O O O Eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40648 -0.39956 1 1 C 1S -0.00141 -0.00619 -0.00354 0.00557 -0.00396 2 2S 0.00457 0.00985 0.00965 -0.01247 0.01198 3 2PX -0.02268 -0.00897 -0.05311 -0.15100 0.13030 4 2PY 0.06926 -0.00624 0.01524 0.18297 0.01866 5 2PZ -0.06562 -0.03156 0.01820 -0.07806 0.16164 6 3S -0.00559 0.02653 0.00144 -0.01467 0.01996 7 3PX -0.00773 0.00408 -0.02729 -0.05868 0.01894 8 3PY 0.02221 0.00779 0.00636 0.06701 0.03739 9 3PZ -0.02952 -0.01108 0.01264 -0.02594 0.03721 10 4XX 0.00117 0.00058 -0.00277 -0.00383 0.00132 11 4YY 0.00107 -0.00171 0.00107 0.00236 -0.00744 12 4ZZ -0.00207 -0.00057 0.00215 0.00279 0.00138 13 4XY 0.00172 0.00148 -0.00064 0.00143 -0.00775 14 4XZ -0.00013 -0.00048 0.00132 -0.00122 0.00132 15 4YZ 0.00064 0.00323 0.00079 0.00118 -0.01109 16 2 C 1S -0.00064 0.02362 -0.00215 0.00060 -0.02879 17 2S -0.00163 -0.05020 0.00587 -0.00138 0.06686 18 2PX 0.11465 0.01346 -0.01737 0.12462 -0.10453 19 2PY 0.00995 0.02276 -0.00581 -0.02353 0.25101 20 2PZ 0.02772 -0.02693 0.06190 0.23325 0.02920 21 3S 0.01698 -0.06038 0.00554 0.00541 0.09677 22 3PX 0.04376 0.00249 -0.01279 0.03767 -0.04682 23 3PY 0.02199 0.00509 -0.00259 -0.00150 0.07412 24 3PZ 0.00371 -0.02486 0.02407 0.08413 0.00998 25 4XX 0.00045 0.00143 0.00084 -0.00452 0.00003 26 4YY 0.00181 -0.00312 -0.00033 0.00209 -0.01130 27 4ZZ -0.00175 0.00501 -0.00088 0.00367 0.00286 28 4XY 0.00394 0.00071 -0.00137 0.00135 -0.00223 29 4XZ 0.00397 -0.00166 -0.00059 -0.00424 -0.00024 30 4YZ 0.00044 -0.00099 0.00216 0.00482 -0.00103 31 3 C 1S -0.00167 -0.02358 -0.00215 0.00058 0.02877 32 2S 0.00058 0.05024 0.00586 -0.00134 -0.06684 33 2PX 0.11387 -0.01855 -0.01735 0.12449 0.10500 34 2PY -0.00934 0.02326 0.00586 0.02276 0.25094 35 2PZ 0.02896 0.02583 0.06191 0.23324 -0.02842 36 3S 0.01964 0.05961 0.00553 0.00550 -0.09669 37 3PX 0.04358 -0.00443 -0.01277 0.03761 0.04698 38 3PY -0.02189 0.00607 0.00260 0.00123 0.07411 39 3PZ 0.00483 0.02476 0.02410 0.08413 -0.00978 40 4XX 0.00038 -0.00145 0.00085 -0.00453 -0.00004 41 4YY 0.00194 0.00304 -0.00032 0.00209 0.01131 42 4ZZ -0.00196 -0.00493 -0.00089 0.00366 -0.00287 43 4XY -0.00391 0.00088 0.00137 -0.00133 -0.00222 44 4XZ 0.00404 0.00148 -0.00059 -0.00426 0.00024 45 4YZ -0.00048 -0.00096 -0.00216 -0.00482 -0.00101 46 4 C 1S -0.00118 0.00625 -0.00355 0.00559 0.00395 47 2S 0.00423 -0.01007 0.00967 -0.01250 -0.01196 48 2PX -0.02238 0.00989 -0.05319 -0.15101 -0.13054 49 2PY -0.06929 -0.00320 -0.01518 -0.18271 0.01876 50 2PZ -0.06424 0.03440 0.01814 -0.07809 -0.16162 51 3S -0.00664 -0.02624 0.00144 -0.01475 -0.01999 52 3PX -0.00795 -0.00374 -0.02732 -0.05874 -0.01902 53 3PY -0.02177 0.00877 -0.00632 -0.06693 0.03733 54 3PZ -0.02904 0.01238 0.01263 -0.02601 -0.03715 55 4XX 0.00113 -0.00063 -0.00277 -0.00384 -0.00135 56 4YY 0.00114 0.00165 0.00108 0.00236 0.00749 57 4ZZ -0.00204 0.00067 0.00214 0.00278 -0.00141 58 4XY -0.00166 0.00156 0.00064 -0.00140 -0.00774 59 4XZ -0.00011 0.00049 0.00132 -0.00123 -0.00135 60 4YZ -0.00050 0.00326 -0.00080 -0.00115 -0.01107 61 5 H 1S 0.01437 0.02401 0.01001 0.02131 -0.11818 62 2S 0.00947 0.02226 0.00750 0.02061 -0.11368 63 6 H 1S 0.01336 -0.02458 0.01006 0.02109 0.11819 64 2S 0.00850 -0.02263 0.00753 0.02040 0.11370 65 7 C 1S 0.00520 -0.03949 -0.00835 -0.00530 -0.00940 66 2S -0.01319 0.07856 0.02253 0.01020 0.01453 67 2PX -0.00771 -0.13644 0.15804 -0.04208 0.00855 68 2PY 0.00744 -0.07092 -0.02778 0.01888 -0.00451 69 2PZ 0.07601 -0.19554 0.14090 -0.06018 -0.02234 70 3S -0.00194 0.13032 0.01892 0.01854 0.06712 71 3PX -0.00249 -0.04034 0.05948 -0.00975 0.00019 72 3PY 0.00114 0.00036 -0.01218 0.00249 0.02431 73 3PZ 0.03455 -0.05437 0.05108 -0.02257 -0.01340 74 4XX 0.00303 -0.01070 0.00344 -0.00601 0.00227 75 4YY -0.00135 0.00375 -0.00225 0.00232 -0.00243 76 4ZZ -0.00106 0.00186 -0.00325 0.00236 -0.00170 77 4XY -0.00227 0.01431 -0.00454 0.00074 -0.00111 78 4XZ -0.00290 -0.00637 0.00580 -0.00248 -0.00029 79 4YZ -0.00072 0.02158 -0.00483 0.00060 0.00368 80 8 H 1S -0.03928 0.18186 -0.06454 0.02775 0.01498 81 2S -0.02919 0.14477 -0.05515 0.01822 0.00380 82 9 C 1S 0.00696 0.03921 -0.00832 -0.00533 0.00943 83 2S -0.01668 -0.07788 0.02247 0.01026 -0.01460 84 2PX -0.00155 0.13645 0.15813 -0.04214 -0.00843 85 2PY -0.01079 -0.07097 0.02740 -0.01869 -0.00395 86 2PZ 0.08480 0.19171 0.14107 -0.06037 0.02205 87 3S -0.00779 -0.13011 0.01885 0.01874 -0.06724 88 3PX -0.00065 0.04037 0.05953 -0.00977 -0.00010 89 3PY -0.00121 0.00026 0.01207 -0.00249 0.02445 90 3PZ 0.03698 0.05275 0.05116 -0.02260 0.01334 91 4XX 0.00351 0.01057 0.00346 -0.00603 -0.00226 92 4YY -0.00153 -0.00376 -0.00226 0.00232 0.00240 93 4ZZ -0.00114 -0.00175 -0.00325 0.00237 0.00174 94 4XY 0.00291 0.01416 0.00453 -0.00074 -0.00113 95 4XZ -0.00261 0.00653 0.00581 -0.00248 0.00031 96 4YZ 0.00169 0.02151 0.00484 -0.00062 0.00367 97 10 H 1S -0.04748 -0.17983 -0.06464 0.02791 -0.01465 98 2S -0.03572 -0.14324 -0.05522 0.01835 -0.00352 99 11 H 1S 0.00452 0.03340 0.00109 0.01412 0.13790 100 2S 0.00868 0.02218 0.00160 0.01500 0.13994 101 12 H 1S 0.00322 -0.03352 0.00100 0.01425 -0.13789 102 2S 0.00783 -0.02251 0.00151 0.01513 -0.13996 103 13 C 1S -0.00427 0.01540 0.00367 -0.00177 0.00810 104 2S 0.00925 -0.03285 -0.00818 0.00574 -0.01553 105 2PX 0.21466 -0.02337 -0.08690 -0.11622 0.12067 106 2PY -0.00524 -0.01278 0.03035 0.13171 0.01364 107 2PZ -0.12505 -0.04564 -0.02087 -0.16191 0.08061 108 3S 0.01678 -0.04485 -0.00704 0.00532 -0.05020 109 3PX 0.10092 0.00125 -0.03790 -0.05321 0.05863 110 3PY 0.00443 -0.01060 0.01205 0.06098 0.03101 111 3PZ -0.04675 -0.02119 -0.00908 -0.07285 0.02689 112 4XX 0.00012 -0.00260 -0.00136 -0.00505 0.00358 113 4YY 0.00077 0.00217 -0.00103 -0.00189 0.00493 114 4ZZ -0.00292 0.00081 0.00195 0.00497 -0.00674 115 4XY 0.00233 -0.00148 -0.00095 -0.00076 0.00736 116 4XZ 0.00786 0.00114 -0.00197 -0.00162 -0.00209 117 4YZ -0.00043 -0.00380 -0.00058 -0.00227 0.00154 118 14 H 1S 0.08745 -0.03654 -0.04327 -0.06241 0.07971 119 2S 0.04887 -0.02863 -0.03352 -0.04784 0.07170 120 15 H 1S -0.12886 -0.02661 0.02746 0.00672 -0.01904 121 2S -0.10130 -0.01258 0.02209 0.00444 -0.01058 122 16 C 1S -0.00492 -0.01519 0.00364 -0.00176 -0.00812 123 2S 0.01064 0.03240 -0.00813 0.00571 0.01556 124 2PX 0.21548 0.01362 -0.08696 -0.11625 -0.12054 125 2PY 0.00472 -0.01324 -0.03027 -0.13136 0.01384 126 2PZ -0.12295 0.05116 -0.02087 -0.16211 -0.08093 127 3S 0.01866 0.04402 -0.00695 0.00524 0.05031 128 3PX 0.10075 -0.00582 -0.03793 -0.05321 -0.05856 129 3PY -0.00492 -0.01048 -0.01201 -0.06085 0.03107 130 3PZ -0.04581 0.02326 -0.00907 -0.07296 -0.02698 131 4XX 0.00024 0.00259 -0.00136 -0.00505 -0.00358 132 4YY 0.00068 -0.00219 -0.00104 -0.00189 -0.00494 133 4ZZ -0.00296 -0.00068 0.00196 0.00497 0.00674 134 4XY -0.00240 -0.00138 0.00096 0.00076 0.00735 135 4XZ 0.00779 -0.00150 -0.00196 -0.00160 0.00213 136 4YZ 0.00028 -0.00382 0.00057 0.00226 0.00152 137 17 H 1S 0.08900 0.03253 -0.04327 -0.06233 -0.07966 138 2S 0.05012 0.02637 -0.03354 -0.04777 -0.07170 139 18 H 1S -0.12757 0.03243 0.02749 0.00661 0.01881 140 2S -0.10066 0.01717 0.02210 0.00437 0.01036 141 19 O 1S 0.00395 -0.01654 0.02447 -0.00765 -0.00124 142 2S -0.00906 0.03658 -0.05358 0.01536 0.00034 143 2PX -0.00663 -0.21708 -0.21741 0.05717 -0.04265 144 2PY 0.02287 0.03230 0.02868 0.01733 0.03439 145 2PZ -0.06366 -0.12104 -0.16114 0.06554 0.05201 146 3S -0.02075 0.08340 -0.10845 0.03556 0.00929 147 3PX -0.00171 -0.11706 -0.11979 0.03172 -0.03050 148 3PY 0.01747 0.00959 0.01043 0.01261 0.02074 149 3PZ -0.03397 -0.05927 -0.08942 0.04129 0.03666 150 4XX 0.00501 -0.00017 0.00672 -0.00200 0.00061 151 4YY -0.00245 -0.00215 -0.00248 -0.00123 -0.00218 152 4ZZ -0.00246 -0.00438 0.00308 -0.00037 -0.00130 153 4XY -0.00147 0.00910 0.00851 -0.00233 0.00110 154 4XZ -0.00188 -0.00152 0.00475 -0.00053 -0.00143 155 4YZ 0.00485 0.00508 0.00619 -0.00322 -0.00198 156 20 O 1S 0.00470 0.01635 0.02449 -0.00768 0.00135 157 2S -0.01070 -0.03614 -0.05362 0.01541 -0.00056 158 2PX 0.00320 0.21737 -0.21722 0.05698 0.04273 159 2PY -0.02130 0.03306 -0.02811 -0.01759 0.03511 160 2PZ -0.05812 0.12399 -0.16120 0.06546 -0.05203 161 3S -0.02450 -0.08236 -0.10855 0.03569 -0.00980 162 3PX 0.00359 0.11711 -0.11968 0.03160 0.03052 163 3PY -0.01698 0.01026 -0.01011 -0.01275 0.02119 164 3PZ -0.03126 0.06083 -0.08946 0.04125 -0.03669 165 4XX 0.00501 -0.00004 0.00671 -0.00200 -0.00062 166 4YY -0.00234 0.00225 -0.00244 -0.00125 0.00224 167 4ZZ -0.00227 0.00449 0.00307 -0.00037 0.00130 168 4XY 0.00188 0.00903 -0.00852 0.00233 0.00111 169 4XZ -0.00181 0.00162 0.00473 -0.00052 0.00143 170 4YZ -0.00461 0.00529 -0.00620 0.00322 -0.00198 171 21 C 1S 0.00236 -0.00005 -0.02917 0.00247 -0.00004 172 2S -0.00773 0.00016 0.06150 -0.00451 0.00009 173 2PX 0.19385 -0.00455 0.21812 -0.06922 -0.00030 174 2PY -0.00458 -0.20499 -0.00036 0.00011 -0.02049 175 2PZ -0.14789 0.00300 0.19164 0.00806 -0.00017 176 3S -0.00553 0.00011 0.07672 0.00022 0.00011 177 3PX 0.06268 -0.00149 0.08781 -0.01845 -0.00014 178 3PY -0.00216 -0.09709 -0.00014 0.00004 -0.00146 179 3PZ -0.06412 0.00130 0.07667 0.01186 -0.00008 180 4XX 0.01190 -0.00027 0.01438 -0.00650 -0.00001 181 4YY -0.00488 0.00011 -0.03281 0.00882 -0.00001 182 4ZZ -0.00637 0.00015 0.01646 -0.00244 0.00001 183 4XY 0.00014 0.00649 -0.00001 0.00000 -0.00070 184 4XZ -0.00453 0.00012 -0.00711 0.00081 0.00002 185 4YZ 0.00019 0.00821 -0.00004 0.00001 0.00490 186 22 H 1S 0.13325 -0.00305 0.12824 -0.04845 -0.00011 187 2S 0.10777 -0.00246 0.09161 -0.04209 -0.00011 188 23 H 1S -0.09208 0.00198 0.13275 -0.00310 -0.00003 189 2S -0.05372 0.00114 0.09187 -0.01989 -0.00003 31 32 33 34 35 O O O O O Eigenvalues -- -0.38838 -0.38588 -0.37218 -0.35579 -0.34716 1 1 C 1S -0.00248 0.02008 -0.01224 -0.00642 0.00410 2 2S 0.00737 -0.04630 0.02435 0.01316 -0.00478 3 2PX -0.01477 -0.08418 0.05070 -0.05056 -0.02727 4 2PY 0.02459 -0.23842 0.00005 -0.08563 0.00110 5 2PZ 0.02352 -0.09550 0.01004 0.10280 -0.02508 6 3S -0.01287 -0.06433 0.08280 0.01965 -0.04666 7 3PX -0.01191 -0.03059 0.03246 -0.02978 -0.02511 8 3PY 0.01564 -0.07006 0.01156 -0.03445 0.00051 9 3PZ 0.01139 -0.03075 0.01661 0.05303 -0.02060 10 4XX -0.00200 0.00481 0.00352 -0.00354 -0.00028 11 4YY 0.00064 -0.00632 -0.00527 -0.00089 0.00150 12 4ZZ 0.00086 0.00892 -0.00094 0.00337 0.00086 13 4XY -0.00060 0.00125 -0.00184 -0.00193 0.00172 14 4XZ 0.00027 0.00687 0.00212 0.00307 -0.00052 15 4YZ 0.00077 0.00274 0.00083 0.00120 0.00182 16 2 C 1S -0.00406 -0.00098 -0.00385 -0.01060 0.00196 17 2S 0.00779 0.00372 0.01261 0.02601 -0.00728 18 2PX -0.00031 -0.00006 0.06244 -0.11233 0.01395 19 2PY 0.01187 0.05200 0.14656 0.02064 -0.03837 20 2PZ 0.03030 0.01810 -0.04082 0.06542 0.01657 21 3S 0.02092 0.00003 -0.01678 0.01803 0.02530 22 3PX -0.00978 -0.01230 0.06283 -0.05859 -0.01448 23 3PY -0.00151 0.00962 0.02505 0.00745 -0.00870 24 3PZ -0.00557 -0.01917 -0.01875 0.04514 -0.00210 25 4XX -0.00045 0.00126 0.00636 0.00090 -0.00093 26 4YY 0.00025 -0.00416 -0.00710 -0.00407 0.00173 27 4ZZ -0.00113 0.00077 0.00063 -0.00309 -0.00005 28 4XY -0.00198 0.00742 0.00243 -0.00198 0.00057 29 4XZ 0.00168 0.00068 0.00399 0.00788 -0.00095 30 4YZ 0.00300 0.01012 -0.00177 0.00221 0.00063 31 3 C 1S -0.00414 -0.00098 0.00385 -0.01064 -0.00196 32 2S 0.00799 0.00370 -0.01260 0.02609 0.00728 33 2PX -0.00079 -0.00008 -0.06262 -0.11233 -0.01390 34 2PY -0.01236 -0.05197 0.14661 -0.02085 -0.03826 35 2PZ 0.03045 0.01801 0.04116 0.06554 -0.01666 36 3S 0.02108 0.00005 0.01674 0.01805 -0.02529 37 3PX -0.01003 -0.01230 -0.06296 -0.05848 0.01452 38 3PY 0.00151 -0.00959 0.02511 -0.00747 -0.00874 39 3PZ -0.00556 -0.01916 0.01888 0.04519 0.00206 40 4XX -0.00045 0.00125 -0.00636 0.00091 0.00092 41 4YY 0.00023 -0.00411 0.00710 -0.00407 -0.00173 42 4ZZ -0.00112 0.00074 -0.00065 -0.00310 0.00005 43 4XY 0.00200 -0.00743 0.00245 0.00195 0.00056 44 4XZ 0.00168 0.00065 -0.00397 0.00790 0.00095 45 4YZ -0.00300 -0.01014 -0.00175 -0.00222 0.00062 46 4 C 1S -0.00247 0.02007 0.01222 -0.00644 -0.00409 47 2S 0.00738 -0.04629 -0.02431 0.01320 0.00477 48 2PX -0.01450 -0.08396 -0.05076 -0.05039 0.02732 49 2PY -0.02464 0.23866 0.00029 0.08552 0.00091 50 2PZ 0.02395 -0.09516 -0.00977 0.10298 0.02498 51 3S -0.01283 -0.06436 -0.08272 0.01987 0.04664 52 3PX -0.01189 -0.03052 -0.03250 -0.02965 0.02515 53 3PY -0.01577 0.07017 0.01171 0.03437 0.00041 54 3PZ 0.01151 -0.03067 -0.01646 0.05316 0.02054 55 4XX -0.00201 0.00481 -0.00354 -0.00353 0.00028 56 4YY 0.00063 -0.00631 0.00527 -0.00090 -0.00150 57 4ZZ 0.00087 0.00891 0.00095 0.00337 -0.00086 58 4XY 0.00062 -0.00128 -0.00182 0.00193 0.00171 59 4XZ 0.00027 0.00686 -0.00211 0.00308 0.00052 60 4YZ -0.00074 -0.00278 0.00084 -0.00121 0.00182 61 5 H 1S -0.00848 0.12971 -0.00803 0.01038 0.01843 62 2S -0.00417 0.13144 -0.00691 0.01035 0.01735 63 6 H 1S -0.00881 0.12974 0.00802 0.01037 -0.01846 64 2S -0.00447 0.13147 0.00689 0.01036 -0.01738 65 7 C 1S 0.01572 -0.00160 -0.01069 -0.00252 -0.03204 66 2S -0.03538 0.00302 0.01987 0.01058 0.07144 67 2PX 0.10960 -0.02801 -0.07146 0.12408 0.07257 68 2PY -0.25427 0.00015 -0.00314 0.16239 0.00522 69 2PZ -0.09159 0.00570 0.07712 -0.14179 0.05692 70 3S -0.06190 0.00347 0.05623 0.00644 0.12182 71 3PX 0.05742 -0.00817 -0.05460 0.08426 -0.01024 72 3PY -0.06214 0.00315 0.01753 0.04985 0.05837 73 3PZ -0.03855 0.01194 0.04068 -0.08692 -0.00200 74 4XX 0.00967 -0.00188 -0.00526 -0.00070 0.00574 75 4YY -0.00922 0.00046 -0.00240 0.00531 -0.01188 76 4ZZ 0.00760 0.00162 0.00732 -0.00776 0.00279 77 4XY 0.00747 -0.00123 0.00577 0.00094 0.00354 78 4XZ 0.00775 -0.00118 -0.00024 -0.00498 0.00865 79 4YZ 0.00604 0.00064 -0.00470 -0.00585 0.00244 80 8 H 1S 0.11567 0.00442 -0.01114 -0.03134 -0.00176 81 2S 0.11045 0.01185 -0.01594 -0.04248 -0.01615 82 9 C 1S 0.01571 -0.00160 0.01067 -0.00248 0.03205 83 2S -0.03537 0.00302 -0.01980 0.01051 -0.07145 84 2PX 0.10984 -0.02797 0.07164 0.12387 -0.07266 85 2PY 0.25441 -0.00016 -0.00378 -0.16218 0.00540 86 2PZ -0.09133 0.00569 -0.07733 -0.14201 -0.05689 87 3S -0.06182 0.00346 -0.05613 0.00645 -0.12187 88 3PX 0.05749 -0.00815 0.05472 0.08419 0.01022 89 3PY 0.06221 -0.00318 0.01739 -0.04987 0.05837 90 3PZ -0.03853 0.01194 -0.04078 -0.08692 0.00211 91 4XX 0.00966 -0.00187 0.00524 -0.00073 -0.00573 92 4YY -0.00920 0.00046 0.00244 0.00530 0.01187 93 4ZZ 0.00758 0.00162 -0.00736 -0.00772 -0.00278 94 4XY -0.00748 0.00124 0.00576 -0.00094 0.00358 95 4XZ 0.00772 -0.00118 0.00024 -0.00497 -0.00865 96 4YZ -0.00611 -0.00064 -0.00466 0.00589 0.00247 97 10 H 1S 0.11579 0.00441 0.01095 -0.03128 0.00177 98 2S 0.11052 0.01186 0.01573 -0.04238 0.01616 99 11 H 1S -0.00215 -0.03644 0.08471 -0.02032 -0.02175 100 2S -0.01005 -0.03846 0.09124 -0.02031 -0.01053 101 12 H 1S -0.00191 -0.03648 -0.08469 -0.02024 0.02182 102 2S -0.00975 -0.03851 -0.09121 -0.02020 0.01064 103 13 C 1S -0.00656 -0.01877 0.00309 -0.00179 -0.00015 104 2S 0.01304 0.04164 -0.00174 0.00560 0.00171 105 2PX 0.05804 -0.06981 -0.17245 0.10593 0.03170 106 2PY -0.03761 -0.23058 0.01259 0.05251 -0.00296 107 2PZ -0.06993 -0.14263 0.09063 -0.06579 -0.00860 108 3S 0.03774 0.07138 -0.04571 -0.00575 -0.01205 109 3PX 0.02393 -0.02872 -0.06923 0.04475 0.00088 110 3PY -0.01178 -0.09708 0.04203 0.02226 -0.00787 111 3PZ -0.02596 -0.07918 0.05800 -0.02484 -0.01140 112 4XX -0.00085 -0.01120 -0.00203 0.00431 0.00076 113 4YY 0.00150 0.00684 0.00291 -0.00111 -0.00062 114 4ZZ -0.00215 -0.00186 0.00006 -0.00321 0.00004 115 4XY 0.00018 -0.00040 -0.01237 -0.00007 0.00243 116 4XZ 0.00543 0.00041 -0.00658 0.01133 0.00212 117 4YZ -0.00009 0.00054 0.00354 -0.00007 -0.00005 118 14 H 1S 0.01701 -0.09818 -0.09650 0.07042 0.02197 119 2S -0.00122 -0.09088 -0.10917 0.07229 0.04778 120 15 H 1S -0.05823 -0.06446 0.11651 -0.06750 -0.01941 121 2S -0.05972 -0.05732 0.10207 -0.06970 -0.01897 122 16 C 1S -0.00654 -0.01877 -0.00308 -0.00180 0.00014 123 2S 0.01302 0.04164 0.00170 0.00563 -0.00169 124 2PX 0.05859 -0.06955 0.17270 0.10546 -0.03173 125 2PY 0.03766 0.23088 0.01223 -0.05250 -0.00280 126 2PZ -0.06977 -0.14228 -0.09071 -0.06548 0.00860 127 3S 0.03752 0.07143 0.04563 -0.00574 0.01209 128 3PX 0.02423 -0.02864 0.06936 0.04460 -0.00088 129 3PY 0.01173 0.09726 0.04193 -0.02234 -0.00784 130 3PZ -0.02584 -0.07907 -0.05798 -0.02462 0.01140 131 4XX -0.00083 -0.01120 0.00204 0.00432 -0.00077 132 4YY 0.00151 0.00684 -0.00292 -0.00111 0.00062 133 4ZZ -0.00218 -0.00187 -0.00006 -0.00322 -0.00005 134 4XY -0.00023 0.00041 -0.01239 0.00008 0.00243 135 4XZ 0.00543 0.00043 0.00658 0.01130 -0.00212 136 4YZ 0.00010 -0.00052 0.00353 0.00005 -0.00005 137 17 H 1S 0.01736 -0.09808 0.09677 0.07024 -0.02203 138 2S -0.00094 -0.09077 0.10946 0.07203 -0.04788 139 18 H 1S -0.05842 -0.06458 -0.11657 -0.06709 0.01939 140 2S -0.05988 -0.05742 -0.10212 -0.06933 0.01894 141 19 O 1S 0.04204 -0.00513 -0.00999 -0.01691 -0.03800 142 2S -0.08306 0.01219 0.02409 0.03330 0.07675 143 2PX -0.04273 0.00649 0.14511 0.12713 0.06718 144 2PY -0.23581 0.02279 0.03677 0.10619 0.42876 145 2PZ -0.10985 0.02560 -0.20790 -0.09613 0.02998 146 3S -0.20041 0.01894 0.03403 0.07615 0.14370 147 3PX -0.03237 0.00569 0.10561 0.08696 0.04993 148 3PY -0.14409 0.01531 0.02287 0.07070 0.28863 149 3PZ -0.07349 0.01669 -0.13964 -0.05876 0.02143 150 4XX -0.00323 0.00103 -0.00439 -0.00842 -0.00006 151 4YY 0.01730 -0.00143 -0.00065 -0.00746 -0.02087 152 4ZZ 0.00541 -0.00012 0.00344 0.00722 0.00161 153 4XY 0.00004 -0.00031 -0.00640 -0.00245 -0.00736 154 4XZ 0.00072 0.00017 0.00223 0.00141 -0.00211 155 4YZ 0.00225 -0.00205 0.00780 0.00588 -0.00365 156 20 O 1S 0.04205 -0.00512 0.00992 -0.01690 0.03799 157 2S -0.08309 0.01218 -0.02395 0.03331 -0.07672 158 2PX -0.04278 0.00642 -0.14494 0.12746 -0.06682 159 2PY 0.23602 -0.02285 0.03603 -0.10606 0.42885 160 2PZ -0.10914 0.02567 0.20800 -0.09685 -0.02920 161 3S -0.20043 0.01893 -0.03367 0.07615 -0.14362 162 3PX -0.03243 0.00564 -0.10549 0.08720 -0.04968 163 3PY 0.14424 -0.01534 0.02240 -0.07060 0.28869 164 3PZ -0.07303 0.01674 0.13973 -0.05925 -0.02091 165 4XX -0.00322 0.00103 0.00437 -0.00843 0.00005 166 4YY 0.01730 -0.00144 0.00060 -0.00744 0.02089 167 4ZZ 0.00540 -0.00012 -0.00341 0.00722 -0.00162 168 4XY -0.00003 0.00030 -0.00641 0.00246 -0.00734 169 4XZ 0.00071 0.00017 -0.00224 0.00141 0.00210 170 4YZ -0.00222 0.00206 0.00780 -0.00594 -0.00361 171 21 C 1S -0.03269 0.00014 0.00004 0.02121 0.00001 172 2S 0.07838 0.00079 -0.00010 -0.05261 -0.00001 173 2PX -0.17816 -0.00205 0.00011 -0.02845 -0.00008 174 2PY 0.00010 -0.00002 -0.03362 -0.00013 -0.19041 175 2PZ -0.03347 0.01700 0.00011 0.15465 -0.00016 176 3S 0.09177 0.00133 -0.00012 -0.06901 -0.00001 177 3PX -0.08318 0.00153 0.00006 0.00400 -0.00001 178 3PY 0.00005 -0.00002 -0.01580 -0.00002 -0.01447 179 3PZ -0.03465 0.01634 0.00003 0.03413 -0.00001 180 4XX -0.00204 -0.00068 0.00000 -0.01620 0.00001 181 4YY -0.00918 0.00214 0.00001 0.00339 -0.00003 182 4ZZ 0.00966 -0.00097 -0.00001 0.01463 0.00002 183 4XY -0.00001 0.00000 0.01161 0.00000 0.01991 184 4XZ 0.01078 -0.00093 0.00000 -0.00067 0.00002 185 4YZ -0.00003 0.00000 -0.01044 0.00000 0.01547 186 22 H 1S -0.06401 -0.00485 0.00000 -0.08561 -0.00002 187 2S -0.07100 -0.00238 0.00001 -0.07630 -0.00001 188 23 H 1S 0.03920 0.00176 0.00005 0.09798 0.00000 189 2S 0.03542 -0.00916 0.00008 0.13092 0.00001 36 37 38 39 40 O O O O O Eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 1 1 C 1S -0.00229 0.00342 -0.00544 -0.00923 -0.00397 2 2S -0.00624 -0.01045 0.01640 0.02027 0.01522 3 2PX -0.13521 0.00146 0.08380 -0.17601 -0.09578 4 2PY 0.01257 -0.20394 -0.01178 0.02241 -0.02693 5 2PZ -0.10589 0.02091 0.05975 0.20397 0.14939 6 3S 0.09091 0.00236 -0.02639 0.05373 -0.03587 7 3PX -0.01261 0.00592 0.01468 -0.11811 -0.09180 8 3PY 0.03973 -0.07729 -0.01993 -0.00077 -0.06713 9 3PZ 0.00268 0.01957 -0.00239 0.13854 0.09915 10 4XX -0.00058 0.00427 0.00064 -0.00607 -0.00988 11 4YY -0.00174 -0.00805 -0.00077 0.00364 0.00386 12 4ZZ 0.00570 0.00688 -0.00376 0.00087 0.00535 13 4XY 0.01178 0.00302 -0.00630 -0.00739 0.00493 14 4XZ 0.00539 0.00632 -0.00154 -0.00130 -0.00057 15 4YZ 0.00939 0.00278 -0.00462 0.00372 -0.01167 16 2 C 1S -0.00833 0.00034 -0.00844 0.01278 0.01122 17 2S 0.02604 0.00605 0.01484 -0.02271 -0.01862 18 2PX 0.12306 -0.05670 -0.03234 -0.11198 -0.25336 19 2PY 0.05934 0.18066 0.00626 -0.07577 -0.08211 20 2PZ 0.22791 0.05116 -0.11089 0.03193 0.15043 21 3S -0.02014 -0.02512 0.06605 -0.07260 -0.06245 22 3PX 0.06024 -0.02244 -0.01283 -0.06073 -0.18264 23 3PY -0.01198 0.04865 0.03168 -0.06344 -0.04194 24 3PZ 0.09642 0.02292 -0.04924 0.03406 0.13956 25 4XX -0.00161 0.00786 -0.00022 0.01067 0.00569 26 4YY -0.00318 -0.02045 0.00091 0.00402 0.00211 27 4ZZ 0.00414 0.00965 -0.00370 -0.01062 -0.00804 28 4XY 0.00506 0.00307 -0.00191 -0.00449 -0.00324 29 4XZ 0.00252 0.00402 0.00743 -0.00258 0.00409 30 4YZ 0.00711 -0.00311 -0.00328 0.00419 0.00201 31 3 C 1S 0.00832 0.00034 0.00846 0.01281 -0.01123 32 2S -0.02603 0.00607 -0.01486 -0.02271 0.01854 33 2PX -0.12290 -0.05710 0.03225 -0.11189 0.25366 34 2PY 0.06005 -0.18075 0.00530 0.07570 -0.08215 35 2PZ -0.22801 0.04999 0.11097 0.03187 -0.15078 36 3S 0.02017 -0.02498 -0.06628 -0.07289 0.06302 37 3PX -0.06020 -0.02257 0.01285 -0.06065 0.18264 38 3PY -0.01171 -0.04882 0.03136 0.06352 -0.04215 39 3PZ -0.09651 0.02246 0.04934 0.03406 -0.13997 40 4XX 0.00162 0.00786 0.00025 0.01068 -0.00559 41 4YY 0.00317 -0.02045 -0.00097 0.00402 -0.00213 42 4ZZ -0.00414 0.00964 0.00373 -0.01062 0.00799 43 4XY 0.00506 -0.00309 -0.00191 0.00448 -0.00324 44 4XZ -0.00250 0.00404 -0.00743 -0.00258 -0.00415 45 4YZ 0.00712 0.00306 -0.00326 -0.00415 0.00200 46 4 C 1S 0.00229 0.00339 0.00545 -0.00925 0.00400 47 2S 0.00624 -0.01037 -0.01644 0.02032 -0.01532 48 2PX 0.13537 0.00228 -0.08374 -0.17584 0.09414 49 2PY 0.01206 0.20395 -0.01083 -0.02251 -0.02672 50 2PZ 0.10579 0.02158 -0.05976 0.20400 -0.14825 51 3S -0.09088 0.00224 0.02641 0.05394 0.03554 52 3PX 0.01274 0.00616 -0.01463 -0.11796 0.09044 53 3PY 0.03966 0.07736 -0.01962 0.00063 -0.06712 54 3PZ -0.00267 0.01969 0.00239 0.13860 -0.09836 55 4XX 0.00060 0.00428 -0.00064 -0.00605 0.00991 56 4YY 0.00170 -0.00804 0.00076 0.00363 -0.00385 57 4ZZ -0.00568 0.00684 0.00377 0.00085 -0.00541 58 4XY 0.01179 -0.00300 -0.00632 0.00741 0.00496 59 4XZ -0.00537 0.00630 0.00155 -0.00128 0.00055 60 4YZ 0.00942 -0.00279 -0.00464 -0.00371 -0.01172 61 5 H 1S 0.11539 0.06733 -0.05876 -0.03017 -0.02963 62 2S 0.14335 0.07854 -0.07738 -0.03501 -0.04917 63 6 H 1S -0.11546 0.06693 0.05902 -0.03024 0.02966 64 2S -0.14344 0.07803 0.07768 -0.03508 0.04921 65 7 C 1S 0.00019 -0.00381 0.00900 -0.01513 -0.00024 66 2S -0.00743 0.00513 -0.01950 0.03737 0.00385 67 2PX 0.01933 -0.04869 0.07245 -0.03253 0.09191 68 2PY 0.00143 -0.07877 0.02409 -0.00963 -0.01885 69 2PZ -0.03748 0.02111 -0.02576 -0.02112 -0.12387 70 3S 0.05051 0.01181 -0.02256 0.04455 -0.00414 71 3PX 0.04635 -0.03469 0.05558 -0.01775 0.08144 72 3PY 0.03059 -0.02222 0.02032 -0.01430 0.01592 73 3PZ 0.01066 0.02151 -0.02801 0.00259 -0.08279 74 4XX 0.00265 -0.00300 0.01219 -0.01632 -0.01167 75 4YY 0.00038 -0.00272 -0.00194 0.00361 0.00293 76 4ZZ -0.00237 0.00595 -0.00808 0.00976 0.00490 77 4XY -0.00180 -0.00106 -0.00438 0.00209 -0.00591 78 4XZ -0.00246 0.00246 -0.00150 0.00445 0.00732 79 4YZ 0.00297 0.00332 0.00200 0.00135 0.00945 80 8 H 1S 0.00981 0.03766 -0.02563 0.04693 0.07621 81 2S 0.02408 0.03566 -0.02095 0.03843 0.09216 82 9 C 1S -0.00018 -0.00379 -0.00903 -0.01513 0.00010 83 2S 0.00741 0.00508 0.01954 0.03732 -0.00361 84 2PX -0.01916 -0.04844 -0.07262 -0.03249 -0.09359 85 2PY 0.00110 0.07867 0.02436 0.00969 -0.01834 86 2PZ 0.03746 0.02116 0.02587 -0.02110 0.12522 87 3S -0.05051 0.01183 0.02268 0.04476 0.00516 88 3PX -0.04626 -0.03454 -0.05573 -0.01776 -0.08233 89 3PY 0.03058 0.02208 0.02037 0.01423 0.01646 90 3PZ -0.01067 0.02148 0.02813 0.00275 0.08382 91 4XX -0.00263 -0.00296 -0.01220 -0.01633 0.01175 92 4YY -0.00039 -0.00272 0.00193 0.00362 -0.00296 93 4ZZ 0.00235 0.00591 0.00811 0.00976 -0.00496 94 4XY -0.00181 0.00107 -0.00437 -0.00209 -0.00583 95 4XZ 0.00246 0.00246 0.00150 0.00445 -0.00738 96 4YZ 0.00297 -0.00335 0.00198 -0.00136 0.00937 97 10 H 1S -0.00999 0.03758 0.02575 0.04695 -0.07634 98 2S -0.02428 0.03564 0.02108 0.03851 -0.09266 99 11 H 1S 0.03592 -0.15285 -0.00877 0.03596 -0.02019 100 2S 0.05549 -0.16914 -0.00782 0.04502 -0.05105 101 12 H 1S -0.03573 -0.15287 0.00815 0.03603 0.02007 102 2S -0.05530 -0.16919 0.00715 0.04512 0.05087 103 13 C 1S 0.00940 0.00680 0.00510 0.00413 -0.00806 104 2S -0.02501 -0.02042 -0.01026 -0.01326 0.01290 105 2PX -0.01113 0.00804 -0.22396 0.04071 -0.07352 106 2PY -0.01735 0.27352 -0.00084 -0.08920 -0.01057 107 2PZ 0.25126 -0.02752 -0.03413 0.02515 0.03565 108 3S -0.05380 -0.00839 -0.01032 -0.02294 0.08414 109 3PX -0.00709 0.00525 -0.12024 0.01001 -0.03356 110 3PY -0.00387 0.13034 -0.01116 -0.06206 -0.00464 111 3PZ 0.11873 -0.02945 -0.05359 -0.01213 0.03181 112 4XX 0.00710 0.00786 -0.00683 0.00234 -0.00592 113 4YY -0.00013 -0.01248 0.00103 0.00222 -0.00398 114 4ZZ -0.00288 0.00724 0.00525 -0.00661 0.00856 115 4XY -0.00104 0.00043 -0.01476 -0.00026 -0.00295 116 4XZ -0.00685 0.00237 -0.00889 0.00422 -0.01225 117 4YZ 0.01500 0.00374 -0.00240 -0.00215 0.00341 118 14 H 1S 0.03630 0.06350 -0.15114 0.01265 -0.06458 119 2S 0.05767 0.06782 -0.11562 0.04605 -0.12299 120 15 H 1S 0.11840 0.04232 0.08735 -0.03954 0.08514 121 2S 0.12346 0.04986 0.10067 -0.02997 0.09865 122 16 C 1S -0.00941 0.00681 -0.00508 0.00413 0.00816 123 2S 0.02505 -0.02043 0.01019 -0.01325 -0.01311 124 2PX 0.01111 0.00691 0.22398 0.04084 0.07370 125 2PY -0.01656 -0.27350 -0.00219 0.08911 -0.01066 126 2PZ -0.25125 -0.02849 0.03398 0.02520 -0.03526 127 3S 0.05382 -0.00840 0.01032 -0.02308 -0.08449 128 3PX 0.00707 0.00468 0.12026 0.01012 0.03368 129 3PY -0.00350 -0.13027 -0.01190 0.06201 -0.00464 130 3PZ -0.11868 -0.03003 0.05344 -0.01198 -0.03145 131 4XX -0.00710 0.00782 0.00686 0.00235 0.00595 132 4YY 0.00010 -0.01246 -0.00105 0.00221 0.00395 133 4ZZ 0.00290 0.00725 -0.00523 -0.00661 -0.00854 134 4XY -0.00105 -0.00040 -0.01479 0.00025 -0.00297 135 4XZ 0.00687 0.00234 0.00885 0.00422 0.01223 136 4YZ 0.01500 -0.00374 -0.00241 0.00217 0.00342 137 17 H 1S -0.03627 0.06282 0.15138 0.01268 0.06468 138 2S -0.05764 0.06722 0.11586 0.04604 0.12294 139 18 H 1S -0.11855 0.04250 -0.08708 -0.03962 -0.08502 140 2S -0.12363 0.05008 -0.10038 -0.03008 -0.09834 141 19 O 1S -0.00134 0.00628 -0.00295 0.00265 -0.00166 142 2S -0.00104 -0.01285 0.00587 -0.00659 0.00131 143 2PX -0.10732 -0.06735 -0.15788 -0.12475 0.09490 144 2PY -0.00269 -0.03679 0.05767 0.00358 0.00848 145 2PZ 0.11450 0.07003 0.25895 0.20805 -0.10207 146 3S 0.03143 -0.02668 0.01294 -0.01131 0.01629 147 3PX -0.08326 -0.04791 -0.11586 -0.09194 0.07921 148 3PY -0.00907 -0.02584 0.03842 0.00041 0.00218 149 3PZ 0.07659 0.04833 0.18091 0.15348 -0.08770 150 4XX 0.00118 0.00386 0.00494 0.00583 0.00211 151 4YY -0.00102 0.00176 -0.00245 0.00027 -0.00092 152 4ZZ -0.00290 -0.00237 -0.00288 -0.00483 -0.00438 153 4XY 0.00481 0.00119 0.00528 0.00379 -0.00318 154 4XZ -0.00009 -0.00098 -0.00005 -0.00145 -0.00100 155 4YZ -0.00404 -0.00345 -0.01055 -0.00726 0.00379 156 20 O 1S 0.00132 0.00628 0.00298 0.00264 0.00172 157 2S 0.00107 -0.01286 -0.00593 -0.00660 -0.00136 158 2PX 0.10752 -0.06779 0.15773 -0.12460 -0.09318 159 2PY -0.00268 0.03669 0.05814 -0.00380 0.00853 160 2PZ -0.11478 0.07086 -0.25851 0.20780 0.10014 161 3S -0.03131 -0.02671 -0.01303 -0.01124 -0.01691 162 3PX 0.08339 -0.04823 0.11575 -0.09186 -0.07776 163 3PY -0.00907 0.02578 0.03874 -0.00055 0.00213 164 3PZ -0.07679 0.04892 -0.18060 0.15329 0.08619 165 4XX -0.00119 0.00388 -0.00492 0.00582 -0.00208 166 4YY 0.00101 0.00176 0.00248 0.00025 0.00095 167 4ZZ 0.00289 -0.00237 0.00284 -0.00482 0.00442 168 4XY 0.00481 -0.00120 0.00528 -0.00379 -0.00312 169 4XZ 0.00009 -0.00098 0.00004 -0.00144 0.00100 170 4YZ -0.00406 0.00349 -0.01053 0.00726 0.00375 171 21 C 1S 0.00001 -0.00504 -0.00001 -0.00052 -0.00003 172 2S -0.00003 0.01454 0.00003 0.00252 0.00008 173 2PX -0.00002 0.02467 0.00003 0.06747 -0.00034 174 2PY -0.00527 0.00001 0.00576 0.00008 -0.00392 175 2PZ 0.00013 -0.08751 -0.00015 -0.11829 0.00016 176 3S -0.00004 0.01467 0.00003 0.00364 0.00009 177 3PX 0.00001 0.00079 0.00001 -0.00063 -0.00004 178 3PY -0.00332 0.00000 0.00681 0.00000 -0.00558 179 3PZ 0.00002 -0.01907 -0.00002 -0.00093 -0.00023 180 4XX -0.00002 0.00933 0.00001 0.01750 -0.00008 181 4YY -0.00001 -0.00038 -0.00001 0.00286 0.00001 182 4ZZ 0.00003 -0.00942 0.00000 -0.02088 0.00007 183 4XY -0.00589 0.00001 -0.00906 -0.00001 0.00710 184 4XZ 0.00000 -0.00151 -0.00001 -0.00508 0.00002 185 4YZ 0.00778 -0.00001 0.01525 0.00004 -0.00790 186 22 H 1S -0.00007 0.05028 0.00008 0.09556 -0.00042 187 2S -0.00007 0.05293 0.00009 0.12333 -0.00066 188 23 H 1S 0.00010 -0.06039 -0.00012 -0.11233 0.00037 189 2S 0.00013 -0.07531 -0.00016 -0.15584 0.00068 41 42 43 44 45 O V V V V Eigenvalues -- -0.18387 0.00072 0.01776 0.08054 0.10705 1 1 C 1S -0.00457 0.00374 0.00318 0.02125 -0.01240 2 2S 0.01481 0.00401 -0.00977 -0.04979 0.00885 3 2PX 0.18110 -0.08098 0.23102 0.03833 -0.07408 4 2PY 0.01865 -0.02891 0.00057 0.03242 -0.04713 5 2PZ -0.13816 0.08913 -0.19101 0.01483 -0.06603 6 3S 0.04346 -0.06115 0.03984 -0.22493 0.31298 7 3PX 0.15107 -0.13645 0.35242 0.08767 -0.14600 8 3PY 0.00002 -0.01232 0.04975 0.05449 -0.07710 9 3PZ -0.10917 0.13671 -0.21785 0.06466 -0.12243 10 4XX -0.00384 0.01460 -0.00108 -0.00092 0.00349 11 4YY 0.00223 -0.00277 0.00168 -0.00396 -0.00225 12 4ZZ 0.00319 -0.00821 0.00081 0.00496 -0.00279 13 4XY 0.00569 -0.00633 -0.01258 0.00460 -0.00561 14 4XZ 0.00079 0.00683 0.00084 0.00211 -0.00100 15 4YZ -0.00704 0.01326 0.01077 0.00539 -0.00610 16 2 C 1S -0.00392 -0.03019 -0.00609 0.02367 -0.04327 17 2S 0.01935 0.04884 0.03719 -0.04804 0.06351 18 2PX -0.05572 0.28172 -0.00422 -0.00675 0.05162 19 2PY -0.01112 0.10518 0.01481 0.07191 -0.07490 20 2PZ 0.03216 -0.18267 -0.00726 0.00465 -0.01327 21 3S -0.04655 0.24605 -0.11795 -0.26023 0.60226 22 3PX -0.01842 0.38334 0.00721 -0.01944 0.16884 23 3PY -0.04402 0.13110 -0.03310 0.17682 -0.22719 24 3PZ 0.05121 -0.22337 -0.04194 0.05124 0.05677 25 4XX -0.01181 -0.00143 -0.02178 -0.00082 -0.00392 26 4YY 0.00225 -0.00134 0.00319 0.00837 -0.00759 27 4ZZ 0.00616 -0.00790 0.01504 -0.00273 0.00145 28 4XY -0.00185 -0.00564 -0.00050 -0.00217 -0.00103 29 4XZ 0.00693 0.00501 0.01095 -0.00660 -0.00194 30 4YZ 0.00022 0.00440 0.00072 0.00395 0.00101 31 3 C 1S -0.00403 -0.03018 0.00640 0.02367 -0.04327 32 2S 0.01956 0.04849 -0.03764 -0.04800 0.06347 33 2PX -0.05353 0.28136 0.00132 -0.00669 0.05117 34 2PY 0.01040 -0.10486 0.01591 -0.07199 0.07532 35 2PZ 0.03088 -0.18261 0.00921 0.00446 -0.01279 36 3S -0.04615 0.24783 0.11529 -0.26052 0.60234 37 3PX -0.01659 0.38291 -0.01150 -0.01937 0.16810 38 3PY 0.04375 -0.13130 -0.03155 -0.17688 0.22815 39 3PZ 0.05005 -0.22305 0.04449 0.05079 0.05748 40 4XX -0.01187 -0.00122 0.02182 -0.00081 -0.00394 41 4YY 0.00223 -0.00138 -0.00320 0.00838 -0.00761 42 4ZZ 0.00623 -0.00805 -0.01494 -0.00275 0.00148 43 4XY 0.00184 0.00561 -0.00056 0.00219 0.00100 44 4XZ 0.00692 0.00490 -0.01102 -0.00660 -0.00197 45 4YZ -0.00022 -0.00438 0.00080 -0.00393 -0.00099 46 4 C 1S -0.00454 0.00373 -0.00324 0.02124 -0.01236 47 2S 0.01467 0.00406 0.00978 -0.04978 0.00871 48 2PX 0.18205 -0.08306 -0.23017 0.03821 -0.07386 49 2PY -0.01887 0.02889 0.00026 -0.03249 0.04734 50 2PZ -0.13959 0.09089 0.19008 0.01487 -0.06624 51 3S 0.04410 -0.06173 -0.03890 -0.22470 0.31302 52 3PX 0.15216 -0.13956 -0.35089 0.08755 -0.14543 53 3PY -0.00069 0.01277 0.04973 -0.05472 0.07729 54 3PZ -0.11004 0.13858 0.21644 0.06481 -0.12282 55 4XX -0.00376 0.01460 0.00089 -0.00093 0.00349 56 4YY 0.00218 -0.00275 -0.00166 -0.00394 -0.00226 57 4ZZ 0.00316 -0.00825 -0.00068 0.00494 -0.00276 58 4XY -0.00564 0.00618 -0.01264 -0.00461 0.00561 59 4XZ 0.00079 0.00681 -0.00092 0.00210 -0.00101 60 4YZ 0.00693 -0.01315 0.01092 -0.00540 0.00610 61 5 H 1S -0.00797 0.03013 0.00437 0.02666 -0.01575 62 2S -0.01355 0.08557 0.05682 0.33438 -0.44870 63 6 H 1S -0.00772 0.03007 -0.00470 0.02666 -0.01579 64 2S -0.01307 0.08501 -0.05797 0.33441 -0.44879 65 7 C 1S 0.01743 0.01240 0.05077 0.01344 -0.00942 66 2S -0.03008 -0.03443 -0.10458 -0.03749 -0.00239 67 2PX 0.20612 0.18677 0.19778 0.00458 -0.09181 68 2PY 0.06895 0.02741 0.07514 0.03197 -0.06611 69 2PZ -0.17409 -0.11192 -0.19098 0.03911 -0.14815 70 3S -0.12660 -0.02093 -0.28719 -0.15199 0.34048 71 3PX 0.12559 0.26009 0.26831 0.06630 -0.19273 72 3PY 0.07542 0.01153 0.26140 0.05892 -0.16210 73 3PZ -0.14097 -0.10520 -0.11037 0.10027 -0.33542 74 4XX -0.00651 0.00433 0.00566 0.00223 0.00590 75 4YY -0.00028 -0.00069 0.00298 0.00001 -0.00766 76 4ZZ 0.00907 0.00411 0.00518 0.00181 -0.00167 77 4XY 0.00977 0.01632 -0.00943 0.00052 -0.00541 78 4XZ 0.00422 -0.01555 0.00628 -0.00103 0.00489 79 4YZ -0.01164 -0.01157 0.00723 0.00335 -0.01753 80 8 H 1S 0.00395 -0.02700 0.04796 0.00987 -0.05375 81 2S 0.04125 -0.06350 0.36585 0.28062 -0.72952 82 9 C 1S 0.01748 0.01189 -0.05097 0.01345 -0.00943 83 2S -0.03021 -0.03331 0.10507 -0.03751 -0.00244 84 2PX 0.20527 0.18432 -0.19960 0.00458 -0.09270 85 2PY -0.06888 -0.02652 0.07525 -0.03205 0.06627 86 2PZ -0.17308 -0.10965 0.19214 0.03908 -0.14808 87 3S -0.12676 -0.01841 0.28787 -0.15231 0.34141 88 3PX 0.12480 0.25712 -0.27088 0.06623 -0.19412 89 3PY -0.07512 -0.00906 0.26153 -0.05902 0.16176 90 3PZ -0.14023 -0.10401 0.11178 0.10027 -0.33561 91 4XX -0.00642 0.00427 -0.00573 0.00223 0.00590 92 4YY -0.00033 -0.00075 -0.00299 0.00004 -0.00776 93 4ZZ 0.00906 0.00409 -0.00519 0.00180 -0.00161 94 4XY -0.00982 -0.01640 -0.00926 -0.00052 0.00535 95 4XZ 0.00415 -0.01565 -0.00613 -0.00103 0.00494 96 4YZ 0.01171 0.01166 0.00713 -0.00336 0.01750 97 10 H 1S 0.00334 -0.02756 -0.04774 0.00988 -0.05361 98 2S 0.04051 -0.06723 -0.36539 0.28075 -0.72956 99 11 H 1S 0.01123 -0.00484 -0.01072 0.03022 -0.02224 100 2S 0.00841 -0.03987 -0.02193 0.42943 -0.59449 101 12 H 1S 0.01135 -0.00467 0.01065 0.03020 -0.02212 102 2S 0.00884 -0.03946 0.02182 0.42934 -0.59314 103 13 C 1S -0.01207 0.01472 0.01784 0.05155 0.00795 104 2S 0.02642 -0.02496 -0.03445 -0.07539 -0.00398 105 2PX -0.01789 0.01061 0.02735 -0.10274 -0.10072 106 2PY -0.00885 0.01807 -0.03120 -0.05138 -0.02416 107 2PZ -0.04943 0.01942 0.06182 -0.08214 0.01932 108 3S 0.04407 -0.14811 -0.17648 -0.70402 -0.22451 109 3PX -0.01554 0.01440 0.05623 -0.19540 -0.21472 110 3PY -0.00386 -0.01441 -0.05449 -0.18406 -0.14193 111 3PZ -0.04313 0.02062 0.06245 -0.15211 0.10092 112 4XX -0.00157 -0.00607 0.00273 0.01094 -0.00018 113 4YY 0.00246 -0.00557 -0.00058 -0.00342 -0.00086 114 4ZZ -0.00325 0.01482 -0.00032 0.00203 -0.00134 115 4XY 0.00015 0.00608 0.00136 0.00358 0.00204 116 4XZ 0.00305 -0.01387 -0.00155 0.00074 0.00197 117 4YZ -0.00105 0.00283 0.00265 0.00710 -0.00866 118 14 H 1S -0.00218 -0.02777 0.01102 0.04179 0.01072 119 2S 0.01918 -0.03946 0.02251 0.66070 0.31623 120 15 H 1S -0.01815 0.06300 0.01103 0.01103 -0.02099 121 2S -0.04666 0.21255 0.09893 0.30786 -0.21604 122 16 C 1S -0.01198 0.01455 -0.01801 0.05154 0.00800 123 2S 0.02628 -0.02462 0.03474 -0.07537 -0.00395 124 2PX -0.01735 0.01026 -0.02763 -0.10271 -0.10075 125 2PY 0.00888 -0.01840 -0.03087 0.05154 0.02448 126 2PZ -0.04960 0.01872 -0.06199 -0.08199 0.01939 127 3S 0.04312 -0.14655 0.17817 -0.70395 -0.22570 128 3PX -0.01527 0.01383 -0.05672 -0.19525 -0.21468 129 3PY 0.00389 0.01392 -0.05446 0.18432 0.14234 130 3PZ -0.04333 0.01980 -0.06261 -0.15146 0.10155 131 4XX -0.00151 -0.00613 -0.00265 0.01093 -0.00018 132 4YY 0.00249 -0.00554 0.00063 -0.00340 -0.00090 133 4ZZ -0.00333 0.01484 0.00016 0.00200 -0.00128 134 4XY -0.00016 -0.00605 0.00142 -0.00360 -0.00206 135 4XZ 0.00315 -0.01387 0.00172 0.00073 0.00194 136 4YZ 0.00108 -0.00283 0.00269 -0.00711 0.00864 137 17 H 1S -0.00163 -0.02797 -0.01067 0.04179 0.01066 138 2S 0.02030 -0.03967 -0.02177 0.66048 0.31675 139 18 H 1S -0.01882 0.06299 -0.01178 0.01099 -0.02082 140 2S -0.04741 0.21191 -0.10175 0.30770 -0.21529 141 19 O 1S -0.00655 0.01043 0.02209 0.01236 -0.01334 142 2S 0.00525 -0.01828 -0.04542 -0.03257 0.02461 143 2PX -0.18216 0.00134 0.09995 0.01274 -0.08392 144 2PY 0.01577 0.02195 0.03217 0.01655 -0.03245 145 2PZ 0.19881 0.09595 -0.07197 -0.00388 -0.02186 146 3S 0.07250 -0.11191 -0.17524 -0.11001 0.14815 147 3PX -0.15788 0.00857 0.08838 0.03402 -0.09966 148 3PY 0.00386 0.04219 0.03129 0.07062 -0.06759 149 3PZ 0.15737 0.11408 -0.08233 0.02861 -0.00715 150 4XX -0.00465 -0.00052 0.01655 -0.00367 -0.00402 151 4YY -0.00361 0.00041 0.00022 -0.00128 -0.00243 152 4ZZ -0.00191 0.00694 -0.00281 0.00115 -0.00101 153 4XY 0.00658 -0.00141 -0.00223 -0.00033 -0.00353 154 4XZ 0.00027 -0.00163 0.00180 -0.01061 -0.00420 155 4YZ -0.00262 0.00117 0.00209 0.00273 0.00299 156 20 O 1S -0.00654 0.01023 -0.02220 0.01235 -0.01306 157 2S 0.00525 -0.01784 0.04560 -0.03256 0.02421 158 2PX -0.18295 0.00009 -0.09996 0.01273 -0.08424 159 2PY -0.01594 -0.02179 0.03233 -0.01655 0.03218 160 2PZ 0.19961 0.09682 0.07117 -0.00392 -0.02198 161 3S 0.07241 -0.11045 0.17646 -0.11001 0.14490 162 3PX -0.15856 0.00747 -0.08847 0.03399 -0.10005 163 3PY -0.00403 -0.04213 0.03168 -0.07068 0.06680 164 3PZ 0.15809 0.11504 0.08133 0.02848 -0.00731 165 4XX -0.00468 -0.00069 -0.01655 -0.00367 -0.00392 166 4YY -0.00360 0.00042 -0.00024 -0.00127 -0.00237 167 4ZZ -0.00186 0.00699 0.00274 0.00115 -0.00089 168 4XY -0.00660 0.00140 -0.00223 0.00034 0.00355 169 4XZ 0.00028 -0.00164 -0.00178 -0.01061 -0.00416 170 4YZ 0.00264 -0.00116 0.00209 -0.00273 -0.00300 171 21 C 1S 0.00710 -0.00103 0.00002 0.05938 0.04107 172 2S -0.02010 -0.00542 0.00001 -0.10577 -0.05732 173 2PX 0.06794 -0.00191 0.00006 -0.08472 -0.06594 174 2PY 0.00000 0.00041 0.09630 0.00023 -0.00060 175 2PZ -0.02479 0.01848 -0.00003 -0.19355 -0.14972 176 3S -0.02807 0.04117 -0.00038 -0.81322 -0.68525 177 3PX 0.00481 0.00375 0.00005 -0.20928 -0.14969 178 3PY -0.00007 0.00075 0.17159 0.00054 -0.00132 179 3PZ 0.05082 0.02699 0.00000 -0.46185 -0.39352 180 4XX 0.01733 -0.00086 0.00002 0.01000 0.00288 181 4YY -0.00142 0.00405 -0.00002 0.00025 -0.00461 182 4ZZ -0.01574 -0.00309 0.00001 0.00731 0.00789 183 4XY 0.00002 0.00007 0.01259 0.00000 -0.00003 184 4XZ -0.00341 -0.00046 0.00001 -0.00993 -0.00573 185 4YZ -0.00002 -0.00002 -0.00399 0.00000 -0.00005 186 22 H 1S 0.08510 -0.00079 0.00002 0.04154 0.03564 187 2S 0.14178 0.00783 0.00003 0.45510 0.34844 188 23 H 1S -0.07141 -0.01648 0.00007 0.04042 0.04854 189 2S -0.13467 -0.08384 0.00052 0.85686 0.76469 46 47 48 49 50 V V V V V Eigenvalues -- 0.11392 0.12099 0.12597 0.13278 0.14451 1 1 C 1S 0.00413 -0.03488 0.01128 0.02236 0.02781 2 2S -0.01518 0.04984 -0.03068 -0.05151 -0.05168 3 2PX -0.07004 -0.04644 0.13808 0.04253 0.09725 4 2PY 0.00067 -0.04871 -0.03616 0.02930 0.05030 5 2PZ 0.05090 -0.10487 -0.18495 0.05454 0.00075 6 3S -0.01672 0.55663 0.06035 -0.27907 -0.57169 7 3PX -0.08390 -0.11574 0.23849 0.10973 0.33544 8 3PY 0.01706 -0.19372 0.01692 0.09736 -0.06710 9 3PZ 0.07485 -0.20839 -0.30784 0.12393 0.08927 10 4XX 0.00095 -0.00634 -0.00907 0.00579 -0.00391 11 4YY 0.00025 0.00449 0.00998 -0.00437 -0.00480 12 4ZZ -0.00145 -0.00542 0.00440 -0.00074 0.00646 13 4XY 0.00316 -0.00635 -0.00749 0.00921 -0.00274 14 4XZ -0.00273 -0.00427 -0.00419 0.00015 -0.00278 15 4YZ -0.00276 -0.01035 0.00403 0.00226 0.00033 16 2 C 1S 0.00048 -0.00014 0.00217 0.01031 0.04922 17 2S -0.00347 -0.00873 -0.01170 -0.02375 -0.06805 18 2PX 0.00550 -0.04326 -0.19732 0.00027 -0.14976 19 2PY -0.03377 -0.07594 -0.16562 0.03926 0.13502 20 2PZ 0.00352 -0.01605 0.10565 0.02372 0.08609 21 3S 0.02315 0.05988 0.11489 -0.11989 -0.86218 22 3PX -0.05982 -0.08480 -0.29358 -0.09032 -0.31361 23 3PY -0.11780 -0.17423 -0.42508 0.08079 0.43416 24 3PZ -0.04763 0.06999 0.13797 0.16402 0.05232 25 4XX 0.00290 0.00491 -0.00622 -0.00138 0.00494 26 4YY -0.00087 -0.00817 -0.00495 0.01024 -0.00020 27 4ZZ -0.00150 0.00119 0.01365 -0.00741 0.00824 28 4XY 0.00220 0.01162 0.01123 0.00401 0.00341 29 4XZ -0.00319 0.00460 -0.00436 -0.00032 -0.00912 30 4YZ 0.00008 0.00083 -0.00997 -0.00511 0.00142 31 3 C 1S -0.00065 -0.00014 -0.00239 0.01038 -0.04922 32 2S 0.00370 -0.00869 0.01206 -0.02390 0.06796 33 2PX -0.00530 -0.04151 0.19793 -0.00013 0.14957 34 2PY -0.03350 0.07468 -0.16616 -0.03920 0.13501 35 2PZ -0.00368 -0.01686 -0.10587 0.02390 -0.08581 36 3S -0.02075 0.05916 -0.11229 -0.12041 0.86264 37 3PX 0.06049 -0.08229 0.29475 -0.09089 0.31410 38 3PY -0.11720 0.17050 -0.42635 -0.08114 0.43358 39 3PZ 0.04759 0.06908 -0.13919 0.16440 -0.05034 40 4XX -0.00291 0.00495 0.00617 -0.00139 -0.00491 41 4YY 0.00084 -0.00811 0.00504 0.01022 0.00017 42 4ZZ 0.00150 0.00106 -0.01373 -0.00736 -0.00826 43 4XY 0.00221 -0.01155 0.01132 -0.00401 0.00340 44 4XZ 0.00320 0.00463 0.00436 -0.00034 0.00911 45 4YZ 0.00007 -0.00094 -0.00992 0.00516 0.00142 46 4 C 1S -0.00419 -0.03498 -0.01097 0.02236 -0.02790 47 2S 0.01526 0.05013 0.03029 -0.05154 0.05190 48 2PX 0.06974 -0.04762 -0.13770 0.04261 -0.09696 49 2PY 0.00092 0.04865 -0.03666 -0.02943 0.05060 50 2PZ -0.05118 -0.10313 0.18569 0.05430 -0.00149 51 3S 0.01821 0.55583 -0.06527 -0.27910 0.57352 52 3PX 0.08327 -0.11786 -0.23768 0.10976 -0.33567 53 3PY 0.01753 0.19456 0.01493 -0.09733 -0.06574 54 3PZ -0.07538 -0.20554 0.30965 0.12327 -0.09039 55 4XX -0.00093 -0.00625 0.00914 0.00576 0.00386 56 4YY -0.00026 0.00437 -0.01001 -0.00436 0.00482 57 4ZZ 0.00143 -0.00543 -0.00436 -0.00073 -0.00642 58 4XY 0.00318 0.00630 -0.00759 -0.00922 -0.00276 59 4XZ 0.00273 -0.00422 0.00424 0.00012 0.00281 60 4YZ -0.00275 0.01041 0.00393 -0.00227 0.00039 61 5 H 1S -0.01262 -0.05185 -0.00094 0.02791 -0.00126 62 2S 0.00216 -0.72367 -0.13235 0.45017 0.50625 63 6 H 1S 0.01256 -0.05186 0.00150 0.02786 0.00137 64 2S -0.00425 -0.72279 0.13849 0.44975 -0.50861 65 7 C 1S 0.01368 -0.00095 -0.05644 0.00409 0.02115 66 2S -0.04371 -0.02093 0.10862 -0.02736 -0.02760 67 2PX -0.19188 0.03643 -0.17164 -0.12091 -0.14841 68 2PY 0.07819 -0.00671 -0.05263 -0.04418 -0.00506 69 2PZ -0.02168 0.04391 0.08094 -0.19511 0.20582 70 3S -0.00040 0.04151 0.62281 0.18216 -0.42681 71 3PX -0.29913 0.07384 -0.44395 -0.33585 -0.15759 72 3PY 0.23055 -0.00312 -0.04937 -0.09188 0.06911 73 3PZ 0.00350 0.09905 -0.11635 -0.39095 0.56215 74 4XX 0.00136 -0.00570 -0.00779 0.00483 0.00313 75 4YY -0.00826 -0.00160 -0.00629 -0.01009 0.00613 76 4ZZ 0.00395 0.00546 -0.00578 0.00225 -0.00466 77 4XY 0.01101 0.00253 0.00542 -0.01729 0.00498 78 4XZ 0.00593 -0.00511 0.00373 0.00603 0.00869 79 4YZ 0.00252 0.01025 -0.00007 -0.01978 -0.00820 80 8 H 1S 0.04496 0.02722 -0.02278 -0.06349 0.00313 81 2S 0.18886 0.14075 -0.55432 -0.66755 0.66750 82 9 C 1S -0.01372 -0.00050 0.05639 0.00406 -0.02158 83 2S 0.04373 -0.02179 -0.10842 -0.02730 0.02849 84 2PX 0.19182 0.03775 0.17141 -0.12135 0.14950 85 2PY 0.07832 0.00613 -0.05219 0.04477 -0.00386 86 2PZ 0.02134 0.04323 -0.08206 -0.19466 -0.20575 87 3S 0.00176 0.03676 -0.62098 0.18251 0.43289 88 3PX 0.29893 0.07730 0.44343 -0.33657 0.15934 89 3PY 0.23109 0.00218 -0.04864 0.09294 0.07301 90 3PZ -0.00418 0.10005 0.11405 -0.39040 -0.56214 91 4XX -0.00132 -0.00564 0.00786 0.00484 -0.00318 92 4YY 0.00822 -0.00151 0.00628 -0.01015 -0.00603 93 4ZZ -0.00395 0.00548 0.00574 0.00229 0.00459 94 4XY 0.01103 -0.00248 0.00544 0.01726 0.00488 95 4XZ -0.00590 -0.00514 -0.00373 0.00609 -0.00880 96 4YZ 0.00260 -0.01027 0.00008 0.01976 -0.00823 97 10 H 1S -0.04509 0.02745 0.02235 -0.06350 -0.00317 98 2S -0.19150 0.14536 0.54928 -0.66766 -0.67272 99 11 H 1S 0.00387 -0.02827 0.04219 0.03297 -0.00064 100 2S 0.13979 -0.26144 0.54396 0.27447 -0.92201 101 12 H 1S -0.00394 -0.02864 -0.04195 0.03303 0.00056 102 2S -0.14201 -0.26593 -0.54333 0.27415 0.92259 103 13 C 1S 0.01778 0.02316 -0.00008 0.03087 0.00130 104 2S -0.00102 -0.02349 0.01636 -0.03835 -0.02027 105 2PX -0.04855 0.12701 0.01330 0.13192 0.03681 106 2PY -0.01306 -0.03644 -0.09469 -0.05346 0.02917 107 2PZ -0.02591 -0.14570 -0.00737 -0.06919 0.04412 108 3S -0.38199 -0.46634 -0.11599 -0.52121 0.10117 109 3PX -0.16415 0.35240 0.05976 0.34899 0.13582 110 3PY 0.01226 -0.17286 -0.16530 -0.14146 -0.14046 111 3PZ -0.01016 -0.36973 0.01820 -0.17205 0.08168 112 4XX 0.00189 0.00575 -0.00080 0.00083 -0.00714 113 4YY 0.00218 0.00069 -0.00946 0.00114 0.00368 114 4ZZ 0.00266 -0.00173 0.01320 0.00379 0.00036 115 4XY -0.00155 -0.01239 0.00485 -0.00259 0.00211 116 4XZ -0.00161 -0.01258 -0.00902 0.00074 -0.00760 117 4YZ -0.00069 0.00388 0.00209 0.00433 0.00042 118 14 H 1S 0.00047 -0.03324 -0.02150 -0.01119 -0.03030 119 2S 0.27623 -0.16498 0.00200 -0.10849 -0.20601 120 15 H 1S 0.00816 0.06641 0.05422 0.02673 0.03302 121 2S 0.03650 0.92817 0.26759 0.74606 0.09321 122 16 C 1S -0.01773 0.02315 -0.00001 0.03083 -0.00096 123 2S 0.00099 -0.02363 -0.01631 -0.03835 0.01996 124 2PX 0.04830 0.12678 -0.01439 0.13202 -0.03711 125 2PY -0.01303 0.03581 -0.09486 0.05363 0.02994 126 2PZ 0.02587 -0.14566 0.00859 -0.06912 -0.04470 127 3S 0.38086 -0.46511 0.11825 -0.52030 -0.10762 128 3PX 0.16364 0.35141 -0.06269 0.34929 -0.13728 129 3PY 0.01272 0.17203 -0.16603 0.14207 -0.13839 130 3PZ 0.01034 -0.36995 -0.01493 -0.17224 -0.08304 131 4XX -0.00190 0.00576 0.00076 0.00082 0.00722 132 4YY -0.00218 0.00076 0.00943 0.00113 -0.00366 133 4ZZ -0.00266 -0.00185 -0.01316 0.00380 -0.00037 134 4XY -0.00156 0.01245 0.00474 0.00259 0.00203 135 4XZ 0.00160 -0.01248 0.00912 0.00072 0.00762 136 4YZ -0.00066 -0.00385 0.00218 -0.00434 0.00039 137 17 H 1S -0.00047 -0.03305 0.02173 -0.01125 0.03067 138 2S -0.27527 -0.16470 -0.00023 -0.10899 0.21152 139 18 H 1S -0.00817 0.06592 -0.05473 0.02685 -0.03314 140 2S -0.03668 0.92569 -0.27472 0.74652 -0.09032 141 19 O 1S 0.07602 0.01468 -0.00060 -0.02378 -0.00073 142 2S -0.10868 -0.02760 0.00834 0.05225 -0.00524 143 2PX -0.10760 0.05885 -0.02843 -0.13347 -0.01862 144 2PY 0.11965 0.04712 -0.03602 -0.02672 0.02992 145 2PZ -0.06611 0.00109 0.03181 -0.09919 0.08048 146 3S -0.88446 -0.17508 -0.05489 0.24660 0.04416 147 3PX -0.16142 0.09887 0.00127 -0.22430 -0.04652 148 3PY 0.25976 0.08074 -0.00805 -0.06549 -0.00320 149 3PZ -0.10397 0.00254 0.06848 -0.15264 0.11467 150 4XX 0.03186 0.00395 -0.00901 -0.00291 -0.00454 151 4YY 0.01263 -0.00051 0.00476 -0.00124 -0.00412 152 4ZZ 0.03539 0.00484 0.00463 -0.00104 0.00623 153 4XY 0.00063 0.00352 -0.00322 -0.00325 0.00322 154 4XZ 0.01106 -0.00576 -0.00499 0.00130 0.00231 155 4YZ 0.00185 -0.00291 -0.00216 -0.00102 0.00015 156 20 O 1S -0.07605 0.01473 0.00052 -0.02380 0.00113 157 2S 0.10873 -0.02773 -0.00812 0.05228 0.00472 158 2PX 0.10759 0.05899 0.02778 -0.13345 0.01916 159 2PY 0.11962 -0.04750 -0.03564 0.02698 0.02950 160 2PZ 0.06637 0.00068 -0.03173 -0.09894 -0.07951 161 3S 0.88482 -0.17506 0.05571 0.24681 -0.04888 162 3PX 0.16153 0.09869 -0.00222 -0.22421 0.04701 163 3PY 0.25976 -0.08098 -0.00730 0.06598 -0.00398 164 3PZ 0.10459 0.00178 -0.06819 -0.15226 -0.11281 165 4XX -0.03186 0.00403 0.00900 -0.00294 0.00476 166 4YY -0.01265 -0.00055 -0.00473 -0.00126 0.00423 167 4ZZ -0.03539 0.00483 -0.00463 -0.00103 -0.00604 168 4XY 0.00068 -0.00354 -0.00318 0.00324 0.00333 169 4XZ -0.01107 -0.00573 0.00503 0.00130 -0.00225 170 4YZ 0.00189 0.00289 -0.00219 0.00102 0.00012 171 21 C 1S 0.00009 0.01469 -0.00009 -0.04310 -0.00043 172 2S -0.00015 -0.04614 0.00026 0.07880 0.00066 173 2PX 0.00011 -0.09815 0.00041 0.02245 0.00155 174 2PY 0.43295 -0.00018 -0.01800 0.00007 -0.01989 175 2PZ 0.00016 0.02299 -0.00030 0.01498 -0.00098 176 3S -0.00141 -0.19966 0.00110 0.57859 0.00650 177 3PX 0.00023 -0.34878 0.00146 0.00172 0.00402 178 3PY 1.04274 -0.00058 -0.09245 0.00019 -0.03449 179 3PZ 0.00029 0.07436 -0.00096 0.02619 -0.00241 180 4XX 0.00001 0.00427 -0.00003 0.00280 -0.00008 181 4YY -0.00005 -0.00066 0.00000 -0.01276 0.00001 182 4ZZ 0.00005 -0.00127 0.00001 0.00092 -0.00003 183 4XY 0.02224 -0.00003 -0.00775 0.00000 -0.00158 184 4XZ 0.00002 -0.00676 0.00001 -0.00160 -0.00002 185 4YZ 0.02400 0.00000 0.00034 -0.00002 0.00670 186 22 H 1S 0.00004 0.02212 -0.00011 0.01547 -0.00043 187 2S 0.00059 0.52621 -0.00265 -0.27055 -0.00946 188 23 H 1S 0.00008 -0.00289 0.00002 0.00222 -0.00019 189 2S 0.00144 -0.06744 0.00077 -0.30534 0.00041 51 52 53 54 55 V V V V V Eigenvalues -- 0.14639 0.16447 0.16839 0.17584 0.19158 1 1 C 1S 0.01341 0.01406 0.03651 -0.02845 -0.07925 2 2S -0.02568 0.02038 -0.03012 0.05214 0.12149 3 2PX -0.00434 0.07925 0.05369 0.04742 -0.08959 4 2PY 0.02671 0.04514 0.09661 0.03304 -0.07062 5 2PZ 0.08176 -0.01739 0.01982 -0.04723 -0.08739 6 3S -0.26239 -0.39949 -0.77853 0.29452 1.03641 7 3PX 0.04018 0.08621 0.07047 -0.04210 -0.46135 8 3PY 0.11421 0.14702 0.36415 -0.03431 -0.31403 9 3PZ 0.11499 -0.00319 0.01976 -0.21505 -0.62852 10 4XX 0.00486 -0.00325 -0.00031 0.00373 -0.00720 11 4YY -0.00176 0.00482 0.00092 -0.01232 -0.00928 12 4ZZ -0.00270 0.00722 0.00675 0.00116 -0.00236 13 4XY -0.00012 0.00639 0.00263 -0.00016 0.00364 14 4XZ -0.00209 0.00762 0.00405 0.00165 -0.00494 15 4YZ 0.00437 -0.00468 -0.00799 0.00327 0.00470 16 2 C 1S -0.00889 -0.01194 -0.07118 0.00918 0.02460 17 2S 0.01524 0.01214 0.08397 -0.03188 -0.07319 18 2PX 0.03565 -0.07367 -0.03322 0.02464 0.01838 19 2PY 0.00024 -0.00434 -0.06360 0.09752 -0.05177 20 2PZ 0.00150 0.04881 0.09623 0.03168 0.03716 21 3S 0.09905 0.25016 1.26837 -0.07030 0.01728 22 3PX 0.00970 -0.14550 -0.14612 0.00398 0.07189 23 3PY -0.03137 0.07390 -0.21546 0.45361 0.20368 24 3PZ -0.07958 0.11260 0.17263 0.34982 0.13248 25 4XX -0.00372 0.00074 -0.00494 -0.00215 0.00559 26 4YY 0.00227 0.00090 0.00141 0.00140 -0.01032 27 4ZZ -0.00054 -0.00524 -0.01017 0.00078 0.00930 28 4XY -0.00055 -0.00148 0.00179 -0.00317 -0.00666 29 4XZ 0.00159 -0.00230 -0.00208 -0.00029 0.00637 30 4YZ -0.00219 -0.00541 -0.00521 -0.01192 -0.00574 31 3 C 1S -0.00947 -0.01186 -0.07112 -0.00907 -0.02465 32 2S 0.01602 0.01191 0.08386 0.03172 0.07325 33 2PX 0.03756 -0.07414 -0.03356 -0.02454 -0.01850 34 2PY 0.00113 0.00441 0.06362 0.09755 -0.05169 35 2PZ 0.00041 0.04905 0.09650 -0.03164 -0.03716 36 3S 0.10894 0.24974 1.26776 0.06854 -0.01629 37 3PX 0.01369 -0.14647 -0.14675 -0.00342 -0.07177 38 3PY 0.03618 -0.07478 0.21561 0.45398 0.20382 39 3PZ -0.08017 0.11279 0.17292 -0.34932 -0.13179 40 4XX -0.00378 0.00074 -0.00493 0.00215 -0.00561 41 4YY 0.00227 0.00085 0.00139 -0.00135 0.01035 42 4ZZ -0.00065 -0.00520 -0.01013 -0.00081 -0.00933 43 4XY 0.00059 0.00148 -0.00179 -0.00318 -0.00663 44 4XZ 0.00170 -0.00230 -0.00209 0.00027 -0.00639 45 4YZ 0.00220 0.00543 0.00523 -0.01193 -0.00569 46 4 C 1S 0.01309 0.01406 0.03655 0.02840 0.07929 47 2S -0.02510 0.02042 -0.03018 -0.05206 -0.12154 48 2PX -0.00565 0.07944 0.05370 -0.04746 0.08956 49 2PY -0.02630 -0.04514 -0.09662 0.03318 -0.07093 50 2PZ 0.08185 -0.01771 0.01958 0.04725 0.08729 51 3S -0.25578 -0.40028 -0.77943 -0.29341 -1.03718 52 3PX 0.03602 0.08613 0.07039 0.04202 0.46103 53 3PY -0.11517 -0.14662 -0.36399 -0.03415 -0.31584 54 3PZ 0.11411 -0.00437 0.01897 0.21488 0.62797 55 4XX 0.00491 -0.00328 -0.00033 -0.00373 0.00721 56 4YY -0.00170 0.00482 0.00092 0.01231 0.00926 57 4ZZ -0.00280 0.00725 0.00679 -0.00116 0.00238 58 4XY 0.00008 -0.00638 -0.00262 -0.00014 0.00363 59 4XZ -0.00206 0.00760 0.00405 -0.00165 0.00496 60 4YZ -0.00436 0.00466 0.00797 0.00328 0.00471 61 5 H 1S 0.00118 0.03896 0.01842 0.00831 -0.05140 62 2S 0.32893 0.33734 0.63135 -0.24882 -1.39893 63 6 H 1S 0.00119 0.03894 0.01839 -0.00831 0.05142 64 2S 0.32324 0.33683 0.63156 0.24785 1.39955 65 7 C 1S 0.03457 -0.05657 -0.01793 -0.03436 0.05043 66 2S -0.07212 0.09095 0.04386 0.05076 -0.07211 67 2PX -0.07632 0.05505 0.06634 -0.01827 -0.03751 68 2PY 0.06205 -0.11914 -0.06987 0.02982 0.00248 69 2PZ -0.03644 0.01780 0.06580 -0.10778 0.14099 70 3S -0.45828 0.93079 0.09945 0.49478 -0.83735 71 3PX -0.11182 0.18747 0.12482 -0.19057 0.07255 72 3PY 0.22071 -0.47410 0.00462 -0.07783 -0.04766 73 3PZ -0.04991 0.02192 0.12748 -0.40429 0.39413 74 4XX 0.00514 -0.00987 -0.00519 -0.00030 0.00431 75 4YY -0.00728 0.01044 -0.00225 -0.01476 0.00938 76 4ZZ 0.00438 -0.00380 0.00295 0.00163 -0.00093 77 4XY -0.00809 0.00085 0.01024 0.00255 0.00067 78 4XZ 0.00851 -0.01377 -0.00498 -0.00271 0.00670 79 4YZ -0.00358 0.00841 0.01301 0.00598 -0.00734 80 8 H 1S 0.00219 -0.01554 0.04970 -0.01675 0.02509 81 2S 0.31057 -0.73129 0.11001 -0.61257 0.73852 82 9 C 1S 0.03439 -0.05661 -0.01792 0.03436 -0.05043 83 2S -0.07189 0.09105 0.04388 -0.05077 0.07214 84 2PX -0.07453 0.05489 0.06614 0.01811 0.03761 85 2PY -0.06208 0.11922 0.06975 0.02966 0.00269 86 2PZ -0.03893 0.01833 0.06632 0.10777 -0.14117 87 3S -0.45416 0.93086 0.09920 -0.49454 0.83741 88 3PX -0.10981 0.18746 0.12460 0.19019 -0.07247 89 3PY -0.21976 0.47388 -0.00538 -0.07857 -0.04690 90 3PZ -0.05638 0.02301 0.12863 0.40405 -0.39451 91 4XX 0.00513 -0.00989 -0.00521 0.00031 -0.00431 92 4YY -0.00736 0.01047 -0.00219 0.01473 -0.00934 93 4ZZ 0.00445 -0.00383 0.00290 -0.00162 0.00090 94 4XY 0.00813 -0.00082 -0.01023 0.00257 0.00067 95 4XZ 0.00842 -0.01376 -0.00498 0.00274 -0.00671 96 4YZ 0.00346 -0.00837 -0.01301 0.00603 -0.00735 97 10 H 1S 0.00216 -0.01554 0.04974 0.01664 -0.02505 98 2S 0.30358 -0.73099 0.11132 0.61201 -0.73891 99 11 H 1S 0.00812 0.00025 -0.01597 -0.00522 0.02696 100 2S -0.08890 0.00291 -0.72525 -0.54436 -0.08922 101 12 H 1S 0.00809 0.00030 -0.01592 0.00525 -0.02696 102 2S -0.07878 0.00209 -0.72515 0.54536 0.08913 103 13 C 1S -0.02363 0.00679 0.03511 -0.10382 -0.01877 104 2S 0.01921 -0.01788 -0.03691 0.07722 -0.00224 105 2PX 0.04229 -0.01230 0.08501 0.00896 -0.00685 106 2PY 0.05094 -0.00853 -0.04361 0.00144 -0.09576 107 2PZ 0.06275 0.07210 0.04932 0.10728 0.03233 108 3S 0.46124 -0.03914 -0.57215 2.09113 0.55385 109 3PX 0.15217 0.04834 0.28577 -0.09493 0.03324 110 3PY 0.12759 -0.01189 -0.25559 -0.36687 -0.40892 111 3PZ 0.12295 0.15557 0.21152 0.22266 -0.04396 112 4XX -0.00585 0.00292 -0.00236 -0.00366 0.00145 113 4YY -0.00265 -0.00103 -0.00231 -0.01319 -0.00983 114 4ZZ 0.00179 -0.00074 0.01048 -0.00365 0.00737 115 4XY -0.00456 -0.00380 -0.01027 -0.00073 -0.00072 116 4XZ -0.00180 0.00106 0.00624 -0.00031 0.00458 117 4YZ -0.00196 -0.00401 -0.01173 0.00113 0.00242 118 14 H 1S -0.03269 -0.00681 -0.02833 -0.00871 0.01764 119 2S -0.48639 -0.06409 -0.12888 -0.66694 0.03343 120 15 H 1S 0.01075 -0.00903 -0.00542 -0.01028 0.00914 121 2S -0.18162 -0.13452 0.31714 -0.86109 0.00890 122 16 C 1S -0.02368 0.00683 0.03520 0.10379 0.01882 123 2S 0.01945 -0.01797 -0.03700 -0.07719 0.00222 124 2PX 0.04184 -0.01217 0.08515 -0.00913 0.00686 125 2PY -0.05088 0.00860 0.04363 0.00160 -0.09562 126 2PZ 0.06219 0.07210 0.04924 -0.10742 -0.03252 127 3S 0.46062 -0.03915 -0.57399 -2.09063 -0.55488 128 3PX 0.15054 0.04865 0.28646 0.09417 -0.03322 129 3PY -0.12981 0.01242 0.25535 -0.36682 -0.40866 130 3PZ 0.12177 0.15516 0.21140 -0.22379 0.04346 131 4XX -0.00577 0.00291 -0.00234 0.00366 -0.00145 132 4YY -0.00269 -0.00106 -0.00235 0.01319 0.00983 133 4ZZ 0.00178 -0.00070 0.01053 0.00364 -0.00735 134 4XY 0.00460 0.00378 0.01025 -0.00075 -0.00070 135 4XZ -0.00169 0.00106 0.00627 0.00031 -0.00457 136 4YZ 0.00196 0.00400 0.01170 0.00113 0.00247 137 17 H 1S -0.03232 -0.00684 -0.02833 0.00880 -0.01763 138 2S -0.48418 -0.06389 -0.12831 0.66733 -0.03334 139 18 H 1S 0.01029 -0.00892 -0.00535 0.01027 -0.00917 140 2S -0.18333 -0.13347 0.31860 0.86097 -0.00835 141 19 O 1S -0.03333 0.06785 -0.01608 0.01222 -0.00271 142 2S 0.04547 -0.08973 0.01456 0.00158 0.00022 143 2PX -0.03735 0.07726 0.10228 -0.05600 0.01813 144 2PY -0.05045 0.17669 -0.09880 0.03920 0.02205 145 2PZ -0.06946 0.03772 0.11567 -0.01250 0.05105 146 3S 0.39174 -0.89221 0.24868 -0.24870 0.06022 147 3PX -0.02490 0.19224 0.17047 -0.03799 0.00577 148 3PY -0.09067 0.33478 -0.22516 0.07496 -0.00191 149 3PZ -0.14404 0.06714 0.18135 -0.03605 0.06816 150 4XX -0.01741 0.02451 -0.00196 0.01332 -0.00332 151 4YY -0.00957 0.01811 -0.00864 0.00728 -0.00413 152 4ZZ -0.01394 0.02991 -0.00750 0.00448 0.00521 153 4XY 0.00824 -0.00686 0.00539 -0.00262 0.00394 154 4XZ -0.00480 -0.00460 0.00808 0.00511 0.00253 155 4YZ -0.00386 -0.00886 0.00286 -0.00747 0.00288 156 20 O 1S -0.03335 0.06785 -0.01607 -0.01224 0.00272 157 2S 0.04555 -0.08972 0.01451 -0.00153 -0.00022 158 2PX -0.03702 0.07705 0.10233 0.05601 -0.01818 159 2PY 0.05093 -0.17679 0.09855 0.03925 0.02207 160 2PZ -0.07024 0.03747 0.11591 0.01244 -0.05103 161 3S 0.39158 -0.89220 0.24874 0.24890 -0.06036 162 3PX -0.02424 0.19194 0.17050 0.03804 -0.00583 163 3PY 0.09097 -0.33499 0.22474 0.07500 -0.00189 164 3PZ -0.14511 0.06671 0.18188 0.03597 -0.06821 165 4XX -0.01737 0.02450 -0.00199 -0.01333 0.00332 166 4YY -0.00954 0.01808 -0.00864 -0.00725 0.00413 167 4ZZ -0.01402 0.02995 -0.00749 -0.00449 -0.00519 168 4XY -0.00819 0.00686 -0.00541 -0.00260 0.00395 169 4XZ -0.00483 -0.00459 0.00807 -0.00513 -0.00251 170 4YZ 0.00388 0.00884 -0.00288 -0.00747 0.00291 171 21 C 1S 0.07714 -0.06214 0.07421 0.00001 -0.00002 172 2S -0.11734 0.10702 -0.12210 -0.00002 0.00006 173 2PX -0.28357 -0.30356 0.17949 0.00000 -0.00010 174 2PY -0.00011 0.00014 -0.00004 0.15175 -0.06059 175 2PZ 0.18166 -0.00543 0.01883 0.00024 -0.00004 176 3S -1.16968 0.57909 -0.91337 -0.00005 0.00021 177 3PX -0.73275 -0.83656 0.54099 -0.00007 -0.00020 178 3PY -0.00018 0.00043 -0.00033 0.24408 -0.06572 179 3PZ 0.45660 -0.03901 0.11076 0.00042 0.00004 180 4XX 0.01254 -0.00291 -0.00446 0.00001 0.00000 181 4YY -0.00231 -0.00384 0.01986 -0.00002 -0.00001 182 4ZZ 0.00640 -0.00058 -0.00850 0.00001 0.00000 183 4XY -0.00002 0.00003 0.00001 0.01054 -0.00318 184 4XZ 0.00293 -0.02108 0.01073 0.00001 -0.00001 185 4YZ 0.00003 0.00000 0.00002 0.00410 0.00304 186 22 H 1S 0.07504 0.01849 -0.03594 0.00001 0.00002 187 2S 1.71941 0.63595 -0.14377 0.00034 0.00015 188 23 H 1S 0.02854 -0.01656 -0.02125 0.00000 -0.00001 189 2S -0.11519 -0.51941 0.47296 -0.00025 -0.00031 56 57 58 59 60 V V V V V Eigenvalues -- 0.19228 0.20307 0.22877 0.23538 0.24294 1 1 C 1S 0.01262 -0.04037 -0.01696 0.00981 0.00727 2 2S -0.03357 0.11109 0.06524 0.00434 -0.00111 3 2PX -0.01093 -0.00849 0.00698 0.06098 0.07614 4 2PY 0.02643 0.00171 -0.03228 -0.05389 0.10077 5 2PZ 0.04578 -0.04030 0.02210 -0.00794 0.08303 6 3S -0.14792 0.15704 0.21886 -0.51032 -0.41679 7 3PX 0.03715 -0.34131 -0.01361 0.07203 0.26039 8 3PY 0.12559 -0.23692 -0.21045 -0.29209 0.33472 9 3PZ 0.05744 -0.42948 -0.08753 -0.05284 0.42064 10 4XX 0.00071 0.00334 0.00220 -0.00209 -0.00408 11 4YY -0.00268 -0.01130 0.00526 0.00613 0.01273 12 4ZZ 0.00075 0.00374 -0.00132 -0.00527 -0.00895 13 4XY -0.00508 0.00320 0.00844 -0.00181 -0.00851 14 4XZ -0.00208 0.00145 0.00353 -0.00557 -0.01196 15 4YZ -0.00321 0.00496 0.00306 0.00093 0.00207 16 2 C 1S -0.04847 0.04748 0.01905 0.02595 0.04841 17 2S 0.06110 -0.07404 -0.02570 -0.04314 -0.05316 18 2PX 0.01614 -0.01876 -0.00840 -0.02878 -0.03398 19 2PY -0.06122 0.11878 0.09911 0.01210 -0.17834 20 2PZ 0.04021 -0.00350 0.08218 -0.00965 -0.19312 21 3S 0.78832 -0.49967 -0.32251 -0.41133 -0.89968 22 3PX 0.15567 -0.09768 -0.03895 -0.39802 -0.21949 23 3PY -0.26870 0.70362 0.47099 0.13397 -0.91561 24 3PZ 0.13478 0.03209 0.26085 0.00004 -0.85984 25 4XX -0.00311 -0.00249 0.00450 0.00602 0.00231 26 4YY -0.00418 0.00651 -0.00248 -0.00448 -0.00045 27 4ZZ -0.00278 0.00592 0.00185 0.00256 0.00501 28 4XY -0.00117 -0.00629 0.00385 0.01030 0.00162 29 4XZ -0.00020 0.00495 0.00853 0.01283 0.00078 30 4YZ 0.00031 -0.00032 -0.00840 -0.00369 0.00450 31 3 C 1S -0.04850 -0.04746 0.01901 -0.02602 0.04844 32 2S 0.06114 0.07402 -0.02571 0.04313 -0.05317 33 2PX 0.01624 0.01881 -0.00848 0.02871 -0.03383 34 2PY 0.06129 0.11882 -0.09915 0.01202 0.17878 35 2PZ 0.04027 0.00373 0.08197 0.00968 -0.19289 36 3S 0.78862 0.49944 -0.32159 0.41294 -0.89998 37 3PX 0.15618 0.09817 -0.03937 0.39809 -0.21862 38 3PY 0.26911 0.70375 -0.47132 0.13299 0.91767 39 3PZ 0.13523 -0.03095 0.25980 0.00041 -0.85898 40 4XX -0.00311 0.00248 0.00449 -0.00602 0.00230 41 4YY -0.00417 -0.00650 -0.00251 0.00449 -0.00042 42 4ZZ -0.00279 -0.00592 0.00187 -0.00259 0.00500 43 4XY 0.00116 -0.00630 -0.00387 0.01033 -0.00163 44 4XZ -0.00019 -0.00496 0.00851 -0.01282 0.00076 45 4YZ -0.00032 -0.00031 0.00837 -0.00368 -0.00456 46 4 C 1S 0.01261 0.04037 -0.01693 -0.00979 0.00729 47 2S -0.03360 -0.11105 0.06519 -0.00432 -0.00116 48 2PX -0.01106 0.00860 0.00700 -0.06119 0.07587 49 2PY -0.02641 0.00161 0.03224 -0.05381 -0.10098 50 2PZ 0.04576 0.04026 0.02212 0.00776 0.08268 51 3S -0.14721 -0.15723 0.21840 0.51000 -0.41704 52 3PX 0.03713 0.34126 -0.01359 -0.07274 0.25945 53 3PY -0.12579 -0.23806 0.21045 -0.29210 -0.33528 54 3PZ 0.05739 0.42911 -0.08717 0.05178 0.41950 55 4XX 0.00071 -0.00334 0.00218 0.00209 -0.00407 56 4YY -0.00269 0.01129 0.00529 -0.00613 0.01272 57 4ZZ 0.00075 -0.00372 -0.00134 0.00528 -0.00894 58 4XY 0.00508 0.00322 -0.00844 -0.00182 0.00855 59 4XZ -0.00206 -0.00144 0.00352 0.00558 -0.01195 60 4YZ 0.00321 0.00499 -0.00305 0.00091 -0.00203 61 5 H 1S -0.01656 -0.00319 0.01834 -0.02265 -0.03819 62 2S 0.23715 -0.68293 -0.22621 0.00445 0.73001 63 6 H 1S -0.01658 0.00322 0.01836 0.02265 -0.03820 64 2S 0.23693 0.68317 -0.22605 -0.00509 0.72910 65 7 C 1S 0.05061 -0.04095 -0.01087 -0.01229 -0.01416 66 2S -0.08622 0.09716 -0.00321 0.01724 0.01967 67 2PX -0.03874 0.00407 -0.01471 0.02001 0.00327 68 2PY 0.14697 -0.03208 -0.02997 -0.02841 -0.02349 69 2PZ 0.03439 -0.10518 -0.01129 0.00765 -0.01997 70 3S -0.79114 0.30964 0.23215 0.10947 0.24534 71 3PX -0.04208 -0.15869 0.05029 -0.07916 -0.02356 72 3PY 0.34719 -0.46133 -0.11883 -0.15613 -0.09439 73 3PZ 0.03491 -0.44893 0.00196 -0.00251 0.02970 74 4XX 0.00059 -0.00530 -0.00556 -0.00792 -0.00268 75 4YY 0.00329 -0.00953 0.00056 -0.00072 0.00227 76 4ZZ 0.00367 0.00034 0.00026 0.00161 -0.00149 77 4XY -0.00752 -0.00047 -0.00012 -0.00334 0.00630 78 4XZ -0.00086 -0.00239 -0.00291 -0.00338 0.00138 79 4YZ -0.00793 0.00620 -0.00107 0.00022 -0.00017 80 8 H 1S -0.01768 -0.02568 0.00146 -0.00380 0.00551 81 2S 0.72536 -0.90761 -0.16129 -0.15281 -0.23353 82 9 C 1S 0.05061 0.04090 -0.01089 0.01233 -0.01415 83 2S -0.08618 -0.09709 -0.00317 -0.01724 0.01963 84 2PX -0.03874 -0.00411 -0.01473 -0.02003 0.00326 85 2PY -0.14703 -0.03207 0.03006 -0.02847 0.02352 86 2PZ 0.03421 0.10524 -0.01121 -0.00759 -0.02005 87 3S -0.79129 -0.30893 0.23229 -0.11047 0.24537 88 3PX -0.04203 0.15845 0.05035 0.07939 -0.02381 89 3PY -0.34745 -0.46203 0.11898 -0.15656 0.09424 90 3PZ 0.03478 0.44820 0.00210 0.00222 0.02950 91 4XX 0.00060 0.00529 -0.00557 0.00792 -0.00267 92 4YY 0.00326 0.00950 0.00056 0.00073 0.00227 93 4ZZ 0.00370 -0.00031 0.00026 -0.00161 -0.00149 94 4XY 0.00753 -0.00047 0.00013 -0.00334 -0.00631 95 4XZ -0.00084 0.00238 -0.00290 0.00337 0.00138 96 4YZ 0.00793 0.00622 0.00107 0.00022 0.00018 97 10 H 1S -0.01767 0.02565 0.00148 0.00379 0.00547 98 2S 0.72584 0.90708 -0.16154 0.15362 -0.23395 99 11 H 1S -0.03003 -0.07841 0.00256 0.02162 -0.01317 100 2S -0.64614 -1.08388 0.67710 -0.30337 -0.68821 101 12 H 1S -0.03004 0.07842 0.00255 -0.02160 -0.01322 102 2S -0.64530 1.08389 0.67775 0.30355 -0.68813 103 13 C 1S 0.01186 0.07076 -0.03066 0.01924 -0.06267 104 2S -0.00945 -0.09514 0.05613 -0.03066 0.04822 105 2PX 0.01681 0.04169 0.11414 -0.30111 0.01123 106 2PY 0.00084 0.01254 0.05670 -0.03449 0.06972 107 2PZ 0.05065 -0.07287 0.07366 0.10788 -0.09719 108 3S -0.25612 -0.91654 0.47475 -0.23335 1.34287 109 3PX 0.08663 0.02947 0.49139 -1.20502 -0.11694 110 3PY -0.16505 -0.05874 0.19537 -0.19689 0.35260 111 3PZ 0.17538 -0.32464 0.31571 0.44965 -0.83736 112 4XX -0.00151 0.00176 -0.01561 0.00000 0.01069 113 4YY -0.00296 0.01350 0.00368 0.00045 0.00193 114 4ZZ 0.00493 0.00456 0.00811 0.00369 -0.02397 115 4XY -0.00696 -0.00048 -0.01735 -0.00765 -0.00049 116 4XZ -0.00012 0.00169 -0.00806 0.00167 -0.01399 117 4YZ -0.00940 -0.00436 -0.00319 0.00303 0.01288 118 14 H 1S -0.03044 0.02091 -0.12169 0.04106 0.02768 119 2S -0.08968 0.41868 -1.03762 1.30749 -0.25901 120 15 H 1S 0.00332 0.01524 0.03773 -0.02258 0.06432 121 2S 0.02622 0.72084 -0.08658 -1.06796 0.04885 122 16 C 1S 0.01192 -0.07076 -0.03065 -0.01920 -0.06256 123 2S -0.00950 0.09512 0.05614 0.03065 0.04810 124 2PX 0.01678 -0.04166 0.11427 0.30095 0.01143 125 2PY -0.00097 0.01243 -0.05695 -0.03447 -0.07008 126 2PZ 0.05057 0.07294 0.07335 -0.10816 -0.09704 127 3S -0.25750 0.91670 0.47442 0.23246 1.34091 128 3PX 0.08687 -0.02931 0.49203 1.20463 -0.11684 129 3PY 0.16414 -0.05929 -0.19642 -0.19687 -0.35343 130 3PZ 0.17542 0.32440 0.31460 -0.45007 -0.83676 131 4XX -0.00150 -0.00176 -0.01559 -0.00002 0.01065 132 4YY -0.00299 -0.01349 0.00365 -0.00045 0.00201 133 4ZZ 0.00496 -0.00458 0.00813 -0.00366 -0.02400 134 4XY 0.00696 -0.00049 0.01738 -0.00766 0.00050 135 4XZ -0.00008 -0.00169 -0.00802 -0.00166 -0.01402 136 4YZ 0.00938 -0.00437 0.00319 0.00302 -0.01283 137 17 H 1S -0.03039 -0.02090 -0.12172 -0.04102 0.02751 138 2S -0.08908 -0.41870 -1.03798 -1.30701 -0.26080 139 18 H 1S 0.00326 -0.01524 0.03771 0.02253 0.06430 140 2S 0.02649 -0.72080 -0.08588 1.06793 0.04870 141 19 O 1S 0.02268 0.00463 0.00738 -0.00662 0.00644 142 2S -0.02706 0.01036 -0.01070 0.01112 -0.01162 143 2PX -0.15613 -0.01805 -0.03630 0.02049 0.00333 144 2PY 0.19810 -0.01329 0.04618 -0.05540 0.03484 145 2PZ -0.09165 -0.05720 0.09595 -0.02915 0.02183 146 3S -0.32207 -0.14211 -0.12051 0.06568 -0.09877 147 3PX -0.30574 -0.00339 -0.03234 0.00444 0.01369 148 3PY 0.38033 0.05644 0.05618 -0.02703 0.03102 149 3PZ -0.18930 -0.08509 0.15530 -0.01534 0.05696 150 4XX 0.00856 0.00485 0.00305 -0.00934 0.00251 151 4YY 0.00975 0.00473 0.00657 -0.00063 0.00056 152 4ZZ 0.00685 0.00686 -0.00460 0.00115 0.00111 153 4XY -0.00405 -0.00111 -0.00603 0.00122 -0.00092 154 4XZ -0.00962 -0.00562 -0.00356 -0.00702 -0.00303 155 4YZ -0.00343 0.00009 -0.00001 0.00630 0.00225 156 20 O 1S 0.02263 -0.00460 0.00738 0.00661 0.00646 157 2S -0.02703 -0.01039 -0.01068 -0.01108 -0.01165 158 2PX -0.15618 0.01811 -0.03644 -0.02055 0.00333 159 2PY -0.19771 -0.01350 -0.04640 -0.05547 -0.03493 160 2PZ -0.09201 0.05723 0.09586 0.02905 0.02188 161 3S -0.32128 0.14164 -0.12055 -0.06568 -0.09900 162 3PX -0.30592 0.00356 -0.03250 -0.00451 0.01383 163 3PY -0.37952 0.05613 -0.05651 -0.02716 -0.03118 164 3PZ -0.18995 0.08527 0.15516 0.01522 0.05706 165 4XX 0.00854 -0.00482 0.00307 0.00935 0.00253 166 4YY 0.00972 -0.00473 0.00656 0.00061 0.00058 167 4ZZ 0.00683 -0.00683 -0.00459 -0.00112 0.00110 168 4XY 0.00408 -0.00113 0.00603 0.00120 0.00094 169 4XZ -0.00962 0.00562 -0.00354 0.00703 -0.00303 170 4YZ 0.00344 0.00009 0.00005 0.00631 -0.00223 171 21 C 1S -0.09800 -0.00002 0.03332 -0.00003 0.01039 172 2S 0.16897 0.00002 -0.02613 0.00006 -0.03692 173 2PX -0.08631 0.00002 -0.02150 -0.00009 0.03069 174 2PY 0.00033 0.00247 0.00022 -0.12706 0.00001 175 2PZ -0.21226 0.00002 -0.30169 0.00003 -0.13998 176 3S 1.23227 0.00035 -0.77773 0.00042 -0.20166 177 3PX -0.32841 0.00000 0.19361 -0.00020 0.06234 178 3PY 0.00112 0.13151 0.00059 -0.06876 0.00040 179 3PZ -0.66928 0.00008 -0.85405 0.00029 -0.34563 180 4XX 0.00781 0.00000 -0.00821 -0.00001 -0.00515 181 4YY -0.02662 0.00001 -0.00239 0.00002 -0.00543 182 4ZZ 0.01483 -0.00001 0.01853 -0.00001 0.00512 183 4XY 0.00001 -0.00282 0.00000 -0.01366 -0.00001 184 4XZ -0.01855 -0.00001 -0.00093 -0.00001 -0.00371 185 4YZ -0.00003 -0.00082 -0.00003 -0.00371 -0.00001 186 22 H 1S 0.03387 0.00000 -0.03007 0.00002 -0.00878 187 2S -0.55681 -0.00013 -0.23255 0.00018 -0.16518 188 23 H 1S 0.05690 -0.00002 0.10970 -0.00003 0.03855 189 2S 0.14054 -0.00019 1.58273 -0.00079 0.61049 61 62 63 64 65 V V V V V Eigenvalues -- 0.25297 0.30958 0.31386 0.32789 0.35849 1 1 C 1S 0.01308 0.04851 -0.06048 -0.00049 -0.00158 2 2S -0.02195 -0.04464 0.03092 -0.01082 -0.00657 3 2PX -0.07060 -0.02304 0.11866 -0.07484 -0.00109 4 2PY -0.02546 -0.20037 -0.04133 0.01989 0.02842 5 2PZ -0.14950 0.04182 0.10045 0.08240 0.01059 6 3S -0.31537 -1.43372 1.94562 -0.05146 0.23271 7 3PX -0.41862 -0.00558 0.91507 -0.08868 0.00616 8 3PY -0.25957 -1.40135 -0.71242 -0.22728 0.27302 9 3PZ -0.56988 0.28950 0.78259 0.15265 0.13399 10 4XX -0.00627 -0.00322 -0.01702 0.01125 0.00310 11 4YY 0.00220 0.02490 0.00744 -0.00846 -0.00166 12 4ZZ 0.00427 -0.01674 -0.00236 -0.00641 0.00051 13 4XY 0.00286 -0.00335 0.02466 0.00293 -0.00166 14 4XZ -0.00356 -0.01396 -0.01195 -0.00968 0.00061 15 4YZ 0.00662 0.00079 0.02284 -0.00115 0.00121 16 2 C 1S -0.00050 0.05378 0.05022 0.01646 0.00348 17 2S -0.02277 -0.05987 -0.05575 -0.02120 0.03356 18 2PX -0.03212 0.05036 0.17210 0.09640 0.01040 19 2PY -0.04155 -0.03794 -0.13487 0.01713 -0.00113 20 2PZ 0.02816 -0.15332 0.17527 -0.04660 -0.01782 21 3S 0.32764 -1.37982 -1.39545 -0.38888 -0.24827 22 3PX -0.32598 0.05976 1.07664 0.07285 -0.03120 23 3PY -0.10915 -0.09481 -0.85733 -0.07115 -0.19177 24 3PZ -0.20567 -0.67797 1.01535 -0.12268 -0.13422 25 4XX -0.00186 0.00944 0.01069 -0.00476 -0.00826 26 4YY 0.00687 -0.02186 -0.00204 0.00277 0.00235 27 4ZZ -0.00532 0.01838 -0.00276 0.00331 0.00676 28 4XY 0.01249 0.01067 -0.01257 0.00578 -0.01156 29 4XZ -0.00575 0.01146 0.00233 0.00118 -0.00131 30 4YZ 0.02130 0.01427 -0.01334 -0.00276 0.00784 31 3 C 1S 0.00057 -0.05360 0.05039 -0.01655 -0.00347 32 2S 0.02267 0.05963 -0.05589 0.02126 -0.03354 33 2PX 0.03204 -0.05011 0.17222 -0.09680 -0.01051 34 2PY -0.04129 -0.03766 0.13455 0.01696 -0.00130 35 2PZ -0.02863 0.15377 0.17531 0.04630 0.01740 36 3S -0.32871 1.37520 -1.39985 0.39198 0.24841 37 3PX 0.32552 -0.05715 1.07841 -0.07526 0.02972 38 3PY -0.10865 -0.09286 0.85498 -0.07297 -0.19206 39 3PZ 0.20351 0.68072 1.01564 0.12028 0.13236 40 4XX 0.00188 -0.00938 0.01076 0.00477 0.00827 41 4YY -0.00696 0.02179 -0.00217 -0.00276 -0.00236 42 4ZZ 0.00539 -0.01836 -0.00267 -0.00332 -0.00675 43 4XY 0.01245 0.01074 0.01253 0.00577 -0.01161 44 4XZ 0.00579 -0.01141 0.00240 -0.00117 0.00130 45 4YZ 0.02126 0.01441 0.01330 -0.00280 0.00786 46 4 C 1S -0.01306 -0.04870 -0.06037 0.00061 0.00163 47 2S 0.02194 0.04480 0.03085 0.01068 0.00664 48 2PX 0.07059 0.02322 0.11900 0.07462 0.00115 49 2PY -0.02597 -0.20027 0.04176 0.01999 0.02836 50 2PZ 0.14961 -0.04178 0.10058 -0.08244 -0.01062 51 3S 0.31420 1.43913 1.94226 0.04741 -0.23457 52 3PX 0.41853 0.00690 0.91735 0.08647 -0.00658 53 3PY -0.26162 -1.39901 0.71408 -0.22873 0.27248 54 3PZ 0.57002 -0.28920 0.78463 -0.15470 -0.13403 55 4XX 0.00628 0.00316 -0.01711 -0.01121 -0.00307 56 4YY -0.00220 -0.02485 0.00764 0.00842 0.00167 57 4ZZ -0.00429 0.01672 -0.00245 0.00642 -0.00052 58 4XY 0.00286 -0.00348 -0.02458 0.00298 -0.00164 59 4XZ 0.00356 0.01392 -0.01203 0.00970 -0.00060 60 4YZ 0.00662 0.00065 -0.02280 -0.00111 0.00125 61 5 H 1S -0.00579 -0.05706 0.07838 -0.05169 0.00421 62 2S -0.70282 -0.14630 0.22050 -0.03838 0.14411 63 6 H 1S 0.00570 0.05724 0.07827 0.05150 -0.00431 64 2S 0.70395 0.14741 0.22059 0.03795 -0.14403 65 7 C 1S -0.01033 -0.00838 -0.00392 -0.02116 0.11460 66 2S 0.00667 0.01019 0.00317 -0.02359 -0.13575 67 2PX -0.02296 0.05675 0.00663 -0.13951 -0.16056 68 2PY 0.03052 -0.03532 -0.01012 0.26554 -0.16097 69 2PZ 0.00467 -0.03892 0.03775 -0.13213 -0.23940 70 3S 0.27426 0.03992 0.01710 1.25565 -2.49497 71 3PX -0.06499 0.07447 -0.02559 -0.63627 -0.99563 72 3PY 0.20609 -0.30455 0.01853 1.83726 -1.87514 73 3PZ 0.00534 -0.03452 0.00827 -0.29852 -0.93445 74 4XX 0.00055 0.00041 -0.00133 0.00728 -0.00549 75 4YY -0.00554 0.00090 0.00030 -0.02740 0.02318 76 4ZZ 0.00196 -0.00291 0.00080 0.00496 -0.01106 77 4XY 0.00119 0.00181 0.00300 0.00483 -0.00162 78 4XZ 0.00068 -0.00314 0.00106 0.01238 0.01183 79 4YZ 0.00123 0.00234 -0.00108 -0.00149 0.00514 80 8 H 1S 0.00133 -0.01345 -0.00626 -0.00315 0.08278 81 2S 0.01490 -0.32538 0.04197 0.41750 -1.06408 82 9 C 1S 0.01035 0.00835 -0.00399 0.02116 -0.11460 83 2S -0.00674 -0.01021 0.00338 0.02370 0.13575 84 2PX 0.02295 -0.05688 0.00713 0.13969 0.16047 85 2PY 0.03051 -0.03521 0.01057 0.26523 -0.16136 86 2PZ -0.00464 0.03902 0.03803 0.13266 0.23898 87 3S -0.27452 -0.03934 0.01687 -1.25646 2.49523 88 3PX 0.06517 -0.07475 -0.02383 0.63707 0.99450 89 3PY 0.20593 -0.30445 -0.01578 1.83606 -1.87744 90 3PZ -0.00498 0.03401 0.00898 0.30202 0.93026 91 4XX -0.00054 -0.00043 -0.00135 -0.00729 0.00547 92 4YY 0.00553 -0.00092 0.00035 0.02740 -0.02321 93 4ZZ -0.00196 0.00294 0.00080 -0.00496 0.01111 94 4XY 0.00119 0.00183 -0.00301 0.00489 -0.00160 95 4XZ -0.00069 0.00315 0.00101 -0.01236 -0.01184 96 4YZ 0.00126 0.00232 0.00107 -0.00141 0.00509 97 10 H 1S -0.00137 0.01347 -0.00632 0.00304 -0.08262 98 2S -0.01479 0.32530 0.04078 -0.41692 1.06292 99 11 H 1S -0.04520 0.09557 -0.01905 -0.01225 -0.00634 100 2S 0.06815 -0.11049 -0.47440 -0.11805 0.13314 101 12 H 1S 0.04517 -0.09562 -0.01871 0.01234 0.00638 102 2S -0.06914 0.10878 -0.47465 0.11842 -0.13255 103 13 C 1S 0.05188 0.02145 0.01293 0.00757 0.01025 104 2S -0.05120 -0.02309 -0.01024 -0.01132 0.00660 105 2PX 0.01265 0.14645 0.02001 0.01059 0.00220 106 2PY 0.31924 -0.14814 -0.06825 -0.06106 0.01802 107 2PZ 0.13294 0.19306 0.02865 0.01507 0.06889 108 3S -0.96507 -0.35552 -0.52207 -0.15233 -0.26889 109 3PX 0.06563 0.59192 -0.17567 0.08327 0.00295 110 3PY 1.39678 -0.55990 -0.30831 -0.19940 0.17776 111 3PZ 0.50968 0.87528 0.04611 0.12367 0.30977 112 4XX -0.01462 0.00230 -0.00432 0.00453 -0.00028 113 4YY 0.02714 -0.00853 0.01129 -0.00407 0.00145 114 4ZZ -0.00568 0.00897 -0.00648 -0.00159 0.00403 115 4XY 0.00214 0.00206 0.00757 0.00012 -0.00151 116 4XZ -0.00130 0.01370 -0.00665 0.00526 -0.00902 117 4YZ 0.00508 0.00471 -0.02274 -0.00122 0.00205 118 14 H 1S -0.06275 0.01242 -0.02847 0.01977 -0.02733 119 2S -0.50339 -0.46583 0.19077 0.05368 -0.11983 120 15 H 1S -0.03891 -0.01595 -0.04215 -0.00417 0.01055 121 2S -0.55999 0.12340 0.06741 0.10535 -0.21553 122 16 C 1S -0.05200 -0.02143 0.01296 -0.00760 -0.01030 123 2S 0.05130 0.02310 -0.01024 0.01136 -0.00660 124 2PX -0.01248 -0.14660 0.02064 -0.01067 -0.00231 125 2PY 0.31930 -0.14749 0.06853 -0.06122 0.01816 126 2PZ -0.13255 -0.19319 0.02913 -0.01534 -0.06882 127 3S 0.96772 0.35429 -0.52270 0.15332 0.27040 128 3PX -0.06502 -0.59319 -0.17300 -0.08313 -0.00300 129 3PY 1.39690 -0.55710 0.30987 -0.19968 0.17769 130 3PZ -0.50870 -0.87627 0.04856 -0.12423 -0.31031 131 4XX 0.01464 -0.00232 -0.00433 -0.00452 0.00029 132 4YY -0.02716 0.00856 0.01122 0.00405 -0.00146 133 4ZZ 0.00566 -0.00898 -0.00638 0.00160 -0.00406 134 4XY 0.00210 0.00205 -0.00755 0.00015 -0.00154 135 4XZ 0.00127 -0.01374 -0.00660 -0.00524 0.00900 136 4YZ 0.00498 0.00483 0.02277 -0.00127 0.00203 137 17 H 1S 0.06283 -0.01245 -0.02839 -0.01967 0.02739 138 2S 0.50280 0.46628 0.18887 -0.05395 0.11973 139 18 H 1S 0.03903 0.01582 -0.04222 0.00428 -0.01047 140 2S 0.55997 -0.12292 0.06846 -0.10528 0.21544 141 19 O 1S 0.00046 -0.00436 0.00409 0.02074 0.04098 142 2S -0.00176 0.01809 -0.03085 -0.04995 -0.04117 143 2PX -0.01575 -0.05935 0.05037 0.19843 0.17783 144 2PY -0.00171 0.03149 -0.03137 -0.07023 0.02870 145 2PZ 0.02700 -0.01835 -0.01069 0.15614 0.16183 146 3S 0.00903 0.03237 0.03563 -0.21414 -0.83657 147 3PX 0.00386 -0.09236 0.04105 0.45569 0.35445 148 3PY -0.01554 0.03747 -0.02085 -0.19970 0.30006 149 3PZ 0.03564 -0.07155 -0.00105 0.37513 0.24721 150 4XX 0.00131 0.00701 -0.00124 0.00094 0.02170 151 4YY 0.00274 0.00215 -0.00750 0.01041 -0.00106 152 4ZZ -0.00420 -0.00255 -0.00743 -0.00235 0.01850 153 4XY -0.00650 0.00078 -0.00197 -0.01683 0.02170 154 4XZ 0.00518 0.00413 -0.00159 0.00167 -0.00781 155 4YZ -0.00355 -0.00418 0.00272 -0.01510 0.01394 156 20 O 1S -0.00044 0.00439 0.00401 -0.02076 -0.04100 157 2S 0.00172 -0.01820 -0.03062 0.04999 0.04123 158 2PX 0.01572 0.05954 0.04957 -0.19849 -0.17782 159 2PY -0.00171 0.03157 0.03111 -0.06991 0.02910 160 2PZ -0.02703 0.01838 -0.01105 -0.15630 -0.16189 161 3S -0.00920 -0.03243 0.03632 0.21451 0.83691 162 3PX -0.00394 0.09257 0.03967 -0.45591 -0.35434 163 3PY -0.01562 0.03735 0.02047 -0.19874 0.30088 164 3PZ -0.03568 0.07169 -0.00206 -0.37574 -0.24681 165 4XX -0.00131 -0.00700 -0.00122 -0.00095 -0.02167 166 4YY -0.00273 -0.00216 -0.00748 -0.01034 0.00099 167 4ZZ 0.00419 0.00252 -0.00743 0.00229 -0.01846 168 4XY -0.00648 0.00081 0.00194 -0.01684 0.02169 169 4XZ -0.00521 -0.00415 -0.00156 -0.00169 0.00785 170 4YZ -0.00357 -0.00419 -0.00271 -0.01512 0.01399 171 21 C 1S 0.00001 0.00002 0.00575 -0.00001 0.00000 172 2S -0.00004 -0.00006 -0.02305 0.00004 -0.00001 173 2PX 0.00001 0.00001 -0.00646 -0.00004 -0.00008 174 2PY 0.07897 0.08197 -0.00036 -0.05033 -0.28898 175 2PZ -0.00005 0.00008 0.03217 -0.00008 -0.00034 176 3S -0.00014 -0.00020 -0.03337 0.00003 -0.00002 177 3PX -0.00007 0.00016 0.02444 -0.00045 0.00002 178 3PY -0.07251 0.13978 -0.00113 -0.85681 0.12338 179 3PZ -0.00044 0.00013 0.07106 -0.00074 -0.00002 180 4XX -0.00001 -0.00001 -0.00472 -0.00001 0.00000 181 4YY -0.00001 0.00000 0.00402 0.00002 0.00002 182 4ZZ 0.00001 0.00001 0.00016 -0.00001 -0.00003 183 4XY 0.00538 0.00738 -0.00002 -0.00822 -0.01071 184 4XZ 0.00001 0.00001 0.00283 -0.00002 -0.00002 185 4YZ -0.00101 0.00307 -0.00002 -0.00780 -0.01097 186 22 H 1S -0.00002 -0.00005 -0.01824 0.00002 0.00003 187 2S -0.00005 0.00006 0.05380 0.00008 -0.00007 188 23 H 1S 0.00006 0.00002 0.00120 0.00001 -0.00001 189 2S 0.00063 0.00011 -0.09291 -0.00004 0.00023 66 67 68 69 70 V V V V V Eigenvalues -- 0.43748 0.47155 0.47593 0.49325 0.51333 1 1 C 1S -0.09115 -0.00049 0.03872 -0.00490 -0.00098 2 2S 0.02696 -0.05283 -0.01784 0.01115 -0.36625 3 2PX 0.05353 -0.03063 -0.17506 0.11527 -0.05857 4 2PY 0.15120 -0.12472 0.20804 -0.20807 0.01916 5 2PZ 0.10025 0.14871 -0.11045 0.07595 -0.11362 6 3S 3.50875 0.15232 -1.56044 0.01295 0.42648 7 3PX 1.01127 -0.03027 -1.88579 -0.11588 0.03182 8 3PY 2.27382 0.10252 1.63775 0.33031 -0.07922 9 3PZ 1.20594 -0.17084 -1.48471 -0.08494 0.11267 10 4XX 0.00299 0.00903 0.01484 0.00424 -0.00546 11 4YY -0.00757 -0.01814 -0.01812 -0.02592 -0.04395 12 4ZZ 0.00682 0.00503 -0.00320 0.01113 -0.02032 13 4XY -0.00925 -0.00128 0.00356 -0.01869 0.01029 14 4XZ 0.00449 0.00177 0.00417 0.00962 -0.04079 15 4YZ -0.00778 -0.00413 0.00539 -0.01772 0.00192 16 2 C 1S 0.07988 0.00371 -0.04353 -0.00160 0.00070 17 2S -0.06342 -0.10475 0.00892 0.01987 -0.12949 18 2PX -0.11287 -0.14612 -0.05089 -0.17674 0.21010 19 2PY -0.13493 -0.05601 0.07026 -0.01157 0.03703 20 2PZ -0.14875 -0.09331 -0.20022 -0.14975 0.06252 21 3S -2.35856 0.18881 2.11188 0.12596 -0.07610 22 3PX 0.26692 0.23941 -1.71355 0.38287 -0.22382 23 3PY -1.85123 0.05899 0.96080 -0.01250 -0.16785 24 3PZ -0.62003 0.25580 -1.81074 0.20648 -0.14855 25 4XX 0.00057 0.00428 -0.02223 0.01357 -0.00687 26 4YY -0.00034 0.00270 0.00909 -0.01363 -0.00279 27 4ZZ -0.00788 -0.02334 0.01622 -0.00270 -0.00185 28 4XY -0.01658 0.00221 0.00777 -0.02480 0.02112 29 4XZ -0.01044 -0.00757 -0.01306 0.00916 -0.03211 30 4YZ -0.00638 -0.02100 0.01222 -0.02142 0.00026 31 3 C 1S -0.07988 0.00405 0.04350 -0.00155 0.00071 32 2S 0.06327 -0.10509 -0.00826 0.01982 -0.12916 33 2PX 0.11249 -0.14581 0.05180 -0.17653 0.21027 34 2PY -0.13503 0.05681 0.06934 0.01199 -0.03764 35 2PZ 0.14841 -0.09232 0.20099 -0.14950 0.06246 36 3S 2.35843 0.17450 -2.11175 0.12427 -0.07624 37 3PX -0.26902 0.25035 1.71202 0.38378 -0.22408 38 3PY -1.85167 -0.05235 0.95594 0.01273 0.16876 39 3PZ 0.61701 0.26647 1.80915 0.20684 -0.14812 40 4XX -0.00061 0.00443 0.02225 0.01365 -0.00690 41 4YY 0.00040 0.00258 -0.00915 -0.01376 -0.00269 42 4ZZ 0.00781 -0.02341 -0.01606 -0.00262 -0.00180 43 4XY -0.01664 -0.00218 0.00772 0.02477 -0.02108 44 4XZ 0.01041 -0.00750 0.01315 0.00923 -0.03217 45 4YZ -0.00638 0.02114 0.01206 0.02139 -0.00023 46 4 C 1S 0.09115 -0.00079 -0.03868 -0.00496 -0.00096 47 2S -0.02672 -0.05276 0.01798 0.01113 -0.36629 48 2PX -0.05344 -0.02935 0.17548 0.11555 -0.05864 49 2PY 0.15126 0.12561 0.20701 0.20780 -0.01903 50 2PZ -0.09986 0.14962 0.10983 0.07641 -0.11373 51 3S -3.50867 0.16422 1.55730 0.01447 0.42630 52 3PX -1.00868 -0.01819 1.88714 -0.11499 0.03152 53 3PY 2.27708 -0.09344 1.63281 -0.32954 0.07918 54 3PZ -1.20209 -0.16087 1.48728 -0.08435 0.11242 55 4XX -0.00299 0.00897 -0.01491 0.00427 -0.00547 56 4YY 0.00767 -0.01807 0.01817 -0.02602 -0.04395 57 4ZZ -0.00686 0.00505 0.00321 0.01118 -0.02031 58 4XY -0.00923 0.00128 0.00361 0.01864 -0.01029 59 4XZ -0.00449 0.00176 -0.00417 0.00965 -0.04081 60 4YZ -0.00773 0.00413 0.00542 0.01764 -0.00193 61 5 H 1S -0.04396 -0.01517 0.05211 -0.02507 -0.10543 62 2S 1.03104 -0.06570 -0.49027 0.05956 -0.07121 63 6 H 1S 0.04400 -0.01556 -0.05223 -0.02522 -0.10545 64 2S -1.03092 -0.06198 0.49054 0.06006 -0.07160 65 7 C 1S -0.01340 -0.00236 -0.00501 -0.00713 -0.02685 66 2S 0.02052 -0.20678 0.03766 0.01204 -0.05751 67 2PX 0.02309 -0.05703 0.09694 -0.11214 0.22509 68 2PY 0.00404 -0.28138 -0.03423 0.06046 -0.23461 69 2PZ 0.03300 0.22676 0.06405 0.11115 0.24155 70 3S 0.30414 0.02890 -0.03830 -0.03805 0.06827 71 3PX 0.02430 0.06749 0.07686 0.16600 -0.23413 72 3PY 0.12452 0.36674 -0.07677 -0.01578 0.27398 73 3PZ 0.12707 -0.35544 0.11341 -0.07476 -0.23500 74 4XX 0.00351 0.00578 0.00501 -0.01136 0.00872 75 4YY -0.00142 -0.06838 0.00452 0.01685 -0.03006 76 4ZZ 0.00193 0.02540 -0.00974 -0.01762 -0.02327 77 4XY 0.00337 -0.00756 -0.00199 -0.00697 0.02876 78 4XZ 0.00136 -0.02627 -0.00280 -0.00305 -0.02991 79 4YZ 0.00108 -0.00303 0.00151 -0.01456 -0.00577 80 8 H 1S -0.00623 -0.13196 -0.00894 -0.07145 -0.17260 81 2S 0.00134 0.02726 0.03681 0.12344 0.02227 82 9 C 1S 0.01341 -0.00233 0.00501 -0.00709 -0.02682 83 2S -0.02085 -0.20670 -0.03630 0.01200 -0.05747 84 2PX -0.02342 -0.05751 -0.09653 -0.11210 0.22538 85 2PY 0.00443 0.28111 -0.03562 -0.06050 0.23429 86 2PZ -0.03291 0.22667 -0.06555 0.11097 0.24195 87 3S -0.30415 0.02920 0.03797 -0.03879 0.06887 88 3PX -0.02359 0.06662 -0.07773 0.16545 -0.23467 89 3PY 0.12440 -0.36737 -0.07453 0.01598 -0.27445 90 3PZ -0.12706 -0.35706 -0.11164 -0.07533 -0.23527 91 4XX -0.00348 0.00575 -0.00510 -0.01137 0.00872 92 4YY 0.00132 -0.06832 -0.00411 0.01681 -0.02999 93 4ZZ -0.00189 0.02548 0.00964 -0.01760 -0.02325 94 4XY 0.00343 0.00756 -0.00204 0.00699 -0.02873 95 4XZ -0.00141 -0.02619 0.00295 -0.00303 -0.02995 96 4YZ 0.00108 0.00282 0.00146 0.01463 0.00576 97 10 H 1S 0.00621 -0.13164 0.00978 -0.07140 -0.17245 98 2S -0.00111 0.02650 -0.03721 0.12309 0.02252 99 11 H 1S -0.08409 0.04984 -0.01997 -0.03646 -0.02839 100 2S 0.73833 -0.01176 -0.27998 -0.05375 -0.05107 101 12 H 1S 0.08415 0.04986 0.01976 -0.03637 -0.02840 102 2S -0.73889 -0.00957 0.28038 -0.05356 -0.05109 103 13 C 1S 0.05738 -0.00519 -0.00874 0.00274 -0.00149 104 2S 0.02420 -0.03488 -0.00974 0.08024 -0.02665 105 2PX -0.01461 -0.08884 -0.00137 0.15035 0.16924 106 2PY -0.03658 -0.06333 -0.18800 -0.29904 0.06810 107 2PZ 0.08627 0.15119 0.14393 -0.02472 0.04044 108 3S -1.88094 -0.04804 0.10697 -0.18142 0.13678 109 3PX 0.53740 0.12160 -0.12014 -0.24209 -0.18459 110 3PY 0.37739 0.06155 -1.25100 0.33936 -0.06150 111 3PZ 1.67362 -0.13234 0.40382 0.01140 -0.07562 112 4XX -0.02039 -0.00320 -0.00262 -0.01104 0.01153 113 4YY -0.00278 0.00777 -0.00731 0.06281 -0.01371 114 4ZZ 0.02821 -0.02410 0.00785 -0.02953 0.00393 115 4XY -0.00156 -0.00983 0.00295 0.02354 0.01988 116 4XZ 0.01016 -0.02209 -0.01984 0.00992 0.03736 117 4YZ 0.00149 0.01704 -0.00749 0.00674 -0.00692 118 14 H 1S -0.05899 -0.05467 -0.06389 0.02510 0.12823 119 2S -0.18389 -0.05709 0.16541 0.12589 -0.01367 120 15 H 1S -0.05757 0.08983 0.06851 -0.10392 -0.13848 121 2S -0.27191 -0.02158 -0.03865 0.07302 0.04340 122 16 C 1S -0.05740 -0.00508 0.00876 0.00275 -0.00149 123 2S -0.02417 -0.03491 0.00982 0.08027 -0.02671 124 2PX 0.01430 -0.08876 0.00184 0.15045 0.16913 125 2PY -0.03623 0.06194 -0.18860 0.29906 -0.06821 126 2PZ -0.08625 0.15055 -0.14500 -0.02417 0.04026 127 3S 1.88121 -0.04984 -0.10541 -0.18223 0.13656 128 3PX -0.53792 0.12295 0.11804 -0.24207 -0.18454 129 3PY 0.38031 -0.06929 -1.24999 -0.33991 0.06151 130 3PZ -1.67328 -0.13383 -0.40553 0.01103 -0.07560 131 4XX 0.02035 -0.00323 0.00271 -0.01104 0.01153 132 4YY 0.00283 0.00786 0.00717 0.06284 -0.01372 133 4ZZ -0.02821 -0.02415 -0.00771 -0.02957 0.00391 134 4XY -0.00158 0.00989 0.00282 -0.02349 -0.01996 135 4XZ -0.01025 -0.02196 0.01996 0.00985 0.03728 136 4YZ 0.00153 -0.01700 -0.00737 -0.00658 0.00686 137 17 H 1S 0.05903 -0.05438 0.06442 0.02513 0.12814 138 2S 0.18417 -0.05835 -0.16542 0.12583 -0.01353 139 18 H 1S 0.05759 0.08937 -0.06896 -0.10389 -0.13831 140 2S 0.27190 -0.02140 0.03862 0.07282 0.04346 141 19 O 1S -0.00762 0.01173 -0.00337 -0.00122 0.00998 142 2S 0.03160 0.01762 -0.03807 -0.12030 -0.12691 143 2PX -0.06633 0.06814 0.02275 -0.03447 0.00837 144 2PY 0.03357 -0.09746 -0.04891 0.01872 0.14478 145 2PZ 0.00621 0.05511 -0.06545 -0.00277 0.10407 146 3S 0.11693 -0.38698 0.13696 0.46298 0.35544 147 3PX -0.04185 -0.08699 -0.06135 -0.03933 -0.04537 148 3PY -0.03404 0.30258 0.00037 -0.16875 -0.05698 149 3PZ -0.01236 0.03399 -0.03947 0.06179 0.00958 150 4XX 0.00246 0.04545 -0.01096 -0.03860 -0.01342 151 4YY 0.01098 -0.05473 -0.01416 0.00267 -0.01469 152 4ZZ 0.00323 0.03126 -0.02082 -0.05612 -0.02411 153 4XY -0.00809 0.01857 -0.00991 -0.02474 0.00496 154 4XZ 0.01056 -0.02247 -0.01675 0.01005 0.04413 155 4YZ -0.01001 0.01936 0.00167 -0.00930 0.00588 156 20 O 1S 0.00763 0.01177 0.00330 -0.00122 0.00999 157 2S -0.03157 0.01779 0.03788 -0.12028 -0.12706 158 2PX 0.06624 0.06806 -0.02304 -0.03457 0.00832 159 2PY 0.03360 0.09698 -0.04965 -0.01883 -0.14502 160 2PZ -0.00614 0.05571 0.06496 -0.00276 0.10376 161 3S -0.11730 -0.38786 -0.13430 0.46286 0.35578 162 3PX 0.04174 -0.08666 0.06184 -0.03889 -0.04511 163 3PY -0.03434 -0.30254 0.00216 0.16866 0.05713 164 3PZ 0.01244 0.03381 0.03916 0.06231 0.00990 165 4XX -0.00245 0.04549 0.01068 -0.03855 -0.01346 166 4YY -0.01096 -0.05455 0.01446 0.00264 -0.01468 167 4ZZ -0.00323 0.03130 0.02061 -0.05609 -0.02416 168 4XY -0.00807 -0.01866 -0.00983 0.02480 -0.00500 169 4XZ -0.01063 -0.02241 0.01688 0.01013 0.04411 170 4YZ -0.01002 -0.01950 0.00176 0.00946 -0.00586 171 21 C 1S 0.00000 0.00836 -0.00003 -0.00516 -0.01671 172 2S -0.00004 -0.31448 0.00092 0.20108 0.12239 173 2PX 0.00005 0.32372 -0.00092 -0.41472 -0.26151 174 2PY 0.15727 -0.00050 0.00344 -0.00003 -0.00010 175 2PZ 0.00021 0.30905 -0.00102 -0.15781 -0.05562 176 3S 0.00015 0.77712 -0.00233 -0.52002 -0.17724 177 3PX 0.00002 -0.62990 0.00175 0.90785 0.39537 178 3PY -0.15348 0.00112 0.01342 -0.00005 0.00046 179 3PZ -0.00033 -0.70294 0.00229 0.30947 -0.06835 180 4XX -0.00001 -0.02616 0.00007 -0.02069 -0.02147 181 4YY -0.00002 0.03224 -0.00008 -0.01263 -0.00300 182 4ZZ 0.00003 0.00637 -0.00005 0.02168 0.00324 183 4XY 0.00661 0.00001 -0.00275 -0.00004 0.00000 184 4XZ 0.00002 -0.00938 0.00002 0.02936 -0.00215 185 4YZ 0.00886 -0.00001 -0.01141 -0.00006 -0.00001 186 22 H 1S -0.00005 0.00224 0.00000 -0.18019 -0.09667 187 2S -0.00008 -0.02052 0.00015 -0.10348 -0.07293 188 23 H 1S 0.00006 0.10242 -0.00033 -0.00974 -0.00123 189 2S 0.00004 0.04541 -0.00014 0.05689 0.15621 71 72 73 74 75 V V V V V Eigenvalues -- 0.52268 0.54235 0.54442 0.55283 0.56183 1 1 C 1S -0.00372 -0.00699 0.00583 0.00726 -0.03953 2 2S -0.15091 -0.01203 0.15587 -0.06767 -0.06053 3 2PX 0.09093 -0.03660 -0.18100 0.08523 0.07391 4 2PY -0.19890 -0.02564 0.07175 -0.06654 0.25252 5 2PZ 0.03689 0.02627 0.11015 -0.29699 -0.10541 6 3S 0.38371 0.33199 -0.22538 0.09560 0.78797 7 3PX 0.01044 0.15276 0.12414 0.06801 0.42566 8 3PY 0.23781 0.24278 -0.15576 0.13937 -0.31945 9 3PZ -0.03955 0.10686 -0.12524 0.29888 0.51275 10 4XX 0.02422 -0.00656 -0.00113 -0.00935 0.02258 11 4YY -0.04820 0.01006 0.03574 -0.02198 -0.06166 12 4ZZ 0.00357 -0.00297 0.00886 0.03362 -0.00156 13 4XY 0.01056 -0.00398 0.01022 0.03073 0.00309 14 4XZ -0.00442 0.00203 0.02134 0.04187 -0.03490 15 4YZ -0.00400 -0.00482 0.02111 0.01768 0.00885 16 2 C 1S 0.01107 0.00803 0.00086 -0.00429 0.01557 17 2S 0.05285 -0.05975 -0.04793 -0.03033 -0.04698 18 2PX 0.13071 -0.08898 -0.09574 -0.02840 0.36741 19 2PY 0.08086 -0.08460 -0.13742 -0.04750 0.07474 20 2PZ -0.14767 -0.06406 0.00663 -0.04381 0.02982 21 3S -0.44046 -0.05543 0.22921 -0.14345 -1.05644 22 3PX -0.17273 0.16710 0.05621 0.11714 -0.25431 23 3PY -0.41260 -0.01864 0.31909 -0.15624 -0.73678 24 3PZ 0.45918 -0.06936 -0.00084 0.00433 0.30984 25 4XX 0.01519 -0.00041 -0.01095 -0.01732 -0.00229 26 4YY 0.01849 -0.00185 0.03460 0.04324 -0.00851 27 4ZZ -0.01922 -0.00188 -0.02412 -0.04413 -0.00490 28 4XY -0.00770 0.00447 0.01513 -0.00947 0.00508 29 4XZ -0.00530 -0.00128 0.00486 -0.02850 -0.03315 30 4YZ -0.03810 0.01021 0.01448 -0.00435 -0.02589 31 3 C 1S 0.01104 -0.00802 0.00095 -0.00437 -0.01571 32 2S 0.05317 0.05983 -0.04859 -0.03003 0.04672 33 2PX 0.13090 0.08839 -0.09591 -0.03064 -0.36669 34 2PY -0.08087 -0.08429 0.13792 0.04805 0.07438 35 2PZ -0.14788 0.06414 0.00610 -0.04363 -0.02973 36 3S -0.44033 0.05567 0.22785 -0.13695 1.05759 37 3PX -0.17424 -0.16717 0.05653 0.11877 0.25159 38 3PY 0.41172 -0.01960 -0.31759 0.15178 -0.73696 39 3PZ 0.45949 0.06966 -0.00196 0.00190 -0.31155 40 4XX 0.01520 0.00038 -0.01097 -0.01731 0.00249 41 4YY 0.01842 0.00197 0.03463 0.04329 0.00819 42 4ZZ -0.01913 0.00180 -0.02423 -0.04408 0.00490 43 4XY 0.00770 0.00443 -0.01516 0.00961 0.00475 44 4XZ -0.00523 0.00135 0.00475 -0.02826 0.03300 45 4YZ 0.03820 0.01011 -0.01438 0.00440 -0.02578 46 4 C 1S -0.00369 0.00702 0.00576 0.00747 0.03956 47 2S -0.15094 0.01285 0.15571 -0.06723 0.06047 48 2PX 0.09115 0.03564 -0.18114 0.08481 -0.07478 49 2PY 0.19849 -0.02598 -0.07176 0.06833 0.25105 50 2PZ 0.03706 -0.02562 0.10999 -0.29624 0.10706 51 3S 0.38225 -0.33288 -0.22180 0.09091 -0.78817 52 3PX 0.00908 -0.15173 0.12549 0.06527 -0.42591 53 3PY -0.23799 0.24383 0.15348 -0.14231 -0.31610 54 3PZ -0.04098 -0.10717 -0.12362 0.29561 -0.51476 55 4XX 0.02424 0.00654 -0.00116 -0.00955 -0.02246 56 4YY -0.04824 -0.00986 0.03585 -0.02152 0.06182 57 4ZZ 0.00358 0.00301 0.00876 0.03359 0.00131 58 4XY -0.01066 -0.00402 -0.01018 -0.03081 0.00334 59 4XZ -0.00445 -0.00194 0.02131 0.04199 0.03471 60 4YZ 0.00391 -0.00493 -0.02105 -0.01777 0.00911 61 5 H 1S -0.03623 0.00621 0.12869 0.23610 -0.16747 62 2S -0.04927 0.12680 -0.07823 -0.06100 0.13172 63 6 H 1S -0.03628 -0.00570 0.12867 0.23702 0.16604 64 2S -0.04974 -0.12710 -0.07710 -0.06160 -0.13150 65 7 C 1S -0.00227 -0.04532 -0.01497 0.01009 -0.01369 66 2S 0.00044 0.08341 -0.11207 -0.16038 -0.00913 67 2PX 0.34214 -0.10817 -0.09974 -0.23004 0.42540 68 2PY -0.00761 0.20147 -0.22857 0.06848 -0.08628 69 2PZ -0.17970 0.03260 0.00580 -0.05523 0.02675 70 3S -0.03688 0.71900 -0.16793 0.19953 0.36056 71 3PX -0.50847 0.58388 0.33201 0.34256 -0.92252 72 3PY 0.06436 0.45073 0.52457 -0.05427 0.13249 73 3PZ 0.20725 0.16199 0.07907 0.13634 0.12815 74 4XX -0.02193 0.01112 -0.00980 -0.00248 -0.01401 75 4YY -0.00038 -0.02737 -0.03331 -0.01389 0.00954 76 4ZZ 0.01075 0.01095 0.01438 0.01070 -0.02351 77 4XY 0.02457 -0.01225 -0.03403 -0.03323 -0.00593 78 4XZ -0.00255 -0.01407 -0.02242 -0.00155 -0.02439 79 4YZ 0.02620 -0.01559 0.00057 0.00189 0.00141 80 8 H 1S 0.12252 -0.12214 -0.05964 0.05639 -0.00721 81 2S 0.02872 0.32107 0.32737 0.08037 -0.00065 82 9 C 1S -0.00226 0.04526 -0.01519 0.01018 0.01362 83 2S -0.00001 -0.08392 -0.11155 -0.15986 0.00892 84 2PX 0.34209 0.10813 -0.10002 -0.23227 -0.42447 85 2PY 0.00764 0.20230 0.22778 -0.06839 -0.08560 86 2PZ -0.17969 -0.03273 0.00618 -0.05532 -0.02712 87 3S -0.03541 -0.71956 -0.16431 0.19615 -0.36027 88 3PX -0.50922 -0.58278 0.33408 0.34724 0.92196 89 3PY -0.06420 0.44928 -0.52696 0.05470 0.13206 90 3PZ 0.20787 -0.15999 0.07951 0.13520 -0.12810 91 4XX -0.02194 -0.01118 -0.00974 -0.00239 0.01407 92 4YY -0.00031 0.02730 -0.03344 -0.01390 -0.00962 93 4ZZ 0.01068 -0.01092 0.01443 0.01082 0.02343 94 4XY -0.02454 -0.01213 0.03413 0.03319 -0.00610 95 4XZ -0.00266 0.01395 -0.02239 -0.00135 0.02432 96 4YZ -0.02621 -0.01552 -0.00063 -0.00195 0.00143 97 10 H 1S 0.12266 0.12195 -0.06002 0.05656 0.00654 98 2S 0.02873 -0.31931 0.32848 0.07997 0.00027 99 11 H 1S 0.03042 -0.03179 0.14837 0.18554 0.09900 100 2S -0.13308 0.05503 0.02543 -0.24858 0.22755 101 12 H 1S 0.03043 0.03243 0.14826 0.18487 -0.10112 102 2S -0.13308 -0.05510 0.02621 -0.24984 -0.22605 103 13 C 1S 0.00218 0.00612 0.00134 0.00055 -0.00220 104 2S -0.12873 -0.02546 -0.02696 -0.13367 0.09971 105 2PX -0.02255 0.08653 -0.16656 0.22796 -0.03924 106 2PY -0.05036 0.06503 0.09348 0.15877 0.05032 107 2PZ 0.29402 0.09667 -0.01530 0.27883 -0.17812 108 3S 0.15345 0.11737 -0.15319 0.09340 -0.51679 109 3PX 0.05111 0.12280 0.18440 -0.29335 0.26891 110 3PY -0.01597 -0.08980 -0.11659 -0.22450 0.29164 111 3PZ -0.35112 0.06243 0.03628 -0.34185 0.41442 112 4XX 0.00311 -0.01227 -0.00156 0.04279 -0.00391 113 4YY -0.01095 0.00862 -0.02285 -0.05145 0.00335 114 4ZZ -0.01404 0.01242 0.00781 -0.01874 -0.00220 115 4XY -0.01377 -0.00188 -0.00784 0.02434 -0.00108 116 4XZ -0.03096 0.00288 -0.02115 0.01454 -0.00817 117 4YZ -0.00137 -0.00265 0.03165 0.01264 0.00481 118 14 H 1S -0.03418 -0.03281 -0.00641 0.21344 -0.07935 119 2S -0.03306 -0.20106 0.05012 -0.06985 -0.20085 120 15 H 1S 0.08768 0.00050 0.14802 0.00310 0.06014 121 2S -0.06864 0.01366 -0.03735 0.01895 0.04735 122 16 C 1S 0.00215 -0.00611 0.00141 0.00055 0.00226 123 2S -0.12848 0.02517 -0.02709 -0.13429 -0.09948 124 2PX -0.02215 -0.08755 -0.16635 0.22830 0.03786 125 2PY 0.04993 0.06462 -0.09380 -0.15896 0.05220 126 2PZ 0.29374 -0.09640 -0.01501 0.27969 0.17800 127 3S 0.15322 -0.11806 -0.15362 0.09630 0.51793 128 3PX 0.05067 -0.12172 0.18576 -0.29494 -0.26677 129 3PY 0.01711 -0.08858 0.11684 0.22713 0.28926 130 3PZ -0.35061 -0.06258 0.03809 -0.34383 -0.41338 131 4XX 0.00312 0.01226 -0.00168 0.04279 0.00359 132 4YY -0.01096 -0.00878 -0.02271 -0.05142 -0.00294 133 4ZZ -0.01401 -0.01236 0.00783 -0.01878 0.00232 134 4XY 0.01381 -0.00183 0.00787 -0.02445 -0.00085 135 4XZ -0.03095 -0.00305 -0.02111 0.01444 0.00802 136 4YZ 0.00141 -0.00274 -0.03168 -0.01269 0.00490 137 17 H 1S -0.03426 0.03269 -0.00670 0.21377 0.07782 138 2S -0.03319 0.20126 0.04895 -0.06867 0.20131 139 18 H 1S 0.08772 0.00037 0.14798 0.00294 -0.06007 140 2S -0.06836 -0.01382 -0.03733 0.01853 -0.04760 141 19 O 1S -0.00396 -0.00597 0.00238 -0.00157 -0.00234 142 2S -0.07638 0.11367 -0.14434 0.08101 0.04449 143 2PX 0.10726 0.01027 -0.01015 -0.08009 -0.07897 144 2PY 0.08933 -0.20183 0.12492 -0.05943 -0.12294 145 2PZ -0.09548 0.03781 -0.09494 0.00173 -0.03284 146 3S 0.34601 -0.38245 0.52399 -0.31008 -0.39206 147 3PX 0.01702 -0.23553 0.02605 0.05641 -0.07555 148 3PY -0.11031 0.05869 -0.14258 0.06693 0.07900 149 3PZ -0.13752 -0.25042 0.00915 0.05774 0.03447 150 4XX -0.02386 0.02184 -0.04106 0.00815 -0.00416 151 4YY -0.00681 0.00443 -0.00171 0.02094 0.00602 152 4ZZ -0.02253 0.02587 -0.04459 0.01559 -0.00873 153 4XY 0.01356 0.05681 -0.01561 -0.00874 0.00476 154 4XZ 0.01839 -0.01726 0.01107 -0.03161 -0.04758 155 4YZ 0.00293 0.04991 -0.02386 -0.00732 -0.00639 156 20 O 1S -0.00395 0.00597 0.00235 -0.00156 0.00237 157 2S -0.07641 -0.11428 -0.14388 0.08070 -0.04514 158 2PX 0.10728 -0.01031 -0.01016 -0.07970 0.07915 159 2PY -0.08904 -0.20221 -0.12379 0.05884 -0.12316 160 2PZ -0.09548 -0.03879 -0.09498 0.00189 0.03236 161 3S 0.34564 0.38475 0.52248 -0.30811 0.39346 162 3PX 0.01684 0.23577 0.02491 0.05691 0.07576 163 3PY 0.11042 0.05877 0.14230 -0.06670 0.07934 164 3PZ -0.13745 0.25044 0.00827 0.05759 -0.03428 165 4XX -0.02389 -0.02197 -0.04096 0.00814 0.00398 166 4YY -0.00682 -0.00468 -0.00182 0.02086 -0.00613 167 4ZZ -0.02253 -0.02592 -0.04442 0.01562 0.00862 168 4XY -0.01365 0.05684 0.01535 0.00886 0.00467 169 4XZ 0.01834 0.01743 0.01103 -0.03138 0.04765 170 4YZ -0.00297 0.05004 0.02372 0.00736 -0.00647 171 21 C 1S -0.00429 -0.00003 -0.02087 0.01000 -0.00003 172 2S -0.00626 0.00031 0.19048 -0.05753 0.00005 173 2PX 0.07755 -0.00072 -0.27720 0.04108 -0.00034 174 2PY 0.00073 -0.85983 0.00247 -0.00075 -0.21168 175 2PZ -0.30450 -0.00180 -0.41906 0.01496 -0.00045 176 3S -0.03772 -0.00047 -0.25252 0.02298 0.00005 177 3PX -0.24310 0.00191 0.77557 0.08573 0.00069 178 3PY -0.00125 1.53151 -0.00495 0.00145 0.44593 179 3PZ 0.60667 0.00451 1.23898 -0.03904 0.00125 180 4XX 0.02952 0.00006 0.02568 -0.00335 0.00002 181 4YY -0.02037 0.00001 -0.03444 -0.00818 0.00003 182 4ZZ -0.03646 -0.00016 -0.03380 0.01796 -0.00010 183 4XY 0.00002 -0.04092 0.00005 -0.00008 -0.02136 184 4XZ -0.01452 0.00001 0.02981 0.02054 -0.00003 185 4YZ 0.00004 -0.03905 0.00009 -0.00008 -0.01821 186 22 H 1S 0.12787 -0.00014 -0.11607 -0.05475 0.00000 187 2S 0.13104 -0.00006 -0.08767 -0.05263 -0.00014 188 23 H 1S -0.11599 -0.00081 -0.32322 0.04183 -0.00038 189 2S -0.17722 -0.00115 -0.43427 0.05883 -0.00038 76 77 78 79 80 V V V V V Eigenvalues -- 0.57467 0.60549 0.61900 0.63678 0.64622 1 1 C 1S 0.02114 -0.01787 -0.01747 -0.01108 0.03920 2 2S -0.03464 0.14927 -0.14783 -0.11169 -0.04553 3 2PX -0.18554 -0.04505 0.42876 -0.27081 0.13876 4 2PY 0.29118 -0.06992 -0.02762 -0.09882 -0.18125 5 2PZ -0.12610 0.25498 -0.19781 0.24769 -0.08374 6 3S -0.08081 -0.23139 0.43131 0.60552 -0.16946 7 3PX 0.16984 0.11865 -0.41940 0.56300 -0.44518 8 3PY -0.32711 -0.28749 -0.08178 0.17777 0.07294 9 3PZ -0.00119 -0.07568 0.19050 -0.01077 -0.16175 10 4XX -0.00116 -0.00496 -0.00284 -0.03402 0.02027 11 4YY 0.03091 0.00901 -0.01512 -0.02840 0.04164 12 4ZZ -0.00808 0.00468 -0.03594 0.04566 -0.02875 13 4XY -0.01557 0.00211 0.00172 -0.04490 -0.01273 14 4XZ 0.01321 -0.01785 -0.04554 -0.00036 0.02523 15 4YZ -0.02102 0.00083 -0.04350 -0.01259 -0.00427 16 2 C 1S -0.04641 0.02615 0.01413 0.01260 0.00099 17 2S 0.03252 0.00674 -0.11807 0.11255 -0.02850 18 2PX 0.12929 -0.04955 -0.03099 -0.15894 -0.00054 19 2PY 0.12525 -0.10305 0.01943 0.20459 0.01494 20 2PZ -0.07603 0.18441 0.06774 0.17151 -0.47632 21 3S -0.14981 0.31920 0.20938 -0.69097 0.47182 22 3PX -0.44475 0.44948 0.23893 0.33722 -0.07755 23 3PY 0.00390 0.30728 -0.18125 -1.03640 0.25361 24 3PZ 0.00128 0.14149 0.02328 -0.00415 0.67645 25 4XX 0.02058 -0.02122 0.01120 0.04987 -0.01348 26 4YY -0.03103 0.03333 -0.04550 -0.02828 0.01769 27 4ZZ -0.03579 0.02668 0.03479 -0.00276 -0.00486 28 4XY 0.04088 -0.02576 0.01106 -0.02049 0.02187 29 4XZ -0.05639 0.04828 0.02316 -0.01896 0.01278 30 4YZ -0.01865 0.03567 -0.00860 0.02276 -0.00157 31 3 C 1S -0.04625 -0.02629 0.01403 0.01250 -0.00105 32 2S 0.03243 -0.00621 -0.11812 0.11294 0.02800 33 2PX 0.13078 0.05042 -0.03068 -0.15873 0.00122 34 2PY -0.12513 -0.10232 -0.01991 -0.20529 0.01446 35 2PZ -0.07631 -0.18534 0.06623 0.17158 0.47584 36 3S -0.15537 -0.31922 0.20914 -0.69308 -0.46919 37 3PX -0.44478 -0.45182 0.23678 0.33586 0.07677 38 3PY -0.00044 0.30463 0.18140 1.03752 0.25183 39 3PZ 0.00383 -0.14150 0.02342 -0.00470 -0.67586 40 4XX 0.02048 0.02105 0.01124 0.04998 0.01342 41 4YY -0.03095 -0.03315 -0.04558 -0.02835 -0.01772 42 4ZZ -0.03572 -0.02672 0.03469 -0.00285 0.00488 43 4XY -0.04082 -0.02576 -0.01129 0.02038 0.02170 44 4XZ -0.05645 -0.04837 0.02299 -0.01914 -0.01272 45 4YZ 0.01880 0.03578 0.00855 -0.02275 -0.00152 46 4 C 1S 0.02091 0.01797 -0.01735 -0.01109 -0.03917 47 2S -0.03454 -0.14858 -0.14841 -0.11229 0.04565 48 2PX -0.18519 0.04424 0.42909 -0.27123 -0.13786 49 2PY -0.29159 -0.07023 0.02734 0.09808 -0.18181 50 2PZ -0.12679 -0.25554 -0.19891 0.24724 0.08256 51 3S -0.07663 0.22821 0.43113 0.60676 0.16835 52 3PX 0.17285 -0.11887 -0.42065 0.56377 0.44325 53 3PY 0.32862 -0.28695 0.08076 -0.17994 0.07338 54 3PZ 0.00232 0.07483 0.19045 -0.01092 0.16175 55 4XX -0.00106 0.00501 -0.00279 -0.03396 -0.02022 56 4YY 0.03061 -0.00888 -0.01522 -0.02864 -0.04149 57 4ZZ -0.00804 -0.00466 -0.03587 0.04572 0.02855 58 4XY 0.01558 0.00194 -0.00163 0.04488 -0.01282 59 4XZ 0.01309 0.01802 -0.04539 -0.00023 -0.02529 60 4YZ 0.02103 0.00064 0.04359 0.01244 -0.00431 61 5 H 1S -0.00300 -0.05300 -0.27761 -0.11952 0.11441 62 2S 0.00358 0.07005 0.03235 0.19737 -0.16083 63 6 H 1S -0.00371 0.05436 -0.27726 -0.11957 -0.11456 64 2S 0.00476 -0.07067 0.03175 0.19752 0.16014 65 7 C 1S -0.00242 0.01400 -0.01290 -0.00384 0.00893 66 2S -0.28987 0.27529 -0.23691 -0.07736 -0.12499 67 2PX -0.11226 0.24771 -0.17998 0.02075 0.06847 68 2PY 0.04361 -0.27960 -0.04553 0.14300 -0.18592 69 2PZ -0.11440 0.21642 -0.04787 -0.09221 0.10001 70 3S 0.55191 -0.71503 0.26700 0.48455 0.74156 71 3PX 0.21303 -0.65943 0.21817 0.03675 -0.31383 72 3PY -0.12618 0.40175 0.13045 -0.45157 0.84687 73 3PZ 0.20968 -0.55804 0.02802 0.04552 0.10751 74 4XX 0.01665 -0.02728 -0.02980 0.02360 -0.04153 75 4YY -0.03315 0.05325 -0.03411 0.01512 0.03347 76 4ZZ -0.00420 -0.00777 0.00767 -0.03257 -0.00366 77 4XY -0.00819 0.00267 -0.02015 -0.00424 -0.00331 78 4XZ -0.01684 0.00069 -0.01731 0.00245 0.00239 79 4YZ -0.03503 0.00659 -0.03072 -0.05262 0.00885 80 8 H 1S -0.08896 0.09565 -0.13799 -0.22906 0.17961 81 2S 0.03304 -0.04660 0.10682 -0.18017 0.27258 82 9 C 1S -0.00239 -0.01395 -0.01293 -0.00399 -0.00896 83 2S -0.28976 -0.27470 -0.23802 -0.07786 0.12440 84 2PX -0.11050 -0.24804 -0.18068 0.01961 -0.06909 85 2PY -0.04192 -0.27884 0.04550 -0.14446 -0.18507 86 2PZ -0.11388 -0.21645 -0.04843 -0.09308 -0.10013 87 3S 0.55315 0.71394 0.27168 0.48686 -0.74219 88 3PX 0.20921 0.65972 0.22046 0.04053 0.31520 89 3PY 0.12364 0.39962 -0.13208 0.45345 0.84520 90 3PZ 0.20986 0.55889 0.03031 0.04790 -0.10590 91 4XX 0.01657 0.02742 -0.02977 0.02381 0.04142 92 4YY -0.03302 -0.05324 -0.03427 0.01465 -0.03365 93 4ZZ -0.00420 0.00785 0.00775 -0.03236 0.00377 94 4XY 0.00821 0.00254 0.02020 0.00423 -0.00331 95 4XZ -0.01696 -0.00071 -0.01724 0.00246 -0.00242 96 4YZ 0.03494 0.00625 0.03063 0.05278 0.00869 97 10 H 1S -0.08861 -0.09450 -0.13793 -0.23005 -0.17950 98 2S 0.03335 0.04665 0.10776 -0.17978 -0.27159 99 11 H 1S -0.26022 -0.16257 -0.12961 -0.08012 -0.00925 100 2S 0.09654 -0.03045 0.00562 -0.40123 -0.06564 101 12 H 1S -0.26026 0.16303 -0.12910 -0.07958 0.00906 102 2S 0.09772 0.03143 0.00543 -0.40118 0.06697 103 13 C 1S 0.01556 -0.00147 -0.00883 -0.00142 0.03159 104 2S -0.10463 -0.10799 -0.00448 -0.02752 -0.29247 105 2PX -0.04348 0.08083 -0.12317 0.16177 0.07517 106 2PY -0.31637 -0.01176 0.18161 0.23243 0.42707 107 2PZ 0.29877 0.36434 -0.02856 0.13826 0.04041 108 3S 0.32174 0.41398 -0.11791 -0.07176 1.22646 109 3PX 0.14501 -0.16661 0.14328 -0.36690 -0.20995 110 3PY 0.46777 0.09526 -0.31388 -0.59826 -0.97353 111 3PZ -0.31335 -0.99072 0.10200 -0.48438 -0.28496 112 4XX -0.01735 0.02027 0.00501 0.04327 -0.03429 113 4YY 0.03127 -0.00683 -0.02412 -0.05742 0.04444 114 4ZZ -0.00014 -0.01724 0.00434 0.00657 0.00146 115 4XY -0.01911 -0.00250 -0.01481 -0.00277 -0.00480 116 4XZ -0.00451 -0.01007 -0.02314 -0.00625 0.02422 117 4YZ -0.00805 0.00250 -0.02783 -0.05124 -0.02126 118 14 H 1S -0.05599 0.05981 -0.12187 0.10639 0.06714 119 2S -0.02745 -0.00411 0.00000 0.20533 0.19046 120 15 H 1S 0.00569 0.01129 -0.00397 0.05500 0.05707 121 2S 0.00853 0.07789 -0.00863 0.14584 0.21595 122 16 C 1S 0.01560 0.00152 -0.00879 -0.00152 -0.03158 123 2S -0.10467 0.10801 -0.00449 -0.02640 0.29239 124 2PX -0.04309 -0.08069 -0.12333 0.16161 -0.07581 125 2PY 0.31529 -0.00931 -0.18205 -0.23166 0.42766 126 2PZ 0.29903 -0.36409 -0.03015 0.13676 -0.03969 127 3S 0.32079 -0.41282 -0.11763 -0.07600 -1.22636 128 3PX 0.14552 0.16724 0.14401 -0.36654 0.21134 129 3PY -0.46877 0.09001 0.31576 0.59767 -0.97548 130 3PZ -0.31319 0.99089 0.10603 -0.47961 0.28428 131 4XX -0.01739 -0.02038 0.00487 0.04332 0.03413 132 4YY 0.03126 0.00712 -0.02413 -0.05766 -0.04427 133 4ZZ -0.00009 0.01715 0.00450 0.00674 -0.00149 134 4XY 0.01917 -0.00256 0.01482 0.00268 -0.00477 135 4XZ -0.00447 0.01026 -0.02301 -0.00629 -0.02432 136 4YZ 0.00809 0.00230 0.02783 0.05108 -0.02142 137 17 H 1S -0.05636 -0.05953 -0.12207 0.10600 -0.06773 138 2S -0.02855 0.00367 0.00000 0.20497 -0.19122 139 18 H 1S 0.00591 -0.01157 -0.00394 0.05493 -0.05706 140 2S 0.00870 -0.07798 -0.00846 0.14496 -0.21617 141 19 O 1S 0.00409 0.00690 0.00146 0.00697 0.00342 142 2S -0.01004 -0.01774 -0.07145 -0.07670 -0.04182 143 2PX -0.05559 -0.08051 0.01991 0.02207 -0.02447 144 2PY -0.08072 -0.12671 -0.08274 -0.14761 -0.03757 145 2PZ -0.03656 -0.04680 -0.08786 -0.02405 0.04090 146 3S -0.18892 -0.50441 0.05964 -0.08241 -0.04196 147 3PX 0.09447 0.18606 0.00269 0.06919 0.04854 148 3PY 0.05393 0.09665 0.05614 0.04561 -0.03663 149 3PZ 0.09098 0.12734 0.01982 0.05579 0.04675 150 4XX -0.02200 -0.04656 -0.02075 -0.03151 -0.03343 151 4YY 0.00077 0.00596 -0.02444 -0.02898 -0.00035 152 4ZZ 0.00312 -0.00768 -0.02404 -0.01841 -0.00355 153 4XY -0.01175 -0.01916 -0.01044 -0.01828 -0.00138 154 4XZ -0.03303 -0.06067 -0.02448 -0.00968 -0.01232 155 4YZ -0.00503 -0.01497 -0.01277 -0.00409 -0.00315 156 20 O 1S 0.00410 -0.00691 0.00144 0.00692 -0.00342 157 2S -0.00986 0.01824 -0.07146 -0.07647 0.04177 158 2PX -0.05604 0.08004 0.02021 0.02251 0.02438 159 2PY 0.08146 -0.12733 0.08258 0.14731 -0.03776 160 2PZ -0.03660 0.04700 -0.08753 -0.02383 -0.04104 161 3S -0.19121 0.50354 0.06136 -0.08074 0.04214 162 3PX 0.09440 -0.18591 0.00193 0.06815 -0.04858 163 3PY -0.05454 0.09686 -0.05569 -0.04547 -0.03663 164 3PZ 0.09109 -0.12721 0.01927 0.05503 -0.04681 165 4XX -0.02205 0.04665 -0.02063 -0.03125 0.03342 166 4YY 0.00081 -0.00573 -0.02451 -0.02904 0.00037 167 4ZZ 0.00309 0.00782 -0.02402 -0.01837 0.00354 168 4XY 0.01181 -0.01939 0.01038 0.01823 -0.00147 169 4XZ -0.03329 0.06067 -0.02428 -0.00944 0.01228 170 4YZ 0.00506 -0.01509 0.01272 0.00401 -0.00315 171 21 C 1S 0.00467 0.00001 -0.00418 -0.00218 -0.00001 172 2S -0.06295 0.00007 -0.06891 -0.07582 -0.00006 173 2PX -0.04750 -0.00006 0.01916 0.02636 0.00000 174 2PY 0.00046 -0.01233 0.00020 0.00019 -0.00274 175 2PZ 0.01035 0.00041 -0.12375 -0.03518 -0.00007 176 3S 0.08102 -0.00021 0.22556 0.14310 0.00024 177 3PX 0.32463 -0.00008 0.14542 -0.01466 0.00023 178 3PY -0.00119 -0.02453 -0.00078 -0.00066 -0.07896 179 3PZ 0.07601 -0.00147 0.54228 0.14797 0.00044 180 4XX 0.00808 -0.00003 0.01860 -0.00697 0.00003 181 4YY -0.00965 0.00000 0.00152 0.02447 -0.00004 182 4ZZ 0.00178 0.00006 -0.02913 -0.02349 -0.00001 183 4XY 0.00002 -0.02350 -0.00006 -0.00005 -0.01405 184 4XZ 0.02425 -0.00008 0.03070 0.01743 0.00001 185 4YZ 0.00002 -0.01306 0.00000 0.00004 0.00501 186 22 H 1S -0.07805 0.00014 -0.07360 -0.06622 -0.00004 187 2S -0.16623 -0.00027 -0.02022 0.04152 -0.00016 188 23 H 1S -0.05597 0.00046 -0.21431 -0.11972 -0.00020 189 2S -0.02025 0.00067 -0.26698 -0.05899 -0.00028 81 82 83 84 85 V V V V V Eigenvalues -- 0.67782 0.68827 0.70861 0.72263 0.74506 1 1 C 1S 0.04736 0.03150 0.02879 0.01462 0.02476 2 2S -0.13020 0.06948 0.15334 0.09964 -0.14612 3 2PX -0.40777 0.30392 0.06798 -0.09316 0.28338 4 2PY -0.22616 -0.12058 0.23306 0.10834 -0.08120 5 2PZ 0.25033 -0.10129 -0.20135 0.02134 -0.25059 6 3S 0.60496 -0.39506 0.38231 0.45532 0.30186 7 3PX 0.75284 -0.70128 -0.01639 0.38562 -0.83363 8 3PY 0.36757 -0.23608 -0.36875 -0.26817 0.05466 9 3PZ -0.37841 -0.02809 0.48191 -0.01694 0.47794 10 4XX -0.01682 0.01272 0.02243 0.01204 -0.00160 11 4YY 0.04802 0.01638 0.03862 0.02670 0.01476 12 4ZZ 0.01950 0.00299 0.00613 0.00010 -0.01594 13 4XY 0.00145 0.00879 -0.02999 -0.03892 -0.01236 14 4XZ 0.05010 0.03020 0.06038 0.03085 0.00982 15 4YZ -0.00653 0.00994 -0.03258 -0.01908 -0.00713 16 2 C 1S -0.01485 0.00377 -0.02266 0.00054 0.00014 17 2S 0.23442 0.07677 0.27917 -0.10593 0.09684 18 2PX -0.16718 -0.00363 -0.35149 0.08760 -0.33264 19 2PY 0.17323 0.16988 0.27903 0.09183 -0.05558 20 2PZ -0.05612 -0.02925 0.08539 -0.63542 0.09425 21 3S -0.99575 0.06997 -0.63947 0.41400 -0.02707 22 3PX -0.01024 0.15654 0.92103 0.16707 0.61403 23 3PY -0.64707 -0.28588 -0.59558 -0.21561 0.14491 24 3PZ 0.15824 0.00486 -0.17974 1.56064 -0.17468 25 4XX 0.03995 -0.00720 -0.00258 -0.00472 -0.00578 26 4YY -0.01357 0.02148 -0.01192 -0.04217 -0.01845 27 4ZZ -0.03020 -0.01241 0.00403 0.03003 0.03232 28 4XY -0.00462 -0.00977 -0.00075 0.01691 -0.01523 29 4XZ -0.02745 0.02296 -0.02025 -0.00634 0.00069 30 4YZ 0.00319 -0.03625 0.00771 0.01616 0.01000 31 3 C 1S 0.01487 -0.00377 -0.02266 0.00057 -0.00009 32 2S -0.23472 -0.07673 0.27900 -0.10571 -0.09784 33 2PX 0.16691 0.00457 -0.35171 0.08719 0.33201 34 2PY 0.17319 0.16982 -0.27909 -0.09084 -0.05466 35 2PZ 0.05685 0.02882 0.08473 -0.63563 -0.09481 36 3S 0.99643 -0.06996 -0.63902 0.41425 0.02920 37 3PX 0.01041 -0.15806 0.92126 0.16736 -0.61384 38 3PY -0.64679 -0.28602 0.59588 0.21274 0.14335 39 3PZ -0.16014 -0.00340 -0.17879 1.56147 0.17588 40 4XX -0.03995 0.00716 -0.00254 -0.00473 0.00580 41 4YY 0.01359 -0.02137 -0.01189 -0.04206 0.01846 42 4ZZ 0.03019 0.01236 0.00400 0.03004 -0.03234 43 4XY -0.00462 -0.00976 0.00070 -0.01696 -0.01531 44 4XZ 0.02742 -0.02302 -0.02027 -0.00637 -0.00078 45 4YZ 0.00315 -0.03629 -0.00776 -0.01627 0.01006 46 4 C 1S -0.04737 -0.03151 0.02874 0.01462 -0.02474 47 2S 0.13007 -0.06954 0.15336 0.09965 0.14569 48 2PX 0.40764 -0.30398 0.06692 -0.09263 -0.28356 49 2PY -0.22617 -0.12040 -0.23328 -0.10846 -0.08126 50 2PZ -0.25068 0.10114 -0.20145 0.02066 0.25046 51 3S -0.60465 0.39545 0.38313 0.45508 -0.30202 52 3PX -0.75282 0.70126 -0.01442 0.38465 0.83347 53 3PY 0.36789 -0.23675 0.36747 0.26811 0.05461 54 3PZ 0.37920 0.02735 0.48205 -0.01606 -0.47821 55 4XX 0.01683 -0.01272 0.02255 0.01215 0.00156 56 4YY -0.04801 -0.01644 0.03841 0.02654 -0.01473 57 4ZZ -0.01953 -0.00297 0.00622 0.00014 0.01592 58 4XY 0.00138 0.00882 0.02992 0.03889 -0.01250 59 4XZ -0.05014 -0.03018 0.06046 0.03093 -0.00988 60 4YZ -0.00650 0.00994 0.03258 0.01910 -0.00719 61 5 H 1S 0.17490 0.12539 0.08964 0.06723 0.03644 62 2S -0.06344 -0.34288 0.05921 0.07146 -0.11586 63 6 H 1S -0.17494 -0.12536 0.08940 0.06721 -0.03605 64 2S 0.06331 0.34272 0.05958 0.07117 0.11543 65 7 C 1S 0.00473 0.01031 0.00337 -0.01240 0.00417 66 2S 0.10678 -0.07462 0.23230 -0.06308 0.36519 67 2PX 0.28247 -0.04718 0.07016 -0.03546 0.32964 68 2PY 0.01971 -0.18508 -0.12123 0.03062 0.46111 69 2PZ -0.11070 0.14631 0.17575 0.11695 -0.03571 70 3S -0.44359 0.68156 -0.78899 0.35682 -2.12369 71 3PX -0.66018 -0.01115 -0.23693 -0.10001 -1.11776 72 3PY -0.14794 0.94792 0.42365 -0.18838 -1.34970 73 3PZ 0.13235 -0.18801 -0.46745 -0.11856 -0.60368 74 4XX 0.01316 -0.04522 -0.03278 -0.02781 0.01383 75 4YY -0.00340 0.03738 0.00978 -0.00428 -0.06595 76 4ZZ 0.00409 0.01082 0.03340 0.01243 0.02739 77 4XY 0.00609 -0.00563 0.03993 -0.01212 0.01781 78 4XZ -0.00768 -0.00538 -0.00981 -0.01250 0.00408 79 4YZ 0.00174 0.00878 -0.01073 -0.01314 0.00644 80 8 H 1S 0.02878 0.19276 -0.03940 -0.07269 0.06041 81 2S -0.03221 0.14907 0.08331 -0.04601 -0.48310 82 9 C 1S -0.00470 -0.01033 0.00340 -0.01237 -0.00416 83 2S -0.10661 0.07423 0.23178 -0.06378 -0.36517 84 2PX -0.28220 0.04699 0.06999 -0.03561 -0.32883 85 2PY 0.01972 -0.18495 0.12135 -0.03017 0.46109 86 2PZ 0.11047 -0.14653 0.17545 0.11644 0.03570 87 3S 0.44245 -0.68024 -0.78699 0.36111 2.12382 88 3PX 0.66018 0.01173 -0.23566 -0.09947 1.11693 89 3PY -0.14852 0.94825 -0.42427 0.18485 -1.35113 90 3PZ -0.13272 0.19015 -0.46693 -0.11672 0.60244 91 4XX -0.01314 0.04523 -0.03279 -0.02779 -0.01363 92 4YY 0.00339 -0.03741 0.00987 -0.00418 0.06593 93 4ZZ -0.00413 -0.01085 0.03339 0.01244 -0.02748 94 4XY 0.00604 -0.00565 -0.03986 0.01215 0.01782 95 4XZ 0.00769 0.00541 -0.00985 -0.01251 -0.00414 96 4YZ 0.00172 0.00872 0.01070 0.01313 0.00677 97 10 H 1S -0.02852 -0.19300 -0.03966 -0.07241 -0.06053 98 2S 0.03214 -0.14880 0.08397 -0.04461 0.48365 99 11 H 1S 0.07501 -0.18605 -0.04144 -0.09144 0.06892 100 2S 0.09106 0.10617 -0.21175 -0.00675 -0.08003 101 12 H 1S -0.07495 0.18597 -0.04127 -0.09156 -0.06891 102 2S -0.09130 -0.10596 -0.21155 -0.00679 0.08068 103 13 C 1S -0.00797 -0.02505 0.00226 -0.02533 0.00463 104 2S 0.16492 0.26122 0.04195 0.13675 -0.02147 105 2PX -0.08382 0.04460 0.07819 -0.04911 -0.09229 106 2PY -0.01238 -0.47065 -0.02328 0.30104 0.00070 107 2PZ -0.26591 -0.15577 0.15193 -0.15022 0.06714 108 3S -0.56610 -0.90200 -0.05214 -1.05343 -0.01720 109 3PX 0.25700 0.05495 -0.28898 0.18002 0.25429 110 3PY 0.32604 1.37058 -0.12497 -0.70450 0.00593 111 3PZ 0.93281 0.65168 -0.37091 0.49594 -0.28313 112 4XX -0.00530 0.01001 0.01131 0.03570 0.00353 113 4YY 0.00155 -0.04255 -0.00387 -0.01063 0.00004 114 4ZZ 0.00692 0.02919 -0.00002 -0.05457 0.00039 115 4XY 0.00210 -0.00178 0.01249 0.03224 0.00038 116 4XZ 0.00639 0.01826 0.01276 -0.00435 -0.01387 117 4YZ -0.00107 0.00015 -0.04778 0.00456 0.00458 118 14 H 1S -0.06333 -0.12410 0.06931 0.00655 0.05896 119 2S -0.17715 -0.30021 0.13119 -0.12676 -0.04596 120 15 H 1S -0.09575 -0.16755 -0.02197 -0.21126 0.01987 121 2S -0.16269 -0.29647 0.20829 0.09541 0.09519 122 16 C 1S 0.00798 0.02503 0.00228 -0.02536 -0.00466 123 2S -0.16497 -0.26119 0.04181 0.13684 0.02125 124 2PX 0.08393 -0.04521 0.07873 -0.04932 0.09257 125 2PY -0.01299 -0.47111 0.02280 -0.30029 0.00051 126 2PZ 0.26582 0.15508 0.15213 -0.15047 -0.06812 127 3S 0.56631 0.90106 -0.05227 -1.05370 0.01686 128 3PX -0.25746 -0.05316 -0.29036 0.18067 -0.25454 129 3PY 0.32789 1.37231 0.12653 0.70241 0.00562 130 3PZ -0.93213 -0.64913 -0.37085 0.49626 0.28547 131 4XX 0.00531 -0.01002 0.01134 0.03567 -0.00352 132 4YY -0.00157 0.04253 -0.00398 -0.01061 -0.00008 133 4ZZ -0.00689 -0.02921 0.00004 -0.05458 -0.00043 134 4XY 0.00209 -0.00168 -0.01253 -0.03229 0.00038 135 4XZ -0.00643 -0.01830 0.01281 -0.00439 0.01379 136 4YZ -0.00107 0.00031 0.04778 -0.00445 0.00428 137 17 H 1S 0.06345 0.12405 0.06960 0.00675 -0.05922 138 2S 0.17727 0.29973 0.13169 -0.12684 0.04585 139 18 H 1S 0.09576 0.16747 -0.02199 -0.21160 -0.01962 140 2S 0.16251 0.29677 0.20839 0.09561 -0.09677 141 19 O 1S 0.00160 0.00611 -0.01143 0.00190 0.00794 142 2S 0.04464 -0.01390 0.01282 0.04078 0.06483 143 2PX -0.09087 -0.05784 0.20931 0.05402 -0.09339 144 2PY -0.05282 -0.09941 0.08880 -0.03726 -0.02717 145 2PZ 0.06580 0.10067 -0.09141 -0.00026 0.04763 146 3S -0.31472 -0.20152 0.44516 -0.08680 -0.64099 147 3PX 0.05615 0.09557 -0.28482 0.01504 0.25169 148 3PY 0.07086 0.03271 -0.12009 -0.00541 0.15904 149 3PZ 0.02782 -0.03720 -0.06588 -0.00610 0.13174 150 4XX 0.00686 -0.02829 0.04101 0.02548 0.01189 151 4YY 0.01113 0.01135 -0.00426 0.00960 -0.00555 152 4ZZ 0.00349 -0.00118 -0.01522 0.00680 0.03601 153 4XY -0.00090 0.00323 0.00475 -0.00377 -0.02714 154 4XZ -0.01855 -0.00536 0.02730 0.00763 -0.02344 155 4YZ -0.01846 0.01238 0.01354 -0.01420 -0.04453 156 20 O 1S -0.00161 -0.00608 -0.01145 0.00190 -0.00793 157 2S -0.04462 0.01369 0.01284 0.04071 -0.06463 158 2PX 0.09086 0.05768 0.20938 0.05407 0.09329 159 2PY -0.05286 -0.09903 -0.08891 0.03714 -0.02695 160 2PZ -0.06586 -0.10088 -0.09152 0.00002 -0.04734 161 3S 0.31494 0.20110 0.44596 -0.08633 0.64030 162 3PX -0.05627 -0.09517 -0.28508 0.01498 -0.25141 163 3PY 0.07100 0.03241 0.12064 0.00580 0.15920 164 3PZ -0.02776 0.03734 -0.06586 -0.00610 -0.13154 165 4XX -0.00689 0.02822 0.04104 0.02547 -0.01195 166 4YY -0.01106 -0.01146 -0.00418 0.00958 0.00580 167 4ZZ -0.00354 0.00120 -0.01528 0.00682 -0.03606 168 4XY -0.00093 0.00319 -0.00491 0.00366 -0.02713 169 4XZ 0.01854 0.00535 0.02737 0.00770 0.02337 170 4YZ -0.01853 0.01236 -0.01359 0.01418 -0.04444 171 21 C 1S 0.00001 -0.00001 0.01304 0.00775 0.00003 172 2S -0.00001 -0.00017 0.05464 0.09205 0.00018 173 2PX -0.00009 0.00005 0.06732 0.07117 -0.00030 174 2PY -0.04974 -0.12003 0.00020 0.00011 0.02840 175 2PZ 0.00000 -0.00018 -0.20818 -0.08732 0.00042 176 3S 0.00000 0.00038 -0.14531 -0.21430 -0.00037 177 3PX 0.00015 -0.00015 -0.39487 -0.27989 0.00063 178 3PY 0.10939 0.19887 -0.00030 -0.00009 -0.15242 179 3PZ -0.00015 0.00038 0.33244 0.18591 -0.00128 180 4XX -0.00002 -0.00002 0.00365 0.01375 0.00003 181 4YY 0.00001 0.00004 -0.00334 0.02459 0.00005 182 4ZZ 0.00001 -0.00005 0.01096 -0.00908 0.00001 183 4XY -0.01351 -0.01328 0.00002 0.00001 -0.01918 184 4XZ -0.00002 0.00000 -0.03945 -0.00756 -0.00002 185 4YZ -0.00710 -0.01344 -0.00001 0.00002 -0.00026 186 22 H 1S 0.00005 -0.00014 0.23397 0.07240 0.00017 187 2S -0.00010 0.00013 0.23028 0.20858 -0.00065 188 23 H 1S 0.00014 -0.00015 0.14827 -0.00143 0.00010 189 2S 0.00010 -0.00009 -0.24814 -0.03828 0.00084 86 87 88 89 90 V V V V V Eigenvalues -- 0.77135 0.77857 0.80106 0.80766 0.81615 1 1 C 1S 0.01650 0.01279 0.00312 0.01291 -0.00692 2 2S -0.28295 -0.12328 0.08956 0.06921 -0.03471 3 2PX -0.02799 -0.05708 0.01069 0.16188 -0.07152 4 2PY 0.09401 0.13756 0.44087 0.08499 -0.03973 5 2PZ -0.15376 -0.09335 -0.09433 -0.00758 -0.01970 6 3S 0.38667 0.99388 -1.14405 -0.10154 0.02543 7 3PX -0.06929 0.24724 -0.73661 -0.22864 0.09540 8 3PY -0.27330 -0.43962 -1.05445 -0.06843 0.03477 9 3PZ 0.13431 0.33200 -0.22851 -0.07117 0.11329 10 4XX 0.00638 0.01611 0.02262 0.01890 0.00590 11 4YY -0.01770 0.00652 -0.06209 0.00364 -0.00372 12 4ZZ -0.01088 -0.01255 0.03019 -0.00366 -0.01219 13 4XY 0.02102 -0.03056 -0.00682 0.02688 -0.01057 14 4XZ 0.00359 0.02090 0.02082 0.02563 -0.01437 15 4YZ 0.00762 -0.04833 -0.01431 0.02002 -0.00782 16 2 C 1S -0.00464 0.00187 -0.01843 -0.00526 0.00188 17 2S -0.12143 0.03103 0.14358 0.13241 0.00984 18 2PX -0.28892 -0.32666 -0.34912 0.13670 -0.06866 19 2PY -0.33527 0.07793 0.01492 0.13511 -0.07141 20 2PZ -0.08022 -0.15175 0.14940 -0.02670 0.05658 21 3S 0.06643 -0.43443 -0.14954 0.03558 -0.18895 22 3PX 0.29625 0.85443 0.29205 -0.26615 0.09335 23 3PY 0.73730 -0.44995 0.24542 -0.05104 0.10560 24 3PZ 0.27826 0.61814 -0.85726 0.10447 -0.12735 25 4XX -0.01665 -0.00341 0.00793 -0.01542 -0.01096 26 4YY 0.01879 0.00282 0.03475 0.01803 0.00078 27 4ZZ -0.00563 -0.01340 -0.04320 0.00373 0.01092 28 4XY 0.02105 0.03489 0.02429 -0.01596 -0.00163 29 4XZ -0.03508 -0.00017 0.00744 0.00279 -0.01101 30 4YZ 0.01487 0.01456 0.00005 -0.00174 0.00475 31 3 C 1S -0.00462 0.00186 0.01844 -0.00522 0.00185 32 2S -0.12120 0.03104 -0.14365 0.13194 0.00973 33 2PX -0.28759 -0.32709 0.35021 0.13779 -0.06895 34 2PY 0.33576 -0.07778 0.01371 -0.13481 0.07110 35 2PZ -0.07980 -0.15215 -0.14941 -0.02735 0.05635 36 3S 0.06334 -0.43614 0.15071 0.03834 -0.18858 37 3PX 0.29698 0.85631 -0.29294 -0.26787 0.09377 38 3PY -0.73716 0.44987 0.24649 0.04985 -0.10506 39 3PZ 0.27930 0.61987 0.85882 0.10760 -0.12636 40 4XX -0.01679 -0.00360 -0.00773 -0.01538 -0.01100 41 4YY 0.01874 0.00292 -0.03495 0.01790 0.00088 42 4ZZ -0.00548 -0.01341 0.04319 0.00386 0.01079 43 4XY -0.02072 -0.03486 0.02434 0.01606 0.00159 44 4XZ -0.03520 -0.00030 -0.00735 0.00288 -0.01101 45 4YZ -0.01478 -0.01456 -0.00004 0.00180 -0.00479 46 4 C 1S 0.01656 0.01284 -0.00321 0.01289 -0.00692 47 2S -0.28385 -0.12380 -0.08823 0.06915 -0.03455 48 2PX -0.02774 -0.05761 -0.01004 0.16214 -0.07186 49 2PY -0.09177 -0.13738 0.44111 -0.08373 0.03872 50 2PZ -0.15405 -0.09358 0.09574 -0.00747 -0.01949 51 3S 0.39206 0.99585 1.14277 -0.09986 0.02383 52 3PX -0.06681 0.24911 0.73585 -0.22795 0.09596 53 3PY 0.27079 0.43952 -1.05620 0.06568 -0.03176 54 3PZ 0.13769 0.33360 0.22581 -0.07143 0.11240 55 4XX 0.00623 0.01622 -0.02274 0.01878 0.00599 56 4YY -0.01738 0.00632 0.06227 0.00394 -0.00392 57 4ZZ -0.01104 -0.01244 -0.03014 -0.00384 -0.01208 58 4XY -0.02107 0.03053 -0.00658 -0.02697 0.01059 59 4XZ 0.00353 0.02106 -0.02092 0.02545 -0.01428 60 4YZ -0.00772 0.04833 -0.01398 -0.02008 0.00787 61 5 H 1S 0.16330 -0.04464 -0.06143 0.16764 -0.06402 62 2S -0.21513 0.06363 -0.49640 -0.24866 0.14618 63 6 H 1S 0.16378 -0.04449 0.06036 0.16773 -0.06404 64 2S -0.21369 0.06367 0.49743 -0.24765 0.14518 65 7 C 1S -0.00225 0.01591 0.00725 0.00218 0.00563 66 2S 0.06025 -0.02478 -0.07127 0.18573 -0.07732 67 2PX 0.25920 0.19819 -0.03159 0.12451 0.02621 68 2PY 0.07277 -0.09732 -0.32906 0.11280 0.02711 69 2PZ -0.13664 -0.21816 -0.19907 0.27596 -0.05421 70 3S -0.08846 -0.53138 0.92269 0.12870 0.07783 71 3PX -0.20663 -0.31603 0.45689 -0.35455 0.02160 72 3PY -0.20287 0.52108 1.60014 -0.34511 -0.06456 73 3PZ 0.07922 0.28564 0.55097 -0.41956 -0.01821 74 4XX 0.01866 0.00419 -0.02099 -0.02261 -0.01197 75 4YY 0.01909 -0.02151 0.05743 0.03285 -0.00533 76 4ZZ -0.04134 0.02453 -0.00753 0.00439 0.01789 77 4XY -0.03462 0.05033 -0.00375 -0.03335 0.00002 78 4XZ -0.03459 0.04009 -0.00705 0.04219 -0.00446 79 4YZ -0.06521 0.01539 -0.00368 -0.03374 0.00873 80 8 H 1S -0.30942 0.23097 -0.01100 -0.05214 0.00831 81 2S 0.27565 0.22722 0.71797 -0.27157 -0.10727 82 9 C 1S -0.00231 0.01594 -0.00727 0.00214 0.00564 83 2S 0.06199 -0.02448 0.07006 0.18535 -0.07761 84 2PX 0.25954 0.19849 0.02990 0.12424 0.02609 85 2PY -0.07544 0.09628 -0.32915 -0.11327 -0.02697 86 2PZ -0.13531 -0.21692 0.19894 0.27553 -0.05425 87 3S -0.09937 -0.53723 -0.92104 0.13103 0.07890 88 3PX -0.21032 -0.31910 -0.45487 -0.35394 0.02218 89 3PY 0.21426 -0.51466 1.60057 0.34553 0.06403 90 3PZ 0.07360 0.27969 -0.54826 -0.41690 -0.01808 91 4XX 0.01883 0.00411 0.02082 -0.02251 -0.01203 92 4YY 0.01837 -0.02166 -0.05758 0.03272 -0.00529 93 4ZZ -0.04104 0.02456 0.00775 0.00446 0.01789 94 4XY 0.03461 -0.05043 -0.00412 0.03332 0.00001 95 4XZ -0.03439 0.03998 0.00693 0.04225 -0.00445 96 4YZ 0.06534 -0.01554 -0.00415 0.03381 -0.00880 97 10 H 1S -0.30938 0.23117 0.01227 -0.05230 0.00852 98 2S 0.27060 0.22295 -0.71903 -0.27038 -0.10744 99 11 H 1S -0.06054 -0.02128 0.06765 0.09888 -0.02453 100 2S 0.31270 -0.20228 -0.03439 -0.06772 0.08474 101 12 H 1S -0.06063 -0.02125 -0.06768 0.09858 -0.02450 102 2S 0.31269 -0.20138 0.03321 -0.06851 0.08531 103 13 C 1S -0.00384 -0.00605 -0.00298 0.01101 -0.00095 104 2S -0.11367 -0.10504 0.06610 0.14083 -0.13444 105 2PX 0.09247 0.04743 -0.06744 0.01871 -0.22919 106 2PY -0.03228 0.12760 0.19372 -0.03486 -0.04425 107 2PZ -0.16177 -0.07107 -0.08218 0.01019 -0.01115 108 3S 0.14553 -0.22505 0.00505 -0.31264 0.37158 109 3PX -0.00810 -0.25025 0.11171 0.10944 0.27606 110 3PY 0.25326 -0.34411 -1.01782 -0.10525 0.18055 111 3PZ 0.57299 0.22808 0.39260 -0.16445 0.07797 112 4XX -0.02274 -0.00074 0.02980 0.01949 -0.00010 113 4YY 0.00516 -0.03618 0.02292 -0.00089 -0.00472 114 4ZZ -0.00113 0.00755 -0.04577 0.01029 -0.01617 115 4XY -0.03402 0.01147 0.00942 -0.06602 0.05627 116 4XZ -0.01135 -0.03413 0.05491 -0.02053 0.03947 117 4YZ 0.07806 0.00836 -0.00362 0.00911 -0.00709 118 14 H 1S -0.17391 -0.06559 0.23447 -0.02145 0.16196 119 2S -0.12427 0.19583 -0.06089 0.13187 -0.43690 120 15 H 1S 0.09711 0.00965 -0.23510 0.30325 -0.23595 121 2S -0.45563 -0.21904 0.31166 -0.04700 0.22863 122 16 C 1S -0.00383 -0.00601 0.00300 0.01097 -0.00095 123 2S -0.11395 -0.10507 -0.06579 0.14077 -0.13420 124 2PX 0.09142 0.04715 0.06617 0.01917 -0.22876 125 2PY 0.03282 -0.12749 0.19323 0.03558 0.04454 126 2PZ -0.16203 -0.07146 0.08328 0.01065 -0.01092 127 3S 0.14566 -0.22580 -0.00728 -0.31164 0.37119 128 3PX -0.00466 -0.24917 -0.11085 0.10826 0.27437 129 3PY -0.25711 0.34280 -1.01528 0.10242 -0.18154 130 3PZ 0.57251 0.22967 -0.39600 -0.16712 0.07731 131 4XX -0.02284 -0.00080 -0.02967 0.01944 -0.00007 132 4YY 0.00528 -0.03615 -0.02298 -0.00102 -0.00467 133 4ZZ -0.00118 0.00760 0.04568 0.01043 -0.01621 134 4XY 0.03409 -0.01144 0.00912 0.06606 -0.05634 135 4XZ -0.01170 -0.03426 -0.05471 -0.02050 0.03949 136 4YZ -0.07811 -0.00841 -0.00342 -0.00914 0.00713 137 17 H 1S -0.17486 -0.06571 -0.23297 -0.02224 0.16229 138 2S -0.12552 0.19544 0.05976 0.13253 -0.43638 139 18 H 1S 0.09820 0.00986 0.23390 0.30370 -0.23628 140 2S -0.45648 -0.21961 -0.30836 -0.04736 0.22848 141 19 O 1S 0.00764 -0.00465 0.00312 0.00979 -0.00216 142 2S 0.01527 -0.19675 0.03835 -0.13122 -0.01799 143 2PX 0.08517 -0.10460 -0.08738 -0.16826 -0.05062 144 2PY -0.18646 0.05665 -0.01149 -0.12041 0.00490 145 2PZ 0.05561 -0.05520 0.13326 -0.05814 0.09630 146 3S -0.08986 0.46089 -0.01581 0.20645 0.02203 147 3PX -0.01521 -0.10164 0.08668 0.17086 0.12276 148 3PY 0.15665 0.03113 -0.10068 0.10325 -0.01215 149 3PZ -0.08158 0.04191 -0.09201 0.03397 -0.20226 150 4XX 0.01378 -0.04122 0.00342 0.01740 0.02331 151 4YY -0.01991 -0.05467 0.04246 -0.08470 -0.00229 152 4ZZ 0.02743 -0.08432 -0.00093 -0.03582 -0.04405 153 4XY -0.02869 0.00837 0.02731 -0.02165 -0.02760 154 4XZ 0.02730 -0.01579 0.01309 0.04416 -0.01837 155 4YZ -0.01446 0.04463 0.00432 -0.00457 0.03413 156 20 O 1S 0.00764 -0.00463 -0.00320 0.00978 -0.00216 157 2S 0.01538 -0.19637 -0.03764 -0.13168 -0.01774 158 2PX 0.08547 -0.10486 0.08793 -0.16774 -0.05080 159 2PY 0.18632 -0.05651 -0.01262 0.12064 -0.00511 160 2PZ 0.05548 -0.05526 -0.13318 -0.05834 0.09655 161 3S -0.09186 0.45863 0.01570 0.20828 0.02174 162 3PX -0.01492 -0.10087 -0.08757 0.17010 0.12281 163 3PY -0.15742 -0.03184 -0.09913 -0.10327 0.01253 164 3PZ -0.08135 0.04192 0.09183 0.03413 -0.20256 165 4XX 0.01384 -0.04117 -0.00327 0.01731 0.02342 166 4YY -0.02017 -0.05449 -0.04205 -0.08489 -0.00213 167 4ZZ 0.02762 -0.08428 0.00095 -0.03592 -0.04409 168 4XY 0.02884 -0.00826 0.02721 0.02149 0.02758 169 4XZ 0.02723 -0.01584 -0.01324 0.04419 -0.01828 170 4YZ 0.01447 -0.04450 0.00415 0.00439 -0.03405 171 21 C 1S 0.02007 -0.03746 0.00006 -0.04921 0.00014 172 2S 0.13756 -0.16733 -0.00032 0.31130 -0.06352 173 2PX 0.00708 -0.18396 -0.00009 0.26402 0.50891 174 2PY -0.00004 -0.00031 -0.06047 -0.00015 0.00043 175 2PZ -0.10336 0.35400 -0.00022 -0.03331 -0.61863 176 3S -0.21194 0.48786 0.00001 -0.43837 0.08304 177 3PX -0.37776 0.86879 0.00107 -0.72246 -1.00799 178 3PY 0.00043 0.00058 0.10806 0.00057 -0.00096 179 3PZ 0.00475 -0.90722 0.00109 -0.06902 1.24039 180 4XX 0.00668 -0.08746 0.00008 -0.11201 -0.13095 181 4YY 0.07590 -0.03250 -0.00027 0.10601 -0.01008 182 4ZZ -0.00887 0.04595 0.00014 -0.00843 0.13226 183 4XY 0.00008 -0.00001 0.00358 0.00010 0.00001 184 4XZ -0.02817 0.05092 0.00008 -0.00592 0.04035 185 4YZ 0.00011 -0.00010 -0.00151 0.00010 -0.00017 186 22 H 1S 0.16201 -0.49149 0.00036 -0.58649 -0.54969 187 2S 0.20006 -0.42867 -0.00062 0.99099 1.36811 188 23 H 1S 0.08976 -0.01525 0.00056 -0.20564 0.54511 189 2S 0.05602 0.34857 -0.00096 0.12669 -1.34447 91 92 93 94 95 V V V V V Eigenvalues -- 0.83405 0.85085 0.85169 0.85699 0.88176 1 1 C 1S -0.00942 0.00948 0.00833 -0.02285 -0.00119 2 2S 0.15382 0.04122 -0.04037 0.15855 -0.08647 3 2PX -0.00060 0.05996 -0.06383 -0.25128 -0.31585 4 2PY 0.19205 0.31901 -0.02977 -0.28277 0.15086 5 2PZ 0.12469 0.25061 -0.03497 -0.43502 -0.26556 6 3S -0.63111 -1.25079 -0.49512 0.73622 1.22258 7 3PX -0.11058 -0.59699 0.00651 0.90051 1.78942 8 3PY -0.39226 -1.21528 0.31904 1.69625 -0.88739 9 3PZ -0.93118 -0.88416 0.15452 1.59431 1.46339 10 4XX 0.01458 0.01348 0.02851 0.00938 0.02766 11 4YY -0.01802 -0.05058 -0.02549 0.05773 -0.02159 12 4ZZ -0.00054 0.01662 -0.01357 -0.01058 0.02334 13 4XY -0.01218 0.01386 -0.00229 -0.01479 -0.00629 14 4XZ -0.01104 0.01748 0.01780 -0.01495 0.03545 15 4YZ -0.02136 0.01098 0.04498 -0.01445 -0.01036 16 2 C 1S 0.00012 -0.00238 0.00882 -0.00631 0.01053 17 2S -0.01359 -0.04327 0.13931 0.15472 -0.27919 18 2PX 0.04899 -0.05752 -0.05429 -0.06850 -0.19670 19 2PY -0.22026 0.06165 -0.03316 0.09012 0.51492 20 2PZ -0.29137 0.08908 0.06051 0.18307 -0.22488 21 3S 1.19690 0.30261 -0.40304 -1.09302 -0.30223 22 3PX -0.65400 -0.22277 -0.18023 -0.12276 1.26554 23 3PY 0.74182 0.32224 -0.02817 -0.73416 -1.71367 24 3PZ 1.40113 -0.31770 -0.69937 -0.85852 1.52258 25 4XX 0.03220 -0.03288 -0.04512 0.00128 -0.05302 26 4YY -0.02647 0.05097 0.00763 -0.02316 0.04383 27 4ZZ 0.02694 -0.02651 0.06211 0.01691 -0.04047 28 4XY 0.02987 -0.03285 -0.01725 0.01676 0.04382 29 4XZ 0.03653 -0.01218 -0.01006 -0.01260 -0.03137 30 4YZ 0.00235 -0.00553 -0.00928 0.02641 0.06012 31 3 C 1S -0.00011 0.00165 0.00898 0.00641 -0.01046 32 2S 0.01271 0.03126 0.14330 -0.15355 0.27784 33 2PX -0.04894 0.06159 -0.04906 0.06826 0.19552 34 2PY -0.22222 0.05876 0.03684 0.09006 0.51321 35 2PZ 0.29095 -0.09383 0.05476 -0.18238 0.22603 36 3S -1.19389 -0.26805 -0.43827 1.08897 0.30153 37 3PX 0.65643 0.23839 -0.16039 0.12005 -1.26466 38 3PY 0.74739 0.31838 0.06648 -0.73322 -1.70488 39 3PZ -1.39899 0.37785 -0.67807 0.85145 -1.52591 40 4XX -0.03216 0.03666 -0.04219 -0.00167 0.05292 41 4YY 0.02638 -0.05127 0.00296 0.02313 -0.04411 42 4ZZ -0.02703 0.02093 0.06433 -0.01630 0.04064 43 4XY 0.03001 -0.03440 0.01434 0.01694 0.04370 44 4XZ -0.03653 0.01298 -0.00912 0.01255 0.03118 45 4YZ 0.00250 -0.00652 0.00848 0.02650 0.05979 46 4 C 1S 0.00939 -0.01019 0.00728 0.02290 0.00119 47 2S -0.15319 -0.03762 -0.04307 -0.15875 0.08522 48 2PX 0.00088 -0.05403 -0.07079 0.25030 0.31517 49 2PY 0.19250 0.31575 0.06129 -0.28316 0.15029 50 2PZ -0.12432 -0.24631 -0.06026 0.43384 0.26513 51 3S 0.63152 1.28900 -0.37397 -0.74015 -1.21982 52 3PX 0.11115 0.59334 0.06667 -0.89765 -1.78802 53 3PY -0.39448 -1.18455 -0.44180 1.69585 -0.88423 54 3PZ 0.93122 0.86568 0.24581 -1.58910 -1.46126 55 4XX -0.01459 -0.01591 0.02726 -0.00917 -0.02747 56 4YY 0.01811 0.05251 -0.02025 -0.05787 0.02139 57 4ZZ 0.00058 -0.01529 -0.01524 0.01048 -0.02340 58 4XY -0.01212 0.01377 0.00347 -0.01483 -0.00616 59 4XZ 0.01101 -0.01894 0.01598 0.01506 -0.03546 60 4YZ -0.02129 0.01512 -0.04383 -0.01493 -0.01016 61 5 H 1S -0.03541 0.12934 0.21582 -0.30259 -0.08784 62 2S -0.29110 -0.84284 0.04591 1.54701 0.69558 63 6 H 1S 0.03513 -0.14800 0.20116 0.30416 0.08835 64 2S 0.29217 0.83614 0.13364 -1.54528 -0.69353 65 7 C 1S -0.00944 0.01950 0.01268 0.00849 -0.00125 66 2S 0.00242 -0.17152 -0.07315 -0.00274 -0.15450 67 2PX 0.11271 0.01653 0.06450 -0.00810 0.04135 68 2PY 0.11114 0.31189 -0.00178 -0.08984 0.11083 69 2PZ -0.27701 0.40225 0.07119 -0.04868 0.09227 70 3S -0.09452 -0.68519 0.11719 0.13184 0.42780 71 3PX -0.33078 -0.31072 -0.04416 0.15517 -0.16545 72 3PY -0.25963 -1.56739 -0.06848 0.44376 -0.06995 73 3PZ 0.94831 -1.59372 -0.13247 0.14462 -0.27670 74 4XX -0.01235 -0.03296 0.05406 -0.00760 -0.01070 75 4YY -0.01767 -0.05196 -0.02159 0.01588 -0.01175 76 4ZZ 0.02448 0.02494 0.00228 0.01185 0.00073 77 4XY -0.00335 0.00979 -0.00368 0.00271 0.00547 78 4XZ 0.00226 -0.00317 0.06156 -0.00840 0.00367 79 4YZ 0.00938 0.02410 0.03588 0.00015 0.00187 80 8 H 1S 0.06191 0.27129 0.09105 0.03982 0.06353 81 2S 0.32792 -1.53665 -0.27944 0.19647 -0.28896 82 9 C 1S 0.00945 -0.02052 0.01099 -0.00840 0.00135 83 2S -0.00247 0.17780 -0.05822 0.00179 0.15071 84 2PX -0.11308 -0.02141 0.06254 0.00849 -0.04073 85 2PY 0.11035 0.31166 0.02983 -0.09003 0.10909 86 2PZ 0.27784 -0.40759 0.03632 0.04937 -0.09061 87 3S 0.09384 0.67033 0.17836 -0.12922 -0.41990 88 3PX 0.33130 0.31179 -0.01521 -0.15529 0.16403 89 3PY -0.25783 -1.57171 -0.07214 0.44478 -0.06552 90 3PZ -0.95034 1.59831 0.00562 -0.14492 0.27268 91 4XX 0.01217 0.02821 0.05670 0.00802 0.01055 92 4YY 0.01772 0.05357 -0.01673 -0.01606 0.01166 93 4ZZ -0.02448 -0.02493 -0.00005 -0.01184 -0.00099 94 4XY -0.00356 0.00939 0.00432 0.00271 0.00491 95 4XZ -0.00233 -0.00214 0.06150 0.00895 -0.00364 96 4YZ 0.00952 0.02739 -0.03368 -0.00022 0.00145 97 10 H 1S -0.06178 -0.27825 0.06699 -0.03893 -0.06192 98 2S -0.32875 1.55700 -0.14372 -0.19917 0.28100 99 11 H 1S 0.19111 -0.07051 -0.00675 0.01946 -0.26542 100 2S -0.55865 0.08105 0.05411 0.18147 1.29596 101 12 H 1S -0.19061 0.07100 -0.00119 -0.01912 0.26590 102 2S 0.55589 -0.08599 0.05043 -0.18263 -1.29954 103 13 C 1S 0.00195 0.01415 -0.02632 -0.00726 0.00065 104 2S -0.00040 -0.08573 0.22658 0.07290 0.08091 105 2PX 0.44036 0.35635 0.07910 0.46009 -0.05558 106 2PY -0.26743 0.13690 0.05043 0.08293 -0.14275 107 2PZ 0.18440 -0.22755 0.02916 -0.17519 0.27446 108 3S 0.18819 0.28922 0.37843 -0.63096 -0.39045 109 3PX -1.74172 -1.09826 -0.11483 -1.18344 0.06284 110 3PY 1.15482 -0.58830 0.30450 -0.54643 1.17458 111 3PZ -1.09193 0.82812 -0.13754 0.79834 -1.18304 112 4XX 0.01562 0.00228 -0.04887 -0.00703 0.02158 113 4YY -0.02376 0.00476 0.07777 0.01213 -0.00366 114 4ZZ 0.01842 0.00305 0.00028 -0.01426 -0.01231 115 4XY 0.00036 -0.01060 -0.00134 -0.01377 -0.00688 116 4XZ 0.05085 -0.03371 0.06011 -0.05490 0.00199 117 4YZ -0.00202 0.00395 -0.05290 0.00746 -0.04485 118 14 H 1S 0.06725 -0.05203 -0.24829 -0.16942 0.10346 119 2S 0.71047 0.59524 0.03576 0.92440 -0.00139 120 15 H 1S -0.02073 0.14884 -0.42392 0.18178 -0.05333 121 2S -0.32929 -0.84091 0.33526 -0.80635 0.42146 122 16 C 1S -0.00191 -0.01181 -0.02751 0.00702 -0.00074 123 2S 0.00029 0.06521 0.23405 -0.07078 -0.08154 124 2PX -0.44177 -0.36208 0.05114 -0.45937 0.05421 125 2PY -0.26681 0.14067 -0.03944 0.08250 -0.14252 126 2PZ -0.18449 0.22464 0.04707 0.17613 -0.27533 127 3S -0.18925 -0.31935 0.34495 0.63416 0.39284 128 3PX 1.74466 1.10364 -0.02680 1.18200 -0.05959 129 3PY 1.15310 -0.55944 -0.34901 -0.54840 1.17299 130 3PZ 1.09237 -0.81491 -0.20155 -0.80209 1.18490 131 4XX -0.01549 0.00196 -0.04890 0.00663 -0.02161 132 4YY 0.02362 -0.01157 0.07704 -0.01148 0.00371 133 4ZZ -0.01844 -0.00301 -0.00002 0.01426 0.01210 134 4XY 0.00048 -0.01091 0.00053 -0.01384 -0.00681 135 4XZ -0.05083 0.02835 0.06228 0.05545 -0.00181 136 4YZ -0.00188 -0.00070 0.05307 0.00785 -0.04495 137 17 H 1S -0.06648 0.07371 -0.24448 0.16723 -0.10361 138 2S -0.71132 -0.59684 -0.00945 -0.92401 -0.00045 139 18 H 1S 0.02118 -0.11179 -0.43352 -0.18543 0.05307 140 2S 0.33033 0.80889 0.40081 0.80991 -0.42074 141 19 O 1S -0.00280 0.00704 0.00903 0.00199 -0.00077 142 2S 0.06330 0.11200 -0.23232 -0.01451 0.07105 143 2PX -0.07281 -0.03083 -0.14215 -0.01889 -0.01232 144 2PY 0.03846 -0.03277 -0.13506 -0.05579 0.05796 145 2PZ 0.08980 0.03928 -0.15068 0.02977 -0.00124 146 3S 0.06844 -0.48494 0.03455 0.05674 -0.14549 147 3PX -0.05552 0.18028 0.22230 0.05249 0.01467 148 3PY -0.03940 0.18428 0.31549 0.03403 -0.06457 149 3PZ -0.01771 -0.07970 0.06959 -0.00731 -0.00452 150 4XX 0.01984 0.02299 -0.09478 -0.02225 0.01252 151 4YY 0.01114 0.02710 -0.07763 0.01464 0.01046 152 4ZZ 0.02504 0.04325 -0.04182 -0.00463 0.03502 153 4XY 0.00240 -0.03446 0.05197 -0.00146 0.00601 154 4XZ 0.02309 0.02405 -0.01540 0.01205 0.01081 155 4YZ 0.00134 -0.00398 0.01140 0.00106 -0.00761 156 20 O 1S 0.00276 -0.00781 0.00840 -0.00192 0.00068 157 2S -0.06278 -0.09160 -0.24141 0.01245 -0.07107 158 2PX 0.07328 0.04302 -0.13880 0.01772 0.01290 159 2PY 0.03776 -0.04425 0.13260 -0.05455 0.05678 160 2PZ -0.08949 -0.02603 -0.15341 -0.03130 0.00153 161 3S -0.06797 0.48055 0.07703 -0.05624 0.14684 162 3PX 0.05481 -0.19897 0.20597 -0.05065 -0.01567 163 3PY -0.03794 0.21058 -0.29893 0.03147 -0.06175 164 3PZ 0.01752 0.07346 0.07580 0.00817 0.00436 165 4XX -0.01957 -0.01471 -0.09670 0.02142 -0.01268 166 4YY -0.01092 -0.02028 -0.07948 -0.01531 -0.01014 167 4ZZ -0.02501 -0.03959 -0.04557 0.00424 -0.03521 168 4XY 0.00259 -0.02980 -0.05470 -0.00194 0.00601 169 4XZ -0.02309 -0.02272 -0.01752 -0.01220 -0.01096 170 4YZ 0.00135 -0.00299 -0.01179 0.00095 -0.00765 171 21 C 1S 0.00001 0.00135 -0.03074 -0.00013 -0.00004 172 2S 0.00082 0.02617 -0.61142 -0.00259 0.00012 173 2PX 0.00026 -0.00441 0.09556 0.00041 0.00020 174 2PY 0.01382 0.04111 0.00170 0.04282 -0.01433 175 2PZ -0.00009 0.00538 -0.12204 -0.00052 0.00011 176 3S -0.00203 -0.05928 1.38727 0.00590 -0.00089 177 3PX -0.00004 0.02194 -0.48569 -0.00226 0.00041 178 3PY -0.01026 -0.05894 -0.00212 -0.13202 0.02053 179 3PZ 0.00061 -0.01265 0.27501 0.00123 0.00062 180 4XX -0.00010 -0.00168 0.03706 0.00017 0.00003 181 4YY -0.00002 0.00162 -0.03773 -0.00014 -0.00017 182 4ZZ 0.00017 0.00437 -0.09856 -0.00045 0.00001 183 4XY 0.00144 -0.01422 -0.00055 -0.02100 0.00191 184 4XZ 0.00007 0.00111 -0.02566 -0.00013 0.00018 185 4YZ 0.01222 -0.01465 -0.00055 -0.00133 0.01704 186 22 H 1S -0.00044 -0.00397 0.08912 0.00049 -0.00032 187 2S 0.00121 0.00825 -0.20678 -0.00085 0.00039 188 23 H 1S 0.00030 0.01277 -0.28041 -0.00129 -0.00042 189 2S -0.00029 0.01216 -0.28530 -0.00128 0.00022 96 97 98 99 100 V V V V V Eigenvalues -- 0.88271 0.88865 0.89391 0.89601 0.91400 1 1 C 1S -0.01911 -0.00691 -0.00359 -0.01162 -0.00196 2 2S 0.30801 0.04900 -0.28930 0.16188 -0.03645 3 2PX -0.27907 -0.26649 -0.13106 -0.16009 0.07963 4 2PY -0.22925 0.05961 0.00321 -0.19117 0.07129 5 2PZ -0.34273 -0.20059 -0.08031 -0.29721 0.02119 6 3S -0.63151 -0.07524 0.42740 -0.58697 0.38512 7 3PX 0.71002 0.88774 0.33187 0.49759 -0.03971 8 3PY 0.51873 -0.65540 0.07815 0.61819 -0.23189 9 3PZ 0.76026 0.68890 0.28973 0.78611 -0.03074 10 4XX -0.00307 0.01184 -0.00111 0.05367 0.01174 11 4YY 0.01422 0.00263 -0.04080 -0.01249 0.00025 12 4ZZ 0.03070 -0.00098 0.01236 -0.01275 -0.01954 13 4XY -0.07348 -0.03382 -0.00515 -0.00798 0.01980 14 4XZ -0.02782 -0.02039 -0.01431 -0.01377 0.00164 15 4YZ -0.05110 -0.03038 -0.00728 -0.02170 -0.02139 16 2 C 1S 0.00377 -0.03414 0.00132 0.01639 0.00183 17 2S 0.01502 0.27006 -0.16222 -0.20046 0.00584 18 2PX 0.07807 -0.07777 -0.10767 -0.11134 0.05810 19 2PY 0.18996 -0.33171 0.14292 0.21784 0.14977 20 2PZ -0.05517 -0.16435 -0.00456 0.04590 -0.03776 21 3S -0.27653 -0.94525 -0.04453 0.12805 0.17295 22 3PX 0.09762 0.69749 0.15200 -0.04206 0.00194 23 3PY -0.68274 0.77933 -0.43805 -0.78872 -0.14698 24 3PZ -0.08411 0.84865 -0.01266 -0.14825 0.41459 25 4XX -0.01402 0.03070 -0.02139 -0.05707 -0.01158 26 4YY 0.01316 -0.08455 0.00174 0.02836 0.03466 27 4ZZ -0.01544 0.05194 -0.01494 -0.00002 -0.02608 28 4XY 0.01334 0.03949 -0.00689 -0.00907 0.00447 29 4XZ 0.01458 -0.00620 -0.03308 -0.03918 0.00484 30 4YZ 0.01765 0.00305 0.02861 0.01161 0.01659 31 3 C 1S 0.00391 0.03411 0.00146 0.01638 0.00180 32 2S 0.01348 -0.26920 -0.16423 -0.20070 0.00616 33 2PX 0.07851 0.07719 -0.10845 -0.11211 0.05749 34 2PY -0.19055 -0.33017 -0.14659 -0.21887 -0.14912 35 2PZ -0.05430 0.16387 -0.00562 0.04447 -0.03792 36 3S -0.26935 0.94485 -0.04247 0.12651 0.17146 37 3PX 0.09389 -0.69756 0.15668 -0.03791 0.00327 38 3PY 0.68318 0.77591 0.44884 0.79229 0.14435 39 3PZ -0.08853 -0.84604 -0.00531 -0.14026 0.41464 40 4XX -0.01413 -0.03038 -0.02183 -0.05717 -0.01159 41 4YY 0.01344 0.08437 0.00232 0.02855 0.03467 42 4ZZ -0.01556 -0.05184 -0.01536 -0.00021 -0.02610 43 4XY -0.01310 0.03963 0.00693 0.00910 -0.00433 44 4XZ 0.01452 0.00634 -0.03320 -0.03919 0.00472 45 4YZ -0.01743 0.00346 -0.02888 -0.01171 -0.01646 46 4 C 1S -0.01908 0.00701 -0.00358 -0.01165 -0.00194 47 2S 0.30756 -0.04928 -0.28982 0.16211 -0.03705 48 2PX -0.27696 0.26816 -0.13182 -0.16104 0.07983 49 2PY 0.23095 0.05796 -0.00351 0.19080 -0.07178 50 2PZ -0.34076 0.20224 -0.08127 -0.29783 0.02130 51 3S -0.63206 0.07705 0.43370 -0.58575 0.38512 52 3PX 0.70234 -0.89258 0.33832 0.50298 -0.04062 53 3PY -0.52553 -0.65017 -0.07598 -0.61478 0.23432 54 3PZ 0.75355 -0.69395 0.29509 0.78917 -0.03091 55 4XX -0.00304 -0.01190 -0.00098 0.05380 0.01169 56 4YY 0.01399 -0.00234 -0.04095 -0.01268 0.00016 57 4ZZ 0.03074 0.00069 0.01249 -0.01260 -0.01952 58 4XY 0.07337 -0.03416 0.00505 0.00797 -0.01981 59 4XZ -0.02768 0.02045 -0.01405 -0.01363 0.00164 60 4YZ 0.05094 -0.03054 0.00716 0.02177 0.02142 61 5 H 1S -0.34267 -0.17258 0.01782 -0.06525 -0.00769 62 2S 1.19863 0.58436 0.18213 0.90297 -0.14112 63 6 H 1S -0.34168 0.17378 0.01773 -0.06566 -0.00736 64 2S 1.19465 -0.58993 0.18398 0.90494 -0.14281 65 7 C 1S -0.00818 0.01512 0.00790 0.00523 -0.00179 66 2S 0.29335 -0.27332 -0.59008 -0.05776 0.03163 67 2PX -0.10947 -0.00543 -0.01661 0.12356 0.08529 68 2PY -0.19372 0.00791 0.29689 0.13767 0.03211 69 2PZ -0.05770 0.40031 0.32903 0.01122 0.06983 70 3S -0.60805 0.43993 1.42248 0.16689 0.05766 71 3PX 0.25949 -0.14698 -0.05038 -0.24507 -0.19494 72 3PY 0.47771 -0.32090 -0.77862 -0.32396 -0.02535 73 3PZ 0.34485 -1.45264 -0.65119 -0.13700 -0.06127 74 4XX 0.03478 -0.02278 -0.02819 -0.01251 -0.00845 75 4YY 0.00188 -0.01181 -0.01685 0.02221 0.00344 76 4ZZ 0.01085 -0.00565 -0.03679 -0.02848 0.00966 77 4XY -0.04042 0.00379 0.07093 -0.00487 -0.00769 78 4XZ 0.01407 -0.00809 0.02533 -0.02408 0.04075 79 4YZ -0.01996 0.01348 0.08900 -0.02747 -0.00860 80 8 H 1S -0.08658 0.16861 0.32157 -0.08556 0.00222 81 2S 0.63638 -1.04811 -1.34486 -0.12551 -0.05047 82 9 C 1S -0.00820 -0.01514 0.00781 0.00521 -0.00175 83 2S 0.29403 0.27426 -0.58908 -0.05767 0.03113 84 2PX -0.10928 0.00629 -0.01670 0.12352 0.08517 85 2PY 0.19415 0.00883 -0.29748 -0.13823 -0.03195 86 2PZ -0.05888 -0.40177 0.32655 0.01087 0.06999 87 3S -0.61062 -0.44233 1.42286 0.16731 0.05851 88 3PX 0.25901 0.14508 -0.04926 -0.24515 -0.19492 89 3PY -0.47885 -0.32427 0.77599 0.32440 0.02498 90 3PZ 0.34792 1.45388 -0.64265 -0.13557 -0.06294 91 4XX 0.03492 0.02265 -0.02825 -0.01259 -0.00849 92 4YY 0.00183 0.01185 -0.01641 0.02206 0.00342 93 4ZZ 0.01085 0.00574 -0.03698 -0.02828 0.00966 94 4XY 0.04038 0.00386 -0.07094 0.00495 0.00762 95 4XZ 0.01406 0.00800 0.02520 -0.02395 0.04068 96 4YZ 0.02002 0.01375 -0.08889 0.02754 0.00859 97 10 H 1S -0.08769 -0.16965 0.32081 -0.08513 0.00221 98 2S 0.63952 1.05073 -1.33892 -0.12532 -0.05117 99 11 H 1S 0.15322 0.31259 0.07047 0.24587 0.17825 100 2S -0.51008 -1.03923 -0.36914 -0.76641 -0.26548 101 12 H 1S 0.15218 -0.31391 0.06814 0.24541 0.17851 102 2S -0.50756 1.04388 -0.35917 -0.76385 -0.26691 103 13 C 1S -0.00127 0.00954 -0.00882 -0.00173 0.01764 104 2S -0.19771 -0.17511 -0.19630 0.04653 0.02529 105 2PX 0.26457 -0.23050 0.10431 -0.47796 -0.18885 106 2PY -0.07243 -0.18578 -0.03595 -0.04793 -0.05447 107 2PZ -0.14377 -0.07223 -0.19749 0.05412 -0.09520 108 3S 0.65719 0.63099 0.57092 0.28121 -0.33982 109 3PX -0.40474 0.40354 -0.06217 0.92322 0.32209 110 3PY 0.20356 0.82855 0.08633 0.12117 -0.16925 111 3PZ 0.19875 -0.15326 0.20949 -0.22040 0.13381 112 4XX -0.03962 0.01111 -0.02274 0.01177 0.03202 113 4YY -0.01424 -0.02489 -0.02900 0.01539 -0.03355 114 4ZZ 0.02782 0.00644 0.00738 -0.01042 0.01732 115 4XY -0.03949 0.01238 -0.05381 0.01447 0.02338 116 4XZ -0.01030 0.02000 -0.00259 0.07108 0.00010 117 4YZ 0.03300 0.01924 0.03776 0.02791 0.03073 118 14 H 1S -0.21693 0.19804 -0.17251 0.14808 0.25620 119 2S 0.24352 -0.65428 0.02081 -0.83546 -0.22602 120 15 H 1S 0.15289 -0.02226 0.21702 -0.17586 0.17869 121 2S -0.60510 -0.06459 -0.46429 0.65581 0.02671 122 16 C 1S -0.00130 -0.00949 -0.00886 -0.00173 0.01763 123 2S -0.19737 0.17623 -0.19503 0.04669 0.02549 124 2PX 0.26622 0.22854 0.10516 -0.47720 -0.18845 125 2PY 0.07161 -0.18652 0.03640 0.04880 0.05465 126 2PZ -0.14398 0.07310 -0.19574 0.05502 -0.09538 127 3S 0.65611 -0.63563 0.56657 0.28120 -0.33943 128 3PX -0.40781 -0.40018 -0.06468 0.91960 0.32222 129 3PY -0.19903 0.82976 -0.09064 -0.12568 0.16924 130 3PZ 0.20041 0.15362 0.20195 -0.22529 0.13515 131 4XX -0.03975 -0.01083 -0.02259 0.01191 0.03186 132 4YY -0.01411 0.02491 -0.02889 0.01547 -0.03342 133 4ZZ 0.02783 -0.00653 0.00722 -0.01061 0.01740 134 4XY 0.03959 0.01198 0.05389 -0.01455 -0.02340 135 4XZ -0.01045 -0.01993 -0.00264 0.07106 -0.00008 136 4YZ -0.03308 0.01952 -0.03755 -0.02780 -0.03086 137 17 H 1S -0.21836 -0.19618 -0.17276 0.14851 0.25543 138 2S 0.24734 0.65223 0.02438 -0.83378 -0.22530 139 18 H 1S 0.15387 0.02081 0.21718 -0.17591 0.17896 140 2S -0.60686 0.06890 -0.46216 0.65555 0.02556 141 19 O 1S 0.00997 0.00550 -0.00918 0.00030 0.00239 142 2S 0.00937 0.02067 -0.01014 -0.00267 -0.14962 143 2PX -0.07603 -0.04733 0.06990 0.05164 -0.05037 144 2PY -0.06808 -0.01985 0.09474 0.01432 -0.25136 145 2PZ -0.00990 0.06530 -0.01291 0.04225 0.01469 146 3S -0.19115 -0.34799 0.06142 0.06910 0.05097 147 3PX 0.19050 0.18548 -0.04324 -0.13056 -0.05445 148 3PY 0.23723 0.07247 -0.28886 -0.10776 0.39936 149 3PZ -0.02226 -0.12353 0.02487 -0.00720 -0.05391 150 4XX 0.00725 0.01353 -0.03880 0.01972 -0.04637 151 4YY -0.00935 0.00505 0.05277 -0.02046 -0.05065 152 4ZZ 0.01746 -0.00251 -0.02751 0.01782 -0.07018 153 4XY 0.00433 -0.01196 0.00868 -0.01311 0.03205 154 4XZ 0.00904 -0.00592 -0.03332 0.01111 -0.00846 155 4YZ 0.00157 -0.00193 0.02122 -0.03226 0.02327 156 20 O 1S 0.00998 -0.00551 -0.00921 0.00029 0.00240 157 2S 0.00917 -0.02064 -0.00984 -0.00229 -0.14983 158 2PX -0.07567 0.04741 0.06981 0.05144 -0.05024 159 2PY 0.06825 -0.01977 -0.09527 -0.01470 0.25160 160 2PZ -0.01040 -0.06512 -0.01324 0.04253 0.01508 161 3S -0.19015 0.34852 0.06254 0.06869 0.05100 162 3PX 0.19003 -0.18625 -0.04378 -0.13053 -0.05424 163 3PY -0.23749 0.07242 0.28987 0.10825 -0.39958 164 3PZ -0.02164 0.12351 0.02592 -0.00726 -0.05447 165 4XX 0.00714 -0.01338 -0.03884 0.01979 -0.04653 166 4YY -0.00932 -0.00518 0.05292 -0.02052 -0.05052 167 4ZZ 0.01740 0.00252 -0.02737 0.01812 -0.07032 168 4XY -0.00440 -0.01193 -0.00867 0.01306 -0.03205 169 4XZ 0.00904 0.00597 -0.03327 0.01124 -0.00853 170 4YZ -0.00165 -0.00186 -0.02101 0.03219 -0.02323 171 21 C 1S 0.00681 -0.00001 -0.00225 -0.01055 0.00337 172 2S -0.04696 0.00013 -0.11448 0.21230 -1.01518 173 2PX 0.11444 -0.00066 0.08513 -0.10861 -0.47465 174 2PY -0.00008 -0.03499 0.00006 -0.00019 0.00030 175 2PZ -0.17652 0.00085 -0.15748 0.30179 -0.21234 176 3S 0.16758 -0.00019 0.13764 -0.52173 2.70547 177 3PX -0.42671 0.00193 -0.14441 0.28772 0.61421 178 3PY 0.00039 0.09224 -0.00033 0.00047 0.00003 179 3PZ 0.39330 -0.00273 0.64241 -0.75588 0.03766 180 4XX 0.00319 -0.00005 0.02170 0.01569 -0.03139 181 4YY 0.00445 0.00012 -0.06002 0.05562 -0.06221 182 4ZZ 0.00933 -0.00006 0.00424 -0.06340 0.01718 183 4XY 0.00007 0.01832 -0.00004 0.00003 0.00003 184 4XZ -0.02392 -0.00002 0.04529 -0.00585 -0.02944 185 4YZ -0.00005 -0.02787 -0.00021 0.00009 -0.00007 186 22 H 1S 0.03046 -0.00019 0.05129 -0.01866 0.36325 187 2S 0.25976 -0.00154 0.16359 -0.22932 -1.29733 188 23 H 1S 0.10954 -0.00016 -0.00222 -0.33002 0.43130 189 2S -0.45674 0.00237 -0.48507 1.07944 -0.98237 101 102 103 104 105 V V V V V Eigenvalues -- 0.92472 0.94192 0.95261 1.00792 1.01483 1 1 C 1S -0.00617 0.00451 -0.00414 -0.00931 0.00985 2 2S 0.45032 -0.22699 0.22204 -0.49487 0.25931 3 2PX -0.05516 0.13607 0.04200 0.14406 0.05869 4 2PY -0.07499 0.07129 -0.19849 -0.29815 -0.14417 5 2PZ -0.05008 0.16673 0.07956 0.15897 -0.06087 6 3S -1.48106 0.01391 -0.57524 2.01427 -0.80342 7 3PX 0.02378 -0.24069 -0.76206 -1.36365 0.09508 8 3PY 0.67903 0.28289 1.82034 2.52081 0.70262 9 3PZ -0.05823 -0.24844 -0.76097 -1.28786 0.34948 10 4XX 0.00796 -0.00736 -0.00477 -0.01833 0.04235 11 4YY 0.02159 -0.04752 0.03001 0.03042 -0.00446 12 4ZZ 0.02794 0.02229 -0.00778 -0.06373 0.00156 13 4XY 0.01162 0.03724 0.01104 -0.01171 -0.01906 14 4XZ -0.00533 0.04257 -0.02153 -0.06787 0.02177 15 4YZ 0.00673 0.07843 0.00879 -0.03071 0.04111 16 2 C 1S 0.00750 0.00124 0.01237 -0.00958 0.00342 17 2S 0.16274 -0.51777 -0.19448 -0.33307 0.24872 18 2PX 0.23855 0.01679 0.20549 -0.01748 0.05665 19 2PY -0.03756 0.43553 0.19224 0.14452 -0.03578 20 2PZ 0.11027 0.02241 0.14898 0.11427 0.01515 21 3S -0.39774 1.35640 1.48331 2.05407 -0.53522 22 3PX -1.12571 -0.21835 -1.31427 -0.89903 -0.29147 23 3PY 0.15116 -0.93509 -0.39440 -0.39407 -0.48076 24 3PZ -0.95236 -0.48990 -1.22394 -0.65406 -0.38766 25 4XX 0.03355 -0.05524 -0.00250 0.03710 0.02420 26 4YY 0.03853 0.01050 0.01560 -0.07488 -0.06777 27 4ZZ -0.04668 -0.02537 -0.00251 0.00990 0.07987 28 4XY 0.01986 -0.02980 0.01632 0.05335 -0.02364 29 4XZ 0.04509 -0.02726 0.06768 0.01883 -0.03585 30 4YZ -0.01808 -0.00482 -0.00371 -0.03457 -0.04150 31 3 C 1S -0.00751 0.00128 -0.01237 0.00953 0.00363 32 2S -0.16249 -0.51831 0.19402 0.32876 0.25438 33 2PX -0.23852 0.01682 -0.20537 0.01744 0.05669 34 2PY -0.03659 -0.43616 0.19254 0.14395 0.03760 35 2PZ -0.11029 0.02159 -0.14848 -0.11382 0.01389 36 3S 0.39781 1.36072 -1.48164 -2.04103 -0.56630 37 3PX 1.12560 -0.22037 1.31368 0.89965 -0.27915 38 3PY 0.14714 0.93759 -0.39719 -0.40025 0.47768 39 3PZ 0.95260 -0.48822 1.22165 0.65416 -0.37738 40 4XX -0.03346 -0.05509 0.00247 -0.03717 0.02383 41 4YY -0.03850 0.01043 -0.01563 0.07543 -0.06693 42 4ZZ 0.04669 -0.02535 0.00253 -0.01093 0.07997 43 4XY 0.01994 0.02985 0.01646 0.05318 0.02424 44 4XZ -0.04512 -0.02711 -0.06768 -0.01827 -0.03600 45 4YZ -0.01812 0.00498 -0.00362 -0.03470 0.04080 46 4 C 1S 0.00617 0.00450 0.00415 0.00926 0.00997 47 2S -0.45065 -0.22667 -0.22222 0.49409 0.26396 48 2PX 0.05529 0.13635 -0.04213 -0.14488 0.05731 49 2PY -0.07514 -0.07148 -0.19821 -0.29878 0.14086 50 2PZ 0.05034 0.16690 -0.07969 -0.15849 -0.06273 51 3S 1.48133 0.01387 0.57404 -2.01324 -0.82161 52 3PX -0.02354 -0.24276 0.76377 1.36407 0.11158 53 3PY 0.67901 -0.28531 1.81713 2.52156 -0.67300 54 3PZ 0.05844 -0.25122 0.76344 1.28668 0.36552 55 4XX -0.00795 -0.00742 0.00479 0.01785 0.04262 56 4YY -0.02168 -0.04720 -0.03013 -0.03006 -0.00473 57 4ZZ -0.02793 0.02204 0.00785 0.06369 0.00210 58 4XY 0.01154 -0.03739 0.01092 -0.01226 0.01882 59 4XZ 0.00539 0.04239 0.02163 0.06769 0.02257 60 4YZ 0.00663 -0.07859 0.00853 -0.03062 -0.04148 61 5 H 1S -0.06213 0.32966 -0.09176 -0.25154 0.24000 62 2S 0.52937 -0.54407 0.22324 -0.28241 0.35390 63 6 H 1S 0.06251 0.32951 0.09230 0.24928 0.24301 64 2S -0.53053 -0.54433 -0.22376 0.27937 0.35705 65 7 C 1S -0.00864 -0.01069 -0.00787 -0.01372 -0.01231 66 2S -0.00216 0.16321 0.06025 -0.60687 -0.11874 67 2PX 0.01684 -0.14056 -0.00380 0.05391 0.01316 68 2PY 0.28247 -0.13147 0.08260 -0.01307 -0.08125 69 2PZ 0.04540 -0.23311 -0.03958 0.13529 -0.05685 70 3S 0.25766 -0.58722 0.24519 1.57480 0.13053 71 3PX 0.31864 0.19567 0.34672 -0.31877 -0.24240 72 3PY -0.56709 0.37800 0.00090 0.10721 0.03784 73 3PZ 0.81151 0.44203 0.62987 -0.84036 0.06976 74 4XX -0.01282 0.02875 0.01730 -0.02175 0.02981 75 4YY -0.02516 0.00524 0.00028 -0.01308 -0.02368 76 4ZZ 0.04104 -0.02361 0.00780 -0.05396 -0.02350 77 4XY 0.00152 0.05139 -0.00235 -0.00046 0.06832 78 4XZ 0.04878 -0.01064 0.02580 -0.04889 0.03768 79 4YZ 0.04597 -0.06055 0.01964 -0.01505 -0.02845 80 8 H 1S 0.42350 -0.22730 0.12587 -0.14495 -0.16447 81 2S -0.26669 0.72070 0.14956 -0.66849 0.10127 82 9 C 1S 0.00868 -0.01071 0.00790 0.01389 -0.01215 83 2S 0.00237 0.16348 -0.06004 0.60862 -0.11242 84 2PX -0.01663 -0.14024 0.00373 -0.05377 0.01336 85 2PY 0.28251 0.13148 0.08265 -0.01357 0.08173 86 2PZ -0.04513 -0.23317 0.03940 -0.13483 -0.05762 87 3S -0.25895 -0.58990 -0.24661 -1.57661 0.11937 88 3PX -0.31904 0.19431 -0.34652 0.32156 -0.24105 89 3PY -0.56540 -0.37629 0.00182 0.10571 -0.04153 90 3PZ -0.81294 0.44171 -0.62983 0.84032 0.07912 91 4XX 0.01282 0.02873 -0.01725 0.02147 0.03011 92 4YY 0.02510 0.00499 -0.00030 0.01334 -0.02351 93 4ZZ -0.04100 -0.02345 -0.00777 0.05436 -0.02273 94 4XY 0.00150 -0.05137 -0.00242 0.00017 -0.06851 95 4XZ -0.04877 -0.01071 -0.02587 0.04851 0.03846 96 4YZ 0.04623 0.06061 0.01976 -0.01528 0.02824 97 10 H 1S -0.42368 -0.22772 -0.12606 0.14676 -0.16254 98 2S 0.26707 0.72074 -0.14877 0.66789 0.10909 99 11 H 1S -0.02134 0.25954 -0.11381 0.16426 -0.34207 100 2S -0.13143 -1.14609 0.53542 0.21138 0.21510 101 12 H 1S 0.02091 0.25957 0.11377 -0.16078 -0.34419 102 2S 0.13285 -1.14484 -0.53606 -0.21519 0.21143 103 13 C 1S -0.01914 -0.01816 0.02018 -0.00041 -0.00228 104 2S 0.42435 -0.10589 -0.49816 0.29663 -0.57963 105 2PX -0.12167 0.03581 -0.11881 0.09865 -0.02686 106 2PY 0.22544 -0.03097 -0.09224 0.06967 -0.12549 107 2PZ 0.17077 -0.11629 -0.18768 0.11542 -0.32205 108 3S -1.16201 0.53571 0.65701 -1.15689 1.76509 109 3PX 0.16389 -0.16875 -0.03581 -0.75466 0.05618 110 3PY -1.11801 0.10315 -0.31772 0.10827 0.30958 111 3PZ 0.22326 0.01780 0.65872 -0.09825 0.24644 112 4XX 0.01759 -0.02485 0.06826 0.02785 0.06598 113 4YY 0.03721 0.00613 -0.02727 0.01417 -0.07483 114 4ZZ -0.02075 -0.01744 -0.09616 -0.01174 -0.07247 115 4XY 0.01501 -0.05047 0.02366 0.02119 -0.00474 116 4XZ 0.07144 0.00063 0.01701 0.06502 0.00789 117 4YZ -0.01132 -0.00862 0.01035 -0.00007 -0.03743 118 14 H 1S -0.04977 -0.19013 0.52607 0.06757 0.33103 119 2S 0.20997 0.21117 -0.76827 0.42814 -0.91894 120 15 H 1S -0.46220 -0.06786 0.20198 -0.29202 0.18332 121 2S 0.94302 -0.21123 -0.43693 0.29945 -0.59167 122 16 C 1S 0.01914 -0.01813 -0.02023 0.00041 -0.00231 123 2S -0.42434 -0.10602 0.49840 -0.28918 -0.58289 124 2PX 0.12131 0.03629 0.11898 -0.09773 -0.02795 125 2PY 0.22559 0.03125 -0.09278 0.06802 0.12702 126 2PZ -0.17019 -0.11616 0.18766 -0.11144 -0.32297 127 3S 1.16203 0.53490 -0.65637 1.13573 1.77769 128 3PX -0.16407 -0.17177 0.03469 0.75251 0.06452 129 3PY -1.11770 -0.10420 -0.31701 0.11169 -0.30967 130 3PZ -0.22519 0.01724 -0.65966 0.09452 0.24720 131 4XX -0.01767 -0.02462 -0.06836 -0.02869 0.06569 132 4YY -0.03717 0.00601 0.02732 -0.01323 -0.07509 133 4ZZ 0.02081 -0.01755 0.09621 0.01266 -0.07232 134 4XY 0.01505 0.05045 0.02387 0.02137 0.00488 135 4XZ -0.07141 0.00087 -0.01682 -0.06516 0.00709 136 4YZ -0.01136 0.00866 0.01028 -0.00033 0.03741 137 17 H 1S 0.04985 -0.18936 -0.52677 -0.07226 0.33016 138 2S -0.21059 0.21166 0.76914 -0.41463 -0.92391 139 18 H 1S 0.46195 -0.06799 -0.20260 0.28960 0.18626 140 2S -0.94236 -0.21171 0.43721 -0.29264 -0.59505 141 19 O 1S -0.00971 -0.00107 -0.00844 0.00957 -0.00028 142 2S -0.03834 0.00701 0.09371 0.10227 -0.08352 143 2PX 0.10071 0.03391 -0.06441 -0.07428 -0.01678 144 2PY -0.02793 0.09740 0.05989 -0.03091 0.11077 145 2PZ 0.02697 0.06118 0.20993 -0.01743 0.03517 146 3S 0.46660 -0.02235 0.05945 -0.29019 -0.02054 147 3PX -0.38643 -0.02305 -0.15094 0.20287 0.01086 148 3PY -0.00666 -0.08321 -0.12051 0.07939 -0.02812 149 3PZ -0.16184 -0.11018 -0.32928 -0.00121 -0.10734 150 4XX -0.00498 0.00456 0.06650 0.04969 -0.03778 151 4YY -0.04266 0.01497 0.00041 0.06187 -0.00938 152 4ZZ 0.01301 0.00068 -0.00529 -0.00531 -0.02567 153 4XY -0.02540 -0.00487 -0.00493 0.01323 0.05406 154 4XZ 0.02075 -0.02553 0.01319 0.02334 -0.00892 155 4YZ 0.00343 0.01574 0.00364 0.01682 0.00610 156 20 O 1S 0.00969 -0.00106 0.00843 -0.00956 -0.00038 157 2S 0.03828 0.00720 -0.09354 -0.10103 -0.08269 158 2PX -0.10044 0.03357 0.06484 0.07417 -0.01479 159 2PY -0.02809 -0.09744 0.05980 -0.02990 -0.11288 160 2PZ -0.02700 0.06120 -0.20984 0.01618 0.03496 161 3S -0.46595 -0.02290 -0.05927 0.28988 -0.02218 162 3PX 0.38585 -0.02273 0.15036 -0.20237 0.00638 163 3PY -0.00662 0.08303 -0.12045 0.07948 0.03204 164 3PZ 0.16181 -0.11019 0.32901 0.00378 -0.10726 165 4XX 0.00495 0.00469 -0.06644 -0.04899 -0.03780 166 4YY 0.04265 0.01506 -0.00032 -0.06181 -0.00968 167 4ZZ -0.01302 0.00060 0.00537 0.00566 -0.02474 168 4XY -0.02528 0.00496 -0.00476 0.01388 -0.05377 169 4XZ -0.02081 -0.02552 -0.01325 -0.02321 -0.00929 170 4YZ 0.00357 -0.01569 0.00359 0.01660 -0.00576 171 21 C 1S -0.00001 0.00457 0.00001 0.00017 -0.03031 172 2S 0.00032 -0.10902 0.00046 0.00203 -0.43754 173 2PX 0.00009 0.07339 0.00014 -0.00097 0.13508 174 2PY -0.02954 -0.00005 -0.10234 0.03291 0.00063 175 2PZ 0.00016 -0.02545 0.00003 -0.00063 0.08062 176 3S -0.00091 0.16544 -0.00125 -0.00336 0.76940 177 3PX 0.00018 0.10433 0.00016 0.00254 -0.32874 178 3PY 0.21941 -0.00029 0.43405 -0.08751 -0.00204 179 3PZ -0.00007 0.25823 0.00039 0.00068 -0.10725 180 4XX -0.00002 -0.00065 0.00003 -0.00039 0.04207 181 4YY 0.00004 -0.04731 0.00003 0.00021 -0.04973 182 4ZZ -0.00001 0.03774 -0.00002 0.00055 -0.07625 183 4XY -0.02732 -0.00006 0.05052 0.02425 0.00005 184 4XZ 0.00000 0.02598 0.00007 -0.00026 0.02781 185 4YZ 0.00001 -0.00005 -0.04488 -0.02230 -0.00031 186 22 H 1S -0.00017 -0.08672 -0.00018 0.00007 -0.02801 187 2S 0.00026 0.03280 0.00053 0.00015 -0.10354 188 23 H 1S -0.00023 0.10768 -0.00006 0.00244 -0.30438 189 2S 0.00064 -0.38775 0.00031 -0.00335 0.33658 106 107 108 109 110 V V V V V Eigenvalues -- 1.02674 1.03802 1.09771 1.09868 1.12962 1 1 C 1S -0.00249 -0.01827 -0.00230 0.00473 -0.02515 2 2S -0.25311 -0.55169 -0.04541 0.21249 -0.62040 3 2PX 0.02869 0.00347 -0.02153 0.01859 -0.07833 4 2PY -0.04482 0.22338 -0.00949 -0.01927 0.03565 5 2PZ 0.00515 0.09230 -0.03282 0.09876 -0.03470 6 3S 1.02969 2.14413 -0.20976 -1.18612 1.78308 7 3PX -0.13530 0.12176 0.18297 -0.45755 0.45984 8 3PY 0.16785 -1.03168 -0.24471 0.20038 -0.44293 9 3PZ 0.03810 -0.06764 0.18787 -0.51893 0.22902 10 4XX 0.00759 -0.01710 0.00248 -0.03483 -0.08163 11 4YY 0.00106 -0.03946 -0.00387 0.04491 -0.07594 12 4ZZ -0.03325 -0.02909 -0.00541 0.02087 0.08010 13 4XY -0.00576 -0.02098 0.00689 0.04744 -0.05970 14 4XZ -0.00887 -0.01819 -0.00319 0.00896 -0.02483 15 4YZ -0.00993 -0.05500 0.01357 0.02268 0.00808 16 2 C 1S 0.00967 -0.00002 -0.00825 -0.02545 0.00020 17 2S 0.25266 0.19075 0.08910 -0.68999 0.33440 18 2PX -0.06469 -0.11071 0.14700 0.03204 -0.03344 19 2PY -0.03114 0.11321 -0.05837 -0.03500 -0.08710 20 2PZ 0.04164 -0.08384 -0.02708 0.08058 -0.12475 21 3S -0.81491 -0.93814 -0.20416 2.05915 -1.52991 22 3PX 0.13283 0.81128 -0.08522 -0.34648 0.46094 23 3PY -0.06286 0.22120 0.43291 0.48931 0.02767 24 3PZ -0.03797 0.69256 0.05766 -0.48587 0.47581 25 4XX -0.01250 -0.02380 -0.03311 0.00735 -0.00666 26 4YY 0.02071 0.06622 0.03545 -0.01076 0.02774 27 4ZZ 0.01905 -0.03845 0.00420 -0.07872 0.00226 28 4XY 0.01274 0.00261 -0.01171 0.00404 -0.05867 29 4XZ 0.00737 0.00392 -0.02669 -0.00370 -0.03545 30 4YZ 0.00135 0.01903 0.00614 0.00721 0.06130 31 3 C 1S -0.00966 0.00001 0.01018 -0.02479 0.00020 32 2S -0.25182 0.19072 -0.03493 -0.69429 0.33405 33 2PX 0.06508 -0.11084 -0.14920 0.02073 -0.03277 34 2PY -0.03072 -0.11214 -0.06038 0.02954 0.08783 35 2PZ -0.04171 -0.08411 0.02058 0.08246 -0.12439 36 3S 0.81398 -0.94208 0.04028 2.07050 -1.52999 37 3PX -0.13498 0.81390 0.11180 -0.34015 0.46116 38 3PY -0.06108 -0.22546 0.46902 -0.45052 -0.02960 39 3PZ 0.03626 0.69240 -0.02002 -0.49099 0.47418 40 4XX 0.01278 -0.02397 0.03234 0.00993 -0.00655 41 4YY -0.02110 0.06640 -0.03444 -0.01358 0.02773 42 4ZZ -0.01869 -0.03851 0.00187 -0.07873 0.00216 43 4XY 0.01276 -0.00236 -0.01127 -0.00499 0.05890 44 4XZ -0.00755 0.00376 0.02684 -0.00153 -0.03564 45 4YZ 0.00154 -0.01882 0.00629 -0.00664 -0.06116 46 4 C 1S 0.00255 -0.01824 0.00189 0.00486 -0.02511 47 2S 0.25488 -0.55019 0.02727 0.21429 -0.61864 48 2PX -0.02856 0.00288 0.01971 0.02047 -0.07835 49 2PY -0.04391 -0.22407 -0.01101 0.01842 -0.03562 50 2PZ -0.00573 0.09173 0.02503 0.10135 -0.03488 51 3S -1.03544 2.13722 0.30313 -1.16044 1.77691 52 3PX 0.13588 0.12637 -0.14632 -0.47345 0.46239 53 3PY 0.16392 1.03788 -0.22785 -0.22140 0.44301 54 3PZ -0.03615 -0.06250 -0.14722 -0.53480 0.23272 55 4XX -0.00740 -0.01702 -0.00003 -0.03503 -0.08147 56 4YY -0.00096 -0.03970 0.00013 0.04523 -0.07601 57 4ZZ 0.03324 -0.02878 0.00410 0.02106 0.08022 58 4XY -0.00577 0.02090 0.01071 -0.04655 0.05961 59 4XZ 0.00895 -0.01797 0.00251 0.00904 -0.02457 60 4YZ -0.01012 0.05486 0.01509 -0.02144 -0.00851 61 5 H 1S -0.06976 -0.13392 0.03984 -0.05137 -0.05387 62 2S -0.12586 -0.54987 0.04919 -0.14367 -0.18022 63 6 H 1S 0.07074 -0.13293 -0.03559 -0.05508 -0.05247 64 2S 0.12824 -0.54897 -0.03840 -0.14818 -0.17873 65 7 C 1S 0.00360 0.00030 0.00313 0.01967 0.01894 66 2S -0.10616 0.09479 0.19286 0.00106 0.48844 67 2PX 0.16810 -0.11447 -0.06175 0.06169 -0.18714 68 2PY -0.16052 -0.06700 -0.02211 0.03334 0.08169 69 2PZ 0.06619 -0.07271 0.10773 0.05226 0.08356 70 3S 1.31932 -0.28506 -0.64765 0.19190 -0.29993 71 3PX -0.37031 0.19996 0.07785 0.35807 0.26259 72 3PY 1.15687 0.21331 -0.41155 -0.09121 -0.44339 73 3PZ 0.13491 0.17294 -0.75801 -0.06610 -0.20526 74 4XX 0.01162 0.01596 0.05533 0.00569 0.00663 75 4YY 0.01436 -0.00504 -0.00197 -0.01662 0.07671 76 4ZZ 0.01792 0.00362 -0.03082 0.06831 -0.02237 77 4XY 0.00665 -0.03966 -0.01973 0.01043 -0.04605 78 4XZ 0.07731 0.00545 0.00825 0.00524 0.00667 79 4YZ 0.00798 0.07075 -0.00010 -0.08438 -0.04818 80 8 H 1S 0.08331 0.05141 -0.20021 0.09776 -0.07549 81 2S 0.11931 0.16654 -0.16366 -0.11406 -0.02009 82 9 C 1S -0.00363 0.00037 -0.00461 0.01936 0.01891 83 2S 0.10545 0.09579 -0.19168 -0.01326 0.48713 84 2PX -0.16801 -0.11448 0.05658 0.06610 -0.18712 85 2PY -0.16012 0.06732 -0.01969 -0.03511 -0.08117 86 2PZ -0.06652 -0.07306 -0.11145 0.04395 0.08378 87 3S -1.31829 -0.28922 0.63156 0.23861 -0.29200 88 3PX 0.36975 0.20098 -0.10499 0.35049 0.26481 89 3PY 1.15717 -0.21310 -0.41717 0.06016 0.43957 90 3PZ -0.13272 0.17448 0.75973 -0.00975 -0.20518 91 4XX -0.01146 0.01601 -0.05591 0.00137 0.00685 92 4YY -0.01449 -0.00481 0.00347 -0.01671 0.07652 93 4ZZ -0.01800 0.00346 0.02561 0.07072 -0.02228 94 4XY 0.00637 0.03965 -0.01868 -0.01194 0.04604 95 4XZ -0.07712 0.00549 -0.00857 0.00466 0.00683 96 4YZ 0.00826 -0.07081 -0.00646 0.08394 0.04849 97 10 H 1S -0.08398 0.05185 0.19193 0.11239 -0.07580 98 2S -0.11922 0.16786 0.17124 -0.10199 -0.01981 99 11 H 1S -0.03820 0.25935 -0.07047 -0.02762 -0.03705 100 2S -0.14758 -0.01172 -0.18455 -0.17842 0.27701 101 12 H 1S 0.03632 0.25883 0.07204 -0.02127 -0.03661 102 2S 0.14887 -0.01263 0.19871 -0.16270 0.27615 103 13 C 1S -0.01045 0.00336 -0.00576 -0.01413 -0.01363 104 2S -0.05307 -0.16598 0.22917 -0.40652 -0.23987 105 2PX 0.06264 0.03583 0.02118 0.04253 -0.15503 106 2PY -0.02191 -0.20255 0.11362 -0.07388 0.02297 107 2PZ -0.04119 -0.16951 0.12272 -0.07348 0.05570 108 3S 0.11080 0.45771 -0.40875 0.92679 0.43510 109 3PX -0.05202 -0.07236 -0.28951 0.05122 0.39266 110 3PY -0.02531 0.35197 -0.57696 0.31822 0.04076 111 3PZ 0.29421 0.55937 -0.38073 0.42867 -0.11191 112 4XX -0.00878 -0.01520 -0.02434 -0.02149 -0.01854 113 4YY 0.00100 -0.00585 0.02039 -0.03675 -0.02880 114 4ZZ -0.01492 0.00188 0.02698 -0.00856 -0.00063 115 4XY -0.00779 0.12284 -0.01155 0.08710 -0.01226 116 4XZ -0.00995 0.01862 -0.03859 0.01071 0.04574 117 4YZ 0.00343 0.02608 -0.02232 0.05117 0.03241 118 14 H 1S -0.08264 0.31200 -0.25636 0.14226 -0.06021 119 2S -0.00084 -0.82844 0.87700 -0.69549 -0.37400 120 15 H 1S -0.02235 -0.01738 -0.08459 -0.08976 -0.01262 121 2S -0.19229 -0.32402 0.29839 -0.34076 0.14857 122 16 C 1S 0.01045 0.00338 0.00673 -0.01367 -0.01355 123 2S 0.05103 -0.16636 -0.19898 -0.42273 -0.23834 124 2PX -0.06288 0.03537 -0.02487 0.04092 -0.15514 125 2PY -0.02163 0.20288 0.10784 0.08229 -0.02322 126 2PZ 0.03996 -0.16926 -0.11643 -0.08247 0.05648 127 3S -0.10454 0.45979 0.34162 0.95325 0.42941 128 3PX 0.05265 -0.06828 0.28592 0.07289 0.39305 129 3PY -0.02564 -0.35147 -0.55286 -0.36350 -0.04005 130 3PZ -0.29342 0.55848 0.34490 0.45720 -0.11484 131 4XX 0.00911 -0.01550 0.02578 -0.01965 -0.01852 132 4YY -0.00131 -0.00562 -0.01762 -0.03793 -0.02867 133 4ZZ 0.01462 0.00196 -0.02631 -0.01081 -0.00059 134 4XY -0.00775 -0.12283 -0.00494 -0.08779 0.01218 135 4XZ 0.00996 0.01816 0.03779 0.01346 0.04552 136 4YZ 0.00355 -0.02609 -0.01842 -0.05285 -0.03248 137 17 H 1S 0.08401 0.31150 0.24428 0.16115 -0.06069 138 2S -0.00295 -0.82948 -0.82314 -0.76052 -0.37132 139 18 H 1S 0.02314 -0.01631 0.09094 -0.08349 -0.01221 140 2S 0.19034 -0.32390 -0.27127 -0.36294 0.15044 141 19 O 1S 0.00652 -0.00104 -0.00640 0.00844 0.01164 142 2S 0.48344 -0.11487 -0.03726 0.11927 0.20596 143 2PX 0.26343 -0.04810 -0.29646 -0.01596 -0.07056 144 2PY 0.38996 -0.09152 0.25386 -0.05826 0.24272 145 2PZ -0.03674 0.03876 0.38511 -0.45963 -0.13655 146 3S -1.15131 0.13399 0.02829 -0.39446 -0.65576 147 3PX -0.48041 0.17584 0.52811 0.12914 0.04576 148 3PY -0.65264 0.21308 -0.38202 0.13046 -0.36177 149 3PZ -0.00627 -0.11567 -0.55848 0.82519 0.24164 150 4XX 0.14235 -0.08197 0.08705 0.08779 0.14068 151 4YY 0.09065 -0.02082 -0.06366 -0.01290 -0.07318 152 4ZZ 0.21457 -0.01047 -0.05676 0.01495 0.13479 153 4XY -0.02090 0.03929 -0.02083 -0.02830 -0.02819 154 4XZ 0.00781 0.00226 -0.08604 0.02174 0.01055 155 4YZ -0.01555 -0.05172 0.00299 0.02514 0.00418 156 20 O 1S -0.00652 -0.00108 0.00576 0.00893 0.01162 157 2S -0.48368 -0.11565 0.02832 0.12224 0.20597 158 2PX -0.26315 -0.04795 0.29728 0.00677 -0.07098 159 2PY 0.38952 0.09189 0.24866 0.07828 -0.24300 160 2PZ 0.03729 0.03876 -0.34874 -0.48766 -0.13555 161 3S 1.15102 0.13601 0.00075 -0.39732 -0.65504 162 3PX 0.47992 0.17539 -0.53749 0.08873 0.04579 163 3PY -0.65269 -0.21358 -0.37076 -0.16101 0.36259 164 3PZ 0.00516 -0.11572 0.49384 0.86556 0.23957 165 4XX -0.14249 -0.08237 -0.09314 0.08104 0.14098 166 4YY -0.09059 -0.02114 0.06429 -0.00782 -0.07329 167 4ZZ -0.21472 -0.01050 0.05557 0.01931 0.13462 168 4XY -0.02101 -0.03927 -0.02286 0.02651 0.02808 169 4XZ -0.00789 0.00218 0.08404 0.02830 0.01047 170 4YZ -0.01539 0.05174 0.00491 -0.02490 -0.00457 171 21 C 1S -0.00007 0.00957 -0.00027 0.00547 -0.05020 172 2S -0.00102 0.43232 -0.01138 0.27032 -0.79106 173 2PX 0.00017 0.32608 -0.00189 0.04193 -0.05844 174 2PY -0.24167 -0.00023 0.00027 0.00002 0.00007 175 2PZ -0.00005 0.02860 0.00043 -0.00717 0.00436 176 3S 0.00177 -1.30909 0.04064 -1.00009 1.58577 177 3PX -0.00031 -0.97045 0.00578 -0.12681 0.13917 178 3PY 0.77923 0.00058 -0.23861 -0.00864 -0.00048 179 3PZ 0.00038 0.07010 0.01943 -0.53542 -0.08565 180 4XX 0.00003 0.13080 0.00260 -0.06993 -0.13475 181 4YY -0.00027 0.04458 -0.00210 0.05708 0.00495 182 4ZZ 0.00002 -0.10764 -0.00040 0.00510 -0.05268 183 4XY 0.00882 0.00003 0.14824 0.00583 0.00007 184 4XZ 0.00008 0.01375 0.00375 -0.09864 -0.16505 185 4YZ 0.09561 0.00013 -0.10766 -0.00406 0.00032 186 22 H 1S -0.00008 0.09526 -0.00139 0.03020 -0.05499 187 2S -0.00025 0.70906 -0.00906 0.20569 -0.49027 188 23 H 1S -0.00057 -0.41317 -0.00109 0.02796 -0.08664 189 2S 0.00060 0.92517 -0.02629 0.68729 -0.27903 111 112 113 114 115 V V V V V Eigenvalues -- 1.18742 1.18868 1.22328 1.23681 1.28179 1 1 C 1S -0.00927 0.01243 -0.02468 -0.00318 0.02140 2 2S -0.16971 0.26045 -0.69631 -0.18987 0.48826 3 2PX -0.01139 0.08514 -0.08199 0.00180 0.10706 4 2PY -0.05792 0.07596 -0.07233 -0.02867 0.09080 5 2PZ -0.02517 0.06720 -0.04322 0.04891 0.08882 6 3S 0.46060 -0.28606 1.01272 0.14327 -1.08483 7 3PX 0.67655 -0.32530 0.14372 0.12228 -0.62635 8 3PY 0.51559 -0.18880 -0.58103 0.32591 -0.22304 9 3PZ 0.86086 -0.23499 -0.38755 0.12097 -0.52325 10 4XX -0.05733 0.02718 -0.07171 -0.00460 -0.02991 11 4YY 0.00464 0.04578 -0.01740 -0.01941 0.09605 12 4ZZ 0.05027 -0.05102 0.01034 0.00748 -0.03357 13 4XY 0.03070 0.00874 0.00289 -0.14340 0.04464 14 4XZ -0.02124 0.02380 -0.08599 0.02027 0.05436 15 4YZ 0.04014 -0.03829 -0.01122 0.15692 -0.05140 16 2 C 1S 0.00608 0.00177 0.01364 0.00720 0.01131 17 2S -0.47352 -0.29700 0.21431 0.24608 0.09927 18 2PX -0.03218 -0.17527 0.03990 0.03127 0.11849 19 2PY -0.24643 0.10796 -0.28619 0.08092 -0.06360 20 2PZ 0.13686 0.04830 -0.06665 0.05210 0.03527 21 3S -0.18225 0.63481 -1.31228 -1.25517 -0.11384 22 3PX 0.09365 0.25008 -0.35956 -0.23679 -0.60007 23 3PY 0.31924 -0.15190 1.82279 -0.79697 0.77125 24 3PZ -0.51444 -0.01469 0.41916 -0.98374 -0.52931 25 4XX 0.03918 0.02800 0.00470 -0.09296 0.02253 26 4YY -0.05285 -0.03671 0.13023 0.01988 0.06633 27 4ZZ -0.01891 -0.01783 -0.09122 0.05594 -0.09805 28 4XY -0.03525 0.01750 0.02963 -0.00949 -0.02075 29 4XZ -0.11236 0.02382 -0.02169 0.05180 0.07393 30 4YZ 0.03417 -0.07322 0.06417 -0.00263 0.04267 31 3 C 1S -0.00577 0.00262 -0.01362 0.00711 0.01117 32 2S 0.42969 -0.35879 -0.21758 0.24461 0.10122 33 2PX 0.00766 -0.17820 -0.04135 0.03135 0.11807 34 2PY -0.25829 -0.07108 -0.28654 -0.08177 0.06189 35 2PZ -0.13025 0.06595 0.06645 0.05230 0.03412 36 3S 0.26324 0.59585 1.32226 -1.24606 -0.11271 37 3PX -0.05574 0.25907 0.36264 -0.23638 -0.59417 38 3PY 0.33335 0.09411 1.81968 0.80232 -0.76733 39 3PZ 0.51409 -0.08095 -0.41323 -0.98421 -0.52685 40 4XX -0.03509 0.03300 -0.00378 -0.09298 0.02238 41 4YY 0.04737 -0.04304 -0.13087 0.01960 0.06605 42 4ZZ 0.01657 -0.02065 0.09091 0.05605 -0.09791 43 4XY -0.03726 -0.01285 0.02942 0.00934 0.02126 44 4XZ 0.11431 0.00801 0.02175 0.05215 0.07415 45 4YZ 0.04384 0.06741 0.06418 0.00307 -0.04318 46 4 C 1S 0.01080 0.01088 0.02484 -0.00295 0.02103 47 2S 0.20247 0.22946 0.70033 -0.18428 0.48137 48 2PX 0.02277 0.08192 0.08284 0.00204 0.10705 49 2PY -0.06817 -0.06682 -0.07323 0.02831 -0.09160 50 2PZ 0.03384 0.06247 0.04346 0.04877 0.09034 51 3S -0.48836 -0.21213 -1.01837 0.12513 -1.05756 52 3PX -0.71278 -0.22719 -0.14811 0.12076 -0.63155 53 3PY 0.54246 0.12046 -0.57903 -0.32498 0.22479 54 3PZ -0.88370 -0.11575 0.38388 0.12227 -0.53479 55 4XX 0.06052 0.01856 0.07184 -0.00378 -0.03060 56 4YY 0.00134 0.04580 0.01805 -0.01915 0.09588 57 4ZZ -0.05661 -0.04351 -0.01076 0.00697 -0.03356 58 4XY 0.02924 -0.01288 0.00190 0.14315 -0.04375 59 4XZ 0.02415 0.02005 0.08616 0.02078 0.05379 60 4YZ 0.04531 0.03262 -0.01018 -0.15706 0.05187 61 5 H 1S 0.32719 -0.04868 -0.24691 0.10240 -0.09579 62 2S 0.34120 -0.13323 -0.31232 -0.04223 -0.22975 63 6 H 1S -0.33162 -0.00486 0.24622 0.10401 -0.10062 64 2S -0.35685 -0.08663 0.31163 -0.03980 -0.23768 65 7 C 1S 0.00065 0.00534 0.00347 -0.00486 -0.00765 66 2S -0.64501 -0.19043 0.03150 0.08308 -0.15596 67 2PX 0.13110 0.15164 0.01369 -0.00835 0.10433 68 2PY -0.11507 0.07120 0.10899 -0.05911 0.10892 69 2PZ -0.11448 0.08136 -0.10812 0.10850 0.01714 70 3S 2.49425 0.49248 -1.10801 -0.17234 0.06349 71 3PX 0.74808 -0.10913 -0.24232 0.15964 -0.59866 72 3PY 1.07701 -0.29226 -0.82441 0.36943 -0.27541 73 3PZ 0.91705 -0.01770 0.32604 -0.00143 -0.38390 74 4XX 0.02131 0.05932 -0.02417 -0.12602 -0.16215 75 4YY -0.00551 -0.03735 -0.00783 0.00591 0.04622 76 4ZZ 0.01297 -0.01643 0.00630 0.09187 0.03161 77 4XY 0.00739 -0.11153 -0.03060 -0.13420 -0.04360 78 4XZ -0.01590 -0.05891 -0.03795 -0.00479 0.01916 79 4YZ 0.00387 0.00706 0.04753 0.05586 -0.03208 80 8 H 1S 0.18806 0.05171 0.10638 0.20053 -0.08757 81 2S 0.18219 -0.27026 -0.07181 -0.08920 -0.34437 82 9 C 1S 0.00013 0.00544 -0.00343 -0.00488 -0.00753 83 2S 0.61439 -0.27699 -0.03438 0.08317 -0.15209 84 2PX -0.10991 0.16862 -0.01205 -0.00816 0.10191 85 2PY -0.12407 -0.05580 0.10805 0.05920 -0.10897 86 2PZ 0.12457 0.06392 0.10858 0.10939 0.01660 87 3S -2.40527 0.81856 1.11292 -0.17025 0.05927 88 3PX -0.75585 -0.00891 0.23936 0.15758 -0.58353 89 3PY 1.11044 0.14935 -0.82199 -0.37133 0.27842 90 3PZ -0.90926 0.10861 -0.32808 -0.00627 -0.37397 91 4XX -0.01278 0.06161 0.02492 -0.12559 -0.16237 92 4YY 0.00051 -0.03791 0.00737 0.00603 0.04618 93 4ZZ -0.01534 -0.01454 -0.00653 0.09129 0.03252 94 4XY 0.02245 0.10973 -0.03106 0.13428 0.04382 95 4XZ 0.00782 -0.06070 0.03765 -0.00455 0.01992 96 4YZ 0.00289 -0.00784 0.04795 -0.05578 0.03168 97 10 H 1S -0.17954 0.07731 -0.10658 0.19903 -0.08474 98 2S -0.21708 -0.24416 0.06976 -0.08969 -0.34150 99 11 H 1S -0.05513 0.03623 -0.55221 -0.08764 0.21625 100 2S -0.21170 -0.23766 -0.81268 -0.22176 0.25366 101 12 H 1S 0.05976 0.02445 0.55309 -0.08596 0.21680 102 2S 0.17826 -0.26991 0.81261 -0.21946 0.25488 103 13 C 1S 0.03456 -0.00947 -0.00844 -0.04776 -0.03658 104 2S 0.44031 -0.25612 -0.03749 -0.92845 -0.49240 105 2PX -0.06344 0.05413 -0.01364 -0.10694 0.20140 106 2PY -0.01676 0.02829 -0.03874 0.05299 -0.01849 107 2PZ 0.12224 0.05040 -0.14606 0.06663 0.04076 108 3S -1.61012 0.22699 1.17392 2.57462 1.41558 109 3PX 0.32690 -0.30813 -0.32012 0.04986 -0.32602 110 3PY -0.17246 -0.06964 -1.04054 0.36465 0.50480 111 3PZ -0.56779 -0.01291 0.28034 -0.64291 -0.02931 112 4XX -0.00191 0.01768 0.01014 -0.01363 -0.09746 113 4YY 0.01672 0.00116 0.02390 -0.08377 -0.04183 114 4ZZ 0.04727 -0.05429 -0.03008 -0.04561 0.05056 115 4XY 0.00274 0.02085 -0.01064 -0.06077 0.11271 116 4XZ -0.06157 -0.07620 0.01910 0.00198 0.01136 117 4YZ -0.03124 -0.04209 -0.07329 -0.09496 0.05725 118 14 H 1S 0.06129 -0.04873 0.11291 -0.15479 -0.16301 119 2S 0.41742 0.23298 0.06223 -0.36029 -0.07277 120 15 H 1S 0.26541 -0.06948 -0.03841 -0.15732 -0.17517 121 2S 0.42876 -0.17159 -0.08702 -0.14186 -0.38673 122 16 C 1S -0.03545 -0.00469 0.00853 -0.04785 -0.03655 123 2S -0.46984 -0.19362 0.03904 -0.92997 -0.49067 124 2PX 0.07006 0.04481 0.01444 -0.10644 0.20005 125 2PY -0.02020 -0.02554 -0.03907 -0.05317 0.01805 126 2PZ -0.11430 0.06545 0.14651 0.06673 0.04101 127 3S 1.62101 0.01308 -1.18205 2.57811 1.41116 128 3PX -0.36541 -0.26312 0.31733 0.04803 -0.31730 129 3PY -0.16051 0.09908 -1.03878 -0.36511 -0.50846 130 3PZ 0.56184 -0.08868 -0.28072 -0.64336 -0.03484 131 4XX 0.00449 0.01720 -0.01009 -0.01365 -0.09780 132 4YY -0.01614 0.00347 -0.02332 -0.08426 -0.04144 133 4ZZ -0.05449 -0.04721 0.02974 -0.04532 0.05070 134 4XY -0.00019 -0.02086 -0.01113 0.06071 -0.11252 135 4XZ 0.05064 -0.08373 -0.01984 0.00240 0.01033 136 4YZ -0.02529 0.04664 -0.07349 0.09462 -0.05752 137 17 H 1S -0.06689 -0.03880 -0.11308 -0.15548 -0.16483 138 2S -0.38166 0.28818 -0.05877 -0.36084 -0.07328 139 18 H 1S -0.27197 -0.03289 0.03837 -0.15789 -0.17344 140 2S -0.44759 -0.11189 0.08683 -0.14287 -0.38370 141 19 O 1S 0.00540 0.01146 -0.00112 0.00903 0.00333 142 2S 0.18182 0.24053 0.02555 0.09599 -0.11911 143 2PX 0.08183 -0.40643 -0.14688 0.04274 0.23835 144 2PY -0.07815 0.11674 -0.03538 -0.20942 0.05133 145 2PZ 0.24949 0.16130 -0.11686 0.06976 0.13319 146 3S 0.04361 -0.56597 0.07687 -0.14300 -0.03740 147 3PX -0.48241 0.82800 0.30163 -0.16080 -0.66851 148 3PY 0.07828 -0.22024 0.10176 0.42704 0.03500 149 3PZ -0.61833 -0.19980 0.33091 -0.06759 -0.46176 150 4XX 0.05284 0.09242 0.01609 0.08112 0.04948 151 4YY 0.09204 -0.05065 0.00513 0.01943 -0.11233 152 4ZZ 0.02581 0.16838 -0.01632 -0.01924 0.00406 153 4XY -0.00718 0.01526 0.01142 -0.03105 -0.02163 154 4XZ 0.08035 0.03595 0.03101 0.03090 -0.04276 155 4YZ -0.02338 -0.07075 0.05026 -0.06132 -0.06771 156 20 O 1S -0.00378 0.01212 0.00110 0.00898 0.00322 157 2S -0.14708 0.26374 -0.02508 0.09484 -0.12086 158 2PX -0.13736 -0.39246 0.14374 0.04292 0.23938 159 2PY -0.09351 -0.10452 -0.03682 0.20852 -0.05083 160 2PZ -0.22516 0.19242 0.11855 0.07000 0.13541 161 3S -0.12137 -0.55606 -0.07700 -0.14181 -0.02903 162 3PX 0.59205 0.75685 -0.29527 -0.16024 -0.67379 163 3PY 0.10707 0.20587 0.10534 -0.42520 -0.03507 164 3PZ 0.58500 -0.27884 -0.33405 -0.06800 -0.46825 165 4XX -0.03970 0.09884 -0.01599 0.08114 0.04886 166 4YY -0.09818 -0.03749 -0.00570 0.01866 -0.11292 167 4ZZ -0.00233 0.17056 0.01717 -0.01946 0.00388 168 4XY -0.00925 -0.01449 0.01102 0.03089 0.02201 169 4XZ -0.07469 0.04689 -0.03089 0.03048 -0.04268 170 4YZ -0.01368 0.07253 0.05066 0.06143 0.06764 171 21 C 1S -0.00036 -0.00409 -0.00003 0.02476 -0.05853 172 2S -0.00464 -0.04856 -0.00046 0.47322 -0.90363 173 2PX -0.00513 -0.07841 0.00032 -0.27463 0.04649 174 2PY 0.04932 -0.00345 0.02978 0.00025 -0.00036 175 2PZ -0.00894 -0.12827 -0.00049 0.02776 0.04697 176 3S -0.00065 -0.04772 -0.00049 -0.43006 2.59705 177 3PX -0.02033 -0.28513 -0.00238 0.42036 -0.21007 178 3PY 0.60603 -0.04067 -0.38453 0.00082 -0.00178 179 3PZ 0.04872 0.68439 0.00350 -0.43822 -0.33695 180 4XX -0.00110 -0.01560 0.00024 -0.02634 -0.03824 181 4YY 0.00447 0.06459 -0.00003 0.10319 0.04396 182 4ZZ -0.00760 -0.10707 -0.00046 0.01126 -0.07022 183 4XY -0.04807 0.00347 0.03786 -0.00017 0.00024 184 4XZ -0.01279 -0.18313 -0.00051 0.02917 -0.01999 185 4YZ -0.06266 0.00446 0.00502 0.00012 0.00053 186 22 H 1S 0.01575 0.22825 0.00080 0.07461 -0.25265 187 2S 0.00169 0.02535 0.00105 -0.25012 -0.38267 188 23 H 1S -0.00140 -0.01540 -0.00032 0.07423 -0.26872 189 2S -0.02904 -0.40474 -0.00222 0.46404 -0.14085 116 117 118 119 120 V V V V V Eigenvalues -- 1.29236 1.37841 1.37961 1.42830 1.44446 1 1 C 1S 0.03284 -0.00049 0.02303 0.00374 -0.00106 2 2S 0.56697 -0.02977 0.42836 0.02342 -0.19566 3 2PX -0.02502 -0.04511 0.02871 -0.01085 -0.01640 4 2PY -0.05769 0.01476 -0.04727 -0.02495 -0.13668 5 2PZ -0.18465 -0.00121 0.11546 -0.05492 -0.11341 6 3S -2.38811 0.03229 -1.95047 -0.48340 -0.39711 7 3PX 0.62569 0.08177 -0.93851 -0.18562 0.41632 8 3PY 0.01660 -0.01201 -0.27259 0.20896 0.94316 9 3PZ 1.27059 0.00475 -0.75052 -0.08395 0.59748 10 4XX 0.05751 0.16782 0.08755 -0.01592 -0.20410 11 4YY 0.00903 -0.01801 0.00550 0.04825 -0.03760 12 4ZZ 0.00760 -0.15334 -0.05565 -0.05603 0.21998 13 4XY 0.07981 -0.03330 -0.01708 -0.00087 0.03573 14 4XZ 0.04912 -0.02569 0.01063 0.08400 -0.01905 15 4YZ 0.02806 0.05077 0.02562 0.05565 -0.08832 16 2 C 1S 0.01321 0.00245 -0.00267 -0.04326 0.01640 17 2S -0.13319 0.04853 -0.08359 -0.47628 0.25456 18 2PX 0.06045 0.02548 -0.01670 -0.04385 0.06610 19 2PY -0.17633 0.06411 -0.00343 -0.01792 0.13786 20 2PZ 0.11636 0.00037 0.04884 0.00040 0.02277 21 3S -0.39486 0.13600 0.96405 1.50187 -0.70417 22 3PX -0.67325 -0.09782 -0.05773 0.10770 -0.50896 23 3PY 0.37309 0.05834 0.22176 -0.04454 -1.02977 24 3PZ -0.31047 0.22190 -0.72175 -0.13396 -0.63463 25 4XX 0.00818 -0.11902 -0.07572 -0.01422 0.21111 26 4YY 0.05613 -0.00538 -0.01566 0.04165 -0.05572 27 4ZZ -0.03969 0.11586 0.07533 -0.09484 -0.14056 28 4XY 0.06925 0.08672 -0.01828 0.08764 0.05267 29 4XZ -0.01202 0.02080 -0.01353 0.12488 0.13171 30 4YZ -0.06204 -0.10867 -0.03432 -0.04886 0.14597 31 3 C 1S -0.01326 0.00221 0.00280 -0.04328 0.01649 32 2S 0.13411 0.04454 0.08514 -0.47576 0.25466 33 2PX -0.06157 0.02470 0.01679 -0.04339 0.06408 34 2PY -0.17739 -0.06450 -0.00336 0.01795 -0.13871 35 2PZ -0.11693 0.00077 -0.04928 0.00000 0.02226 36 3S 0.38925 0.15846 -0.96799 1.49977 -0.70592 37 3PX 0.67852 -0.09778 0.05915 0.10739 -0.50227 38 3PY 0.38495 -0.06168 0.21567 0.04427 1.03468 39 3PZ 0.31232 0.21610 0.72723 -0.13101 -0.62947 40 4XX -0.00821 -0.11973 0.07422 -0.01453 0.21025 41 4YY -0.05677 -0.00610 0.01586 0.04169 -0.05536 42 4ZZ 0.04050 0.11684 -0.07382 -0.09457 -0.14000 43 4XY 0.06883 -0.08660 -0.01846 -0.08773 -0.05356 44 4XZ 0.01177 0.02073 0.01271 0.12480 0.13171 45 4YZ -0.06193 0.10915 -0.03300 0.04905 -0.14438 46 4 C 1S -0.03308 -0.00026 -0.02308 0.00371 -0.00091 47 2S -0.57301 -0.02503 -0.42851 0.02262 -0.19360 48 2PX 0.02391 -0.04484 -0.02908 -0.01104 -0.01644 49 2PY -0.05682 -0.01441 -0.04781 0.02496 0.13646 50 2PZ 0.18358 0.00004 -0.11514 -0.05524 -0.11322 51 3S 2.40014 0.00905 1.95550 -0.48050 -0.40269 52 3PX -0.61770 0.07022 0.93845 -0.18336 0.41469 53 3PY 0.01474 0.01477 -0.27001 -0.20809 -0.93692 54 3PZ -1.26351 -0.00581 0.74878 -0.08240 0.59714 55 4XX -0.05740 0.16866 -0.08580 -0.01597 -0.20280 56 4YY -0.01035 -0.01786 -0.00578 0.04834 -0.03786 57 4ZZ -0.00685 -0.15405 0.05422 -0.05617 0.21889 58 4XY 0.08098 0.03325 -0.01681 0.00080 -0.03550 59 4XZ -0.04943 -0.02573 -0.01100 0.08392 -0.01855 60 4YZ 0.02712 -0.05063 0.02543 -0.05552 0.08790 61 5 H 1S 0.46787 0.01599 -0.08872 -0.01298 0.32075 62 2S 0.79340 0.03277 -0.23124 -0.00225 0.45494 63 6 H 1S -0.46599 0.01481 0.08759 -0.01277 0.32050 64 2S -0.79050 0.02970 0.22996 -0.00156 0.45425 65 7 C 1S -0.01407 -0.01350 -0.02235 0.03412 -0.02512 66 2S -0.35728 -0.26414 -0.34990 0.59340 -0.32739 67 2PX 0.20009 0.03584 0.01058 -0.10874 0.07056 68 2PY 0.00491 -0.01520 0.00171 0.02274 -0.06384 69 2PZ 0.05124 -0.13162 -0.09290 0.16234 -0.04911 70 3S 0.43689 0.34320 1.71195 -1.40116 0.71656 71 3PX -1.34430 0.10586 0.01907 -0.10565 0.07128 72 3PY 0.07669 0.02982 1.93313 0.27082 0.02536 73 3PZ -0.81937 0.27658 0.17511 -0.58307 0.34431 74 4XX 0.03521 0.05050 -0.18761 0.20769 -0.01298 75 4YY -0.01205 -0.00928 0.01618 0.09546 -0.05010 76 4ZZ -0.08988 -0.07848 0.13559 -0.30662 0.03982 77 4XY -0.00034 -0.26258 0.03210 0.06192 -0.16996 78 4XZ -0.05205 -0.14743 -0.06095 0.03816 -0.00414 79 4YZ -0.02912 0.13721 0.00056 0.10613 0.03178 80 8 H 1S -0.27043 0.00887 0.17917 0.07269 -0.03112 81 2S -0.27520 0.12136 0.29397 0.06765 0.03775 82 9 C 1S 0.01412 -0.01353 0.02222 0.03421 -0.02501 83 2S 0.35960 -0.26590 0.34752 0.59469 -0.32586 84 2PX -0.20148 0.03588 -0.01041 -0.10863 0.07060 85 2PY 0.00644 0.01565 0.00155 -0.02312 0.06422 86 2PZ -0.05135 -0.13217 0.09187 0.16247 -0.04951 87 3S -0.43860 0.35386 -1.70695 -1.40981 0.71034 88 3PX 1.35117 0.10861 -0.01691 -0.10708 0.06485 89 3PY 0.07055 -0.04469 1.93435 -0.26119 -0.03353 90 3PZ 0.82419 0.27766 -0.16878 -0.58560 0.34917 91 4XX -0.03399 0.04973 0.18805 0.20774 -0.01163 92 4YY 0.01166 -0.00885 -0.01636 0.09581 -0.04993 93 4ZZ 0.08989 -0.07809 -0.13595 -0.30711 0.03831 94 4XY -0.00043 0.26261 0.03326 -0.06191 0.16976 95 4XZ 0.05184 -0.14750 0.05989 0.03820 -0.00426 96 4YZ -0.02971 -0.13699 -0.00022 -0.10515 -0.03331 97 10 H 1S 0.27158 0.01045 -0.17920 0.07196 -0.02902 98 2S 0.27910 0.12393 -0.29321 0.06577 0.04208 99 11 H 1S -0.10477 0.10996 0.05179 -0.21142 -0.08886 100 2S -0.18897 -0.03241 -0.04154 -0.18977 -0.35175 101 12 H 1S 0.10200 0.11107 -0.04975 -0.21175 -0.08869 102 2S 0.18526 -0.03110 0.04343 -0.19014 -0.35019 103 13 C 1S -0.00881 0.02253 0.02593 -0.00541 -0.00170 104 2S -0.22719 0.31578 0.32932 -0.24934 0.18700 105 2PX 0.13656 0.12312 -0.18755 -0.10368 -0.09884 106 2PY -0.02384 -0.08115 0.04408 0.06148 -0.04238 107 2PZ -0.04198 -0.15377 0.04188 0.14917 -0.14456 108 3S 0.72838 -0.60760 -1.24884 0.03889 0.59836 109 3PX -0.93858 -0.21471 1.00538 0.32423 0.17009 110 3PY -0.55754 -0.03174 0.04003 -0.17096 0.19719 111 3PZ 0.54775 0.31637 -0.27745 -0.10505 -0.22820 112 4XX 0.02007 0.04657 -0.01884 -0.06078 -0.13095 113 4YY -0.00497 0.03391 0.00063 -0.01478 -0.00906 114 4ZZ -0.04116 -0.04729 0.06681 0.06217 0.14966 115 4XY 0.01351 -0.00404 0.03745 0.15858 0.23664 116 4XZ 0.09377 -0.02765 -0.09760 -0.12239 -0.14455 117 4YZ -0.02182 -0.14181 0.01352 0.01620 -0.09495 118 14 H 1S 0.16586 0.13606 -0.06047 -0.01123 -0.04210 119 2S 0.05641 0.11208 -0.09487 -0.23276 -0.06289 120 15 H 1S -0.19512 0.13750 0.22562 -0.01195 0.03214 121 2S -0.32482 -0.19250 0.44490 0.16834 0.05388 122 16 C 1S 0.00903 0.02265 -0.02577 -0.00547 -0.00158 123 2S 0.22977 0.31750 -0.32742 -0.25013 0.18846 124 2PX -0.13913 0.12166 0.18878 -0.10331 -0.09870 125 2PY -0.02417 0.08103 0.04466 -0.06155 0.04246 126 2PZ 0.04157 -0.15352 -0.04292 0.14895 -0.14424 127 3S -0.73365 -0.61190 1.24320 0.04250 0.59300 128 3PX 0.94138 -0.20581 -1.00753 0.32097 0.17202 129 3PY -0.55346 0.02912 0.04031 0.17065 -0.20261 130 3PZ -0.55159 0.31224 0.28120 -0.10420 -0.23070 131 4XX -0.01942 0.04607 0.02006 -0.06108 -0.13175 132 4YY 0.00523 0.03343 -0.00044 -0.01452 -0.00926 133 4ZZ 0.04079 -0.04598 -0.06798 0.06214 0.15069 134 4XY 0.01466 0.00380 0.03859 -0.15832 -0.23642 135 4XZ -0.09407 -0.02818 0.09810 -0.12234 -0.14453 136 4YZ -0.02074 0.14162 0.01442 -0.01624 0.09421 137 17 H 1S -0.16488 0.13486 0.06151 -0.01085 -0.04250 138 2S -0.05640 0.11027 0.09580 -0.23259 -0.06339 139 18 H 1S 0.19648 0.13923 -0.22479 -0.01286 0.03296 140 2S 0.32859 -0.18929 -0.44680 0.16712 0.05431 141 19 O 1S 0.00718 0.01886 -0.00571 -0.01744 0.01056 142 2S 0.12016 0.13888 0.01735 -0.16094 0.07111 143 2PX -0.10419 0.16668 -0.32919 0.05466 0.01610 144 2PY 0.08241 0.03199 0.13010 -0.05038 0.01256 145 2PZ -0.21462 -0.13318 -0.12982 0.08087 -0.02167 146 3S -0.62445 -0.74454 0.23678 0.68697 -0.32818 147 3PX 0.47018 -0.34237 0.91737 -0.47903 0.16066 148 3PY -0.13694 0.11354 -0.54000 0.10390 0.01745 149 3PZ 0.57933 0.26770 0.53819 -0.27963 0.20473 150 4XX 0.07833 0.00514 -0.10257 -0.25017 0.03103 151 4YY 0.01735 -0.06477 -0.07657 -0.00712 0.00198 152 4ZZ -0.00349 0.22139 0.17287 0.08789 0.03359 153 4XY 0.03065 -0.13742 0.10066 -0.06022 -0.00239 154 4XZ -0.01004 0.02115 0.10497 0.07062 0.02046 155 4YZ 0.03252 0.03478 0.00663 0.13678 -0.03121 156 20 O 1S -0.00719 0.01879 0.00585 -0.01736 0.01077 157 2S -0.11872 0.13793 -0.01602 -0.15996 0.07452 158 2PX 0.10130 0.16483 0.32994 0.05555 0.01658 159 2PY 0.08266 -0.03304 0.12943 0.05081 -0.01197 160 2PZ 0.21402 -0.13385 0.12868 0.08154 -0.02422 161 3S 0.62471 -0.74068 -0.24266 0.68323 -0.33797 162 3PX -0.46224 -0.33699 -0.91850 -0.48158 0.16123 163 3PY -0.13549 -0.10936 -0.53880 -0.10578 -0.01856 164 3PZ -0.57583 0.27020 -0.53627 -0.28182 0.21263 165 4XX -0.07844 0.00437 0.10292 -0.25016 0.03575 166 4YY -0.01643 -0.06570 0.07627 -0.00601 0.00267 167 4ZZ 0.00347 0.22230 -0.17147 0.08762 0.03091 168 4XY 0.03034 0.13655 0.10168 0.06043 0.00518 169 4XZ 0.01054 0.02169 -0.10457 0.07051 0.02054 170 4YZ 0.03217 -0.03513 0.00690 -0.13683 0.02803 171 21 C 1S 0.00034 -0.01558 -0.00002 -0.02484 0.02015 172 2S 0.00525 -0.39607 -0.00082 -0.20590 0.21153 173 2PX -0.00052 0.00517 -0.00010 0.02694 -0.03309 174 2PY -0.05663 0.00065 -0.16446 -0.00039 0.00022 175 2PZ -0.00025 0.00009 -0.00014 -0.02570 0.02508 176 3S -0.01457 1.06850 0.00172 0.87821 -0.64255 177 3PX 0.00127 0.16533 0.00038 -0.28747 0.28522 178 3PY -0.41581 0.00304 -0.87859 -0.00166 0.00072 179 3PZ 0.00142 -0.39882 -0.00189 0.01631 -0.18129 180 4XX 0.00030 -0.14216 -0.00049 -0.04642 -0.00871 181 4YY -0.00024 0.08710 -0.00013 -0.01181 0.02559 182 4ZZ 0.00032 0.04716 0.00059 0.04190 0.00772 183 4XY 0.07231 0.00032 -0.02027 0.00025 -0.00295 184 4XZ 0.00011 -0.08070 -0.00019 0.07003 -0.02171 185 4YZ 0.03542 -0.00087 0.25669 0.00000 0.00336 186 22 H 1S 0.00153 -0.16370 -0.00030 -0.04075 -0.00182 187 2S 0.00177 -0.22780 -0.00057 0.05821 -0.04871 188 23 H 1S 0.00142 0.01994 0.00023 -0.14611 0.11464 189 2S 0.00120 -0.08560 -0.00014 -0.13254 0.19657 121 122 123 124 125 V V V V V Eigenvalues -- 1.45101 1.48262 1.50280 1.51874 1.53107 1 1 C 1S 0.00634 0.00081 -0.04015 0.00242 -0.00469 2 2S 0.07313 0.18120 -0.70775 0.11430 -0.22876 3 2PX -0.00675 0.10162 -0.02661 0.06469 -0.20587 4 2PY 0.01944 0.05462 0.02101 0.02539 -0.04892 5 2PZ 0.00894 0.06253 -0.13620 0.01013 0.00949 6 3S 0.13866 -0.01375 4.76680 -0.92391 0.03756 7 3PX 0.04030 -0.18399 1.69474 -0.81529 0.27557 8 3PY -0.26268 -0.19488 2.54451 0.30520 0.33402 9 3PZ 0.20536 -0.03264 2.11660 -0.72536 0.24505 10 4XX 0.07052 -0.13342 -0.16612 -0.19730 0.22986 11 4YY -0.00793 0.00947 0.00993 0.02141 -0.07764 12 4ZZ -0.06506 0.10337 0.15106 0.17197 -0.13228 13 4XY -0.01313 0.10360 -0.03726 -0.01055 0.38132 14 4XZ 0.02985 0.02468 0.00981 -0.02065 0.06072 15 4YZ 0.01191 -0.21256 0.03643 -0.04889 -0.26299 16 2 C 1S 0.00573 0.03026 -0.00266 -0.02778 0.00348 17 2S 0.08777 0.30255 0.31180 -0.60346 0.22026 18 2PX -0.07849 0.07330 0.23130 -0.12462 0.01153 19 2PY 0.06571 -0.00264 0.09823 -0.01092 0.01389 20 2PZ -0.03148 -0.01811 0.02247 0.04711 0.00758 21 3S -0.46693 -1.18861 -2.59526 2.13508 -0.83318 22 3PX 0.44268 -0.13792 0.01948 0.04458 -0.15661 23 3PY -0.53369 0.10658 -2.20574 0.37566 -0.43230 24 3PZ 0.04028 -0.40172 -0.63318 -0.56734 -0.67243 25 4XX -0.05890 0.11889 0.02002 0.28004 -0.02012 26 4YY -0.03338 -0.07142 -0.10195 -0.09769 0.05574 27 4ZZ 0.08149 -0.02086 -0.00293 -0.18185 -0.03579 28 4XY -0.03519 -0.20337 -0.11620 -0.00798 0.04527 29 4XZ 0.00357 -0.11491 0.05320 0.00919 0.02273 30 4YZ -0.06816 0.09249 0.21966 0.11539 -0.10072 31 3 C 1S -0.00539 0.03034 0.00258 0.02771 0.00350 32 2S -0.08281 0.30415 -0.31323 0.60223 0.22232 33 2PX 0.07978 0.07312 -0.23189 0.12475 0.01248 34 2PY 0.06354 0.00224 0.09895 -0.01094 -0.01409 35 2PZ 0.03189 -0.01815 -0.02203 -0.04727 0.00748 36 3S 0.45226 -1.19540 2.59751 -2.12889 -0.84329 37 3PX -0.45108 -0.13483 -0.02003 -0.04475 -0.15597 38 3PY -0.51812 -0.10162 -2.20713 0.37248 0.43844 39 3PZ -0.05153 -0.40162 0.62954 0.57084 -0.67101 40 4XX 0.06226 0.11847 -0.02032 -0.28020 -0.02154 41 4YY 0.03270 -0.07132 0.10164 0.09708 0.05562 42 4ZZ -0.08387 -0.02055 0.00362 0.18247 -0.03451 43 4XY -0.03544 0.20332 -0.11554 -0.00734 -0.04500 44 4XZ -0.00210 -0.11473 -0.05392 -0.00899 0.02266 45 4YZ -0.07052 -0.09211 0.22039 0.11475 0.10102 46 4 C 1S -0.00636 0.00078 0.04016 -0.00239 -0.00481 47 2S -0.07564 0.18060 0.70825 -0.11380 -0.23112 48 2PX 0.00681 0.10145 0.02637 -0.06416 -0.20628 49 2PY 0.02132 -0.05483 0.02068 0.02544 0.04925 50 2PZ -0.01041 0.06270 0.13660 -0.01036 0.00940 51 3S -0.14405 -0.00736 -4.76622 0.92194 0.05107 52 3PX -0.03484 -0.18195 -1.69275 0.81482 0.28149 53 3PY -0.27552 0.19571 2.55093 0.30327 -0.33908 54 3PZ -0.19682 -0.03012 -2.11323 0.72467 0.25081 55 4XX -0.07395 -0.13302 0.16682 0.19647 0.22969 56 4YY 0.00739 0.00907 -0.00998 -0.02110 -0.07770 57 4ZZ 0.06867 0.10339 -0.15155 -0.17138 -0.13206 58 4XY -0.01384 -0.10336 -0.03844 -0.00940 -0.38171 59 4XZ -0.03009 0.02491 -0.00969 0.02012 0.06032 60 4YZ 0.01379 0.21216 0.03718 -0.05004 0.26266 61 5 H 1S -0.00232 0.00939 0.40504 -0.05280 0.02456 62 2S -0.02246 -0.11628 0.85511 -0.21254 0.18711 63 6 H 1S 0.00706 0.00927 -0.40574 0.05277 0.02547 64 2S 0.02891 -0.11629 -0.85570 0.21230 0.18943 65 7 C 1S 0.00449 -0.01031 -0.00315 0.01713 -0.00124 66 2S 0.13806 -0.11969 0.39181 -0.05644 0.17186 67 2PX -0.03376 0.07596 -0.16189 0.05657 -0.11773 68 2PY -0.04807 -0.02053 -0.07198 -0.06565 -0.05175 69 2PZ -0.06142 0.00254 0.08909 0.01882 0.05251 70 3S -0.50356 0.33540 -0.91887 1.08379 -0.20586 71 3PX -0.40233 -0.11614 -0.06355 0.63737 0.30850 72 3PY 0.78762 -0.06480 0.26926 1.32139 0.18018 73 3PZ 0.32036 -0.00707 -0.44240 0.39722 0.09196 74 4XX 0.00874 0.18007 -0.10699 0.02446 -0.09389 75 4YY 0.00846 -0.04158 -0.00484 0.00013 0.05781 76 4ZZ -0.03415 -0.13141 0.05372 0.05613 -0.00976 77 4XY 0.01936 -0.11021 0.00425 0.03126 0.06797 78 4XZ -0.02112 -0.01986 0.09545 -0.02857 0.02350 79 4YZ 0.09315 0.13739 0.02062 0.03987 -0.07243 80 8 H 1S 0.18169 -0.06763 -0.00570 0.20971 0.06857 81 2S 0.37248 -0.07308 0.05532 0.33022 0.11806 82 9 C 1S -0.00493 -0.01035 0.00328 -0.01720 -0.00123 83 2S -0.14403 -0.11927 -0.39022 0.05538 0.17361 84 2PX 0.03497 0.07550 0.16162 -0.05629 -0.11834 85 2PY -0.04705 0.02070 -0.07230 -0.06532 0.05172 86 2PZ 0.06064 0.00224 -0.08894 -0.01941 0.05279 87 3S 0.51625 0.33611 0.91534 -1.08209 -0.21455 88 3PX 0.40392 -0.11555 0.06326 -0.63711 0.30686 89 3PY 0.78764 0.06015 0.26894 1.32200 -0.17670 90 3PZ -0.31349 -0.00485 0.44075 -0.39360 0.08953 91 4XX -0.00871 0.17972 0.10699 -0.02513 -0.09402 92 4YY -0.00962 -0.04110 0.00504 -0.00054 0.05760 93 4ZZ 0.03490 -0.13159 -0.05381 -0.05506 -0.00965 94 4XY 0.02218 0.10996 0.00303 0.03239 -0.06787 95 4XZ 0.02114 -0.01988 -0.09538 0.02867 0.02367 96 4YZ 0.09255 -0.13736 0.02120 0.03941 0.07245 97 10 H 1S -0.18223 -0.06686 0.00581 -0.20990 0.06838 98 2S -0.37216 -0.07099 -0.05591 -0.32960 0.11734 99 11 H 1S 0.06457 0.16488 0.28516 0.07226 -0.06615 100 2S 0.15335 0.14348 0.50832 0.10491 -0.07023 101 12 H 1S -0.06537 0.16521 -0.28589 -0.07219 -0.06583 102 2S -0.15831 0.14433 -0.50854 -0.10494 -0.06971 103 13 C 1S 0.02543 -0.03299 0.03125 0.00049 -0.01888 104 2S 0.29889 -0.44004 0.38348 0.03057 -0.27366 105 2PX -0.04764 -0.04692 0.09512 0.03194 -0.03741 106 2PY 0.03444 0.02002 0.02726 -0.03779 0.05823 107 2PZ 0.04116 -0.01275 0.04425 -0.07086 -0.06664 108 3S -1.33080 1.41824 -2.76133 0.33011 1.12890 109 3PX 0.41586 -0.01853 -0.50651 0.27853 -0.01741 110 3PY 0.53596 0.36063 0.39724 -0.07606 0.20982 111 3PZ -0.14646 -0.22133 0.77009 -0.08264 -0.32048 112 4XX -0.01271 0.13139 0.11857 -0.01591 0.04749 113 4YY -0.01571 -0.04520 0.00710 0.01627 0.04337 114 4ZZ 0.05570 -0.11562 -0.09966 0.00053 -0.09933 115 4XY 0.01605 -0.19393 -0.04498 -0.07455 0.01916 116 4XZ -0.04096 0.09539 -0.01800 0.07306 -0.10757 117 4YZ 0.04961 -0.01003 0.02479 -0.02554 -0.17139 118 14 H 1S 0.00577 -0.08989 0.21974 -0.02376 -0.09407 119 2S -0.00517 -0.28963 0.31666 -0.17672 -0.07117 120 15 H 1S 0.12052 -0.17596 -0.05132 0.13799 -0.04243 121 2S 0.19188 -0.08938 -0.06591 -0.02605 -0.05103 122 16 C 1S -0.02554 -0.03288 -0.03131 -0.00030 -0.01883 123 2S -0.29711 -0.43873 -0.38482 -0.02792 -0.27295 124 2PX 0.04625 -0.04741 -0.09503 -0.03169 -0.03737 125 2PY 0.03512 -0.02010 0.02675 -0.03729 -0.05829 126 2PZ -0.04335 -0.01244 -0.04377 0.07082 -0.06651 127 3S 1.34333 1.41085 2.76203 -0.33803 1.12312 128 3PX -0.41342 -0.01584 0.50572 -0.27825 -0.02072 129 3PY 0.53196 -0.36290 0.39925 -0.07506 -0.21046 130 3PZ 0.14360 -0.22245 -0.76995 0.08460 -0.31934 131 4XX 0.01105 0.13179 -0.11827 0.01550 0.04755 132 4YY 0.01530 -0.04555 -0.00688 -0.01614 0.04283 133 4ZZ -0.05358 -0.11556 0.09907 -0.00012 -0.09882 134 4XY 0.01305 0.19344 -0.04431 -0.07460 -0.01924 135 4XZ 0.03923 0.09512 0.01850 -0.07300 -0.10782 136 4YZ 0.05093 0.00989 0.02398 -0.02551 0.17154 137 17 H 1S -0.00666 -0.08991 -0.21981 0.02442 -0.09348 138 2S 0.00389 -0.28997 -0.31654 0.17770 -0.06962 139 18 H 1S -0.12056 -0.17534 0.05092 -0.13715 -0.04320 140 2S -0.19155 -0.08810 0.06603 0.02635 -0.05122 141 19 O 1S 0.01913 0.00223 0.00936 -0.03449 0.01286 142 2S 0.36297 0.00299 0.24155 -0.64289 0.20240 143 2PX -0.04682 0.02234 -0.14063 -0.00291 0.00489 144 2PY -0.04991 -0.02453 -0.01925 0.18696 -0.06069 145 2PZ -0.18110 -0.04510 -0.09993 -0.10556 -0.01495 146 3S -0.93895 -0.00606 -0.68153 1.69401 -0.59947 147 3PX 0.26048 -0.02706 0.47464 0.09454 -0.05745 148 3PY 0.04298 0.04705 -0.00181 -0.72095 0.26671 149 3PZ 0.62509 0.22417 0.31883 0.26629 -0.00574 150 4XX 0.29051 -0.17080 -0.00512 -0.05066 0.11578 151 4YY 0.08787 0.06826 0.05067 -0.33582 0.05697 152 4ZZ -0.09823 0.10158 0.12738 -0.08943 -0.01921 153 4XY -0.17958 -0.04182 -0.01682 -0.08137 -0.02201 154 4XZ 0.06956 0.07459 0.07191 -0.12139 0.02871 155 4YZ 0.21156 0.12230 0.03919 0.05636 -0.03610 156 20 O 1S -0.01894 0.00229 -0.00942 0.03452 0.01298 157 2S -0.36168 0.00435 -0.24187 0.64279 0.20499 158 2PX 0.04711 0.02184 0.14039 0.00332 0.00451 159 2PY -0.05040 0.02486 -0.01941 0.18657 0.06134 160 2PZ 0.18054 -0.04538 0.10005 0.10596 -0.01482 161 3S 0.93296 -0.00860 0.68345 -1.69461 -0.60637 162 3PX -0.25785 -0.02573 -0.47522 -0.09507 -0.05623 163 3PY 0.04370 -0.04753 -0.00081 -0.72033 -0.26878 164 3PZ -0.62127 0.22557 -0.32013 -0.26760 -0.00604 165 4XX -0.29035 -0.17037 0.00509 0.05099 0.11607 166 4YY -0.08807 0.06898 -0.05074 0.33552 0.05782 167 4ZZ 0.09950 0.10138 -0.12762 0.08949 -0.01849 168 4XY -0.17918 0.04216 -0.01686 -0.08158 0.02157 169 4XZ -0.06930 0.07506 -0.07203 0.12107 0.02941 170 4YZ 0.21155 -0.12291 0.03934 0.05725 0.03655 171 21 C 1S 0.00016 0.00766 -0.00005 0.00000 -0.00315 172 2S 0.00173 0.17922 -0.00041 -0.00028 -0.02883 173 2PX -0.00031 -0.04578 0.00002 0.00001 -0.07157 174 2PY -0.03986 0.00002 -0.03315 -0.23412 -0.00022 175 2PZ 0.00021 0.05059 -0.00010 -0.00021 -0.02313 176 3S -0.00515 -0.44445 0.00146 0.00036 0.50121 177 3PX 0.00224 0.17733 -0.00087 -0.00008 -0.02470 178 3PY -0.19380 0.00060 -0.25748 -0.60448 -0.00029 179 3PZ -0.00192 -0.33729 0.00026 -0.00057 -0.09566 180 4XX 0.00015 -0.05727 0.00004 0.00023 -0.02677 181 4YY 0.00053 -0.02442 -0.00016 -0.00004 0.05935 182 4ZZ -0.00049 0.08093 0.00006 -0.00013 -0.02430 183 4XY 0.36620 -0.00039 -0.01649 0.15457 0.00035 184 4XZ 0.00013 0.08847 0.00006 0.00001 0.01457 185 4YZ -0.37788 0.00010 0.08067 -0.04383 -0.00022 186 22 H 1S 0.00000 0.02539 0.00004 -0.00019 -0.00204 187 2S -0.00043 -0.03314 0.00015 -0.00012 -0.10393 188 23 H 1S 0.00092 0.03958 -0.00029 0.00008 -0.01993 189 2S 0.00178 0.32765 -0.00042 -0.00017 -0.03006 126 127 128 129 130 V V V V V Eigenvalues -- 1.62210 1.64706 1.66559 1.71387 1.73663 1 1 C 1S 0.02302 0.00444 -0.03624 0.00612 0.00573 2 2S 0.34219 -0.04122 -0.72582 0.03654 0.02222 3 2PX 0.04872 -0.09289 -0.16345 -0.00171 0.00181 4 2PY -0.02599 -0.05673 0.00870 0.07181 -0.03061 5 2PZ 0.00893 -0.03783 -0.02375 -0.05376 -0.03539 6 3S -1.71959 -0.47624 3.45083 -0.19887 -0.36228 7 3PX -0.54493 -0.13039 1.59327 -0.18022 -0.18858 8 3PY -0.75027 0.34449 1.45800 -0.15624 0.03346 9 3PZ -0.57882 -0.01121 1.56106 -0.06731 -0.07515 10 4XX -0.02007 -0.01190 0.19804 -0.14561 -0.16350 11 4YY -0.01036 0.01862 0.00526 -0.05457 0.06496 12 4ZZ 0.04246 0.02006 -0.17464 0.22398 0.11182 13 4XY 0.01115 0.18563 -0.01037 -0.08083 0.03098 14 4XZ 0.03289 0.08785 -0.11150 -0.02200 -0.00182 15 4YZ -0.02419 -0.00167 0.09545 0.03696 0.02953 16 2 C 1S 0.01986 -0.07339 -0.01060 -0.01494 0.00959 17 2S 0.21570 -0.81351 -0.22133 -0.18627 -0.03225 18 2PX 0.00261 -0.09410 -0.04068 -0.00385 0.00887 19 2PY -0.01429 0.03836 -0.02711 0.01740 -0.07614 20 2PZ -0.03665 0.02041 0.12626 0.06327 -0.10558 21 3S -0.13583 2.79328 -1.18200 0.82815 -0.03586 22 3PX -0.38328 0.61336 0.38728 0.18987 -0.13695 23 3PY 0.45922 -0.37339 -0.91014 0.34831 0.53498 24 3PZ 0.09112 -0.09307 -0.17198 -0.06402 -0.20848 25 4XX 0.03578 -0.02087 -0.18913 0.11986 0.06894 26 4YY 0.03576 -0.05621 -0.00950 -0.07091 -0.04307 27 4ZZ -0.05518 -0.00128 0.18635 -0.01239 0.01367 28 4XY -0.08671 -0.15767 0.21016 -0.05402 0.06411 29 4XZ -0.00747 -0.05504 0.00589 -0.11067 -0.00155 30 4YZ 0.05952 0.12467 -0.15301 -0.10037 0.08712 31 3 C 1S -0.01975 -0.07339 0.01119 -0.01486 0.00967 32 2S -0.21485 -0.81222 0.22785 -0.18575 -0.03143 33 2PX -0.00252 -0.09370 0.04133 -0.00396 0.00950 34 2PY -0.01429 -0.03888 -0.02689 -0.01751 0.07555 35 2PZ 0.03664 0.01965 -0.12620 0.06306 -0.10422 36 3S 0.13283 2.79992 1.15912 0.82396 -0.03342 37 3PX 0.38362 0.61295 -0.39297 0.18971 -0.13359 38 3PY 0.45830 0.37175 -0.91051 -0.34683 -0.53203 39 3PZ -0.09077 -0.09281 0.17101 -0.06616 -0.20353 40 4XX -0.03563 -0.01910 0.18984 0.12016 0.06935 41 4YY -0.03578 -0.05630 0.01000 -0.07142 -0.04266 42 4ZZ 0.05547 -0.00310 -0.18704 -0.01207 0.01375 43 4XY -0.08706 0.15901 0.20890 0.05418 -0.06469 44 4XZ 0.00715 -0.05444 -0.00539 -0.11068 -0.00379 45 4YZ 0.05962 -0.12614 -0.15171 0.10037 -0.08806 46 4 C 1S -0.02302 0.00458 0.03621 0.00612 0.00560 47 2S -0.34184 -0.03774 0.72619 0.03647 0.02106 48 2PX -0.04836 -0.09178 0.16409 -0.00172 0.00238 49 2PY -0.02598 0.05669 0.00810 -0.07174 0.03089 50 2PZ -0.00884 -0.03774 0.02409 -0.05384 -0.03511 51 3S 1.71995 -0.48945 -3.44670 -0.19738 -0.35237 52 3PX 0.54385 -0.13906 -1.59003 -0.18003 -0.18339 53 3PY -0.75115 -0.33959 1.46422 0.15638 -0.03434 54 3PZ 0.57740 -0.01893 -1.55764 -0.06648 -0.07034 55 4XX 0.01972 -0.01397 -0.19764 -0.14566 -0.16394 56 4YY 0.01054 0.01907 -0.00594 -0.05464 0.06514 57 4ZZ -0.04233 0.02148 0.17479 0.22412 0.11249 58 4XY 0.01176 -0.18563 -0.00917 0.08105 -0.03108 59 4XZ -0.03319 0.08831 0.11107 -0.02181 -0.00274 60 4YZ -0.02435 0.00222 0.09549 -0.03746 -0.02944 61 5 H 1S -0.11156 -0.04475 0.30947 -0.03853 -0.03781 62 2S -0.20480 0.07719 0.65276 -0.06281 -0.00642 63 6 H 1S 0.11161 -0.04627 -0.30883 -0.03860 -0.03693 64 2S 0.20450 0.07401 -0.65288 -0.06288 -0.00478 65 7 C 1S -0.02647 0.04663 0.01447 0.02801 0.02160 66 2S -0.35835 0.64683 0.17317 0.15684 0.17281 67 2PX 0.14600 -0.03078 -0.05263 0.05896 -0.04172 68 2PY 0.07317 -0.05866 0.00341 -0.09892 0.02503 69 2PZ -0.02768 -0.00634 -0.03671 0.02482 0.04260 70 3S 0.94483 -2.05723 0.16525 -0.90475 -1.03038 71 3PX -0.59078 0.03072 1.12680 0.00460 -0.23642 72 3PY -0.77705 0.82515 0.11767 0.67839 0.44185 73 3PZ -0.48728 -0.37123 0.77772 0.03180 -0.13646 74 4XX -0.27104 -0.14390 -0.05592 0.03493 0.08847 75 4YY -0.01416 0.00546 0.00996 0.00632 -0.03601 76 4ZZ 0.24881 0.16745 0.10289 0.02020 0.00372 77 4XY -0.06826 -0.17288 -0.07565 0.14741 0.24646 78 4XZ 0.08146 -0.06185 0.02161 -0.11779 -0.18749 79 4YZ -0.14450 0.20189 0.05595 -0.00398 -0.09958 80 8 H 1S -0.35635 0.15094 0.12901 0.21313 0.23187 81 2S -0.55068 0.35711 0.30159 0.27224 0.18200 82 9 C 1S 0.02653 0.04657 -0.01486 0.02812 0.02160 83 2S 0.35901 0.64572 -0.17838 0.15774 0.17236 84 2PX -0.14593 -0.03028 0.05301 0.05912 -0.04151 85 2PY 0.07272 0.05886 0.00321 0.09893 -0.02440 86 2PZ 0.02784 -0.00605 0.03676 0.02512 0.04173 87 3S -0.94523 -2.05624 -0.14916 -0.91065 -1.02750 88 3PX 0.58945 0.02510 -1.12738 0.00291 -0.23489 89 3PY -0.77684 -0.82730 0.12531 -0.67500 -0.44642 90 3PZ 0.48519 -0.37612 -0.77461 0.02878 -0.13127 91 4XX 0.27135 -0.14288 0.05647 0.03489 0.08773 92 4YY 0.01470 0.00603 -0.01004 0.00631 -0.03634 93 4ZZ -0.24949 0.16554 -0.10371 0.02036 0.00518 94 4XY -0.06913 0.17225 -0.07620 -0.14704 -0.24699 95 4XZ -0.08179 -0.06174 -0.02118 -0.11812 -0.18868 96 4YZ -0.14396 -0.20178 0.05716 0.00398 0.09967 97 10 H 1S 0.35609 0.15056 -0.13027 0.21292 0.23283 98 2S 0.54993 0.35636 -0.30413 0.27112 0.18565 99 11 H 1S -0.08634 -0.45693 0.03491 0.04388 0.13143 100 2S -0.19408 -0.45636 0.29105 0.05943 0.29239 101 12 H 1S 0.08699 -0.45628 -0.03159 0.04364 0.13214 102 2S 0.19493 -0.45696 -0.28867 0.05962 0.29374 103 13 C 1S 0.00194 0.02251 0.00214 0.01647 -0.00952 104 2S -0.04972 0.26937 0.11495 0.23799 -0.04201 105 2PX -0.03509 0.02795 0.07508 0.02943 -0.01333 106 2PY 0.00406 -0.00154 -0.00436 0.03011 -0.09443 107 2PZ -0.01552 0.03250 -0.04331 -0.09003 -0.03526 108 3S 0.29493 -1.17835 -0.75359 -0.61092 0.36187 109 3PX 0.03361 0.01551 -0.24352 -0.10270 0.08646 110 3PY -0.22931 -0.42371 0.34595 -0.05508 0.34995 111 3PZ 0.16524 0.24934 0.26100 0.33077 0.02128 112 4XX 0.00795 -0.00836 0.03023 -0.00497 0.11768 113 4YY 0.00459 0.02552 -0.01733 0.19366 -0.08400 114 4ZZ 0.00133 -0.02429 -0.02621 -0.18196 -0.06168 115 4XY 0.01823 -0.02634 0.01195 0.01323 -0.07007 116 4XZ -0.01670 0.14789 0.08370 -0.06259 -0.01833 117 4YZ -0.03899 0.09224 0.07736 0.00670 -0.30227 118 14 H 1S 0.04429 0.09192 0.08961 0.06091 0.01548 119 2S -0.16656 0.09751 -0.00491 0.08110 -0.19540 120 15 H 1S -0.02313 0.17177 -0.00168 0.03561 0.01315 121 2S 0.00949 0.10296 -0.15732 -0.05270 -0.05540 122 16 C 1S -0.00200 0.02247 -0.00233 0.01671 -0.01054 123 2S 0.04888 0.26867 -0.11697 0.24051 -0.05545 124 2PX 0.03496 0.02749 -0.07529 0.02942 -0.01329 125 2PY 0.00384 0.00145 -0.00461 -0.03012 0.09509 126 2PZ 0.01565 0.03276 0.04291 -0.09016 -0.03381 127 3S -0.29263 -1.17549 0.76318 -0.62157 0.40767 128 3PX -0.03367 0.01929 0.24316 -0.10247 0.08451 129 3PY -0.22944 0.42476 0.34338 0.05289 -0.34117 130 3PZ -0.16624 0.24875 -0.26285 0.33271 0.01603 131 4XX -0.00790 -0.00825 -0.03039 -0.00497 0.11744 132 4YY -0.00458 0.02591 0.01698 0.19363 -0.08470 133 4ZZ -0.00140 -0.02477 0.02678 -0.18177 -0.06118 134 4XY 0.01826 0.02653 0.01176 -0.01305 0.06939 135 4XZ 0.01667 0.14729 -0.08492 -0.06270 -0.01939 136 4YZ -0.03932 -0.09192 0.07796 -0.00608 0.30349 137 17 H 1S -0.04459 0.09105 -0.09039 0.06182 0.01239 138 2S 0.16628 0.09715 0.00458 0.08166 -0.19754 139 18 H 1S 0.02276 0.17200 0.00026 0.03626 0.00923 140 2S -0.00943 0.10408 0.15655 -0.05242 -0.05812 141 19 O 1S 0.00258 -0.01753 -0.03091 0.04469 -0.03610 142 2S -0.03236 -0.18541 -0.57465 0.67953 -0.43251 143 2PX 0.06632 0.05644 0.04689 0.06334 0.02755 144 2PY 0.01391 -0.05190 0.07999 -0.17590 -0.06782 145 2PZ 0.09551 0.10006 0.02700 0.04702 0.05948 146 3S -0.08027 0.78989 1.69027 -2.14635 1.55773 147 3PX -0.38615 -0.51850 -0.32297 -0.62400 -0.33152 148 3PY 0.15590 0.15996 -0.31321 1.11731 -0.14522 149 3PZ -0.23733 -0.47737 -0.19044 -0.52606 -0.34514 150 4XX -0.27156 -0.01402 -0.22677 0.13760 -0.08210 151 4YY 0.13561 -0.14467 -0.18122 0.24154 -0.28755 152 4ZZ 0.13629 0.01285 0.01042 0.09940 0.06572 153 4XY -0.16031 0.04268 -0.09747 -0.06655 -0.11519 154 4XZ -0.01982 -0.10990 -0.11577 0.13327 -0.21377 155 4YZ 0.30943 -0.07981 0.12004 -0.09445 -0.02105 156 20 O 1S -0.00263 -0.01739 0.03107 0.04472 -0.03612 157 2S 0.03202 -0.18269 0.57637 0.67938 -0.43180 158 2PX -0.06646 0.05624 -0.04709 0.06363 0.02735 159 2PY 0.01407 0.05206 0.07973 0.17565 0.06835 160 2PZ -0.09548 0.09974 -0.02755 0.04731 0.05992 161 3S 0.08183 0.78207 -1.69753 -2.14722 1.55845 162 3PX 0.38632 -0.51663 0.32612 -0.62476 -0.33111 163 3PY 0.15598 -0.15976 -0.31327 -1.11616 0.14565 164 3PZ 0.23747 -0.47617 0.19339 -0.52796 -0.34465 165 4XX 0.27110 -0.01230 0.22656 0.13753 -0.08176 166 4YY -0.13636 -0.14421 0.18221 0.24124 -0.28816 167 4ZZ -0.13545 0.01256 -0.00987 0.09980 0.06619 168 4XY -0.16068 -0.04336 -0.09742 0.06656 0.11563 169 4XZ 0.01978 -0.10938 0.11679 0.13329 -0.21209 170 4YZ 0.30920 0.08071 0.11979 0.09453 0.02038 171 21 C 1S -0.00001 -0.02568 0.00008 -0.07577 0.01226 172 2S 0.00004 -0.23294 0.00055 -0.99557 0.30306 173 2PX 0.00002 0.01241 -0.00008 -0.05610 -0.03402 174 2PY 0.10933 0.00000 -0.08036 0.00012 0.00014 175 2PZ 0.00019 -0.06878 0.00019 -0.13299 -0.05217 176 3S -0.00041 1.06646 -0.00276 4.34283 -0.74569 177 3PX 0.00023 -0.16585 0.00047 -0.85298 0.21791 178 3PY 0.36090 0.00005 -0.08293 0.00076 -0.00014 179 3PZ 0.00029 0.10631 -0.00083 -0.55341 0.41985 180 4XX -0.00003 0.05724 -0.00025 -0.04210 -0.09741 181 4YY 0.00017 -0.01112 0.00008 0.24217 0.07770 182 4ZZ -0.00020 -0.01868 0.00009 -0.15290 0.01778 183 4XY 0.07828 -0.00006 -0.00003 0.00021 -0.00018 184 4XZ 0.00001 -0.08139 0.00042 0.02225 -0.26624 185 4YZ -0.16076 0.00010 -0.00600 0.00036 0.00034 186 22 H 1S 0.00008 -0.14615 0.00046 -0.32503 0.03962 187 2S -0.00001 -0.04857 -0.00001 -0.32426 0.10006 188 23 H 1S -0.00005 -0.12476 0.00044 -0.26373 -0.06735 189 2S 0.00017 -0.22687 0.00077 -0.47680 0.03023 131 132 133 134 135 V V V V V Eigenvalues -- 1.77197 1.77558 1.79563 1.85594 1.86280 1 1 C 1S 0.01891 -0.00041 0.00095 0.00834 -0.01260 2 2S 0.22494 -0.01775 -0.06769 0.00601 0.08412 3 2PX -0.02538 0.08595 -0.03190 0.02271 0.06477 4 2PY 0.00153 -0.13942 -0.02638 -0.02049 0.08696 5 2PZ -0.01730 0.13901 -0.04266 0.04996 0.07169 6 3S -1.53480 0.24119 -0.06291 -0.13183 1.12911 7 3PX -0.78245 0.31119 -0.26312 -0.04452 0.37724 8 3PY -0.35018 0.45205 -0.22558 0.08720 0.41824 9 3PZ -0.70189 0.30764 -0.31807 -0.02341 0.51300 10 4XX 0.01428 0.06676 -0.10091 -0.01185 0.01196 11 4YY -0.01503 0.10921 0.15931 0.05125 0.12322 12 4ZZ -0.04875 -0.18472 -0.06232 -0.00682 -0.09917 13 4XY -0.03209 0.03087 0.07801 0.01189 -0.03815 14 4XZ 0.11624 -0.24957 0.06165 -0.18942 -0.02536 15 4YZ 0.00727 -0.12305 0.13578 -0.01584 -0.00538 16 2 C 1S 0.00304 0.01191 -0.00701 0.00100 0.01129 17 2S 0.00585 0.15134 -0.42457 -0.02443 -0.04378 18 2PX -0.04233 -0.04697 -0.12661 -0.06839 -0.05407 19 2PY -0.10041 0.13703 -0.11933 0.04503 -0.03169 20 2PZ -0.13760 -0.04251 -0.17102 -0.01584 0.00607 21 3S -0.44408 -0.50438 0.96727 0.03730 -0.58760 22 3PX -0.53370 0.33115 0.12720 0.12001 0.67023 23 3PY 0.42431 -0.97508 0.88777 0.06368 -0.75430 24 3PZ -0.70838 0.01087 0.40143 -0.11107 0.06932 25 4XX -0.00532 0.04062 -0.03540 0.09816 0.00480 26 4YY 0.01331 -0.08783 0.01282 -0.07420 0.13153 27 4ZZ -0.06603 0.07182 0.05437 0.03069 -0.12856 28 4XY -0.07422 0.18435 -0.00308 0.13334 0.32541 29 4XZ 0.17183 -0.00055 0.05085 -0.06280 0.27263 30 4YZ -0.08108 0.14494 0.20894 0.00620 0.15740 31 3 C 1S -0.00312 0.01194 -0.00710 0.00100 -0.01127 32 2S -0.00425 0.15201 -0.42565 -0.02377 0.04512 33 2PX 0.04233 -0.04700 -0.12660 -0.06824 0.05460 34 2PY -0.10191 -0.13720 0.11949 -0.04522 -0.03182 35 2PZ 0.13934 -0.04272 -0.17045 -0.01602 -0.00594 36 3S 0.44139 -0.50615 0.97487 0.03656 0.58398 37 3PX 0.53441 0.33291 0.12822 0.11748 -0.67158 38 3PY 0.43041 0.97637 -0.89005 -0.06554 -0.75008 39 3PZ 0.70775 0.01360 0.40335 -0.11252 -0.07055 40 4XX 0.00517 0.04030 -0.03537 0.09817 -0.00483 41 4YY -0.01270 -0.08719 0.01345 -0.07489 -0.13188 42 4ZZ 0.06533 0.07158 0.05396 0.03133 0.12854 43 4XY -0.07345 -0.18455 0.00346 -0.13217 0.32646 44 4XZ -0.17259 -0.00115 0.04943 -0.06400 -0.27175 45 4YZ -0.07914 -0.14521 -0.20914 -0.00565 0.15722 46 4 C 1S -0.01896 -0.00042 0.00093 0.00840 0.01254 47 2S -0.22521 -0.01805 -0.06803 0.00569 -0.08399 48 2PX 0.02539 0.08612 -0.03179 0.02247 -0.06454 49 2PY 0.00105 0.13909 0.02669 0.02056 0.08715 50 2PZ 0.01746 0.13918 -0.04257 0.04966 -0.07162 51 3S 1.53719 0.24395 -0.06300 -0.13545 -1.12724 52 3PX 0.78463 0.31228 -0.26266 -0.04584 -0.37593 53 3PY -0.35324 -0.45320 0.22814 -0.08564 0.41940 54 3PZ 0.70328 0.30820 -0.31817 -0.02469 -0.51116 55 4XX -0.01254 0.06668 -0.10121 -0.01213 -0.01196 56 4YY 0.01369 0.10889 0.15969 0.05076 -0.12362 57 4ZZ 0.04834 -0.18429 -0.06236 -0.00623 0.09941 58 4XY -0.03114 -0.03041 -0.07804 -0.01147 -0.03823 59 4XZ -0.11661 -0.24960 0.06104 -0.18932 0.02604 60 4YZ 0.00764 0.12387 -0.13542 0.01616 -0.00572 61 5 H 1S -0.14468 0.32840 -0.20664 0.11311 0.13475 62 2S -0.26671 0.17032 -0.14676 -0.01080 0.19499 63 6 H 1S 0.14570 0.32859 -0.20688 0.11277 -0.13496 64 2S 0.26754 0.17080 -0.14715 -0.01143 -0.19460 65 7 C 1S 0.00482 -0.00192 0.00639 0.02045 -0.00860 66 2S 0.13297 -0.01431 0.01716 0.32786 -0.12240 67 2PX -0.01777 -0.07183 0.04341 0.14768 0.01820 68 2PY 0.08889 -0.11912 0.01749 -0.02293 0.07432 69 2PZ 0.10312 -0.03910 -0.01512 0.21259 -0.02856 70 3S -0.92438 -0.34495 0.17208 -0.36154 0.78591 71 3PX -0.54609 0.10389 0.08427 -0.06577 -0.07527 72 3PY -0.91992 0.55280 -0.25738 0.00660 0.73923 73 3PZ -0.88513 0.26299 -0.09888 -0.16272 0.28476 74 4XX 0.04222 0.03731 -0.01682 -0.08441 -0.03697 75 4YY 0.01358 0.00440 0.04343 0.12637 0.02982 76 4ZZ -0.11320 -0.05403 -0.04235 -0.05235 0.00708 77 4XY -0.12336 0.14153 -0.05473 -0.20934 -0.07047 78 4XZ 0.08477 -0.05968 0.15358 -0.25016 -0.04739 79 4YZ -0.00200 0.05340 0.00485 -0.28314 -0.06128 80 8 H 1S -0.12028 0.08021 -0.09241 0.28903 0.12992 81 2S -0.55135 0.35009 -0.09740 -0.10347 0.16275 82 9 C 1S -0.00494 -0.00187 0.00638 0.02058 0.00851 83 2S -0.13381 -0.01364 0.01613 0.32929 0.12114 84 2PX 0.01825 -0.07176 0.04357 0.14774 -0.01852 85 2PY 0.08924 0.11923 -0.01675 0.02237 0.07408 86 2PZ -0.10315 -0.03891 -0.01555 0.21292 0.02797 87 3S 0.93092 -0.34863 0.17738 -0.36935 -0.78382 88 3PX 0.54729 0.10229 0.08787 -0.06741 0.07541 89 3PY -0.91917 -0.55187 0.25332 -0.00163 0.74004 90 3PZ 0.88461 0.26129 -0.09479 -0.16511 -0.28265 91 4XX -0.04298 0.03701 -0.01654 -0.08392 0.03723 92 4YY -0.01307 0.00469 0.04319 0.12517 -0.03039 93 4ZZ 0.11319 -0.05395 -0.04215 -0.05151 -0.00646 94 4XY -0.12092 -0.14153 0.05358 0.21032 -0.07117 95 4XZ -0.08436 -0.06008 0.15340 -0.25004 0.04748 96 4YZ -0.00282 -0.05317 -0.00503 0.28363 -0.06280 97 10 H 1S 0.11918 0.08018 -0.09207 0.28892 -0.13117 98 2S 0.55001 0.34985 -0.09503 -0.10476 -0.16251 99 11 H 1S -0.12612 -0.06727 0.08937 0.07476 0.18614 100 2S -0.24527 -0.38075 0.20603 0.02576 0.22291 101 12 H 1S 0.12472 -0.06721 0.08987 0.07362 -0.18701 102 2S 0.24207 -0.38033 0.20642 0.02506 -0.22407 103 13 C 1S 0.11811 -0.00310 0.01134 -0.00635 -0.01910 104 2S 1.49025 -0.00351 0.23623 -0.11665 0.01457 105 2PX 0.01649 0.04650 0.03187 0.01818 -0.12903 106 2PY 0.06192 -0.07647 -0.22614 -0.02142 -0.02888 107 2PZ -0.13148 0.07906 0.07347 0.02118 -0.02329 108 3S -5.13875 0.19552 -0.76357 0.30107 -0.00037 109 3PX 0.06305 -0.30871 0.03958 -0.03560 1.40621 110 3PY 0.89004 -0.05311 0.27196 0.11070 0.15457 111 3PZ 0.62914 -0.20373 0.26638 -0.00322 -0.06380 112 4XX 0.01136 -0.02530 0.12921 0.03983 0.20082 113 4YY -0.02947 -0.21986 -0.19355 -0.02357 0.05300 114 4ZZ 0.06055 0.25659 0.05472 -0.01329 -0.27039 115 4XY -0.04780 -0.08649 -0.08592 -0.00212 -0.21749 116 4XZ 0.13815 0.16273 -0.01432 -0.00469 -0.08115 117 4YZ 0.12337 0.19748 -0.33783 -0.00179 -0.08919 118 14 H 1S 0.37825 0.00285 0.03949 -0.01445 -0.33227 119 2S 0.27054 0.16325 -0.00744 -0.11900 -0.38780 120 15 H 1S 0.42912 -0.09047 0.03043 -0.04424 0.13426 121 2S 0.24913 -0.03445 0.00101 -0.04824 0.33686 122 16 C 1S -0.11807 -0.00319 0.01089 -0.00613 0.01909 123 2S -1.49089 -0.00495 0.23035 -0.11519 -0.01483 124 2PX -0.01655 0.04654 0.03219 0.01874 0.12894 125 2PY 0.05979 0.07627 0.22632 0.02107 -0.02950 126 2PZ 0.13133 0.07946 0.07423 0.02129 0.02310 127 3S 5.13949 0.19936 -0.74128 0.29450 0.00118 128 3PX -0.06323 -0.30854 0.03766 -0.04102 -1.40589 129 3PY 0.89493 0.05426 -0.26923 -0.11095 0.15674 130 3PZ -0.62869 -0.20398 0.26255 -0.00224 0.06326 131 4XX -0.01315 -0.02495 0.12881 0.03898 -0.20181 132 4YY 0.03120 -0.21945 -0.19457 -0.02388 -0.05221 133 4ZZ -0.06022 0.25581 0.05596 -0.01199 0.27050 134 4XY -0.04842 0.08596 0.08513 0.00116 -0.21803 135 4XZ -0.13837 0.16276 -0.01457 -0.00427 0.08156 136 4YZ 0.11976 -0.19857 0.33791 0.00098 -0.09070 137 17 H 1S -0.37850 0.00249 0.03841 -0.01270 0.33210 138 2S -0.26928 0.16299 -0.00826 -0.11714 0.38837 139 18 H 1S -0.42937 -0.09091 0.02871 -0.04437 -0.13381 140 2S -0.24867 -0.03445 -0.00053 -0.04923 -0.33653 141 19 O 1S 0.01154 0.01520 0.02400 0.00755 0.01041 142 2S 0.05975 0.29327 0.31615 0.21844 0.09198 143 2PX 0.02095 -0.02644 0.01663 -0.03407 -0.01612 144 2PY 0.06173 -0.07293 0.03778 -0.05296 0.05474 145 2PZ -0.04506 0.01489 -0.01060 0.00971 -0.01669 146 3S -0.55961 -0.82942 -1.14376 -0.54554 -0.25739 147 3PX 0.03811 -0.16331 -0.01011 0.12626 -0.01797 148 3PY 0.06007 0.45313 0.22538 0.18774 -0.06343 149 3PZ 0.02453 -0.23840 0.04106 -0.00193 0.05357 150 4XX 0.00282 0.03847 0.05486 -0.01865 -0.03666 151 4YY 0.12673 0.05493 0.20001 0.09795 0.24155 152 4ZZ -0.04512 0.09582 -0.06077 0.05770 -0.11883 153 4XY 0.05138 -0.08182 0.12207 0.04907 0.11675 154 4XZ -0.16240 0.08877 0.17009 -0.11481 0.00225 155 4YZ 0.00593 -0.06736 -0.06554 0.11020 0.01160 156 20 O 1S -0.01128 0.01524 0.02389 0.00758 -0.01049 157 2S -0.05666 0.29397 0.31464 0.21845 -0.09309 158 2PX -0.02119 -0.02639 0.01663 -0.03365 0.01614 159 2PY 0.06126 0.07306 -0.03759 0.05291 0.05465 160 2PZ 0.04471 0.01508 -0.01059 0.00987 0.01672 161 3S 0.54862 -0.83172 -1.13810 -0.54707 0.26129 162 3PX -0.03556 -0.16335 -0.01067 0.12611 0.01776 163 3PY 0.05903 -0.45325 -0.22445 -0.18821 -0.06215 164 3PZ -0.02194 -0.23903 0.04065 -0.00213 -0.05340 165 4XX -0.00232 0.03855 0.05494 -0.01859 0.03692 166 4YY -0.12486 0.05494 0.19826 0.09833 -0.24239 167 4ZZ 0.04495 0.09620 -0.06035 0.05738 0.11865 168 4XY 0.05017 0.08174 -0.12165 -0.04890 0.11682 169 4XZ 0.16372 0.08924 0.17047 -0.11540 -0.00221 170 4YZ 0.00518 0.06709 0.06637 -0.11028 0.01102 171 21 C 1S -0.00005 -0.01185 -0.03091 -0.03418 0.00009 172 2S -0.00115 -0.20681 -0.51135 -0.29489 0.00133 173 2PX 0.00014 -0.04246 0.08909 0.06964 -0.00037 174 2PY 0.06187 0.00000 0.00037 -0.00023 0.00948 175 2PZ 0.00025 -0.07749 -0.00970 0.01348 0.00006 176 3S 0.00288 1.20683 1.46393 0.96979 -0.00361 177 3PX -0.00069 -0.20345 -0.45031 -0.55719 0.00189 178 3PY 0.12069 0.00003 0.00118 0.00033 0.14112 179 3PZ -0.00145 -0.09007 -0.41717 -0.10208 0.00050 180 4XX 0.00040 -0.10004 0.13448 0.30878 -0.00072 181 4YY -0.00057 0.25579 0.00746 -0.48745 0.00091 182 4ZZ 0.00023 -0.13635 -0.13176 0.21358 -0.00030 183 4XY -0.13008 0.00019 -0.00042 -0.00056 0.02223 184 4XZ 0.00098 -0.09885 0.14022 0.23970 -0.00054 185 4YZ 0.06598 0.00052 0.00018 -0.00114 -0.14518 186 22 H 1S -0.00023 -0.06835 -0.16030 -0.14484 0.00043 187 2S -0.00041 -0.09128 -0.06148 0.11141 -0.00033 188 23 H 1S 0.00021 -0.02369 0.00168 -0.27233 0.00041 189 2S -0.00022 -0.17704 -0.04600 -0.02661 0.00033 136 137 138 139 140 V V V V V Eigenvalues -- 1.89940 1.91559 1.93143 1.96922 1.98778 1 1 C 1S 0.00156 -0.01462 -0.00236 0.00232 0.00119 2 2S -0.01421 -0.36633 -0.05300 -0.04995 0.00544 3 2PX 0.00617 -0.04320 -0.01595 0.00543 0.03567 4 2PY 0.02533 -0.10206 0.05265 -0.13466 -0.20597 5 2PZ -0.01283 0.00687 -0.01632 -0.01091 0.03679 6 3S 0.05620 0.68385 0.42295 0.14373 -0.10164 7 3PX 0.03491 0.28190 0.24745 -0.11619 -0.43357 8 3PY 0.16782 0.08251 -0.00902 0.14715 0.40535 9 3PZ 0.18240 0.24169 0.28569 -0.04823 -0.43431 10 4XX -0.06212 -0.19781 -0.01983 -0.20915 0.08920 11 4YY -0.01638 0.22124 0.01350 0.22173 -0.05051 12 4ZZ 0.08045 -0.11803 0.00568 -0.00122 -0.01070 13 4XY -0.04000 -0.07875 -0.02570 0.23817 0.10679 14 4XZ -0.06164 0.15661 -0.02315 -0.11662 0.11607 15 4YZ -0.02481 -0.18254 -0.02839 0.23758 0.16953 16 2 C 1S -0.00018 0.00325 0.01048 -0.00567 -0.03542 17 2S 0.01923 -0.10781 0.11919 0.33824 -0.56179 18 2PX 0.01221 0.05768 -0.01337 -0.13474 -0.06301 19 2PY 0.10211 0.00106 0.03245 0.18443 -0.13469 20 2PZ 0.05644 0.00256 0.00409 -0.04148 -0.02411 21 3S 0.18174 -0.15923 -0.64910 -0.24849 1.77541 22 3PX -0.03647 0.25219 0.14056 0.29508 0.09155 23 3PY -0.15087 -0.31828 -0.17453 -0.15570 -0.17400 24 3PZ -0.11439 0.23706 0.01176 -0.08328 0.02634 25 4XX 0.07322 -0.08287 0.05872 0.12534 -0.23781 26 4YY -0.22371 -0.03083 -0.06669 0.02564 0.40899 27 4ZZ 0.14921 0.06184 0.00515 -0.09042 -0.10423 28 4XY -0.09227 0.03195 0.05110 0.31156 -0.18002 29 4XZ -0.11933 0.26649 0.06439 -0.09473 -0.15599 30 4YZ 0.03423 0.00885 -0.02363 -0.04434 0.08898 31 3 C 1S 0.00015 0.00306 -0.01052 -0.00559 0.03543 32 2S -0.02014 -0.10990 -0.11892 0.34028 0.56033 33 2PX -0.01174 0.05763 0.01329 -0.13470 0.06342 34 2PY 0.10228 -0.00110 0.03240 -0.18435 -0.13410 35 2PZ -0.05629 0.00282 -0.00400 -0.04192 0.02423 36 3S -0.17954 -0.14882 0.65016 -0.25526 -1.77405 37 3PX 0.03653 0.25241 -0.14164 0.29424 -0.09137 38 3PY -0.15138 0.31588 -0.17483 0.15508 -0.17367 39 3PZ 0.11523 0.23706 -0.01314 -0.08332 -0.02664 40 4XX -0.07359 -0.08283 -0.05836 0.12493 0.23682 41 4YY 0.22309 -0.03058 0.06670 0.02528 -0.40905 42 4ZZ -0.14848 0.06170 -0.00547 -0.09018 0.10503 43 4XY -0.09181 -0.03194 0.05167 -0.31166 -0.17997 44 4XZ 0.11986 0.26528 -0.06522 -0.09429 0.15609 45 4YZ 0.03481 -0.00922 -0.02344 0.04489 0.08760 46 4 C 1S -0.00154 -0.01457 0.00242 0.00231 -0.00126 47 2S 0.01374 -0.36584 0.05441 -0.04991 -0.00613 48 2PX -0.00621 -0.04293 0.01621 0.00541 -0.03606 49 2PY 0.02523 0.10263 0.05216 0.13415 -0.20612 50 2PZ 0.01298 0.00713 0.01641 -0.01093 -0.03695 51 3S -0.05620 0.67899 -0.42567 0.14378 0.10299 52 3PX -0.03427 0.27920 -0.24840 -0.11539 0.43494 53 3PY 0.16802 -0.08374 -0.00820 -0.14562 0.40467 54 3PZ -0.18181 0.23910 -0.28633 -0.04745 0.43545 55 4XX 0.06183 -0.19746 0.02057 -0.20994 -0.08863 56 4YY 0.01676 0.22040 -0.01432 0.22290 0.04920 57 4ZZ -0.08067 -0.11745 -0.00525 -0.00184 0.01138 58 4XY -0.03945 0.07874 -0.02588 -0.23701 0.10783 59 4XZ 0.06136 0.15691 0.02237 -0.11717 -0.11477 60 4YZ -0.02375 0.18288 -0.02890 -0.23671 0.17076 61 5 H 1S 0.09872 0.11308 0.06516 -0.16177 -0.22778 62 2S 0.05222 0.01487 0.06615 0.00824 -0.03980 63 6 H 1S -0.09767 0.11277 -0.06525 -0.16146 0.22810 64 2S -0.05227 0.01439 -0.06613 0.00831 0.03970 65 7 C 1S 0.00530 0.00335 -0.00905 0.00206 0.02183 66 2S 0.13030 -0.13631 0.07483 0.03376 0.34244 67 2PX -0.00858 0.01853 0.07941 -0.07379 -0.03547 68 2PY 0.15571 -0.01472 0.05436 0.05861 -0.00278 69 2PZ 0.00069 -0.01829 0.05581 -0.03903 0.06227 70 3S 0.42511 0.14372 0.16292 -0.13679 -0.87104 71 3PX -0.04250 0.09560 -0.03546 0.04889 0.05043 72 3PY 1.04447 0.03425 -0.09975 -0.04852 0.18130 73 3PZ 0.52616 0.16872 0.02988 -0.07827 -0.33173 74 4XX -0.01681 0.06408 -0.04675 -0.01691 -0.00852 75 4YY 0.05754 0.02506 0.09211 -0.04840 0.01247 76 4ZZ -0.02693 -0.05932 -0.00813 0.06761 -0.02793 77 4XY -0.25317 -0.01532 -0.04361 -0.07015 -0.10649 78 4XZ -0.19647 -0.03163 -0.10246 0.15381 -0.02775 79 4YZ -0.03291 -0.12213 -0.02734 0.06831 0.04447 80 8 H 1S 0.35507 0.11003 0.00051 -0.06041 0.11654 81 2S 0.38263 0.03386 -0.03886 -0.00601 0.02489 82 9 C 1S -0.00531 0.00349 0.00907 0.00205 -0.02177 83 2S -0.13123 -0.13398 -0.07445 0.03169 -0.34424 84 2PX 0.00898 0.01786 -0.07937 -0.07348 0.03494 85 2PY 0.15675 0.01464 0.05472 -0.05820 -0.00228 86 2PZ 0.00003 -0.01819 -0.05551 -0.03938 -0.06228 87 3S -0.42563 0.13533 -0.16415 -0.13450 0.86923 88 3PX 0.04350 0.09473 0.03503 0.04812 -0.04875 89 3PY 1.04285 -0.03620 -0.10046 0.05207 0.17679 90 3PZ -0.52327 0.16685 -0.03044 -0.07893 0.33488 91 4XX 0.01598 0.06390 0.04632 -0.01641 0.00962 92 4YY -0.05586 0.02441 -0.09171 -0.04844 -0.01266 93 4ZZ 0.02585 -0.05900 0.00805 0.06759 0.02729 94 4XY -0.25348 0.01622 -0.04382 0.06891 -0.10585 95 4XZ 0.19518 -0.03130 0.10216 0.15405 0.02788 96 4YZ -0.03218 0.12214 -0.02764 -0.06843 0.04697 97 10 H 1S -0.35361 0.11110 -0.00031 -0.06160 -0.11299 98 2S -0.38167 0.03474 0.03898 -0.00760 -0.02334 99 11 H 1S -0.10119 0.00366 -0.08137 0.04671 0.57694 100 2S 0.12121 -0.14072 0.02721 -0.02783 0.09821 101 12 H 1S 0.10136 0.00462 0.08115 0.04539 -0.57738 102 2S -0.12135 -0.14051 -0.02698 -0.02851 -0.09857 103 13 C 1S -0.02072 0.03150 0.00466 -0.00049 0.00262 104 2S -0.29245 -0.10009 0.04854 -0.16176 0.10704 105 2PX 0.02462 -0.01062 -0.00467 -0.02052 0.04361 106 2PY 0.02590 0.10306 0.03444 0.12187 -0.10429 107 2PZ 0.03287 0.01258 0.02322 -0.03663 -0.05683 108 3S 0.85842 -0.34867 -0.32384 0.25521 -0.10902 109 3PX -0.33729 -0.14921 0.21954 -0.19657 -0.55179 110 3PY -0.30590 -0.31166 -0.06141 -0.10253 0.68740 111 3PZ -0.10438 0.00094 -0.05973 0.07154 0.21256 112 4XX -0.08399 -0.30408 0.02522 -0.01141 0.02490 113 4YY 0.00063 0.35044 -0.01917 0.22552 0.02546 114 4ZZ 0.09768 -0.04384 -0.00686 -0.20776 -0.08040 115 4XY 0.12235 -0.19976 -0.05669 -0.15804 0.02287 116 4XZ -0.04138 0.19917 0.03641 -0.09179 -0.13121 117 4YZ 0.07724 -0.03548 0.05715 0.09573 -0.27431 118 14 H 1S 0.01240 0.30372 -0.06289 0.11377 0.14881 119 2S 0.06469 0.01634 0.08155 -0.02473 -0.00885 120 15 H 1S -0.13468 0.18514 0.06136 -0.12293 -0.11588 121 2S -0.09602 -0.03578 0.10368 -0.07561 -0.29565 122 16 C 1S 0.02085 0.03142 -0.00477 -0.00039 -0.00256 123 2S 0.29260 -0.10170 -0.04817 -0.16075 -0.10545 124 2PX -0.02447 -0.01051 0.00478 -0.02071 -0.04350 125 2PY 0.02592 -0.10277 0.03485 -0.12216 -0.10391 126 2PZ -0.03276 0.01255 -0.02319 -0.03683 0.05653 127 3S -0.86084 -0.34220 0.32505 0.25065 0.10633 128 3PX 0.33675 -0.15160 -0.21927 -0.19511 0.55227 129 3PY -0.30554 0.31197 -0.06231 0.10331 0.68730 130 3PZ 0.10444 0.00047 0.05959 0.07261 -0.21115 131 4XX 0.08346 -0.30415 -0.02436 -0.01116 -0.02455 132 4YY -0.00028 0.35014 0.01783 0.22538 -0.02529 133 4ZZ -0.09743 -0.04345 0.00735 -0.20782 0.07978 134 4XY 0.12242 0.19973 -0.05733 0.15858 0.02236 135 4XZ 0.04186 0.19946 -0.03703 -0.09116 0.13201 136 4YZ 0.07764 0.03668 0.05693 -0.09575 -0.27419 137 17 H 1S -0.01152 0.30411 0.06190 0.11372 -0.14904 138 2S -0.06461 0.01633 -0.08151 -0.02469 0.00945 139 18 H 1S 0.13529 0.18440 -0.06196 -0.12237 0.11657 140 2S 0.09577 -0.03680 -0.10360 -0.07485 0.29578 141 19 O 1S 0.01213 0.00711 -0.02583 -0.00289 0.00157 142 2S -0.03428 0.04002 0.18800 -0.19316 -0.02366 143 2PX 0.01485 -0.00290 0.18526 0.06134 0.07478 144 2PY 0.19576 0.01128 -0.23662 0.05199 0.00461 145 2PZ -0.04047 -0.00346 0.17058 0.01846 -0.01909 146 3S -0.10991 -0.23212 0.04948 0.43654 -0.16329 147 3PX 0.00383 0.10475 -0.25215 -0.09344 0.03094 148 3PY -0.34767 0.02746 0.21567 -0.16760 -0.06388 149 3PZ 0.14925 0.03987 -0.23322 0.00719 0.12029 150 4XX -0.08224 0.06551 0.07020 -0.04284 0.02184 151 4YY 0.37565 0.01229 -0.17313 -0.06068 0.03730 152 4ZZ -0.24183 -0.03265 0.09381 0.01190 -0.04287 153 4XY 0.24538 -0.01701 0.19234 0.04185 0.05476 154 4XZ -0.14221 0.01289 -0.07061 0.04382 -0.11044 155 4YZ 0.12111 0.01441 0.14386 -0.00021 0.06722 156 20 O 1S -0.01214 0.00728 0.02579 -0.00290 -0.00143 157 2S 0.03445 0.04062 -0.18851 -0.19354 0.02240 158 2PX -0.01504 -0.00355 -0.18552 0.06110 -0.07415 159 2PY 0.19602 -0.01236 -0.23608 -0.05195 0.00440 160 2PZ 0.04072 -0.00427 -0.17098 0.01846 0.01973 161 3S 0.10985 -0.23703 -0.04760 0.43764 0.16359 162 3PX -0.00314 0.10677 0.25220 -0.09361 -0.03137 163 3PY -0.34802 -0.02676 0.21525 0.16699 -0.06465 164 3PZ -0.14982 0.04176 0.23340 0.00683 -0.12159 165 4XX 0.08258 0.06542 -0.07021 -0.04305 -0.02151 166 4YY -0.37655 0.01434 0.17228 -0.06143 -0.03807 167 4ZZ 0.24257 -0.03370 -0.09321 0.01256 0.04327 168 4XY 0.24529 0.01674 0.19264 -0.04103 0.05504 169 4XZ 0.14219 0.01283 0.07092 0.04424 0.11146 170 4YZ 0.11970 -0.01405 0.14431 0.00036 0.06709 171 21 C 1S 0.00003 0.00423 0.00002 0.00729 0.00007 172 2S 0.00018 -0.02709 0.00011 0.06125 0.00011 173 2PX 0.00013 0.03248 0.00013 0.02104 0.00016 174 2PY 0.01686 0.00043 0.36055 0.00017 0.04155 175 2PZ -0.00001 -0.00650 0.00039 0.00443 -0.00008 176 3S -0.00074 -0.03974 -0.00059 -0.39837 -0.00057 177 3PX -0.00042 -0.12023 -0.00003 0.12716 -0.00041 178 3PY 0.08376 -0.00047 -0.25672 -0.00030 -0.09387 179 3PZ 0.00071 0.07909 -0.00010 0.02963 0.00033 180 4XX 0.00024 0.05024 0.00027 -0.04012 0.00013 181 4YY -0.00035 -0.01202 -0.00110 0.06066 0.00037 182 4ZZ 0.00016 -0.02433 0.00084 -0.02109 -0.00041 183 4XY -0.03463 0.00080 0.56069 0.00042 0.10076 184 4XZ 0.00008 0.02328 0.00081 -0.04311 0.00046 185 4YZ -0.01760 0.00066 0.43954 0.00043 0.13825 186 22 H 1S 0.00010 0.01288 0.00020 0.02405 0.00030 187 2S 0.00043 0.07937 0.00001 0.01489 0.00033 188 23 H 1S -0.00014 0.01424 -0.00003 0.05788 0.00057 189 2S -0.00020 -0.05471 0.00004 0.06038 -0.00039 141 142 143 144 145 V V V V V Eigenvalues -- 1.99393 2.00535 2.02754 2.03242 2.05749 1 1 C 1S -0.00573 -0.00135 -0.00896 0.00814 0.03545 2 2S -0.01402 -0.00822 -0.14045 0.50313 0.26590 3 2PX -0.01021 -0.00364 -0.02040 0.13006 0.00918 4 2PY 0.00258 -0.02251 0.00510 0.11038 0.16748 5 2PZ 0.00455 0.00872 0.02590 0.11711 0.06550 6 3S 0.17693 0.12357 0.11396 -1.61137 -1.28477 7 3PX 0.03809 0.00447 0.16754 -0.45927 -0.49227 8 3PY 0.01738 -0.02755 0.04852 -0.88995 -0.10617 9 3PZ 0.01819 -0.08384 0.11629 -0.56374 -0.43731 10 4XX 0.02946 0.00983 0.05972 -0.00812 0.07238 11 4YY -0.06486 0.05124 -0.05450 0.12341 -0.12149 12 4ZZ 0.05155 -0.07311 -0.00541 -0.12293 0.15220 13 4XY 0.07433 0.08291 -0.10461 -0.11343 -0.11551 14 4XZ 0.02908 -0.03340 0.02681 -0.11809 -0.34547 15 4YZ 0.07328 0.05774 -0.13179 0.02143 -0.20151 16 2 C 1S -0.01547 0.00896 0.00003 0.02157 -0.02761 17 2S -0.02321 0.09592 -0.09291 -0.05388 -0.75053 18 2PX -0.01503 -0.04377 0.07377 -0.06611 -0.05518 19 2PY 0.05091 0.01652 -0.04175 -0.04724 -0.12229 20 2PZ 0.00158 -0.08114 0.08789 -0.18145 -0.02864 21 3S 0.40232 -0.31927 -0.04870 0.04204 2.04379 22 3PX 0.24440 -0.11229 0.01693 -0.22951 -0.07171 23 3PY -0.35594 0.03374 -0.05382 0.62100 1.15907 24 3PZ 0.00778 0.20571 -0.20452 0.59470 -0.18514 25 4XX -0.04341 -0.07041 0.02368 -0.08785 0.05292 26 4YY 0.01122 0.01262 0.03959 -0.14613 -0.19852 27 4ZZ 0.01120 0.08735 -0.07476 0.26587 0.21931 28 4XY -0.09028 -0.02362 0.09366 0.03500 0.02486 29 4XZ -0.07413 -0.01295 0.08409 -0.02698 -0.08518 30 4YZ 0.05277 0.07002 -0.09604 0.33200 -0.03236 31 3 C 1S -0.01572 0.00908 -0.00058 -0.02147 -0.02773 32 2S -0.02633 0.09656 -0.09274 0.06013 -0.74971 33 2PX -0.01529 -0.04394 0.07539 0.06461 -0.05444 34 2PY -0.05038 -0.01640 0.04055 -0.04944 0.12221 35 2PZ 0.00167 -0.08151 0.09245 0.17956 -0.02751 36 3S 0.41286 -0.32232 -0.04529 -0.05004 2.04122 37 3PX 0.24545 -0.11129 0.02277 0.22894 -0.07221 38 3PY 0.35712 -0.03395 0.06886 0.62497 -1.15402 39 3PZ 0.00707 0.20740 -0.21924 -0.58806 -0.19076 40 4XX -0.04419 -0.07017 0.02560 0.08738 0.05251 41 4YY 0.01329 0.01263 0.04373 0.14470 -0.19751 42 4ZZ 0.01020 0.08728 -0.08137 -0.26396 0.21828 43 4XY 0.09150 0.02283 -0.09280 0.03753 -0.02396 44 4XZ -0.07482 -0.01286 0.08452 0.02564 -0.08462 45 4YZ -0.05250 -0.07057 0.10451 0.33006 0.03353 46 4 C 1S -0.00574 -0.00136 -0.00917 -0.00808 0.03538 47 2S -0.01502 -0.00714 -0.15283 -0.50137 0.26186 48 2PX -0.01032 -0.00321 -0.02360 -0.12958 0.00793 49 2PY -0.00144 0.02215 -0.00217 0.11186 -0.16681 50 2PZ 0.00452 0.00907 0.02305 -0.11800 0.06430 51 3S 0.17881 0.12260 0.15287 1.61346 -1.27155 52 3PX 0.03633 0.00479 0.17766 0.45636 -0.48879 53 3PY -0.02119 0.02983 -0.07137 -0.89109 0.10101 54 3PZ 0.01645 -0.08368 0.12850 0.56114 -0.43246 55 4XX 0.02971 0.00956 0.06040 0.00602 0.07196 56 4YY -0.06495 0.05193 -0.05806 -0.12069 -0.12322 57 4ZZ 0.05151 -0.07348 -0.00241 0.12173 0.15436 58 4XY -0.07520 -0.08269 0.10135 -0.11693 0.11542 59 4XZ 0.02958 -0.03399 0.03031 0.11887 -0.34397 60 4YZ -0.07433 -0.05731 0.13196 0.01634 0.20117 61 5 H 1S -0.08751 -0.05727 0.11134 0.05119 0.25978 62 2S 0.00652 -0.02987 0.03199 -0.27049 -0.18764 63 6 H 1S -0.08874 -0.05699 0.10957 -0.05513 0.25918 64 2S 0.00659 -0.03013 0.03832 0.27058 -0.18569 65 7 C 1S 0.01138 0.00040 0.00591 -0.01077 0.02037 66 2S -0.26371 0.18662 0.25190 -0.24630 0.28545 67 2PX -0.11797 0.01557 -0.04777 0.04679 -0.09294 68 2PY -0.07076 0.22686 0.21206 -0.00267 0.02960 69 2PZ -0.02534 0.02381 0.04367 -0.01490 -0.00914 70 3S -0.55698 0.27163 -0.23899 0.49140 -0.86499 71 3PX 0.27411 -0.11761 0.21413 -0.35839 0.14633 72 3PY 0.79912 -0.53330 -0.14987 -0.33936 0.13230 73 3PZ 0.47332 -0.04764 0.00776 -0.05087 -0.32856 74 4XX 0.16057 0.12039 0.27811 0.10425 -0.13122 75 4YY -0.04305 -0.35632 -0.36378 -0.00829 0.04668 76 4ZZ -0.09165 0.29867 0.10616 -0.09439 0.02674 77 4XY -0.15780 0.02595 -0.09069 0.03616 -0.04388 78 4XZ 0.10180 -0.02079 0.10169 0.04573 0.30516 79 4YZ -0.42138 0.02159 -0.13110 -0.00279 0.03765 80 8 H 1S 0.59402 -0.10864 0.18293 -0.13696 -0.02562 81 2S 0.33426 -0.18908 -0.05933 -0.12194 0.08142 82 9 C 1S 0.01167 0.00032 0.00625 0.01054 0.02043 83 2S -0.25971 0.18573 0.25832 0.23993 0.28506 84 2PX -0.11842 0.01548 -0.04938 -0.04501 -0.09252 85 2PY 0.07118 -0.22674 -0.21183 0.00226 -0.02954 86 2PZ -0.02492 0.02324 0.04348 0.01382 -0.00934 87 3S -0.57227 0.27416 -0.25574 -0.48124 -0.86074 88 3PX 0.27327 -0.11761 0.22338 0.35213 0.14945 89 3PY -0.79784 0.53406 0.14358 -0.34077 -0.13581 90 3PZ 0.46969 -0.04699 0.00769 0.05073 -0.32492 91 4XX 0.16059 0.12041 0.27579 -0.11062 -0.13115 92 4YY -0.04479 -0.35628 -0.36425 0.01668 0.04682 93 4ZZ -0.09015 0.29857 0.10876 0.09215 0.02716 94 4XY 0.15834 -0.02676 0.09099 0.03365 0.04345 95 4XZ 0.10197 -0.02047 0.10144 -0.04975 0.30351 96 4YZ 0.42096 -0.02276 0.12973 -0.00693 -0.03779 97 10 H 1S 0.59502 -0.10950 0.18587 0.13120 -0.02434 98 2S 0.33454 -0.18920 -0.05685 0.12257 0.08273 99 11 H 1S -0.17422 0.04716 -0.01318 -0.23124 0.16040 100 2S -0.15763 0.03245 -0.06740 -0.19657 0.23826 101 12 H 1S -0.17114 0.04657 -0.00662 0.23105 0.16197 102 2S -0.15677 0.03250 -0.06250 0.19744 0.23932 103 13 C 1S 0.00783 0.00144 -0.00886 -0.01844 0.02128 104 2S 0.26347 -0.11096 0.06190 0.38386 -0.16736 105 2PX 0.05762 0.04684 -0.04307 -0.00203 0.02158 106 2PY -0.03641 0.00066 -0.02465 0.01357 0.00550 107 2PZ -0.04908 0.03611 -0.01317 -0.24410 0.12607 108 3S -0.43672 0.10629 0.13673 0.12014 -0.50235 109 3PX -0.17570 0.10291 -0.02697 -0.54979 0.05845 110 3PY -0.09574 0.00878 0.07907 -0.05821 -0.00198 111 3PZ 0.15004 -0.11597 -0.00048 0.44977 0.14937 112 4XX 0.02863 -0.09307 0.12449 0.04405 -0.14254 113 4YY -0.04911 0.05512 -0.11447 0.11583 0.15886 114 4ZZ 0.00036 0.03006 -0.01159 -0.20925 0.04094 115 4XY 0.04348 0.16235 -0.10702 0.31192 -0.05072 116 4XZ 0.08017 0.08951 -0.03743 -0.20058 -0.09436 117 4YZ 0.06766 -0.07263 0.05275 -0.02391 -0.17354 118 14 H 1S -0.01394 -0.07565 -0.01587 0.04685 0.17555 119 2S 0.15291 -0.06505 0.01253 0.12460 -0.04640 120 15 H 1S 0.04007 0.14965 -0.12394 -0.13441 0.04970 121 2S -0.04989 -0.00742 0.03077 -0.17454 0.03224 122 16 C 1S 0.00786 0.00140 -0.00838 0.01853 0.02137 123 2S 0.26322 -0.11072 0.05249 -0.38453 -0.16962 124 2PX 0.05787 0.04660 -0.04295 0.00310 0.02172 125 2PY 0.03691 -0.00079 0.02524 0.01264 -0.00575 126 2PZ -0.04895 0.03593 -0.00711 0.24384 0.12738 127 3S -0.43665 0.10694 0.13404 -0.12032 -0.50386 128 3PX -0.17774 0.10478 -0.01409 0.55164 0.06075 129 3PY 0.09264 -0.00844 -0.08150 -0.05647 0.00117 130 3PZ 0.15046 -0.11616 -0.01164 -0.45065 0.14741 131 4XX 0.02859 -0.09277 0.12343 -0.04485 -0.14287 132 4YY -0.04896 0.05530 -0.11725 -0.11421 0.15746 133 4ZZ 0.00019 0.02954 -0.00659 0.20820 0.04299 134 4XY -0.04351 -0.16246 0.11463 0.30744 0.05277 135 4XZ 0.07968 0.08903 -0.03244 0.20250 -0.09310 136 4YZ -0.06668 0.07276 -0.05294 -0.02423 0.17313 137 17 H 1S -0.01331 -0.07620 -0.01680 -0.04865 0.17560 138 2S 0.15292 -0.06546 0.00930 -0.12522 -0.04714 139 18 H 1S 0.03963 0.14978 -0.12058 0.13760 0.05005 140 2S -0.05117 -0.00679 0.03462 0.17393 0.03298 141 19 O 1S 0.02032 0.01471 0.02121 -0.00651 -0.00628 142 2S -0.30280 0.31607 0.17760 -0.09287 -0.27772 143 2PX 0.08715 -0.01169 0.24400 0.04682 0.08599 144 2PY 0.05578 -0.03145 -0.04504 -0.04304 0.02593 145 2PZ 0.16003 0.13301 0.06638 -0.03029 0.07401 146 3S 0.28275 -0.91095 -0.68127 0.23686 0.72498 147 3PX -0.01708 0.09332 -0.45989 -0.16150 -0.23002 148 3PY 0.12566 0.21522 0.29178 0.06251 -0.11699 149 3PZ -0.35259 -0.36536 -0.00055 0.01989 -0.17253 150 4XX 0.04849 0.10218 -0.01414 0.06909 -0.03533 151 4YY -0.10602 0.14711 0.00830 -0.12666 -0.07535 152 4ZZ 0.01013 -0.09941 0.12785 0.00821 -0.01682 153 4XY -0.15824 -0.08131 0.25514 -0.07933 0.00244 154 4XZ 0.17874 0.01509 -0.00027 -0.11108 0.03776 155 4YZ 0.08222 0.31965 -0.06091 -0.00400 0.02954 156 20 O 1S 0.02036 0.01470 0.02137 0.00600 -0.00629 157 2S -0.30191 0.31615 0.18046 0.09079 -0.27925 158 2PX 0.08756 -0.01181 0.24261 -0.05350 0.08617 159 2PY -0.05590 0.03143 0.04399 -0.04399 -0.02683 160 2PZ 0.15992 0.13307 0.06709 0.02805 0.07440 161 3S 0.27873 -0.91067 -0.68851 -0.22548 0.72907 162 3PX -0.01636 0.09304 -0.45546 0.17408 -0.23058 163 3PY -0.12568 -0.21511 -0.29070 0.06899 0.11919 164 3PZ -0.35175 -0.36600 -0.00148 -0.01877 -0.17314 165 4XX 0.04918 0.10229 -0.01602 -0.06833 -0.03605 166 4YY -0.10563 0.14756 0.01137 0.12735 -0.07504 167 4ZZ 0.00959 -0.10010 0.12808 -0.01181 -0.01705 168 4XY 0.15740 0.08174 -0.25650 -0.07328 -0.00293 169 4XZ 0.17853 0.01532 0.00181 0.11053 0.03826 170 4YZ -0.08269 -0.31887 0.06069 -0.00527 -0.02998 171 21 C 1S 0.02949 -0.04189 -0.03792 0.00041 0.00107 172 2S 0.07145 -0.17167 0.01540 -0.00066 0.01813 173 2PX 0.04675 -0.11699 -0.10123 0.00115 0.02119 174 2PY -0.00026 0.00011 0.00035 0.01673 0.00021 175 2PZ -0.02179 0.00013 -0.15517 0.00195 0.00191 176 3S -0.35778 1.27368 1.12732 -0.01208 -0.13809 177 3PX -0.34862 -0.75691 0.43044 -0.00553 -0.09326 178 3PY 0.00000 -0.00027 0.00007 -0.01285 -0.00024 179 3PZ 0.47559 0.50781 -0.50289 0.00552 0.25033 180 4XX -0.11470 -0.31192 0.26292 -0.00306 -0.12452 181 4YY 0.26412 -0.04607 -0.11487 0.00115 0.02644 182 4ZZ -0.12423 0.36969 -0.11551 0.00154 0.09019 183 4XY -0.00035 0.00027 0.00031 0.00294 0.00011 184 4XZ 0.12861 -0.07592 -0.31726 0.00395 -0.03097 185 4YZ -0.00008 -0.00026 0.00076 0.06097 0.00012 186 22 H 1S 0.28835 0.20528 -0.56662 0.00667 0.11187 187 2S 0.23819 0.14089 -0.25709 0.00289 0.08202 188 23 H 1S 0.05353 -0.64090 0.05406 -0.00082 -0.10579 189 2S -0.22888 -0.24790 0.04536 -0.00054 -0.04905 146 147 148 149 150 V V V V V Eigenvalues -- 2.10422 2.12863 2.15873 2.16380 2.21803 1 1 C 1S -0.00794 -0.00610 -0.00184 -0.00046 -0.00476 2 2S -0.44323 0.00488 0.07778 0.06352 0.04711 3 2PX -0.05494 -0.00736 0.09592 0.02425 0.02554 4 2PY -0.12804 0.03903 0.01348 -0.01494 0.06584 5 2PZ -0.04917 0.00126 0.06796 0.00124 -0.01329 6 3S -0.00157 0.28689 0.40039 0.04636 0.14065 7 3PX 0.15727 0.05376 0.07603 -0.03332 0.20602 8 3PY 0.26860 -0.14597 0.31043 0.01800 -0.00581 9 3PZ 0.13211 0.14834 0.12852 -0.09019 0.00849 10 4XX -0.04277 -0.03926 0.08199 -0.01222 0.13581 11 4YY 0.26039 -0.11064 0.06716 0.03994 0.04856 12 4ZZ -0.24251 0.17215 -0.08261 -0.05735 -0.20636 13 4XY -0.20969 -0.01479 0.12392 0.07855 0.14189 14 4XZ 0.01110 0.15240 -0.17534 -0.05140 -0.00333 15 4YZ -0.11648 -0.02544 -0.08627 0.09777 -0.22622 16 2 C 1S -0.02266 -0.00278 -0.01321 0.00061 0.00124 17 2S -0.28889 -0.12801 0.05193 0.25236 -0.04499 18 2PX 0.09210 -0.00849 -0.03155 -0.01134 0.00970 19 2PY -0.00380 -0.03948 0.10857 0.08042 0.02188 20 2PZ 0.20424 0.02848 0.08243 -0.04432 0.01057 21 3S 0.80902 0.13724 0.18898 -0.23171 -0.02941 22 3PX 0.02172 0.44001 0.47247 -0.16061 0.13079 23 3PY 0.36669 -0.16853 -0.46380 -0.19209 -0.14512 24 3PZ -0.12218 -0.07157 -0.31393 0.14421 0.06080 25 4XX 0.24547 -0.01318 0.19291 -0.07247 0.20269 26 4YY -0.15388 0.11716 -0.04106 -0.06918 -0.10912 27 4ZZ -0.07743 -0.14231 -0.15641 0.11096 -0.09152 28 4XY 0.00818 0.10001 0.22920 -0.14911 0.01206 29 4XZ 0.02484 0.08045 -0.17251 -0.10467 -0.00979 30 4YZ -0.05519 -0.06496 0.00799 0.08157 -0.00037 31 3 C 1S -0.02254 -0.00295 0.01354 0.00057 -0.00110 32 2S -0.28713 -0.12964 -0.04953 0.25159 0.04623 33 2PX 0.09237 -0.00842 0.03215 -0.01154 -0.00959 34 2PY 0.00332 0.03956 0.10878 -0.08015 0.02204 35 2PZ 0.20417 0.02874 -0.08219 -0.04467 -0.01045 36 3S 0.80237 0.14407 -0.20103 -0.22818 0.02375 37 3PX 0.02102 0.43959 -0.47415 -0.16123 -0.13172 38 3PY -0.36386 0.16490 -0.46002 0.18957 -0.14401 39 3PZ -0.12195 -0.07113 0.31459 0.14466 -0.06008 40 4XX 0.24476 -0.01327 -0.19262 -0.07255 -0.20174 41 4YY -0.15392 0.11663 0.04089 -0.06929 0.10848 42 4ZZ -0.07692 -0.14190 0.15647 0.11108 0.09113 43 4XY -0.00829 -0.09935 0.22936 0.14949 0.01308 44 4XZ 0.02522 0.08078 0.17315 -0.10438 0.00995 45 4YZ 0.05445 0.06575 0.00762 -0.08190 -0.00082 46 4 C 1S -0.00800 -0.00607 0.00167 -0.00043 0.00470 47 2S -0.44382 0.00450 -0.07933 0.06380 -0.04820 48 2PX -0.05481 -0.00792 -0.09595 0.02421 -0.02563 49 2PY 0.12801 -0.03914 0.01440 0.01491 0.06597 50 2PZ -0.04900 0.00089 -0.06802 0.00123 0.01310 51 3S 0.00426 0.28292 -0.39432 0.04240 -0.13757 52 3PX 0.15897 0.05299 -0.07289 -0.03510 -0.20442 53 3PY -0.27005 0.14645 0.31062 -0.01666 -0.00521 54 3PZ 0.13392 0.14707 -0.12593 -0.09178 -0.00783 55 4XX -0.04270 -0.03900 -0.08182 -0.01291 -0.13460 56 4YY 0.25980 -0.11092 -0.06669 0.04034 -0.04817 57 4ZZ -0.24199 0.17200 0.08163 -0.05712 0.20478 58 4XY 0.21047 0.01474 0.12374 -0.07832 0.14219 59 4XZ 0.01174 0.15267 0.17715 -0.05158 0.00425 60 4YZ 0.11721 0.02483 -0.08678 -0.09761 -0.22723 61 5 H 1S 0.21323 -0.08247 0.11085 -0.05935 0.07895 62 2S 0.04709 0.03352 0.05325 -0.03279 0.01001 63 6 H 1S 0.21330 -0.08246 -0.11145 -0.05960 -0.07950 64 2S 0.04769 0.03314 -0.05246 -0.03337 -0.00964 65 7 C 1S 0.01384 -0.00625 -0.00168 -0.03269 0.01135 66 2S 0.15216 -0.24011 0.11990 -0.53942 0.17074 67 2PX -0.08337 0.01235 -0.18543 0.00356 -0.02566 68 2PY -0.03837 -0.14972 0.02394 -0.21494 -0.06539 69 2PZ -0.04774 -0.04806 -0.04667 -0.07012 0.04156 70 3S -0.55103 0.04699 -0.13900 0.70888 -0.96353 71 3PX 0.27340 0.14740 0.57125 0.26670 -0.16737 72 3PY 0.19564 0.35194 0.63126 0.37871 -0.51138 73 3PZ -0.03453 0.19483 0.02728 0.41660 -0.38349 74 4XX -0.08806 -0.12884 -0.04963 0.12923 0.04967 75 4YY 0.08133 0.14889 0.02166 0.21121 -0.05468 76 4ZZ -0.01855 -0.01959 -0.06355 -0.36933 -0.01578 77 4XY -0.03978 -0.05875 -0.04653 -0.00916 -0.20557 78 4XZ 0.11891 0.07439 0.43926 0.14723 -0.05685 79 4YZ 0.04829 0.01897 -0.03904 -0.00916 0.28609 80 8 H 1S 0.00320 0.01458 0.10212 0.05519 -0.12816 81 2S 0.18580 0.13564 0.23799 0.17226 -0.13323 82 9 C 1S 0.01373 -0.00613 0.00152 -0.03267 -0.01143 83 2S 0.14950 -0.23897 -0.12077 -0.53900 -0.17173 84 2PX -0.08290 0.01273 0.18568 0.00369 0.02558 85 2PY 0.03836 0.14992 0.02337 0.21493 -0.06524 86 2PZ -0.04791 -0.04768 0.04700 -0.06963 -0.04158 87 3S -0.54089 0.04092 0.14396 0.70784 0.96634 88 3PX 0.27339 0.14666 -0.57191 0.26593 0.16705 89 3PY -0.19815 -0.35003 0.63344 -0.38002 -0.51167 90 3PZ -0.03154 0.19276 -0.02432 0.41607 0.38416 91 4XX -0.08734 -0.12900 0.05045 0.12913 -0.05020 92 4YY 0.08153 0.14888 -0.02268 0.21128 0.05365 93 4ZZ -0.01901 -0.01935 0.06389 -0.36927 0.01742 94 4XY 0.03936 0.05887 -0.04617 0.00896 -0.20612 95 4XZ 0.11858 0.07380 -0.44066 0.14692 0.05640 96 4YZ -0.04774 -0.01882 -0.03820 0.01027 0.28720 97 10 H 1S 0.00332 0.01459 -0.10181 0.05566 0.12864 98 2S 0.18608 0.13520 -0.23856 0.17243 0.13302 99 11 H 1S 0.10844 -0.12917 0.07845 0.01447 -0.03961 100 2S 0.02999 -0.12244 0.22456 -0.02269 0.11036 101 12 H 1S 0.10850 -0.12940 -0.07799 0.01418 0.04028 102 2S 0.03009 -0.12300 -0.22518 -0.02324 -0.11011 103 13 C 1S 0.00847 -0.00963 0.00528 0.01299 0.00557 104 2S 0.31222 0.31581 0.03003 -0.04745 -0.07124 105 2PX 0.00627 -0.00870 -0.01301 0.03202 -0.04019 106 2PY -0.09492 -0.12953 -0.05842 0.05741 0.00458 107 2PZ -0.02180 -0.09990 0.04733 0.01663 0.04636 108 3S -0.46036 -0.08805 -0.35920 -0.15434 0.00921 109 3PX 0.27318 -0.49360 0.28882 0.04577 0.21817 110 3PY 0.17053 0.18650 0.11862 -0.16683 0.05796 111 3PZ 0.36399 0.33883 -0.15719 -0.09262 -0.01696 112 4XX 0.42105 -0.03192 -0.22576 -0.05726 0.04887 113 4YY -0.09345 -0.19615 0.05413 0.11147 -0.00460 114 4ZZ -0.32352 0.15923 0.14559 -0.01796 -0.01254 115 4XY 0.13411 -0.36621 0.09736 0.15600 -0.09568 116 4XZ 0.06306 -0.18068 -0.00541 0.03423 -0.13009 117 4YZ 0.06162 0.08781 -0.14698 0.00822 -0.06479 118 14 H 1S -0.27899 0.32537 0.06763 -0.07053 -0.00915 119 2S -0.07064 -0.06102 -0.05243 0.15559 -0.05516 120 15 H 1S 0.05112 -0.35339 0.15736 0.13094 -0.05165 121 2S 0.03572 -0.17013 0.03841 0.01914 0.08114 122 16 C 1S 0.00841 -0.00971 -0.00534 0.01293 -0.00557 123 2S 0.31214 0.31432 -0.03031 -0.04755 0.07138 124 2PX 0.00647 -0.00871 0.01277 0.03198 0.04001 125 2PY 0.09505 0.12953 -0.05856 -0.05759 0.00464 126 2PZ -0.02168 -0.09971 -0.04776 0.01627 -0.04663 127 3S -0.46095 -0.08143 0.36202 -0.15158 -0.00825 128 3PX 0.27179 -0.49360 -0.28833 0.04530 -0.21865 129 3PY -0.17111 -0.18530 0.11876 0.16793 0.05784 130 3PZ 0.36448 0.33750 0.15560 -0.09297 0.01706 131 4XX 0.42065 -0.03127 0.22535 -0.05737 -0.04966 132 4YY -0.09290 -0.19661 -0.05398 0.11168 0.00498 133 4ZZ -0.32380 0.15925 -0.14547 -0.01809 0.01290 134 4XY -0.13576 0.36698 0.09665 -0.15623 -0.09522 135 4XZ 0.06175 -0.17963 0.00600 0.03401 0.12924 136 4YZ -0.06113 -0.08873 -0.14683 -0.00847 -0.06507 137 17 H 1S -0.27861 0.32486 -0.06805 -0.07085 0.00998 138 2S -0.07034 -0.06129 0.05262 0.15584 0.05497 139 18 H 1S 0.05080 -0.35381 -0.15683 0.13071 0.05100 140 2S 0.03524 -0.17014 -0.03828 0.01914 -0.08135 141 19 O 1S -0.00314 -0.00190 -0.01270 -0.00862 0.00401 142 2S -0.11651 0.13426 0.29649 0.25016 0.08541 143 2PX 0.01549 -0.01578 -0.12978 0.08896 -0.03701 144 2PY 0.00752 -0.04988 -0.09453 -0.13366 -0.02042 145 2PZ 0.03266 0.08486 -0.09611 0.05204 0.07396 146 3S 0.27919 -0.33314 -0.28046 -0.33540 -0.35278 147 3PX -0.02200 0.19152 0.22192 0.07723 0.22856 148 3PY -0.03596 0.14899 0.04800 0.15411 0.12488 149 3PZ -0.11110 -0.24604 0.14381 0.14393 -0.18216 150 4XX 0.15999 0.12639 -0.04784 0.15576 0.14736 151 4YY -0.02646 0.04950 0.08860 -0.01188 -0.00031 152 4ZZ -0.18342 -0.14568 0.02079 -0.12171 -0.12260 153 4XY -0.08146 -0.17365 0.06872 0.05469 -0.26492 154 4XZ -0.01569 -0.02037 -0.16151 -0.06542 0.05999 155 4YZ 0.08149 0.18219 -0.04652 0.01586 0.26183 156 20 O 1S -0.00319 -0.00186 0.01275 -0.00860 -0.00398 157 2S -0.11778 0.13403 -0.29571 0.25022 -0.08482 158 2PX 0.01575 -0.01550 0.12962 0.08905 0.03706 159 2PY -0.00762 0.04955 -0.09478 0.13329 -0.02019 160 2PZ 0.03259 0.08514 0.09565 0.05226 -0.07408 161 3S 0.28352 -0.33415 0.27779 -0.33606 0.35075 162 3PX -0.02358 0.19148 -0.22137 0.07733 -0.22811 163 3PY 0.03686 -0.14883 0.04807 -0.15414 0.12429 164 3PZ -0.11132 -0.24632 -0.14263 0.14400 0.18276 165 4XX 0.16008 0.12662 0.04737 0.15568 -0.14911 166 4YY -0.02687 0.04983 -0.08841 -0.01156 0.00008 167 4ZZ -0.18364 -0.14620 -0.02007 -0.12195 0.12487 168 4XY 0.08144 0.17364 0.06809 -0.05499 -0.26498 169 4XZ -0.01604 -0.01970 0.16146 -0.06530 -0.05997 170 4YZ -0.08119 -0.18169 -0.04641 -0.01548 0.26183 171 21 C 1S 0.00802 -0.00167 0.00000 0.01045 0.00000 172 2S 0.00401 -0.08988 0.00028 0.59368 0.00016 173 2PX 0.03339 0.08955 -0.00019 -0.13415 -0.00007 174 2PY 0.00003 0.00001 0.05349 0.00015 0.01357 175 2PZ 0.01617 0.00433 0.00000 -0.07324 0.00000 176 3S -0.18969 0.19537 -0.00010 -0.71878 -0.00001 177 3PX -0.29110 -0.73722 0.00111 0.77916 0.00059 178 3PY -0.00032 -0.00053 -0.09034 -0.00049 0.00347 179 3PZ 0.47269 0.80977 -0.00137 0.25505 -0.00053 180 4XX -0.11270 -0.11102 0.00032 0.19979 -0.00074 181 4YY 0.03536 -0.12406 0.00003 -0.32524 -0.00049 182 4ZZ 0.09451 0.28530 -0.00041 0.08235 0.00122 183 4XY -0.00002 0.00026 0.13633 0.00029 -0.41672 184 4XZ -0.04035 -0.27029 0.00034 -0.60198 -0.00033 185 4YZ 0.00000 -0.00021 0.00233 -0.00003 0.49145 186 22 H 1S 0.18333 0.14018 -0.00037 -0.38173 -0.00005 187 2S 0.19462 0.42110 -0.00065 -0.05974 -0.00035 188 23 H 1S -0.18582 -0.53992 0.00072 -0.08027 -0.00011 189 2S -0.14613 -0.16859 0.00035 0.01683 0.00039 151 152 153 154 155 V V V V V Eigenvalues -- 2.24014 2.25826 2.27019 2.30436 2.31427 1 1 C 1S 0.00340 0.00636 0.00673 0.01506 -0.03446 2 2S 0.24510 0.27882 -0.01216 0.27901 -0.63130 3 2PX 0.05371 0.07112 -0.05665 0.11940 -0.08852 4 2PY 0.03531 0.08782 -0.00122 -0.02445 0.06245 5 2PZ 0.08066 0.05083 -0.03600 0.06772 -0.13447 6 3S -0.31553 -0.19553 -1.35844 -0.66830 3.45804 7 3PX -0.26826 -0.15596 -0.16450 -0.14881 1.55192 8 3PY -0.06425 -0.07885 -0.35039 -0.11033 1.29567 9 3PZ -0.08109 -0.01339 -0.79562 -0.27499 1.31231 10 4XX -0.20717 -0.02309 0.38094 0.13820 0.16829 11 4YY -0.05616 -0.18501 -0.07112 0.04923 0.03671 12 4ZZ 0.23467 0.21505 -0.35369 -0.13057 -0.14977 13 4XY 0.04017 -0.01064 0.07214 0.21089 0.20034 14 4XZ -0.07861 -0.07951 0.02873 -0.20036 0.15101 15 4YZ -0.11497 -0.02248 -0.11519 -0.03444 -0.34348 16 2 C 1S -0.00888 0.00246 -0.01970 -0.00685 0.02243 17 2S -0.14586 -0.08999 -0.38911 0.17805 0.30101 18 2PX -0.00599 -0.03663 0.01627 -0.03703 0.13403 19 2PY -0.01579 -0.01403 -0.10257 0.06795 -0.01751 20 2PZ -0.03602 -0.03945 0.03426 -0.08451 0.10144 21 3S 0.44883 0.20131 1.50174 -0.00115 -2.49377 22 3PX 0.15851 0.16251 -0.65664 -0.08713 0.04452 23 3PY 0.10647 -0.20647 1.10757 -0.01428 -1.36261 24 3PZ -0.20512 -0.11785 0.29292 0.14715 -0.20030 25 4XX -0.22727 -0.07166 0.12465 0.00466 0.06052 26 4YY 0.15990 0.32453 -0.21813 0.06888 0.04782 27 4ZZ 0.07799 -0.23159 0.11514 -0.08045 -0.20754 28 4XY 0.18144 0.21087 -0.34978 0.08452 -0.06135 29 4XZ -0.03111 0.15459 -0.08675 -0.13016 0.30306 30 4YZ -0.15438 -0.01929 0.15421 0.23667 0.02006 31 3 C 1S -0.00901 0.00217 0.01980 0.00687 -0.02235 32 2S -0.14797 -0.09384 0.38912 -0.17834 -0.30028 33 2PX -0.00633 -0.03672 -0.01663 0.03653 -0.13335 34 2PY 0.01620 0.01487 -0.10231 0.06808 -0.01805 35 2PZ -0.03642 -0.03923 -0.03477 0.08419 -0.10074 36 3S 0.46012 0.21801 -1.50321 0.00218 2.48819 37 3PX 0.15817 0.15749 0.66015 0.08597 -0.04228 38 3PY -0.11209 0.19583 1.11082 -0.01512 -1.35621 39 3PZ -0.20481 -0.11373 -0.29152 -0.14752 0.19610 40 4XX -0.22869 -0.07115 -0.12580 -0.00182 -0.06804 41 4YY 0.16032 0.32344 0.22116 -0.06905 -0.04820 42 4ZZ 0.07938 -0.23082 -0.11701 0.07790 0.21533 43 4XY -0.18094 -0.20810 -0.35151 0.08387 -0.06094 44 4XZ -0.03158 0.15364 0.08764 0.13222 -0.30653 45 4YZ 0.15463 0.01819 0.15500 0.23414 0.02630 46 4 C 1S 0.00347 0.00647 -0.00675 -0.01493 0.03416 47 2S 0.24668 0.27962 0.01455 -0.27644 0.62607 48 2PX 0.05382 0.07072 0.05737 -0.11895 0.08749 49 2PY -0.03525 -0.08805 -0.00198 -0.02561 0.06526 50 2PZ 0.08095 0.05051 0.03651 -0.06800 0.13537 51 3S -0.32634 -0.21052 1.35901 0.66463 -3.44877 52 3PX -0.27412 -0.15829 0.16386 0.14750 -1.54813 53 3PY 0.06820 0.08265 -0.35084 -0.10987 1.29675 54 3PZ -0.08572 -0.02072 0.79555 0.27306 -1.30480 55 4XX -0.20863 -0.01972 -0.38065 -0.13468 -0.17690 56 4YY -0.05643 -0.18535 0.06946 -0.05190 -0.03120 57 4ZZ 0.23618 0.21180 0.35499 0.13008 0.15198 58 4XY -0.03915 0.00994 0.07279 0.21086 0.19977 59 4XZ -0.07832 -0.07979 -0.02846 0.19989 -0.14890 60 4YZ 0.11327 0.02246 -0.11561 -0.03639 -0.34034 61 5 H 1S 0.03689 0.02743 -0.00190 0.05259 0.16074 62 2S -0.08946 -0.04308 -0.19968 -0.04048 0.56903 63 6 H 1S 0.03583 0.02767 0.00169 -0.05287 -0.16044 64 2S -0.09140 -0.04483 0.19962 0.04011 -0.56785 65 7 C 1S 0.01438 -0.00341 -0.01029 0.01602 -0.01959 66 2S 0.27696 -0.26527 -0.18142 0.80350 -0.24476 67 2PX 0.04857 0.02141 -0.04805 0.11230 -0.00187 68 2PY 0.08546 -0.08515 0.02265 -0.00447 0.00379 69 2PZ 0.02356 -0.03599 -0.09159 0.23261 -0.02752 70 3S -0.40500 0.22369 0.65417 -2.59583 1.45406 71 3PX -0.06516 -0.03882 0.34807 -0.81029 0.31357 72 3PY -0.09066 0.12313 0.28140 -1.50768 0.45701 73 3PZ -0.39115 0.10064 0.61290 -1.32118 0.79799 74 4XX 0.26565 -0.14291 -0.04136 -0.24870 -0.00524 75 4YY -0.08028 0.14128 0.01020 0.03579 0.01536 76 4ZZ -0.19827 0.03585 0.02354 0.08055 0.02581 77 4XY -0.08584 0.02719 0.00169 0.08555 -0.03531 78 4XZ -0.06740 0.08609 0.10123 -0.21311 -0.11765 79 4YZ 0.17093 -0.00759 -0.04149 -0.03257 0.02157 80 8 H 1S -0.02614 -0.06459 0.07393 -0.18436 0.05434 81 2S -0.12413 0.03228 0.23776 -0.55404 0.16396 82 9 C 1S 0.01444 -0.00337 0.01023 -0.01602 0.01966 83 2S 0.27629 -0.26341 0.17887 -0.80427 0.24220 84 2PX 0.04871 0.02166 0.04827 -0.11232 0.00206 85 2PY -0.08573 0.08512 0.02316 -0.00396 0.00477 86 2PZ 0.02309 -0.03566 0.09138 -0.23282 0.02741 87 3S -0.40470 0.21626 -0.65160 2.59684 -1.45299 88 3PX -0.06415 -0.03984 -0.34839 0.80837 -0.31101 89 3PY 0.09011 -0.11879 0.28161 -1.50999 0.45642 90 3PZ -0.39172 0.09938 -0.61139 1.31792 -0.79475 91 4XX 0.26615 -0.14440 0.04022 0.24897 0.00301 92 4YY -0.07954 0.14142 -0.00899 -0.03534 -0.01382 93 4ZZ -0.19921 0.03671 -0.02330 -0.08124 -0.02412 94 4XY 0.08503 -0.02746 0.00179 0.08452 -0.03553 95 4XZ -0.06698 0.08583 -0.10075 0.21249 0.11967 96 4YZ -0.16964 0.00812 -0.04151 -0.03264 0.02272 97 10 H 1S -0.02564 -0.06478 -0.07456 0.18419 -0.05399 98 2S -0.12407 0.03180 -0.23761 0.55328 -0.16276 99 11 H 1S -0.09270 -0.21822 -0.16932 0.05068 0.09421 100 2S -0.00576 -0.10113 -0.27774 -0.01089 0.26858 101 12 H 1S -0.09241 -0.21913 0.16719 -0.05121 -0.09396 102 2S -0.00726 -0.10374 0.27664 0.01167 -0.27179 103 13 C 1S -0.00967 -0.00399 -0.04177 0.01376 0.01248 104 2S -0.09248 0.05254 -0.27318 0.54141 0.08707 105 2PX 0.01700 0.03996 -0.01918 0.03485 0.04051 106 2PY -0.00395 0.02827 -0.02459 -0.06503 -0.01316 107 2PZ 0.03363 -0.03685 -0.06608 -0.09683 0.06696 108 3S 0.14585 -0.05191 2.00027 -1.17167 -1.30078 109 3PX 0.01664 -0.08432 -0.34535 -0.53019 0.00194 110 3PY 0.01572 -0.03944 -0.58454 0.21157 0.16631 111 3PZ -0.09856 -0.07385 -0.23626 0.16339 0.43025 112 4XX 0.06509 0.15981 0.07003 -0.30992 -0.09378 113 4YY -0.06519 0.02049 0.10400 0.15721 -0.01992 114 4ZZ -0.00441 -0.21024 -0.18116 0.04409 0.09182 115 4XY 0.05044 0.07562 -0.36134 -0.03344 0.35729 116 4XZ 0.11711 0.47205 0.09319 0.15934 -0.21023 117 4YZ -0.03373 -0.11672 0.03398 0.09174 -0.06396 118 14 H 1S -0.08933 -0.22218 -0.01380 0.26134 0.08413 119 2S -0.01388 0.19861 -0.02845 0.21838 0.01060 120 15 H 1S 0.05631 0.26400 -0.18429 0.10870 0.02578 121 2S 0.01875 -0.07195 -0.03856 -0.09035 -0.02428 122 16 C 1S -0.00977 -0.00432 0.04168 -0.01375 -0.01259 123 2S -0.09285 0.05155 0.27387 -0.54299 -0.08303 124 2PX 0.01693 0.03999 0.01927 -0.03473 -0.04056 125 2PY 0.00379 -0.02785 -0.02498 -0.06592 -0.01136 126 2PZ 0.03317 -0.03788 0.06544 0.09668 -0.06728 127 3S 0.15212 -0.03630 -1.99985 1.17329 1.29967 128 3PX 0.01618 -0.08981 0.34400 0.52934 -0.00070 129 3PY -0.01478 0.04348 -0.58480 0.21162 0.16675 130 3PZ -0.10034 -0.07652 0.23411 -0.16365 -0.43091 131 4XX 0.06551 0.15973 -0.06982 0.30967 0.09559 132 4YY -0.06529 0.02143 -0.10372 -0.15586 0.01532 133 4ZZ -0.00473 -0.21140 0.18025 -0.04490 -0.09004 134 4XY -0.05010 -0.07387 -0.36133 -0.03279 0.35412 135 4XZ 0.11750 0.47325 -0.08988 -0.15752 0.20986 136 4YZ 0.03295 0.11663 0.03447 0.09265 -0.06578 137 17 H 1S -0.08985 -0.22170 0.01248 -0.26131 -0.08618 138 2S -0.01395 0.19935 0.02988 -0.21811 -0.00985 139 18 H 1S 0.05598 0.26290 0.18608 -0.10778 -0.02589 140 2S 0.01870 -0.07286 0.03806 0.08942 0.02596 141 19 O 1S 0.00721 -0.00895 -0.00759 0.02659 -0.00227 142 2S -0.08623 0.08182 0.00268 -0.09962 -0.22511 143 2PX -0.00899 -0.03001 -0.02610 0.14050 0.05402 144 2PY 0.03746 -0.01679 -0.01968 0.07534 0.01608 145 2PZ -0.01173 0.02992 -0.03890 0.06535 -0.00611 146 3S 0.14270 -0.01776 0.33973 -0.72795 0.74890 147 3PX -0.12998 0.13813 -0.10912 0.00600 -0.31829 148 3PY -0.00931 -0.03537 -0.02856 0.11720 -0.11438 149 3PZ -0.03096 -0.05088 0.04043 0.02461 -0.03591 150 4XX 0.42159 -0.18591 -0.04935 0.11584 -0.06838 151 4YY -0.02736 0.02047 -0.02667 0.01157 -0.07611 152 4ZZ -0.37382 0.13680 0.05413 -0.04776 0.10479 153 4XY -0.08725 0.04905 0.09539 0.07027 0.08376 154 4XZ -0.14163 0.10079 -0.08465 0.25963 -0.02431 155 4YZ 0.05446 -0.00999 -0.13811 -0.04914 -0.12773 156 20 O 1S 0.00719 -0.00888 0.00752 -0.02668 0.00237 157 2S -0.08591 0.08152 -0.00187 0.09950 0.22628 158 2PX -0.00915 -0.02950 0.02575 -0.14080 -0.05343 159 2PY -0.03737 0.01658 -0.01966 0.07553 0.01652 160 2PZ -0.01202 0.02989 0.03910 -0.06524 0.00620 161 3S 0.14244 -0.01879 -0.34022 0.72944 -0.75241 162 3PX -0.12986 0.13727 0.11060 -0.00537 0.31854 163 3PY 0.00954 0.03497 -0.02823 0.11807 -0.11589 164 3PZ -0.03047 -0.05010 -0.04083 -0.02488 0.03713 165 4XX 0.42071 -0.18603 0.04807 -0.11571 0.06524 166 4YY -0.02727 0.02034 0.02712 -0.01124 0.07615 167 4ZZ -0.37302 0.13726 -0.05350 0.04680 -0.10084 168 4XY 0.08655 -0.05037 0.09494 0.07117 0.08097 169 4XZ -0.14142 0.10108 0.08553 -0.25917 0.02545 170 4YZ -0.05302 0.01138 -0.13807 -0.04966 -0.12393 171 21 C 1S -0.00959 0.00555 0.00003 0.00001 0.00002 172 2S -0.16194 0.09056 0.00045 -0.00047 0.00130 173 2PX 0.00260 0.00026 0.00003 0.00022 -0.00041 174 2PY 0.00000 -0.00003 0.00457 -0.00977 -0.03643 175 2PZ -0.00141 0.00244 0.00000 0.00014 -0.00005 176 3S 0.38688 -0.22429 -0.00123 -0.00008 -0.00142 177 3PX -0.32402 0.11944 0.00042 -0.00040 0.00180 178 3PY 0.00024 -0.00032 0.00690 0.05136 0.05225 179 3PZ -0.03510 0.15629 0.00075 0.00040 -0.00053 180 4XX 0.29847 -0.12548 -0.00017 0.00035 -0.00367 181 4YY 0.09782 -0.09031 -0.00022 0.00009 -0.00061 182 4ZZ -0.39306 0.21780 0.00039 -0.00030 0.00400 183 4XY -0.00093 -0.00069 0.14365 -0.00858 0.15776 184 4XZ 0.16898 -0.11115 -0.00042 -0.00028 0.00048 185 4YZ 0.00123 0.00092 -0.17268 -0.09570 -0.21591 186 22 H 1S -0.02193 0.01276 -0.00003 -0.00012 0.00146 187 2S 0.08749 0.00438 0.00015 0.00033 -0.00131 188 23 H 1S 0.17650 -0.12108 -0.00038 -0.00005 -0.00200 189 2S -0.13349 -0.03354 -0.00013 -0.00018 0.00141 156 157 158 159 160 V V V V V Eigenvalues -- 2.32075 2.38544 2.40986 2.41150 2.44510 1 1 C 1S -0.01535 0.01402 0.01845 0.00294 -0.00552 2 2S -0.20976 0.06295 0.14552 -0.06017 0.03228 3 2PX -0.04201 -0.04815 0.07087 -0.01946 -0.02662 4 2PY -0.14315 0.01356 -0.11608 -0.05434 0.03683 5 2PZ 0.05194 -0.02044 0.03338 0.00646 -0.02297 6 3S 0.43386 -0.66442 -0.69016 -0.04140 -0.53375 7 3PX 0.10889 -0.03587 -0.27739 0.00904 -0.20869 8 3PY 0.09224 -0.49257 -0.38492 0.08622 -0.05746 9 3PZ 0.24254 0.03615 -0.29164 0.04682 -0.11936 10 4XX -0.41645 0.11435 -0.11049 -0.12617 -0.07764 11 4YY 0.21126 -0.07148 -0.12934 0.09988 0.08786 12 4ZZ 0.15765 -0.07714 0.24902 0.03205 -0.01568 13 4XY 0.05199 -0.27125 0.44604 0.00186 -0.08528 14 4XZ 0.11770 -0.05488 -0.01007 -0.01897 0.10484 15 4YZ -0.15075 0.05531 -0.23938 -0.06163 0.14221 16 2 C 1S 0.01075 -0.00769 0.02612 -0.00143 -0.01415 17 2S 0.06692 -0.03370 -0.03457 0.03480 -0.28166 18 2PX 0.03097 -0.02406 -0.11384 0.00876 0.00829 19 2PY 0.03122 -0.01694 -0.04348 0.02067 -0.03316 20 2PZ 0.02383 0.01720 -0.23488 0.03091 0.08045 21 3S -0.44784 -0.25078 -0.50970 -0.00110 1.33336 22 3PX 0.16666 0.08733 0.12969 -0.07882 -0.11395 23 3PY -0.34212 0.08785 -0.11456 -0.05771 0.75702 24 3PZ -0.12327 -0.04503 -0.32764 0.02614 0.42409 25 4XX -0.35905 0.18524 -0.07415 -0.18590 -0.06376 26 4YY -0.00143 -0.20052 0.04871 0.06497 0.09711 27 4ZZ 0.36075 -0.02624 0.09817 0.11701 0.02376 28 4XY 0.03511 -0.06255 0.06239 -0.04817 0.03762 29 4XZ -0.17380 -0.03332 -0.19161 -0.00524 0.12590 30 4YZ -0.31451 -0.16796 -0.13704 -0.02765 0.14864 31 3 C 1S 0.01126 0.00794 -0.02584 -0.00202 0.01501 32 2S 0.07132 0.03485 0.03501 0.03604 0.28368 33 2PX 0.03378 0.02402 0.11346 0.01147 -0.00815 34 2PY -0.03038 -0.01662 -0.04337 -0.02188 -0.03174 35 2PZ 0.02595 -0.01738 0.23354 0.03658 -0.08167 36 3S -0.49898 0.24252 0.50163 0.01044 -1.35815 37 3PX 0.16891 -0.08736 -0.12840 -0.08227 0.11686 38 3PY 0.37121 0.09066 -0.11410 0.05625 0.76418 39 3PZ -0.12962 0.04440 0.32560 0.03351 -0.42667 40 4XX -0.35785 -0.18382 0.07899 -0.18437 0.07040 41 4YY -0.00137 0.20096 -0.05124 0.06396 -0.10292 42 4ZZ 0.35766 0.02444 -0.10030 0.11474 -0.02404 43 4XY -0.03285 -0.06271 0.06045 0.05009 0.03441 44 4XZ -0.16652 0.03308 0.19085 -0.00040 -0.12808 45 4YZ 0.31552 -0.16779 -0.13634 0.02424 0.15168 46 4 C 1S -0.01616 -0.01413 -0.01861 0.00248 0.00518 47 2S -0.22475 -0.06287 -0.14467 -0.06439 -0.03348 48 2PX -0.04427 0.04845 -0.07073 -0.02115 0.02687 49 2PY 0.14177 0.01334 -0.11710 0.05169 0.03634 50 2PZ 0.04897 0.02044 -0.03372 0.00570 0.02316 51 3S 0.51067 0.66758 0.69388 -0.02178 0.54535 52 3PX 0.14158 0.03681 0.27768 0.01630 0.21317 53 3PY -0.12181 -0.49202 -0.38337 -0.09742 -0.05525 54 3PZ 0.27067 -0.03579 0.29093 0.05419 0.12273 55 4XX -0.41413 -0.11383 0.11371 -0.12359 0.07955 56 4YY 0.21134 0.07092 0.12663 0.10267 -0.09055 57 4ZZ 0.15621 0.07707 -0.24990 0.02663 0.01650 58 4XY -0.05545 -0.27097 0.44539 0.00871 -0.08577 59 4XZ 0.12223 0.05564 0.01196 -0.01865 -0.09995 60 4YZ 0.15854 0.05470 -0.24038 0.05610 0.14070 61 5 H 1S -0.00333 0.09797 -0.10926 0.04617 -0.06110 62 2S 0.05021 -0.07805 -0.13055 0.02437 0.02906 63 6 H 1S -0.00047 -0.09864 0.10735 0.04869 0.05805 64 2S 0.06224 0.07855 0.13033 0.02787 -0.02779 65 7 C 1S 0.00025 0.01650 0.01353 -0.00636 0.02633 66 2S -0.09720 0.51728 0.09728 -0.11194 -0.34224 67 2PX 0.00980 0.02658 -0.05826 -0.00263 -0.04514 68 2PY -0.04319 -0.04522 -0.04144 -0.01904 -0.17476 69 2PZ 0.00268 0.13833 0.00773 -0.00626 -0.07810 70 3S 0.07051 -2.01018 -0.74648 0.21803 -0.76882 71 3PX 0.08884 -0.54678 -0.14202 -0.10281 -0.58117 72 3PY 0.08910 -1.10410 -0.30522 -0.07218 -0.76135 73 3PZ 0.11027 -0.89527 -0.23364 0.15269 0.06623 74 4XX -0.05984 -0.30057 -0.11318 -0.30767 -0.18107 75 4YY 0.04997 -0.03299 -0.05501 0.03182 -0.26280 76 4ZZ 0.04735 0.22404 0.15533 0.28870 0.53303 77 4XY 0.00075 -0.04782 -0.09802 0.06561 -0.36042 78 4XZ 0.06358 0.00333 0.03455 0.08656 0.03721 79 4YZ -0.04996 0.03137 0.07145 -0.01471 0.21907 80 8 H 1S 0.02429 -0.17658 -0.05217 -0.12143 -0.21498 81 2S 0.04184 -0.36842 -0.09704 0.03944 -0.07328 82 9 C 1S -0.00017 -0.01652 -0.01342 -0.00684 -0.02629 83 2S -0.10689 -0.51826 -0.09494 -0.11713 0.34279 84 2PX 0.00889 -0.02685 0.05822 -0.00146 0.04405 85 2PY 0.04315 -0.04491 -0.04184 0.01757 -0.17484 86 2PZ 0.00060 -0.13853 -0.00756 -0.00726 0.07791 87 3S 0.11503 2.01180 0.74242 0.25010 0.76777 88 3PX 0.10206 0.54594 0.14422 -0.09520 0.58204 89 3PY -0.10929 -1.10596 -0.30702 0.05581 -0.76246 90 3PZ 0.13506 0.89369 0.22971 0.16449 -0.06772 91 4XX -0.05759 0.30123 0.12078 -0.30351 0.18060 92 4YY 0.04972 0.03306 0.05402 0.03370 0.26279 93 4ZZ 0.04708 -0.22461 -0.16226 0.28348 -0.53263 94 4XY 0.00051 -0.04817 -0.09652 -0.06859 -0.36013 95 4XZ 0.06251 -0.00431 -0.03696 0.08580 -0.03745 96 4YZ 0.04910 0.03232 0.07175 0.01624 0.22078 97 10 H 1S 0.02717 0.17717 0.05531 -0.11893 0.21570 98 2S 0.04919 0.36784 0.09571 0.04475 0.07303 99 11 H 1S 0.01478 -0.13762 -0.00510 -0.03328 0.00439 100 2S -0.14562 -0.00159 0.00988 -0.02803 -0.12066 101 12 H 1S 0.01692 0.13798 0.00715 -0.03274 0.00031 102 2S -0.13968 0.00128 -0.00974 -0.02805 0.11893 103 13 C 1S -0.00881 0.04145 0.04706 0.00753 -0.05736 104 2S 0.15180 0.28351 0.30474 0.06790 -0.46903 105 2PX -0.00689 0.05899 -0.00074 -0.00599 -0.02171 106 2PY -0.06447 0.05846 0.10031 -0.01882 -0.05126 107 2PZ -0.02476 -0.02169 0.01428 0.01980 -0.03618 108 3S 0.08801 -1.27722 -1.59152 -0.20278 2.56924 109 3PX 0.05469 -0.00130 0.45764 0.07678 -0.24094 110 3PY 0.02215 0.59293 0.36442 -0.02191 -0.72875 111 3PZ -0.11812 0.47770 0.57185 0.01339 -0.80164 112 4XX 0.01661 0.29175 0.48830 0.05622 -0.25017 113 4YY -0.19506 -0.13961 -0.20739 -0.01746 0.15619 114 4ZZ 0.13122 -0.14687 -0.25817 -0.03951 0.12922 115 4XY 0.11718 0.23626 0.11199 0.06649 0.01360 116 4XZ -0.01630 0.15843 0.02351 -0.05692 0.08024 117 4YZ 0.06843 -0.42933 0.23624 0.02384 0.17220 118 14 H 1S -0.09073 -0.14291 -0.23355 -0.05985 -0.04971 119 2S 0.02529 0.04197 -0.02727 0.10995 0.01330 120 15 H 1S 0.00013 0.23716 0.07368 0.01696 -0.10186 121 2S 0.08180 -0.22897 0.02533 0.04366 0.06718 122 16 C 1S -0.00853 -0.04157 -0.04735 0.00630 0.05692 123 2S 0.15078 -0.28427 -0.30693 0.05894 0.46627 124 2PX -0.00619 -0.05913 0.00078 -0.00613 0.02086 125 2PY 0.06411 0.05812 0.09974 0.02118 -0.05212 126 2PZ -0.02260 0.02134 -0.01491 0.01979 0.03481 127 3S 0.06427 1.28161 1.59994 -0.16068 -2.55582 128 3PX 0.05842 0.00085 -0.45932 0.06661 0.23969 129 3PY -0.02527 0.59332 0.36466 0.03218 -0.73174 130 3PZ -0.10862 -0.47863 -0.57380 -0.00153 0.79203 131 4XX 0.01723 -0.29232 -0.49023 0.04410 0.24751 132 4YY -0.19665 0.14055 0.20630 -0.01243 -0.15797 133 4ZZ 0.13253 0.14644 0.26122 -0.03274 -0.12470 134 4XY -0.12564 0.23735 0.11389 -0.06308 0.01331 135 4XZ -0.02280 -0.15690 -0.02038 -0.05852 -0.07528 136 4YZ -0.06735 -0.42886 0.23689 -0.01892 0.17404 137 17 H 1S -0.09076 0.14306 0.23456 -0.05405 0.04884 138 2S 0.02409 -0.04225 0.02473 0.11011 -0.01292 139 18 H 1S -0.00035 -0.23701 -0.07367 0.01432 0.10365 140 2S 0.08174 0.22876 -0.02608 0.04380 -0.06661 141 19 O 1S 0.00526 0.01586 0.00533 -0.00599 -0.00306 142 2S 0.07225 0.02056 0.07859 0.05228 0.21876 143 2PX 0.01918 0.07050 0.00709 -0.05531 -0.00889 144 2PY -0.01933 0.02125 -0.01175 -0.00563 -0.09154 145 2PZ 0.00119 0.00504 -0.03144 0.04098 -0.03500 146 3S -0.20816 -0.63065 -0.31997 -0.02275 -0.43734 147 3PX 0.02730 0.01323 0.03054 0.22823 -0.02010 148 3PY 0.07145 0.14152 0.09753 -0.04594 0.30760 149 3PZ 0.06908 0.10098 0.12261 -0.16664 0.16899 150 4XX -0.11552 0.19591 0.06398 -0.20698 0.23676 151 4YY -0.01088 -0.00053 -0.01338 -0.00466 -0.08381 152 4ZZ 0.17009 -0.11852 -0.01313 0.18687 -0.14162 153 4XY 0.11422 0.07175 0.04543 -0.25518 -0.03474 154 4XZ 0.03413 0.09340 -0.05325 0.07995 -0.10245 155 4YZ -0.14688 -0.11721 -0.11443 0.36523 -0.23304 156 20 O 1S 0.00503 -0.01592 -0.00519 -0.00621 0.00300 157 2S 0.06820 -0.02063 -0.07943 0.05012 -0.21881 158 2PX 0.01932 -0.07051 -0.00577 -0.05587 0.00899 159 2PY 0.01941 0.02133 -0.01186 0.00528 -0.09139 160 2PZ 0.00059 -0.00505 0.03047 0.04165 0.03515 161 3S -0.18777 0.63130 0.31960 -0.01085 0.43849 162 3PX 0.02100 -0.01301 -0.03573 0.22737 0.01985 163 3PY -0.06812 0.14216 0.09642 0.04975 0.30762 164 3PZ 0.06825 -0.10045 -0.11823 -0.16990 -0.16877 165 4XX -0.11893 -0.19586 -0.05896 -0.20928 -0.23648 166 4YY -0.01260 0.00102 0.01376 -0.00340 0.08390 167 4ZZ 0.17384 0.11769 0.00829 0.18651 0.14077 168 4XY -0.11571 0.07150 0.03913 0.25637 -0.03452 169 4XZ 0.03182 -0.09300 0.05134 0.08051 0.10261 170 4YZ 0.14879 -0.11662 -0.10552 -0.36902 -0.23402 171 21 C 1S 0.00107 0.00003 -0.00002 0.00149 0.00000 172 2S 0.12986 -0.00005 -0.00084 0.09771 0.00130 173 2PX -0.04716 0.00010 0.00005 -0.01591 -0.00042 174 2PY 0.00039 0.00278 0.01812 0.00027 0.04648 175 2PZ -0.00362 0.00019 0.00044 -0.03458 -0.00003 176 3S -0.11422 -0.00073 0.00172 -0.16376 -0.00136 177 3PX 0.17404 0.00025 -0.00111 0.13223 0.00146 178 3PY -0.00026 0.04499 0.01012 0.00010 -0.00284 179 3PZ -0.08237 -0.00003 -0.00137 0.09048 -0.00047 180 4XX -0.30909 -0.00084 -0.00783 0.64520 0.00068 181 4YY -0.06502 -0.00002 0.00044 -0.03321 -0.00020 182 4ZZ 0.34398 0.00090 0.00750 -0.63179 -0.00087 183 4XY -0.00196 -0.00525 0.04045 0.00036 0.03208 184 4XZ 0.04511 -0.00008 0.00220 -0.18311 -0.00013 185 4YZ 0.00182 -0.05024 -0.08330 -0.00039 -0.00230 186 22 H 1S 0.11632 0.00039 0.00425 -0.35583 -0.00046 187 2S -0.12889 -0.00016 -0.00159 0.11127 -0.00042 188 23 H 1S -0.15044 -0.00054 -0.00439 0.36812 0.00068 189 2S 0.13090 0.00052 0.00277 -0.21175 0.00030 161 162 163 164 165 V V V V V Eigenvalues -- 2.45768 2.48412 2.52544 2.54761 2.59563 1 1 C 1S 0.02403 -0.02688 0.01326 -0.01776 0.01021 2 2S 0.12927 0.05048 0.34395 -0.29342 0.05226 3 2PX 0.00717 -0.03632 0.05756 -0.12529 -0.05149 4 2PY -0.01746 0.14225 0.00615 0.08387 0.06696 5 2PZ 0.00084 -0.01026 0.04769 -0.07137 -0.03037 6 3S -0.80795 -1.17981 -0.89271 -0.62217 -0.32615 7 3PX -0.31941 -0.73160 -0.43786 -0.30838 -0.14185 8 3PY 0.14235 -0.17787 -0.13380 0.21591 -0.00490 9 3PZ -0.27284 -0.74363 -0.28307 -0.47973 -0.07465 10 4XX -0.09148 -0.18469 -0.11123 -0.04783 -0.02875 11 4YY 0.14127 0.24998 0.00222 0.13255 -0.04822 12 4ZZ -0.05232 -0.12370 0.02684 -0.04420 0.07966 13 4XY -0.05314 -0.00603 -0.10421 0.02755 0.07893 14 4XZ -0.34141 0.23691 -0.13119 0.18007 -0.01650 15 4YZ -0.09311 0.02120 -0.02118 -0.03449 0.02205 16 2 C 1S -0.05818 -0.05553 0.01959 -0.03942 -0.01022 17 2S -0.13330 -1.11477 0.20087 -1.14332 -0.05106 18 2PX -0.00043 -0.00359 -0.00064 0.02133 -0.02808 19 2PY 0.08137 -0.17142 0.03693 -0.23406 0.00514 20 2PZ 0.08619 0.01927 -0.11291 -0.01405 -0.00929 21 3S 1.73427 3.38906 -0.75558 2.62605 0.27746 22 3PX -0.11645 0.16576 -0.47050 -0.23033 -0.07420 23 3PY 0.46634 1.74415 -0.23403 1.65099 0.21460 24 3PZ 0.27237 0.19490 -0.29263 -0.05383 -0.08866 25 4XX -0.43363 0.11105 0.04142 0.13941 0.00522 26 4YY 0.41321 -0.06154 -0.05850 0.01004 -0.15316 27 4ZZ -0.01148 0.13733 0.02298 0.11065 0.16617 28 4XY -0.21665 0.09596 0.08603 0.06904 0.02943 29 4XZ 0.17317 -0.03985 -0.08578 0.06889 0.11200 30 4YZ 0.26478 0.00506 -0.17445 -0.09079 -0.05252 31 3 C 1S -0.05907 0.05486 -0.01956 0.03934 -0.01015 32 2S -0.15004 1.11314 -0.20125 1.14304 -0.05383 33 2PX -0.00064 0.00330 0.00065 -0.02173 -0.02767 34 2PY -0.07874 -0.17231 0.03679 -0.23416 -0.00413 35 2PZ 0.08563 -0.01819 0.11309 0.01405 -0.00925 36 3S 1.77974 -3.36817 0.75543 -2.62310 0.27717 37 3PX -0.11485 -0.16611 0.47053 0.23112 -0.07442 38 3PY -0.48925 1.73845 -0.23455 1.64958 -0.21649 39 3PZ 0.26949 -0.18849 0.29174 0.05781 -0.08910 40 4XX -0.43065 -0.11814 -0.04182 -0.14073 0.00615 41 4YY 0.41173 0.06829 0.05914 -0.00873 -0.15366 42 4ZZ -0.01063 -0.13717 -0.02296 -0.11050 0.16684 43 4XY 0.21677 0.09860 0.08588 0.06968 -0.03072 44 4XZ 0.17277 0.04227 0.08551 -0.06821 0.11134 45 4YZ -0.26222 0.00211 -0.17424 -0.09132 0.05195 46 4 C 1S 0.02372 0.02716 -0.01327 0.01781 0.00993 47 2S 0.12829 -0.04797 -0.34397 0.29426 0.05085 48 2PX 0.00613 0.03683 -0.05754 0.12545 -0.05161 49 2PY 0.01551 0.14255 0.00637 0.08365 -0.06742 50 2PZ 0.00046 0.01089 -0.04753 0.07160 -0.03045 51 3S -0.82297 1.16874 0.89299 0.61968 -0.31801 52 3PX -0.32920 0.72688 0.43779 0.30796 -0.14004 53 3PY -0.14033 -0.18152 -0.13473 0.21442 0.00185 54 3PZ -0.28401 0.73931 0.28303 0.47911 -0.07324 55 4XX -0.09321 0.18289 0.11068 0.04773 -0.02943 56 4YY 0.14352 -0.24812 -0.00191 -0.13232 -0.04671 57 4ZZ -0.05353 0.12328 -0.02659 0.04388 0.07890 58 4XY 0.05405 -0.00543 -0.10449 0.02764 -0.07927 59 4XZ -0.33902 -0.24131 0.13108 -0.18065 -0.01459 60 4YZ 0.09517 0.02253 -0.02108 -0.03429 -0.02271 61 5 H 1S 0.21154 -0.17114 0.07860 -0.09291 -0.02175 62 2S -0.10726 -0.21151 -0.15222 -0.05123 -0.01009 63 6 H 1S 0.21006 0.17404 -0.07858 0.09339 -0.02277 64 2S -0.11091 0.20980 0.15223 0.05102 -0.00909 65 7 C 1S 0.00072 0.04531 0.01895 0.03863 0.03187 66 2S -0.08929 0.86042 0.23336 0.69395 0.06375 67 2PX 0.04568 0.07639 0.01141 0.07839 -0.18824 68 2PY -0.00313 -0.08249 -0.03976 -0.03005 0.13926 69 2PZ -0.02084 0.15246 0.08776 0.09507 -0.06402 70 3S 0.02934 -3.33406 -1.62731 -2.44887 -0.67003 71 3PX -0.06826 0.04993 -0.84798 0.37506 -0.37154 72 3PY 0.01210 -1.23701 -1.27566 -0.81663 -0.22164 73 3PZ 0.00996 -1.38256 -0.86284 -0.66345 -0.52134 74 4XX 0.04546 0.13546 -0.03232 -0.24998 -0.09954 75 4YY -0.01189 -0.07646 -0.06282 -0.03066 0.09952 76 4ZZ -0.01136 -0.20546 0.06059 0.18247 0.02338 77 4XY -0.00034 -0.19842 -0.18521 0.34207 -0.05731 78 4XZ -0.04789 0.10304 -0.10516 0.24281 -0.35687 79 4YZ -0.03037 0.25139 0.10378 -0.25089 -0.01552 80 8 H 1S 0.01548 -0.07374 -0.19530 0.05005 0.02567 81 2S 0.00732 -0.35302 -0.47626 -0.12062 -0.20484 82 9 C 1S 0.00098 -0.04535 -0.01894 -0.03858 0.03198 83 2S -0.07152 -0.86292 -0.23300 -0.69509 0.06699 84 2PX 0.04783 -0.07613 -0.01140 -0.07923 -0.18788 85 2PY 0.00156 -0.08191 -0.03962 -0.03006 -0.13868 86 2PZ -0.01773 -0.15306 -0.08787 -0.09558 -0.06346 87 3S -0.00798 3.33592 1.62671 2.44806 -0.67975 88 3PX -0.05759 -0.05246 0.84740 -0.37742 -0.37076 89 3PY -0.00664 -1.24037 -1.27752 -0.81832 0.22805 90 3PZ -0.01038 1.38076 0.86025 0.66130 -0.52402 91 4XX 0.04984 -0.13437 0.03216 0.25026 -0.10040 92 4YY -0.00881 0.07594 0.06262 0.03154 0.09896 93 4ZZ -0.02242 0.20540 -0.06041 -0.18335 0.02410 94 4XY -0.00290 -0.19786 -0.18553 0.34254 0.05762 95 4XZ -0.04687 -0.10508 0.10468 -0.24410 -0.35598 96 4YZ 0.03071 0.25181 0.10423 -0.25028 0.01648 97 10 H 1S 0.01803 0.07454 0.19553 -0.04972 0.02542 98 2S 0.00423 0.35281 0.47600 0.12051 -0.20614 99 11 H 1S -0.35179 -0.07579 -0.10703 -0.10052 0.09154 100 2S 0.15995 -0.30327 0.03474 -0.38433 0.05909 101 12 H 1S -0.35285 0.07060 0.10694 0.09969 0.09072 102 2S 0.15546 0.30592 -0.03475 0.38506 0.05833 103 13 C 1S 0.03130 -0.03187 0.06551 -0.01654 0.00382 104 2S 0.18327 -0.11602 0.54763 -0.06243 -0.21724 105 2PX 0.06057 0.01100 0.06042 0.05182 -0.02977 106 2PY -0.04600 -0.00676 0.10088 0.03784 0.02327 107 2PZ 0.08685 -0.13402 -0.04722 -0.13264 0.11113 108 3S -0.94783 2.10251 -2.53649 1.51543 0.01691 109 3PX 0.05032 -0.50593 -0.72455 -0.93376 0.19074 110 3PY -0.10405 -0.37134 0.79756 -0.38582 -0.08598 111 3PZ 0.59602 -0.57609 1.12172 -0.09884 -0.18058 112 4XX 0.17511 -0.04380 0.04946 -0.03567 0.08196 113 4YY 0.11151 0.07331 -0.27120 -0.06450 0.01275 114 4ZZ -0.29164 -0.03499 0.18688 0.09731 -0.01329 115 4XY -0.02234 0.11200 -0.33876 -0.00806 0.04127 116 4XZ -0.34519 0.08017 -0.49472 -0.28408 -0.00575 117 4YZ 0.11469 0.02181 -0.08294 0.15333 0.04788 118 14 H 1S 0.07483 -0.13855 0.53848 0.12349 -0.10139 119 2S -0.02736 0.22267 -0.05062 0.20373 0.07435 120 15 H 1S -0.12250 -0.06459 -0.35525 -0.36391 0.02343 121 2S -0.05502 -0.15131 -0.21267 -0.21308 0.14524 122 16 C 1S 0.03132 0.03226 -0.06550 0.01663 0.00388 123 2S 0.18577 0.11837 -0.54779 0.06233 -0.21616 124 2PX 0.06108 -0.01019 -0.06029 -0.05178 -0.02931 125 2PY 0.04530 -0.00645 0.10082 0.03763 -0.02354 126 2PZ 0.08491 0.13517 0.04740 0.13321 0.11077 127 3S -0.93756 -2.11439 2.53706 -1.51771 0.01513 128 3PX 0.04317 0.50689 0.72454 0.93459 0.18670 129 3PY 0.10200 -0.37134 0.79891 -0.38601 0.08624 130 3PZ 0.59503 0.58275 -1.12082 0.09870 -0.17851 131 4XX 0.17584 0.04601 -0.04944 0.03636 0.08196 132 4YY 0.11101 -0.07203 0.27191 0.06446 0.01285 133 4ZZ -0.29234 0.03131 -0.18755 -0.09784 -0.01354 134 4XY 0.02152 0.11234 -0.33924 -0.00844 -0.04164 135 4XZ -0.34701 -0.08472 0.49402 0.28308 -0.00678 136 4YZ -0.11239 0.02024 -0.08226 0.15312 -0.04813 137 17 H 1S 0.07420 0.13952 -0.53848 -0.12345 -0.10067 138 2S -0.02399 -0.22319 0.05059 -0.20389 0.07573 139 18 H 1S -0.12397 0.06297 0.35524 0.36372 0.02254 140 2S -0.05831 0.15074 0.21263 0.21351 0.14398 141 19 O 1S 0.00247 -0.00372 0.02151 -0.00177 -0.05759 142 2S -0.04872 0.04415 -0.00207 -0.12174 -0.89056 143 2PX 0.00187 -0.01288 0.08154 0.02543 -0.01344 144 2PY 0.01755 0.00605 0.00359 0.02710 0.10439 145 2PZ -0.01843 0.04412 -0.04352 0.00891 -0.01275 146 3S 0.05257 -0.52503 -0.65077 0.01506 2.90768 147 3PX -0.00954 0.32686 -0.05660 0.08477 -0.18679 148 3PY -0.04664 0.02666 0.22647 -0.11665 -1.25876 149 3PZ 0.02680 -0.08364 0.19476 0.03199 -0.02678 150 4XX -0.00711 -0.35143 -0.01605 0.18983 -0.27166 151 4YY 0.04897 0.08993 -0.06204 0.12400 0.42566 152 4ZZ -0.01984 0.25411 0.19773 -0.30838 -0.43063 153 4XY 0.02919 0.04822 0.04332 0.06029 0.06211 154 4XZ -0.02051 0.36114 0.01665 0.05182 0.25206 155 4YZ -0.08096 -0.00580 -0.17538 0.05426 -0.03528 156 20 O 1S 0.00246 0.00366 -0.02150 0.00156 -0.05760 157 2S -0.05149 -0.04590 0.00241 0.11867 -0.89150 158 2PX 0.00185 0.01291 -0.08165 -0.02546 -0.01333 159 2PY -0.01900 0.00584 0.00348 0.02689 -0.10443 160 2PZ -0.01718 -0.04435 0.04357 -0.00887 -0.01291 161 3S 0.05202 0.52966 0.64972 -0.00498 2.90858 162 3PX -0.00452 -0.32717 0.05698 -0.08534 -0.18604 163 3PY 0.05103 0.02890 0.22672 -0.11259 1.25936 164 3PZ 0.02296 0.08417 -0.19479 -0.03249 -0.02473 165 4XX -0.01548 0.35118 0.01596 -0.19054 -0.27129 166 4YY 0.05135 -0.08862 0.06284 -0.12314 0.42588 167 4ZZ -0.01420 -0.25536 -0.19835 0.30720 -0.43110 168 4XY -0.03030 0.04778 0.04334 0.06028 -0.06225 169 4XZ -0.01378 -0.36085 -0.01656 -0.05050 0.25283 170 4YZ 0.07737 -0.00386 -0.17490 0.05374 0.03695 171 21 C 1S 0.00489 0.00011 -0.00002 0.00016 0.08207 172 2S -0.17554 -0.00113 -0.00051 -0.00046 -0.29241 173 2PX 0.07224 0.00067 0.00011 0.00066 0.37373 174 2PY 0.00065 -0.05190 0.01247 -0.06102 -0.00026 175 2PZ 0.02391 0.00041 0.00003 0.00056 0.35300 176 3S 0.08108 -0.00148 0.00097 -0.00400 -2.19259 177 3PX -0.14401 0.00018 -0.00062 0.00146 0.93037 178 3PY 0.00115 -0.15581 0.09798 -0.12605 -0.00050 179 3PZ 0.07497 0.00054 0.00008 0.00082 0.48114 180 4XX -0.13683 -0.00107 -0.00001 -0.00008 0.01519 181 4YY 0.03576 0.00033 0.00044 -0.00038 0.08320 182 4ZZ 0.16615 0.00126 -0.00028 0.00080 0.07657 183 4XY -0.00135 0.24316 0.10784 -0.00726 0.00033 184 4XZ -0.00026 -0.00045 0.00004 -0.00102 -0.61931 185 4YZ 0.00034 -0.09492 -0.24693 0.21558 0.00000 186 22 H 1S 0.08120 0.00052 0.00006 -0.00005 -0.06762 187 2S 0.04604 0.00011 0.00012 0.00016 0.04222 188 23 H 1S -0.10827 -0.00074 -0.00020 0.00001 0.12043 189 2S -0.01708 0.00023 -0.00004 0.00028 0.08707 166 167 168 169 170 V V V V V Eigenvalues -- 2.62922 2.67333 2.69127 2.69856 2.70413 1 1 C 1S 0.03762 -0.08040 -0.02047 -0.02270 0.05439 2 2S -0.03685 -0.33255 -0.07768 0.08562 0.06580 3 2PX -0.27016 0.07822 0.02980 0.15255 -0.01622 4 2PY 0.27569 0.19282 -0.07167 -0.02656 -0.26759 5 2PZ -0.20450 0.04030 0.04043 0.14954 -0.02763 6 3S -1.01255 4.59399 1.08559 0.91428 -2.20693 7 3PX -0.45586 1.32284 0.47186 0.32599 -0.50726 8 3PY 0.05134 1.55799 -0.03489 -0.38487 -0.85878 9 3PZ -0.41248 1.30049 0.69418 0.27647 -0.36714 10 4XX -0.08506 -0.09871 -0.14148 0.13150 0.37169 11 4YY -0.08650 0.45416 -0.11803 -0.20570 -0.51310 12 4ZZ 0.15857 -0.29833 0.20976 0.17971 0.15087 13 4XY 0.32434 0.14113 -0.08254 -0.09013 -0.12942 14 4XZ -0.25089 0.37279 0.24244 0.38858 -0.10778 15 4YZ 0.24675 0.30768 -0.25992 -0.12377 0.28531 16 2 C 1S -0.05644 0.04423 0.02695 -0.00359 0.01303 17 2S 0.03478 0.56476 0.10342 -0.04764 -0.23207 18 2PX -0.18079 0.08567 0.10044 0.17903 -0.13124 19 2PY 0.14654 0.04924 -0.05388 -0.05643 -0.07779 20 2PZ -0.10860 0.08224 0.09875 0.25087 -0.13693 21 3S 1.46404 -2.97027 -1.32538 -0.12841 0.67746 22 3PX -0.35755 0.41281 0.38627 0.59177 -0.13462 23 3PY 0.69104 -1.64967 -0.63935 -0.01606 0.56808 24 3PZ -0.10401 0.15767 -0.15563 0.84718 -0.21596 25 4XX 0.04037 0.15241 -0.15510 -0.20859 0.34364 26 4YY -0.38806 -0.14023 -0.08153 -0.24168 0.10023 27 4ZZ 0.27713 -0.07420 0.16026 0.39472 -0.34826 28 4XY -0.19244 0.15511 0.13675 0.42444 -0.03961 29 4XZ 0.64441 -0.16935 -0.11291 -0.03115 0.02907 30 4YZ -0.18080 0.14405 -0.15799 0.50563 -0.02001 31 3 C 1S -0.05646 -0.04407 -0.02708 -0.00346 -0.01313 32 2S 0.03475 -0.56470 -0.10342 -0.04965 0.23187 33 2PX -0.18132 -0.08537 -0.10026 0.17848 0.13196 34 2PY -0.14609 0.04976 -0.05372 0.05662 -0.07809 35 2PZ -0.10895 -0.08218 -0.09829 0.25026 0.13820 36 3S 1.46802 2.96559 1.32797 -0.12491 -0.67507 37 3PX -0.35903 -0.41409 -0.38639 0.59182 0.13787 38 3PY -0.69298 -1.64659 -0.64081 0.01020 0.56621 39 3PZ -0.10559 -0.16072 0.15757 0.84567 0.22242 40 4XX 0.03977 -0.15149 0.15497 -0.20787 -0.34547 41 4YY -0.38864 0.14009 0.07979 -0.23892 -0.10147 42 4ZZ 0.27795 0.07370 -0.15873 0.39184 0.35107 43 4XY 0.19143 0.15497 0.13565 -0.42451 -0.04123 44 4XZ 0.64566 0.16827 0.11462 -0.03259 -0.02833 45 4YZ 0.17922 0.14402 -0.15909 -0.50608 -0.02405 46 4 C 1S 0.03796 0.08033 0.02049 -0.02236 -0.05446 47 2S -0.03554 0.33264 0.07785 0.08608 -0.06495 48 2PX -0.27057 -0.07747 -0.03007 0.15253 0.01660 49 2PY -0.27383 0.19356 -0.07220 0.02835 -0.26786 50 2PZ -0.20491 -0.03964 -0.04062 0.14943 0.02783 51 3S -1.02679 -4.59151 -1.08486 0.89888 2.21015 52 3PX -0.45936 -1.32020 -0.47188 0.32357 0.50737 53 3PY -0.04385 1.56143 -0.03200 0.39161 -0.85768 54 3PZ -0.41503 -1.29675 -0.69415 0.27556 0.36646 55 4XX -0.08555 0.09901 0.14158 0.13397 -0.37123 56 4YY -0.08758 -0.45506 0.11792 -0.21047 0.51127 57 4ZZ 0.16001 0.29889 -0.20946 0.18171 -0.14900 58 4XY -0.32388 0.14162 -0.08269 0.09042 -0.12822 59 4XZ -0.25280 -0.37177 -0.24219 0.38879 0.10971 60 4YZ -0.24548 0.30712 -0.25927 0.12178 0.28680 61 5 H 1S -0.09903 -0.19289 0.03128 -0.12348 -0.02710 62 2S -0.09312 0.59580 0.13765 0.10478 -0.15621 63 6 H 1S -0.09835 0.19310 -0.03197 -0.12347 0.02635 64 2S -0.09476 -0.59550 -0.13745 0.10359 0.15659 65 7 C 1S -0.00630 -0.02316 -0.03308 0.00838 -0.03892 66 2S -0.09200 -0.14433 -0.07939 -0.04411 -0.03888 67 2PX 0.10733 -0.12298 -0.04314 -0.05346 0.04657 68 2PY -0.01213 0.18360 0.20370 0.02889 0.19168 69 2PZ 0.00850 -0.07180 -0.04002 -0.05670 0.00741 70 3S 0.29708 1.06730 1.26777 -0.16079 1.28768 71 3PX 0.04055 -0.03737 0.09453 -0.05439 0.04559 72 3PY -0.08072 0.67048 0.83745 0.06503 0.65002 73 3PZ 0.08223 0.36111 0.29351 -0.00794 0.07297 74 4XX 0.04642 -0.21060 -0.29471 -0.00813 -0.18447 75 4YY -0.02455 0.37415 0.43815 0.00935 0.41810 76 4ZZ 0.01268 -0.09794 -0.10654 0.00930 -0.22244 77 4XY 0.02932 0.04357 0.02421 0.08130 -0.09114 78 4XZ 0.11382 -0.16461 -0.00648 -0.03893 0.10084 79 4YZ 0.00175 -0.01158 0.13498 0.05592 0.14953 80 8 H 1S -0.06011 0.02842 -0.09022 -0.01160 -0.13241 81 2S -0.01008 0.18146 0.23678 0.07759 0.10796 82 9 C 1S -0.00662 0.02316 0.03306 0.00811 0.03896 83 2S -0.09397 0.14509 0.07919 -0.04396 0.03786 84 2PX 0.10770 0.12279 0.04328 -0.05327 -0.04682 85 2PY 0.01109 0.18301 0.20348 -0.03036 0.19164 86 2PZ 0.00821 0.07223 0.04032 -0.05673 -0.00754 87 3S 0.31095 -1.06822 -1.26698 -0.15324 -1.28773 88 3PX 0.04151 0.03718 -0.09442 -0.05458 -0.04576 89 3PY 0.07411 0.67243 0.83865 -0.06913 0.64948 90 3PZ 0.08590 -0.36115 -0.29190 -0.00835 -0.07088 91 4XX 0.04579 0.21036 0.29493 -0.01016 0.18439 92 4YY -0.02272 -0.37429 -0.43876 0.01312 -0.41846 93 4ZZ 0.01149 0.09792 0.10684 0.00762 0.22313 94 4XY -0.02973 0.04306 0.02341 -0.08095 -0.09208 95 4XZ 0.11383 0.16411 0.00666 -0.03843 -0.10120 96 4YZ -0.00237 -0.01263 0.13347 -0.05728 0.14764 97 10 H 1S -0.06045 -0.02855 0.08979 -0.01286 0.13213 98 2S -0.00847 -0.18223 -0.23670 0.07827 -0.10697 99 11 H 1S 0.20460 -0.02968 -0.04032 0.13537 0.01445 100 2S 0.05638 0.29526 0.22390 -0.06116 -0.14330 101 12 H 1S 0.20475 0.02940 0.04147 0.13527 -0.01373 102 2S 0.05604 -0.29578 -0.22413 -0.06180 0.14324 103 13 C 1S 0.02322 0.03643 -0.03972 0.04000 -0.00018 104 2S 0.02356 -0.06202 0.00647 -0.05425 -0.23721 105 2PX 0.04892 0.02091 -0.00815 0.06270 0.00585 106 2PY -0.11796 0.07558 -0.20485 -0.08049 -0.04991 107 2PZ 0.11295 0.10332 0.03810 0.18771 0.07933 108 3S -0.45070 -1.56308 0.42882 -0.78051 0.81269 109 3PX -0.02625 0.18824 0.30830 0.07270 0.19730 110 3PY 0.06082 0.57124 -0.54338 -0.19498 -0.61520 111 3PZ 0.32525 0.29491 0.24916 0.43739 -0.07276 112 4XX 0.20468 0.21185 -0.32846 0.21810 0.10126 113 4YY -0.04482 -0.25043 0.60171 0.12565 0.10854 114 4ZZ -0.10776 0.15481 -0.37347 -0.28745 -0.11453 115 4XY -0.00208 0.02420 -0.09201 0.07590 0.14351 116 4XZ 0.01419 0.01771 -0.05327 -0.14953 -0.20741 117 4YZ 0.19610 0.01953 -0.13319 0.24523 0.38200 118 14 H 1S -0.02375 -0.00459 0.10078 -0.03571 -0.12599 119 2S 0.02493 -0.03333 -0.16064 -0.04662 -0.01112 120 15 H 1S -0.05823 0.01952 0.08604 -0.02820 -0.11738 121 2S -0.06598 0.02575 -0.00590 -0.02875 0.14747 122 16 C 1S 0.02301 -0.03654 0.03992 0.03981 0.00050 123 2S 0.02279 0.06151 -0.00682 -0.05573 0.23715 124 2PX 0.04879 -0.02111 0.00834 0.06293 -0.00543 125 2PY 0.11835 0.07530 -0.20428 0.08122 -0.04901 126 2PZ 0.11317 -0.10350 -0.03750 0.18825 -0.07805 127 3S -0.44398 1.56548 -0.43249 -0.77129 -0.81894 128 3PX -0.02396 -0.18807 -0.30854 0.07451 -0.19734 129 3PY -0.05819 0.57215 -0.54209 0.20061 -0.61404 130 3PZ 0.32378 -0.29578 -0.24789 0.43773 0.07559 131 4XX 0.20357 -0.21236 0.32960 0.21691 -0.09920 132 4YY -0.04253 0.25027 -0.60080 0.12945 -0.10902 133 4ZZ -0.10920 -0.15419 0.37185 -0.28999 0.11335 134 4XY 0.00169 0.02462 -0.09328 -0.07646 0.14285 135 4XZ 0.01347 -0.01721 0.05254 -0.15195 0.20689 136 4YZ -0.19605 0.02097 -0.13638 -0.24613 0.37945 137 17 H 1S -0.02393 0.00444 -0.10101 -0.03595 0.12588 138 2S 0.02398 0.03375 0.16066 -0.04710 0.01080 139 18 H 1S -0.05802 -0.01928 -0.08624 -0.02891 0.11703 140 2S -0.06521 -0.02543 0.00569 -0.02815 -0.14790 141 19 O 1S 0.01665 0.03024 0.02188 -0.00964 0.00110 142 2S 0.19356 0.23930 0.12937 0.02054 0.01828 143 2PX 0.00720 0.02359 0.03108 -0.01278 0.01043 144 2PY -0.02055 -0.00360 0.00248 -0.01713 0.00906 145 2PZ -0.01251 0.00234 0.01008 0.00304 0.02242 146 3S -0.71437 -0.69872 -0.39851 0.03862 0.00201 147 3PX 0.07954 -0.13571 -0.18161 -0.05194 -0.13067 148 3PY 0.27155 0.33251 0.20926 0.06851 0.02786 149 3PZ 0.06898 -0.02784 -0.07142 -0.09545 -0.14482 150 4XX 0.06447 0.12477 0.11668 0.08116 0.00592 151 4YY -0.07902 -0.15879 -0.12525 -0.17663 -0.09170 152 4ZZ 0.10127 0.14329 0.07792 0.04066 0.05840 153 4XY -0.05233 0.06565 0.10886 0.01672 0.06325 154 4XZ -0.07385 -0.23148 -0.14934 0.14231 0.05441 155 4YZ -0.02036 0.05901 0.07079 0.00608 0.03547 156 20 O 1S 0.01665 -0.03033 -0.02188 -0.00956 -0.00116 157 2S 0.19308 -0.24098 -0.12900 0.02106 -0.01788 158 2PX 0.00733 -0.02367 -0.03113 -0.01257 -0.01053 159 2PY 0.02044 -0.00383 0.00257 0.01709 0.00934 160 2PZ -0.01234 -0.00243 -0.01019 0.00323 -0.02243 161 3S -0.71209 0.70413 0.39738 0.03675 -0.00254 162 3PX 0.07805 0.13596 0.18184 -0.05310 0.13067 163 3PY -0.27120 0.33511 0.20853 -0.06928 0.02657 164 3PZ 0.06772 0.02872 0.07192 -0.09651 0.14445 165 4XX 0.06473 -0.12537 -0.11612 0.08145 -0.00500 166 4YY -0.07950 0.15964 0.12427 -0.17739 0.08977 167 4ZZ 0.10137 -0.14389 -0.07749 0.04119 -0.05771 168 4XY 0.05205 0.06554 0.10882 -0.01791 0.06358 169 4XZ -0.07388 0.23190 0.14970 0.14216 -0.05302 170 4YZ 0.01971 0.05954 0.07116 -0.00706 0.03592 171 21 C 1S -0.01651 0.00009 -0.00002 -0.00568 -0.00001 172 2S -0.03446 -0.00021 -0.00007 -0.02943 0.00006 173 2PX -0.05109 0.00046 0.00003 -0.01264 -0.00005 174 2PY -0.00005 0.28076 0.22965 -0.00056 0.08153 175 2PZ -0.06772 0.00063 0.00011 -0.03308 -0.00007 176 3S 0.56015 -0.00248 0.00059 0.18103 0.00042 177 3PX -0.28542 0.00124 -0.00038 -0.20443 -0.00070 178 3PY -0.00018 0.38979 0.32628 -0.00079 0.15289 179 3PZ -0.11473 0.00080 0.00016 -0.00570 0.00003 180 4XX 0.02376 -0.00008 -0.00004 0.06743 0.00034 181 4YY -0.05746 0.00069 0.00029 -0.13673 -0.00058 182 4ZZ 0.02737 -0.00047 -0.00019 0.09630 0.00030 183 4XY 0.00012 -0.33593 -0.27203 0.00049 -0.10733 184 4XZ 0.15422 -0.00103 -0.00003 0.10097 0.00034 185 4YZ 0.00004 -0.27361 -0.22825 0.00040 -0.11982 186 22 H 1S 0.01169 -0.00012 0.00003 0.00831 0.00000 187 2S 0.01865 0.00001 0.00012 0.07067 0.00030 188 23 H 1S -0.04649 0.00023 -0.00011 -0.06890 -0.00028 189 2S -0.04112 0.00010 -0.00002 0.00519 0.00013 171 172 173 174 175 V V V V V Eigenvalues -- 2.73702 2.75654 2.83400 2.84921 2.85995 1 1 C 1S 0.00726 0.05739 0.00226 0.02094 0.01156 2 2S 0.03172 0.35956 -0.06183 0.06749 0.11703 3 2PX -0.02884 -0.13610 -0.02767 -0.06865 -0.02955 4 2PY 0.00024 0.12503 0.00897 0.01273 0.04282 5 2PZ -0.04118 -0.09896 -0.00628 -0.04887 -0.03900 6 3S -0.38853 -4.50850 -0.20756 -2.12954 -0.54640 7 3PX -0.12767 -1.70202 -0.07948 -0.82229 -0.23197 8 3PY 0.14433 -0.99261 -0.01854 -0.43332 0.06708 9 3PZ -0.05569 -1.68718 -0.07324 -0.79720 -0.10995 10 4XX -0.03943 -0.16576 -0.02327 0.03545 -0.05370 11 4YY 0.04718 0.16388 0.02481 -0.01930 0.00318 12 4ZZ -0.04569 0.00900 0.04277 -0.02376 0.00948 13 4XY 0.01511 0.01243 0.01537 -0.02887 0.02455 14 4XZ -0.10024 -0.38137 0.03169 -0.11700 -0.07120 15 4YZ 0.01519 -0.16213 -0.04446 -0.00797 0.01809 16 2 C 1S -0.00308 -0.09469 -0.00778 -0.04367 -0.01206 17 2S -0.03380 -1.13367 -0.24553 -0.84458 -0.06919 18 2PX -0.03334 -0.16038 -0.00554 -0.04577 -0.01100 19 2PY 0.00929 -0.02824 -0.03852 -0.09003 0.00421 20 2PZ -0.05483 0.00111 0.03202 -0.12166 -0.02451 21 3S 0.18879 5.54399 0.56380 2.66188 0.51021 22 3PX -0.13097 -0.23126 0.05600 -0.04187 -0.11209 23 3PY 0.01376 2.59942 0.28883 1.39623 0.23090 24 3PZ -0.29905 0.38652 -0.03905 -0.23359 -0.25395 25 4XX 0.06488 -0.16765 -0.01067 0.22770 0.03328 26 4YY 0.06196 0.20020 0.00859 0.07813 0.00170 27 4ZZ -0.10106 0.25694 0.08437 -0.06353 -0.02215 28 4XY -0.10692 -0.21858 0.00806 -0.00139 -0.06230 29 4XZ -0.01203 0.30987 0.01210 -0.00414 0.04544 30 4YZ -0.11092 0.06980 -0.00373 -0.15058 -0.06055 31 3 C 1S -0.00240 0.09463 0.00778 0.04369 -0.01222 32 2S -0.02662 1.13381 0.24554 0.84422 -0.07259 33 2PX -0.03229 0.16030 0.00545 0.04541 -0.01115 34 2PY -0.00915 -0.02869 -0.03850 -0.09010 -0.00377 35 2PZ -0.05494 -0.00091 -0.03210 0.12178 -0.02456 36 3S 0.15159 -5.54082 -0.56355 -2.66227 0.52252 37 3PX -0.12975 0.23408 -0.05584 0.04260 -0.11271 38 3PY 0.00356 2.59773 0.28862 1.39500 -0.23714 39 3PZ -0.30168 -0.38063 0.03996 0.23549 -0.25385 40 4XX 0.06667 0.16607 0.01065 -0.22837 0.03351 41 4YY 0.06032 -0.19957 -0.00846 -0.07716 0.00205 42 4ZZ -0.10280 -0.25594 -0.08440 0.06325 -0.02156 43 4XY 0.10552 -0.21876 0.00813 -0.00143 0.06242 44 4XZ -0.01366 -0.30870 -0.01181 0.00383 0.04602 45 4YZ 0.11157 0.06972 -0.00362 -0.15076 0.06041 46 4 C 1S 0.00692 -0.05738 -0.00226 -0.02095 0.01170 47 2S 0.02914 -0.35918 0.06180 -0.06734 0.11784 48 2PX -0.02799 0.13606 0.02762 0.06871 -0.02985 49 2PY 0.00092 0.12421 0.00888 0.01267 -0.04265 50 2PZ -0.04057 0.09911 0.00624 0.04903 -0.03922 51 3S -0.35955 4.50748 0.20750 2.12861 -0.55818 52 3PX -0.11649 1.70046 0.07947 0.82167 -0.23603 53 3PY -0.15029 -0.99638 -0.01869 -0.43560 -0.06312 54 3PZ -0.04462 1.68426 0.07303 0.79604 -0.11381 55 4XX -0.03792 0.16588 0.02335 -0.03561 -0.05376 56 4YY 0.04577 -0.16383 -0.02473 0.01950 0.00306 57 4ZZ -0.04572 -0.00934 -0.04297 0.02367 0.00964 58 4XY -0.01460 0.01110 0.01532 -0.02887 -0.02402 59 4XZ -0.09771 0.38101 -0.03182 0.11698 -0.07181 60 4YZ -0.01628 -0.16304 -0.04445 -0.00791 -0.01748 61 5 H 1S 0.05556 0.11359 -0.01002 0.00790 0.03092 62 2S -0.00864 -0.59161 -0.01285 -0.27296 -0.03177 63 6 H 1S 0.05478 -0.11385 0.01001 -0.00782 0.03118 64 2S -0.00463 0.59116 0.01281 0.27285 -0.03328 65 7 C 1S 0.02913 0.00656 -0.00760 0.12080 0.03883 66 2S -0.03884 0.15584 0.11825 0.97202 -0.16861 67 2PX -0.23071 0.03023 -0.07810 -0.20821 -0.32215 68 2PY 0.16299 0.18454 0.22719 -0.25203 0.09936 69 2PZ -0.13754 -0.05173 -0.05141 0.04532 -0.23236 70 3S -0.66218 -0.62292 0.09409 -6.63883 -1.09382 71 3PX -0.17344 -0.06028 0.02307 -0.68769 -0.41741 72 3PY 0.17499 0.27780 0.20497 -2.67286 0.35744 73 3PZ -0.21553 -0.56223 -0.14397 -2.30927 -0.37558 74 4XX -0.00492 -0.24289 -0.19716 0.15601 -0.21461 75 4YY -0.04764 0.45555 0.45796 -0.52066 0.21512 76 4ZZ 0.07676 -0.15525 -0.25992 0.13814 -0.04280 77 4XY 0.21407 -0.01027 -0.45018 -0.04831 0.16279 78 4XZ -0.19408 0.08255 -0.08923 -0.31652 -0.40656 79 4YZ 0.17065 0.12592 -0.54916 -0.35556 0.12949 80 8 H 1S 0.00374 -0.10520 0.29954 0.24564 0.03583 81 2S 0.05387 0.09011 -0.13636 -0.84909 0.04480 82 9 C 1S 0.02906 -0.00677 0.00757 -0.12081 0.03904 83 2S -0.03945 -0.15724 -0.11832 -0.97320 -0.16654 84 2PX -0.23062 -0.02879 0.07834 0.20778 -0.32213 85 2PY -0.16127 0.18606 0.22715 -0.25208 -0.09841 86 2PZ -0.13716 0.05271 0.05199 -0.04623 -0.23218 87 3S -0.65744 0.62844 -0.09335 6.63933 -1.10525 88 3PX -0.17315 0.06173 -0.02297 0.68576 -0.41887 89 3PY -0.17222 0.27582 0.20478 -2.67863 -0.35175 90 3PZ -0.21215 0.56588 0.14459 2.30453 -0.38050 91 4XX -0.00400 0.24312 0.19694 -0.15570 -0.21495 92 4YY -0.04983 -0.45515 -0.45575 0.52208 0.21539 93 4ZZ 0.07760 0.15507 0.25792 -0.13964 -0.04291 94 4XY -0.21428 -0.00904 -0.45033 -0.04874 -0.16148 95 4XZ -0.19471 -0.08109 0.08799 0.31548 -0.40698 96 4YZ -0.17021 0.12534 -0.55067 -0.35398 -0.12824 97 10 H 1S 0.00390 0.10519 -0.29936 -0.24489 0.03592 98 2S 0.05317 -0.08941 0.13627 0.84887 0.04332 99 11 H 1S -0.05901 0.12702 0.00992 0.01847 -0.00863 100 2S 0.02609 -0.59865 -0.07968 -0.25623 0.06834 101 12 H 1S -0.05992 -0.12709 -0.00997 -0.01855 -0.00853 102 2S 0.02968 0.59904 0.07972 0.25685 0.06672 103 13 C 1S -0.01271 -0.04808 -0.00917 0.00097 -0.00814 104 2S -0.04555 -0.38354 -0.01036 0.13576 0.04162 105 2PX -0.02507 -0.07615 -0.00391 0.02553 0.02062 106 2PY 0.03300 0.12071 0.00625 -0.05016 -0.01404 107 2PZ -0.03519 -0.21638 -0.03264 -0.08406 -0.00854 108 3S 0.30108 3.30783 0.37226 0.73262 0.07207 109 3PX 0.03217 -0.30398 -0.04486 -0.48023 -0.05259 110 3PY 0.04446 -0.09352 -0.08042 -0.23369 0.08222 111 3PZ -0.15565 -1.28475 -0.10395 0.07048 0.01755 112 4XX -0.04725 0.00141 -0.02812 -0.04990 -0.02616 113 4YY -0.02912 -0.33391 -0.00132 0.16085 -0.03496 114 4ZZ 0.07411 0.35881 0.00817 -0.14075 0.00744 115 4XY -0.02157 -0.02171 -0.00257 0.08710 -0.02716 116 4XZ 0.01737 0.15170 0.01267 -0.03128 -0.02598 117 4YZ -0.06031 -0.07890 -0.02325 0.06387 -0.01386 118 14 H 1S 0.00399 -0.17628 -0.01467 0.02003 0.02037 119 2S -0.04002 -0.07163 0.02141 0.11100 0.00067 120 15 H 1S -0.00201 -0.12360 -0.00688 -0.05953 -0.02988 121 2S 0.03822 -0.01706 -0.02121 -0.19945 -0.03045 122 16 C 1S -0.01236 0.04821 0.00918 -0.00097 -0.00822 123 2S -0.04284 0.38473 0.01054 -0.13549 0.04152 124 2PX -0.02454 0.07665 0.00395 -0.02554 0.02053 125 2PY -0.03216 0.12083 0.00622 -0.05023 0.01387 126 2PZ -0.03379 0.21681 0.03267 0.08397 -0.00908 127 3S 0.27852 -3.31163 -0.37287 -0.73258 0.07805 128 3PX 0.03360 0.30429 0.04489 0.48019 -0.05402 129 3PY -0.04466 -0.09605 -0.08053 -0.23424 -0.08157 130 3PZ -0.14689 1.28699 0.10405 -0.07078 0.01553 131 4XX -0.04702 -0.00118 0.02812 0.04998 -0.02625 132 4YY -0.02724 0.33432 0.00140 -0.16113 -0.03544 133 4ZZ 0.07186 -0.35974 -0.00832 0.14078 0.00790 134 4XY 0.02123 -0.02123 -0.00254 0.08707 0.02712 135 4XZ 0.01639 -0.15255 -0.01278 0.03136 -0.02566 136 4YZ 0.05916 -0.07805 -0.02327 0.06326 0.01370 137 17 H 1S 0.00512 0.17652 0.01473 -0.01994 0.02015 138 2S -0.03929 0.07161 -0.02140 -0.11129 0.00095 139 18 H 1S -0.00131 0.12340 0.00686 0.05945 -0.03015 140 2S 0.03831 0.01652 0.02121 0.19942 -0.03072 141 19 O 1S -0.05214 0.01514 -0.03210 0.02769 -0.00570 142 2S -0.46753 0.35736 -0.05423 0.86454 -0.06539 143 2PX -0.00112 0.00232 -0.03825 -0.04636 0.06104 144 2PY -0.05350 0.00393 -0.02759 -0.04409 -0.05835 145 2PZ -0.00238 0.02434 -0.02733 -0.00984 0.04416 146 3S 1.71747 -1.12213 0.43182 -2.95768 0.23181 147 3PX -0.16144 0.06231 0.21062 0.61900 -1.11597 148 3PY -0.37036 0.34905 -0.08653 0.98667 0.37500 149 3PZ -0.06137 -0.09147 0.14230 0.13876 -0.84225 150 4XX 0.21297 0.04122 0.04583 -0.03791 0.29003 151 4YY -0.39492 -0.15440 -0.14996 -0.24948 -0.33640 152 4ZZ -0.05575 0.08998 -0.08061 0.26227 0.07999 153 4XY -0.19405 0.12718 -0.41849 0.03831 0.63558 154 4XZ 0.58488 -0.08242 0.19572 -0.16374 0.25427 155 4YZ -0.18192 0.12046 -0.26990 0.14632 0.48824 156 20 O 1S -0.05223 -0.01473 0.03215 -0.02767 -0.00568 157 2S -0.47020 -0.35273 0.05435 -0.86406 -0.06399 158 2PX -0.00101 -0.00222 0.03828 0.04639 0.06099 159 2PY 0.05346 0.00391 -0.02769 -0.04400 0.05831 160 2PZ -0.00240 -0.02422 0.02732 0.00989 0.04427 161 3S 1.72534 1.10614 -0.43268 2.95636 0.22716 162 3PX -0.16226 -0.06162 -0.21063 -0.61948 -1.11557 163 3PY 0.37300 0.34366 -0.08620 0.98605 -0.37431 164 3PZ -0.06064 0.09163 -0.14235 -0.13838 -0.84330 165 4XX 0.21305 -0.04174 -0.04635 0.03821 0.28918 166 4YY -0.39465 0.15518 0.15181 0.24843 -0.33469 167 4ZZ -0.05584 -0.08850 0.07953 -0.26146 0.07897 168 4XY 0.19278 0.12534 -0.41813 0.03742 -0.63689 169 4XZ 0.58611 0.07871 -0.19720 0.16418 0.25294 170 4YZ 0.18133 0.11906 -0.26981 0.14646 -0.48975 171 21 C 1S 0.05019 -0.00027 -0.00001 -0.00007 -0.08411 172 2S -0.04148 0.00086 -0.00003 0.00029 0.16548 173 2PX 0.15208 -0.00092 -0.00015 -0.00014 -0.28456 174 2PY 0.00071 0.31223 -0.32833 0.53532 -0.00017 175 2PZ 0.14383 -0.00065 -0.00030 0.00025 -0.25334 176 3S -1.27343 0.00660 0.00030 0.00192 2.03642 177 3PX 0.21062 -0.00127 -0.00010 -0.00015 -0.43750 178 3PY 0.00075 0.34060 -0.35575 0.33127 0.00000 179 3PZ 0.09248 -0.00048 -0.00031 -0.00029 -0.31525 180 4XX 0.42433 -0.00187 -0.00004 -0.00059 -0.26722 181 4YY -0.74789 0.00327 -0.00022 0.00121 0.46983 182 4ZZ 0.40025 -0.00196 0.00023 -0.00072 -0.28463 183 4XY -0.00157 -0.34056 0.20952 -0.47282 0.00065 184 4XZ 0.01544 0.00005 0.00022 -0.00036 0.18931 185 4YZ -0.00194 -0.25452 0.25298 -0.34937 0.00110 186 22 H 1S -0.08439 0.00033 0.00004 -0.00002 -0.00547 187 2S 0.17879 -0.00074 -0.00009 -0.00027 -0.13110 188 23 H 1S -0.06427 0.00012 0.00003 -0.00007 -0.04327 189 2S 0.23642 -0.00089 -0.00009 0.00010 -0.14863 176 177 178 179 180 V V V V V Eigenvalues -- 2.94541 3.11853 3.14241 4.01456 4.14541 1 1 C 1S 0.00084 -0.00063 -0.06056 -0.01623 -0.00017 2 2S -0.02357 0.20240 -0.01449 0.23472 -0.41578 3 2PX -0.17113 0.00287 0.08740 -0.02889 0.03978 4 2PY 0.40640 0.02178 0.08202 0.03420 0.02105 5 2PZ -0.15438 -0.02003 0.05255 -0.03507 0.04081 6 3S 0.27637 -1.00474 2.83965 -0.39518 2.10921 7 3PX -0.62617 -0.42795 0.94569 -0.18548 0.85665 8 3PY 1.48824 -0.16119 0.77341 0.05074 0.65668 9 3PZ -0.39786 -0.21361 0.96145 -0.09545 0.67072 10 4XX -0.36742 -0.06810 -0.13382 -0.13288 0.14990 11 4YY 0.65007 0.10252 0.38576 -0.08721 0.20008 12 4ZZ -0.24695 -0.11795 -0.31799 -0.09105 0.08404 13 4XY 0.28390 -0.20184 -0.53084 0.01357 -0.03093 14 4XZ -0.38242 -0.05102 0.04141 -0.04449 0.07943 15 4YZ 0.31059 -0.13778 -0.42330 0.00519 -0.03917 16 2 C 1S 0.00176 -0.01125 0.06203 0.00815 -0.00212 17 2S 0.31246 -0.48384 0.29640 -0.24771 0.63736 18 2PX -0.21747 0.03679 0.17094 0.00102 0.03559 19 2PY 0.14418 -0.06944 -0.02733 -0.01247 0.00749 20 2PZ -0.23483 -0.03063 0.11800 -0.00966 0.02546 21 3S 0.03076 1.12691 -2.67224 0.49228 -2.00044 22 3PX -0.88948 0.04997 0.17976 -0.10289 -0.00069 23 3PY -0.19556 0.62620 -1.30774 0.30717 -1.20483 24 3PZ -1.12398 -0.15900 -0.18821 -0.15900 -0.06172 25 4XX 0.13939 0.10687 -0.13705 0.10909 -0.23328 26 4YY 0.01759 0.18355 0.42932 0.07558 -0.16345 27 4ZZ -0.16340 -0.10037 -0.33738 0.08987 -0.20814 28 4XY -0.39744 -0.00194 -0.03275 -0.02239 0.00546 29 4XZ 0.18569 -0.14166 -0.43566 0.01655 -0.09868 30 4YZ -0.45262 -0.03949 0.00569 -0.04392 0.00537 31 3 C 1S -0.00175 0.01130 -0.06202 0.00821 -0.00160 32 2S -0.31239 0.48355 -0.29633 -0.24855 -0.61467 33 2PX 0.21762 -0.03705 -0.17080 0.00098 -0.03658 34 2PY 0.14343 -0.06937 -0.02686 0.01256 0.00672 35 2PZ 0.23485 0.03069 -0.11803 -0.00978 -0.02495 36 3S -0.03042 -1.12774 2.67136 0.49387 2.01063 37 3PX 0.88938 -0.04986 -0.18099 -0.10394 -0.00171 38 3PY -0.19814 0.62589 -1.30722 -0.30823 -1.20515 39 3PZ 1.12371 0.15985 0.18627 -0.16009 0.05771 40 4XX -0.14019 -0.10725 0.13728 0.10956 0.22020 41 4YY -0.01549 -0.18300 -0.42927 0.07575 0.14826 42 4ZZ 0.16220 0.10044 0.33701 0.09035 0.19645 43 4XY -0.39680 -0.00242 -0.03406 0.02242 0.00565 44 4XZ -0.18702 0.14146 0.43515 0.01664 0.09995 45 4YZ -0.45262 -0.04018 0.00366 0.04399 0.00469 46 4 C 1S -0.00085 0.00060 0.06054 -0.01625 -0.00432 47 2S 0.02326 -0.20210 0.01452 0.23552 0.44759 48 2PX 0.17156 -0.00277 -0.08718 -0.02897 -0.03961 49 2PY 0.40597 0.02183 0.08246 -0.03407 0.02006 50 2PZ 0.15485 0.02018 -0.05234 -0.03516 -0.04006 51 3S -0.27630 1.00456 -2.83876 -0.39806 -2.10335 52 3PX 0.62804 0.42781 -0.94468 -0.18702 -0.85797 53 3PY 1.48664 -0.16198 0.77599 -0.04988 0.65896 54 3PZ 0.40024 0.21318 -0.95973 -0.09659 -0.67169 55 4XX 0.36812 0.06758 0.13270 -0.13326 -0.16795 56 4YY -0.65138 -0.10179 -0.38344 -0.08749 -0.21661 57 4ZZ 0.24758 0.11747 0.31674 -0.09128 -0.10175 58 4XY 0.28203 -0.20205 -0.53132 -0.01347 -0.03058 59 4XZ 0.38313 0.05061 -0.04261 -0.04469 -0.07958 60 4YZ 0.30844 -0.13813 -0.42437 -0.00517 -0.03887 61 5 H 1S -0.00043 0.12245 0.29153 0.03385 0.01030 62 2S 0.04322 -0.12838 0.19092 -0.04159 0.28862 63 6 H 1S 0.00049 -0.12244 -0.29150 0.03387 -0.00818 64 2S -0.04316 0.12836 -0.19086 -0.04208 -0.29304 65 7 C 1S -0.02478 0.06932 -0.04053 -0.02837 0.08209 66 2S -0.31506 0.38735 -0.23847 0.40510 -0.95394 67 2PX 0.04774 -0.38472 0.11571 -0.06543 0.15581 68 2PY 0.04592 0.21016 -0.05766 0.06395 0.10577 69 2PZ -0.02164 -0.15894 0.05118 -0.00412 0.06579 70 3S 1.69537 -3.66788 2.25620 -0.95436 2.92544 71 3PX 0.22890 -1.03399 0.53489 -0.35830 1.15790 72 3PY 0.69869 -0.64187 0.76990 0.09464 0.62445 73 3PZ 0.66438 -1.81050 1.03255 -0.41040 1.55300 74 4XX -0.01629 -0.31761 0.08867 -0.12884 0.46555 75 4YY 0.10586 0.23390 -0.02786 -0.14015 0.57585 76 4ZZ 0.02120 -0.02331 -0.00420 -0.12490 0.43240 77 4XY -0.02167 0.39873 -0.12985 -0.07720 0.01395 78 4XZ 0.06299 -0.47540 0.16960 -0.06814 0.13001 79 4YZ 0.01795 0.29643 -0.11401 -0.05912 0.03233 80 8 H 1S -0.01654 -0.13466 0.08491 0.10889 -0.08221 81 2S 0.21027 -0.32332 0.26842 -0.06690 0.46874 82 9 C 1S 0.02477 -0.06942 0.04055 -0.02842 -0.08732 83 2S 0.31554 -0.38809 0.23894 0.40621 0.98841 84 2PX -0.04753 0.38490 -0.11582 -0.06553 -0.15678 85 2PY 0.04591 0.20971 -0.05765 -0.06390 0.10393 86 2PZ 0.02191 0.15913 -0.05123 -0.00424 -0.06656 87 3S -1.69515 3.66976 -2.25703 -0.95635 -2.91279 88 3PX -0.22828 1.03383 -0.53479 -0.35896 -1.15669 89 3PY 0.70056 -0.64592 0.77259 -0.09236 0.62979 90 3PZ -0.66315 1.81008 -1.03177 -0.41159 -1.55247 91 4XX 0.01629 0.31842 -0.08911 -0.12934 -0.48771 92 4YY -0.10602 -0.23536 0.02832 -0.14086 -0.59506 93 4ZZ -0.02114 0.02391 0.00387 -0.12516 -0.45331 94 4XY -0.02145 0.39748 -0.12956 0.07718 0.01349 95 4XZ -0.06262 0.47638 -0.17007 -0.06806 -0.13043 96 4YZ 0.01778 0.29568 -0.11391 0.05896 0.03206 97 10 H 1S 0.01640 0.13475 -0.08502 0.10870 0.08450 98 2S -0.21032 0.32324 -0.26860 -0.06742 -0.47425 99 11 H 1S 0.02704 0.07278 0.20909 -0.00606 0.01242 100 2S 0.02921 -0.19033 0.15917 0.12619 0.31410 101 12 H 1S -0.02712 -0.07292 -0.20913 -0.00615 -0.01027 102 2S -0.02938 0.19048 -0.15942 0.12565 -0.31772 103 13 C 1S 0.00061 0.01399 0.03734 0.02985 -0.02453 104 2S -0.04355 0.14522 -0.04817 -0.22142 0.44428 105 2PX 0.03676 0.02653 0.02322 -0.00308 0.06478 106 2PY -0.13533 -0.01300 -0.06206 0.01671 -0.00301 107 2PZ 0.13559 -0.03238 0.16959 0.00490 0.02944 108 3S -0.38573 -0.09378 -1.47543 -0.08452 -1.10114 109 3PX 0.10892 -0.34221 0.28657 0.10443 -0.04177 110 3PY -0.70343 0.02156 0.09910 0.00284 0.36825 111 3PZ 0.60760 0.13185 0.37303 0.05103 0.66724 112 4XX -0.02113 0.02867 0.20359 0.14171 -0.12836 113 4YY 0.36781 -0.00864 0.00092 0.11730 -0.22696 114 4ZZ -0.35077 -0.04525 -0.07731 0.09771 -0.22227 115 4XY 0.03176 0.05162 0.05010 -0.01102 -0.00126 116 4XZ -0.12106 0.01074 0.00927 -0.02900 -0.07393 117 4YZ 0.09117 0.10439 0.29923 0.00513 0.00836 118 14 H 1S 0.02584 0.01702 -0.03986 -0.00061 0.13936 119 2S -0.02438 0.13220 0.05358 -0.07328 -0.19035 120 15 H 1S 0.00582 -0.03415 0.03543 -0.01963 -0.01036 121 2S 0.00712 -0.13277 0.10839 0.05764 -0.16859 122 16 C 1S -0.00061 -0.01399 -0.03738 0.02977 0.01953 123 2S 0.04370 -0.14510 0.04827 -0.22048 -0.41387 124 2PX -0.03698 -0.02654 -0.02339 -0.00303 -0.06493 125 2PY -0.13504 -0.01304 -0.06188 -0.01677 -0.00233 126 2PZ -0.13586 0.03234 -0.16984 0.00471 -0.02989 127 3S 0.38580 0.09391 1.47591 -0.08450 1.11782 128 3PX -0.10973 0.34218 -0.28691 0.10377 0.04205 129 3PY -0.70240 0.02143 0.10001 -0.00313 0.36735 130 3PZ -0.60872 -0.13190 -0.37305 0.05178 -0.66460 131 4XX 0.02132 -0.02866 -0.20364 0.14138 0.10877 132 4YY -0.36822 0.00833 -0.00193 0.11674 0.20986 133 4ZZ 0.35096 0.04548 0.07820 0.09734 0.20300 134 4XY 0.03125 0.05181 0.05040 0.01102 -0.00117 135 4XZ 0.12145 -0.01055 -0.00864 -0.02898 0.07439 136 4YZ 0.08969 0.10433 0.29927 -0.00506 0.00906 137 17 H 1S -0.02589 -0.01697 0.03983 -0.00049 -0.13758 138 2S 0.02437 -0.13228 -0.05343 -0.07346 0.18508 139 18 H 1S -0.00578 0.03413 -0.03539 -0.01968 0.01224 140 2S -0.00712 0.13275 -0.10845 0.05710 0.16292 141 19 O 1S -0.00806 -0.00070 0.00886 -0.38685 -0.39425 142 2S -0.17388 0.47736 -0.25788 -0.42773 -0.60974 143 2PX -0.01082 -0.00853 0.00188 0.05452 0.08173 144 2PY 0.01742 0.03109 -0.00864 0.13422 0.16558 145 2PZ -0.00765 -0.00311 -0.00840 0.02338 0.00567 146 3S 0.70426 -1.70562 0.86437 4.75122 5.28691 147 3PX -0.14338 1.40407 -0.55689 -0.20757 -0.90114 148 3PY -0.24077 0.08911 -0.14451 -0.98173 -0.83655 149 3PZ -0.03840 0.92616 -0.31404 -0.06857 -0.43291 150 4XX 0.01702 -0.46330 0.21146 -1.22838 -1.15265 151 4YY 0.02765 0.32275 -0.06232 -1.13740 -1.25167 152 4ZZ -0.04531 -0.12542 0.06108 -1.31315 -1.33836 153 4XY 0.01038 -0.43545 0.14758 -0.05845 0.15476 154 4XZ 0.03379 -0.37591 0.11863 0.10953 0.23748 155 4YZ -0.03388 -0.33815 0.10265 -0.07364 0.07860 156 20 O 1S 0.00807 0.00066 -0.00885 -0.38691 0.39407 157 2S 0.17401 -0.47674 0.25759 -0.42763 0.60874 158 2PX 0.01079 0.00840 -0.00183 0.05446 -0.08263 159 2PY 0.01732 0.03114 -0.00867 -0.13435 0.16571 160 2PZ 0.00768 0.00315 0.00838 0.02315 -0.00611 161 3S -0.70474 1.70471 -0.86387 4.75122 -5.28305 162 3PX 0.14387 -1.40320 0.55619 -0.20647 0.90005 163 3PY -0.24067 0.09141 -0.14528 0.98187 -0.83570 164 3PZ 0.03841 -0.92616 0.31367 -0.06662 0.43139 165 4XX -0.01719 0.46226 -0.21101 -1.22876 1.15391 166 4YY -0.02725 -0.32133 0.06187 -1.13790 1.25049 167 4ZZ 0.04511 0.12459 -0.06088 -1.31316 1.33884 168 4XY 0.01068 -0.43653 0.14777 0.05843 0.15369 169 4XZ -0.03401 0.37489 -0.11822 0.10960 -0.23506 170 4YZ -0.03374 -0.33945 0.10291 0.07401 0.07754 171 21 C 1S 0.00001 -0.00002 0.00000 -0.13443 0.00093 172 2S -0.00013 0.00011 -0.00013 1.13658 -0.00376 173 2PX 0.00006 -0.00014 0.00003 0.15858 0.00000 174 2PY -0.11225 -0.27240 0.03967 -0.00015 -0.08168 175 2PZ -0.00005 -0.00025 0.00002 0.12015 -0.00013 176 3S -0.00038 0.00006 0.00028 -1.95733 -0.00805 177 3PX -0.00011 -0.00029 -0.00007 0.63034 0.00108 178 3PY -0.05803 -0.73764 0.22745 -0.00065 -0.33583 179 3PZ 0.00014 -0.00077 0.00026 0.54738 0.00102 180 4XX 0.00010 0.00016 -0.00003 -0.65723 0.00302 181 4YY -0.00020 -0.00068 0.00022 -0.48636 0.00342 182 4ZZ 0.00013 0.00038 -0.00010 -0.63975 0.00305 183 4XY 0.08104 0.33275 -0.07053 0.00011 -0.04794 184 4XZ 0.00005 0.00044 -0.00008 -0.04877 -0.00061 185 4YZ 0.05568 0.26758 -0.06451 0.00018 -0.09007 186 22 H 1S 0.00003 0.00001 0.00000 0.23942 0.00001 187 2S 0.00011 -0.00006 0.00006 -0.02006 0.00122 188 23 H 1S -0.00003 0.00000 -0.00003 0.23591 -0.00017 189 2S -0.00003 0.00007 -0.00009 -0.03422 0.00162 181 182 183 184 185 V V V V V Eigenvalues -- 4.14963 4.25176 4.27632 4.37382 4.41238 1 1 C 1S -0.16520 -0.26672 -0.14270 -0.05025 0.24975 2 2S 1.16737 1.46536 0.80497 0.30089 -1.44703 3 2PX -0.00271 -0.10446 -0.04652 0.00678 0.06345 4 2PY 0.04796 0.05346 0.04287 -0.00597 0.17235 5 2PZ 0.02026 -0.06997 -0.01525 0.03087 0.01510 6 3S 0.19451 1.09079 0.62864 -0.08059 -0.73448 7 3PX -0.08398 0.24346 0.09325 -0.06668 0.15450 8 3PY -0.03095 -0.00114 -0.08766 0.03575 -0.25378 9 3PZ -0.09421 0.15963 0.01047 -0.09022 0.30348 10 4XX -0.66316 -1.04154 -0.53242 -0.15140 0.94092 11 4YY -0.61818 -0.90921 -0.50094 -0.17776 1.18061 12 4ZZ -0.65189 -1.04309 -0.57156 -0.19807 0.94691 13 4XY -0.00577 0.02350 0.01501 -0.02128 -0.03231 14 4XZ -0.00890 -0.03378 -0.02604 -0.00584 0.00374 15 4YZ -0.00996 0.03082 0.00134 -0.04178 0.01233 16 2 C 1S -0.12000 0.06030 0.01029 -0.11776 0.19358 17 2S 0.71448 -0.30085 -0.16327 0.48143 -0.57243 18 2PX -0.04450 -0.09117 -0.04961 0.00727 0.09510 19 2PY 0.03287 0.05423 0.02794 -0.02065 0.05265 20 2PZ 0.01910 -0.09998 -0.02278 0.01146 0.01608 21 3S 0.33237 -0.45025 -0.16743 0.70691 -1.48814 22 3PX -0.04600 0.13247 0.16491 0.06348 0.06797 23 3PY 0.05518 -0.17279 0.04447 0.14130 -0.68628 24 3PZ -0.07814 0.15655 0.11575 -0.18373 0.05622 25 4XX -0.42061 0.29514 0.11839 -0.35410 0.58975 26 4YY -0.48031 0.24798 0.06007 -0.44401 0.58223 27 4ZZ -0.35379 0.19141 0.13233 -0.35641 0.51776 28 4XY -0.01592 -0.08495 0.00081 0.02906 0.04499 29 4XZ 0.06115 0.04961 0.05084 -0.03148 -0.13073 30 4YZ 0.01703 -0.09868 0.00007 -0.00221 0.02023 31 3 C 1S -0.12017 0.06033 0.01060 -0.11659 -0.19376 32 2S 0.73235 -0.30100 -0.16527 0.47798 0.57194 33 2PX -0.04355 -0.09113 -0.04954 0.00781 -0.09505 34 2PY -0.03294 -0.05394 -0.02788 0.02031 0.05280 35 2PZ 0.01980 -0.09998 -0.02276 0.01149 -0.01592 36 3S 0.27814 -0.45020 -0.16740 0.69711 1.48964 37 3PX -0.04632 0.13236 0.16531 0.06378 -0.06815 38 3PY -0.02209 0.17238 -0.04554 -0.13690 -0.68671 39 3PZ -0.07998 0.15671 0.11615 -0.18369 -0.05868 40 4XX -0.42742 0.29542 0.11961 -0.35058 -0.58955 41 4YY -0.48522 0.24761 0.06130 -0.44035 -0.58299 42 4ZZ -0.35998 0.19174 0.13360 -0.35317 -0.51766 43 4XY 0.01563 0.08476 -0.00098 -0.02917 0.04469 44 4XZ 0.05824 0.04985 0.05090 -0.03210 0.13064 45 4YZ -0.01747 0.09867 -0.00042 0.00198 0.02001 46 4 C 1S -0.16518 -0.26665 -0.14240 -0.04911 -0.25016 47 2S 1.15559 1.46488 0.80342 0.29383 1.44938 48 2PX -0.00164 -0.10450 -0.04659 0.00701 -0.06340 49 2PY -0.04852 -0.05326 -0.04302 0.00502 0.17234 50 2PZ 0.02133 -0.06999 -0.01536 0.03085 -0.01479 51 3S 0.25252 1.09035 0.62631 -0.08148 0.73529 52 3PX -0.06039 0.24345 0.09307 -0.06511 -0.15499 53 3PY 0.01271 0.00046 0.08868 -0.03478 -0.25312 54 3PZ -0.07575 0.15948 0.01037 -0.08810 -0.30406 55 4XX -0.65886 -1.04129 -0.53143 -0.14697 -0.94247 56 4YY -0.61249 -0.90870 -0.49966 -0.17245 -1.18207 57 4ZZ -0.64942 -1.04283 -0.57053 -0.19365 -0.94854 58 4XY 0.00678 -0.02324 -0.01495 0.02135 -0.03260 59 4XZ -0.00659 -0.03383 -0.02616 -0.00582 -0.00391 60 4YZ 0.01119 -0.03050 -0.00120 0.04171 0.01207 61 5 H 1S 0.07464 0.10953 0.05154 0.04741 -0.06812 62 2S -0.17119 -0.14074 -0.14126 -0.09017 0.26259 63 6 H 1S 0.07494 0.10951 0.05143 0.04711 0.06841 64 2S -0.16314 -0.14067 -0.14125 -0.08875 -0.26320 65 7 C 1S -0.18845 0.00954 0.16118 0.26375 0.07761 66 2S 1.22082 -0.14370 -0.73685 -1.30316 -0.69184 67 2PX -0.03773 -0.01755 0.01356 0.00281 -0.00559 68 2PY 0.07038 -0.04598 -0.01043 -0.02869 0.05588 69 2PZ -0.03786 -0.01632 0.05518 0.08786 0.01938 70 3S 0.45308 0.09565 -0.38966 -1.36037 -0.27512 71 3PX 0.02504 0.23514 0.10082 0.03428 -0.48418 72 3PY -0.07197 0.10172 -0.17106 0.10460 0.02200 73 3PZ -0.03086 0.24880 -0.09064 -0.30548 -0.06065 74 4XX -0.78149 0.05079 0.57010 1.00950 0.40771 75 4YY -0.68794 0.05309 0.51159 0.89242 0.43786 76 4ZZ -0.75633 0.08287 0.59960 0.99435 0.36451 77 4XY 0.02156 -0.00479 -0.02678 -0.04817 -0.02538 78 4XZ -0.02020 0.03977 0.01223 0.06435 -0.02330 79 4YZ -0.00375 -0.02462 0.00511 0.00495 0.01844 80 8 H 1S 0.08887 0.03301 -0.08397 -0.06464 -0.08304 81 2S -0.21237 0.12897 0.05818 0.20544 0.08549 82 9 C 1S -0.18601 0.00955 0.16108 0.26400 -0.07609 83 2S 1.19280 -0.14343 -0.73618 -1.30625 0.68445 84 2PX -0.03329 -0.01752 0.01344 0.00288 0.00566 85 2PY -0.07330 0.04601 0.01039 0.02827 0.05594 86 2PZ -0.03616 -0.01621 0.05511 0.08791 -0.01875 87 3S 0.53543 0.09462 -0.39127 -1.35883 0.26778 88 3PX 0.05776 0.23442 0.09980 0.03269 0.48465 89 3PY 0.05385 -0.10181 0.17126 -0.10463 0.02197 90 3PZ 0.01317 0.24809 -0.09157 -0.30449 0.05872 91 4XX -0.76777 0.05070 0.56970 1.01113 -0.40198 92 4YY -0.67101 0.05298 0.51110 0.89399 -0.43281 93 4ZZ -0.74361 0.08289 0.59918 0.99575 -0.35872 94 4XY -0.02188 0.00470 0.02676 0.04810 -0.02533 95 4XZ -0.01657 0.03974 0.01216 0.06433 0.02355 96 4YZ 0.00307 0.02446 -0.00534 -0.00542 0.01829 97 10 H 1S 0.08653 0.03290 -0.08399 -0.06505 0.08248 98 2S -0.19887 0.12881 0.05796 0.20608 -0.08469 99 11 H 1S 0.07148 -0.03246 0.00762 0.04324 0.06649 100 2S -0.10349 -0.00035 0.03320 -0.08662 0.06191 101 12 H 1S 0.07172 -0.03247 0.00773 0.04362 -0.06637 102 2S -0.09469 -0.00035 0.03268 -0.08652 -0.06200 103 13 C 1S -0.18514 0.21835 -0.07493 -0.12997 -0.14287 104 2S 1.12791 -1.11032 0.45491 0.57934 0.91672 105 2PX -0.00328 -0.02283 -0.01280 -0.04629 -0.02455 106 2PY -0.02807 0.00536 -0.01963 0.01613 0.05125 107 2PZ -0.01196 -0.04205 0.03404 0.03884 0.03599 108 3S 0.64485 -0.91425 0.19079 0.55900 0.14502 109 3PX 0.01312 0.03399 0.07227 0.20238 0.26907 110 3PY 0.08200 -0.06058 0.00385 0.03046 0.09468 111 3PZ 0.07390 0.04565 0.02563 -0.07948 0.23286 112 4XX -0.72822 0.83371 -0.29012 -0.47260 -0.56460 113 4YY -0.63226 0.71394 -0.26835 -0.41575 -0.65970 114 4ZZ -0.72129 0.81447 -0.32535 -0.44607 -0.55284 115 4XY -0.00512 -0.00322 0.00025 0.00284 -0.02287 116 4XZ 0.00949 -0.01368 -0.02203 0.00060 0.03387 117 4YZ -0.01925 0.01074 0.01288 -0.04200 -0.03443 118 14 H 1S 0.06504 -0.06230 0.02067 0.02510 0.01996 119 2S -0.20328 0.19555 -0.11103 -0.28440 -0.22993 120 15 H 1S 0.06551 -0.05768 0.02666 0.04809 0.08870 121 2S -0.20982 0.22648 -0.03164 -0.00428 -0.13225 122 16 C 1S -0.18571 0.21836 -0.07487 -0.13082 0.14201 123 2S 1.13937 -1.11045 0.45401 0.58486 -0.91281 124 2PX -0.00142 -0.02281 -0.01292 -0.04638 0.02439 125 2PY 0.02820 -0.00528 0.01957 -0.01647 0.05123 126 2PZ -0.01107 -0.04206 0.03404 0.03898 -0.03559 127 3S 0.61453 -0.91417 0.19159 0.55955 -0.14062 128 3PX 0.01160 0.03365 0.07285 0.20353 -0.26825 129 3PY -0.09212 0.06069 -0.00370 -0.03112 0.09500 130 3PZ 0.09205 0.04579 0.02468 -0.07795 -0.23333 131 4XX -0.73123 0.83376 -0.28983 -0.47591 0.56139 132 4YY -0.63815 0.71400 -0.26786 -0.41984 0.65704 133 4ZZ -0.72699 0.81453 -0.32485 -0.44922 0.54959 134 4XY 0.00522 0.00314 -0.00018 -0.00270 -0.02279 135 4XZ 0.00742 -0.01370 -0.02188 0.00088 -0.03398 136 4YZ 0.01908 -0.01094 -0.01267 0.04227 -0.03409 137 17 H 1S 0.06887 -0.06225 0.02045 0.02528 -0.01983 138 2S -0.20833 0.19571 -0.11098 -0.28575 0.22838 139 18 H 1S 0.06508 -0.05778 0.02675 0.04857 -0.08844 140 2S -0.21438 0.22643 -0.03127 -0.00528 0.13203 141 19 O 1S 0.00330 0.02906 0.08992 -0.12534 0.08638 142 2S -0.02225 0.12666 0.02098 -0.11065 0.10892 143 2PX -0.03844 0.00207 0.03246 0.04000 -0.03079 144 2PY -0.00813 -0.00231 -0.04555 0.07630 -0.04475 145 2PZ -0.02610 -0.00957 0.02166 0.02008 -0.01543 146 3S 0.01303 -0.58924 -1.08172 1.73331 -1.11664 147 3PX 0.01000 0.06090 0.08042 -0.11326 0.06431 148 3PY -0.05975 0.21562 0.04317 -0.17574 0.14888 149 3PZ 0.00797 0.02862 0.09717 0.00862 0.06140 150 4XX 0.06069 0.07550 0.25102 -0.48803 0.29778 151 4YY 0.00677 0.00059 0.47350 -0.47372 0.28890 152 4ZZ 0.04507 0.10080 0.25393 -0.46635 0.30603 153 4XY 0.04635 0.02693 -0.14933 0.02457 0.00887 154 4XZ 0.07020 -0.04938 -0.01367 -0.12184 0.00930 155 4YZ 0.03445 0.03340 -0.12795 0.00698 0.01202 156 20 O 1S -0.00771 0.02906 0.09024 -0.12513 -0.08695 157 2S -0.03941 0.12676 0.02151 -0.11058 -0.10952 158 2PX -0.03615 0.00212 0.03242 0.03989 0.03098 159 2PY 0.00359 0.00232 0.04560 -0.07624 -0.04519 160 2PZ -0.02595 -0.00956 0.02174 0.01993 0.01543 161 3S 0.16110 -0.58981 -1.08611 1.73138 1.12478 162 3PX -0.01532 0.06088 0.08111 -0.11344 -0.06466 163 3PY 0.08328 -0.21582 -0.04411 0.17554 0.15017 164 3PZ -0.00408 0.02842 0.09748 0.00899 -0.06083 165 4XX 0.02848 0.07544 0.25217 -0.48723 -0.30008 166 4YY -0.02796 0.00075 0.47392 -0.47297 -0.29094 167 4ZZ 0.00763 0.10067 0.25538 -0.46568 -0.30816 168 4XY -0.05085 -0.02688 0.14965 -0.02445 0.00881 169 4XZ 0.07674 -0.04948 -0.01352 -0.12183 -0.00992 170 4YZ -0.03680 -0.03354 0.12848 -0.00693 0.01208 171 21 C 1S 0.05878 0.12895 -0.37510 0.21328 0.00045 172 2S -0.20939 -0.77540 2.06342 -1.32272 -0.00283 173 2PX 0.00011 -0.04787 0.09136 -0.03573 -0.00008 174 2PY 0.00117 0.00007 -0.00016 0.00004 0.01329 175 2PZ 0.00058 -0.06311 0.07425 -0.01729 0.00003 176 3S -0.53392 -0.27053 2.12069 -1.47776 -0.00337 177 3PX 0.10340 -0.11501 -0.14683 0.07378 0.00037 178 3PY 0.00457 0.00007 0.00000 -0.00032 0.16129 179 3PZ 0.07207 0.00285 -0.10986 -0.01802 -0.00012 180 4XX 0.18386 0.50246 -1.41970 0.88566 0.00193 181 4YY 0.19074 0.55736 -1.59553 0.95679 0.00198 182 4ZZ 0.19513 0.52155 -1.43004 0.83494 0.00177 183 4XY 0.00069 -0.00001 -0.00006 -0.00003 0.00470 184 4XZ -0.03938 0.02728 -0.01472 0.06240 0.00016 185 4YZ 0.00125 0.00003 -0.00019 0.00010 0.01031 186 22 H 1S -0.00028 -0.04372 0.06500 -0.02097 -0.00007 187 2S 0.06440 0.15775 -0.41776 0.25079 0.00046 188 23 H 1S -0.00812 -0.06393 0.06687 -0.01005 0.00003 189 2S 0.12215 0.05086 -0.41666 0.35694 0.00095 186 187 188 189 V V V V Eigenvalues -- 4.46800 4.51207 4.67791 4.94102 1 1 C 1S 0.02547 0.24465 -0.02886 -0.09530 2 2S -0.11768 -1.14799 0.20891 0.22940 3 2PX 0.08928 0.09629 -0.01226 -0.03647 4 2PY -0.07215 0.10474 -0.01331 0.03245 5 2PZ 0.08050 0.07635 -0.01588 -0.05515 6 3S -0.55713 -2.57133 0.16274 4.59092 7 3PX -0.16743 -0.56682 -0.06748 1.58299 8 3PY 0.04218 -0.55571 -0.07358 0.90440 9 3PZ -0.13048 -0.46487 -0.05617 1.51572 10 4XX 0.15383 0.87997 -0.11592 -0.34162 11 4YY 0.12105 1.09663 -0.20783 -0.37251 12 4ZZ 0.15846 0.90590 -0.13297 -0.33351 13 4XY -0.10700 -0.05961 0.05274 0.11505 14 4XZ 0.07152 0.03449 -0.04290 -0.05793 15 4YZ -0.07990 -0.05894 -0.00138 0.10306 16 2 C 1S -0.32011 -0.04978 0.06403 0.42968 17 2S 1.65190 0.32353 -0.66892 -0.64540 18 2PX 0.00600 0.04609 0.01309 0.02027 19 2PY -0.10042 -0.06066 0.03624 0.25084 20 2PZ -0.00284 0.06012 -0.04353 0.01745 21 3S 2.26955 0.45620 -0.41234 -6.94848 22 3PX 0.17431 -0.29918 0.13941 -0.06172 23 3PY 0.25787 0.30705 -0.01638 -2.76255 24 3PZ 0.08729 -0.17072 -0.18090 -0.09775 25 4XX -1.21301 -0.32818 0.39013 1.22836 26 4YY -1.21296 -0.22192 0.31285 1.25498 27 4ZZ -1.31706 -0.15733 0.43932 1.29086 28 4XY 0.03878 0.05454 0.05222 -0.06120 29 4XZ -0.10917 -0.05110 0.01539 0.07636 30 4YZ -0.01848 0.09155 0.01075 0.00319 31 3 C 1S -0.32050 0.04981 -0.06430 -0.42959 32 2S 1.65329 -0.32354 0.67009 0.64429 33 2PX 0.00604 -0.04608 -0.01330 -0.01967 34 2PY 0.10045 -0.06056 0.03631 0.25066 35 2PZ -0.00266 -0.06019 0.04376 -0.01731 36 3S 2.27113 -0.45657 0.41363 6.94888 37 3PX 0.17450 0.29956 -0.13991 0.06018 38 3PY -0.25777 0.30685 -0.01676 -2.76128 39 3PZ 0.08662 0.17081 0.18071 0.09324 40 4XX -1.21437 0.32842 -0.39123 -1.22730 41 4YY -1.21424 0.22170 -0.31398 -1.25466 42 4ZZ -1.31812 0.15767 -0.44037 -1.29022 43 4XY -0.03866 0.05443 0.05217 -0.06097 44 4XZ -0.10912 0.05137 -0.01530 -0.07665 45 4YZ 0.01879 0.09159 0.01112 0.00323 46 4 C 1S 0.02517 -0.24477 0.02883 0.09522 47 2S -0.11657 1.14846 -0.20877 -0.22925 48 2PX 0.08933 -0.09624 0.01226 0.03645 49 2PY 0.07212 0.10497 -0.01329 0.03228 50 2PZ 0.08061 -0.07620 0.01593 0.05502 51 3S -0.55402 2.57185 -0.16338 -4.58911 52 3PX -0.16688 0.56651 0.06728 -1.58180 53 3PY -0.04287 -0.55724 -0.07397 0.90858 54 3PZ -0.13017 0.46415 0.05597 -1.51322 55 4XX 0.15321 -0.88051 0.11589 0.34153 56 4YY 0.11934 -1.09675 0.20766 0.37167 57 4ZZ 0.15768 -0.90645 0.13297 0.33360 58 4XY 0.10682 -0.05982 0.05287 0.11497 59 4XZ 0.07190 -0.03467 0.04307 0.05819 60 4YZ 0.07981 -0.05926 -0.00120 0.10300 61 5 H 1S 0.01686 -0.08153 0.00037 0.05166 62 2S -0.00531 0.01357 -0.09844 0.42034 63 6 H 1S 0.01695 0.08160 -0.00032 -0.05160 64 2S -0.00532 -0.01356 0.09850 -0.42020 65 7 C 1S 0.02412 -0.13497 0.30041 -0.22997 66 2S 0.11197 0.72379 -1.06902 -0.01871 67 2PX 0.01036 0.02451 -0.01709 0.06020 68 2PY 0.00801 -0.06341 0.11915 -0.04023 69 2PZ -0.01397 -0.00673 0.13878 -0.05134 70 3S -0.50459 0.96149 -4.07331 6.13953 71 3PX 0.07808 -0.32698 -0.34588 0.42314 72 3PY 0.12359 -0.03441 -1.29739 1.48117 73 3PZ -0.12360 -0.20507 -1.13511 2.20185 74 4XX -0.02146 -0.52294 1.03450 -0.46079 75 4YY 0.02595 -0.64165 1.20057 -0.65556 76 4ZZ 0.03520 -0.52732 1.02444 -0.54454 77 4XY -0.01805 0.01247 0.01092 0.00295 78 4XZ 0.01680 -0.03459 -0.00667 0.01274 79 4YZ 0.01212 0.03545 -0.04732 0.02860 80 8 H 1S 0.02249 -0.04902 -0.09292 -0.00981 81 2S 0.07320 -0.26699 -0.15873 0.33359 82 9 C 1S 0.02437 0.13503 -0.30057 0.23041 83 2S 0.11036 -0.72378 1.06931 0.01812 84 2PX 0.01079 -0.02455 0.01731 -0.06008 85 2PY -0.00814 -0.06334 0.11940 -0.04074 86 2PZ -0.01392 0.00654 -0.13859 0.05138 87 3S -0.50355 -0.96170 4.07547 -6.14395 88 3PX 0.08014 0.32746 0.34537 -0.42243 89 3PY -0.12354 -0.03515 -1.29918 1.48685 90 3PZ -0.12225 0.20559 1.13292 -2.20099 91 4XX -0.02040 0.52302 -1.03494 0.46168 92 4YY 0.02713 0.64165 -1.20087 0.65656 93 4ZZ 0.03615 0.52760 -1.02511 0.54610 94 4XY 0.01802 0.01246 0.01071 0.00296 95 4XZ 0.01701 0.03470 0.00667 -0.01265 96 4YZ -0.01210 0.03570 -0.04770 0.02883 97 10 H 1S 0.02245 0.04908 0.09279 0.00939 98 2S 0.07378 0.26738 0.15828 -0.33376 99 11 H 1S 0.04908 -0.05151 0.02062 0.06448 100 2S -0.30584 -0.06232 -0.05077 0.23369 101 12 H 1S 0.04911 0.05144 -0.02053 -0.06465 102 2S -0.30536 0.06228 0.05048 -0.23440 103 13 C 1S 0.16062 0.24109 0.25658 0.06459 104 2S -0.80375 -1.12331 -0.98472 -0.15940 105 2PX -0.01010 -0.01300 0.01947 -0.01596 106 2PY 0.02153 -0.04643 -0.02769 0.01027 107 2PZ -0.07585 -0.05326 -0.09870 0.09911 108 3S -1.31124 -1.89730 -2.71116 -3.22250 109 3PX 0.00719 0.02388 -0.27602 0.70000 110 3PY -0.12321 0.22171 0.49160 0.33626 111 3PZ 0.26691 0.14163 0.39156 0.93813 112 4XX 0.61094 0.86225 0.84026 0.17426 113 4YY 0.54591 0.98878 1.01475 0.22261 114 4ZZ 0.71659 0.84182 0.90459 0.23645 115 4XY -0.03319 -0.03003 0.00562 -0.04166 116 4XZ 0.04896 -0.01678 0.02517 0.02900 117 4YZ -0.10245 -0.00735 -0.07888 -0.10397 118 14 H 1S -0.00849 0.01950 0.06999 0.09351 119 2S 0.20154 0.19428 0.38234 -0.16334 120 15 H 1S -0.00950 -0.01356 0.01049 0.15028 121 2S 0.13071 0.26367 0.08060 0.18186 122 16 C 1S 0.16095 -0.24104 -0.25649 -0.06470 123 2S -0.80547 1.12311 0.98431 0.15965 124 2PX -0.01009 0.01298 -0.01945 0.01602 125 2PY -0.02128 -0.04652 -0.02782 0.01035 126 2PZ -0.07598 0.05310 0.09860 -0.09898 127 3S -1.31348 1.89751 2.71049 3.22323 128 3PX 0.00727 -0.02377 0.27630 -0.70074 129 3PY 0.12207 0.22181 0.49201 0.33885 130 3PZ 0.26733 -0.14127 -0.39064 -0.93781 131 4XX 0.61232 -0.86213 -0.83991 -0.17463 132 4YY 0.54701 -0.98855 -1.01420 -0.22267 133 4ZZ 0.71798 -0.84165 -0.90440 -0.23712 134 4XY 0.03307 -0.03017 0.00553 -0.04179 135 4XZ 0.04911 0.01672 -0.02518 -0.02910 136 4YZ 0.10207 -0.00766 -0.07898 -0.10398 137 17 H 1S -0.00846 -0.01953 -0.07002 -0.09354 138 2S 0.20174 -0.19428 -0.38229 0.16378 139 18 H 1S -0.00958 0.01356 -0.01048 -0.15023 140 2S 0.13079 -0.26370 -0.08056 -0.18194 141 19 O 1S 0.01847 -0.05490 0.07024 -0.16303 142 2S -0.00070 -0.03867 0.12705 -0.45047 143 2PX 0.00485 0.04055 -0.02189 0.05024 144 2PY -0.01012 0.04058 -0.02922 0.06795 145 2PZ 0.02034 0.00164 -0.02049 0.01056 146 3S -0.21700 0.55648 -1.50994 3.31425 147 3PX -0.05865 0.01205 0.23745 -0.78396 148 3PY 0.04332 -0.07813 0.20297 -0.52502 149 3PZ -0.10844 0.08201 0.06620 -0.27150 150 4XX 0.07271 -0.22340 0.24330 -0.43833 151 4YY 0.10321 -0.18640 0.24401 -0.51759 152 4ZZ 0.04916 -0.21443 0.26380 -0.56270 153 4XY -0.02745 -0.03456 0.03790 0.04448 154 4XZ 0.02578 -0.04683 0.10485 0.01296 155 4YZ -0.02407 -0.04309 0.02542 -0.00463 156 20 O 1S 0.01797 0.05511 -0.06996 0.16280 157 2S -0.00175 0.03903 -0.12653 0.44985 158 2PX 0.00504 -0.04058 0.02180 -0.05009 159 2PY 0.00983 0.04070 -0.02918 0.06782 160 2PZ 0.02037 -0.00156 0.02045 -0.01046 161 3S -0.20994 -0.55956 1.50574 -3.31043 162 3PX -0.06005 -0.01178 -0.23683 0.78293 163 3PY -0.04190 -0.07856 0.20257 -0.52475 164 3PZ -0.10918 -0.08220 -0.06583 0.27062 165 4XX 0.07138 0.22396 -0.24241 0.43764 166 4YY 0.10147 0.18730 -0.24321 0.51711 167 4ZZ 0.04750 0.21501 -0.26282 0.56173 168 4XY 0.02719 -0.03453 0.03815 0.04444 169 4XZ 0.02619 0.04675 -0.10476 -0.01284 170 4YZ 0.02404 -0.04312 0.02548 -0.00462 171 21 C 1S -0.11579 -0.00013 -0.00011 -0.00007 172 2S 0.50929 0.00057 0.00039 0.00003 173 2PX 0.05966 0.00003 0.00001 0.00011 174 2PY 0.00005 -0.02106 0.03222 -0.09740 175 2PZ -0.00510 -0.00004 0.00001 -0.00004 176 3S 0.91216 0.00137 0.00165 -0.00020 177 3PX -0.26974 -0.00044 -0.00040 -0.00020 178 3PY 0.00021 -0.15343 0.06080 -0.06350 179 3PZ 0.11898 -0.00013 -0.00020 0.00029 180 4XX -0.42944 -0.00045 -0.00038 -0.00012 181 4YY -0.43515 -0.00052 -0.00047 -0.00015 182 4ZZ -0.41269 -0.00047 -0.00033 -0.00027 183 4XY 0.00000 0.01752 0.01881 0.01152 184 4XZ 0.00654 0.00002 0.00005 0.00001 185 4YZ 0.00003 -0.01210 0.00999 -0.02647 186 22 H 1S 0.03901 0.00001 -0.00003 0.00007 187 2S -0.02744 -0.00007 -0.00012 0.00016 188 23 H 1S -0.02998 -0.00007 -0.00009 0.00004 189 2S -0.28809 -0.00028 -0.00015 -0.00026 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05281 2 2S -0.06115 0.32267 3 2PX 0.00066 0.00485 0.37616 4 2PY 0.00016 0.00179 0.00118 0.41172 5 2PZ 0.00043 0.00531 0.03000 -0.00110 0.38735 6 3S -0.16360 0.24864 -0.02215 0.00972 -0.03212 7 3PX 0.00327 -0.01740 0.17600 0.00822 -0.07814 8 3PY 0.00301 -0.01629 0.00848 0.13862 -0.02022 9 3PZ 0.00461 -0.01542 -0.06998 -0.00480 0.17783 10 4XX -0.01469 -0.00848 0.00595 -0.00663 -0.00361 11 4YY -0.01701 -0.00297 -0.00392 0.01231 -0.00058 12 4ZZ -0.01551 -0.00632 -0.00563 -0.00920 -0.00129 13 4XY -0.00121 0.00185 -0.00522 0.00015 -0.01185 14 4XZ -0.00467 0.00969 -0.00107 -0.00950 -0.00189 15 4YZ -0.00186 0.00314 -0.01100 -0.00151 -0.00882 16 2 C 1S 0.01789 -0.03602 -0.05879 0.03619 -0.04279 17 2S -0.03360 0.06181 0.11731 -0.07637 0.08490 18 2PX 0.05540 -0.11783 -0.02442 0.13332 -0.23243 19 2PY -0.03748 0.07150 0.12994 -0.04795 0.06106 20 2PZ 0.04324 -0.08946 -0.19767 0.08084 -0.01793 21 3S -0.00871 0.03309 0.13946 -0.04857 0.08661 22 3PX 0.01080 -0.03268 0.02696 0.05920 -0.12136 23 3PY -0.00885 0.02408 0.05565 -0.00111 0.01979 24 3PZ 0.00482 -0.01276 -0.08427 0.03401 0.02279 25 4XX -0.00184 0.00293 -0.01067 -0.00491 0.00685 26 4YY 0.00156 -0.00330 -0.00169 0.01211 -0.00129 27 4ZZ 0.00016 -0.00112 0.00202 -0.00118 -0.01315 28 4XY 0.00329 -0.00657 -0.00341 -0.00305 -0.00813 29 4XZ -0.00425 0.00792 0.00372 -0.00651 0.00039 30 4YZ 0.00305 -0.00599 -0.00840 -0.00166 -0.00158 31 3 C 1S -0.00333 0.00831 0.00085 0.01242 0.00570 32 2S 0.00838 -0.01908 -0.00083 -0.03364 -0.01608 33 2PX -0.00763 0.02488 -0.00933 0.03065 0.03080 34 2PY -0.01158 0.02627 0.00390 0.03310 0.00549 35 2PZ -0.00499 0.01552 0.02240 0.01621 -0.00815 36 3S 0.00441 -0.01916 -0.04504 -0.02582 -0.03708 37 3PX -0.00373 0.01258 -0.00133 0.01773 0.03539 38 3PY -0.00192 0.00996 0.00947 -0.00700 0.00497 39 3PZ -0.00475 0.01011 0.04068 0.02571 -0.01550 40 4XX 0.00063 -0.00135 -0.00749 -0.00232 0.00589 41 4YY -0.00180 0.00429 0.00158 0.00955 0.00050 42 4ZZ 0.00070 -0.00116 0.00444 -0.00252 -0.00436 43 4XY -0.00113 0.00213 -0.00068 0.00620 0.00134 44 4XZ 0.00051 -0.00101 0.00347 -0.00104 -0.00276 45 4YZ -0.00077 0.00144 0.00200 0.00444 -0.00099 46 4 C 1S 0.01692 -0.03305 0.00291 -0.07818 -0.00248 47 2S -0.03305 0.05635 -0.00721 0.16030 -0.00119 48 2PX 0.00299 -0.00737 0.12930 -0.00850 -0.10472 49 2PY 0.07818 -0.16030 0.00818 -0.31017 -0.00118 50 2PZ -0.00235 -0.00146 -0.10474 0.00065 0.10596 51 3S -0.00349 0.03562 0.00968 0.12787 0.04462 52 3PX 0.00088 0.00639 0.10576 -0.01580 -0.05383 53 3PY 0.01366 -0.04393 0.01361 -0.09138 -0.01177 54 3PZ -0.00182 0.00678 -0.05992 -0.01622 0.08684 55 4XX 0.00255 -0.00569 -0.00050 -0.00877 0.00023 56 4YY -0.00670 0.01176 0.00132 0.00531 0.00028 57 4ZZ 0.00259 -0.00585 0.00086 -0.00890 -0.00166 58 4XY -0.00010 -0.00039 -0.01287 -0.00168 0.00012 59 4XZ 0.00063 -0.00155 0.00073 -0.00314 0.00040 60 4YZ -0.00019 -0.00006 0.00023 -0.00013 -0.01358 61 5 H 1S -0.06071 0.11256 -0.14366 -0.13188 -0.17768 62 2S -0.01401 0.02575 -0.13446 -0.11885 -0.16949 63 6 H 1S 0.01233 -0.02542 0.01703 -0.04223 0.01379 64 2S 0.01533 -0.02619 0.03428 -0.08484 0.03888 65 7 C 1S -0.00246 0.00390 0.01076 -0.00027 -0.00437 66 2S 0.00405 -0.00797 -0.02540 0.00107 0.01094 67 2PX -0.00642 0.02262 0.02886 0.00088 -0.00096 68 2PY -0.00208 0.00526 0.01533 -0.00124 -0.00986 69 2PZ 0.00276 -0.00598 -0.00683 -0.00233 -0.01186 70 3S 0.00563 -0.01487 -0.06298 0.00061 0.03615 71 3PX -0.00796 0.01053 0.00783 0.00182 0.00070 72 3PY -0.00434 0.00911 0.02292 -0.00271 -0.01586 73 3PZ 0.00217 -0.01290 -0.03177 -0.00393 -0.00708 74 4XX -0.00108 0.00173 0.00804 -0.00030 -0.00437 75 4YY 0.00004 -0.00074 -0.00338 0.00025 0.00152 76 4ZZ -0.00020 -0.00025 -0.00148 0.00029 0.00027 77 4XY 0.00014 -0.00029 0.00409 0.00084 -0.00400 78 4XZ -0.00051 0.00110 -0.00235 -0.00044 0.00207 79 4YZ 0.00042 -0.00067 -0.00565 -0.00084 0.00501 80 8 H 1S 0.00195 -0.00599 -0.03031 -0.00076 0.02247 81 2S 0.00054 -0.00297 -0.02551 -0.00552 0.00798 82 9 C 1S -0.00121 0.00225 0.01345 0.00314 -0.00938 83 2S 0.00129 -0.00316 -0.02801 -0.00530 0.02129 84 2PX -0.00529 0.01226 0.08188 0.01661 -0.06100 85 2PY -0.00060 0.00090 -0.00692 -0.00304 0.01109 86 2PZ 0.00285 -0.00691 -0.06447 -0.01089 0.04859 87 3S 0.00734 -0.01230 -0.06722 -0.01409 0.04969 88 3PX -0.00222 0.00903 0.06084 0.01037 -0.04035 89 3PY -0.00212 0.00249 -0.03099 -0.00137 0.02711 90 3PZ 0.00397 -0.00409 -0.05272 -0.01629 0.05174 91 4XX -0.00019 0.00018 0.00161 -0.00005 -0.00080 92 4YY -0.00003 0.00017 -0.00101 0.00026 0.00091 93 4ZZ -0.00034 0.00051 0.00149 -0.00004 -0.00061 94 4XY 0.00008 -0.00078 -0.00070 0.00030 -0.00060 95 4XZ -0.00023 0.00033 0.00178 0.00061 -0.00130 96 4YZ -0.00024 0.00067 0.00186 0.00041 -0.00059 97 10 H 1S 0.00030 -0.00026 0.00341 -0.00131 -0.00179 98 2S 0.00057 0.00036 0.02841 -0.00220 -0.01951 99 11 H 1S -0.00869 0.01886 0.00148 0.03545 0.00187 100 2S -0.01239 0.02562 0.00871 0.07000 0.00353 101 12 H 1S 0.01191 -0.02363 -0.02304 0.03648 -0.01348 102 2S 0.01300 -0.02258 -0.04375 0.07230 -0.00912 103 13 C 1S -0.00257 0.00476 -0.00007 0.00367 0.00692 104 2S 0.00458 -0.00827 0.00433 -0.00673 -0.01714 105 2PX -0.00190 0.00429 -0.00986 0.00739 0.01203 106 2PY -0.00371 0.00821 0.02704 -0.01153 0.00321 107 2PZ -0.00740 0.01106 -0.01628 0.02284 0.02532 108 3S 0.01322 -0.02237 -0.01057 -0.02930 -0.01867 109 3PX -0.00114 0.00178 -0.00278 0.00152 0.00387 110 3PY -0.00336 0.00706 0.02429 -0.00841 -0.00271 111 3PZ -0.00484 0.00681 -0.01213 0.02355 0.01108 112 4XX -0.00032 0.00038 -0.00046 -0.00009 0.00094 113 4YY -0.00014 0.00032 0.00079 0.00193 -0.00189 114 4ZZ 0.00031 -0.00054 -0.00010 -0.00206 0.00072 115 4XY 0.00008 -0.00038 -0.00044 0.00106 -0.00046 116 4XZ 0.00016 -0.00034 0.00092 -0.00084 -0.00058 117 4YZ 0.00023 -0.00092 -0.00142 0.00009 0.00000 118 14 H 1S -0.00055 0.00017 -0.00016 0.00254 0.00081 119 2S -0.00082 -0.00032 0.00246 0.00694 -0.00611 120 15 H 1S -0.00115 0.00107 -0.00301 -0.00058 0.00692 121 2S -0.00181 0.00204 -0.01671 -0.00441 0.02169 122 16 C 1S -0.00300 0.00560 0.00464 -0.00164 0.01211 123 2S 0.00631 -0.01496 -0.01225 0.00615 -0.03003 124 2PX -0.00822 0.02139 0.00171 -0.01054 0.03104 125 2PY -0.00154 0.00383 0.00259 0.00398 0.00717 126 2PZ -0.01170 0.03073 0.04495 -0.00707 0.02369 127 3S 0.00719 -0.01553 -0.00303 -0.01218 -0.07676 128 3PX -0.00449 0.00888 0.00098 -0.00720 0.01255 129 3PY -0.00382 0.00833 0.00361 0.00408 0.02185 130 3PZ -0.00787 0.01811 0.04039 0.00937 0.01993 131 4XX -0.00121 0.00245 -0.00007 -0.00208 0.00511 132 4YY 0.00061 -0.00140 -0.00258 0.00167 -0.00212 133 4ZZ -0.00030 0.00014 0.00511 -0.00111 -0.00087 134 4XY 0.00020 -0.00066 -0.00119 -0.00021 0.00021 135 4XZ -0.00130 0.00289 -0.00044 -0.00296 0.00895 136 4YZ 0.00048 -0.00129 -0.00368 0.00171 -0.00028 137 17 H 1S -0.00763 0.01920 0.00653 -0.01492 0.03093 138 2S -0.01106 0.02878 0.00417 -0.02120 0.07116 139 18 H 1S 0.00168 -0.00352 0.02400 0.00267 -0.02740 140 2S 0.00163 -0.00424 0.01989 -0.00096 -0.02212 141 19 O 1S 0.00007 0.00040 -0.00321 -0.00044 0.00289 142 2S 0.00022 -0.00139 0.00582 0.00008 -0.00442 143 2PX 0.00257 -0.00625 -0.04651 -0.00750 0.03388 144 2PY 0.00134 0.00019 -0.00321 -0.00220 0.00072 145 2PZ -0.00130 0.00361 0.03067 0.00289 -0.02127 146 3S -0.00155 -0.00180 0.02325 0.00514 -0.02646 147 3PX 0.00267 -0.00525 -0.04321 -0.00919 0.03498 148 3PY 0.00133 -0.00033 -0.00295 -0.00126 0.00079 149 3PZ -0.00124 0.00379 0.02745 0.00258 -0.01861 150 4XX 0.00020 -0.00021 -0.00302 -0.00080 0.00284 151 4YY 0.00010 -0.00004 -0.00051 -0.00014 0.00092 152 4ZZ 0.00020 -0.00016 0.00120 -0.00023 -0.00083 153 4XY -0.00008 0.00015 0.00130 0.00021 -0.00124 154 4XZ 0.00000 0.00000 0.00049 0.00007 -0.00042 155 4YZ -0.00005 0.00012 0.00006 0.00018 -0.00001 156 20 O 1S 0.00051 -0.00201 -0.00348 0.00093 0.00061 157 2S -0.00189 0.00462 0.00389 -0.00300 0.00148 158 2PX 0.00394 -0.01583 -0.00880 0.00281 -0.00937 159 2PY 0.00091 0.00376 0.00009 0.00134 -0.00070 160 2PZ -0.00008 0.00014 -0.00217 0.00147 0.00864 161 3S -0.00038 0.01150 0.03954 -0.00330 -0.01484 162 3PX 0.00273 -0.01327 -0.01514 -0.00003 -0.00298 163 3PY 0.00105 0.00295 0.00387 0.00039 -0.00129 164 3PZ -0.00115 0.00087 -0.00654 0.00071 0.00989 165 4XX 0.00002 -0.00078 -0.00221 -0.00013 0.00087 166 4YY -0.00031 0.00001 -0.00127 -0.00017 0.00115 167 4ZZ -0.00038 0.00005 -0.00087 -0.00064 0.00156 168 4XY 0.00007 -0.00077 -0.00047 0.00026 -0.00047 169 4XZ 0.00014 0.00012 0.00004 0.00000 0.00024 170 4YZ -0.00002 -0.00031 -0.00143 -0.00017 0.00102 171 21 C 1S -0.00041 0.00056 0.00205 -0.00099 -0.00039 172 2S 0.00096 -0.00225 -0.00628 0.00078 0.00209 173 2PX -0.00107 0.00265 0.00580 -0.00134 -0.00229 174 2PY -0.00163 0.00251 -0.00006 -0.00252 0.00482 175 2PZ 0.00023 0.00003 0.00656 0.00066 -0.00835 176 3S 0.00170 -0.00309 -0.01020 0.00743 0.00090 177 3PX 0.00050 -0.00093 0.00026 -0.00261 -0.00254 178 3PY -0.00065 0.00162 -0.00014 -0.00125 0.00160 179 3PZ -0.00063 0.00159 0.00952 0.00083 -0.00780 180 4XX -0.00026 0.00081 0.00170 -0.00020 -0.00046 181 4YY 0.00015 -0.00053 -0.00084 -0.00008 0.00036 182 4ZZ 0.00006 -0.00027 -0.00087 -0.00010 0.00005 183 4XY 0.00001 0.00032 -0.00117 -0.00028 0.00141 184 4XZ -0.00001 0.00008 0.00033 0.00027 -0.00043 185 4YZ 0.00009 -0.00010 0.00136 0.00032 -0.00175 186 22 H 1S -0.00113 0.00323 0.00733 -0.00013 -0.00202 187 2S -0.00251 0.00657 0.01857 0.00028 -0.00617 188 23 H 1S 0.00060 -0.00123 -0.00328 0.00015 -0.00037 189 2S 0.00073 -0.00223 -0.00884 -0.00377 0.00543 6 7 8 9 10 6 3S 0.25651 7 3PX -0.00076 0.11421 8 3PY 0.00375 0.01400 0.06130 9 3PZ -0.01303 -0.07211 -0.01161 0.10683 10 4XX -0.00534 0.00360 -0.00029 -0.00246 0.00089 11 4YY -0.00286 -0.00131 0.00283 0.00071 -0.00026 12 4ZZ -0.00292 -0.00169 -0.00273 0.00090 0.00023 13 4XY 0.00409 0.00105 -0.00034 -0.00383 -0.00017 14 4XZ 0.00850 -0.00039 -0.00284 -0.00096 -0.00003 15 4YZ 0.00629 -0.00273 0.00070 -0.00135 0.00009 16 2 C 1S 0.01598 -0.00362 0.00584 0.00601 -0.00147 17 2S 0.01393 0.02777 -0.00946 0.00699 0.00240 18 2PX -0.05867 0.04705 0.08920 -0.09705 0.00837 19 2PY 0.10052 0.05575 0.00784 0.00447 0.00444 20 2PZ -0.03810 -0.06960 0.03353 0.03898 -0.00519 21 3S -0.03621 0.02661 0.00313 -0.00402 0.00429 22 3PX 0.00301 0.04590 0.04758 -0.05835 0.00530 23 3PY 0.01579 0.01749 0.00515 -0.00578 0.00215 24 3PZ 0.00460 -0.03442 0.00167 0.03248 -0.00486 25 4XX 0.00412 -0.00713 -0.00295 0.00630 -0.00012 26 4YY -0.00594 -0.00101 0.00322 -0.00069 -0.00029 27 4ZZ 0.00237 0.00479 0.00097 -0.00673 0.00026 28 4XY -0.00374 0.00049 0.00002 -0.00250 0.00035 29 4XZ 0.00647 0.00182 -0.00309 -0.00093 -0.00016 30 4YZ -0.00422 -0.00312 0.00026 0.00118 -0.00002 31 3 C 1S -0.00554 -0.00904 0.00498 -0.00598 0.00019 32 2S -0.01879 0.00954 -0.01900 -0.00240 -0.00032 33 2PX -0.04534 -0.04819 -0.01776 -0.00091 -0.00279 34 2PY 0.09053 0.00128 0.04908 -0.00081 0.00093 35 2PZ -0.01680 0.00246 0.00510 -0.03635 0.00158 36 3S -0.00757 -0.00835 -0.01415 0.00347 -0.00020 37 3PX -0.03261 -0.02684 -0.01660 0.00979 -0.00286 38 3PY 0.02592 0.00428 0.00655 -0.00401 -0.00012 39 3PZ 0.00835 0.02527 0.01537 -0.02804 0.00127 40 4XX -0.00121 -0.00517 -0.00041 0.00468 0.00010 41 4YY 0.00659 0.00046 0.00486 -0.00048 -0.00016 42 4ZZ -0.00367 0.00272 -0.00244 -0.00324 0.00000 43 4XY 0.00410 0.00058 0.00242 0.00134 -0.00022 44 4XZ -0.00095 0.00322 -0.00017 -0.00196 -0.00001 45 4YZ 0.00243 0.00179 0.00132 -0.00002 -0.00009 46 4 C 1S -0.00348 0.00087 -0.01365 -0.00184 0.00255 47 2S 0.03559 0.00640 0.04389 0.00685 -0.00569 48 2PX 0.00955 0.10574 -0.01375 -0.05990 -0.00047 49 2PY -0.12795 0.01566 -0.09141 0.01601 0.00877 50 2PZ 0.04441 -0.05381 0.01154 0.08690 0.00025 51 3S -0.01467 -0.00468 0.01704 0.01535 -0.00643 52 3PX -0.00469 0.06747 -0.01783 -0.04685 -0.00101 53 3PY -0.01709 0.01779 -0.01565 -0.00093 0.00376 54 3PZ 0.01534 -0.04681 0.00087 0.05417 0.00068 55 4XX -0.00642 -0.00102 -0.00376 0.00068 0.00024 56 4YY 0.01170 0.00009 0.00248 -0.00101 -0.00025 57 4ZZ -0.00535 0.00102 -0.00256 -0.00133 0.00033 58 4XY 0.00261 -0.00551 -0.00061 0.00377 -0.00022 59 4XZ -0.00361 0.00034 -0.00183 0.00009 0.00000 60 4YZ 0.00413 0.00452 0.00152 -0.00597 0.00020 61 5 H 1S 0.11844 -0.03333 -0.04135 -0.05513 -0.00080 62 2S 0.05629 -0.02189 -0.02822 -0.04607 0.00147 63 6 H 1S -0.06009 -0.00553 -0.01937 -0.00275 0.00075 64 2S -0.06802 -0.00751 -0.03687 0.00205 0.00170 65 7 C 1S 0.01007 0.01203 -0.00301 -0.00439 -0.00075 66 2S -0.02305 -0.02807 0.00306 0.00770 0.00111 67 2PX -0.00205 0.02412 -0.01870 -0.02038 -0.00708 68 2PY 0.01387 0.01782 -0.00546 -0.01506 -0.00107 69 2PZ -0.01916 -0.01817 0.00937 -0.00312 0.00564 70 3S -0.00897 -0.05208 0.01649 0.03290 0.00254 71 3PX 0.00670 0.01413 -0.01020 -0.00570 -0.00454 72 3PY 0.01455 0.01939 -0.00091 -0.01521 -0.00097 73 3PZ -0.00451 -0.02108 0.01175 0.00888 0.00405 74 4XX -0.00151 0.00382 0.00110 -0.00487 0.00029 75 4YY 0.00116 -0.00122 -0.00033 0.00193 -0.00010 76 4ZZ 0.00141 0.00004 -0.00046 0.00117 -0.00015 77 4XY 0.00160 0.00390 0.00159 -0.00267 0.00006 78 4XZ -0.00122 -0.00223 -0.00156 0.00114 -0.00029 79 4YZ -0.00210 -0.00508 -0.00030 0.00389 0.00000 80 8 H 1S -0.00678 -0.02242 -0.00118 0.02145 -0.00106 81 2S 0.00140 -0.01162 -0.00589 0.01452 -0.00189 82 9 C 1S 0.00420 0.01005 0.00361 -0.00705 -0.00026 83 2S 0.00148 -0.01759 -0.00503 0.01762 0.00026 84 2PX 0.04810 0.08041 0.02182 -0.04682 -0.00165 85 2PY -0.00387 -0.00934 0.00212 0.01201 0.00117 86 2PZ -0.02713 -0.05946 -0.00925 0.04308 0.00052 87 3S -0.02770 -0.05181 -0.01987 0.03790 0.00051 88 3PX 0.02070 0.05026 0.01282 -0.03649 -0.00035 89 3PY -0.00001 -0.02715 0.00283 0.02151 0.00048 90 3PZ -0.03116 -0.05466 -0.01448 0.03654 0.00039 91 4XX -0.00085 0.00076 -0.00037 0.00029 -0.00007 92 4YY -0.00061 -0.00139 0.00020 -0.00004 0.00004 93 4ZZ 0.00139 0.00155 0.00022 -0.00090 -0.00004 94 4XY 0.00014 -0.00058 0.00129 0.00035 0.00032 95 4XZ 0.00303 0.00236 0.00151 -0.00052 0.00006 96 4YZ 0.00105 0.00173 -0.00033 -0.00089 -0.00033 97 10 H 1S 0.00436 0.00435 0.00206 -0.00219 0.00109 98 2S 0.00366 0.02071 0.00446 -0.01783 0.00137 99 11 H 1S 0.05549 0.00105 0.03132 0.00053 -0.00040 100 2S 0.06321 0.00482 0.04720 -0.00118 -0.00029 101 12 H 1S -0.06220 -0.01725 0.00543 -0.00750 -0.00163 102 2S -0.05662 -0.02676 0.00846 -0.00035 -0.00336 103 13 C 1S 0.01064 -0.00079 0.00347 0.00462 0.00005 104 2S -0.02111 0.00311 -0.00634 -0.01235 -0.00012 105 2PX 0.01031 -0.00920 0.01591 0.00413 0.00037 106 2PY 0.01829 0.01841 -0.00774 -0.00359 0.00090 107 2PZ 0.07928 0.00128 0.02531 0.04078 -0.00046 108 3S -0.05518 -0.00753 -0.02594 -0.01095 -0.00131 109 3PX 0.00627 -0.00304 0.00815 0.00187 0.00050 110 3PY 0.01613 0.01527 -0.00141 -0.00532 0.00099 111 3PZ 0.03892 -0.00160 0.01603 0.02188 -0.00036 112 4XX 0.00339 0.00054 0.00107 0.00127 0.00006 113 4YY 0.00114 0.00065 0.00177 -0.00157 0.00003 114 4ZZ -0.00280 -0.00070 -0.00239 0.00055 -0.00003 115 4XY -0.00081 -0.00028 0.00118 -0.00067 -0.00002 116 4XZ -0.00035 0.00122 0.00038 -0.00105 0.00008 117 4YZ 0.00125 0.00014 0.00088 0.00143 0.00004 118 14 H 1S 0.01825 0.00492 0.01324 0.00157 0.00054 119 2S 0.02668 0.01260 0.02032 -0.00393 0.00084 120 15 H 1S 0.02284 0.00290 -0.00355 0.01714 -0.00044 121 2S 0.02060 -0.00986 -0.00587 0.02718 -0.00034 122 16 C 1S 0.00529 0.00017 -0.00383 0.00916 -0.00043 123 2S -0.00812 0.00286 0.00837 -0.01795 0.00034 124 2PX 0.02613 -0.00637 -0.02657 0.02727 -0.00014 125 2PY -0.00989 -0.00895 0.00613 0.00246 -0.00024 126 2PZ -0.00233 0.00251 -0.03110 -0.00547 -0.00107 127 3S 0.01484 0.02177 0.01663 -0.04066 0.00232 128 3PX 0.00588 -0.00425 -0.01381 0.01033 0.00008 129 3PY 0.01041 -0.00545 0.00612 0.01120 -0.00015 130 3PZ -0.00915 0.00447 -0.00845 -0.00608 -0.00003 131 4XX 0.00178 -0.00130 -0.00286 0.00258 -0.00017 132 4YY -0.00262 -0.00108 0.00003 -0.00048 -0.00016 133 4ZZ 0.00043 0.00257 0.00170 -0.00163 0.00036 134 4XY -0.00113 -0.00076 0.00091 -0.00027 -0.00003 135 4XZ 0.00249 -0.00172 -0.00211 0.00481 -0.00028 136 4YZ 0.00106 -0.00098 0.00183 0.00150 -0.00006 137 17 H 1S 0.01802 -0.00340 -0.02725 0.01760 -0.00084 138 2S 0.02599 -0.01121 -0.03702 0.04017 -0.00259 139 18 H 1S -0.01507 0.01276 0.00280 -0.02964 0.00091 140 2S -0.01584 0.00783 0.00271 -0.02334 0.00176 141 19 O 1S -0.00681 -0.00439 -0.00254 0.00088 -0.00001 142 2S 0.01605 0.00923 0.00651 0.00041 0.00014 143 2PX -0.03355 -0.04753 -0.01534 0.02840 0.00055 144 2PY -0.02512 -0.01527 -0.00644 -0.01236 -0.00006 145 2PZ 0.01765 0.02871 0.00147 -0.02856 -0.00080 146 3S 0.02761 0.02816 0.00831 -0.01345 -0.00043 147 3PX -0.02821 -0.04356 -0.01309 0.02805 0.00051 148 3PY -0.02023 -0.01183 -0.00427 -0.00866 0.00005 149 3PZ 0.01691 0.02604 0.00301 -0.02360 -0.00058 150 4XX -0.00091 -0.00276 -0.00078 0.00207 0.00003 151 4YY 0.00042 -0.00014 0.00029 0.00112 0.00003 152 4ZZ -0.00047 0.00078 0.00022 -0.00084 0.00007 153 4XY 0.00143 0.00173 0.00056 -0.00089 -0.00004 154 4XZ 0.00074 0.00072 0.00021 -0.00009 0.00001 155 4YZ 0.00016 0.00016 0.00000 0.00038 -0.00004 156 20 O 1S 0.00048 -0.00122 0.00509 0.00200 0.00022 157 2S -0.00838 -0.00288 -0.01130 -0.00355 -0.00047 158 2PX -0.01485 -0.00650 0.02172 -0.00858 0.00330 159 2PY -0.05046 -0.02110 0.00456 -0.01449 0.00011 160 2PZ 0.05301 0.01858 -0.01421 0.02394 -0.00194 161 3S 0.00571 0.02423 -0.01790 -0.02017 -0.00092 162 3PX -0.01419 -0.01206 0.01654 -0.00232 0.00284 163 3PY -0.03377 -0.01198 0.00199 -0.01125 0.00005 164 3PZ 0.03698 0.01065 -0.01249 0.01919 -0.00217 165 4XX 0.00005 -0.00167 0.00038 0.00148 0.00019 166 4YY -0.00286 -0.00202 0.00047 0.00018 0.00001 167 4ZZ -0.00033 -0.00071 -0.00027 0.00089 -0.00011 168 4XY 0.00000 0.00001 0.00088 -0.00005 0.00012 169 4XZ -0.00114 -0.00050 -0.00014 -0.00025 -0.00005 170 4YZ 0.00178 -0.00034 -0.00047 0.00178 0.00000 171 21 C 1S 0.00370 0.00284 -0.00063 -0.00010 -0.00015 172 2S -0.00762 -0.00627 0.00236 0.00235 0.00038 173 2PX 0.01487 0.00769 -0.00546 -0.00129 -0.00047 174 2PY 0.01445 0.00477 -0.00390 0.00648 -0.00041 175 2PZ -0.00493 0.00516 0.00100 -0.00882 -0.00022 176 3S -0.00882 -0.00883 0.00509 0.00283 0.00050 177 3PX 0.00099 0.00089 -0.00208 -0.00158 0.00004 178 3PY -0.00169 -0.00122 -0.00242 -0.00050 -0.00017 179 3PZ 0.00600 0.01060 -0.00094 -0.00698 -0.00069 180 4XX 0.00253 0.00193 -0.00059 -0.00029 -0.00015 181 4YY 0.00039 -0.00040 -0.00019 0.00048 0.00005 182 4ZZ -0.00297 -0.00152 0.00060 -0.00027 0.00009 183 4XY -0.00191 -0.00186 -0.00113 0.00075 -0.00007 184 4XZ -0.00113 -0.00010 0.00044 -0.00044 0.00001 185 4YZ -0.00210 0.00027 0.00093 -0.00246 0.00010 186 22 H 1S 0.01388 0.00887 -0.00352 -0.00090 -0.00060 187 2S 0.02346 0.01990 -0.00504 -0.00510 -0.00128 188 23 H 1S -0.01302 -0.00590 0.00281 -0.00209 0.00037 189 2S -0.02031 -0.01429 0.00252 0.00191 0.00102 11 12 13 14 15 11 4YY 0.00109 12 4ZZ -0.00013 0.00083 13 4XY 0.00001 0.00026 0.00099 14 4XZ -0.00046 0.00020 0.00021 0.00070 15 4YZ -0.00013 0.00001 0.00045 0.00026 0.00115 16 2 C 1S 0.00125 -0.00027 0.00377 -0.00329 0.00339 17 2S -0.00337 0.00036 -0.00670 0.00644 -0.00643 18 2PX 0.00193 -0.00252 0.00287 -0.00351 0.00897 19 2PY -0.01302 0.00171 0.00161 0.00716 0.00152 20 2PZ 0.00260 0.01005 0.00839 0.00089 0.00097 21 3S -0.00307 -0.00186 -0.00934 0.00397 -0.00720 22 3PX -0.00045 -0.00256 0.00071 -0.00066 0.00550 23 3PY -0.00425 -0.00097 -0.00013 0.00158 0.00055 24 3PZ 0.00204 0.00456 0.00458 0.00057 -0.00154 25 4XX -0.00020 0.00006 0.00001 0.00006 0.00041 26 4YY 0.00092 -0.00041 -0.00024 -0.00056 -0.00026 27 4ZZ -0.00037 0.00025 0.00058 0.00016 0.00036 28 4XY -0.00017 0.00025 0.00030 -0.00001 0.00030 29 4XZ -0.00025 0.00009 0.00014 0.00046 -0.00012 30 4YZ 0.00004 0.00045 0.00013 0.00005 0.00013 31 3 C 1S -0.00098 -0.00020 -0.00171 -0.00012 -0.00115 32 2S 0.00212 0.00062 0.00348 0.00018 0.00232 33 2PX -0.00150 0.00069 0.00043 -0.00171 -0.01013 34 2PY -0.00418 -0.00060 -0.00554 0.00007 -0.00206 35 2PZ -0.00321 -0.00128 -0.00752 -0.00064 0.00060 36 3S 0.00142 0.00107 0.00611 0.00055 0.00394 37 3PX 0.00086 0.00047 0.00122 -0.00129 -0.00658 38 3PY -0.00096 -0.00005 -0.00301 -0.00019 -0.00121 39 3PZ -0.00088 -0.00187 -0.00405 -0.00058 0.00139 40 4XX 0.00005 -0.00004 -0.00036 -0.00002 0.00032 41 4YY -0.00006 -0.00025 -0.00013 -0.00009 -0.00010 42 4ZZ 0.00001 0.00015 0.00015 -0.00001 -0.00047 43 4XY 0.00029 -0.00018 0.00008 -0.00005 0.00023 44 4XZ 0.00021 0.00002 0.00009 0.00004 0.00000 45 4YZ 0.00022 -0.00017 0.00031 -0.00004 0.00002 46 4 C 1S -0.00670 0.00259 0.00009 0.00063 0.00017 47 2S 0.01176 -0.00585 0.00042 -0.00155 0.00009 48 2PX 0.00129 0.00087 0.01287 0.00075 -0.00023 49 2PY -0.00531 0.00890 -0.00172 0.00314 -0.00018 50 2PZ 0.00023 -0.00161 -0.00012 0.00042 0.01359 51 3S 0.01172 -0.00535 -0.00258 -0.00362 -0.00410 52 3PX 0.00009 0.00101 0.00551 0.00035 -0.00453 53 3PY -0.00248 0.00257 -0.00063 0.00184 0.00150 54 3PZ -0.00102 -0.00131 -0.00378 0.00009 0.00598 55 4XX -0.00025 0.00033 0.00022 0.00000 -0.00020 56 4YY -0.00017 -0.00028 -0.00010 0.00024 0.00008 57 4ZZ -0.00028 0.00032 -0.00024 0.00004 0.00000 58 4XY 0.00010 0.00024 0.00045 0.00008 0.00057 59 4XZ 0.00024 0.00004 -0.00008 0.00004 -0.00010 60 4YZ -0.00008 0.00000 0.00057 0.00010 0.00072 61 5 H 1S -0.00374 0.00386 0.00858 0.00847 0.01052 62 2S -0.00333 0.00513 0.00839 0.00616 0.01026 63 6 H 1S 0.00192 0.00083 -0.00559 -0.00009 -0.00683 64 2S -0.00136 0.00182 -0.00598 0.00040 -0.00742 65 7 C 1S 0.00017 -0.00029 0.00024 0.00045 -0.00083 66 2S -0.00047 0.00015 -0.00056 -0.00114 0.00127 67 2PX 0.00346 0.00342 0.00304 0.00059 -0.00509 68 2PY 0.00086 -0.00003 0.00035 0.00017 -0.00134 69 2PZ -0.00175 -0.00310 -0.00278 0.00062 0.00437 70 3S -0.00246 0.00026 -0.00121 -0.00040 0.00314 71 3PX 0.00217 0.00243 0.00256 0.00059 -0.00335 72 3PY -0.00022 0.00100 0.00149 0.00078 -0.00136 73 3PZ -0.00157 -0.00162 -0.00156 0.00044 0.00421 74 4XX -0.00015 -0.00028 -0.00011 0.00012 0.00009 75 4YY 0.00011 0.00002 0.00000 -0.00007 -0.00002 76 4ZZ 0.00007 0.00021 0.00012 0.00003 -0.00005 77 4XY 0.00003 -0.00003 -0.00007 -0.00003 0.00003 78 4XZ 0.00016 0.00017 0.00011 -0.00004 -0.00013 79 4YZ -0.00008 0.00003 0.00002 -0.00008 0.00003 80 8 H 1S -0.00003 0.00133 0.00069 -0.00089 -0.00039 81 2S 0.00040 0.00199 0.00194 -0.00025 -0.00107 82 9 C 1S -0.00007 -0.00015 0.00016 0.00019 -0.00013 83 2S 0.00010 0.00022 -0.00047 -0.00028 0.00029 84 2PX 0.00083 0.00070 0.00005 0.00097 -0.00034 85 2PY -0.00088 -0.00024 -0.00087 0.00046 0.00120 86 2PZ -0.00015 -0.00057 0.00071 -0.00033 -0.00031 87 3S 0.00093 -0.00096 -0.00222 -0.00136 0.00109 88 3PX 0.00020 -0.00005 -0.00072 0.00043 -0.00008 89 3PY -0.00101 0.00015 -0.00041 0.00034 0.00098 90 3PZ -0.00032 -0.00046 -0.00079 -0.00056 -0.00042 91 4XX 0.00006 -0.00002 0.00029 0.00003 -0.00020 92 4YY -0.00003 -0.00002 -0.00013 -0.00004 0.00006 93 4ZZ -0.00002 0.00007 -0.00008 0.00005 0.00001 94 4XY -0.00014 -0.00017 -0.00015 0.00000 0.00031 95 4XZ -0.00002 -0.00004 -0.00013 0.00003 0.00013 96 4YZ 0.00013 0.00016 0.00022 -0.00001 -0.00034 97 10 H 1S -0.00057 -0.00012 -0.00142 0.00012 0.00138 98 2S -0.00071 -0.00026 -0.00158 0.00021 0.00097 99 11 H 1S -0.00129 -0.00074 -0.00159 -0.00028 -0.00095 100 2S -0.00120 -0.00173 -0.00224 -0.00049 -0.00046 101 12 H 1S 0.00783 -0.00250 -0.00408 -0.00315 -0.00321 102 2S 0.00863 -0.00301 -0.00225 -0.00472 -0.00243 103 13 C 1S -0.00022 -0.00037 0.00004 0.00011 0.00025 104 2S 0.00042 0.00057 -0.00034 -0.00023 -0.00077 105 2PX 0.00061 -0.00080 -0.00021 -0.00007 0.00113 106 2PY -0.00187 0.00044 0.00036 0.00072 -0.00088 107 2PZ 0.00048 -0.00075 0.00148 0.00007 0.00026 108 3S 0.00205 0.00174 0.00005 -0.00077 -0.00318 109 3PX -0.00006 -0.00034 -0.00004 0.00016 0.00059 110 3PY -0.00212 0.00059 0.00040 0.00102 -0.00073 111 3PZ 0.00054 -0.00067 0.00152 -0.00002 0.00044 112 4XX 0.00001 -0.00005 -0.00002 0.00003 0.00019 113 4YY -0.00009 0.00000 -0.00010 0.00001 -0.00001 114 4ZZ 0.00003 0.00004 0.00020 -0.00001 -0.00010 115 4XY 0.00001 0.00009 0.00008 0.00002 -0.00001 116 4XZ 0.00005 -0.00005 -0.00009 0.00004 0.00036 117 4YZ -0.00008 0.00019 0.00027 0.00019 0.00005 118 14 H 1S 0.00014 -0.00006 0.00021 0.00034 0.00121 119 2S 0.00001 -0.00012 0.00003 0.00057 0.00300 120 15 H 1S -0.00031 0.00065 0.00136 0.00029 -0.00142 121 2S -0.00067 0.00067 0.00145 0.00047 -0.00125 122 16 C 1S 0.00075 -0.00151 -0.00087 -0.00071 -0.00020 123 2S -0.00153 0.00288 0.00182 0.00156 0.00058 124 2PX 0.00128 -0.00379 -0.00115 -0.00124 0.00009 125 2PY 0.00121 -0.00199 -0.00247 -0.00119 0.00028 126 2PZ 0.00371 -0.00716 -0.00424 -0.00610 -0.00038 127 3S -0.00399 0.00338 0.00242 0.00263 0.00289 128 3PX 0.00061 -0.00176 -0.00046 -0.00052 0.00005 129 3PY -0.00005 -0.00090 -0.00186 -0.00024 -0.00020 130 3PZ 0.00168 -0.00436 -0.00299 -0.00300 -0.00073 131 4XX 0.00007 -0.00014 -0.00008 -0.00013 -0.00011 132 4YY 0.00035 -0.00005 0.00000 -0.00018 -0.00009 133 4ZZ -0.00034 0.00003 -0.00009 0.00023 0.00004 134 4XY 0.00002 0.00014 0.00001 0.00004 -0.00002 135 4XZ -0.00008 0.00019 -0.00002 0.00025 -0.00032 136 4YZ 0.00012 0.00018 0.00008 0.00012 -0.00006 137 17 H 1S 0.00034 -0.00159 -0.00033 -0.00071 -0.00078 138 2S 0.00083 -0.00110 -0.00076 -0.00077 -0.00269 139 18 H 1S -0.00021 -0.00072 -0.00056 -0.00139 0.00080 140 2S -0.00024 -0.00162 -0.00130 -0.00156 0.00161 141 19 O 1S -0.00004 -0.00001 -0.00015 -0.00005 0.00001 142 2S 0.00002 -0.00013 0.00016 0.00009 0.00012 143 2PX -0.00054 -0.00076 0.00013 -0.00057 -0.00042 144 2PY 0.00028 0.00033 0.00009 -0.00037 -0.00014 145 2PZ 0.00036 0.00076 -0.00041 -0.00006 -0.00012 146 3S 0.00028 0.00054 0.00179 0.00028 -0.00065 147 3PX -0.00043 -0.00061 -0.00022 -0.00049 -0.00019 148 3PY 0.00023 0.00007 -0.00013 -0.00034 -0.00002 149 3PZ 0.00026 0.00055 -0.00061 0.00004 0.00006 150 4XX -0.00002 -0.00001 -0.00006 -0.00002 0.00003 151 4YY -0.00002 -0.00005 -0.00008 0.00000 0.00005 152 4ZZ -0.00003 -0.00004 -0.00008 0.00001 0.00009 153 4XY 0.00004 0.00003 0.00002 0.00002 0.00002 154 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 155 4YZ 0.00003 0.00000 0.00006 0.00001 -0.00006 156 20 O 1S -0.00008 -0.00013 -0.00004 -0.00008 0.00026 157 2S 0.00020 0.00050 0.00010 0.00009 -0.00043 158 2PX -0.00213 -0.00293 -0.00183 -0.00038 0.00285 159 2PY 0.00037 0.00045 0.00005 -0.00050 0.00038 160 2PZ 0.00122 0.00256 0.00136 -0.00025 -0.00248 161 3S 0.00034 0.00020 0.00030 0.00009 -0.00175 162 3PX -0.00171 -0.00220 -0.00161 -0.00014 0.00270 163 3PY 0.00032 0.00024 -0.00005 -0.00039 0.00017 164 3PZ 0.00126 0.00235 0.00131 -0.00010 -0.00218 165 4XX -0.00007 -0.00004 -0.00010 0.00000 0.00019 166 4YY 0.00003 0.00003 -0.00003 -0.00002 0.00004 167 4ZZ 0.00000 0.00006 0.00006 0.00002 -0.00009 168 4XY -0.00008 -0.00010 -0.00006 -0.00001 0.00010 169 4XZ 0.00001 0.00004 0.00002 -0.00003 -0.00003 170 4YZ -0.00001 0.00008 0.00002 0.00000 -0.00002 171 21 C 1S -0.00002 -0.00006 0.00009 0.00010 -0.00010 172 2S -0.00018 0.00000 -0.00022 -0.00013 0.00032 173 2PX 0.00037 0.00026 0.00020 0.00030 -0.00046 174 2PY -0.00002 -0.00020 0.00000 0.00033 -0.00039 175 2PZ 0.00007 0.00005 0.00030 0.00018 -0.00025 176 3S -0.00020 -0.00018 -0.00025 -0.00025 0.00045 177 3PX -0.00005 0.00008 0.00009 0.00015 -0.00010 178 3PY 0.00008 0.00003 -0.00002 0.00011 -0.00014 179 3PZ 0.00032 0.00070 0.00040 0.00019 -0.00055 180 4XX 0.00011 0.00015 0.00005 0.00004 -0.00009 181 4YY -0.00004 -0.00002 -0.00002 -0.00004 0.00001 182 4ZZ -0.00006 -0.00011 -0.00002 0.00001 0.00008 183 4XY 0.00005 0.00009 0.00006 -0.00003 -0.00010 184 4XZ 0.00000 -0.00002 0.00001 -0.00001 0.00000 185 4YZ -0.00004 -0.00005 -0.00007 -0.00001 0.00014 186 22 H 1S 0.00045 0.00057 0.00020 0.00017 -0.00046 187 2S 0.00082 0.00101 0.00051 0.00026 -0.00099 188 23 H 1S -0.00022 -0.00044 -0.00008 0.00002 0.00032 189 2S -0.00054 -0.00122 -0.00037 -0.00002 0.00077 16 17 18 19 20 16 2 C 1S 2.05539 17 2S -0.05965 0.32426 18 2PX 0.00414 -0.01118 0.36204 19 2PY 0.00257 0.00173 -0.02590 0.40929 20 2PZ 0.00103 0.00608 0.04101 0.00840 0.38253 21 3S -0.20718 0.29456 0.02444 -0.00119 -0.04148 22 3PX -0.00599 0.00896 0.19058 0.02032 -0.02344 23 3PY -0.01101 -0.00750 0.00671 0.13639 -0.02348 24 3PZ 0.00492 -0.00449 -0.04804 -0.00972 0.17150 25 4XX -0.01152 -0.01223 -0.00694 0.00508 -0.00254 26 4YY -0.01805 0.00132 0.00438 -0.02160 -0.00225 27 4ZZ -0.01387 -0.00723 0.00710 0.01087 0.00465 28 4XY 0.00183 -0.00407 0.00836 0.00239 0.00372 29 4XZ -0.00227 0.00531 -0.00634 0.00469 -0.00027 30 4YZ -0.00065 0.00147 0.00302 -0.00263 0.01125 31 3 C 1S -0.00481 0.00619 0.00413 0.01019 -0.00183 32 2S 0.00619 -0.01972 -0.01197 -0.02855 -0.00005 33 2PX 0.00410 -0.01188 -0.08928 -0.02631 0.03455 34 2PY -0.01019 0.02854 0.02639 0.03708 -0.01336 35 2PZ -0.00183 -0.00004 0.03461 0.01350 -0.06749 36 3S 0.03169 -0.03067 0.01484 -0.03083 0.03334 37 3PX 0.00252 -0.00854 -0.08132 -0.03006 0.02873 38 3PY -0.01276 0.00823 -0.01352 -0.01081 -0.02532 39 3PZ -0.00220 0.00370 0.03864 0.01512 -0.05354 40 4XX -0.00044 -0.00056 0.00090 -0.00064 -0.00093 41 4YY -0.00089 0.00058 0.00192 0.00135 -0.00064 42 4ZZ -0.00051 0.00010 -0.00232 -0.00092 0.00072 43 4XY 0.00036 -0.00059 0.00101 -0.00081 0.00128 44 4XZ 0.00002 0.00045 0.00018 0.00035 0.00000 45 4YZ 0.00007 -0.00001 0.00134 0.00035 0.00161 46 4 C 1S -0.00333 0.00838 -0.00761 0.01160 -0.00497 47 2S 0.00831 -0.01908 0.02484 -0.02633 0.01548 48 2PX 0.00084 -0.00078 -0.00940 -0.00389 0.02238 49 2PY -0.01244 0.03367 -0.03063 0.03318 -0.01618 50 2PZ 0.00568 -0.01604 0.03077 -0.00545 -0.00820 51 3S -0.00554 -0.01879 -0.04555 -0.09049 -0.01688 52 3PX -0.00905 0.00957 -0.04825 -0.00119 0.00250 53 3PY -0.00496 0.01898 0.01792 0.04908 -0.00498 54 3PZ -0.00598 -0.00239 -0.00086 0.00095 -0.03635 55 4XX 0.00019 -0.00033 -0.00279 -0.00094 0.00159 56 4YY -0.00099 0.00213 -0.00153 0.00421 -0.00322 57 4ZZ -0.00020 0.00061 0.00072 0.00059 -0.00128 58 4XY 0.00170 -0.00347 -0.00044 -0.00554 0.00751 59 4XZ -0.00011 0.00017 -0.00170 -0.00007 -0.00063 60 4YZ 0.00115 -0.00232 0.01012 -0.00206 -0.00061 61 5 H 1S 0.01340 -0.02783 0.03373 -0.00463 0.03266 62 2S 0.01944 -0.03268 0.07708 0.00128 0.06898 63 6 H 1S -0.00749 0.01694 -0.03026 0.01416 -0.01521 64 2S -0.01275 0.02440 -0.06253 0.02923 -0.03376 65 7 C 1S -0.00168 0.00244 -0.01273 -0.00661 0.00398 66 2S 0.00083 -0.01495 0.01887 0.00680 -0.00939 67 2PX 0.00705 -0.00802 -0.12560 -0.04885 0.07143 68 2PY -0.00033 0.00426 -0.03047 -0.02304 0.01137 69 2PZ -0.01111 0.01634 0.11411 0.03324 -0.07659 70 3S 0.02052 -0.00434 0.04804 0.04963 0.01517 71 3PX -0.00123 0.00421 -0.07645 -0.03221 0.06543 72 3PY 0.00016 0.00775 -0.02090 0.01221 0.02428 73 3PZ 0.00288 0.00737 0.08790 0.02547 -0.03312 74 4XX -0.00198 0.00364 0.00610 0.00340 -0.00691 75 4YY 0.00016 -0.00123 -0.00217 -0.00332 0.00162 76 4ZZ 0.00013 -0.00083 -0.00210 0.00015 0.00376 77 4XY -0.00078 0.00193 0.00276 -0.00136 -0.00193 78 4XZ 0.00132 -0.00311 -0.00607 -0.00243 0.00172 79 4YZ 0.00088 -0.00223 -0.00212 0.00110 0.00161 80 8 H 1S 0.00727 -0.01742 -0.02452 -0.00111 0.02454 81 2S 0.00914 -0.01576 -0.03749 -0.00828 0.04101 82 9 C 1S -0.00113 0.00404 0.00374 0.00570 -0.00104 83 2S 0.00347 -0.00399 -0.00919 -0.00887 0.00592 84 2PX -0.00583 0.01827 0.00322 0.00683 -0.00280 85 2PY -0.00248 0.00548 0.02460 0.02131 -0.01507 86 2PZ 0.00552 -0.01439 -0.00960 -0.00599 0.00633 87 3S -0.00326 -0.02190 -0.01345 -0.05136 -0.02251 88 3PX -0.00525 0.01325 0.01004 0.00739 -0.01950 89 3PY 0.00267 0.00275 0.00823 0.02107 0.01121 90 3PZ 0.00044 -0.01536 -0.01966 -0.00910 -0.00857 91 4XX -0.00018 0.00024 -0.00131 0.00011 0.00110 92 4YY -0.00002 0.00001 0.00060 -0.00001 -0.00072 93 4ZZ -0.00013 0.00072 -0.00046 0.00069 0.00016 94 4XY -0.00038 0.00027 0.00671 0.00301 -0.00379 95 4XZ -0.00021 0.00070 0.00223 0.00121 -0.00187 96 4YZ 0.00053 -0.00045 -0.00641 -0.00219 0.00407 97 10 H 1S -0.00247 0.00547 0.02139 0.01025 -0.01526 98 2S -0.00501 0.00765 0.02729 0.01595 -0.02904 99 11 H 1S -0.00244 0.00764 0.00921 0.00913 -0.00212 100 2S -0.00297 0.01301 0.03263 0.02555 -0.00279 101 12 H 1S -0.05956 0.11268 0.03657 -0.26326 -0.02341 102 2S -0.01338 0.02604 0.01201 -0.24231 -0.02282 103 13 C 1S -0.00198 0.00435 0.00327 0.00937 0.00510 104 2S 0.00480 -0.00996 -0.00552 -0.01910 -0.01659 105 2PX -0.00163 0.00340 0.00492 0.00365 0.00254 106 2PY -0.01003 0.02610 0.00169 0.03467 0.03193 107 2PZ -0.00325 0.01490 0.00473 0.00813 0.02357 108 3S -0.00402 -0.01079 -0.03963 -0.07528 -0.00558 109 3PX 0.00051 0.00437 0.00677 0.00925 0.00086 110 3PY -0.00567 0.01790 0.00686 0.05110 0.02280 111 3PZ 0.00103 0.00714 0.00972 0.00262 0.01827 112 4XX -0.00041 0.00107 0.00144 0.00084 0.00020 113 4YY -0.00060 0.00089 0.00251 0.00209 0.00062 114 4ZZ 0.00016 -0.00083 -0.00253 -0.00140 0.00068 115 4XY -0.00031 0.00058 -0.00061 0.00065 0.00299 116 4XZ -0.00007 -0.00006 0.00204 0.00060 -0.00218 117 4YZ -0.00156 0.00352 0.00251 0.00465 0.00737 118 14 H 1S -0.00394 0.01087 0.01109 0.01065 0.01215 119 2S -0.00621 0.01381 0.02756 0.01996 0.01417 120 15 H 1S -0.00213 0.00932 -0.00775 0.00466 0.02423 121 2S -0.00304 0.01041 -0.00962 0.01418 0.03377 122 16 C 1S 0.01270 -0.02331 -0.02059 -0.02970 -0.05311 123 2S -0.02437 0.04045 0.04265 0.05661 0.10948 124 2PX 0.01615 -0.03268 0.00567 -0.02542 -0.08339 125 2PY 0.02395 -0.05041 -0.02073 -0.03220 -0.11256 126 2PZ 0.06445 -0.13795 -0.09471 -0.12293 -0.23644 127 3S 0.00631 0.02103 0.08142 0.10635 0.09431 128 3PX 0.00244 -0.01305 0.00478 -0.01308 -0.03822 129 3PY 0.00726 -0.01363 -0.01627 0.00157 -0.04910 130 3PZ 0.01105 -0.04266 -0.03235 -0.05371 -0.12049 131 4XX 0.00189 -0.00439 -0.00724 -0.00163 -0.00423 132 4YY 0.00079 -0.00224 -0.00075 -0.00998 -0.00267 133 4ZZ -0.00457 0.00841 0.00562 0.00741 0.00144 134 4XY -0.00116 0.00205 -0.00152 -0.00093 0.00349 135 4XZ -0.00269 0.00552 -0.00796 0.00347 0.00553 136 4YZ -0.00412 0.00772 0.00366 -0.00358 0.00852 137 17 H 1S 0.00758 -0.01880 -0.02399 -0.00140 -0.02447 138 2S 0.01398 -0.02554 -0.08458 -0.01299 -0.02917 139 18 H 1S 0.00859 -0.02462 -0.00261 -0.00584 -0.02552 140 2S 0.01364 -0.03240 0.00833 -0.01041 -0.05775 141 19 O 1S -0.00022 -0.00117 -0.00063 -0.00076 -0.00030 142 2S -0.00032 0.00238 0.00359 0.00223 -0.00318 143 2PX 0.00166 -0.00952 -0.00381 -0.00693 0.00465 144 2PY 0.00019 -0.00237 -0.00705 -0.00853 0.00363 145 2PZ 0.00011 0.00382 -0.01333 -0.00749 0.00379 146 3S 0.00410 0.00522 -0.00168 0.00494 0.01809 147 3PX 0.00060 -0.00936 -0.00589 -0.00678 -0.00020 148 3PY -0.00061 -0.00225 -0.00263 -0.00785 -0.00129 149 3PZ -0.00071 0.00478 -0.00757 -0.00489 -0.00083 150 4XX 0.00017 -0.00071 -0.00062 -0.00027 -0.00036 151 4YY -0.00034 -0.00003 0.00058 0.00013 -0.00124 152 4ZZ -0.00056 0.00036 0.00177 0.00065 -0.00163 153 4XY 0.00010 0.00027 -0.00016 -0.00011 0.00030 154 4XZ -0.00003 0.00018 0.00038 0.00018 -0.00024 155 4YZ 0.00000 0.00000 -0.00059 -0.00025 0.00059 156 20 O 1S -0.00055 0.00280 0.00612 0.00008 0.00044 157 2S 0.00207 -0.00567 -0.01311 0.00036 0.00092 158 2PX -0.01103 0.01863 0.06908 0.01408 -0.02062 159 2PY -0.00203 0.00108 0.00564 -0.00398 -0.00348 160 2PZ 0.01040 -0.01274 -0.05969 -0.01697 0.03117 161 3S -0.00276 -0.01071 -0.03224 -0.00196 -0.01436 162 3PX -0.00668 0.01585 0.06106 0.01357 -0.01721 163 3PY -0.00173 -0.00046 0.00182 -0.00423 -0.00677 164 3PZ 0.00933 -0.01029 -0.05515 -0.01750 0.03467 165 4XX 0.00007 0.00018 0.00386 0.00150 -0.00156 166 4YY 0.00010 0.00080 0.00008 -0.00087 0.00029 167 4ZZ 0.00052 0.00042 -0.00246 -0.00022 0.00223 168 4XY -0.00037 0.00099 0.00284 0.00046 -0.00027 169 4XZ 0.00015 -0.00072 -0.00115 -0.00006 0.00012 170 4YZ 0.00041 -0.00062 -0.00100 0.00028 0.00083 171 21 C 1S 0.00044 0.00015 -0.00281 -0.00018 0.00039 172 2S -0.00040 0.00052 0.00700 0.00144 -0.00097 173 2PX 0.00120 -0.00192 -0.00923 -0.00113 0.00165 174 2PY 0.00094 -0.00121 -0.00766 0.00095 -0.00122 175 2PZ -0.00068 0.00154 -0.00178 -0.00092 0.00296 176 3S -0.00178 -0.00022 0.01483 0.00207 0.00004 177 3PX 0.00090 0.00028 -0.00021 0.00041 0.00146 178 3PY 0.00040 0.00006 -0.00391 -0.00155 -0.00003 179 3PZ 0.00033 -0.00023 -0.01289 -0.00204 0.00851 180 4XX 0.00056 -0.00047 -0.00293 -0.00038 0.00066 181 4YY 0.00015 -0.00017 0.00012 -0.00015 0.00029 182 4ZZ -0.00036 0.00055 0.00253 0.00063 -0.00081 183 4XY 0.00035 -0.00077 -0.00248 -0.00082 0.00109 184 4XZ -0.00020 0.00023 0.00058 -0.00012 -0.00026 185 4YZ -0.00056 0.00084 0.00279 0.00052 -0.00104 186 22 H 1S 0.00172 -0.00204 -0.01212 -0.00176 0.00298 187 2S 0.00251 -0.00265 -0.02560 -0.00434 0.00674 188 23 H 1S -0.00159 0.00190 0.00965 0.00219 -0.00323 189 2S -0.00267 0.00304 0.02048 0.00447 -0.01337 21 22 23 24 25 21 3S 0.32222 22 3PX 0.02526 0.11522 23 3PY 0.01320 0.01394 0.06047 24 3PZ -0.03992 -0.04609 -0.02069 0.09828 25 4XX -0.01118 -0.00370 0.00153 0.00002 0.00146 26 4YY 0.00388 0.00089 -0.00651 -0.00048 -0.00049 27 4ZZ -0.00653 0.00420 0.00358 0.00023 0.00006 28 4XY -0.00357 0.00370 0.00088 -0.00008 0.00007 29 4XZ 0.00311 -0.00252 0.00111 0.00141 -0.00006 30 4YZ 0.00007 -0.00008 -0.00196 0.00388 -0.00016 31 3 C 1S 0.03170 0.00255 0.01278 -0.00219 -0.00044 32 2S -0.03070 -0.00861 -0.00825 0.00373 -0.00056 33 2PX 0.01490 -0.08126 0.01345 0.03864 0.00090 34 2PY 0.03075 0.03011 -0.01084 -0.01510 0.00064 35 2PZ 0.03337 0.02880 0.02542 -0.05354 -0.00094 36 3S -0.04907 -0.00001 -0.00808 0.01741 0.00049 37 3PX 0.00003 -0.06555 0.00017 0.03451 0.00030 38 3PY 0.00803 -0.00024 -0.01349 -0.01198 0.00007 39 3PZ 0.01739 0.03450 0.01204 -0.03856 -0.00168 40 4XX 0.00049 0.00031 -0.00007 -0.00167 0.00051 41 4YY 0.00047 0.00172 -0.00022 -0.00031 -0.00013 42 4ZZ 0.00022 -0.00194 -0.00011 0.00144 -0.00019 43 4XY -0.00191 0.00135 -0.00109 0.00093 -0.00003 44 4XZ -0.00013 0.00025 -0.00033 -0.00010 -0.00024 45 4YZ -0.00076 0.00091 0.00000 0.00167 -0.00005 46 4 C 1S 0.00440 -0.00372 0.00193 -0.00474 0.00063 47 2S -0.01914 0.01255 -0.00997 0.01010 -0.00135 48 2PX -0.04506 -0.00145 -0.00959 0.04068 -0.00748 49 2PY 0.02594 -0.01775 -0.00692 -0.02576 0.00233 50 2PZ -0.03700 0.03543 -0.00496 -0.01556 0.00589 51 3S -0.00758 -0.03273 -0.02593 0.00839 -0.00122 52 3PX -0.00839 -0.02694 -0.00433 0.02532 -0.00516 53 3PY 0.01417 0.01667 0.00659 -0.01537 0.00041 54 3PZ 0.00350 0.00989 0.00407 -0.02807 0.00467 55 4XX -0.00022 -0.00286 0.00011 0.00128 0.00010 56 4YY 0.00144 0.00085 0.00097 -0.00088 0.00005 57 4ZZ 0.00106 0.00048 0.00006 -0.00188 -0.00004 58 4XY -0.00611 -0.00122 -0.00302 0.00405 0.00036 59 4XZ 0.00054 -0.00128 0.00019 -0.00057 -0.00002 60 4YZ -0.00394 0.00657 -0.00120 -0.00138 -0.00032 61 5 H 1S -0.06020 0.02005 -0.01151 0.00829 0.00344 62 2S -0.06071 0.03812 -0.01123 0.01497 0.00211 63 6 H 1S 0.04207 -0.02591 0.00641 -0.01486 0.00043 64 2S 0.05066 -0.04152 0.01571 -0.01948 0.00111 65 7 C 1S 0.00545 0.00210 -0.00315 0.00583 -0.00165 66 2S 0.00340 -0.00222 0.01059 -0.01085 0.00320 67 2PX -0.01395 -0.07733 -0.02360 0.06266 -0.00444 68 2PY -0.00103 -0.01462 -0.00355 0.02342 -0.00366 69 2PZ 0.05447 0.07328 0.03332 -0.06246 0.00392 70 3S 0.01153 0.01185 0.02096 -0.01133 0.00510 71 3PX -0.01237 -0.04920 -0.01955 0.05076 -0.00339 72 3PY -0.00107 -0.01245 -0.00157 0.02026 -0.00222 73 3PZ 0.02293 0.05318 0.01767 -0.03832 0.00300 74 4XX 0.00939 0.00464 0.00409 -0.00568 -0.00047 75 4YY -0.00337 -0.00137 -0.00164 0.00184 0.00005 76 4ZZ -0.00481 -0.00128 -0.00264 0.00272 0.00021 77 4XY 0.00024 0.00192 -0.00214 -0.00163 -0.00036 78 4XZ -0.00297 -0.00419 -0.00126 0.00207 0.00030 79 4YZ -0.00131 -0.00314 0.00079 0.00013 0.00039 80 8 H 1S -0.02904 -0.02617 -0.01044 0.01182 0.00239 81 2S -0.03866 -0.03202 -0.01811 0.02563 0.00120 82 9 C 1S -0.00088 0.00314 -0.00141 -0.00235 -0.00058 83 2S -0.00772 -0.00638 -0.00191 0.00662 0.00122 84 2PX -0.01256 0.01920 -0.02058 -0.00324 -0.00602 85 2PY 0.01107 0.01975 0.00198 -0.02319 0.00216 86 2PZ -0.00501 -0.02544 0.01208 0.00098 0.00531 87 3S -0.00631 -0.00906 -0.00012 -0.00616 0.00382 88 3PX 0.00492 0.01782 -0.00697 -0.01242 -0.00394 89 3PY 0.00987 0.00111 0.00686 -0.00236 0.00248 90 3PZ 0.00356 -0.02405 0.01098 -0.00467 0.00477 91 4XX -0.00040 -0.00126 0.00026 0.00066 -0.00005 92 4YY 0.00164 0.00015 0.00056 -0.00039 0.00006 93 4ZZ -0.00060 0.00025 -0.00095 -0.00006 -0.00008 94 4XY 0.00095 0.00421 0.00153 -0.00361 0.00019 95 4XZ -0.00092 0.00229 -0.00099 -0.00180 -0.00005 96 4YZ -0.00268 -0.00450 -0.00187 0.00368 -0.00025 97 10 H 1S 0.00988 0.02182 -0.00008 -0.01454 0.00008 98 2S 0.01300 0.02658 0.00091 -0.02286 -0.00087 99 11 H 1S 0.00443 0.01169 -0.00984 -0.00211 -0.00013 100 2S 0.01396 0.02720 -0.00273 -0.00654 -0.00079 101 12 H 1S 0.11494 0.00539 -0.08608 -0.00861 -0.00833 102 2S 0.03232 -0.01122 -0.07469 -0.00049 -0.00503 103 13 C 1S 0.00337 0.00366 0.00383 0.00211 0.00042 104 2S -0.00842 -0.00562 -0.00856 -0.00726 -0.00119 105 2PX 0.01173 -0.00378 0.00041 -0.00250 0.00051 106 2PY 0.02825 0.00877 0.01333 0.02463 0.00124 107 2PZ -0.01056 0.01568 -0.02780 0.02557 0.00268 108 3S -0.00892 -0.03475 -0.02662 0.00689 -0.00152 109 3PX 0.00660 0.00150 0.00235 -0.00251 0.00028 110 3PY 0.01694 0.00938 0.01654 0.01243 0.00057 111 3PZ -0.00620 0.01052 -0.01218 0.01600 0.00116 112 4XX 0.00055 0.00168 -0.00079 0.00031 0.00014 113 4YY 0.00073 0.00137 0.00057 -0.00116 -0.00022 114 4ZZ -0.00051 -0.00199 0.00059 0.00129 0.00010 115 4XY 0.00082 -0.00080 0.00008 0.00093 -0.00018 116 4XZ 0.00024 0.00168 0.00058 -0.00220 -0.00011 117 4YZ 0.00200 0.00126 0.00038 0.00350 -0.00005 118 14 H 1S 0.01026 0.00773 -0.00434 0.00489 0.00000 119 2S 0.01266 0.02177 -0.00181 -0.00007 -0.00081 120 15 H 1S -0.00546 0.00103 -0.01118 0.02459 0.00129 121 2S -0.00175 -0.00366 -0.00405 0.02814 0.00242 122 16 C 1S -0.00212 -0.00405 -0.00786 -0.00610 0.00174 123 2S 0.01759 0.01144 0.01850 0.02447 -0.00417 124 2PX -0.03081 0.00293 -0.00053 -0.01896 0.00692 125 2PY -0.03589 -0.00793 -0.01318 -0.05277 0.00067 126 2PZ -0.10753 -0.03877 -0.01910 -0.09341 0.00572 127 3S 0.00013 0.04025 0.03012 0.00611 -0.00362 128 3PX -0.00753 0.00120 0.00237 -0.01006 0.00294 129 3PY -0.01282 -0.00359 -0.00557 -0.02102 0.00104 130 3PZ -0.01534 -0.01149 0.00077 -0.05338 0.00125 131 4XX -0.00480 -0.00386 -0.00011 -0.00011 0.00053 132 4YY -0.00181 -0.00121 -0.00364 -0.00043 -0.00014 133 4ZZ 0.00899 0.00418 0.00269 -0.00123 -0.00035 134 4XY 0.00210 -0.00123 -0.00071 0.00110 -0.00024 135 4XZ 0.00332 -0.00466 0.00012 0.00484 0.00015 136 4YZ 0.00581 0.00150 -0.00304 0.00416 -0.00029 137 17 H 1S -0.02906 -0.01527 0.00622 0.00039 0.00422 138 2S -0.04718 -0.04546 -0.00649 0.01674 0.00580 139 18 H 1S -0.01649 0.00198 0.00843 -0.02831 -0.00202 140 2S -0.01573 0.01121 0.00852 -0.04129 -0.00031 141 19 O 1S 0.00648 -0.00010 0.00383 -0.00054 0.00016 142 2S -0.01567 0.00149 -0.00858 -0.00261 -0.00015 143 2PX 0.01455 -0.00895 0.01860 0.00558 0.00284 144 2PY 0.02230 -0.01269 0.00426 0.00727 -0.00030 145 2PZ -0.00639 -0.00432 -0.01302 0.01185 -0.00284 146 3S -0.02717 -0.00159 -0.01466 0.01562 -0.00204 147 3PX 0.01025 -0.00964 0.01423 0.00140 0.00299 148 3PY 0.01750 -0.00805 0.00376 0.00177 -0.00018 149 3PZ -0.00423 0.00032 -0.01102 0.00551 -0.00243 150 4XX -0.00038 -0.00074 0.00023 -0.00011 0.00029 151 4YY -0.00026 0.00064 0.00003 -0.00131 0.00008 152 4ZZ 0.00160 0.00159 0.00074 -0.00141 -0.00007 153 4XY -0.00093 0.00002 -0.00074 0.00017 -0.00011 154 4XZ -0.00037 0.00054 -0.00019 -0.00018 -0.00003 155 4YZ -0.00034 -0.00031 0.00000 0.00037 -0.00002 156 20 O 1S -0.00090 -0.00232 -0.00429 -0.00490 -0.00004 157 2S 0.01006 0.00347 0.01243 0.00929 0.00040 158 2PX 0.07149 0.03909 0.03742 -0.03982 -0.00524 159 2PY 0.04826 -0.01894 0.00263 -0.02105 -0.00034 160 2PZ -0.11576 -0.02504 -0.06403 0.05180 0.00323 161 3S -0.00545 0.00400 0.01121 0.01491 -0.00117 162 3PX 0.05871 0.03402 0.03123 -0.03321 -0.00289 163 3PY 0.03065 -0.01264 0.00138 -0.01504 -0.00019 164 3PZ -0.08575 -0.02666 -0.04824 0.04587 0.00237 165 4XX -0.00035 0.00228 0.00021 -0.00146 0.00034 166 4YY 0.00332 -0.00139 -0.00021 -0.00122 -0.00003 167 4ZZ 0.00055 -0.00197 0.00013 0.00122 -0.00006 168 4XY 0.00225 0.00192 0.00107 -0.00122 -0.00021 169 4XZ 0.00047 -0.00089 0.00050 0.00012 0.00002 170 4YZ -0.00429 -0.00018 -0.00195 0.00137 0.00025 171 21 C 1S -0.00578 -0.00104 -0.00212 0.00103 0.00013 172 2S 0.00761 0.00145 0.00111 -0.00494 0.00008 173 2PX -0.01627 0.00057 -0.00343 0.01169 0.00038 174 2PY -0.01417 0.00121 0.00182 0.00541 0.00082 175 2PZ 0.00986 -0.00153 0.00725 0.00444 -0.00089 176 3S 0.00727 0.00454 0.00148 -0.00639 0.00027 177 3PX 0.00045 0.00193 0.00292 0.00306 -0.00012 178 3PY 0.00283 -0.00135 0.00214 0.00169 0.00014 179 3PZ -0.01017 -0.00564 -0.00603 0.01065 -0.00062 180 4XX -0.00434 -0.00128 -0.00264 0.00168 0.00014 181 4YY -0.00074 0.00035 -0.00014 0.00045 -0.00004 182 4ZZ 0.00508 0.00083 0.00295 -0.00203 -0.00010 183 4XY -0.00034 -0.00200 -0.00066 0.00125 0.00017 184 4XZ 0.00165 -0.00001 0.00047 -0.00098 -0.00008 185 4YZ 0.00499 0.00128 0.00164 -0.00195 -0.00029 186 22 H 1S -0.01983 -0.00331 -0.01056 0.00972 0.00043 187 2S -0.03329 -0.00919 -0.01917 0.01739 0.00014 188 23 H 1S 0.02166 0.00248 0.01269 -0.00646 -0.00041 189 2S 0.03666 0.00767 0.02329 -0.01663 -0.00013 26 27 28 29 30 26 4YY 0.00182 27 4ZZ -0.00074 0.00145 28 4XY -0.00025 0.00042 0.00050 29 4XZ -0.00037 0.00005 -0.00012 0.00080 30 4YZ 0.00014 0.00001 0.00024 -0.00007 0.00069 31 3 C 1S -0.00089 -0.00051 -0.00036 0.00002 -0.00007 32 2S 0.00058 0.00010 0.00059 0.00045 0.00001 33 2PX 0.00193 -0.00231 -0.00101 0.00018 -0.00133 34 2PY -0.00135 0.00092 -0.00081 -0.00035 0.00035 35 2PZ -0.00063 0.00072 -0.00128 -0.00001 -0.00161 36 3S 0.00047 0.00023 0.00191 -0.00013 0.00076 37 3PX 0.00172 -0.00193 -0.00135 0.00025 -0.00090 38 3PY 0.00022 0.00011 -0.00109 0.00033 0.00001 39 3PZ -0.00030 0.00143 -0.00092 -0.00011 -0.00167 40 4XX -0.00013 -0.00019 0.00003 -0.00024 0.00005 41 4YY 0.00035 -0.00009 -0.00015 -0.00006 0.00005 42 4ZZ -0.00009 0.00022 0.00005 0.00015 -0.00013 43 4XY 0.00015 -0.00005 -0.00017 -0.00003 -0.00004 44 4XZ -0.00006 0.00015 0.00003 0.00008 0.00000 45 4YZ -0.00004 0.00013 -0.00004 0.00000 -0.00026 46 4 C 1S -0.00181 0.00070 0.00113 0.00051 0.00076 47 2S 0.00430 -0.00116 -0.00212 -0.00101 -0.00143 48 2PX 0.00157 0.00443 0.00069 0.00347 -0.00200 49 2PY -0.00958 0.00253 0.00619 0.00105 0.00442 50 2PZ 0.00049 -0.00435 -0.00133 -0.00276 0.00101 51 3S 0.00660 -0.00368 -0.00410 -0.00096 -0.00241 52 3PX 0.00046 0.00272 -0.00058 0.00322 -0.00179 53 3PY -0.00486 0.00245 0.00242 0.00018 0.00131 54 3PZ -0.00048 -0.00323 -0.00134 -0.00196 0.00003 55 4XX -0.00016 0.00000 0.00022 -0.00001 0.00009 56 4YY -0.00005 0.00001 -0.00029 0.00021 -0.00022 57 4ZZ -0.00025 0.00015 0.00018 0.00002 0.00017 58 4XY 0.00013 -0.00015 0.00008 -0.00009 0.00031 59 4XZ -0.00009 -0.00001 0.00005 0.00004 0.00004 60 4YZ 0.00010 0.00047 0.00023 0.00000 0.00002 61 5 H 1S -0.00523 0.00583 0.00372 0.00366 0.00225 62 2S -0.00501 0.00637 0.00550 0.00137 0.00401 63 6 H 1S -0.00257 0.00005 0.00096 0.00024 0.00056 64 2S -0.00382 -0.00042 0.00056 0.00106 0.00006 65 7 C 1S 0.00035 -0.00053 -0.00040 0.00138 0.00024 66 2S -0.00179 -0.00005 0.00126 -0.00352 -0.00079 67 2PX 0.00248 -0.00107 -0.00355 0.00701 0.00195 68 2PY 0.00289 -0.00120 0.00072 0.00350 -0.00062 69 2PZ -0.00055 -0.00172 0.00299 -0.00287 -0.00183 70 3S -0.00436 0.00028 0.00227 -0.00459 0.00002 71 3PX 0.00190 -0.00066 -0.00196 0.00470 0.00193 72 3PY -0.00015 0.00086 0.00017 0.00262 0.00023 73 3PZ -0.00113 -0.00039 0.00239 -0.00303 -0.00037 74 4XX 0.00000 0.00012 -0.00002 0.00027 -0.00016 75 4YY 0.00018 -0.00011 -0.00001 -0.00007 0.00004 76 4ZZ -0.00007 0.00006 -0.00004 -0.00002 0.00016 77 4XY 0.00013 0.00017 -0.00003 0.00001 -0.00001 78 4XZ -0.00002 -0.00012 -0.00013 0.00000 0.00002 79 4YZ -0.00019 -0.00003 0.00004 -0.00028 0.00000 80 8 H 1S -0.00186 0.00093 -0.00060 -0.00260 0.00068 81 2S -0.00106 0.00101 -0.00062 -0.00082 0.00128 82 9 C 1S -0.00021 0.00075 -0.00041 0.00035 0.00023 83 2S 0.00063 -0.00127 0.00057 -0.00042 -0.00019 84 2PX 0.00051 0.00316 -0.00186 0.00339 0.00076 85 2PY -0.00154 0.00055 -0.00100 -0.00121 0.00069 86 2PZ -0.00030 -0.00258 0.00132 -0.00269 -0.00063 87 3S 0.00229 -0.00391 0.00033 -0.00204 -0.00079 88 3PX 0.00040 0.00182 -0.00102 0.00161 0.00009 89 3PY -0.00159 -0.00041 0.00008 -0.00080 0.00049 90 3PZ -0.00030 -0.00267 0.00056 -0.00211 -0.00061 91 4XX -0.00002 0.00004 -0.00002 0.00001 -0.00003 92 4YY -0.00001 -0.00007 0.00004 -0.00006 -0.00002 93 4ZZ -0.00003 0.00011 -0.00010 0.00009 0.00009 94 4XY -0.00014 0.00008 0.00015 -0.00029 -0.00008 95 4XZ -0.00004 0.00014 -0.00006 -0.00002 0.00000 96 4YZ 0.00008 0.00008 -0.00014 0.00020 0.00006 97 10 H 1S -0.00041 0.00042 -0.00030 -0.00018 0.00028 98 2S -0.00052 0.00119 -0.00027 0.00003 0.00006 99 11 H 1S 0.00080 -0.00010 -0.00063 -0.00025 0.00042 100 2S 0.00150 -0.00034 -0.00073 -0.00070 0.00058 101 12 H 1S 0.01643 -0.00987 -0.00311 -0.00188 0.00189 102 2S 0.01564 -0.00878 -0.00283 -0.00274 0.00127 103 13 C 1S -0.00147 0.00048 -0.00026 0.00002 -0.00115 104 2S 0.00323 -0.00115 0.00059 -0.00015 0.00206 105 2PX -0.00056 0.00009 0.00009 -0.00098 -0.00044 106 2PY -0.00822 0.00396 -0.00137 0.00095 -0.00748 107 2PZ -0.00097 -0.00003 -0.00052 -0.00083 -0.00103 108 3S 0.00536 -0.00302 0.00020 -0.00004 0.00258 109 3PX -0.00065 0.00022 0.00026 -0.00073 -0.00023 110 3PY -0.00561 0.00316 -0.00005 0.00108 -0.00321 111 3PZ 0.00008 -0.00049 -0.00014 -0.00081 -0.00057 112 4XX -0.00023 0.00007 -0.00005 -0.00007 -0.00022 113 4YY 0.00008 0.00022 0.00008 0.00008 0.00034 114 4ZZ -0.00010 -0.00005 -0.00001 0.00002 -0.00021 115 4XY -0.00002 0.00016 -0.00002 -0.00031 0.00008 116 4XZ -0.00004 0.00006 -0.00001 0.00000 0.00002 117 4YZ -0.00018 0.00001 0.00014 0.00009 0.00020 118 14 H 1S -0.00150 0.00116 -0.00008 -0.00098 -0.00103 119 2S -0.00214 0.00228 -0.00024 -0.00119 -0.00089 120 15 H 1S -0.00101 -0.00010 -0.00010 0.00074 -0.00098 121 2S -0.00204 -0.00035 0.00015 0.00102 -0.00108 122 16 C 1S 0.00160 -0.00515 -0.00142 -0.00203 -0.00342 123 2S -0.00341 0.00883 0.00264 0.00375 0.00670 124 2PX 0.00077 -0.00553 0.00082 0.00934 -0.00319 125 2PY 0.00956 -0.00782 0.00040 -0.00272 0.00452 126 2PZ 0.00338 0.00082 -0.00418 -0.00373 -0.00866 127 3S -0.00669 0.01157 0.00427 0.00375 0.00650 128 3PX 0.00049 -0.00250 0.00051 0.00452 -0.00142 129 3PY 0.00357 -0.00395 -0.00016 -0.00108 0.00194 130 3PZ 0.00226 -0.00001 -0.00233 -0.00132 -0.00441 131 4XX -0.00030 0.00006 -0.00018 0.00030 -0.00042 132 4YY 0.00086 -0.00056 -0.00003 -0.00018 0.00021 133 4ZZ -0.00041 0.00028 0.00004 -0.00017 -0.00012 134 4XY 0.00003 0.00010 -0.00007 -0.00036 0.00012 135 4XZ -0.00015 -0.00050 -0.00015 0.00068 0.00012 136 4YZ 0.00032 -0.00034 0.00002 0.00003 0.00031 137 17 H 1S -0.00292 0.00122 -0.00001 0.00736 -0.00222 138 2S -0.00212 -0.00213 -0.00172 0.00626 -0.00322 139 18 H 1S -0.00251 0.00812 -0.00084 -0.00433 -0.00162 140 2S -0.00180 0.00540 -0.00071 -0.00556 -0.00300 141 19 O 1S -0.00010 -0.00031 0.00006 -0.00004 -0.00004 142 2S 0.00016 0.00063 -0.00016 -0.00011 0.00001 143 2PX -0.00026 -0.00265 0.00115 -0.00161 -0.00049 144 2PY 0.00054 -0.00067 0.00046 0.00051 -0.00006 145 2PZ 0.00098 0.00149 -0.00068 0.00201 0.00048 146 3S 0.00017 0.00190 0.00008 0.00077 0.00019 147 3PX -0.00024 -0.00241 0.00085 -0.00155 -0.00045 148 3PY 0.00053 -0.00060 0.00034 0.00030 -0.00008 149 3PZ 0.00075 0.00123 -0.00066 0.00166 0.00040 150 4XX -0.00002 -0.00014 0.00002 -0.00010 0.00000 151 4YY -0.00001 -0.00003 -0.00003 -0.00005 -0.00001 152 4ZZ -0.00002 0.00003 -0.00001 0.00002 0.00000 153 4XY 0.00004 0.00007 -0.00002 0.00008 0.00002 154 4XZ 0.00001 0.00002 -0.00001 0.00002 0.00001 155 4YZ 0.00001 -0.00003 0.00000 0.00002 -0.00002 156 20 O 1S 0.00023 0.00028 0.00006 -0.00016 0.00004 157 2S -0.00057 -0.00073 -0.00024 0.00033 -0.00002 158 2PX 0.00062 0.00150 0.00124 0.00003 -0.00015 159 2PY 0.00012 -0.00008 -0.00006 0.00037 -0.00016 160 2PZ 0.00033 0.00017 -0.00018 -0.00185 0.00029 161 3S 0.00001 0.00002 -0.00066 0.00127 -0.00089 162 3PX 0.00012 0.00064 0.00115 -0.00045 -0.00004 163 3PY 0.00012 -0.00003 -0.00016 0.00014 -0.00027 164 3PZ 0.00030 -0.00019 -0.00042 -0.00088 0.00060 165 4XX -0.00012 -0.00005 0.00011 -0.00028 -0.00001 166 4YY 0.00005 -0.00008 -0.00002 -0.00002 0.00002 167 4ZZ -0.00003 -0.00002 -0.00007 0.00009 0.00007 168 4XY 0.00001 0.00009 0.00002 -0.00003 0.00003 169 4XZ -0.00004 0.00000 -0.00003 -0.00008 -0.00001 170 4YZ -0.00005 0.00001 0.00002 -0.00018 0.00002 171 21 C 1S 0.00012 0.00005 -0.00008 0.00021 -0.00008 172 2S -0.00017 0.00015 0.00004 -0.00079 0.00012 173 2PX -0.00010 -0.00035 0.00011 0.00051 -0.00001 174 2PY -0.00010 -0.00048 -0.00031 0.00036 0.00000 175 2PZ 0.00043 0.00007 -0.00016 0.00021 0.00018 176 3S -0.00001 0.00017 0.00013 -0.00131 0.00020 177 3PX -0.00018 -0.00007 0.00017 -0.00004 -0.00010 178 3PY 0.00011 -0.00037 -0.00012 0.00019 0.00001 179 3PZ 0.00031 0.00029 -0.00032 0.00022 0.00035 180 4XX -0.00002 0.00001 -0.00006 0.00009 0.00003 181 4YY 0.00002 0.00002 0.00004 -0.00004 0.00000 182 4ZZ -0.00001 -0.00005 0.00002 0.00000 -0.00001 183 4XY -0.00001 -0.00011 0.00001 -0.00003 -0.00001 184 4XZ 0.00003 0.00000 -0.00001 0.00001 -0.00001 185 4YZ 0.00003 0.00010 0.00002 0.00009 0.00001 186 22 H 1S -0.00014 0.00002 -0.00017 0.00033 0.00009 187 2S 0.00011 0.00022 -0.00051 0.00109 0.00022 188 23 H 1S 0.00004 -0.00012 0.00005 -0.00015 -0.00005 189 2S -0.00013 -0.00055 0.00040 0.00008 -0.00040 31 32 33 34 35 31 3 C 1S 2.05539 32 2S -0.05964 0.32425 33 2PX 0.00414 -0.01120 0.36208 34 2PY -0.00258 -0.00172 0.02588 0.40927 35 2PZ 0.00103 0.00609 0.04106 -0.00839 0.38248 36 3S -0.20724 0.29462 0.02453 0.00122 -0.04151 37 3PX -0.00600 0.00898 0.19049 -0.02031 -0.02338 38 3PY 0.01101 0.00749 -0.00667 0.13639 0.02341 39 3PZ 0.00495 -0.00450 -0.04797 0.00967 0.17153 40 4XX -0.01152 -0.01222 -0.00695 -0.00507 -0.00257 41 4YY -0.01804 0.00132 0.00442 0.02161 -0.00217 42 4ZZ -0.01386 -0.00723 0.00709 -0.01089 0.00461 43 4XY -0.00183 0.00408 -0.00834 0.00243 -0.00371 44 4XZ -0.00227 0.00531 -0.00637 -0.00467 -0.00029 45 4YZ 0.00064 -0.00146 -0.00302 -0.00253 -0.01127 46 4 C 1S 0.01789 -0.03359 0.05545 0.03734 0.04328 47 2S -0.03600 0.06179 -0.11791 -0.07121 -0.08955 48 2PX -0.05885 0.11743 -0.02485 -0.12961 -0.19792 49 2PY -0.03604 0.07608 -0.13299 -0.04742 -0.08064 50 2PZ -0.04281 0.08496 -0.23269 -0.06084 -0.01814 51 3S 0.01598 0.01392 -0.05887 -0.10037 -0.03826 52 3PX -0.00364 0.02781 0.04679 -0.05566 -0.06969 53 3PY -0.00584 0.00940 -0.08908 0.00804 -0.03350 54 3PZ 0.00602 0.00697 -0.09722 -0.00442 0.03891 55 4XX -0.00148 0.00241 0.00835 -0.00444 -0.00522 56 4YY 0.00127 -0.00340 0.00198 0.01300 0.00264 57 4ZZ -0.00028 0.00038 -0.00253 -0.00171 0.01004 58 4XY -0.00376 0.00669 -0.00288 0.00166 -0.00838 59 4XZ -0.00330 0.00646 -0.00353 -0.00715 0.00087 60 4YZ -0.00338 0.00642 -0.00895 0.00157 -0.00099 61 5 H 1S -0.00749 0.01694 -0.03029 -0.01410 -0.01523 62 2S -0.01275 0.02439 -0.06258 -0.02910 -0.03379 63 6 H 1S 0.01340 -0.02783 0.03374 0.00454 0.03267 64 2S 0.01944 -0.03267 0.07706 -0.00147 0.06899 65 7 C 1S -0.00114 0.00404 0.00375 -0.00571 -0.00105 66 2S 0.00347 -0.00402 -0.00922 0.00890 0.00596 67 2PX -0.00584 0.01831 0.00318 -0.00680 -0.00279 68 2PY 0.00248 -0.00551 -0.02461 0.02135 0.01512 69 2PZ 0.00553 -0.01444 -0.00963 0.00602 0.00635 70 3S -0.00324 -0.02191 -0.01340 0.05147 -0.02244 71 3PX -0.00527 0.01329 0.01007 -0.00736 -0.01954 72 3PY -0.00266 -0.00273 -0.00813 0.02110 -0.01118 73 3PZ 0.00046 -0.01541 -0.01966 0.00917 -0.00858 74 4XX -0.00018 0.00024 -0.00130 -0.00011 0.00109 75 4YY -0.00002 0.00001 0.00059 0.00002 -0.00070 76 4ZZ -0.00013 0.00072 -0.00044 -0.00069 0.00015 77 4XY 0.00038 -0.00028 -0.00671 0.00301 0.00380 78 4XZ -0.00021 0.00070 0.00222 -0.00120 -0.00187 79 4YZ -0.00053 0.00045 0.00640 -0.00218 -0.00407 80 8 H 1S -0.00247 0.00549 0.02134 -0.01023 -0.01524 81 2S -0.00501 0.00768 0.02724 -0.01591 -0.02903 82 9 C 1S -0.00167 0.00243 -0.01278 0.00663 0.00402 83 2S 0.00082 -0.01495 0.01898 -0.00684 -0.00948 84 2PX 0.00709 -0.00811 -0.12565 0.04886 0.07159 85 2PY 0.00033 -0.00423 0.03041 -0.02307 -0.01137 86 2PZ -0.01114 0.01639 0.11417 -0.03324 -0.07668 87 3S 0.02052 -0.00437 0.04805 -0.04972 0.01508 88 3PX -0.00123 0.00419 -0.07640 0.03217 0.06550 89 3PY -0.00017 -0.00775 0.02087 0.01229 -0.02430 90 3PZ 0.00288 0.00736 0.08781 -0.02544 -0.03312 91 4XX -0.00199 0.00365 0.00609 -0.00340 -0.00693 92 4YY 0.00017 -0.00124 -0.00218 0.00333 0.00163 93 4ZZ 0.00013 -0.00082 -0.00209 -0.00016 0.00376 94 4XY 0.00079 -0.00193 -0.00276 -0.00137 0.00194 95 4XZ 0.00132 -0.00312 -0.00608 0.00243 0.00172 96 4YZ -0.00088 0.00224 0.00213 0.00111 -0.00162 97 10 H 1S 0.00729 -0.01743 -0.02453 0.00106 0.02457 98 2S 0.00916 -0.01578 -0.03756 0.00819 0.04113 99 11 H 1S -0.05955 0.11267 0.03676 0.26328 -0.02291 100 2S -0.01337 0.02603 0.01216 0.24235 -0.02234 101 12 H 1S -0.00244 0.00764 0.00918 -0.00913 -0.00212 102 2S -0.00296 0.01301 0.03252 -0.02555 -0.00277 103 13 C 1S 0.01270 -0.02331 -0.02054 0.02980 -0.05307 104 2S -0.02437 0.04045 0.04255 -0.05683 0.10939 105 2PX 0.01609 -0.03255 0.00575 0.02547 -0.08309 106 2PY -0.02406 0.05065 0.02082 -0.03264 0.11298 107 2PZ 0.06441 -0.13787 -0.09446 0.12337 -0.23614 108 3S 0.00632 0.02103 0.08124 -0.10655 0.09418 109 3PX 0.00243 -0.01301 0.00482 0.01311 -0.03807 110 3PY -0.00728 0.01372 0.01631 0.00137 0.04934 111 3PZ 0.01103 -0.04264 -0.03222 0.05395 -0.12036 112 4XX 0.00189 -0.00440 -0.00723 0.00164 -0.00424 113 4YY 0.00078 -0.00221 -0.00073 0.01000 -0.00263 114 4ZZ -0.00456 0.00840 0.00559 -0.00743 0.00141 115 4XY 0.00116 -0.00206 0.00154 -0.00091 -0.00349 116 4XZ -0.00269 0.00550 -0.00797 -0.00347 0.00550 117 4YZ 0.00413 -0.00775 -0.00366 -0.00352 -0.00855 118 14 H 1S 0.00758 -0.01880 -0.02399 0.00146 -0.02447 119 2S 0.01398 -0.02555 -0.08453 0.01309 -0.02921 120 15 H 1S 0.00859 -0.02462 -0.00258 0.00589 -0.02551 121 2S 0.01365 -0.03241 0.00836 0.01051 -0.05771 122 16 C 1S -0.00198 0.00435 0.00326 -0.00938 0.00509 123 2S 0.00480 -0.00996 -0.00550 0.01913 -0.01657 124 2PX -0.00162 0.00338 0.00493 -0.00363 0.00249 125 2PY 0.01003 -0.02612 -0.00166 0.03475 -0.03193 126 2PZ -0.00324 0.01486 0.00471 -0.00812 0.02352 127 3S -0.00402 -0.01079 -0.03948 0.07530 -0.00549 128 3PX 0.00052 0.00436 0.00674 -0.00923 0.00084 129 3PY 0.00566 -0.01790 -0.00682 0.05115 -0.02277 130 3PZ 0.00104 0.00711 0.00967 -0.00257 0.01824 131 4XX -0.00041 0.00107 0.00144 -0.00084 0.00019 132 4YY -0.00061 0.00090 0.00251 -0.00210 0.00064 133 4ZZ 0.00017 -0.00084 -0.00254 0.00141 0.00066 134 4XY 0.00031 -0.00058 0.00061 0.00065 -0.00298 135 4XZ -0.00007 -0.00007 0.00204 -0.00059 -0.00219 136 4YZ 0.00156 -0.00352 -0.00250 0.00466 -0.00736 137 17 H 1S -0.00394 0.01086 0.01109 -0.01067 0.01208 138 2S -0.00621 0.01381 0.02755 -0.01998 0.01406 139 18 H 1S -0.00214 0.00932 -0.00776 -0.00471 0.02427 140 2S -0.00304 0.01041 -0.00967 -0.01425 0.03383 141 19 O 1S -0.00055 0.00281 0.00613 -0.00008 0.00045 142 2S 0.00207 -0.00569 -0.01313 -0.00037 0.00092 143 2PX -0.01105 0.01864 0.06905 -0.01406 -0.02059 144 2PY 0.00202 -0.00108 -0.00559 -0.00400 0.00344 145 2PZ 0.01043 -0.01273 -0.05963 0.01694 0.03117 146 3S -0.00274 -0.01074 -0.03227 0.00199 -0.01440 147 3PX -0.00670 0.01586 0.06103 -0.01355 -0.01718 148 3PY 0.00172 0.00046 -0.00178 -0.00427 0.00673 149 3PZ 0.00935 -0.01029 -0.05510 0.01746 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 -0.00098 -0.00284 0.00046 0.00027 154 4XZ 0.00015 -0.00072 -0.00115 0.00007 0.00012 155 4YZ -0.00041 0.00062 0.00100 0.00028 -0.00083 156 20 O 1S -0.00022 -0.00117 -0.00063 0.00076 -0.00029 157 2S -0.00032 0.00238 0.00360 -0.00223 -0.00319 158 2PX 0.00166 -0.00954 -0.00375 0.00691 0.00465 159 2PY -0.00019 0.00238 0.00707 -0.00856 -0.00366 160 2PZ 0.00011 0.00384 -0.01336 0.00750 0.00383 161 3S 0.00408 0.00521 -0.00170 -0.00496 0.01808 162 3PX 0.00060 -0.00938 -0.00584 0.00677 -0.00020 163 3PY 0.00061 0.00226 0.00263 -0.00787 0.00127 164 3PZ -0.00071 0.00480 -0.00759 0.00490 -0.00080 165 4XX 0.00018 -0.00071 -0.00062 0.00027 -0.00036 166 4YY -0.00034 -0.00003 0.00058 -0.00013 -0.00124 167 4ZZ -0.00056 0.00036 0.00178 -0.00065 -0.00164 168 4XY -0.00010 -0.00027 0.00016 -0.00011 -0.00030 169 4XZ -0.00003 0.00018 0.00038 -0.00018 -0.00024 170 4YZ 0.00000 0.00000 0.00058 -0.00025 -0.00059 171 21 C 1S 0.00044 0.00015 -0.00280 0.00018 0.00039 172 2S -0.00040 0.00053 0.00700 -0.00144 -0.00097 173 2PX 0.00120 -0.00192 -0.00923 0.00113 0.00165 174 2PY -0.00094 0.00121 0.00768 0.00095 0.00121 175 2PZ -0.00069 0.00153 -0.00177 0.00092 0.00297 176 3S -0.00178 -0.00022 0.01482 -0.00208 0.00005 177 3PX 0.00090 0.00027 -0.00022 -0.00040 0.00147 178 3PY -0.00040 -0.00005 0.00395 -0.00156 0.00001 179 3PZ 0.00033 -0.00023 -0.01289 0.00203 0.00851 180 4XX 0.00056 -0.00046 -0.00293 0.00038 0.00066 181 4YY 0.00015 -0.00017 0.00013 0.00015 0.00029 182 4ZZ -0.00036 0.00055 0.00252 -0.00063 -0.00081 183 4XY -0.00035 0.00077 0.00248 -0.00082 -0.00109 184 4XZ -0.00020 0.00023 0.00059 0.00012 -0.00026 185 4YZ 0.00056 -0.00084 -0.00279 0.00052 0.00105 186 22 H 1S 0.00172 -0.00204 -0.01212 0.00176 0.00298 187 2S 0.00251 -0.00265 -0.02559 0.00433 0.00673 188 23 H 1S -0.00159 0.00190 0.00964 -0.00219 -0.00323 189 2S -0.00268 0.00304 0.02049 -0.00445 -0.01338 36 37 38 39 40 36 3S 0.32250 37 3PX 0.02529 0.11512 38 3PY -0.01324 -0.01388 0.06049 39 3PZ -0.04000 -0.04600 0.02064 0.09830 40 4XX -0.01118 -0.00371 -0.00153 0.00000 0.00146 41 4YY 0.00387 0.00090 0.00652 -0.00046 -0.00049 42 4ZZ -0.00653 0.00420 -0.00359 0.00022 0.00006 43 4XY 0.00357 -0.00369 0.00090 0.00008 -0.00007 44 4XZ 0.00310 -0.00253 -0.00111 0.00140 -0.00006 45 4YZ -0.00005 0.00007 -0.00193 -0.00389 0.00016 46 4 C 1S -0.00871 0.01081 0.00882 0.00484 -0.00185 47 2S 0.03306 -0.03270 -0.02401 -0.01281 0.00295 48 2PX 0.13958 0.02681 -0.05549 -0.08435 -0.01065 49 2PY 0.04825 -0.05907 -0.00091 -0.03393 0.00490 50 2PZ 0.08657 -0.12152 -0.01975 0.02267 0.00688 51 3S -0.03634 0.00297 -0.01571 0.00460 0.00413 52 3PX 0.02660 0.04584 -0.01740 -0.03440 -0.00713 53 3PY -0.00317 -0.04753 0.00519 -0.00169 0.00295 54 3PZ -0.00412 -0.05847 0.00578 0.03247 0.00631 55 4XX 0.00432 0.00528 -0.00215 -0.00486 -0.00012 56 4YY -0.00311 -0.00042 0.00424 0.00205 -0.00020 57 4ZZ -0.00184 -0.00257 0.00096 0.00456 0.00006 58 4XY 0.00932 -0.00072 -0.00011 -0.00457 -0.00001 59 4XZ 0.00399 -0.00068 -0.00157 0.00057 0.00006 60 4YZ 0.00719 -0.00549 0.00055 0.00153 -0.00041 61 5 H 1S 0.04206 -0.02594 -0.00635 -0.01485 0.00043 62 2S 0.05065 -0.04157 -0.01565 -0.01949 0.00111 63 6 H 1S -0.06020 0.02006 0.01149 0.00831 0.00343 64 2S -0.06072 0.03811 0.01118 0.01502 0.00210 65 7 C 1S -0.00087 0.00316 0.00141 -0.00236 -0.00058 66 2S -0.00773 -0.00642 0.00189 0.00665 0.00122 67 2PX -0.01258 0.01930 0.02065 -0.00323 -0.00603 68 2PY -0.01099 -0.01973 0.00192 0.02324 -0.00217 69 2PZ -0.00499 -0.02558 -0.01218 0.00100 0.00531 70 3S -0.00627 -0.00912 0.00009 -0.00613 0.00382 71 3PX 0.00493 0.01792 0.00704 -0.01245 -0.00394 72 3PY -0.00985 -0.00101 0.00687 0.00237 -0.00249 73 3PZ 0.00356 -0.02414 -0.01102 -0.00467 0.00477 74 4XX -0.00039 -0.00126 -0.00026 0.00065 -0.00005 75 4YY 0.00164 0.00014 -0.00055 -0.00038 0.00006 76 4ZZ -0.00060 0.00026 0.00095 -0.00007 -0.00008 77 4XY -0.00096 -0.00421 0.00153 0.00362 -0.00019 78 4XZ -0.00092 0.00229 0.00100 -0.00179 -0.00005 79 4YZ 0.00269 0.00449 -0.00187 -0.00367 0.00026 80 8 H 1S 0.00984 0.02179 0.00015 -0.01451 0.00009 81 2S 0.01296 0.02656 -0.00081 -0.02283 -0.00086 82 9 C 1S 0.00545 0.00211 0.00315 0.00585 -0.00165 83 2S 0.00342 -0.00221 -0.01062 -0.01090 0.00321 84 2PX -0.01407 -0.07724 0.02365 0.06267 -0.00444 85 2PY 0.00084 0.01456 -0.00342 -0.02341 0.00366 86 2PZ 0.05464 0.07319 -0.03335 -0.06249 0.00394 87 3S 0.01152 0.01175 -0.02100 -0.01136 0.00512 88 3PX -0.01239 -0.04908 0.01953 0.05073 -0.00340 89 3PY 0.00104 0.01237 -0.00152 -0.02025 0.00222 90 3PZ 0.02296 0.05304 -0.01766 -0.03827 0.00301 91 4XX 0.00942 0.00464 -0.00409 -0.00569 -0.00047 92 4YY -0.00338 -0.00138 0.00164 0.00184 0.00005 93 4ZZ -0.00483 -0.00126 0.00265 0.00272 0.00021 94 4XY -0.00024 -0.00193 -0.00215 0.00164 0.00036 95 4XZ -0.00299 -0.00420 0.00126 0.00207 0.00031 96 4YZ 0.00132 0.00315 0.00079 -0.00012 -0.00039 97 10 H 1S -0.02919 -0.02619 0.01048 0.01184 0.00239 98 2S -0.03884 -0.03204 0.01815 0.02570 0.00120 99 11 H 1S 0.11495 0.00545 0.08611 -0.00845 -0.00833 100 2S 0.03231 -0.01119 0.07471 -0.00033 -0.00503 101 12 H 1S 0.00443 0.01168 0.00984 -0.00208 -0.00013 102 2S 0.01396 0.02713 0.00274 -0.00648 -0.00078 103 13 C 1S -0.00212 -0.00405 0.00787 -0.00609 0.00174 104 2S 0.01759 0.01142 -0.01855 0.02444 -0.00418 105 2PX -0.03071 0.00296 0.00056 -0.01888 0.00691 106 2PY 0.03607 0.00796 -0.01331 0.05292 -0.00068 107 2PZ -0.10751 -0.03872 0.01929 -0.09333 0.00573 108 3S 0.00009 0.04021 -0.03010 0.00611 -0.00363 109 3PX -0.00749 0.00120 -0.00235 -0.01002 0.00293 110 3PY 0.01286 0.00359 -0.00561 0.02111 -0.00105 111 3PZ -0.01527 -0.01149 -0.00069 -0.05336 0.00126 112 4XX -0.00481 -0.00385 0.00011 -0.00012 0.00053 113 4YY -0.00179 -0.00120 0.00365 -0.00042 -0.00014 114 4ZZ 0.00898 0.00416 -0.00270 -0.00124 -0.00034 115 4XY -0.00210 0.00124 -0.00070 -0.00110 0.00024 116 4XZ 0.00330 -0.00466 -0.00013 0.00483 0.00015 117 4YZ -0.00583 -0.00151 -0.00302 -0.00417 0.00029 118 14 H 1S -0.02907 -0.01526 -0.00620 0.00035 0.00421 119 2S -0.04721 -0.04540 0.00649 0.01668 0.00580 120 15 H 1S -0.01651 0.00195 -0.00837 -0.02830 -0.00201 121 2S -0.01575 0.01115 -0.00845 -0.04127 -0.00030 122 16 C 1S 0.00336 0.00365 -0.00383 0.00211 0.00042 123 2S -0.00841 -0.00560 0.00858 -0.00725 -0.00119 124 2PX 0.01162 -0.00379 -0.00035 -0.00255 0.00052 125 2PY -0.02823 -0.00877 0.01334 -0.02465 -0.00125 126 2PZ -0.01062 0.01566 0.02775 0.02559 0.00267 127 3S -0.00889 -0.03466 0.02660 0.00689 -0.00152 128 3PX 0.00655 0.00148 -0.00232 -0.00252 0.00028 129 3PY -0.01693 -0.00936 0.01655 -0.01244 -0.00057 130 3PZ -0.00623 0.01048 0.01215 0.01601 0.00117 131 4XX 0.00055 0.00168 0.00079 0.00030 0.00014 132 4YY 0.00074 0.00137 -0.00057 -0.00114 -0.00022 133 4ZZ -0.00052 -0.00199 -0.00059 0.00128 0.00010 134 4XY -0.00081 0.00080 0.00008 -0.00092 0.00018 135 4XZ 0.00023 0.00168 -0.00058 -0.00221 -0.00011 136 4YZ -0.00199 -0.00125 0.00039 -0.00351 0.00005 137 17 H 1S 0.01021 0.00772 0.00434 0.00486 0.00000 138 2S 0.01261 0.02178 0.00184 -0.00011 -0.00081 139 18 H 1S -0.00542 0.00103 0.01110 0.02465 0.00129 140 2S -0.00172 -0.00370 0.00397 0.02820 0.00241 141 19 O 1S -0.00091 -0.00232 0.00432 -0.00490 -0.00004 142 2S 0.01007 0.00346 -0.01248 0.00928 0.00041 143 2PX 0.07172 0.03901 -0.03746 -0.03987 -0.00526 144 2PY -0.04809 0.01898 0.00240 0.02102 0.00033 145 2PZ -0.11618 -0.02485 0.06405 0.05197 0.00324 146 3S -0.00543 0.00403 -0.01131 0.01489 -0.00117 147 3PX 0.05888 0.03393 -0.03126 -0.03323 -0.00290 148 3PY -0.03053 0.01267 0.00122 0.01501 0.00019 149 3PZ -0.08605 -0.02651 0.04826 0.04598 0.00238 150 4XX -0.00036 0.00227 -0.00020 -0.00146 0.00034 151 4YY 0.00330 -0.00139 0.00022 -0.00122 -0.00003 152 4ZZ 0.00056 -0.00196 -0.00014 0.00122 -0.00006 153 4XY -0.00226 -0.00192 0.00108 0.00122 0.00021 154 4XZ 0.00047 -0.00090 -0.00050 0.00012 0.00002 155 4YZ 0.00431 0.00018 -0.00195 -0.00138 -0.00025 156 20 O 1S 0.00647 -0.00011 -0.00381 -0.00054 0.00016 157 2S -0.01563 0.00150 0.00855 -0.00260 -0.00015 158 2PX 0.01465 -0.00896 -0.01871 0.00556 0.00284 159 2PY -0.02235 0.01269 0.00427 -0.00733 0.00031 160 2PZ -0.00657 -0.00428 0.01313 0.01189 -0.00284 161 3S -0.02715 -0.00155 0.01461 0.01566 -0.00205 162 3PX 0.01032 -0.00966 -0.01432 0.00139 0.00300 163 3PY -0.01753 0.00805 0.00376 -0.00181 0.00018 164 3PZ -0.00436 0.00035 0.01112 0.00555 -0.00243 165 4XX -0.00038 -0.00075 -0.00023 -0.00011 0.00029 166 4YY -0.00027 0.00064 -0.00002 -0.00131 0.00008 167 4ZZ 0.00161 0.00159 -0.00074 -0.00141 -0.00007 168 4XY 0.00093 -0.00002 -0.00075 -0.00017 0.00011 169 4XZ -0.00036 0.00054 0.00019 -0.00018 -0.00003 170 4YZ 0.00033 0.00031 0.00000 -0.00036 0.00002 171 21 C 1S -0.00579 -0.00103 0.00212 0.00103 0.00013 172 2S 0.00760 0.00143 -0.00109 -0.00495 0.00008 173 2PX -0.01627 0.00060 0.00339 0.01172 0.00038 174 2PY 0.01416 -0.00120 0.00187 -0.00543 -0.00082 175 2PZ 0.00994 -0.00155 -0.00729 0.00442 -0.00090 176 3S 0.00724 0.00451 -0.00145 -0.00638 0.00027 177 3PX 0.00048 0.00192 -0.00295 0.00307 -0.00012 178 3PY -0.00281 0.00137 0.00214 -0.00172 -0.00014 179 3PZ -0.01021 -0.00562 0.00603 0.01066 -0.00062 180 4XX -0.00436 -0.00128 0.00265 0.00168 0.00014 181 4YY -0.00072 0.00035 0.00014 0.00045 -0.00004 182 4ZZ 0.00508 0.00082 -0.00295 -0.00203 -0.00009 183 4XY 0.00034 0.00199 -0.00066 -0.00125 -0.00017 184 4XZ 0.00165 -0.00001 -0.00046 -0.00098 -0.00008 185 4YZ -0.00501 -0.00128 0.00164 0.00196 0.00029 186 22 H 1S -0.01990 -0.00328 0.01058 0.00975 0.00043 187 2S -0.03340 -0.00912 0.01919 0.01742 0.00014 188 23 H 1S 0.02173 0.00245 -0.01272 -0.00649 -0.00041 189 2S 0.03682 0.00761 -0.02334 -0.01669 -0.00013 41 42 43 44 45 41 4YY 0.00182 42 4ZZ -0.00074 0.00145 43 4XY 0.00025 -0.00042 0.00050 44 4XZ -0.00036 0.00005 0.00012 0.00080 45 4YZ -0.00014 -0.00001 0.00024 0.00007 0.00069 46 4 C 1S 0.00158 0.00015 -0.00328 -0.00426 -0.00304 47 2S -0.00333 -0.00111 0.00655 0.00794 0.00598 48 2PX -0.00174 0.00205 0.00342 0.00375 0.00838 49 2PY -0.01210 0.00119 -0.00310 0.00650 -0.00170 50 2PZ -0.00133 -0.01315 0.00811 0.00041 0.00160 51 3S -0.00596 0.00238 0.00373 0.00649 0.00419 52 3PX -0.00102 0.00480 -0.00048 0.00183 0.00310 53 3PY -0.00321 -0.00096 0.00000 0.00309 0.00025 54 3PZ -0.00070 -0.00674 0.00249 -0.00092 -0.00117 55 4XX -0.00029 0.00026 -0.00035 -0.00016 0.00002 56 4YY 0.00092 -0.00037 0.00017 -0.00025 -0.00004 57 4ZZ -0.00040 0.00024 -0.00025 0.00009 -0.00045 58 4XY 0.00024 -0.00058 0.00030 -0.00014 0.00013 59 4XZ -0.00056 0.00016 0.00001 0.00046 -0.00005 60 4YZ 0.00026 -0.00036 0.00030 0.00012 0.00013 61 5 H 1S -0.00257 0.00005 -0.00096 0.00023 -0.00056 62 2S -0.00382 -0.00042 -0.00057 0.00106 -0.00007 63 6 H 1S -0.00521 0.00583 -0.00374 0.00365 -0.00228 64 2S -0.00499 0.00636 -0.00551 0.00136 -0.00403 65 7 C 1S -0.00021 0.00075 0.00041 0.00035 -0.00024 66 2S 0.00063 -0.00127 -0.00057 -0.00042 0.00020 67 2PX 0.00052 0.00316 0.00187 0.00340 -0.00077 68 2PY 0.00154 -0.00055 -0.00100 0.00121 0.00070 69 2PZ -0.00030 -0.00259 -0.00132 -0.00270 0.00064 70 3S 0.00230 -0.00391 -0.00034 -0.00204 0.00081 71 3PX 0.00040 0.00183 0.00102 0.00161 -0.00009 72 3PY 0.00159 0.00041 0.00009 0.00080 0.00049 73 3PZ -0.00030 -0.00268 -0.00056 -0.00211 0.00062 74 4XX -0.00002 0.00004 0.00002 0.00001 0.00003 75 4YY -0.00001 -0.00007 -0.00004 -0.00006 0.00002 76 4ZZ -0.00003 0.00011 0.00010 0.00009 -0.00009 77 4XY 0.00014 -0.00008 0.00015 0.00029 -0.00008 78 4XZ -0.00004 0.00014 0.00006 -0.00002 0.00000 79 4YZ -0.00008 -0.00008 -0.00014 -0.00020 0.00006 80 8 H 1S -0.00041 0.00042 0.00030 -0.00018 -0.00028 81 2S -0.00052 0.00119 0.00027 0.00003 -0.00006 82 9 C 1S 0.00035 -0.00054 0.00040 0.00138 -0.00024 83 2S -0.00180 -0.00005 -0.00127 -0.00353 0.00079 84 2PX 0.00248 -0.00107 0.00355 0.00703 -0.00195 85 2PY -0.00289 0.00121 0.00073 -0.00350 -0.00063 86 2PZ -0.00056 -0.00172 -0.00299 -0.00288 0.00184 87 3S -0.00437 0.00028 -0.00228 -0.00462 -0.00003 88 3PX 0.00191 -0.00066 0.00196 0.00470 -0.00193 89 3PY 0.00015 -0.00086 0.00018 -0.00263 0.00023 90 3PZ -0.00113 -0.00039 -0.00239 -0.00304 0.00037 91 4XX 0.00000 0.00012 0.00002 0.00027 0.00016 92 4YY 0.00018 -0.00011 0.00001 -0.00007 -0.00004 93 4ZZ -0.00007 0.00006 0.00004 -0.00002 -0.00016 94 4XY -0.00013 -0.00017 -0.00003 -0.00001 -0.00001 95 4XZ -0.00002 -0.00012 0.00013 0.00000 -0.00002 96 4YZ 0.00019 0.00003 0.00004 0.00028 0.00000 97 10 H 1S -0.00186 0.00094 0.00061 -0.00260 -0.00068 98 2S -0.00106 0.00101 0.00062 -0.00082 -0.00129 99 11 H 1S 0.01644 -0.00988 0.00313 -0.00188 -0.00183 100 2S 0.01564 -0.00878 0.00286 -0.00273 -0.00122 101 12 H 1S 0.00080 -0.00010 0.00063 -0.00025 -0.00041 102 2S 0.00150 -0.00034 0.00074 -0.00070 -0.00058 103 13 C 1S 0.00159 -0.00514 0.00142 -0.00202 0.00343 104 2S -0.00339 0.00882 -0.00264 0.00373 -0.00673 105 2PX 0.00076 -0.00551 -0.00084 0.00935 0.00320 106 2PY -0.00958 0.00784 0.00038 0.00271 0.00447 107 2PZ 0.00333 0.00085 0.00417 -0.00371 0.00868 108 3S -0.00666 0.01156 -0.00427 0.00373 -0.00654 109 3PX 0.00048 -0.00249 -0.00052 0.00452 0.00142 110 3PY -0.00358 0.00396 -0.00017 0.00108 0.00191 111 3PZ 0.00223 0.00000 0.00233 -0.00131 0.00442 112 4XX -0.00030 0.00006 0.00018 0.00030 0.00042 113 4YY 0.00086 -0.00056 0.00003 -0.00018 -0.00021 114 4ZZ -0.00041 0.00028 -0.00004 -0.00017 0.00012 115 4XY -0.00003 -0.00010 -0.00007 0.00036 0.00012 116 4XZ -0.00015 -0.00050 0.00015 0.00068 -0.00012 117 4YZ -0.00032 0.00034 0.00002 -0.00003 0.00031 118 14 H 1S -0.00292 0.00123 -0.00001 0.00736 0.00220 119 2S -0.00213 -0.00212 0.00170 0.00627 0.00321 120 15 H 1S -0.00252 0.00812 0.00085 -0.00434 0.00160 121 2S -0.00181 0.00540 0.00071 -0.00556 0.00299 122 16 C 1S -0.00147 0.00048 0.00026 0.00002 0.00115 123 2S 0.00324 -0.00116 -0.00058 -0.00015 -0.00205 124 2PX -0.00055 0.00009 -0.00009 -0.00099 0.00043 125 2PY 0.00825 -0.00399 -0.00135 -0.00095 -0.00745 126 2PZ -0.00096 -0.00004 0.00052 -0.00083 0.00102 127 3S 0.00537 -0.00303 -0.00020 -0.00004 -0.00256 128 3PX -0.00065 0.00022 -0.00026 -0.00073 0.00022 129 3PY 0.00562 -0.00317 -0.00004 -0.00108 -0.00319 130 3PZ 0.00009 -0.00049 0.00015 -0.00081 0.00056 131 4XX -0.00023 0.00007 0.00005 -0.00006 0.00022 132 4YY 0.00008 0.00022 -0.00008 0.00008 -0.00034 133 4ZZ -0.00010 -0.00005 0.00001 0.00002 0.00021 134 4XY 0.00002 -0.00016 -0.00002 0.00031 0.00008 135 4XZ -0.00004 0.00006 0.00001 0.00000 -0.00002 136 4YZ 0.00018 -0.00001 0.00014 -0.00009 0.00020 137 17 H 1S -0.00150 0.00116 0.00008 -0.00098 0.00103 138 2S -0.00214 0.00228 0.00024 -0.00119 0.00088 139 18 H 1S -0.00101 -0.00009 0.00009 0.00074 0.00098 140 2S -0.00205 -0.00035 -0.00016 0.00102 0.00107 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 -0.00184 -0.00029 146 3S 0.00000 0.00002 0.00066 0.00128 0.00089 147 3PX 0.00012 0.00064 -0.00115 -0.00046 0.00004 148 3PY -0.00012 0.00003 -0.00016 -0.00013 -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 O 1S -0.00010 -0.00031 -0.00006 -0.00004 0.00004 157 2S 0.00016 0.00063 0.00016 -0.00011 -0.00001 158 2PX -0.00027 -0.00265 -0.00116 -0.00161 0.00050 159 2PY -0.00054 0.00067 0.00047 -0.00051 -0.00006 160 2PZ 0.00099 0.00150 0.00068 0.00201 -0.00048 161 3S 0.00017 0.00190 -0.00008 0.00078 -0.00019 162 3PX -0.00024 -0.00241 -0.00085 -0.00155 0.00045 163 3PY -0.00053 0.00060 0.00034 -0.00030 -0.00009 164 3PZ 0.00075 0.00124 0.00066 0.00166 -0.00041 165 4XX -0.00002 -0.00014 -0.00003 -0.00010 0.00000 166 4YY -0.00001 -0.00003 0.00003 -0.00005 0.00001 167 4ZZ -0.00002 0.00003 0.00001 0.00002 0.00000 168 4XY -0.00004 -0.00007 -0.00002 -0.00008 0.00002 169 4XZ 0.00001 0.00002 0.00001 0.00002 -0.00001 170 4YZ -0.00001 0.00003 0.00000 -0.00002 -0.00002 171 21 C 1S 0.00012 0.00005 0.00008 0.00021 0.00008 172 2S -0.00016 0.00015 -0.00004 -0.00079 -0.00012 173 2PX -0.00010 -0.00035 -0.00011 0.00051 0.00001 174 2PY 0.00010 0.00049 -0.00030 -0.00036 0.00000 175 2PZ 0.00043 0.00006 0.00016 0.00021 -0.00018 176 3S -0.00001 0.00017 -0.00013 -0.00132 -0.00020 177 3PX -0.00018 -0.00007 -0.00017 -0.00004 0.00010 178 3PY -0.00011 0.00037 -0.00012 -0.00019 0.00001 179 3PZ 0.00031 0.00029 0.00032 0.00022 -0.00035 180 4XX -0.00002 0.00001 0.00006 0.00009 -0.00003 181 4YY 0.00002 0.00002 -0.00004 -0.00004 0.00000 182 4ZZ -0.00001 -0.00005 -0.00002 0.00000 0.00001 183 4XY 0.00001 0.00011 0.00001 0.00003 -0.00001 184 4XZ 0.00003 0.00000 0.00001 0.00001 0.00001 185 4YZ -0.00003 -0.00010 0.00002 -0.00009 0.00001 186 22 H 1S -0.00014 0.00002 0.00017 0.00033 -0.00009 187 2S 0.00011 0.00023 0.00051 0.00109 -0.00023 188 23 H 1S 0.00004 -0.00012 -0.00005 -0.00015 0.00005 189 2S -0.00013 -0.00055 -0.00041 0.00007 0.00040 46 47 48 49 50 46 4 C 1S 2.05281 47 2S -0.06115 0.32264 48 2PX 0.00067 0.00484 0.37619 49 2PY -0.00016 -0.00180 -0.00121 0.41169 50 2PZ 0.00044 0.00530 0.02995 0.00111 0.38738 51 3S -0.16362 0.24867 -0.02209 -0.00964 -0.03217 52 3PX 0.00325 -0.01737 0.17605 -0.00815 -0.07822 53 3PY -0.00302 0.01632 -0.00841 0.13861 0.02027 54 3PZ 0.00460 -0.01537 -0.07002 0.00484 0.17794 55 4XX -0.01469 -0.00848 0.00596 0.00664 -0.00357 56 4YY -0.01702 -0.00295 -0.00398 -0.01230 -0.00065 57 4ZZ -0.01550 -0.00633 -0.00559 0.00920 -0.00126 58 4XY 0.00121 -0.00186 0.00521 0.00009 0.01186 59 4XZ -0.00467 0.00968 -0.00104 0.00950 -0.00185 60 4YZ 0.00186 -0.00315 0.01100 -0.00158 0.00881 61 5 H 1S 0.01233 -0.02542 0.01707 0.04219 0.01387 62 2S 0.01533 -0.02620 0.03435 0.08475 0.03904 63 6 H 1S -0.06071 0.11256 -0.14352 0.13232 -0.17745 64 2S -0.01402 0.02576 -0.13433 0.11927 -0.16929 65 7 C 1S -0.00121 0.00225 0.01344 -0.00314 -0.00938 66 2S 0.00129 -0.00316 -0.02801 0.00530 0.02131 67 2PX -0.00529 0.01226 0.08197 -0.01662 -0.06113 68 2PY 0.00060 -0.00089 0.00698 -0.00306 -0.01116 69 2PZ 0.00285 -0.00691 -0.06456 0.01090 0.04869 70 3S 0.00734 -0.01230 -0.06708 0.01402 0.04963 71 3PX -0.00222 0.00902 0.06094 -0.01038 -0.04048 72 3PY 0.00211 -0.00248 0.03112 -0.00145 -0.02725 73 3PZ 0.00398 -0.00410 -0.05272 0.01627 0.05180 74 4XX -0.00019 0.00018 0.00161 0.00005 -0.00079 75 4YY -0.00003 0.00017 -0.00101 -0.00026 0.00091 76 4ZZ -0.00034 0.00050 0.00149 0.00004 -0.00061 77 4XY -0.00008 0.00077 0.00070 0.00030 0.00060 78 4XZ -0.00023 0.00034 0.00178 -0.00061 -0.00130 79 4YZ 0.00024 -0.00067 -0.00187 0.00041 0.00059 80 8 H 1S 0.00030 -0.00027 0.00340 0.00131 -0.00179 81 2S 0.00056 0.00036 0.02842 0.00217 -0.01953 82 9 C 1S -0.00247 0.00390 0.01078 0.00027 -0.00437 83 2S 0.00406 -0.00798 -0.02541 -0.00107 0.01093 84 2PX -0.00643 0.02262 0.02887 -0.00089 -0.00095 85 2PY 0.00207 -0.00526 -0.01532 -0.00126 0.00987 86 2PZ 0.00277 -0.00599 -0.00690 0.00234 -0.01184 87 3S 0.00565 -0.01489 -0.06322 -0.00055 0.03629 88 3PX -0.00797 0.01053 0.00785 -0.00184 0.00068 89 3PY 0.00434 -0.00909 -0.02284 -0.00278 0.01584 90 3PZ 0.00218 -0.01290 -0.03192 0.00397 -0.00698 91 4XX -0.00108 0.00173 0.00805 0.00030 -0.00437 92 4YY 0.00005 -0.00075 -0.00340 -0.00025 0.00153 93 4ZZ -0.00020 -0.00025 -0.00146 -0.00029 0.00025 94 4XY -0.00014 0.00029 -0.00410 0.00084 0.00401 95 4XZ -0.00051 0.00110 -0.00235 0.00044 0.00208 96 4YZ -0.00041 0.00067 0.00565 -0.00084 -0.00502 97 10 H 1S 0.00195 -0.00599 -0.03033 0.00075 0.02251 98 2S 0.00053 -0.00296 -0.02556 0.00557 0.00806 99 11 H 1S 0.01191 -0.02362 -0.02308 -0.03642 -0.01352 100 2S 0.01299 -0.02257 -0.04383 -0.07220 -0.00919 101 12 H 1S -0.00869 0.01886 0.00141 -0.03545 0.00184 102 2S -0.01239 0.02563 0.00858 -0.07002 0.00347 103 13 C 1S -0.00300 0.00560 0.00464 0.00162 0.01211 104 2S 0.00630 -0.01496 -0.01224 -0.00609 -0.03005 105 2PX -0.00821 0.02138 0.00171 0.01048 0.03104 106 2PY 0.00157 -0.00391 -0.00266 0.00398 -0.00723 107 2PZ -0.01169 0.03071 0.04494 0.00699 0.02369 108 3S 0.00719 -0.01551 -0.00299 0.01225 -0.07677 109 3PX -0.00448 0.00886 0.00096 0.00720 0.01251 110 3PY 0.00384 -0.00837 -0.00366 0.00414 -0.02189 111 3PZ -0.00786 0.01808 0.04038 -0.00944 0.01984 112 4XX -0.00121 0.00244 -0.00006 0.00207 0.00510 113 4YY 0.00061 -0.00140 -0.00259 -0.00167 -0.00212 114 4ZZ -0.00030 0.00014 0.00511 0.00111 -0.00086 115 4XY -0.00020 0.00065 0.00119 -0.00022 -0.00023 116 4XZ -0.00131 0.00289 -0.00043 0.00295 0.00896 117 4YZ -0.00048 0.00129 0.00367 0.00169 0.00027 118 14 H 1S -0.00763 0.01920 0.00658 0.01487 0.03094 119 2S -0.01107 0.02878 0.00424 0.02110 0.07121 120 15 H 1S 0.00169 -0.00354 0.02396 -0.00267 -0.02742 121 2S 0.00163 -0.00425 0.01980 0.00096 -0.02210 122 16 C 1S -0.00257 0.00476 -0.00007 -0.00368 0.00691 123 2S 0.00458 -0.00827 0.00433 0.00675 -0.01712 124 2PX -0.00190 0.00428 -0.00990 -0.00742 0.01202 125 2PY 0.00372 -0.00822 -0.02700 -0.01144 -0.00327 126 2PZ -0.00739 0.01106 -0.01635 -0.02288 0.02528 127 3S 0.01322 -0.02239 -0.01055 0.02939 -0.01862 128 3PX -0.00115 0.00178 -0.00282 -0.00155 0.00390 129 3PY 0.00337 -0.00707 -0.02425 -0.00833 0.00267 130 3PZ -0.00483 0.00681 -0.01223 -0.02357 0.01110 131 4XX -0.00032 0.00038 -0.00045 0.00009 0.00093 132 4YY -0.00014 0.00031 0.00078 -0.00193 -0.00189 133 4ZZ 0.00031 -0.00054 -0.00010 0.00206 0.00072 134 4XY -0.00008 0.00039 0.00044 0.00105 0.00046 135 4XZ 0.00016 -0.00034 0.00093 0.00084 -0.00059 136 4YZ -0.00024 0.00092 0.00142 0.00008 -0.00001 137 17 H 1S -0.00055 0.00017 -0.00015 -0.00254 0.00079 138 2S -0.00082 -0.00032 0.00253 -0.00695 -0.00620 139 18 H 1S -0.00115 0.00107 -0.00303 0.00057 0.00694 140 2S -0.00181 0.00204 -0.01672 0.00439 0.02171 141 19 O 1S 0.00052 -0.00202 -0.00349 -0.00093 0.00061 142 2S -0.00189 0.00462 0.00391 0.00301 0.00149 143 2PX 0.00396 -0.01585 -0.00885 -0.00283 -0.00940 144 2PY -0.00091 -0.00375 -0.00008 0.00134 0.00069 145 2PZ -0.00009 0.00013 -0.00216 -0.00147 0.00864 146 3S -0.00039 0.01150 0.03962 0.00331 -0.01486 147 3PX 0.00274 -0.01328 -0.01519 0.00002 -0.00299 148 3PY -0.00105 -0.00295 -0.00386 0.00040 0.00128 149 3PZ -0.00115 0.00086 -0.00654 -0.00071 0.00990 150 4XX 0.00002 -0.00078 -0.00221 0.00013 0.00087 151 4YY -0.00031 0.00001 -0.00128 0.00017 0.00115 152 4ZZ -0.00038 0.00005 -0.00087 0.00064 0.00156 153 4XY -0.00007 0.00077 0.00048 0.00026 0.00047 154 4XZ 0.00014 0.00012 0.00005 0.00000 0.00025 155 4YZ 0.00002 0.00031 0.00143 -0.00017 -0.00102 156 20 O 1S 0.00008 0.00040 -0.00321 0.00044 0.00289 157 2S 0.00022 -0.00139 0.00583 -0.00009 -0.00443 158 2PX 0.00257 -0.00626 -0.04657 0.00751 0.03395 159 2PY -0.00134 -0.00019 0.00319 -0.00220 -0.00070 160 2PZ -0.00130 0.00360 0.03074 -0.00291 -0.02135 161 3S -0.00155 -0.00179 0.02324 -0.00515 -0.02646 162 3PX 0.00267 -0.00526 -0.04325 0.00920 0.03504 163 3PY -0.00133 0.00033 0.00293 -0.00126 -0.00078 164 3PZ -0.00124 0.00378 0.02752 -0.00259 -0.01867 165 4XX 0.00020 -0.00021 -0.00302 0.00081 0.00285 166 4YY 0.00010 -0.00004 -0.00051 0.00014 0.00092 167 4ZZ 0.00020 -0.00016 0.00121 0.00023 -0.00083 168 4XY 0.00008 -0.00015 -0.00130 0.00021 0.00124 169 4XZ 0.00000 0.00000 0.00049 -0.00007 -0.00042 170 4YZ 0.00005 -0.00012 -0.00006 0.00018 0.00001 171 21 C 1S -0.00042 0.00056 0.00205 0.00099 -0.00039 172 2S 0.00096 -0.00225 -0.00629 -0.00078 0.00210 173 2PX -0.00107 0.00265 0.00581 0.00134 -0.00229 174 2PY 0.00163 -0.00251 0.00004 -0.00252 -0.00481 175 2PZ 0.00023 0.00003 0.00656 -0.00066 -0.00836 176 3S 0.00170 -0.00309 -0.01024 -0.00742 0.00090 177 3PX 0.00050 -0.00093 0.00025 0.00262 -0.00253 178 3PY 0.00065 -0.00162 0.00012 -0.00125 -0.00159 179 3PZ -0.00063 0.00159 0.00953 -0.00083 -0.00781 180 4XX -0.00026 0.00081 0.00170 0.00020 -0.00046 181 4YY 0.00015 -0.00053 -0.00084 0.00007 0.00035 182 4ZZ 0.00006 -0.00027 -0.00088 0.00010 0.00005 183 4XY -0.00001 -0.00032 0.00117 -0.00028 -0.00141 184 4XZ -0.00001 0.00008 0.00033 -0.00027 -0.00043 185 4YZ -0.00009 0.00010 -0.00136 0.00032 0.00176 186 22 H 1S -0.00114 0.00323 0.00735 0.00013 -0.00203 187 2S -0.00252 0.00657 0.01861 -0.00028 -0.00620 188 23 H 1S 0.00060 -0.00123 -0.00330 -0.00015 -0.00036 189 2S 0.00074 -0.00223 -0.00886 0.00377 0.00544 51 52 53 54 55 51 3S 0.25666 52 3PX -0.00065 0.11430 53 3PY -0.00374 -0.01396 0.06130 54 3PZ -0.01304 -0.07218 0.01165 0.10693 55 4XX -0.00535 0.00360 0.00030 -0.00245 0.00089 56 4YY -0.00283 -0.00132 -0.00283 0.00070 -0.00026 57 4ZZ -0.00293 -0.00167 0.00273 0.00091 0.00023 58 4XY -0.00410 -0.00105 -0.00036 0.00384 0.00017 59 4XZ 0.00849 -0.00039 0.00284 -0.00095 -0.00003 60 4YZ -0.00630 0.00273 0.00068 0.00135 -0.00009 61 5 H 1S -0.06008 -0.00552 0.01939 -0.00270 0.00076 62 2S -0.06803 -0.00750 0.03690 0.00215 0.00171 63 6 H 1S 0.11844 -0.03328 0.04148 -0.05506 -0.00082 64 2S 0.05629 -0.02186 0.02833 -0.04603 0.00145 65 7 C 1S 0.00422 0.01005 -0.00361 -0.00704 -0.00026 66 2S 0.00144 -0.01761 0.00504 0.01762 0.00026 67 2PX 0.04825 0.08055 -0.02190 -0.04692 -0.00165 68 2PY 0.00382 0.00939 0.00217 -0.01209 -0.00117 69 2PZ -0.02731 -0.05962 0.00932 0.04312 0.00052 70 3S -0.02781 -0.05175 0.01989 0.03784 0.00051 71 3PX 0.02081 0.05039 -0.01286 -0.03658 -0.00034 72 3PY 0.00008 0.02729 0.00278 -0.02161 -0.00048 73 3PZ -0.03132 -0.05473 0.01454 0.03657 0.00039 74 4XX -0.00085 0.00075 0.00037 0.00028 -0.00007 75 4YY -0.00061 -0.00139 -0.00020 -0.00004 0.00004 76 4ZZ 0.00141 0.00156 -0.00022 -0.00090 -0.00004 77 4XY -0.00014 0.00058 0.00129 -0.00034 -0.00032 78 4XZ 0.00303 0.00236 -0.00151 -0.00052 0.00006 79 4YZ -0.00106 -0.00174 -0.00033 0.00089 0.00033 80 8 H 1S 0.00442 0.00436 -0.00207 -0.00217 0.00109 81 2S 0.00374 0.02075 -0.00449 -0.01782 0.00137 82 9 C 1S 0.01012 0.01207 0.00300 -0.00439 -0.00076 83 2S -0.02314 -0.02812 -0.00303 0.00770 0.00111 84 2PX -0.00189 0.02423 0.01866 -0.02031 -0.00709 85 2PY -0.01376 -0.01779 -0.00551 0.01510 0.00106 86 2PZ -0.01932 -0.01831 -0.00930 -0.00315 0.00564 87 3S -0.00912 -0.05232 -0.01644 0.03298 0.00255 88 3PX 0.00679 0.01420 0.01015 -0.00568 -0.00454 89 3PY -0.01458 -0.01937 -0.00092 0.01518 0.00097 90 3PZ -0.00462 -0.02124 -0.01169 0.00891 0.00404 91 4XX -0.00152 0.00382 -0.00109 -0.00488 0.00029 92 4YY 0.00115 -0.00123 0.00034 0.00194 -0.00010 93 4ZZ 0.00143 0.00006 0.00046 0.00116 -0.00015 94 4XY -0.00160 -0.00391 0.00159 0.00268 -0.00006 95 4XZ -0.00121 -0.00223 0.00157 0.00115 -0.00029 96 4YZ 0.00211 0.00509 -0.00030 -0.00390 0.00000 97 10 H 1S -0.00674 -0.02242 0.00116 0.02151 -0.00106 98 2S 0.00148 -0.01162 0.00588 0.01461 -0.00190 99 11 H 1S -0.06220 -0.01726 -0.00540 -0.00751 -0.00162 100 2S -0.05663 -0.02679 -0.00841 -0.00034 -0.00336 101 12 H 1S 0.05548 0.00099 -0.03133 0.00050 -0.00039 102 2S 0.06321 0.00473 -0.04719 -0.00122 -0.00029 103 13 C 1S 0.00529 0.00017 0.00382 0.00917 -0.00043 104 2S -0.00811 0.00287 -0.00834 -0.01798 0.00033 105 2PX 0.02617 -0.00631 0.02651 0.02732 -0.00013 106 2PY 0.00985 0.00896 0.00604 -0.00248 0.00023 107 2PZ -0.00230 0.00253 0.03112 -0.00539 -0.00106 108 3S 0.01491 0.02181 -0.01662 -0.04071 0.00231 109 3PX 0.00588 -0.00423 0.01380 0.01034 0.00008 110 3PY -0.01043 0.00546 0.00611 -0.01120 0.00015 111 3PZ -0.00921 0.00447 0.00848 -0.00610 -0.00002 112 4XX 0.00178 -0.00129 0.00286 0.00258 -0.00017 113 4YY -0.00261 -0.00108 -0.00003 -0.00047 -0.00016 114 4ZZ 0.00043 0.00256 -0.00169 -0.00163 0.00036 115 4XY 0.00112 0.00077 0.00091 0.00026 0.00003 116 4XZ 0.00249 -0.00171 0.00211 0.00482 -0.00028 117 4YZ -0.00106 0.00097 0.00183 -0.00149 0.00006 118 14 H 1S 0.01804 -0.00334 0.02721 0.01765 -0.00084 119 2S 0.02603 -0.01114 0.03696 0.04026 -0.00258 120 15 H 1S -0.01510 0.01272 -0.00277 -0.02965 0.00091 121 2S -0.01588 0.00775 -0.00267 -0.02331 0.00176 122 16 C 1S 0.01065 -0.00080 -0.00348 0.00461 0.00005 123 2S -0.02110 0.00312 0.00636 -0.01234 -0.00012 124 2PX 0.01035 -0.00923 -0.01594 0.00414 0.00037 125 2PY -0.01841 -0.01840 -0.00767 0.00351 -0.00090 126 2PZ 0.07923 0.00122 -0.02539 0.04073 -0.00047 127 3S -0.05520 -0.00751 0.02597 -0.01089 -0.00131 128 3PX 0.00629 -0.00307 -0.00817 0.00188 0.00050 129 3PY -0.01619 -0.01525 -0.00137 0.00528 -0.00099 130 3PZ 0.03887 -0.00169 -0.01605 0.02189 -0.00037 131 4XX 0.00339 0.00055 -0.00108 0.00126 0.00006 132 4YY 0.00114 0.00065 -0.00177 -0.00157 0.00003 133 4ZZ -0.00281 -0.00070 0.00240 0.00055 -0.00003 134 4XY 0.00081 0.00028 0.00118 0.00067 0.00002 135 4XZ -0.00035 0.00122 -0.00038 -0.00105 0.00008 136 4YZ -0.00124 -0.00014 0.00087 -0.00143 -0.00004 137 17 H 1S 0.01827 0.00493 -0.01327 0.00153 0.00054 138 2S 0.02673 0.01266 -0.02036 -0.00402 0.00084 139 18 H 1S 0.02280 0.00288 0.00353 0.01715 -0.00044 140 2S 0.02055 -0.00989 0.00585 0.02719 -0.00034 141 19 O 1S 0.00047 -0.00123 -0.00510 0.00199 0.00022 142 2S -0.00838 -0.00286 0.01132 -0.00354 -0.00047 143 2PX -0.01503 -0.00661 -0.02168 -0.00867 0.00330 144 2PY 0.05037 0.02108 0.00454 0.01444 -0.00011 145 2PZ 0.05331 0.01876 0.01414 0.02407 -0.00194 146 3S 0.00574 0.02431 0.01793 -0.02018 -0.00092 147 3PX -0.01434 -0.01217 -0.01651 -0.00238 0.00284 148 3PY 0.03370 0.01197 0.00197 0.01122 -0.00005 149 3PZ 0.03721 0.01078 0.01244 0.01929 -0.00217 150 4XX 0.00005 -0.00167 -0.00037 0.00149 0.00019 151 4YY -0.00285 -0.00202 -0.00047 0.00018 0.00001 152 4ZZ -0.00033 -0.00071 0.00026 0.00089 -0.00011 153 4XY 0.00000 0.00000 0.00088 0.00005 -0.00012 154 4XZ -0.00114 -0.00050 0.00015 -0.00025 -0.00005 155 4YZ -0.00179 0.00033 -0.00047 -0.00178 0.00000 156 20 O 1S -0.00680 -0.00439 0.00254 0.00089 -0.00001 157 2S 0.01603 0.00922 -0.00652 0.00039 0.00014 158 2PX -0.03366 -0.04763 0.01541 0.02845 0.00055 159 2PY 0.02511 0.01523 -0.00650 0.01238 0.00006 160 2PZ 0.01786 0.02890 -0.00152 -0.02855 -0.00080 161 3S 0.02763 0.02816 -0.00832 -0.01347 -0.00044 162 3PX -0.02833 -0.04364 0.01315 0.02809 0.00051 163 3PY 0.02022 0.01180 -0.00431 0.00868 -0.00005 164 3PZ 0.01707 0.02619 -0.00305 -0.02360 -0.00058 165 4XX -0.00092 -0.00276 0.00079 0.00208 0.00003 166 4YY 0.00042 -0.00014 -0.00029 0.00111 0.00003 167 4ZZ -0.00047 0.00078 -0.00022 -0.00084 0.00008 168 4XY -0.00143 -0.00173 0.00056 0.00089 0.00004 169 4XZ 0.00073 0.00072 -0.00021 -0.00009 0.00001 170 4YZ -0.00015 -0.00016 0.00000 -0.00038 0.00004 171 21 C 1S 0.00371 0.00285 0.00063 -0.00010 -0.00015 172 2S -0.00763 -0.00629 -0.00237 0.00235 0.00038 173 2PX 0.01489 0.00773 0.00547 -0.00129 -0.00047 174 2PY -0.01446 -0.00478 -0.00390 -0.00646 0.00041 175 2PZ -0.00499 0.00513 -0.00099 -0.00885 -0.00023 176 3S -0.00883 -0.00886 -0.00509 0.00284 0.00050 177 3PX 0.00097 0.00088 0.00210 -0.00158 0.00004 178 3PY 0.00168 0.00119 -0.00243 0.00050 0.00017 179 3PZ 0.00604 0.01063 0.00093 -0.00697 -0.00069 180 4XX 0.00255 0.00194 0.00058 -0.00028 -0.00015 181 4YY 0.00038 -0.00040 0.00019 0.00048 0.00005 182 4ZZ -0.00298 -0.00153 -0.00060 -0.00027 0.00009 183 4XY 0.00191 0.00185 -0.00113 -0.00075 0.00007 184 4XZ -0.00113 -0.00010 -0.00045 -0.00045 0.00001 185 4YZ 0.00211 -0.00027 0.00093 0.00247 -0.00010 186 22 H 1S 0.01395 0.00892 0.00351 -0.00088 -0.00060 187 2S 0.02358 0.02001 0.00500 -0.00508 -0.00128 188 23 H 1S -0.01309 -0.00596 -0.00279 -0.00211 0.00037 189 2S -0.02044 -0.01437 -0.00249 0.00187 0.00102 56 57 58 59 60 56 4YY 0.00109 57 4ZZ -0.00013 0.00083 58 4XY -0.00001 -0.00026 0.00099 59 4XZ -0.00046 0.00020 -0.00021 0.00070 60 4YZ 0.00013 -0.00001 0.00045 -0.00026 0.00115 61 5 H 1S 0.00189 0.00085 0.00559 -0.00008 0.00684 62 2S -0.00139 0.00184 0.00598 0.00041 0.00741 63 6 H 1S -0.00370 0.00383 -0.00859 0.00844 -0.01055 64 2S -0.00329 0.00510 -0.00840 0.00614 -0.01028 65 7 C 1S -0.00007 -0.00015 -0.00016 0.00019 0.00013 66 2S 0.00010 0.00022 0.00047 -0.00028 -0.00029 67 2PX 0.00083 0.00070 -0.00005 0.00097 0.00034 68 2PY 0.00088 0.00024 -0.00086 -0.00046 0.00121 69 2PZ -0.00015 -0.00057 -0.00071 -0.00033 0.00031 70 3S 0.00093 -0.00096 0.00221 -0.00136 -0.00108 71 3PX 0.00020 -0.00005 0.00072 0.00043 0.00008 72 3PY 0.00101 -0.00015 -0.00041 -0.00034 0.00099 73 3PZ -0.00032 -0.00046 0.00078 -0.00056 0.00042 74 4XX 0.00006 -0.00002 -0.00029 0.00003 0.00020 75 4YY -0.00003 -0.00001 0.00013 -0.00004 -0.00006 76 4ZZ -0.00002 0.00007 0.00008 0.00005 -0.00001 77 4XY 0.00014 0.00017 -0.00015 0.00000 0.00031 78 4XZ -0.00002 -0.00004 0.00013 0.00003 -0.00013 79 4YZ -0.00013 -0.00016 0.00022 0.00001 -0.00034 80 8 H 1S -0.00057 -0.00013 0.00142 0.00012 -0.00138 81 2S -0.00071 -0.00027 0.00157 0.00021 -0.00097 82 9 C 1S 0.00017 -0.00029 -0.00024 0.00045 0.00083 83 2S -0.00047 0.00015 0.00056 -0.00114 -0.00128 84 2PX 0.00345 0.00343 -0.00302 0.00059 0.00508 85 2PY -0.00086 0.00003 0.00034 -0.00017 -0.00133 86 2PZ -0.00175 -0.00311 0.00277 0.00061 -0.00437 87 3S -0.00245 0.00025 0.00121 -0.00040 -0.00315 88 3PX 0.00216 0.00244 -0.00255 0.00059 0.00334 89 3PY 0.00022 -0.00100 0.00149 -0.00078 -0.00135 90 3PZ -0.00156 -0.00163 0.00155 0.00043 -0.00421 91 4XX -0.00015 -0.00028 0.00010 0.00012 -0.00009 92 4YY 0.00011 0.00002 0.00000 -0.00007 0.00002 93 4ZZ 0.00007 0.00021 -0.00012 0.00003 0.00005 94 4XY -0.00003 0.00003 -0.00007 0.00003 0.00003 95 4XZ 0.00016 0.00017 -0.00011 -0.00004 0.00013 96 4YZ 0.00008 -0.00003 0.00002 0.00008 0.00003 97 10 H 1S -0.00003 0.00133 -0.00069 -0.00089 0.00039 98 2S 0.00040 0.00200 -0.00194 -0.00025 0.00107 99 11 H 1S 0.00782 -0.00248 0.00410 -0.00314 0.00324 100 2S 0.00862 -0.00300 0.00227 -0.00472 0.00246 101 12 H 1S -0.00130 -0.00074 0.00159 -0.00027 0.00095 102 2S -0.00121 -0.00173 0.00224 -0.00049 0.00047 103 13 C 1S 0.00075 -0.00151 0.00087 -0.00071 0.00020 104 2S -0.00153 0.00288 -0.00183 0.00155 -0.00059 105 2PX 0.00128 -0.00379 0.00115 -0.00123 -0.00008 106 2PY -0.00122 0.00201 -0.00249 0.00119 0.00027 107 2PZ 0.00369 -0.00715 0.00425 -0.00609 0.00040 108 3S -0.00398 0.00338 -0.00243 0.00262 -0.00291 109 3PX 0.00061 -0.00175 0.00045 -0.00052 -0.00004 110 3PY 0.00005 0.00091 -0.00187 0.00024 -0.00020 111 3PZ 0.00167 -0.00436 0.00299 -0.00300 0.00075 112 4XX 0.00007 -0.00014 0.00008 -0.00013 0.00011 113 4YY 0.00035 -0.00005 0.00001 -0.00018 0.00009 114 4ZZ -0.00034 0.00003 0.00009 0.00023 -0.00004 115 4XY -0.00001 -0.00014 0.00001 -0.00004 -0.00002 116 4XZ -0.00009 0.00019 0.00002 0.00025 0.00032 117 4YZ -0.00012 -0.00018 0.00008 -0.00012 -0.00006 118 14 H 1S 0.00034 -0.00159 0.00033 -0.00071 0.00078 119 2S 0.00082 -0.00109 0.00077 -0.00077 0.00269 120 15 H 1S -0.00021 -0.00072 0.00055 -0.00140 -0.00080 121 2S -0.00024 -0.00163 0.00130 -0.00157 -0.00161 122 16 C 1S -0.00022 -0.00037 -0.00004 0.00011 -0.00025 123 2S 0.00041 0.00057 0.00034 -0.00023 0.00077 124 2PX 0.00062 -0.00081 0.00021 -0.00007 -0.00113 125 2PY 0.00187 -0.00044 0.00037 -0.00072 -0.00087 126 2PZ 0.00049 -0.00075 -0.00148 0.00007 -0.00026 127 3S 0.00204 0.00174 -0.00004 -0.00077 0.00318 128 3PX -0.00005 -0.00035 0.00004 0.00016 -0.00059 129 3PY 0.00212 -0.00059 0.00041 -0.00101 -0.00072 130 3PZ 0.00055 -0.00067 -0.00152 -0.00003 -0.00044 131 4XX 0.00001 -0.00005 0.00002 0.00003 -0.00019 132 4YY -0.00009 0.00000 0.00010 0.00001 0.00001 133 4ZZ 0.00003 0.00004 -0.00020 -0.00001 0.00010 134 4XY -0.00002 -0.00009 0.00008 -0.00002 0.00000 135 4XZ 0.00005 -0.00005 0.00009 0.00004 -0.00036 136 4YZ 0.00008 -0.00019 0.00027 -0.00019 0.00005 137 17 H 1S 0.00014 -0.00007 -0.00021 0.00034 -0.00121 138 2S 0.00002 -0.00013 -0.00003 0.00057 -0.00300 139 18 H 1S -0.00032 0.00065 -0.00137 0.00029 0.00142 140 2S -0.00067 0.00068 -0.00145 0.00047 0.00124 141 19 O 1S -0.00008 -0.00013 0.00004 -0.00008 -0.00026 142 2S 0.00020 0.00050 -0.00010 0.00009 0.00043 143 2PX -0.00213 -0.00294 0.00182 -0.00038 -0.00284 144 2PY -0.00038 -0.00045 0.00005 0.00050 0.00038 145 2PZ 0.00121 0.00256 -0.00135 -0.00024 0.00247 146 3S 0.00033 0.00020 -0.00029 0.00009 0.00175 147 3PX -0.00170 -0.00220 0.00160 -0.00014 -0.00270 148 3PY -0.00032 -0.00024 -0.00005 0.00039 0.00017 149 3PZ 0.00125 0.00236 -0.00130 -0.00010 0.00217 150 4XX -0.00007 -0.00004 0.00010 0.00000 -0.00019 151 4YY 0.00003 0.00003 0.00003 -0.00002 -0.00004 152 4ZZ 0.00000 0.00006 -0.00006 0.00002 0.00009 153 4XY 0.00008 0.00010 -0.00006 0.00001 0.00010 154 4XZ 0.00001 0.00004 -0.00002 -0.00003 0.00003 155 4YZ 0.00001 -0.00008 0.00002 0.00000 -0.00002 156 20 O 1S -0.00004 -0.00001 0.00015 -0.00005 -0.00001 157 2S 0.00002 -0.00013 -0.00016 0.00009 -0.00012 158 2PX -0.00054 -0.00076 -0.00014 -0.00057 0.00042 159 2PY -0.00028 -0.00034 0.00009 0.00037 -0.00015 160 2PZ 0.00036 0.00076 0.00041 -0.00006 0.00012 161 3S 0.00028 0.00054 -0.00179 0.00028 0.00064 162 3PX -0.00044 -0.00061 0.00022 -0.00049 0.00019 163 3PY -0.00023 -0.00007 -0.00013 0.00034 -0.00002 164 3PZ 0.00026 0.00055 0.00062 0.00004 -0.00006 165 4XX -0.00002 -0.00001 0.00006 -0.00002 -0.00003 166 4YY -0.00002 -0.00005 0.00008 0.00000 -0.00005 167 4ZZ -0.00003 -0.00004 0.00008 0.00001 -0.00009 168 4XY -0.00004 -0.00003 0.00002 -0.00002 0.00002 169 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00002 170 4YZ -0.00003 0.00000 0.00006 -0.00001 -0.00006 171 21 C 1S -0.00002 -0.00006 -0.00009 0.00010 0.00010 172 2S -0.00018 0.00000 0.00022 -0.00013 -0.00032 173 2PX 0.00036 0.00026 -0.00020 0.00030 0.00046 174 2PY 0.00003 0.00019 0.00000 -0.00033 -0.00039 175 2PZ 0.00007 0.00005 -0.00030 0.00018 0.00025 176 3S -0.00020 -0.00018 0.00025 -0.00025 -0.00045 177 3PX -0.00005 0.00008 -0.00009 0.00015 0.00010 178 3PY -0.00008 -0.00003 -0.00002 -0.00011 -0.00014 179 3PZ 0.00031 0.00070 -0.00040 0.00019 0.00055 180 4XX 0.00011 0.00015 -0.00005 0.00004 0.00009 181 4YY -0.00004 -0.00002 0.00002 -0.00004 -0.00001 182 4ZZ -0.00006 -0.00011 0.00002 0.00001 -0.00008 183 4XY -0.00005 -0.00009 0.00006 0.00003 -0.00010 184 4XZ 0.00000 -0.00002 -0.00001 -0.00001 0.00000 185 4YZ 0.00004 0.00005 -0.00007 0.00001 0.00014 186 22 H 1S 0.00045 0.00057 -0.00019 0.00017 0.00046 187 2S 0.00082 0.00101 -0.00050 0.00026 0.00098 188 23 H 1S -0.00022 -0.00044 0.00008 0.00002 -0.00032 189 2S -0.00054 -0.00122 0.00036 -0.00003 -0.00076 61 62 63 64 65 61 5 H 1S 0.21682 62 2S 0.17849 0.17043 63 6 H 1S -0.02224 -0.02621 0.21682 64 2S -0.02621 -0.03351 0.17849 0.17042 65 7 C 1S -0.00034 -0.00222 -0.00030 0.00031 2.05308 66 2S 0.00040 0.00164 0.00056 -0.00026 -0.06287 67 2PX -0.00756 -0.02108 -0.00192 0.00126 0.01220 68 2PY -0.00083 -0.00701 -0.00092 -0.00429 -0.00374 69 2PZ 0.01010 0.01368 0.00190 0.00148 0.01530 70 3S 0.00523 0.01391 -0.00211 -0.00605 -0.18258 71 3PX -0.00206 -0.00775 -0.00391 -0.00368 0.01805 72 3PY 0.00344 0.00057 -0.00241 -0.00363 -0.00865 73 3PZ 0.01568 0.02347 -0.00309 -0.00690 -0.00182 74 4XX 0.00007 -0.00017 0.00003 0.00034 -0.01179 75 4YY 0.00001 0.00004 -0.00020 -0.00051 -0.01784 76 4ZZ 0.00025 0.00048 -0.00010 -0.00019 -0.01475 77 4XY -0.00012 0.00029 -0.00054 -0.00129 -0.00063 78 4XZ 0.00008 -0.00075 0.00001 0.00042 -0.00317 79 4YZ -0.00016 0.00007 0.00061 0.00104 -0.00409 80 8 H 1S -0.00184 0.00092 0.00079 0.00200 -0.06852 81 2S 0.00542 0.00664 -0.00055 0.00026 -0.02081 82 9 C 1S -0.00030 0.00031 -0.00034 -0.00222 0.01946 83 2S 0.00056 -0.00025 0.00040 0.00164 -0.04185 84 2PX -0.00191 0.00124 -0.00755 -0.02104 0.01190 85 2PY 0.00091 0.00427 0.00082 0.00701 0.07993 86 2PZ 0.00189 0.00151 0.01009 0.01365 -0.00827 87 3S -0.00208 -0.00600 0.00526 0.01393 0.00445 88 3PX -0.00391 -0.00369 -0.00205 -0.00772 0.00318 89 3PY 0.00239 0.00362 -0.00349 -0.00064 -0.00221 90 3PZ -0.00308 -0.00687 0.01568 0.02343 -0.00318 91 4XX 0.00003 0.00034 0.00007 -0.00018 0.00334 92 4YY -0.00020 -0.00051 0.00001 0.00004 -0.00650 93 4ZZ -0.00010 -0.00020 0.00025 0.00049 0.00324 94 4XY 0.00054 0.00129 0.00012 -0.00029 -0.00006 95 4XZ 0.00001 0.00042 0.00008 -0.00075 0.00133 96 4YZ -0.00061 -0.00104 0.00016 -0.00007 -0.00094 97 10 H 1S 0.00080 0.00200 -0.00184 0.00094 0.01584 98 2S -0.00053 0.00026 0.00544 0.00668 0.02041 99 11 H 1S -0.00965 -0.01855 -0.02200 -0.02601 -0.00212 100 2S -0.01979 -0.02646 -0.02787 -0.03418 -0.00398 101 12 H 1S -0.02201 -0.02601 -0.00965 -0.01855 0.00502 102 2S -0.02787 -0.03418 -0.01980 -0.02648 0.00457 103 13 C 1S -0.00079 -0.00011 -0.00687 -0.00863 -0.00163 104 2S 0.00112 -0.00107 0.01513 0.02058 0.00392 105 2PX 0.00022 0.00400 -0.00998 -0.02459 -0.00048 106 2PY -0.00117 -0.00091 0.01084 0.01645 -0.00147 107 2PZ -0.00254 0.00657 -0.03279 -0.06470 -0.00540 108 3S 0.00318 -0.00161 0.04074 0.04799 0.00604 109 3PX 0.00142 0.00408 -0.00348 -0.01051 -0.00258 110 3PY 0.00077 0.00134 0.01165 0.01456 0.00138 111 3PZ -0.00106 0.00478 -0.02867 -0.04379 -0.00199 112 4XX 0.00043 0.00114 -0.00124 -0.00279 -0.00022 113 4YY -0.00012 -0.00042 0.00002 -0.00024 0.00000 114 4ZZ 0.00021 0.00010 -0.00009 0.00105 0.00015 115 4XY 0.00015 0.00064 -0.00036 -0.00086 0.00010 116 4XZ 0.00059 0.00126 -0.00153 -0.00195 0.00016 117 4YZ 0.00111 0.00261 -0.00076 -0.00189 -0.00021 118 14 H 1S 0.00338 0.01027 -0.00882 -0.02250 -0.00033 119 2S 0.00714 0.01759 -0.02194 -0.03843 -0.00255 120 15 H 1S -0.00048 0.00121 -0.00046 -0.00398 -0.00112 121 2S 0.00040 0.00205 -0.00035 -0.00264 -0.00330 122 16 C 1S -0.00687 -0.00863 -0.00079 -0.00011 -0.00166 123 2S 0.01513 0.02059 0.00112 -0.00107 0.00185 124 2PX -0.01001 -0.02465 0.00022 0.00400 0.00288 125 2PY -0.01077 -0.01631 0.00117 0.00089 0.00055 126 2PZ -0.03281 -0.06473 -0.00254 0.00657 -0.00237 127 3S 0.04075 0.04802 0.00321 -0.00157 0.00334 128 3PX -0.00351 -0.01056 0.00141 0.00407 0.00584 129 3PY -0.01160 -0.01448 -0.00077 -0.00135 0.00265 130 3PZ -0.02869 -0.04381 -0.00107 0.00476 -0.00412 131 4XX -0.00124 -0.00279 0.00043 0.00114 -0.00046 132 4YY 0.00002 -0.00025 -0.00012 -0.00041 -0.00003 133 4ZZ -0.00009 0.00106 0.00020 0.00009 -0.00090 134 4XY 0.00036 0.00087 -0.00015 -0.00064 -0.00010 135 4XZ -0.00153 -0.00195 0.00059 0.00126 0.00080 136 4YZ 0.00076 0.00189 -0.00111 -0.00261 0.00001 137 17 H 1S -0.00882 -0.02251 0.00338 0.01026 0.00244 138 2S -0.02194 -0.03844 0.00713 0.01757 0.00265 139 18 H 1S -0.00047 -0.00399 -0.00048 0.00122 -0.00310 140 2S -0.00036 -0.00265 0.00041 0.00206 -0.00277 141 19 O 1S -0.00015 -0.00104 0.00024 0.00191 -0.00170 142 2S 0.00015 0.00263 0.00002 -0.00376 0.00688 143 2PX 0.00083 -0.00145 0.00440 0.01269 -0.01129 144 2PY -0.00005 -0.00519 0.00049 0.00301 -0.02311 145 2PZ -0.00272 -0.00706 -0.00586 -0.00489 0.00024 146 3S 0.00296 0.00655 -0.00454 -0.01267 -0.00349 147 3PX -0.00003 -0.00193 0.00540 0.01233 -0.00844 148 3PY -0.00046 -0.00418 0.00130 0.00351 -0.01444 149 3PZ -0.00220 -0.00522 -0.00405 -0.00431 0.00112 150 4XX -0.00008 -0.00026 0.00036 0.00082 0.00025 151 4YY -0.00016 0.00006 -0.00004 0.00000 0.00137 152 4ZZ 0.00005 0.00021 -0.00013 -0.00012 0.00094 153 4XY 0.00012 0.00024 -0.00021 -0.00069 -0.00075 154 4XZ 0.00005 0.00016 -0.00015 -0.00027 0.00001 155 4YZ -0.00001 0.00006 -0.00002 -0.00027 -0.00085 156 20 O 1S 0.00024 0.00191 -0.00015 -0.00104 0.00440 157 2S 0.00002 -0.00375 0.00015 0.00263 -0.00853 158 2PX 0.00441 0.01271 0.00084 -0.00145 0.05346 159 2PY -0.00049 -0.00301 0.00005 0.00520 -0.02658 160 2PZ -0.00586 -0.00495 -0.00272 -0.00703 0.03343 161 3S -0.00453 -0.01267 0.00296 0.00654 0.01974 162 3PX 0.00541 0.01235 -0.00003 -0.00193 0.02331 163 3PY -0.00129 -0.00351 0.00046 0.00419 -0.01936 164 3PZ -0.00405 -0.00435 -0.00220 -0.00520 0.01436 165 4XX 0.00036 0.00082 -0.00008 -0.00026 -0.00354 166 4YY -0.00004 0.00000 -0.00016 0.00006 -0.00155 167 4ZZ -0.00013 -0.00012 0.00005 0.00021 -0.00134 168 4XY 0.00021 0.00069 -0.00012 -0.00024 0.00431 169 4XZ -0.00015 -0.00027 0.00005 0.00016 -0.00484 170 4YZ 0.00002 0.00027 0.00001 -0.00006 0.00279 171 21 C 1S 0.00004 -0.00022 0.00004 -0.00022 -0.00286 172 2S 0.00037 0.00171 0.00037 0.00171 0.00551 173 2PX 0.00002 -0.00242 0.00002 -0.00242 -0.01075 174 2PY -0.00032 -0.00175 0.00032 0.00175 -0.00154 175 2PZ 0.00137 0.00097 0.00137 0.00096 -0.00789 176 3S -0.00012 0.00158 -0.00012 0.00158 0.00917 177 3PX 0.00160 0.00109 0.00161 0.00108 -0.00767 178 3PY 0.00012 -0.00132 -0.00012 0.00132 -0.00141 179 3PZ 0.00007 -0.00066 0.00007 -0.00065 -0.00600 180 4XX -0.00018 -0.00047 -0.00018 -0.00047 -0.00117 181 4YY -0.00003 0.00007 -0.00003 0.00007 0.00193 182 4ZZ 0.00037 0.00052 0.00036 0.00052 -0.00105 183 4XY -0.00020 -0.00056 0.00020 0.00055 -0.00082 184 4XZ 0.00001 0.00006 0.00001 0.00006 0.00009 185 4YZ 0.00022 0.00023 -0.00022 -0.00023 -0.00005 186 22 H 1S -0.00109 -0.00269 -0.00109 -0.00269 -0.00384 187 2S -0.00264 -0.00527 -0.00264 -0.00525 -0.00333 188 23 H 1S 0.00144 0.00213 0.00144 0.00212 -0.00336 189 2S 0.00222 0.00311 0.00222 0.00309 -0.00355 66 67 68 69 70 66 2S 0.33272 67 2PX -0.01740 0.34246 68 2PY 0.01188 0.03441 0.42487 69 2PZ -0.02933 -0.02630 0.03332 0.38148 70 3S 0.28148 -0.10220 -0.01667 -0.01920 0.32931 71 3PX -0.03505 0.16261 0.02866 -0.07937 -0.06613 72 3PY 0.00452 0.04641 0.11586 -0.01848 0.00401 73 3PZ -0.01478 -0.08400 -0.00917 0.17270 0.02102 74 4XX -0.01278 0.01049 -0.00660 0.01240 -0.01157 75 4YY 0.00091 -0.00640 0.01080 -0.00727 0.00188 76 4ZZ -0.00576 -0.00132 -0.01203 -0.00265 -0.00442 77 4XY 0.00128 -0.00334 0.00293 -0.01004 0.00206 78 4XZ 0.00736 0.01276 -0.00827 0.00498 0.00172 79 4YZ 0.00842 -0.01119 -0.00855 -0.01037 0.01345 80 8 H 1S 0.13601 -0.06413 -0.17703 -0.18658 0.14124 81 2S 0.04576 -0.03234 -0.14019 -0.16014 0.05177 82 9 C 1S -0.04185 0.01189 -0.07990 -0.00846 0.00448 83 2S 0.07829 -0.02251 0.16552 0.01283 0.03067 84 2PX -0.02252 0.13933 0.01330 -0.08231 -0.06023 85 2PY -0.16557 -0.01332 -0.31504 0.03412 -0.13738 86 2PZ 0.01245 -0.08233 -0.03491 0.11033 0.06680 87 3S 0.03069 -0.06030 0.13723 0.06719 -0.02457 88 3PX -0.00209 0.07699 0.01202 -0.03715 -0.02886 89 3PY -0.01580 -0.02452 -0.09668 0.01992 0.01940 90 3PZ 0.01450 -0.05484 -0.03566 0.07880 0.04035 91 4XX -0.00792 0.00043 -0.01281 -0.00105 -0.00497 92 4YY 0.01154 0.00054 0.00793 0.00121 0.01063 93 4ZZ -0.00763 0.00158 -0.01034 -0.00330 -0.00808 94 4XY 0.00035 -0.01189 -0.00434 0.00404 0.00621 95 4XZ -0.00298 0.00037 -0.00383 -0.00036 -0.00369 96 4YZ 0.00187 0.00492 -0.00027 -0.01424 0.00376 97 10 H 1S -0.03400 0.00133 -0.04276 0.00682 -0.06447 98 2S -0.03839 0.01781 -0.06078 0.01598 -0.06540 99 11 H 1S 0.00348 0.00407 0.01148 -0.00399 0.02478 100 2S 0.00650 -0.00507 0.02198 0.00624 0.03432 101 12 H 1S -0.00905 0.01923 0.01718 -0.00410 -0.03393 102 2S -0.00597 0.02956 0.02376 -0.01469 -0.03723 103 13 C 1S 0.00283 -0.00761 0.00024 0.00723 0.00803 104 2S -0.00515 0.01592 0.00165 -0.01448 -0.02609 105 2PX 0.00013 -0.00894 -0.00325 0.00566 0.00694 106 2PY 0.00170 -0.01075 -0.00474 0.00871 0.00608 107 2PZ 0.00695 -0.02401 0.00200 0.01937 0.05484 108 3S -0.01059 0.04484 -0.01359 -0.03686 -0.05201 109 3PX 0.00155 -0.01676 -0.00260 0.00562 0.00688 110 3PY -0.00209 -0.00887 -0.00199 0.01048 0.00397 111 3PZ 0.00236 -0.02027 0.00122 0.01456 0.02702 112 4XX 0.00045 -0.00135 0.00025 0.00121 0.00190 113 4YY 0.00000 0.00089 0.00114 -0.00078 0.00052 114 4ZZ -0.00013 -0.00055 -0.00130 0.00068 -0.00067 115 4XY 0.00001 -0.00051 -0.00052 0.00031 0.00005 116 4XZ -0.00013 0.00111 0.00047 -0.00095 -0.00172 117 4YZ -0.00011 -0.00047 -0.00036 0.00016 0.00187 118 14 H 1S 0.00049 -0.00532 -0.00054 0.00393 0.00628 119 2S 0.00508 -0.00057 0.00826 0.00387 0.01510 120 15 H 1S 0.00057 -0.00434 -0.00213 0.00274 0.01572 121 2S 0.00323 -0.01806 -0.00696 0.01133 0.02842 122 16 C 1S 0.00244 -0.00587 -0.00086 0.00609 0.00489 123 2S -0.00648 0.01460 0.00283 -0.01913 0.00006 124 2PX -0.00760 0.01482 0.00314 -0.01324 -0.00755 125 2PY 0.00139 0.00246 0.00404 0.00215 -0.01115 126 2PZ 0.01264 -0.02120 0.00084 0.02400 -0.01943 127 3S -0.00885 0.01012 -0.00577 -0.00603 0.00953 128 3PX -0.00586 0.01370 0.00729 0.00551 -0.00582 129 3PY -0.00095 -0.00638 0.00529 0.00772 -0.00069 130 3PZ 0.00854 -0.00665 0.00231 0.01771 -0.00382 131 4XX 0.00059 0.00160 -0.00001 -0.00172 -0.00020 132 4YY -0.00036 0.00259 0.00098 -0.00268 -0.00232 133 4ZZ 0.00062 -0.00546 -0.00142 0.00478 0.00271 134 4XY 0.00040 -0.00005 0.00009 0.00000 0.00039 135 4XZ -0.00173 0.00600 0.00092 -0.00695 -0.00120 136 4YZ -0.00028 0.00085 0.00031 -0.00091 0.00146 137 17 H 1S -0.00534 0.01913 0.00272 -0.02192 -0.00921 138 2S -0.00611 0.01970 0.00522 -0.04722 -0.01812 139 18 H 1S 0.00857 -0.02860 -0.00461 0.02872 0.00054 140 2S 0.01114 -0.05415 -0.00821 0.05644 0.00651 141 19 O 1S 0.00532 0.00451 0.00146 0.00849 -0.02093 142 2S -0.01585 -0.01402 -0.01565 -0.01512 0.04335 143 2PX 0.02511 -0.06111 0.03315 0.03710 0.05124 144 2PY 0.05555 0.02366 0.05512 0.01524 0.12318 145 2PZ 0.00161 0.03612 0.04732 -0.04989 -0.01926 146 3S -0.00640 -0.01625 0.02774 -0.06710 0.07285 147 3PX 0.01943 -0.05373 0.01918 0.04044 0.04120 148 3PY 0.03835 0.01762 0.03840 0.01593 0.08176 149 3PZ -0.00081 0.03430 0.03689 -0.04192 -0.01970 150 4XX -0.00003 -0.00308 -0.00381 0.00442 0.00100 151 4YY -0.00222 -0.00103 -0.00243 0.00137 -0.00652 152 4ZZ -0.00098 0.00183 -0.00240 0.00014 -0.00173 153 4XY 0.00160 0.00269 0.00545 -0.00043 -0.00092 154 4XZ 0.00002 0.00105 0.00123 0.00015 -0.00037 155 4YZ 0.00185 0.00176 0.00417 0.00010 0.00063 156 20 O 1S -0.00607 -0.02847 0.00714 -0.02255 0.03804 157 2S 0.00925 0.06320 -0.02715 0.05291 -0.09414 158 2PX -0.11536 -0.17414 0.10211 -0.17482 -0.03573 159 2PY 0.05430 0.10066 -0.03230 0.06927 0.06634 160 2PZ -0.06341 -0.17948 0.06474 -0.08379 -0.06662 161 3S -0.03002 0.06687 0.04141 0.04158 -0.16166 162 3PX -0.05691 -0.11100 0.05505 -0.08183 -0.00100 163 3PY 0.04013 0.07248 -0.02503 0.05189 0.04609 164 3PZ -0.02653 -0.08923 0.03623 -0.05842 -0.03824 165 4XX 0.00549 -0.00643 -0.00751 0.00692 0.00723 166 4YY 0.00156 0.00413 -0.00065 0.00358 0.00303 167 4ZZ 0.00110 0.00186 -0.00511 -0.00887 0.00320 168 4XY -0.00855 -0.00882 -0.00297 -0.00990 -0.00472 169 4XZ 0.00792 0.00430 -0.00346 -0.00100 0.00513 170 4YZ -0.00509 -0.01113 -0.00356 -0.00223 -0.00372 171 21 C 1S 0.00527 0.00857 0.00962 0.00326 0.00621 172 2S -0.01465 -0.02218 -0.03010 -0.00701 -0.00847 173 2PX 0.02712 0.02420 0.01861 0.02249 0.03894 174 2PY 0.00324 0.03584 -0.01889 0.03846 -0.01686 175 2PZ 0.01968 0.03158 0.01820 0.00451 0.03285 176 3S -0.01113 -0.03640 -0.04921 -0.01056 0.00492 177 3PX 0.01352 0.01043 0.01852 0.01604 0.01859 178 3PY 0.00368 0.03141 -0.00052 0.03306 -0.00776 179 3PZ 0.01157 0.02423 0.01696 -0.00488 0.00392 180 4XX 0.00291 0.00674 -0.00177 0.00522 -0.00077 181 4YY -0.00431 -0.00949 0.00462 -0.00668 -0.00356 182 4ZZ 0.00196 0.00518 -0.00182 0.00335 0.00368 183 4XY 0.00192 0.00033 0.00096 0.00273 0.00093 184 4XZ 0.00007 0.00371 0.00017 0.00218 -0.00219 185 4YZ 0.00006 0.00360 0.00214 -0.00097 0.00003 186 22 H 1S 0.01012 0.01753 -0.00517 0.01064 0.00618 187 2S 0.01011 0.03700 0.00499 -0.00067 -0.00750 188 23 H 1S 0.00713 0.01369 -0.00475 0.00979 0.02136 189 2S 0.00662 0.01014 -0.00003 0.02426 0.02865 71 72 73 74 75 71 3PX 0.10164 72 3PY 0.02841 0.05235 73 3PZ -0.06440 -0.02391 0.10255 74 4XX 0.00265 -0.00137 0.00385 0.00284 75 4YY -0.00013 0.00109 -0.00150 -0.00092 0.00121 76 4ZZ -0.00103 -0.00183 -0.00151 -0.00043 -0.00023 77 4XY -0.00044 0.00252 -0.00360 -0.00064 0.00014 78 4XZ 0.00273 -0.00090 -0.00124 0.00026 -0.00074 79 4YZ -0.00365 -0.00194 -0.00119 -0.00069 0.00015 80 8 H 1S -0.01567 -0.03918 -0.06368 -0.01053 0.00070 81 2S 0.00638 -0.02546 -0.05872 -0.00784 0.00040 82 9 C 1S 0.00320 0.00225 -0.00319 0.00334 -0.00650 83 2S -0.00213 0.01571 0.01456 -0.00791 0.01154 84 2PX 0.07701 0.02453 -0.05480 0.00044 0.00054 85 2PY -0.01200 -0.09664 0.03536 0.01281 -0.00791 86 2PZ -0.03717 -0.02020 0.07884 -0.00102 0.00115 87 3S -0.02897 -0.01954 0.04042 -0.00498 0.01065 88 3PX 0.03155 0.01680 -0.03472 0.00091 -0.00165 89 3PY -0.01676 -0.02383 0.02157 0.00322 -0.00294 90 3PZ -0.03475 -0.02165 0.04847 0.00048 -0.00087 91 4XX 0.00092 -0.00321 0.00048 0.00057 -0.00030 92 4YY -0.00167 0.00294 -0.00085 -0.00030 -0.00002 93 4ZZ 0.00174 -0.00223 -0.00154 0.00023 -0.00030 94 4XY -0.00660 -0.00174 0.00466 -0.00013 0.00011 95 4XZ 0.00085 -0.00145 0.00129 0.00003 0.00020 96 4YZ 0.00513 0.00335 -0.00743 -0.00053 0.00017 97 10 H 1S -0.00542 -0.02859 0.00461 0.00320 0.00012 98 2S -0.00317 -0.02281 0.00249 0.00455 -0.00303 99 11 H 1S 0.00357 0.01369 -0.00177 -0.00019 0.00019 100 2S -0.00294 0.01742 0.00607 0.00019 0.00012 101 12 H 1S 0.01560 -0.00669 -0.00780 0.00019 0.00147 102 2S 0.02074 -0.00650 -0.01655 -0.00124 0.00224 103 13 C 1S -0.00444 -0.00039 0.00572 0.00002 -0.00009 104 2S 0.00682 -0.00280 -0.01613 0.00012 0.00009 105 2PX -0.01386 -0.00972 0.00703 -0.00015 -0.00035 106 2PY -0.01447 -0.00611 0.00185 0.00063 -0.00079 107 2PZ -0.00771 0.01259 0.02838 -0.00043 0.00066 108 3S 0.02570 -0.00852 -0.03318 -0.00071 0.00020 109 3PX -0.01264 -0.00651 0.00749 -0.00061 0.00016 110 3PY -0.00946 -0.00033 0.00449 0.00059 -0.00068 111 3PZ -0.00774 0.00280 0.01808 -0.00042 0.00073 112 4XX -0.00126 -0.00021 0.00144 0.00000 0.00000 113 4YY 0.00072 0.00113 -0.00035 0.00007 -0.00001 114 4ZZ 0.00002 -0.00072 0.00002 0.00004 0.00000 115 4XY -0.00098 -0.00058 0.00032 -0.00006 -0.00001 116 4XZ -0.00035 -0.00062 -0.00074 0.00007 -0.00007 117 4YZ 0.00063 0.00080 0.00096 0.00001 -0.00002 118 14 H 1S -0.01090 -0.00530 0.00524 0.00014 -0.00033 119 2S -0.00993 0.00192 0.00596 0.00087 -0.00083 120 15 H 1S 0.00495 0.00757 0.00473 -0.00011 0.00037 121 2S 0.00009 0.00560 0.01316 -0.00025 0.00040 122 16 C 1S -0.00519 -0.00185 0.00683 -0.00059 0.00007 123 2S 0.01675 0.01205 -0.00827 0.00046 -0.00044 124 2PX 0.02351 0.00653 -0.01180 0.00114 -0.00011 125 2PY 0.00144 -0.00009 -0.00045 -0.00007 0.00061 126 2PZ -0.03710 -0.02653 0.00348 0.00039 0.00112 127 3S 0.00933 0.01674 0.00293 0.00243 -0.00193 128 3PX 0.01286 0.00518 -0.00183 0.00189 -0.00060 129 3PY -0.00418 0.00203 0.00396 -0.00122 0.00044 130 3PZ -0.01575 -0.01226 0.00422 0.00314 -0.00011 131 4XX 0.00070 -0.00026 -0.00158 -0.00016 0.00005 132 4YY 0.00185 0.00005 -0.00194 -0.00008 0.00012 133 4ZZ -0.00364 -0.00076 0.00350 0.00028 -0.00012 134 4XY -0.00076 -0.00047 0.00019 -0.00009 0.00002 135 4XZ 0.00547 0.00194 -0.00418 -0.00013 0.00005 136 4YZ 0.00163 0.00107 0.00018 -0.00011 0.00004 137 17 H 1S 0.01937 0.00550 -0.01791 -0.00026 0.00007 138 2S 0.02285 0.00425 -0.03312 -0.00473 0.00179 139 18 H 1S -0.03476 -0.01502 0.01563 0.00072 -0.00016 140 2S -0.05280 -0.02262 0.03268 0.00059 -0.00023 141 19 O 1S -0.00014 -0.01010 -0.00034 0.00008 -0.00110 142 2S -0.00050 0.01707 0.00565 0.00015 0.00171 143 2PX -0.05258 -0.00476 0.01410 0.00182 -0.00287 144 2PY -0.01702 0.06511 -0.02401 0.00105 -0.00509 145 2PZ 0.03400 0.03697 -0.04138 -0.00139 -0.00216 146 3S 0.00583 0.05144 -0.02520 -0.00281 0.00275 147 3PX -0.04438 -0.00785 0.01921 0.00099 -0.00135 148 3PY -0.01215 0.04290 -0.01367 0.00126 -0.00388 149 3PZ 0.02811 0.02802 -0.03338 -0.00098 -0.00100 150 4XX -0.00154 -0.00211 0.00297 -0.00008 0.00010 151 4YY 0.00010 -0.00345 0.00205 0.00013 0.00005 152 4ZZ 0.00020 -0.00135 -0.00035 0.00032 -0.00010 153 4XY 0.00255 0.00147 -0.00006 -0.00033 0.00039 154 4XZ 0.00089 -0.00015 0.00045 -0.00004 0.00026 155 4YZ 0.00064 0.00049 0.00008 -0.00012 0.00028 156 20 O 1S 0.00245 0.01031 0.01025 -0.00380 0.00174 157 2S -0.01028 -0.02198 -0.02385 0.00965 -0.00384 158 2PX -0.03094 0.01260 -0.03234 0.00928 0.00790 159 2PY -0.00305 0.04636 0.00309 0.01154 -0.01639 160 2PZ -0.07831 0.02626 -0.03393 -0.02942 0.00703 161 3S -0.00496 -0.00941 -0.04392 0.00848 -0.00070 162 3PX -0.02337 0.00020 -0.00300 0.00802 0.00473 163 3PY -0.00131 0.02971 0.00276 0.00763 -0.01100 164 3PZ -0.03828 0.01836 -0.02961 -0.02053 0.00449 165 4XX -0.00463 -0.00315 0.00481 -0.00042 -0.00005 166 4YY -0.00023 0.00240 0.00102 0.00064 -0.00084 167 4ZZ 0.00317 -0.00102 -0.00317 -0.00002 0.00015 168 4XY -0.00136 -0.00194 -0.00193 0.00042 0.00031 169 4XZ 0.00078 -0.00074 -0.00172 0.00010 -0.00016 170 4YZ -0.00503 -0.00150 0.00019 -0.00104 0.00020 171 21 C 1S 0.00552 0.00655 0.00075 -0.00034 0.00082 172 2S -0.01060 -0.01475 0.00349 0.00101 -0.00207 173 2PX 0.01582 0.00207 0.00872 -0.00386 0.00328 174 2PY 0.03000 -0.02938 0.02475 -0.00007 0.00248 175 2PZ 0.02377 0.00000 -0.00318 -0.00212 0.00264 176 3S -0.01257 -0.02170 0.00913 -0.00068 -0.00156 177 3PX 0.00433 0.00227 0.00599 -0.00004 0.00139 178 3PY 0.01062 -0.00458 0.00935 0.00196 -0.00098 179 3PZ 0.01438 0.00796 -0.01066 -0.00337 0.00123 180 4XX 0.00230 0.00068 0.00102 -0.00065 -0.00013 181 4YY -0.00419 0.00168 -0.00291 -0.00010 0.00016 182 4ZZ 0.00238 -0.00183 0.00200 0.00093 -0.00007 183 4XY -0.00329 0.00219 -0.00140 -0.00014 -0.00051 184 4XZ 0.00069 0.00038 0.00041 0.00060 -0.00030 185 4YZ 0.00070 0.00251 -0.00199 0.00100 -0.00047 186 22 H 1S 0.00875 -0.00013 0.00250 -0.00343 0.00043 187 2S 0.01893 0.01027 -0.01069 -0.00560 0.00068 188 23 H 1S 0.00979 -0.00998 0.00641 0.00209 0.00027 189 2S 0.00540 -0.01228 0.01653 0.00606 0.00021 76 77 78 79 80 76 4ZZ 0.00151 77 4XY 0.00033 0.00141 78 4XZ 0.00046 -0.00037 0.00146 79 4YZ -0.00001 0.00049 -0.00020 0.00192 80 8 H 1S 0.00519 0.00527 0.00250 0.01445 0.21683 81 2S 0.00638 0.00509 0.00158 0.01086 0.15542 82 9 C 1S 0.00325 0.00006 0.00133 0.00091 0.01585 83 2S -0.00764 -0.00034 -0.00298 -0.00182 -0.03401 84 2PX 0.00157 0.01189 0.00039 -0.00492 0.00134 85 2PY 0.01034 -0.00435 0.00383 -0.00034 0.04278 86 2PZ -0.00323 -0.00404 -0.00035 0.01424 0.00691 87 3S -0.00809 -0.00620 -0.00370 -0.00371 -0.06446 88 3PX 0.00173 0.00660 0.00086 -0.00513 -0.00539 89 3PY 0.00224 -0.00174 0.00145 0.00332 0.02859 90 3PZ -0.00150 -0.00466 0.00129 0.00743 0.00467 91 4XX 0.00023 0.00013 0.00003 0.00053 0.00320 92 4YY -0.00030 -0.00011 0.00020 -0.00017 0.00009 93 4ZZ 0.00070 -0.00001 0.00016 -0.00010 0.00219 94 4XY 0.00001 0.00016 -0.00047 0.00046 0.00196 95 4XZ 0.00016 0.00047 -0.00001 0.00008 0.00102 96 4YZ 0.00010 0.00046 -0.00008 0.00070 0.00702 97 10 H 1S 0.00217 -0.00196 0.00101 -0.00703 -0.01063 98 2S 0.00383 -0.00050 0.00234 -0.00679 -0.01045 99 11 H 1S -0.00025 0.00131 -0.00036 -0.00063 -0.00264 100 2S -0.00077 0.00179 -0.00123 -0.00132 -0.01053 101 12 H 1S -0.00093 0.00184 -0.00018 -0.00190 -0.01097 102 2S -0.00093 0.00028 0.00080 -0.00130 -0.00794 103 13 C 1S -0.00049 -0.00019 -0.00008 0.00012 -0.00121 104 2S 0.00096 0.00058 -0.00005 -0.00081 0.00054 105 2PX 0.00041 0.00076 -0.00071 -0.00033 -0.00086 106 2PY -0.00041 -0.00008 -0.00015 -0.00029 -0.00170 107 2PZ -0.00128 -0.00081 0.00032 0.00123 -0.00049 108 3S 0.00188 -0.00001 0.00193 0.00002 0.01371 109 3PX 0.00025 0.00075 -0.00081 0.00038 0.00206 110 3PY 0.00000 0.00019 -0.00040 -0.00056 -0.00442 111 3PZ -0.00088 -0.00038 -0.00036 0.00083 -0.00106 112 4XX -0.00003 0.00010 -0.00005 -0.00008 -0.00044 113 4YY -0.00003 0.00012 -0.00008 -0.00013 -0.00051 114 4ZZ -0.00007 -0.00028 0.00009 0.00024 0.00059 115 4XY 0.00003 -0.00001 0.00004 0.00000 0.00016 116 4XZ 0.00009 0.00030 -0.00009 -0.00033 -0.00061 117 4YZ 0.00002 -0.00007 -0.00006 0.00008 0.00023 118 14 H 1S 0.00035 0.00095 -0.00055 -0.00098 -0.00278 119 2S 0.00002 0.00128 -0.00061 -0.00229 -0.00867 120 15 H 1S -0.00050 -0.00145 0.00055 0.00144 0.00330 121 2S -0.00089 -0.00262 0.00039 0.00300 0.00623 122 16 C 1S -0.00069 -0.00029 0.00065 0.00017 0.00022 123 2S 0.00056 0.00033 -0.00111 -0.00026 0.00144 124 2PX 0.00023 -0.00022 -0.00115 0.00068 0.00049 125 2PY 0.00038 0.00063 0.00017 -0.00044 -0.00210 126 2PZ -0.00265 -0.00040 0.00260 0.00082 -0.00311 127 3S 0.00084 0.00242 -0.00158 -0.00103 -0.00313 128 3PX -0.00066 -0.00083 -0.00032 0.00011 -0.00941 129 3PY 0.00106 0.00058 0.00007 -0.00085 -0.00408 130 3PZ -0.00341 -0.00082 0.00051 0.00082 -0.00717 131 4XX 0.00003 -0.00009 0.00018 0.00013 0.00106 132 4YY 0.00002 0.00006 0.00005 -0.00003 0.00039 133 4ZZ -0.00014 0.00003 -0.00023 -0.00001 -0.00093 134 4XY 0.00000 0.00003 0.00006 0.00000 0.00017 135 4XZ 0.00012 -0.00005 0.00000 0.00009 0.00145 136 4YZ 0.00008 0.00005 -0.00004 -0.00005 0.00019 137 17 H 1S 0.00055 -0.00039 0.00001 0.00070 0.00528 138 2S 0.00263 -0.00035 0.00092 0.00068 0.01839 139 18 H 1S -0.00139 0.00009 0.00068 -0.00021 -0.00567 140 2S -0.00127 -0.00026 0.00038 -0.00027 -0.01139 141 19 O 1S -0.00032 -0.00021 0.00015 -0.00028 -0.00306 142 2S 0.00077 0.00017 -0.00040 0.00062 0.00877 143 2PX -0.00246 -0.00613 -0.00038 -0.00463 -0.02394 144 2PY -0.00004 -0.00393 0.00137 -0.00315 -0.02103 145 2PZ 0.00311 -0.00421 0.00222 -0.00356 -0.01041 146 3S 0.00137 0.00078 -0.00185 0.00011 0.01591 147 3PX -0.00205 -0.00443 -0.00032 -0.00183 -0.01603 148 3PY -0.00022 -0.00247 0.00118 -0.00210 -0.01675 149 3PZ 0.00214 -0.00169 0.00131 -0.00293 -0.00767 150 4XX 0.00000 -0.00043 0.00002 0.00020 0.00023 151 4YY 0.00001 0.00038 0.00010 0.00032 0.00070 152 4ZZ -0.00006 -0.00007 -0.00006 -0.00041 -0.00082 153 4XY -0.00018 0.00031 -0.00007 0.00021 -0.00086 154 4XZ -0.00014 0.00002 -0.00007 -0.00018 -0.00087 155 4YZ -0.00032 0.00034 -0.00012 0.00000 -0.00082 156 20 O 1S -0.00039 0.00465 -0.00465 0.00411 0.01447 157 2S 0.00134 -0.01081 0.01075 -0.00901 -0.02978 158 2PX -0.01376 0.00505 -0.02053 0.01305 0.01124 159 2PY 0.00470 0.01087 0.01337 0.00894 0.01618 160 2PZ 0.02204 0.01438 -0.00271 0.00013 0.04511 161 3S 0.00094 -0.01394 0.00878 -0.01632 -0.07661 162 3PX -0.01099 0.00072 -0.01288 0.00809 0.00076 163 3PY 0.00318 0.00637 0.00933 0.00494 0.00843 164 3PZ 0.01521 0.00860 0.00009 -0.00121 0.03447 165 4XX 0.00026 -0.00023 0.00014 0.00011 0.00295 166 4YY 0.00020 0.00082 0.00062 0.00076 0.00082 167 4ZZ -0.00022 -0.00003 -0.00023 0.00040 0.00551 168 4XY -0.00030 0.00010 -0.00091 0.00052 0.00289 169 4XZ -0.00012 -0.00021 0.00049 0.00007 0.00381 170 4YZ 0.00103 0.00037 -0.00016 0.00014 0.00317 171 21 C 1S -0.00094 -0.00144 0.00013 -0.00161 -0.00715 172 2S 0.00203 0.00332 0.00032 0.00378 0.01920 173 2PX -0.00309 -0.00434 -0.00286 -0.00468 -0.02102 174 2PY -0.00305 -0.00830 0.00026 -0.00710 -0.02876 175 2PZ -0.00301 -0.00414 -0.00258 -0.00333 -0.01808 176 3S 0.00195 0.00322 -0.00129 0.00453 0.03015 177 3PX -0.00271 -0.00244 -0.00116 -0.00194 -0.01588 178 3PY -0.00094 -0.00367 0.00181 -0.00373 -0.02331 179 3PZ 0.00121 -0.00076 0.00052 -0.00251 -0.00588 180 4XX 0.00065 0.00022 0.00064 -0.00027 -0.00030 181 4YY 0.00024 -0.00002 -0.00027 0.00001 0.00069 182 4ZZ -0.00095 -0.00034 -0.00019 0.00011 -0.00179 183 4XY 0.00063 0.00039 0.00057 0.00007 0.00046 184 4XZ -0.00011 0.00024 0.00040 0.00019 -0.00077 185 4YZ -0.00035 0.00007 0.00010 0.00031 -0.00103 186 22 H 1S 0.00163 0.00035 0.00047 -0.00154 -0.00031 187 2S 0.00388 0.00086 0.00190 -0.00332 -0.00121 188 23 H 1S -0.00326 -0.00170 -0.00169 0.00035 -0.00723 189 2S -0.00693 -0.00342 -0.00275 0.00072 -0.01836 81 82 83 84 85 81 2S 0.12974 82 9 C 1S 0.02042 2.05308 83 2S -0.03841 -0.06285 0.33268 84 2PX 0.01785 0.01221 -0.01740 0.34240 85 2PY 0.06080 0.00370 -0.01180 -0.03432 0.42500 86 2PZ 0.01610 0.01529 -0.02933 -0.02641 -0.03321 87 3S -0.06541 -0.18266 0.28155 -0.10225 0.01681 88 3PX -0.00313 0.01807 -0.03507 0.16253 -0.02857 89 3PY 0.02281 0.00865 -0.00447 -0.04629 0.11593 90 3PZ 0.00253 -0.00184 -0.01474 -0.08400 0.00910 91 4XX 0.00456 -0.01179 -0.01278 0.01049 0.00657 92 4YY -0.00306 -0.01784 0.00093 -0.00644 -0.01077 93 4ZZ 0.00385 -0.01474 -0.00578 -0.00128 0.01202 94 4XY 0.00050 0.00063 -0.00128 0.00330 0.00289 95 4XZ 0.00235 -0.00316 0.00734 0.01279 0.00825 96 4YZ 0.00677 0.00409 -0.00841 0.01116 -0.00864 97 10 H 1S -0.01045 -0.06851 0.13598 -0.06390 0.17735 98 2S -0.00725 -0.02081 0.04575 -0.03215 0.14044 99 11 H 1S -0.00410 0.00503 -0.00908 0.01924 -0.01721 100 2S -0.01337 0.00458 -0.00600 0.02957 -0.02383 101 12 H 1S -0.00730 -0.00212 0.00347 0.00404 -0.01144 102 2S -0.00372 -0.00397 0.00647 -0.00506 -0.02191 103 13 C 1S -0.00249 -0.00166 0.00245 -0.00587 0.00085 104 2S 0.00139 0.00186 -0.00649 0.01460 -0.00281 105 2PX -0.00696 0.00288 -0.00761 0.01481 -0.00313 106 2PY -0.00923 -0.00055 -0.00141 -0.00243 0.00405 107 2PZ 0.00108 -0.00238 0.01266 -0.02124 -0.00087 108 3S 0.01980 0.00335 -0.00889 0.01022 0.00592 109 3PX -0.00144 0.00584 -0.00586 0.01366 -0.00732 110 3PY -0.00668 -0.00265 0.00095 0.00636 0.00527 111 3PZ -0.00086 -0.00412 0.00856 -0.00669 -0.00240 112 4XX -0.00092 -0.00046 0.00059 0.00160 0.00001 113 4YY -0.00037 -0.00003 -0.00036 0.00260 -0.00098 114 4ZZ 0.00075 -0.00090 0.00063 -0.00545 0.00142 115 4XY -0.00001 0.00010 -0.00040 0.00004 0.00009 116 4XZ -0.00125 0.00080 -0.00173 0.00600 -0.00091 117 4YZ 0.00065 -0.00001 0.00028 -0.00084 0.00031 118 14 H 1S -0.00790 0.00244 -0.00534 0.01910 -0.00270 119 2S -0.01528 0.00265 -0.00610 0.01966 -0.00514 120 15 H 1S 0.00703 -0.00311 0.00858 -0.02860 0.00458 121 2S 0.00930 -0.00279 0.01117 -0.05416 0.00816 122 16 C 1S -0.00025 -0.00163 0.00283 -0.00760 -0.00024 123 2S 0.00685 0.00392 -0.00516 0.01590 -0.00163 124 2PX 0.00348 -0.00048 0.00013 -0.00893 0.00325 125 2PY 0.00050 0.00149 -0.00172 0.01081 -0.00473 126 2PZ -0.01540 -0.00539 0.00694 -0.02395 -0.00203 127 3S 0.00272 0.00603 -0.01056 0.04471 0.01351 128 3PX -0.00612 -0.00258 0.00155 -0.01673 0.00262 129 3PY -0.00225 -0.00138 0.00208 0.00892 -0.00202 130 3PZ -0.01606 -0.00199 0.00236 -0.02021 -0.00119 131 4XX 0.00076 -0.00022 0.00045 -0.00135 -0.00025 132 4YY 0.00075 0.00000 -0.00001 0.00089 -0.00114 133 4ZZ -0.00171 0.00015 -0.00013 -0.00055 0.00129 134 4XY -0.00009 -0.00010 -0.00001 0.00051 -0.00052 135 4XZ 0.00231 0.00016 -0.00013 0.00111 -0.00047 136 4YZ 0.00071 0.00021 0.00011 0.00047 -0.00037 137 17 H 1S 0.00744 -0.00033 0.00048 -0.00530 0.00054 138 2S 0.02163 -0.00254 0.00506 -0.00053 -0.00828 139 18 H 1S -0.01359 -0.00112 0.00058 -0.00433 0.00213 140 2S -0.02178 -0.00330 0.00324 -0.01802 0.00694 141 19 O 1S -0.00342 0.00440 -0.00607 -0.02847 -0.00708 142 2S 0.00947 -0.00852 0.00924 0.06321 0.02700 143 2PX -0.05277 0.05348 -0.11539 -0.17440 -0.10169 144 2PY -0.04563 0.02648 -0.05409 -0.10025 -0.03192 145 2PZ 0.00013 0.03346 -0.06349 -0.17958 -0.06451 146 3S 0.01443 0.01977 -0.03004 0.06685 -0.04152 147 3PX -0.03620 0.02332 -0.05692 -0.11116 -0.05484 148 3PY -0.03325 0.01931 -0.04004 -0.07228 -0.02479 149 3PZ 0.00102 0.01438 -0.02660 -0.08932 -0.03611 150 4XX 0.00020 -0.00355 0.00550 -0.00641 0.00750 151 4YY 0.00210 -0.00153 0.00154 0.00409 0.00065 152 4ZZ -0.00164 -0.00135 0.00112 0.00189 0.00511 153 4XY 0.00055 -0.00429 0.00853 0.00883 -0.00301 154 4XZ -0.00075 -0.00485 0.00794 0.00433 0.00345 155 4YZ -0.00089 -0.00278 0.00508 0.01112 -0.00358 156 20 O 1S 0.01559 -0.00170 0.00532 0.00451 -0.00149 157 2S -0.03196 0.00688 -0.01586 -0.01401 0.01569 158 2PX 0.01328 -0.01129 0.02512 -0.06116 -0.03318 159 2PY 0.01990 0.02311 -0.05557 -0.02369 0.05529 160 2PZ 0.07784 0.00030 0.00145 0.03609 -0.04715 161 3S -0.06609 -0.00348 -0.00641 -0.01627 -0.02761 162 3PX -0.00485 -0.00844 0.01944 -0.05376 -0.01922 163 3PY 0.00925 0.01444 -0.03835 -0.01766 0.03853 164 3PZ 0.05418 0.00117 -0.00093 0.03428 -0.03675 165 4XX 0.00082 0.00025 -0.00003 -0.00308 0.00381 166 4YY 0.00168 0.00137 -0.00221 -0.00102 0.00241 167 4ZZ 0.00394 0.00094 -0.00099 0.00182 0.00241 168 4XY 0.00304 0.00075 -0.00160 -0.00269 0.00546 169 4XZ 0.00136 0.00001 0.00001 0.00105 -0.00121 170 4YZ 0.00426 0.00085 -0.00185 -0.00176 0.00417 171 21 C 1S -0.00724 -0.00286 0.00527 0.00857 -0.00963 172 2S 0.02010 0.00551 -0.01464 -0.02217 0.03013 173 2PX -0.02947 -0.01074 0.02711 0.02419 -0.01868 174 2PY -0.03083 0.00157 -0.00330 -0.03593 -0.01876 175 2PZ -0.03039 -0.00789 0.01967 0.03149 -0.01827 176 3S 0.02688 0.00916 -0.01113 -0.03636 0.04925 177 3PX -0.02052 -0.00767 0.01352 0.01040 -0.01855 178 3PY -0.02318 0.00143 -0.00372 -0.03146 -0.00041 179 3PZ -0.00579 -0.00599 0.01156 0.02417 -0.01697 180 4XX 0.00136 -0.00117 0.00290 0.00675 0.00176 181 4YY 0.00106 0.00193 -0.00431 -0.00949 -0.00461 182 4ZZ -0.00354 -0.00105 0.00196 0.00516 0.00182 183 4XY 0.00047 0.00082 -0.00193 -0.00035 0.00096 184 4XZ 0.00008 0.00009 0.00007 0.00371 -0.00017 185 4YZ -0.00100 0.00006 -0.00008 -0.00363 0.00213 186 22 H 1S 0.00209 -0.00384 0.01011 0.01756 0.00515 187 2S 0.00681 -0.00332 0.01009 0.03702 -0.00501 188 23 H 1S -0.01711 -0.00336 0.00713 0.01367 0.00472 189 2S -0.03205 -0.00356 0.00664 0.01010 -0.00003 86 87 88 89 90 86 2PZ 0.38137 87 3S -0.01911 0.32953 88 3PX -0.07934 -0.06619 0.10155 89 3PY 0.01842 -0.00398 -0.02833 0.05234 90 3PZ 0.17267 0.02107 -0.06434 0.02383 0.10252 91 4XX 0.01244 -0.01159 0.00264 0.00137 0.00385 92 4YY -0.00733 0.00192 -0.00014 -0.00109 -0.00151 93 4ZZ -0.00262 -0.00444 -0.00102 0.00183 -0.00150 94 4XY 0.01002 -0.00205 0.00043 0.00251 0.00360 95 4XZ 0.00501 0.00170 0.00274 0.00090 -0.00123 96 4YZ 0.01034 -0.01344 0.00365 -0.00195 0.00118 97 10 H 1S -0.18635 0.14125 -0.01562 0.03931 -0.06363 98 2S -0.15998 0.05178 0.00642 0.02556 -0.05868 99 11 H 1S -0.00413 -0.03398 0.01562 0.00672 -0.00780 100 2S -0.01473 -0.03729 0.02076 0.00654 -0.01654 101 12 H 1S -0.00399 0.02474 0.00355 -0.01366 -0.00178 102 2S 0.00616 0.03424 -0.00292 -0.01739 0.00601 103 13 C 1S 0.00611 0.00491 -0.00520 0.00184 0.00684 104 2S -0.01915 0.00002 0.01675 -0.01205 -0.00830 105 2PX -0.01324 -0.00758 0.02351 -0.00655 -0.01180 106 2PY -0.00219 0.01126 -0.00138 -0.00018 0.00045 107 2PZ 0.02404 -0.01935 -0.03714 0.02659 0.00353 108 3S -0.00617 0.00941 0.00939 -0.01674 0.00280 109 3PX 0.00551 -0.00583 0.01286 -0.00520 -0.00182 110 3PY -0.00775 0.00074 0.00420 0.00199 -0.00395 111 3PZ 0.01775 -0.00380 -0.01576 0.01228 0.00424 112 4XX -0.00171 -0.00019 0.00069 0.00026 -0.00157 113 4YY -0.00268 -0.00232 0.00185 -0.00005 -0.00194 114 4ZZ 0.00478 0.00271 -0.00364 0.00075 0.00349 115 4XY 0.00002 -0.00039 0.00075 -0.00047 -0.00018 116 4XZ -0.00695 -0.00120 0.00546 -0.00194 -0.00418 117 4YZ 0.00090 -0.00147 -0.00163 0.00107 -0.00019 118 14 H 1S -0.02190 -0.00921 0.01934 -0.00549 -0.01789 119 2S -0.04716 -0.01808 0.02278 -0.00421 -0.03304 120 15 H 1S 0.02872 0.00060 -0.03475 0.01503 0.01563 121 2S 0.05645 0.00661 -0.05278 0.02260 0.03269 122 16 C 1S 0.00722 0.00802 -0.00443 0.00038 0.00571 123 2S -0.01446 -0.02611 0.00681 0.00283 -0.01611 124 2PX 0.00566 0.00699 -0.01384 0.00970 0.00707 125 2PY -0.00876 -0.00627 0.01448 -0.00605 -0.00193 126 2PZ 0.01930 0.05481 -0.00767 -0.01265 0.02831 127 3S -0.03671 -0.05194 0.02560 0.00857 -0.03305 128 3PX 0.00558 0.00690 -0.01261 0.00650 0.00748 129 3PY -0.01049 -0.00404 0.00948 -0.00032 -0.00452 130 3PZ 0.01450 0.02698 -0.00770 -0.00281 0.01803 131 4XX 0.00121 0.00190 -0.00125 0.00020 0.00144 132 4YY -0.00078 0.00052 0.00072 -0.00112 -0.00035 133 4ZZ 0.00069 -0.00067 0.00002 0.00072 0.00002 134 4XY -0.00032 -0.00005 0.00098 -0.00058 -0.00032 135 4XZ -0.00096 -0.00173 -0.00035 0.00062 -0.00074 136 4YZ -0.00016 -0.00187 -0.00063 0.00080 -0.00095 137 17 H 1S 0.00392 0.00630 -0.01089 0.00528 0.00524 138 2S 0.00383 0.01510 -0.00989 -0.00197 0.00594 139 18 H 1S 0.00273 0.01573 0.00495 -0.00759 0.00471 140 2S 0.01130 0.02843 0.00011 -0.00565 0.01312 141 19 O 1S -0.02255 0.03806 0.00244 -0.01033 0.01023 142 2S 0.05293 -0.09417 -0.01027 0.02203 -0.02382 143 2PX -0.17498 -0.03588 -0.03098 -0.01247 -0.03245 144 2PY -0.06904 -0.06621 0.00322 0.04641 -0.00292 145 2PZ -0.08403 -0.06661 -0.07833 -0.02614 -0.03387 146 3S 0.04151 -0.16175 -0.00496 0.00948 -0.04391 147 3PX -0.08195 -0.00109 -0.02338 -0.00014 -0.00308 148 3PY -0.05177 -0.04603 0.00140 0.02973 -0.00266 149 3PZ -0.05859 -0.03823 -0.03831 -0.01828 -0.02955 150 4XX 0.00694 0.00724 -0.00462 0.00314 0.00482 151 4YY 0.00356 0.00301 -0.00025 -0.00239 0.00102 152 4ZZ -0.00885 0.00321 0.00318 0.00102 -0.00316 153 4XY 0.00989 0.00471 0.00137 -0.00195 0.00193 154 4XZ -0.00098 0.00514 0.00079 0.00074 -0.00172 155 4YZ 0.00225 0.00371 0.00502 -0.00150 -0.00018 156 20 O 1S 0.00849 -0.02092 -0.00013 0.01010 -0.00032 157 2S -0.01509 0.04334 -0.00051 -0.01708 0.00560 158 2PX 0.03702 0.05114 -0.05259 0.00484 0.01405 159 2PY -0.01505 -0.12318 0.01699 0.06516 0.02421 160 2PZ -0.05002 -0.01945 0.03406 -0.03686 -0.04132 161 3S -0.06715 0.07279 0.00580 -0.05140 -0.02530 162 3PX 0.04039 0.04116 -0.04438 0.00789 0.01918 163 3PY -0.01580 -0.08175 0.01212 0.04294 0.01381 164 3PZ -0.04203 -0.01984 0.02815 -0.02795 -0.03335 165 4XX 0.00442 0.00102 -0.00154 0.00211 0.00297 166 4YY 0.00138 -0.00652 0.00010 0.00345 0.00206 167 4ZZ 0.00014 -0.00173 0.00020 0.00135 -0.00035 168 4XY 0.00044 0.00092 -0.00255 0.00148 0.00006 169 4XZ 0.00015 -0.00037 0.00089 0.00016 0.00045 170 4YZ -0.00009 -0.00063 -0.00064 0.00049 -0.00007 171 21 C 1S 0.00324 0.00621 0.00551 -0.00656 0.00075 172 2S -0.00696 -0.00845 -0.01060 0.01476 0.00351 173 2PX 0.02241 0.03895 0.01582 -0.00213 0.00870 174 2PY -0.03852 0.01676 -0.03007 -0.02933 -0.02481 175 2PZ 0.00441 0.03286 0.02371 -0.00007 -0.00324 176 3S -0.01047 0.00494 -0.01256 0.02170 0.00916 177 3PX 0.01598 0.01858 0.00433 -0.00229 0.00597 178 3PY -0.03306 0.00773 -0.01066 -0.00454 -0.00934 179 3PZ -0.00497 0.00393 0.01436 -0.00797 -0.01067 180 4XX 0.00522 -0.00077 0.00230 -0.00068 0.00103 181 4YY -0.00669 -0.00356 -0.00420 -0.00169 -0.00292 182 4ZZ 0.00335 0.00368 0.00238 0.00184 0.00200 183 4XY -0.00275 -0.00093 0.00328 0.00219 0.00140 184 4XZ 0.00217 -0.00219 0.00069 -0.00037 0.00041 185 4YZ 0.00095 -0.00004 -0.00071 0.00250 0.00199 186 22 H 1S 0.01064 0.00620 0.00876 0.00011 0.00253 187 2S -0.00068 -0.00749 0.01893 -0.01028 -0.01065 188 23 H 1S 0.00981 0.02134 0.00979 0.00998 0.00640 189 2S 0.02427 0.02861 0.00539 0.01227 0.01650 91 92 93 94 95 91 4XX 0.00284 92 4YY -0.00092 0.00121 93 4ZZ -0.00042 -0.00023 0.00151 94 4XY 0.00063 -0.00014 -0.00033 0.00141 95 4XZ 0.00027 -0.00074 0.00046 0.00037 0.00146 96 4YZ 0.00069 -0.00016 0.00001 0.00049 0.00020 97 10 H 1S -0.01054 0.00074 0.00517 -0.00525 0.00248 98 2S -0.00786 0.00044 0.00636 -0.00508 0.00157 99 11 H 1S 0.00019 0.00147 -0.00093 -0.00185 -0.00018 100 2S -0.00125 0.00225 -0.00093 -0.00029 0.00080 101 12 H 1S -0.00019 0.00019 -0.00024 -0.00130 -0.00037 102 2S 0.00019 0.00012 -0.00077 -0.00179 -0.00123 103 13 C 1S -0.00059 0.00007 -0.00069 0.00029 0.00065 104 2S 0.00046 -0.00044 0.00057 -0.00033 -0.00111 105 2PX 0.00114 -0.00010 0.00023 0.00022 -0.00115 106 2PY 0.00007 -0.00061 -0.00037 0.00063 -0.00017 107 2PZ 0.00040 0.00112 -0.00266 0.00039 0.00260 108 3S 0.00242 -0.00194 0.00086 -0.00243 -0.00158 109 3PX 0.00189 -0.00059 -0.00066 0.00083 -0.00032 110 3PY 0.00121 -0.00043 -0.00105 0.00057 -0.00008 111 3PZ 0.00315 -0.00011 -0.00342 0.00082 0.00051 112 4XX -0.00016 0.00005 0.00003 0.00009 0.00018 113 4YY -0.00008 0.00012 0.00002 -0.00006 0.00005 114 4ZZ 0.00029 -0.00012 -0.00014 -0.00003 -0.00023 115 4XY 0.00009 -0.00002 0.00000 0.00003 -0.00006 116 4XZ -0.00013 0.00005 0.00012 0.00005 0.00000 117 4YZ 0.00011 -0.00004 -0.00008 0.00005 0.00004 118 14 H 1S -0.00026 0.00007 0.00054 0.00039 0.00002 119 2S -0.00473 0.00179 0.00263 0.00036 0.00092 120 15 H 1S 0.00072 -0.00016 -0.00140 -0.00009 0.00068 121 2S 0.00060 -0.00023 -0.00127 0.00026 0.00038 122 16 C 1S 0.00002 -0.00009 -0.00049 0.00019 -0.00008 123 2S 0.00012 0.00009 0.00097 -0.00058 -0.00005 124 2PX -0.00015 -0.00035 0.00041 -0.00076 -0.00071 125 2PY -0.00063 0.00079 0.00041 -0.00008 0.00015 126 2PZ -0.00043 0.00067 -0.00128 0.00081 0.00032 127 3S -0.00071 0.00021 0.00187 0.00001 0.00192 128 3PX -0.00062 0.00016 0.00024 -0.00075 -0.00081 129 3PY -0.00059 0.00068 -0.00001 0.00019 0.00041 130 3PZ -0.00042 0.00073 -0.00088 0.00038 -0.00036 131 4XX 0.00000 0.00000 -0.00003 -0.00010 -0.00005 132 4YY 0.00007 -0.00001 -0.00003 -0.00012 -0.00008 133 4ZZ 0.00004 0.00000 -0.00007 0.00028 0.00009 134 4XY 0.00006 0.00001 -0.00003 -0.00001 -0.00004 135 4XZ 0.00007 -0.00007 0.00009 -0.00030 -0.00009 136 4YZ -0.00001 0.00002 -0.00002 -0.00007 0.00006 137 17 H 1S 0.00014 -0.00034 0.00035 -0.00095 -0.00055 138 2S 0.00088 -0.00084 0.00003 -0.00129 -0.00062 139 18 H 1S -0.00011 0.00037 -0.00051 0.00145 0.00055 140 2S -0.00026 0.00041 -0.00090 0.00262 0.00040 141 19 O 1S -0.00380 0.00175 -0.00040 -0.00464 -0.00466 142 2S 0.00966 -0.00388 0.00136 0.01078 0.01077 143 2PX 0.00925 0.00796 -0.01379 -0.00501 -0.02057 144 2PY -0.01148 0.01633 -0.00470 0.01094 -0.01332 145 2PZ -0.02947 0.00708 0.02203 -0.01432 -0.00274 146 3S 0.00850 -0.00077 0.00097 0.01392 0.00882 147 3PX 0.00800 0.00476 -0.01101 -0.00070 -0.01289 148 3PY -0.00760 0.01097 -0.00318 0.00642 -0.00930 149 3PZ -0.02056 0.00452 0.01521 -0.00857 0.00007 150 4XX -0.00042 -0.00005 0.00026 0.00023 0.00014 151 4YY 0.00064 -0.00083 0.00020 -0.00083 0.00062 152 4ZZ -0.00001 0.00015 -0.00022 0.00003 -0.00023 153 4XY -0.00042 -0.00031 0.00030 0.00009 0.00091 154 4XZ 0.00011 -0.00016 -0.00012 0.00021 0.00050 155 4YZ 0.00104 -0.00021 -0.00103 0.00037 0.00017 156 20 O 1S 0.00008 -0.00110 -0.00032 0.00021 0.00015 157 2S 0.00016 0.00171 0.00077 -0.00017 -0.00040 158 2PX 0.00182 -0.00288 -0.00244 0.00612 -0.00037 159 2PY -0.00105 0.00511 0.00003 -0.00393 -0.00138 160 2PZ -0.00139 -0.00216 0.00312 0.00420 0.00224 161 3S -0.00282 0.00275 0.00138 -0.00078 -0.00185 162 3PX 0.00099 -0.00135 -0.00204 0.00443 -0.00031 163 3PY -0.00126 0.00389 0.00021 -0.00246 -0.00119 164 3PZ -0.00097 -0.00100 0.00215 0.00168 0.00131 165 4XX -0.00008 0.00010 0.00000 0.00043 0.00002 166 4YY 0.00013 0.00005 0.00001 -0.00038 0.00010 167 4ZZ 0.00032 -0.00010 -0.00006 0.00007 -0.00006 168 4XY 0.00033 -0.00039 0.00018 0.00031 0.00007 169 4XZ -0.00004 0.00026 -0.00014 -0.00002 -0.00007 170 4YZ 0.00012 -0.00028 0.00032 0.00034 0.00012 171 21 C 1S -0.00034 0.00081 -0.00094 0.00144 0.00014 172 2S 0.00100 -0.00205 0.00202 -0.00332 0.00031 173 2PX -0.00385 0.00326 -0.00308 0.00435 -0.00284 174 2PY 0.00007 -0.00246 0.00303 -0.00831 -0.00028 175 2PZ -0.00211 0.00262 -0.00300 0.00413 -0.00257 176 3S -0.00069 -0.00155 0.00194 -0.00322 -0.00130 177 3PX -0.00004 0.00138 -0.00271 0.00244 -0.00115 178 3PY -0.00196 0.00099 0.00094 -0.00366 -0.00182 179 3PZ -0.00337 0.00123 0.00122 0.00075 0.00052 180 4XX -0.00065 -0.00013 0.00065 -0.00022 0.00064 181 4YY -0.00010 0.00016 0.00024 0.00002 -0.00026 182 4ZZ 0.00093 -0.00007 -0.00095 0.00034 -0.00019 183 4XY 0.00014 0.00051 -0.00063 0.00040 -0.00057 184 4XZ 0.00060 -0.00030 -0.00011 -0.00024 0.00040 185 4YZ -0.00100 0.00047 0.00036 0.00007 -0.00010 186 22 H 1S -0.00343 0.00043 0.00164 -0.00034 0.00048 187 2S -0.00560 0.00067 0.00389 -0.00086 0.00191 188 23 H 1S 0.00209 0.00027 -0.00326 0.00170 -0.00169 189 2S 0.00607 0.00021 -0.00693 0.00342 -0.00275 96 97 98 99 100 96 4YZ 0.00192 97 10 H 1S -0.01446 0.21684 98 2S -0.01088 0.15545 0.12981 99 11 H 1S 0.00191 -0.01101 -0.00735 0.21712 100 2S 0.00131 -0.00798 -0.00377 0.17440 0.16356 101 12 H 1S 0.00063 -0.00264 -0.00410 0.00177 -0.00102 102 2S 0.00132 -0.01050 -0.01334 -0.00102 -0.00333 103 13 C 1S -0.00017 0.00021 -0.00026 0.01132 0.01371 104 2S 0.00025 0.00145 0.00687 -0.02324 -0.02616 105 2PX -0.00068 0.00050 0.00351 0.00611 0.01344 106 2PY -0.00044 0.00212 -0.00043 -0.03141 -0.06033 107 2PZ -0.00081 -0.00314 -0.01549 0.03096 0.06511 108 3S 0.00102 -0.00304 0.00282 -0.06133 -0.06555 109 3PX -0.00011 -0.00941 -0.00611 0.00466 0.00744 110 3PY -0.00085 0.00409 0.00229 -0.00684 -0.01818 111 3PZ -0.00081 -0.00723 -0.01615 0.02343 0.03474 112 4XX -0.00013 0.00106 0.00076 -0.00169 -0.00053 113 4YY 0.00004 0.00039 0.00075 0.00662 0.00733 114 4ZZ 0.00001 -0.00093 -0.00171 -0.00181 -0.00464 115 4XY 0.00000 -0.00018 0.00008 -0.00107 -0.00046 116 4XZ -0.00009 0.00146 0.00232 -0.00100 -0.00155 117 4YZ -0.00005 -0.00019 -0.00071 -0.00492 -0.00211 118 14 H 1S -0.00070 0.00529 0.00746 -0.01379 -0.00767 119 2S -0.00069 0.01840 0.02166 -0.01177 0.00025 120 15 H 1S 0.00021 -0.00568 -0.01363 -0.00930 -0.00534 121 2S 0.00027 -0.01141 -0.02182 -0.00664 -0.00315 122 16 C 1S -0.00012 -0.00121 -0.00249 -0.00723 -0.00942 123 2S 0.00081 0.00054 0.00138 0.01486 0.01986 124 2PX 0.00033 -0.00087 -0.00696 -0.00169 -0.00520 125 2PY -0.00029 0.00170 0.00921 0.03615 0.06073 126 2PZ -0.00123 -0.00048 0.00111 -0.00433 -0.02122 127 3S -0.00003 0.01367 0.01974 0.04579 0.05054 128 3PX -0.00038 0.00207 -0.00143 -0.00448 -0.00653 129 3PY -0.00055 0.00440 0.00666 0.03711 0.04866 130 3PZ -0.00082 -0.00103 -0.00082 0.00010 -0.00612 131 4XX 0.00009 -0.00045 -0.00092 -0.00079 -0.00232 132 4YY 0.00013 -0.00051 -0.00037 -0.00015 0.00021 133 4ZZ -0.00024 0.00060 0.00075 -0.00012 0.00026 134 4XY 0.00000 -0.00016 0.00002 0.00028 0.00031 135 4XZ 0.00033 -0.00061 -0.00125 -0.00015 -0.00030 136 4YZ 0.00008 -0.00023 -0.00066 0.00195 0.00306 137 17 H 1S 0.00098 -0.00279 -0.00790 -0.00689 -0.01807 138 2S 0.00229 -0.00869 -0.01529 -0.01106 -0.02524 139 18 H 1S -0.00144 0.00332 0.00706 -0.00563 -0.01412 140 2S -0.00300 0.00625 0.00935 -0.01299 -0.02004 141 19 O 1S -0.00410 0.01447 0.01558 0.00111 -0.00395 142 2S 0.00898 -0.02976 -0.03194 -0.00244 0.00849 143 2PX -0.01298 0.01121 0.01321 0.00627 -0.00212 144 2PY 0.00900 -0.01625 -0.02002 -0.00396 0.01358 145 2PZ -0.00014 0.04510 0.07789 -0.00272 0.00211 146 3S 0.01631 -0.07661 -0.06609 -0.00226 0.01633 147 3PX -0.00805 0.00075 -0.00489 0.00367 -0.00329 148 3PY 0.00498 -0.00848 -0.00932 -0.00325 0.00782 149 3PZ 0.00120 0.03448 0.05424 -0.00044 0.00472 150 4XX -0.00011 0.00295 0.00082 -0.00074 -0.00106 151 4YY -0.00076 0.00084 0.00170 0.00088 -0.00042 152 4ZZ -0.00040 0.00550 0.00392 0.00000 0.00012 153 4XY 0.00052 -0.00289 -0.00304 -0.00031 0.00007 154 4XZ -0.00007 0.00380 0.00135 -0.00026 0.00013 155 4YZ 0.00014 -0.00319 -0.00427 0.00070 0.00051 156 20 O 1S 0.00028 -0.00306 -0.00342 0.00035 0.00088 157 2S -0.00062 0.00877 0.00947 -0.00099 -0.00247 158 2PX 0.00463 -0.02393 -0.05278 0.00064 0.01055 159 2PY -0.00315 0.02106 0.04566 -0.00486 -0.00385 160 2PZ 0.00354 -0.01034 0.00030 0.00630 0.00258 161 3S -0.00010 0.01593 0.01445 -0.00316 -0.00377 162 3PX 0.00183 -0.01604 -0.03621 0.00034 0.00832 163 3PY -0.00210 0.01677 0.03327 -0.00493 -0.00409 164 3PZ 0.00292 -0.00762 0.00114 0.00533 0.00126 165 4XX -0.00020 0.00024 0.00020 -0.00020 0.00010 166 4YY -0.00032 0.00070 0.00210 0.00000 -0.00010 167 4ZZ 0.00041 -0.00082 -0.00164 -0.00004 -0.00034 168 4XY 0.00020 0.00086 -0.00055 -0.00017 0.00001 169 4XZ 0.00018 -0.00087 -0.00075 -0.00001 -0.00008 170 4YZ 0.00000 0.00082 0.00090 -0.00009 -0.00032 171 21 C 1S 0.00161 -0.00715 -0.00724 -0.00016 0.00049 172 2S -0.00379 0.01920 0.02009 -0.00028 -0.00332 173 2PX 0.00469 -0.02099 -0.02942 -0.00123 0.00391 174 2PY -0.00712 0.02880 0.03090 0.00169 -0.00500 175 2PZ 0.00333 -0.01802 -0.03033 0.00227 0.00622 176 3S -0.00454 0.03015 0.02688 -0.00007 -0.00351 177 3PX 0.00194 -0.01586 -0.02050 -0.00064 0.00149 178 3PY -0.00374 0.02333 0.02320 -0.00099 -0.00243 179 3PZ 0.00251 -0.00583 -0.00573 0.00056 0.00285 180 4XX 0.00026 -0.00030 0.00136 -0.00033 -0.00038 181 4YY -0.00001 0.00069 0.00106 0.00004 0.00028 182 4ZZ -0.00011 -0.00179 -0.00354 0.00016 0.00013 183 4XY 0.00007 -0.00045 -0.00047 0.00002 -0.00007 184 4XZ -0.00019 -0.00077 0.00008 0.00030 0.00000 185 4YZ 0.00031 0.00104 0.00101 -0.00039 0.00050 186 22 H 1S 0.00154 -0.00030 0.00211 -0.00140 -0.00042 187 2S 0.00331 -0.00120 0.00685 -0.00092 0.00083 188 23 H 1S -0.00034 -0.00723 -0.01714 0.00096 0.00160 189 2S -0.00071 -0.01838 -0.03210 0.00108 0.00183 101 102 103 104 105 101 12 H 1S 0.21712 102 2S 0.17441 0.16355 103 13 C 1S -0.00723 -0.00942 2.05103 104 2S 0.01486 0.01986 -0.05344 0.30657 105 2PX -0.00172 -0.00523 -0.00097 0.00067 0.40828 106 2PY -0.03614 -0.06070 -0.00124 -0.00049 0.00483 107 2PZ -0.00439 -0.02133 -0.00245 0.00006 -0.00259 108 3S 0.04579 0.05053 -0.18686 0.28118 -0.00285 109 3PX -0.00449 -0.00656 -0.00302 0.00502 0.18885 110 3PY -0.03711 -0.04865 0.00048 0.00274 -0.00021 111 3PZ 0.00004 -0.00622 -0.00204 0.01040 0.00763 112 4XX -0.00079 -0.00232 -0.01778 -0.00010 0.01103 113 4YY -0.00014 0.00022 -0.01537 -0.00535 -0.00005 114 4ZZ -0.00013 0.00025 -0.01624 -0.00354 -0.01016 115 4XY -0.00028 -0.00031 -0.00041 0.00075 0.01497 116 4XZ -0.00015 -0.00030 0.00043 -0.00098 0.01467 117 4YZ -0.00195 -0.00306 -0.00139 0.00261 -0.00009 118 14 H 1S -0.00689 -0.01807 -0.05220 0.10085 0.24301 119 2S -0.01107 -0.02524 -0.00452 0.01853 0.21223 120 15 H 1S -0.00563 -0.01414 -0.05193 0.10013 -0.17750 121 2S -0.01298 -0.02006 -0.00708 0.02107 -0.16325 122 16 C 1S 0.01132 0.01371 0.01053 -0.02012 0.00124 123 2S -0.02325 -0.02617 -0.02012 0.03165 -0.00310 124 2PX 0.00615 0.01353 0.00120 -0.00301 0.00104 125 2PY 0.03136 0.06023 -0.06362 0.13070 -0.00070 126 2PZ 0.03101 0.06523 0.00367 -0.00741 0.00512 127 3S -0.06134 -0.06555 0.00711 0.00809 -0.00100 128 3PX 0.00467 0.00747 0.00084 -0.00216 -0.00598 129 3PY 0.00681 0.01812 -0.01351 0.04063 -0.00154 130 3PZ 0.02344 0.03478 0.00379 -0.01060 -0.00033 131 4XX -0.00169 -0.00054 0.00216 -0.00521 -0.00017 132 4YY 0.00660 0.00732 -0.00696 0.01203 -0.00035 133 4ZZ -0.00180 -0.00463 0.00218 -0.00498 0.00064 134 4XY 0.00108 0.00047 -0.00001 0.00002 0.01184 135 4XZ -0.00100 -0.00156 -0.00007 0.00011 -0.00059 136 4YZ 0.00494 0.00214 -0.00027 0.00016 -0.00042 137 17 H 1S -0.01380 -0.00767 0.00795 -0.02052 -0.02250 138 2S -0.01177 0.00024 0.00877 -0.01910 -0.04433 139 18 H 1S -0.00930 -0.00533 0.00824 -0.01972 0.01898 140 2S -0.00662 -0.00313 0.00990 -0.02047 0.03670 141 19 O 1S 0.00035 0.00089 -0.00097 0.00159 0.00536 142 2S -0.00098 -0.00248 0.00296 -0.00408 -0.01249 143 2PX 0.00065 0.01053 -0.00522 0.01658 0.02011 144 2PY 0.00485 0.00383 0.00080 0.00170 -0.00512 145 2PZ 0.00629 0.00259 0.00475 -0.01431 -0.02824 146 3S -0.00316 -0.00380 0.00116 -0.00631 -0.02769 147 3PX 0.00036 0.00830 -0.00237 0.00986 0.01327 148 3PY 0.00491 0.00407 0.00024 0.00307 0.00114 149 3PZ 0.00532 0.00128 0.00260 -0.00812 -0.01852 150 4XX -0.00019 0.00010 0.00037 -0.00078 -0.00055 151 4YY 0.00000 -0.00010 0.00027 -0.00068 -0.00066 152 4ZZ -0.00004 -0.00034 -0.00009 0.00068 0.00160 153 4XY 0.00017 -0.00001 0.00016 -0.00072 -0.00057 154 4XZ -0.00001 -0.00008 0.00039 -0.00067 -0.00212 155 4YZ 0.00009 0.00032 -0.00036 0.00080 0.00162 156 20 O 1S 0.00111 -0.00394 0.00050 -0.00095 0.00021 157 2S -0.00243 0.00848 -0.00051 0.00130 0.00071 158 2PX 0.00624 -0.00217 0.00402 -0.00755 0.00460 159 2PY 0.00396 -0.01352 0.00083 -0.00186 -0.00438 160 2PZ -0.00270 0.00209 -0.00484 0.00964 0.00318 161 3S -0.00225 0.01630 -0.00477 0.00890 -0.00467 162 3PX 0.00364 -0.00333 0.00426 -0.00889 0.00503 163 3PY 0.00324 -0.00779 -0.00002 -0.00099 -0.00516 164 3PZ -0.00043 0.00471 -0.00459 0.00786 0.00272 165 4XX -0.00074 -0.00106 0.00047 -0.00037 0.00112 166 4YY 0.00088 -0.00042 0.00027 -0.00032 0.00009 167 4ZZ 0.00000 0.00012 0.00023 0.00011 0.00004 168 4XY 0.00031 -0.00007 0.00013 -0.00025 0.00019 169 4XZ -0.00026 0.00013 -0.00004 0.00003 -0.00029 170 4YZ -0.00070 -0.00051 -0.00013 0.00003 -0.00007 171 21 C 1S -0.00016 0.00049 -0.00081 0.00135 0.00374 172 2S -0.00027 -0.00330 0.00178 -0.00413 -0.01047 173 2PX -0.00123 0.00390 -0.00161 0.00369 0.00643 174 2PY -0.00169 0.00498 -0.00016 0.00017 -0.00275 175 2PZ 0.00226 0.00621 0.00324 -0.00473 -0.02059 176 3S -0.00006 -0.00349 0.00372 -0.00425 -0.01296 177 3PX -0.00065 0.00147 0.00056 -0.00216 -0.00849 178 3PY 0.00099 0.00242 -0.00121 0.00177 0.00457 179 3PZ 0.00056 0.00285 0.00242 -0.00313 -0.02041 180 4XX -0.00033 -0.00037 -0.00035 0.00008 0.00052 181 4YY 0.00004 0.00028 -0.00006 0.00021 0.00021 182 4ZZ 0.00016 0.00013 0.00018 -0.00017 -0.00029 183 4XY -0.00002 0.00007 -0.00016 0.00063 0.00013 184 4XZ 0.00030 0.00000 0.00009 -0.00012 -0.00065 185 4YZ 0.00039 -0.00050 0.00032 -0.00076 -0.00026 186 22 H 1S -0.00140 -0.00041 -0.00133 0.00171 0.00370 187 2S -0.00091 0.00085 -0.00256 0.00441 0.00852 188 23 H 1S 0.00095 0.00159 0.00263 -0.00399 -0.00816 189 2S 0.00107 0.00182 -0.00088 0.00101 0.01237 106 107 108 109 110 106 2PY 0.38421 107 2PZ 0.00452 0.38879 108 3S -0.00537 -0.02252 0.29976 109 3PX 0.00460 -0.00018 0.00244 0.08951 110 3PY 0.17198 0.01100 -0.00436 0.00266 0.08395 111 3PZ 0.00751 0.17910 -0.00264 0.00666 0.00961 112 4XX 0.01048 0.01142 -0.00009 0.00511 0.00453 113 4YY -0.01545 -0.00086 -0.00537 -0.00016 -0.00608 114 4ZZ 0.00875 -0.00586 -0.00070 -0.00463 0.00345 115 4XY -0.00015 -0.00050 0.00101 0.00710 -0.00021 116 4XZ 0.00049 -0.01178 -0.00187 0.00668 -0.00037 117 4YZ 0.00031 0.01238 0.00258 0.00016 0.00088 118 14 H 1S 0.08992 0.06747 0.08408 0.11433 0.03999 119 2S 0.07552 0.05658 -0.00289 0.09568 0.02891 120 15 H 1S 0.08175 0.17890 0.08949 -0.07947 0.04321 121 2S 0.06841 0.16100 0.01720 -0.07432 0.03591 122 16 C 1S 0.06361 0.00378 0.00711 0.00085 0.01350 123 2S -0.13069 -0.00763 0.00810 -0.00218 -0.04061 124 2PX 0.00046 0.00512 -0.00087 -0.00600 0.00143 125 2PY -0.31698 -0.00156 0.12752 0.00080 -0.14544 126 2PZ 0.00100 0.00871 -0.00385 -0.00206 -0.01659 127 3S -0.12750 -0.00407 -0.02985 -0.00082 -0.03370 128 3PX -0.00089 -0.00207 -0.00079 -0.00681 -0.00038 129 3PY -0.14546 0.01636 0.03373 0.00035 -0.06395 130 3PZ -0.00135 -0.00579 -0.01156 -0.00323 -0.00883 131 4XX 0.00742 0.00047 -0.00463 -0.00048 0.00309 132 4YY -0.00833 0.00033 0.01315 -0.00013 -0.00455 133 4ZZ 0.00846 0.00094 -0.00633 0.00076 0.00447 134 4XY 0.00040 -0.00029 0.00031 0.00568 -0.00013 135 4XZ 0.00064 0.00064 0.00109 -0.00056 0.00065 136 4YZ 0.00033 0.01073 0.00039 -0.00013 0.00027 137 17 H 1S 0.02888 -0.00287 -0.02337 -0.01554 0.01811 138 2S 0.05319 -0.00162 -0.00917 -0.02372 0.02509 139 18 H 1S 0.02710 -0.01639 -0.03095 0.00987 0.01165 140 2S 0.05280 -0.02339 -0.02881 0.01931 0.01970 141 19 O 1S 0.00166 -0.00225 0.01103 0.00319 0.00238 142 2S -0.00437 0.00251 -0.02542 -0.00691 -0.00382 143 2PX 0.00700 -0.00936 0.01731 0.01447 0.01949 144 2PY -0.00553 -0.00174 -0.02974 -0.01731 -0.00818 145 2PZ -0.01083 -0.00319 -0.02442 -0.03556 -0.03437 146 3S -0.00663 0.02082 -0.03651 -0.01579 -0.00653 147 3PX 0.00555 -0.00814 0.01091 0.01124 0.01423 148 3PY -0.00425 -0.00708 -0.01719 -0.00953 -0.00572 149 3PZ -0.00751 -0.00702 -0.01677 -0.02408 -0.02346 150 4XX -0.00045 0.00006 -0.00053 -0.00054 -0.00070 151 4YY -0.00006 -0.00031 0.00119 0.00054 0.00030 152 4ZZ 0.00026 -0.00159 0.00009 0.00062 0.00056 153 4XY -0.00050 0.00086 -0.00053 -0.00021 -0.00084 154 4XZ -0.00041 0.00058 -0.00107 -0.00100 0.00006 155 4YZ 0.00053 0.00018 0.00148 0.00170 0.00149 156 20 O 1S 0.00021 0.00099 -0.00331 0.00045 0.00080 157 2S -0.00128 0.00010 0.01033 -0.00001 -0.00289 158 2PX -0.00151 0.00984 -0.02838 0.00429 -0.00547 159 2PY 0.00438 -0.00089 0.00059 -0.01131 0.00286 160 2PZ -0.00205 -0.00687 0.01539 0.01285 0.00570 161 3S 0.00260 -0.01722 0.01656 -0.00328 -0.00197 162 3PX -0.00063 0.01338 -0.02598 0.00337 -0.00407 163 3PY 0.00467 -0.00305 0.00022 -0.00922 0.00204 164 3PZ -0.00306 -0.00533 0.01568 0.00801 0.00284 165 4XX -0.00001 0.00115 -0.00108 0.00082 0.00012 166 4YY -0.00005 0.00088 0.00010 -0.00026 -0.00002 167 4ZZ -0.00034 0.00014 0.00049 -0.00008 -0.00027 168 4XY 0.00006 0.00049 -0.00072 0.00023 -0.00018 169 4XZ -0.00008 -0.00005 0.00039 -0.00022 -0.00028 170 4YZ -0.00021 0.00006 0.00008 0.00051 0.00011 171 21 C 1S 0.00010 0.00055 0.00315 0.00156 0.00072 172 2S 0.00054 -0.00091 -0.00341 -0.00384 -0.00122 173 2PX -0.00193 0.00244 -0.00038 0.00200 -0.00102 174 2PY 0.00020 -0.00371 0.00630 -0.00181 -0.00064 175 2PZ -0.00507 -0.00502 -0.01896 -0.01106 -0.00568 176 3S -0.00120 -0.00310 -0.00242 -0.00528 -0.00125 177 3PX 0.00455 0.00157 -0.00460 -0.00347 0.00255 178 3PY 0.00084 -0.00194 0.00327 -0.00044 -0.00031 179 3PZ -0.00618 -0.00641 -0.00727 -0.01114 -0.00626 180 4XX -0.00042 0.00005 0.00116 0.00001 -0.00058 181 4YY -0.00024 -0.00017 -0.00038 0.00001 -0.00027 182 4ZZ 0.00042 -0.00016 -0.00062 0.00020 0.00080 183 4XY 0.00017 -0.00025 0.00107 0.00020 0.00083 184 4XZ 0.00003 0.00006 0.00065 -0.00006 0.00033 185 4YZ -0.00024 0.00053 -0.00180 -0.00112 -0.00109 186 22 H 1S -0.00121 0.00096 0.00414 0.00076 -0.00204 187 2S -0.00594 -0.00210 0.00769 0.00135 -0.00578 188 23 H 1S 0.00125 -0.00093 -0.01225 -0.00314 0.00011 189 2S 0.00325 0.00552 -0.00784 0.00795 0.00468 111 112 113 114 115 111 3PZ 0.09198 112 4XX 0.00527 0.00118 113 4YY -0.00102 -0.00036 0.00125 114 4ZZ -0.00209 -0.00016 -0.00034 0.00106 115 4XY 0.00018 0.00038 -0.00003 -0.00036 0.00092 116 4XZ -0.00519 0.00022 0.00004 -0.00031 0.00051 117 4YZ 0.00597 0.00041 -0.00023 -0.00018 0.00002 118 14 H 1S 0.03900 0.01171 -0.00523 -0.00646 0.00959 119 2S 0.02335 0.01090 -0.00319 -0.00635 0.00874 120 15 H 1S 0.08450 0.00247 -0.00561 0.00353 -0.00685 121 2S 0.07347 0.00145 -0.00420 0.00437 -0.00688 122 16 C 1S 0.00381 0.00216 -0.00696 0.00218 0.00000 123 2S -0.01066 -0.00521 0.01203 -0.00498 0.00000 124 2PX -0.00036 -0.00019 -0.00033 0.00063 -0.01184 125 2PY 0.00111 -0.00742 0.00833 -0.00846 0.00043 126 2PZ -0.00582 0.00046 0.00038 0.00089 0.00029 127 3S -0.01160 -0.00463 0.01315 -0.00632 -0.00030 128 3PX -0.00325 -0.00049 -0.00012 0.00075 -0.00567 129 3PY 0.00874 -0.00309 0.00455 -0.00447 -0.00012 130 3PZ -0.00784 -0.00035 0.00082 0.00071 -0.00026 131 4XX -0.00035 0.00015 -0.00015 0.00029 -0.00033 132 4YY 0.00079 -0.00015 -0.00008 -0.00019 0.00003 133 4ZZ 0.00073 0.00029 -0.00019 0.00014 0.00028 134 4XY 0.00026 0.00033 -0.00003 -0.00028 0.00087 135 4XZ 0.00033 -0.00003 -0.00012 0.00007 -0.00043 136 4YZ 0.00533 0.00032 -0.00010 -0.00017 -0.00004 137 17 H 1S -0.00807 -0.00097 0.00185 0.00158 -0.00785 138 2S -0.00409 -0.00070 -0.00149 0.00326 -0.00762 139 18 H 1S -0.01296 0.00041 0.00268 -0.00012 0.00577 140 2S -0.01248 0.00189 -0.00044 0.00060 0.00595 141 19 O 1S 0.00040 0.00000 -0.00008 0.00015 0.00015 142 2S 0.00085 0.00006 0.00025 -0.00026 -0.00040 143 2PX 0.03065 -0.00174 -0.00011 0.00239 0.00070 144 2PY -0.01327 -0.00042 0.00044 0.00002 0.00011 145 2PZ -0.05857 0.00088 0.00066 -0.00208 -0.00115 146 3S 0.00429 0.00011 0.00069 -0.00067 -0.00063 147 3PX 0.02325 -0.00141 -0.00042 0.00225 0.00044 148 3PY -0.01109 -0.00034 0.00030 -0.00003 0.00015 149 3PZ -0.04389 0.00077 0.00072 -0.00203 -0.00083 150 4XX -0.00059 -0.00006 -0.00009 0.00015 -0.00002 151 4YY 0.00060 -0.00003 0.00000 0.00004 -0.00007 152 4ZZ -0.00011 0.00005 0.00005 -0.00008 0.00003 153 4XY -0.00072 0.00009 0.00000 -0.00010 -0.00003 154 4XZ 0.00054 -0.00002 0.00004 0.00001 -0.00008 155 4YZ 0.00231 -0.00001 0.00002 0.00001 0.00005 156 20 O 1S 0.00172 0.00008 -0.00002 -0.00004 -0.00024 157 2S -0.00395 -0.00027 -0.00008 0.00005 0.00059 158 2PX 0.00544 0.00036 0.00094 0.00021 -0.00072 159 2PY -0.00826 -0.00012 -0.00039 0.00080 -0.00027 160 2PZ 0.00171 -0.00001 -0.00072 -0.00165 0.00121 161 3S -0.01488 -0.00070 0.00013 -0.00022 0.00094 162 3PX 0.00692 0.00060 0.00057 0.00019 -0.00049 163 3PY -0.00755 -0.00009 -0.00034 0.00060 -0.00012 164 3PZ 0.00042 -0.00012 -0.00043 -0.00118 0.00088 165 4XX 0.00069 0.00007 -0.00005 -0.00002 0.00006 166 4YY 0.00025 0.00003 -0.00004 0.00004 0.00001 167 4ZZ 0.00035 -0.00004 0.00000 0.00005 -0.00004 168 4XY 0.00030 0.00001 0.00002 0.00002 -0.00001 169 4XZ -0.00015 -0.00001 -0.00001 0.00002 0.00005 170 4YZ 0.00033 0.00000 -0.00006 -0.00001 0.00006 171 21 C 1S -0.00124 -0.00008 -0.00001 -0.00016 0.00018 172 2S 0.00027 -0.00015 -0.00024 0.00045 -0.00028 173 2PX -0.00142 -0.00005 0.00025 -0.00057 0.00040 174 2PY -0.00032 -0.00016 0.00010 0.00022 -0.00030 175 2PZ 0.00130 -0.00021 0.00022 0.00029 -0.00057 176 3S -0.00008 -0.00046 -0.00022 0.00068 -0.00025 177 3PX 0.00194 -0.00024 -0.00005 0.00039 0.00003 178 3PY -0.00204 0.00010 -0.00005 0.00003 0.00029 179 3PZ -0.00755 -0.00035 0.00021 -0.00024 -0.00027 180 4XX -0.00164 0.00007 -0.00002 -0.00016 0.00003 181 4YY -0.00041 -0.00002 0.00003 -0.00002 0.00002 182 4ZZ 0.00195 -0.00004 0.00001 0.00015 -0.00004 183 4XY 0.00076 -0.00008 -0.00004 0.00008 0.00004 184 4XZ 0.00052 -0.00003 0.00001 0.00005 -0.00002 185 4YZ -0.00181 0.00007 0.00004 -0.00007 -0.00002 186 22 H 1S -0.00606 0.00015 0.00002 -0.00071 0.00025 187 2S -0.01266 0.00038 0.00024 -0.00155 0.00032 188 23 H 1S 0.00734 0.00000 -0.00008 0.00067 -0.00044 189 2S 0.01736 0.00030 -0.00003 0.00083 -0.00022 116 117 118 119 120 116 4XZ 0.00128 117 4YZ -0.00041 0.00090 118 14 H 1S 0.00736 0.00335 0.21431 119 2S 0.00845 0.00219 0.17065 0.16972 120 15 H 1S -0.01291 0.00733 -0.02506 -0.05272 0.21401 121 2S -0.01242 0.00648 -0.05129 -0.06031 0.17408 122 16 C 1S -0.00007 0.00025 0.00795 0.00878 0.00824 123 2S 0.00011 -0.00013 -0.02052 -0.01911 -0.01972 124 2PX -0.00061 0.00042 -0.02251 -0.04434 0.01897 125 2PY -0.00064 0.00039 -0.02886 -0.05317 -0.02708 126 2PZ 0.00063 -0.01073 -0.00293 -0.00173 -0.01644 127 3S 0.00108 -0.00035 -0.02341 -0.00923 -0.03092 128 3PX -0.00057 0.00013 -0.01554 -0.02372 0.00986 129 3PY -0.00065 0.00030 -0.01808 -0.02506 -0.01163 130 3PZ 0.00032 -0.00533 -0.00808 -0.00412 -0.01299 131 4XX -0.00003 -0.00032 -0.00097 -0.00069 0.00041 132 4YY -0.00012 0.00010 0.00183 -0.00151 0.00267 133 4ZZ 0.00007 0.00017 0.00158 0.00327 -0.00011 134 4XY 0.00043 -0.00004 0.00785 0.00762 -0.00578 135 4XZ -0.00011 0.00037 -0.00091 -0.00206 0.00211 136 4YZ -0.00036 0.00064 0.00187 0.00153 0.00565 137 17 H 1S -0.00093 -0.00187 -0.02888 -0.03604 0.01710 138 2S -0.00208 -0.00153 -0.03604 -0.04794 0.03330 139 18 H 1S 0.00212 -0.00565 0.01707 0.03325 -0.03223 140 2S 0.00300 -0.00523 0.03128 0.04344 -0.03678 141 19 O 1S 0.00029 -0.00002 0.00265 -0.00420 -0.00208 142 2S -0.00071 -0.00012 -0.00692 0.00485 0.00337 143 2PX 0.00096 0.00012 0.00252 -0.03467 -0.00268 144 2PY 0.00043 -0.00033 -0.00124 0.03466 -0.00077 145 2PZ -0.00066 -0.00092 -0.00618 0.06721 -0.00018 146 3S -0.00143 0.00087 -0.01143 0.01369 0.01619 147 3PX 0.00020 -0.00011 -0.00100 -0.03136 -0.00111 148 3PY 0.00064 -0.00044 0.00104 0.02359 -0.00472 149 3PZ 0.00025 -0.00092 -0.00279 0.05005 -0.00422 150 4XX -0.00021 -0.00002 -0.00091 -0.00058 0.00050 151 4YY -0.00002 -0.00004 -0.00092 -0.00286 -0.00006 152 4ZZ 0.00027 -0.00005 0.00113 0.00097 -0.00160 153 4XY -0.00007 0.00003 0.00002 0.00099 0.00023 154 4XZ -0.00006 0.00002 -0.00135 -0.00108 0.00073 155 4YZ 0.00010 0.00003 0.00066 -0.00230 -0.00028 156 20 O 1S -0.00011 0.00017 -0.00020 -0.00152 0.00064 157 2S 0.00019 -0.00017 0.00087 0.00354 -0.00077 158 2PX -0.00023 0.00090 0.00092 0.00876 0.00189 159 2PY -0.00036 0.00018 -0.00319 0.00633 0.00338 160 2PZ 0.00095 -0.00084 0.00363 -0.00950 -0.00646 161 3S 0.00105 -0.00137 -0.00010 0.00769 -0.00690 162 3PX -0.00035 0.00090 0.00234 0.00927 0.00274 163 3PY -0.00013 -0.00013 -0.00278 0.00558 0.00179 164 3PZ 0.00072 -0.00052 0.00252 -0.00674 -0.00460 165 4XX -0.00001 0.00004 0.00074 0.00060 -0.00008 166 4YY -0.00006 0.00005 0.00002 0.00007 0.00042 167 4ZZ -0.00005 0.00007 -0.00015 -0.00060 0.00038 168 4XY -0.00001 0.00005 0.00008 0.00024 0.00020 169 4XZ -0.00001 -0.00001 -0.00007 0.00017 0.00003 170 4YZ -0.00003 -0.00001 -0.00004 -0.00068 0.00003 171 21 C 1S 0.00034 -0.00007 0.00217 0.00277 -0.00126 172 2S -0.00069 0.00007 -0.00641 -0.00710 0.00368 173 2PX 0.00051 -0.00009 0.00361 0.00869 -0.00234 174 2PY -0.00025 -0.00023 -0.00211 -0.00625 0.00001 175 2PZ -0.00058 -0.00013 -0.00927 -0.00232 0.00345 176 3S -0.00090 0.00008 -0.00932 -0.01086 0.00383 177 3PX -0.00028 0.00000 -0.00512 -0.00297 0.00402 178 3PY 0.00019 -0.00009 0.00371 0.00520 -0.00228 179 3PZ -0.00030 -0.00027 -0.01038 0.00052 0.00162 180 4XX 0.00003 -0.00004 0.00057 0.00159 -0.00048 181 4YY 0.00003 -0.00001 0.00003 0.00074 -0.00020 182 4ZZ -0.00003 0.00005 -0.00045 -0.00226 0.00036 183 4XY 0.00001 0.00000 -0.00028 -0.00144 0.00018 184 4XZ -0.00004 0.00001 -0.00058 -0.00143 0.00032 185 4YZ 0.00001 0.00002 0.00027 0.00336 -0.00007 186 22 H 1S 0.00033 -0.00014 0.00287 0.00816 -0.00222 187 2S 0.00092 -0.00033 0.00714 0.01718 -0.00708 188 23 H 1S -0.00052 0.00015 -0.00382 -0.00700 0.00328 189 2S -0.00011 0.00045 0.00702 -0.00718 0.00122 121 122 123 124 125 121 2S 0.16111 122 16 C 1S 0.00989 2.05103 123 2S -0.02046 -0.05344 0.30657 124 2PX 0.03669 -0.00098 0.00068 0.40827 125 2PY -0.05279 0.00125 0.00049 -0.00485 0.38423 126 2PZ -0.02346 -0.00245 0.00007 -0.00261 -0.00452 127 3S -0.02876 -0.18685 0.28116 -0.00285 0.00540 128 3PX 0.01930 -0.00302 0.00502 0.18887 -0.00463 129 3PY -0.01969 -0.00047 -0.00277 0.00017 0.17201 130 3PZ -0.01251 -0.00204 0.01040 0.00765 -0.00753 131 4XX 0.00189 -0.01778 -0.00010 0.01103 -0.01051 132 4YY -0.00045 -0.01537 -0.00534 -0.00002 0.01545 133 4ZZ 0.00061 -0.01624 -0.00354 -0.01018 -0.00873 134 4XY -0.00596 0.00042 -0.00076 -0.01500 -0.00011 135 4XZ 0.00299 0.00043 -0.00098 0.01462 -0.00049 136 4YZ 0.00522 0.00139 -0.00261 0.00010 0.00037 137 17 H 1S 0.03133 -0.05220 0.10085 0.24298 -0.09021 138 2S 0.04349 -0.00452 0.01854 0.21219 -0.07577 139 18 H 1S -0.03678 -0.05193 0.10013 -0.17743 -0.08192 140 2S -0.04006 -0.00709 0.02107 -0.16321 -0.06856 141 19 O 1S -0.00291 0.00050 -0.00095 0.00022 -0.00021 142 2S 0.00507 -0.00051 0.00129 0.00071 0.00128 143 2PX -0.00877 0.00401 -0.00756 0.00461 0.00148 144 2PY 0.00152 -0.00083 0.00184 0.00437 0.00436 145 2PZ 0.01088 -0.00484 0.00964 0.00320 0.00208 146 3S 0.01622 -0.00476 0.00890 -0.00468 -0.00256 147 3PX -0.00288 0.00426 -0.00889 0.00504 0.00060 148 3PY -0.00331 0.00002 0.00097 0.00516 0.00465 149 3PZ 0.00123 -0.00459 0.00786 0.00273 0.00308 150 4XX 0.00164 0.00047 -0.00037 0.00112 0.00001 151 4YY -0.00002 0.00027 -0.00032 0.00009 0.00005 152 4ZZ -0.00229 0.00023 0.00011 0.00004 0.00034 153 4XY 0.00051 -0.00013 0.00025 -0.00019 0.00006 154 4XZ 0.00056 -0.00004 0.00003 -0.00029 0.00008 155 4YZ -0.00112 0.00013 -0.00003 0.00007 -0.00021 156 20 O 1S 0.00132 -0.00097 0.00159 0.00536 -0.00166 157 2S -0.00118 0.00296 -0.00408 -0.01251 0.00437 158 2PX 0.01402 -0.00522 0.01659 0.02012 -0.00700 159 2PY 0.00442 -0.00080 -0.00167 0.00517 -0.00556 160 2PZ -0.01754 0.00475 -0.01432 -0.02824 0.01086 161 3S -0.01339 0.00117 -0.00632 -0.02770 0.00661 162 3PX 0.01330 -0.00237 0.00986 0.01328 -0.00555 163 3PY 0.00172 -0.00025 -0.00306 -0.00110 -0.00429 164 3PZ -0.01326 0.00261 -0.00813 -0.01853 0.00754 165 4XX 0.00032 0.00037 -0.00078 -0.00055 0.00045 166 4YY 0.00060 0.00027 -0.00068 -0.00065 0.00006 167 4ZZ 0.00057 -0.00009 0.00068 0.00160 -0.00026 168 4XY 0.00065 -0.00017 0.00073 0.00057 -0.00050 169 4XZ -0.00008 0.00039 -0.00067 -0.00213 0.00042 170 4YZ 0.00001 0.00036 -0.00080 -0.00163 0.00053 171 21 C 1S -0.00175 -0.00081 0.00135 0.00374 -0.00011 172 2S 0.00565 0.00178 -0.00413 -0.01046 -0.00054 173 2PX -0.00425 -0.00161 0.00369 0.00642 0.00193 174 2PY -0.00064 0.00015 -0.00016 0.00278 0.00018 175 2PZ 0.00350 0.00324 -0.00473 -0.02057 0.00509 176 3S 0.00623 0.00372 -0.00425 -0.01295 0.00121 177 3PX 0.00355 0.00056 -0.00216 -0.00849 -0.00455 178 3PY -0.00304 0.00121 -0.00177 -0.00453 0.00082 179 3PZ 0.00024 0.00242 -0.00313 -0.02041 0.00620 180 4XX -0.00069 -0.00035 0.00008 0.00052 0.00042 181 4YY -0.00002 -0.00006 0.00021 0.00021 0.00024 182 4ZZ 0.00038 0.00017 -0.00017 -0.00028 -0.00042 183 4XY -0.00023 0.00016 -0.00063 -0.00013 0.00017 184 4XZ 0.00020 0.00009 -0.00012 -0.00065 -0.00003 185 4YZ 0.00058 -0.00032 0.00076 0.00027 -0.00023 186 22 H 1S -0.00368 -0.00133 0.00170 0.00369 0.00121 187 2S -0.01037 -0.00255 0.00440 0.00850 0.00595 188 23 H 1S 0.00479 0.00262 -0.00398 -0.00815 -0.00124 189 2S 0.00334 -0.00088 0.00101 0.01238 -0.00328 126 127 128 129 130 126 2PZ 0.38878 127 3S -0.02250 0.29971 128 3PX -0.00019 0.00245 0.08952 129 3PY -0.01102 0.00435 -0.00269 0.08398 130 3PZ 0.17907 -0.00260 0.00666 -0.00963 0.09194 131 4XX 0.01139 -0.00010 0.00511 -0.00454 0.00525 132 4YY -0.00079 -0.00536 -0.00015 0.00608 -0.00099 133 4ZZ -0.00589 -0.00070 -0.00465 -0.00344 -0.00210 134 4XY 0.00051 -0.00101 -0.00711 -0.00020 -0.00018 135 4XZ -0.01181 -0.00188 0.00666 0.00038 -0.00521 136 4YZ -0.01236 -0.00259 -0.00015 0.00090 -0.00596 137 17 H 1S 0.06716 0.08407 0.11433 -0.04015 0.03887 138 2S 0.05631 -0.00291 0.09568 -0.02902 0.02324 139 18 H 1S 0.17888 0.08950 -0.07945 -0.04329 0.08447 140 2S 0.16099 0.01723 -0.07431 -0.03598 0.07345 141 19 O 1S 0.00099 -0.00332 0.00045 -0.00081 0.00172 142 2S 0.00010 0.01034 -0.00003 0.00291 -0.00395 143 2PX 0.00983 -0.02823 0.00431 0.00547 0.00541 144 2PY 0.00090 -0.00050 0.01128 0.00285 0.00822 145 2PZ -0.00683 0.01530 0.01287 -0.00573 0.00175 146 3S -0.01722 0.01658 -0.00330 0.00201 -0.01489 147 3PX 0.01337 -0.02586 0.00338 0.00407 0.00689 148 3PY 0.00306 -0.00017 0.00921 0.00202 0.00752 149 3PZ -0.00530 0.01560 0.00803 -0.00286 0.00046 150 4XX 0.00115 -0.00108 0.00082 -0.00012 0.00069 151 4YY 0.00088 0.00009 -0.00026 0.00001 0.00025 152 4ZZ 0.00014 0.00049 -0.00008 0.00027 0.00035 153 4XY -0.00049 0.00072 -0.00023 -0.00018 -0.00030 154 4XZ -0.00005 0.00040 -0.00022 0.00028 -0.00015 155 4YZ -0.00006 -0.00008 -0.00051 0.00011 -0.00033 156 20 O 1S -0.00225 0.01102 0.00320 -0.00239 0.00041 157 2S 0.00252 -0.02542 -0.00692 0.00383 0.00084 158 2PX -0.00937 0.01743 0.01448 -0.01954 0.03060 159 2PY 0.00173 0.02973 0.01739 -0.00830 0.01337 160 2PZ -0.00315 -0.02449 -0.03553 0.03449 -0.05844 161 3S 0.02082 -0.03649 -0.01581 0.00655 0.00425 162 3PX -0.00814 0.01101 0.01124 -0.01427 0.02322 163 3PY 0.00708 0.01719 0.00958 -0.00581 0.01116 164 3PZ -0.00698 -0.01682 -0.02406 0.02355 -0.04379 165 4XX 0.00006 -0.00053 -0.00054 0.00070 -0.00058 166 4YY -0.00031 0.00119 0.00055 -0.00030 0.00060 167 4ZZ -0.00159 0.00008 0.00061 -0.00056 -0.00012 168 4XY -0.00086 0.00054 0.00021 -0.00084 0.00072 169 4XZ 0.00058 -0.00107 -0.00100 -0.00006 0.00054 170 4YZ -0.00018 -0.00148 -0.00170 0.00150 -0.00231 171 21 C 1S 0.00055 0.00314 0.00156 -0.00072 -0.00124 172 2S -0.00090 -0.00342 -0.00383 0.00121 0.00029 173 2PX 0.00245 -0.00035 0.00200 0.00103 -0.00145 174 2PY 0.00371 -0.00626 0.00182 -0.00065 0.00031 175 2PZ -0.00499 -0.01892 -0.01105 0.00569 0.00131 176 3S -0.00309 -0.00243 -0.00527 0.00124 -0.00006 177 3PX 0.00157 -0.00456 -0.00346 -0.00254 0.00192 178 3PY 0.00195 -0.00325 0.00046 -0.00033 0.00205 179 3PZ -0.00638 -0.00728 -0.01114 0.00628 -0.00752 180 4XX 0.00005 0.00114 0.00001 0.00058 -0.00164 181 4YY -0.00016 -0.00038 0.00000 0.00027 -0.00041 182 4ZZ -0.00017 -0.00061 0.00021 -0.00080 0.00195 183 4XY 0.00025 -0.00107 -0.00020 0.00084 -0.00076 184 4XZ 0.00006 0.00065 -0.00006 -0.00033 0.00052 185 4YZ -0.00053 0.00180 0.00112 -0.00110 0.00181 186 22 H 1S 0.00096 0.00412 0.00076 0.00205 -0.00606 187 2S -0.00209 0.00762 0.00135 0.00579 -0.01265 188 23 H 1S -0.00093 -0.01221 -0.00314 -0.00012 0.00733 189 2S 0.00550 -0.00776 0.00795 -0.00471 0.01733 131 132 133 134 135 131 4XX 0.00118 132 4YY -0.00036 0.00124 133 4ZZ -0.00016 -0.00034 0.00106 134 4XY -0.00038 0.00003 0.00036 0.00092 135 4XZ 0.00022 0.00004 -0.00031 -0.00051 0.00128 136 4YZ -0.00041 0.00023 0.00018 0.00002 0.00041 137 17 H 1S 0.01171 -0.00520 -0.00648 -0.00962 0.00733 138 2S 0.01089 -0.00317 -0.00636 -0.00877 0.00843 139 18 H 1S 0.00246 -0.00560 0.00353 0.00686 -0.01291 140 2S 0.00144 -0.00419 0.00436 0.00689 -0.01241 141 19 O 1S 0.00008 -0.00002 -0.00004 0.00024 -0.00011 142 2S -0.00027 -0.00008 0.00005 -0.00059 0.00019 143 2PX 0.00036 0.00094 0.00021 0.00072 -0.00023 144 2PY 0.00012 0.00039 -0.00079 -0.00027 0.00035 145 2PZ -0.00001 -0.00072 -0.00165 -0.00122 0.00095 146 3S -0.00070 0.00013 -0.00021 -0.00094 0.00105 147 3PX 0.00060 0.00057 0.00019 0.00049 -0.00035 148 3PY 0.00009 0.00034 -0.00060 -0.00011 0.00013 149 3PZ -0.00012 -0.00043 -0.00118 -0.00089 0.00071 150 4XX 0.00007 -0.00005 -0.00003 -0.00006 -0.00001 151 4YY 0.00003 -0.00004 0.00004 -0.00001 -0.00006 152 4ZZ -0.00004 0.00000 0.00005 0.00004 -0.00005 153 4XY -0.00001 -0.00002 -0.00002 -0.00001 0.00001 154 4XZ -0.00001 -0.00001 0.00002 -0.00005 -0.00001 155 4YZ 0.00000 0.00006 0.00001 0.00006 0.00003 156 20 O 1S 0.00000 -0.00008 0.00015 -0.00015 0.00029 157 2S 0.00006 0.00025 -0.00025 0.00041 -0.00071 158 2PX -0.00174 -0.00011 0.00240 -0.00070 0.00096 159 2PY 0.00042 -0.00044 -0.00002 0.00011 -0.00043 160 2PZ 0.00089 0.00066 -0.00208 0.00115 -0.00066 161 3S 0.00011 0.00069 -0.00067 0.00063 -0.00143 162 3PX -0.00141 -0.00042 0.00225 -0.00045 0.00020 163 3PY 0.00034 -0.00030 0.00003 0.00015 -0.00064 164 3PZ 0.00078 0.00071 -0.00203 0.00084 0.00025 165 4XX -0.00006 -0.00009 0.00016 0.00002 -0.00021 166 4YY -0.00003 0.00000 0.00004 0.00007 -0.00002 167 4ZZ 0.00005 0.00005 -0.00009 -0.00003 0.00027 168 4XY -0.00009 0.00000 0.00010 -0.00003 0.00007 169 4XZ -0.00002 0.00004 0.00001 0.00008 -0.00006 170 4YZ 0.00001 -0.00002 -0.00001 0.00005 -0.00010 171 21 C 1S -0.00008 -0.00001 -0.00016 -0.00018 0.00034 172 2S -0.00015 -0.00024 0.00045 0.00028 -0.00069 173 2PX -0.00005 0.00025 -0.00057 -0.00040 0.00051 174 2PY 0.00016 -0.00010 -0.00022 -0.00031 0.00025 175 2PZ -0.00021 0.00022 0.00029 0.00057 -0.00058 176 3S -0.00046 -0.00022 0.00068 0.00025 -0.00089 177 3PX -0.00024 -0.00005 0.00039 -0.00003 -0.00028 178 3PY -0.00010 0.00005 -0.00003 0.00029 -0.00019 179 3PZ -0.00035 0.00021 -0.00024 0.00027 -0.00030 180 4XX 0.00007 -0.00002 -0.00016 -0.00003 0.00003 181 4YY -0.00002 0.00003 -0.00002 -0.00002 0.00003 182 4ZZ -0.00004 0.00001 0.00015 0.00004 -0.00003 183 4XY 0.00008 0.00004 -0.00008 0.00004 -0.00001 184 4XZ -0.00003 0.00001 0.00005 0.00002 -0.00004 185 4YZ -0.00007 -0.00004 0.00007 -0.00002 -0.00001 186 22 H 1S 0.00015 0.00002 -0.00071 -0.00025 0.00033 187 2S 0.00038 0.00024 -0.00155 -0.00032 0.00092 188 23 H 1S 0.00000 -0.00008 0.00067 0.00044 -0.00052 189 2S 0.00030 -0.00003 0.00083 0.00022 -0.00011 136 137 138 139 140 136 4YZ 0.00090 137 17 H 1S -0.00334 0.21431 138 2S -0.00219 0.17065 0.16973 139 18 H 1S -0.00735 -0.02506 -0.05273 0.21401 140 2S -0.00649 -0.05131 -0.06034 0.17409 0.16113 141 19 O 1S -0.00017 -0.00020 -0.00153 0.00064 0.00132 142 2S 0.00017 0.00087 0.00355 -0.00077 -0.00118 143 2PX -0.00090 0.00091 0.00873 0.00188 0.01400 144 2PY 0.00018 0.00318 -0.00632 -0.00337 -0.00439 145 2PZ 0.00085 0.00365 -0.00949 -0.00646 -0.01753 146 3S 0.00136 -0.00010 0.00771 -0.00690 -0.01339 147 3PX -0.00090 0.00234 0.00925 0.00273 0.01328 148 3PY -0.00013 0.00277 -0.00558 -0.00178 -0.00169 149 3PZ 0.00052 0.00253 -0.00673 -0.00459 -0.01325 150 4XX -0.00004 0.00074 0.00060 -0.00008 0.00032 151 4YY -0.00005 0.00002 0.00007 0.00042 0.00060 152 4ZZ -0.00007 -0.00014 -0.00060 0.00038 0.00057 153 4XY 0.00005 -0.00008 -0.00024 -0.00020 -0.00065 154 4XZ 0.00001 -0.00007 0.00017 0.00003 -0.00008 155 4YZ -0.00001 0.00004 0.00068 -0.00003 -0.00001 156 20 O 1S 0.00002 0.00265 -0.00420 -0.00208 -0.00292 157 2S 0.00012 -0.00693 0.00485 0.00338 0.00508 158 2PX -0.00013 0.00252 -0.03470 -0.00267 -0.00878 159 2PY -0.00033 0.00126 -0.03479 0.00076 -0.00155 160 2PZ 0.00092 -0.00616 0.06718 -0.00019 0.01088 161 3S -0.00087 -0.01145 0.01372 0.01619 0.01624 162 3PX 0.00010 -0.00101 -0.03140 -0.00110 -0.00288 163 3PY -0.00044 -0.00102 -0.02367 0.00472 0.00329 164 3PZ 0.00092 -0.00277 0.05004 -0.00421 0.00124 165 4XX 0.00002 -0.00091 -0.00058 0.00050 0.00164 166 4YY 0.00004 -0.00092 -0.00287 -0.00006 -0.00002 167 4ZZ 0.00005 0.00113 0.00098 -0.00160 -0.00229 168 4XY 0.00002 -0.00002 -0.00099 -0.00023 -0.00052 169 4XZ -0.00002 -0.00136 -0.00108 0.00073 0.00056 170 4YZ 0.00003 -0.00066 0.00229 0.00029 0.00113 171 21 C 1S 0.00007 0.00217 0.00277 -0.00126 -0.00174 172 2S -0.00008 -0.00641 -0.00711 0.00368 0.00564 173 2PX 0.00009 0.00360 0.00870 -0.00234 -0.00423 174 2PY -0.00023 0.00212 0.00626 -0.00001 0.00064 175 2PZ 0.00013 -0.00926 -0.00230 0.00344 0.00349 176 3S -0.00008 -0.00932 -0.01088 0.00383 0.00623 177 3PX 0.00000 -0.00512 -0.00297 0.00402 0.00355 178 3PY -0.00009 -0.00369 -0.00520 0.00228 0.00304 179 3PZ 0.00027 -0.01038 0.00052 0.00162 0.00025 180 4XX 0.00004 0.00057 0.00160 -0.00048 -0.00069 181 4YY 0.00001 0.00003 0.00075 -0.00020 -0.00002 182 4ZZ -0.00005 -0.00045 -0.00227 0.00036 0.00038 183 4XY 0.00000 0.00028 0.00144 -0.00018 0.00023 184 4XZ -0.00001 -0.00058 -0.00143 0.00032 0.00019 185 4YZ 0.00002 -0.00027 -0.00335 0.00007 -0.00058 186 22 H 1S 0.00014 0.00287 0.00816 -0.00221 -0.00367 187 2S 0.00033 0.00713 0.01720 -0.00707 -0.01035 188 23 H 1S -0.00015 -0.00382 -0.00700 0.00328 0.00478 189 2S -0.00045 0.00701 -0.00719 0.00122 0.00333 141 142 143 144 145 141 19 O 1S 2.07618 142 2S -0.17849 0.50283 143 2PX -0.01015 0.02397 0.64517 144 2PY -0.03983 0.07522 0.03065 0.65522 145 2PZ -0.00672 0.00669 -0.14433 0.03037 0.72032 146 3S -0.25097 0.60231 0.03569 0.21774 0.06740 147 3PX -0.00709 0.01619 0.40760 0.04082 -0.16141 148 3PY -0.02452 0.04681 0.04013 0.42093 0.02524 149 3PZ -0.00550 0.00607 -0.14829 0.03572 0.47220 150 4XX -0.01517 -0.00285 -0.01114 0.00439 0.00270 151 4YY -0.01260 -0.00845 0.00199 -0.03990 -0.00149 152 4ZZ -0.01338 -0.00666 0.00489 0.00508 -0.00926 153 4XY 0.00151 -0.00341 -0.02747 -0.00693 0.00420 154 4XZ -0.00388 0.00826 -0.00352 -0.00140 -0.00623 155 4YZ 0.00128 -0.00264 0.00363 -0.00365 -0.02890 156 20 O 1S 0.00109 -0.00195 -0.00528 -0.01023 -0.00818 157 2S -0.00195 0.00450 0.01119 0.02606 0.01356 158 2PX -0.00527 0.01116 0.00487 -0.00248 -0.01335 159 2PY 0.01025 -0.02609 0.00262 0.13372 0.00517 160 2PZ -0.00816 0.01353 -0.01339 -0.00491 -0.00309 161 3S -0.01340 0.02703 0.03647 0.05647 0.06560 162 3PX -0.00758 0.01776 0.01028 -0.00249 -0.00556 163 3PY 0.00396 -0.01068 0.00303 0.10498 0.01100 164 3PZ -0.00896 0.01652 -0.00440 -0.00150 0.00304 165 4XX 0.00036 -0.00048 -0.00151 0.00263 -0.00252 166 4YY 0.00037 -0.00110 0.00121 -0.00225 0.00013 167 4ZZ -0.00009 0.00045 -0.00068 0.00154 -0.00397 168 4XY -0.00078 0.00192 0.00059 -0.00284 -0.00053 169 4XZ 0.00018 -0.00057 -0.00082 0.00315 -0.00109 170 4YZ -0.00067 0.00152 0.00008 -0.00192 0.00007 171 21 C 1S 0.00253 -0.00451 -0.02606 0.05691 -0.02089 172 2S -0.00045 -0.00085 0.05357 -0.12380 0.04193 173 2PX 0.01570 -0.03880 -0.06887 0.15494 -0.05083 174 2PY -0.02602 0.06169 0.13536 -0.21797 0.12315 175 2PZ 0.01269 -0.02982 -0.05470 0.12967 -0.04590 176 3S 0.03009 -0.07563 0.02985 -0.09741 0.02551 177 3PX -0.00455 0.00989 -0.00329 0.06180 -0.04201 178 3PY -0.00230 0.00223 0.05800 -0.02693 0.05437 179 3PZ -0.00388 0.00779 -0.06263 0.04962 0.04153 180 4XX 0.00193 -0.00408 -0.02266 -0.00308 0.00987 181 4YY -0.00584 0.01418 0.01565 0.00301 0.01265 182 4ZZ 0.00242 -0.00462 0.00563 0.00112 -0.02446 183 4XY 0.00411 -0.00981 0.00388 0.02111 -0.01706 184 4XZ -0.00149 0.00385 0.00239 -0.01222 -0.00471 185 4YZ 0.00369 -0.00900 -0.01695 0.01807 0.01156 186 22 H 1S 0.00961 -0.02408 -0.06455 0.01484 0.03289 187 2S 0.00437 -0.01290 -0.11553 0.03384 0.08052 188 23 H 1S 0.00931 -0.02050 0.01842 0.01639 -0.06942 189 2S 0.00624 -0.01122 0.06947 0.03144 -0.15347 146 147 148 149 150 146 3S 0.78075 147 3PX 0.02004 0.26928 148 3PY 0.13589 0.03794 0.27216 149 3PZ 0.04989 -0.13921 0.02465 0.31749 150 4XX -0.00430 -0.00627 0.00237 0.00251 0.00091 151 4YY -0.01841 -0.00012 -0.02515 -0.00239 -0.00023 152 4ZZ -0.00832 0.00390 0.00333 -0.00602 0.00005 153 4XY -0.00450 -0.01701 -0.00532 0.00482 0.00031 154 4XZ 0.00783 -0.00163 -0.00119 -0.00354 0.00009 155 4YZ -0.00457 0.00470 -0.00267 -0.01831 -0.00020 156 20 O 1S -0.01340 -0.00758 -0.00394 -0.00897 0.00036 157 2S 0.02703 0.01777 0.01064 0.01653 -0.00048 158 2PX 0.03649 0.01025 -0.00295 -0.00438 -0.00151 159 2PY -0.05660 0.00259 0.10500 0.00169 -0.00263 160 2PZ 0.06542 -0.00556 -0.01080 0.00303 -0.00252 161 3S 0.08682 0.02980 0.02653 0.05455 -0.00156 162 3PX 0.02983 0.01247 -0.00204 -0.00317 -0.00043 163 3PY -0.02663 0.00210 0.07982 0.00653 -0.00146 164 3PZ 0.05445 -0.00317 -0.00638 0.00587 -0.00165 165 4XX -0.00156 -0.00042 0.00146 -0.00165 0.00043 166 4YY -0.00515 0.00044 -0.00014 -0.00056 -0.00025 167 4ZZ 0.00065 -0.00013 0.00079 -0.00280 -0.00001 168 4XY 0.00246 0.00026 -0.00212 -0.00018 0.00007 169 4XZ -0.00048 -0.00026 0.00195 -0.00058 0.00003 170 4YZ 0.00244 0.00048 -0.00160 -0.00033 0.00000 171 21 C 1S 0.02394 -0.00775 0.03331 -0.00549 -0.00017 172 2S -0.05729 0.01829 -0.07214 0.01195 -0.00016 173 2PX -0.02300 -0.04524 0.09127 -0.01354 0.00923 174 2PY 0.03417 0.05822 -0.13597 0.05892 -0.00197 175 2PZ -0.02400 -0.01609 0.07862 -0.03714 -0.00008 176 3S -0.14018 0.00657 -0.05670 0.00314 0.00151 177 3PX 0.01964 0.00012 0.03680 -0.02167 0.00285 178 3PY -0.00613 0.02781 -0.01415 0.02846 -0.00041 179 3PZ 0.02119 -0.03900 0.02877 0.02887 0.00037 180 4XX -0.00571 -0.01591 -0.00255 0.00880 0.00070 181 4YY 0.02220 0.00916 0.00220 0.00755 -0.00058 182 4ZZ -0.00935 0.00637 0.00087 -0.01719 -0.00021 183 4XY -0.00851 0.00523 0.01366 -0.01053 -0.00001 184 4XZ 0.00181 0.00184 -0.00740 -0.00353 -0.00048 185 4YZ -0.00740 -0.01055 0.01158 0.00952 0.00037 186 22 H 1S -0.03548 -0.05461 0.00705 0.03281 0.00590 187 2S -0.00272 -0.08797 0.01703 0.06959 0.00509 188 23 H 1S -0.04835 0.02304 0.01185 -0.05865 -0.00113 189 2S -0.03384 0.06506 0.02185 -0.11351 -0.00189 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 0.00027 0.00008 0.00022 0.00145 156 20 O 1S 0.00037 -0.00009 0.00078 0.00018 0.00067 157 2S -0.00110 0.00045 -0.00192 -0.00058 -0.00152 158 2PX 0.00120 -0.00069 -0.00058 -0.00082 -0.00008 159 2PY 0.00226 -0.00154 -0.00283 -0.00315 -0.00191 160 2PZ 0.00014 -0.00396 0.00053 -0.00109 -0.00006 161 3S -0.00514 0.00064 -0.00246 -0.00049 -0.00245 162 3PX 0.00044 -0.00014 -0.00026 -0.00026 -0.00048 163 3PY 0.00015 -0.00079 -0.00212 -0.00196 -0.00160 164 3PZ -0.00055 -0.00280 0.00017 -0.00058 0.00034 165 4XX -0.00025 -0.00001 -0.00007 0.00003 0.00000 166 4YY 0.00084 -0.00024 -0.00013 -0.00015 -0.00011 167 4ZZ -0.00024 0.00024 0.00000 0.00009 0.00007 168 4XY 0.00014 0.00000 -0.00029 0.00002 -0.00012 169 4XZ -0.00015 0.00009 -0.00002 0.00004 0.00001 170 4YZ 0.00011 -0.00007 -0.00012 -0.00001 -0.00027 171 21 C 1S -0.00695 0.00038 0.00346 -0.00128 0.00312 172 2S 0.01277 -0.00094 -0.00652 0.00177 -0.00587 173 2PX -0.01219 0.00034 -0.00200 0.00188 0.00457 174 2PY 0.01035 -0.00153 -0.00371 0.00116 -0.00426 175 2PZ -0.00976 0.00864 0.00407 0.00326 -0.00293 176 3S 0.01016 0.00085 -0.00483 0.00059 -0.00462 177 3PX -0.00464 0.00017 -0.00161 0.00134 0.00242 178 3PY 0.00149 0.00027 -0.00228 -0.00016 -0.00217 179 3PZ -0.00392 0.00163 0.00294 0.00143 -0.00305 180 4XX 0.00011 -0.00055 0.00078 0.00001 -0.00004 181 4YY -0.00023 -0.00042 -0.00059 -0.00028 -0.00049 182 4ZZ -0.00002 0.00087 -0.00002 0.00032 0.00070 183 4XY -0.00090 0.00038 -0.00034 -0.00020 0.00059 184 4XZ 0.00092 -0.00018 0.00019 -0.00002 0.00028 185 4YZ -0.00083 0.00005 0.00050 -0.00026 -0.00050 186 22 H 1S -0.00056 -0.00255 -0.00181 0.00101 -0.00002 187 2S -0.00314 -0.00312 0.00187 0.00033 -0.00091 188 23 H 1S 0.00015 0.00587 -0.00053 0.00274 -0.00175 189 2S -0.00156 0.00649 -0.00153 0.00223 0.00290 156 157 158 159 160 156 20 O 1S 2.07618 157 2S -0.17850 0.50284 158 2PX -0.01012 0.02391 0.64517 159 2PY 0.03985 -0.07525 -0.03040 0.65541 160 2PZ -0.00666 0.00657 -0.14437 -0.03037 0.72013 161 3S -0.25095 0.60229 0.03550 -0.21785 0.06712 162 3PX -0.00708 0.01617 0.40758 -0.04053 -0.16149 163 3PY 0.02454 -0.04683 -0.03987 0.42112 -0.02517 164 3PZ -0.00546 0.00601 -0.14836 -0.03569 0.47199 165 4XX -0.01518 -0.00285 -0.01110 -0.00440 0.00269 166 4YY -0.01260 -0.00846 0.00200 0.03991 -0.00150 167 4ZZ -0.01339 -0.00665 0.00488 -0.00508 -0.00919 168 4XY -0.00150 0.00340 0.02749 -0.00691 -0.00421 169 4XZ -0.00388 0.00827 -0.00347 0.00140 -0.00621 170 4YZ -0.00128 0.00263 -0.00364 -0.00361 0.02891 171 21 C 1S 0.00253 -0.00450 -0.02609 -0.05685 -0.02099 172 2S -0.00045 -0.00086 0.05365 0.12366 0.04215 173 2PX 0.01572 -0.03884 -0.06908 -0.15495 -0.05121 174 2PY 0.02598 -0.06160 -0.13537 -0.21731 -0.12340 175 2PZ 0.01273 -0.02993 -0.05504 -0.12993 -0.04637 176 3S 0.03009 -0.07563 0.02991 0.09733 0.02567 177 3PX -0.00454 0.00989 -0.00337 -0.06175 -0.04216 178 3PY 0.00231 -0.00225 -0.05790 -0.02666 -0.05446 179 3PZ -0.00388 0.00778 -0.06276 -0.04970 0.04131 180 4XX 0.00192 -0.00407 -0.02267 0.00311 0.00990 181 4YY -0.00583 0.01413 0.01561 -0.00313 0.01265 182 4ZZ 0.00241 -0.00459 0.00568 -0.00102 -0.02449 183 4XY -0.00411 0.00982 -0.00384 0.02105 0.01710 184 4XZ -0.00150 0.00387 0.00241 0.01228 -0.00466 185 4YZ -0.00371 0.00903 0.01698 0.01807 -0.01144 186 22 H 1S 0.00961 -0.02408 -0.06456 -0.01485 0.03285 187 2S 0.00437 -0.01290 -0.11555 -0.03390 0.08044 188 23 H 1S 0.00931 -0.02050 0.01840 -0.01629 -0.06943 189 2S 0.00624 -0.01122 0.06941 -0.03122 -0.15347 161 162 163 164 165 161 3S 0.78069 162 3PX 0.01994 0.26927 163 3PY -0.13598 -0.03770 0.27231 164 3PZ 0.04973 -0.13929 -0.02460 0.31731 165 4XX -0.00429 -0.00625 -0.00238 0.00250 0.00091 166 4YY -0.01843 -0.00010 0.02517 -0.00240 -0.00023 167 4ZZ -0.00831 0.00389 -0.00333 -0.00598 0.00005 168 4XY 0.00447 0.01702 -0.00530 -0.00483 -0.00031 169 4XZ 0.00783 -0.00160 0.00119 -0.00353 0.00009 170 4YZ 0.00455 -0.00471 -0.00264 0.01831 0.00020 171 21 C 1S 0.02394 -0.00777 -0.03329 -0.00555 -0.00018 172 2S -0.05729 0.01834 0.07210 0.01208 -0.00015 173 2PX -0.02303 -0.04535 -0.09130 -0.01376 0.00923 174 2PY -0.03411 -0.05826 -0.13562 -0.05907 0.00196 175 2PZ -0.02408 -0.01625 -0.07879 -0.03738 -0.00008 176 3S -0.14017 0.00660 0.05668 0.00323 0.00152 177 3PX 0.01963 0.00008 -0.03678 -0.02176 0.00286 178 3PY 0.00609 -0.02775 -0.01400 -0.02851 0.00041 179 3PZ 0.02121 -0.03906 -0.02882 0.02875 0.00036 180 4XX -0.00569 -0.01591 0.00256 0.00881 0.00070 181 4YY 0.02216 0.00913 -0.00227 0.00756 -0.00058 182 4ZZ -0.00933 0.00640 -0.00081 -0.01722 -0.00021 183 4XY 0.00853 -0.00520 0.01362 0.01056 0.00001 184 4XZ 0.00183 0.00184 0.00744 -0.00350 -0.00048 185 4YZ 0.00747 0.01056 0.01159 -0.00944 -0.00037 186 22 H 1S -0.03547 -0.05462 -0.00706 0.03278 0.00590 187 2S -0.00269 -0.08798 -0.01709 0.06954 0.00509 188 23 H 1S -0.04837 0.02303 -0.01177 -0.05865 -0.00113 189 2S -0.03389 0.06503 -0.02171 -0.11350 -0.00189 166 167 168 169 170 166 4YY 0.00284 167 4ZZ -0.00018 0.00080 168 4XY -0.00023 0.00027 0.00152 169 4XZ -0.00003 0.00010 -0.00013 0.00046 170 4YZ -0.00015 -0.00026 0.00008 -0.00022 0.00145 171 21 C 1S -0.00694 0.00038 -0.00347 -0.00129 -0.00314 172 2S 0.01274 -0.00092 0.00653 0.00178 0.00590 173 2PX -0.01218 0.00033 0.00198 0.00188 -0.00460 174 2PY -0.01031 0.00151 -0.00371 -0.00118 -0.00429 175 2PZ -0.00978 0.00866 -0.00410 0.00326 0.00288 176 3S 0.01014 0.00087 0.00484 0.00061 0.00464 177 3PX -0.00463 0.00016 0.00160 0.00134 -0.00243 178 3PY -0.00147 -0.00028 -0.00227 0.00015 -0.00218 179 3PZ -0.00393 0.00163 -0.00295 0.00143 0.00303 180 4XX 0.00011 -0.00055 -0.00078 0.00001 0.00004 181 4YY -0.00024 -0.00042 0.00059 -0.00028 0.00049 182 4ZZ -0.00002 0.00087 0.00002 0.00032 -0.00070 183 4XY 0.00090 -0.00037 -0.00034 0.00020 0.00059 184 4XZ 0.00093 -0.00018 -0.00019 -0.00002 -0.00028 185 4YZ 0.00083 -0.00005 0.00051 0.00026 -0.00049 186 22 H 1S -0.00057 -0.00255 0.00180 0.00101 0.00003 187 2S -0.00314 -0.00312 -0.00188 0.00033 0.00091 188 23 H 1S 0.00014 0.00588 0.00053 0.00274 0.00173 189 2S -0.00155 0.00648 0.00152 0.00223 -0.00292 171 172 173 174 175 171 21 C 1S 2.05026 172 2S -0.06625 0.34527 173 2PX -0.01677 0.03086 0.41375 174 2PY 0.00002 -0.00003 -0.00002 0.28615 175 2PZ -0.01391 0.02448 -0.04564 -0.00012 0.43025 176 3S -0.15485 0.26802 0.04862 -0.00006 0.04446 177 3PX -0.00885 0.02082 0.15120 -0.00002 -0.01032 178 3PY 0.00001 -0.00003 -0.00002 0.07633 -0.00006 179 3PZ -0.00985 0.01968 -0.00460 -0.00006 0.14692 180 4XX -0.01755 -0.00015 0.01936 -0.00001 -0.01354 181 4YY -0.01289 -0.01084 -0.01728 0.00006 -0.01425 182 4ZZ -0.01808 0.00087 -0.00529 -0.00005 0.02498 183 4XY 0.00000 0.00000 -0.00001 -0.02186 -0.00001 184 4XZ 0.00141 -0.00310 -0.01689 -0.00001 -0.00727 185 4YZ 0.00001 -0.00001 -0.00001 -0.01759 -0.00006 186 22 H 1S -0.06080 0.12645 0.26025 -0.00001 -0.09724 187 2S -0.01284 0.03653 0.20701 0.00000 -0.09002 188 23 H 1S -0.06117 0.12669 -0.04751 -0.00024 0.27270 189 2S -0.01243 0.03678 -0.05627 -0.00019 0.22141 176 177 178 179 180 176 3S 0.24105 177 3PX 0.01740 0.06178 178 3PY -0.00003 -0.00001 0.02824 179 3PZ 0.01837 -0.00186 -0.00003 0.06598 180 4XX 0.00195 0.00497 0.00000 -0.00070 0.00298 181 4YY -0.01285 -0.00564 0.00001 -0.00463 -0.00106 182 4ZZ 0.00369 -0.00020 -0.00001 0.00437 -0.00152 183 4XY 0.00000 0.00000 -0.00446 0.00000 0.00000 184 4XZ -0.00487 -0.00561 0.00000 -0.00354 -0.00051 185 4YZ -0.00002 0.00000 -0.00322 -0.00001 0.00000 186 22 H 1S 0.11099 0.09152 -0.00002 -0.01244 0.01811 187 2S 0.03442 0.06489 -0.00002 -0.00122 0.01906 188 23 H 1S 0.11462 -0.00619 -0.00008 0.08428 -0.01191 189 2S 0.03796 -0.00509 -0.00004 0.04643 -0.01577 181 182 183 184 185 181 4YY 0.00328 182 4ZZ -0.00126 0.00313 183 4XY 0.00000 0.00000 0.00256 184 4XZ 0.00070 0.00017 0.00000 0.00121 185 4YZ 0.00000 0.00000 0.00089 0.00000 0.00235 186 22 H 1S -0.01218 -0.00985 0.00000 -0.00985 0.00000 187 2S -0.00778 -0.01302 -0.00001 -0.00807 0.00001 188 23 H 1S -0.01208 0.02013 0.00000 -0.00306 -0.00003 189 2S -0.00799 0.02236 0.00001 0.00002 -0.00003 186 187 188 189 186 22 H 1S 0.22294 187 2S 0.17146 0.16170 188 23 H 1S -0.04414 -0.07675 0.22259 189 2S -0.08442 -0.10988 0.17751 0.18520 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05281 2 2S -0.01340 0.32267 3 2PX 0.00000 0.00000 0.37616 4 2PY 0.00000 0.00000 0.00000 0.41172 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38735 6 3S -0.03015 0.20196 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10028 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07898 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10132 10 4XX -0.00116 -0.00602 0.00000 0.00000 0.00000 11 4YY -0.00135 -0.00211 0.00000 0.00000 0.00000 12 4ZZ -0.00123 -0.00449 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 C 1S 0.00000 -0.00057 -0.00140 -0.00060 -0.00088 17 2S -0.00053 0.01123 0.02025 0.00927 0.01267 18 2PX -0.00132 0.02034 0.00208 0.01748 0.03750 19 2PY -0.00063 0.00868 0.01704 -0.00045 0.00692 20 2PZ -0.00089 0.01335 0.03189 0.00917 0.00068 21 3S -0.00052 0.01125 0.02303 0.00564 0.01237 22 3PX -0.00090 0.01200 0.00116 0.00773 0.01950 23 3PY -0.00052 0.00622 0.00727 -0.00015 0.00224 24 3PZ -0.00035 0.00405 0.01354 0.00384 0.00205 25 4XX -0.00004 0.00053 -0.00101 0.00076 0.00130 26 4YY 0.00002 -0.00043 -0.00026 -0.00022 -0.00017 27 4ZZ 0.00000 -0.00018 0.00038 0.00015 -0.00069 28 4XY -0.00007 0.00081 0.00030 -0.00002 0.00116 29 4XZ -0.00012 0.00120 0.00040 0.00093 0.00003 30 4YZ -0.00006 0.00064 0.00119 -0.00001 0.00007 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 0.00000 -0.00031 -0.00006 33 2PX 0.00000 -0.00010 0.00001 -0.00025 -0.00010 34 2PY 0.00000 -0.00024 -0.00003 -0.00052 -0.00004 35 2PZ 0.00000 -0.00006 -0.00007 -0.00011 0.00000 36 3S 0.00003 -0.00116 -0.00125 -0.00158 -0.00089 37 3PX 0.00003 -0.00083 -0.00001 -0.00122 -0.00095 38 3PY 0.00004 -0.00145 -0.00065 0.00079 -0.00030 39 3PZ 0.00004 -0.00058 -0.00109 -0.00153 -0.00023 40 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00001 41 4YY 0.00000 0.00003 0.00001 0.00013 0.00000 42 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00006 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00001 0.00004 0.00000 46 4 C 1S 0.00000 -0.00048 0.00000 -0.00260 0.00000 47 2S -0.00048 0.00984 0.00000 0.04013 0.00000 48 2PX 0.00000 0.00000 0.01253 0.00000 0.00000 49 2PY -0.00260 0.04013 0.00000 0.09631 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.01026 51 3S -0.00020 0.01187 0.00000 0.03132 0.00001 52 3PX 0.00000 0.00000 0.02373 0.00000 0.00000 53 3PY -0.00168 0.02395 0.00000 0.01764 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00001 0.01948 55 4XX 0.00000 -0.00044 0.00000 -0.00107 0.00000 56 4YY -0.00026 0.00350 0.00000 0.00205 0.00000 57 4ZZ 0.00000 -0.00045 0.00000 -0.00108 0.00000 58 4XY 0.00000 0.00000 0.00200 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00211 61 5 H 1S -0.00203 0.03114 0.02932 0.02462 0.04428 62 2S -0.00130 0.01231 0.01959 0.01584 0.03016 63 6 H 1S 0.00000 -0.00017 -0.00007 -0.00056 -0.00007 64 2S 0.00020 -0.00270 -0.00102 -0.00826 -0.00141 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00001 -0.00008 0.00000 0.00000 67 2PX 0.00000 -0.00007 -0.00020 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 70 3S 0.00002 -0.00048 -0.00262 0.00000 -0.00017 71 3PX 0.00009 -0.00106 -0.00088 0.00000 0.00001 72 3PY 0.00000 0.00000 0.00000 -0.00005 0.00000 73 3PZ 0.00000 -0.00014 -0.00047 0.00000 -0.00013 74 4XX 0.00000 0.00000 0.00005 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 -0.00003 0.00000 -0.00001 81 2S 0.00000 -0.00010 -0.00092 0.00006 -0.00013 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 84 2PX 0.00000 -0.00001 -0.00008 -0.00001 -0.00001 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 87 3S 0.00001 -0.00016 -0.00112 -0.00012 -0.00009 88 3PX 0.00001 -0.00037 -0.00272 -0.00029 -0.00023 89 3PY 0.00000 -0.00005 0.00087 0.00001 0.00008 90 3PZ 0.00000 -0.00002 -0.00031 -0.00005 0.00038 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00017 -0.00001 0.00005 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 0.00002 0.00051 0.00001 101 12 H 1S 0.00000 -0.00016 -0.00017 -0.00044 -0.00007 102 2S 0.00017 -0.00235 -0.00240 -0.00629 -0.00033 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 107 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00003 108 3S 0.00002 -0.00039 -0.00012 -0.00036 -0.00033 109 3PX 0.00000 -0.00005 0.00002 -0.00003 -0.00011 110 3PY 0.00001 -0.00021 -0.00047 0.00009 0.00008 111 3PZ 0.00002 -0.00030 0.00034 -0.00074 -0.00039 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 -0.00002 -0.00001 0.00011 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 124 2PX 0.00000 -0.00007 -0.00001 0.00000 -0.00021 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00017 -0.00030 0.00000 -0.00023 127 3S 0.00003 -0.00072 -0.00009 0.00002 -0.00374 128 3PX 0.00004 -0.00064 -0.00002 -0.00002 -0.00097 129 3PY 0.00000 0.00003 0.00001 0.00012 0.00009 130 3PZ 0.00012 -0.00212 -0.00313 0.00004 -0.00191 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00003 0.00000 -0.00001 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00000 0.00007 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00015 0.00002 0.00002 0.00040 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 140 2S 0.00000 -0.00007 0.00009 0.00000 -0.00047 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 0.00001 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 O 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 0.00000 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 0.00001 0.00000 0.00000 162 3PX 0.00000 0.00001 0.00002 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 6 7 8 9 10 6 3S 0.25651 7 3PX 0.00000 0.11421 8 3PY 0.00000 0.00000 0.06130 9 3PZ 0.00000 0.00000 0.00000 0.10683 10 4XX -0.00336 0.00000 0.00000 0.00000 0.00089 11 4YY -0.00180 0.00000 0.00000 0.00000 -0.00009 12 4ZZ -0.00184 0.00000 0.00000 0.00000 0.00008 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 C 1S 0.00096 -0.00030 -0.00034 0.00043 -0.00003 17 2S 0.00473 0.01020 0.00244 0.00222 0.00044 18 2PX 0.00969 0.00203 0.01165 0.01560 -0.00079 19 2PY 0.01167 0.00728 0.00108 0.00050 0.00069 20 2PZ 0.00544 0.01119 0.00379 0.00351 0.00099 21 3S -0.02022 0.01071 -0.00089 -0.00140 0.00122 22 3PX -0.00121 0.01231 0.00971 0.01464 -0.00115 23 3PY 0.00447 0.00357 0.00214 -0.00102 0.00051 24 3PZ -0.00160 0.00864 0.00029 0.01109 0.00142 25 4XX 0.00117 -0.00155 0.00070 0.00184 -0.00001 26 4YY -0.00156 -0.00031 -0.00043 -0.00019 -0.00005 27 4ZZ 0.00065 0.00156 -0.00022 -0.00119 0.00005 28 4XY 0.00020 0.00001 0.00000 0.00014 -0.00003 29 4XZ 0.00042 -0.00002 0.00017 0.00003 -0.00002 30 4YZ 0.00019 0.00017 -0.00001 0.00003 0.00000 31 3 C 1S -0.00004 -0.00008 0.00010 -0.00005 0.00000 32 2S -0.00114 0.00063 -0.00277 -0.00014 0.00000 33 2PX 0.00126 -0.00035 0.00122 0.00002 0.00000 34 2PY -0.00555 -0.00009 -0.00556 0.00005 0.00000 35 2PZ 0.00040 -0.00007 -0.00030 -0.00055 0.00000 36 3S -0.00134 -0.00107 -0.00400 0.00038 -0.00001 37 3PX 0.00417 -0.00227 0.00339 -0.00078 0.00009 38 3PY -0.00733 -0.00087 -0.00180 0.00071 0.00001 39 3PZ -0.00092 -0.00202 -0.00272 -0.00303 -0.00006 40 4XX -0.00005 -0.00017 -0.00005 0.00021 0.00000 41 4YY 0.00045 0.00004 0.00068 -0.00003 0.00000 42 4ZZ -0.00015 0.00013 -0.00026 -0.00009 0.00000 43 4XY 0.00010 0.00000 0.00012 0.00003 0.00000 44 4XZ -0.00001 -0.00001 0.00000 0.00001 0.00000 45 4YZ 0.00005 0.00005 0.00006 0.00000 0.00000 46 4 C 1S -0.00020 0.00000 -0.00168 0.00000 0.00000 47 2S 0.01186 0.00000 0.02393 0.00000 -0.00044 48 2PX 0.00000 0.02372 0.00000 0.00000 0.00000 49 2PY 0.03134 0.00000 0.01764 -0.00001 -0.00107 50 2PZ -0.00001 0.00000 0.00000 0.01950 0.00000 51 3S -0.00808 0.00000 0.01025 0.00001 -0.00151 52 3PX 0.00000 0.03719 0.00001 0.00000 0.00000 53 3PY 0.01028 -0.00001 0.00165 0.00000 -0.00160 54 3PZ -0.00001 0.00000 0.00000 0.02986 0.00000 55 4XX -0.00151 0.00000 -0.00160 0.00000 0.00001 56 4YY 0.00390 0.00000 0.00105 0.00000 -0.00003 57 4ZZ -0.00126 0.00000 -0.00109 0.00000 0.00001 58 4XY 0.00000 0.00085 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00093 0.00000 61 5 H 1S 0.04488 0.00942 0.01068 0.01902 -0.00018 62 2S 0.03978 0.00698 0.00823 0.01795 0.00055 63 6 H 1S -0.00415 0.00028 -0.00325 0.00017 0.00000 64 2S -0.01709 0.00085 -0.01373 -0.00028 0.00012 65 7 C 1S 0.00003 0.00014 0.00000 0.00001 0.00000 66 2S -0.00075 -0.00283 0.00000 -0.00009 0.00000 67 2PX 0.00009 -0.00271 0.00000 -0.00030 0.00004 68 2PY 0.00000 0.00000 -0.00011 0.00000 0.00000 69 2PZ -0.00009 -0.00027 0.00000 -0.00006 0.00000 70 3S -0.00105 -0.01256 0.00000 -0.00088 0.00011 71 3PX -0.00162 -0.00536 0.00000 -0.00031 0.00058 72 3PY 0.00000 -0.00001 -0.00011 0.00000 0.00000 73 3PZ -0.00012 -0.00116 0.00000 0.00099 0.00007 74 4XX -0.00007 0.00049 0.00000 0.00008 0.00000 75 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 76 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 78 4XZ 0.00001 0.00003 0.00000 -0.00002 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00013 -0.00128 0.00002 -0.00054 0.00000 81 2S 0.00016 -0.00243 0.00037 -0.00134 -0.00007 82 9 C 1S 0.00000 0.00004 0.00001 0.00000 0.00000 83 2S 0.00002 -0.00072 -0.00011 -0.00008 0.00000 84 2PX -0.00080 -0.00360 -0.00061 -0.00027 0.00000 85 2PY 0.00003 0.00026 -0.00001 0.00004 0.00000 86 2PZ -0.00005 -0.00035 -0.00003 0.00032 0.00000 87 3S -0.00179 -0.00690 -0.00140 -0.00056 0.00001 88 3PX -0.00276 -0.01053 -0.00186 -0.00110 0.00002 89 3PY 0.00000 0.00394 -0.00003 0.00034 -0.00001 90 3PZ -0.00046 -0.00165 -0.00023 0.00224 0.00000 91 4XX -0.00001 0.00004 -0.00001 0.00000 0.00000 92 4YY -0.00001 -0.00005 0.00000 0.00000 0.00000 93 4ZZ 0.00001 0.00004 0.00000 0.00000 0.00000 94 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 95 4XZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 96 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 97 10 H 1S 0.00001 0.00004 0.00002 0.00001 0.00000 98 2S 0.00013 0.00134 0.00026 0.00051 0.00001 99 11 H 1S 0.00014 0.00000 0.00031 0.00000 0.00000 100 2S 0.00214 0.00013 0.00379 -0.00002 0.00000 101 12 H 1S -0.00434 -0.00163 -0.00082 -0.00046 -0.00001 102 2S -0.01432 -0.00559 -0.00280 -0.00005 -0.00027 103 13 C 1S 0.00001 0.00000 0.00001 0.00002 0.00000 104 2S -0.00037 0.00008 -0.00019 -0.00054 0.00000 105 2PX -0.00011 0.00006 -0.00031 -0.00012 0.00000 106 2PY -0.00022 -0.00036 0.00008 0.00011 0.00000 107 2PZ -0.00141 -0.00004 -0.00079 -0.00142 0.00000 108 3S -0.00429 -0.00060 -0.00230 -0.00141 -0.00002 109 3PX -0.00050 0.00001 -0.00074 -0.00025 -0.00001 110 3PY -0.00143 -0.00139 0.00003 0.00078 -0.00002 111 3PZ -0.00502 0.00021 -0.00236 -0.00298 0.00001 112 4XX 0.00004 0.00001 0.00003 0.00004 0.00000 113 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 114 4ZZ -0.00005 -0.00002 -0.00008 0.00002 0.00000 115 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 116 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 117 4YZ 0.00001 0.00000 0.00001 0.00003 0.00000 118 14 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 119 2S 0.00034 0.00028 0.00037 -0.00009 0.00000 120 15 H 1S 0.00004 0.00000 -0.00002 0.00012 0.00000 121 2S 0.00057 -0.00013 -0.00023 0.00167 0.00000 122 16 C 1S 0.00002 0.00000 0.00000 0.00014 0.00000 123 2S -0.00038 0.00021 -0.00003 -0.00210 0.00000 124 2PX -0.00079 0.00012 -0.00007 -0.00211 0.00000 125 2PY -0.00002 -0.00002 0.00018 0.00001 0.00000 126 2PZ 0.00011 -0.00019 -0.00013 0.00052 0.00000 127 3S 0.00222 0.00333 -0.00013 -0.01006 0.00009 128 3PX -0.00090 0.00003 -0.00011 -0.00262 0.00000 129 3PY 0.00008 -0.00005 0.00091 0.00015 0.00000 130 3PZ 0.00226 -0.00113 -0.00011 0.00159 0.00000 131 4XX 0.00007 -0.00006 0.00001 0.00026 0.00000 132 4YY -0.00007 -0.00005 0.00000 -0.00004 0.00000 133 4ZZ 0.00002 0.00023 -0.00001 -0.00019 0.00000 134 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 135 4XZ 0.00007 -0.00003 0.00001 0.00029 0.00000 136 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 137 17 H 1S 0.00005 -0.00002 0.00004 0.00014 0.00000 138 2S 0.00087 -0.00066 0.00043 0.00250 -0.00001 139 18 H 1S -0.00013 0.00008 -0.00001 -0.00094 0.00000 140 2S -0.00114 0.00026 -0.00007 -0.00368 0.00002 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 0.00002 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 0.00004 0.00014 0.00002 -0.00001 0.00000 147 3PX 0.00011 0.00055 0.00009 -0.00005 0.00000 148 3PY 0.00004 0.00008 0.00001 0.00001 0.00000 149 3PZ -0.00001 -0.00005 0.00000 -0.00003 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 158 2PX 0.00001 0.00002 0.00001 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 161 3S 0.00003 0.00041 0.00004 -0.00005 0.00000 162 3PX 0.00019 0.00052 0.00010 0.00001 0.00000 163 3PY -0.00006 -0.00007 0.00001 -0.00001 0.00000 164 3PZ -0.00007 -0.00007 -0.00001 0.00007 0.00000 165 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 166 4YY 0.00000 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00002 -0.00006 0.00001 0.00000 0.00000 177 3PX -0.00001 -0.00002 0.00001 0.00001 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ -0.00001 -0.00006 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00002 -0.00005 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00109 12 4ZZ -0.00004 0.00083 13 4XY 0.00000 0.00000 0.00099 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 16 2 C 1S 0.00001 0.00000 -0.00008 -0.00009 -0.00007 17 2S -0.00044 0.00006 0.00082 0.00097 0.00068 18 2PX -0.00029 0.00047 0.00025 0.00038 0.00128 19 2PY -0.00024 0.00022 -0.00001 0.00102 -0.00001 20 2PZ -0.00034 -0.00053 0.00119 -0.00006 0.00005 21 3S -0.00081 -0.00051 0.00050 0.00026 0.00033 22 3PX 0.00014 0.00083 -0.00001 -0.00001 0.00030 23 3PY -0.00057 -0.00022 -0.00001 0.00009 0.00003 24 3PZ -0.00055 -0.00081 0.00025 0.00002 0.00004 25 4XX -0.00003 0.00001 0.00000 0.00001 -0.00008 26 4YY 0.00004 -0.00005 0.00000 -0.00010 0.00000 27 4ZZ -0.00005 0.00001 -0.00010 0.00001 -0.00002 28 4XY 0.00000 -0.00004 0.00001 0.00000 0.00001 29 4XZ -0.00004 0.00001 -0.00002 0.00004 0.00001 30 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00002 0.00000 0.00001 33 2PX 0.00001 0.00000 0.00000 0.00000 0.00005 34 2PY 0.00006 0.00000 0.00006 0.00000 0.00002 35 2PZ 0.00002 0.00000 0.00003 0.00000 0.00000 36 3S 0.00010 0.00004 0.00015 0.00001 0.00009 37 3PX -0.00007 -0.00002 0.00001 0.00000 0.00017 38 3PY 0.00013 0.00001 0.00015 0.00001 0.00005 39 3PZ 0.00006 0.00005 0.00011 0.00000 0.00002 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 47 2S 0.00350 -0.00045 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00200 0.00000 0.00000 49 2PY 0.00205 -0.00108 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00211 51 3S 0.00391 -0.00126 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00085 0.00000 0.00000 53 3PY 0.00105 -0.00109 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00093 55 4XX -0.00003 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00008 -0.00004 0.00000 0.00000 0.00000 57 4ZZ -0.00004 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00012 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00020 61 5 H 1S -0.00077 0.00105 0.00139 0.00183 0.00208 62 2S -0.00124 0.00199 0.00032 0.00031 0.00048 63 6 H 1S 0.00002 0.00000 0.00003 0.00000 0.00005 64 2S -0.00016 0.00013 0.00015 0.00000 0.00023 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00004 0.00000 0.00000 0.00000 0.00000 71 3PX -0.00013 -0.00015 0.00000 0.00001 0.00000 72 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 73 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 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 0.00001 0.00004 -0.00002 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00001 -0.00001 -0.00002 0.00000 0.00000 88 3PX -0.00001 0.00000 0.00002 0.00000 0.00000 89 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 101 12 H 1S 0.00008 -0.00001 0.00004 -0.00001 0.00002 102 2S 0.00090 -0.00022 0.00009 -0.00008 0.00007 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00003 0.00003 0.00000 -0.00001 -0.00003 109 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 110 3PY 0.00004 -0.00002 0.00000 -0.00002 0.00001 111 3PZ -0.00002 0.00003 -0.00003 0.00000 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00001 0.00000 124 2PX 0.00000 0.00002 0.00000 0.00001 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00006 0.00000 0.00005 0.00000 127 3S -0.00011 0.00018 0.00000 0.00007 0.00000 128 3PX -0.00003 0.00016 0.00000 0.00001 0.00000 129 3PY 0.00000 0.00000 -0.00003 0.00000 -0.00001 130 3PZ -0.00013 0.00050 -0.00001 0.00018 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00004 0.00000 -0.00001 -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 0.00000 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 C 1S 2.05539 17 2S -0.01307 0.32426 18 2PX 0.00000 0.00000 0.36204 19 2PY 0.00000 0.00000 0.00000 0.40929 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38253 21 3S -0.03818 0.23926 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10858 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07771 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09771 25 4XX -0.00091 -0.00868 0.00000 0.00000 0.00000 26 4YY -0.00143 0.00094 0.00000 0.00000 0.00000 27 4ZZ -0.00110 -0.00513 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00007 0.00000 -0.00022 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S 0.00008 -0.00090 0.00000 -0.00118 0.00000 37 3PX 0.00000 0.00000 -0.00148 0.00000 0.00000 38 3PY 0.00013 -0.00076 0.00000 0.00115 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 -0.00010 -0.00024 -0.00006 48 2PX 0.00000 0.00000 0.00001 -0.00003 -0.00007 49 2PY 0.00000 -0.00031 -0.00025 -0.00052 -0.00011 50 2PZ 0.00000 -0.00006 -0.00010 -0.00004 0.00000 51 3S -0.00004 -0.00114 0.00126 -0.00555 0.00040 52 3PX -0.00008 0.00063 -0.00036 -0.00008 -0.00007 53 3PY 0.00010 -0.00277 0.00123 -0.00558 -0.00029 54 3PZ -0.00005 -0.00014 0.00002 0.00006 -0.00056 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00001 0.00006 0.00002 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00002 0.00000 0.00006 0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00005 0.00002 0.00000 61 5 H 1S 0.00000 -0.00019 -0.00036 0.00000 -0.00035 62 2S 0.00026 -0.00339 -0.00590 0.00001 -0.00530 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00013 0.00023 0.00018 0.00012 65 7 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 66 2S 0.00000 -0.00022 0.00044 0.00006 0.00014 67 2PX 0.00000 0.00019 0.00409 0.00073 0.00178 68 2PY 0.00000 -0.00004 0.00045 -0.00002 0.00011 69 2PZ 0.00000 0.00024 0.00285 0.00032 0.00071 70 3S 0.00026 -0.00044 0.00421 0.00165 -0.00085 71 3PX 0.00004 -0.00086 0.00891 0.00223 0.00758 72 3PY 0.00000 -0.00060 0.00145 0.00048 0.00107 73 3PZ 0.00006 0.00096 0.01019 0.00112 0.00028 74 4XX 0.00000 0.00008 0.00019 0.00005 0.00018 75 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 76 4ZZ 0.00000 -0.00001 -0.00004 0.00000 -0.00003 77 4XY 0.00000 0.00002 0.00005 0.00000 0.00003 78 4XZ 0.00000 0.00006 0.00019 0.00003 0.00003 79 4YZ 0.00000 0.00002 0.00003 0.00000 0.00001 80 8 H 1S 0.00000 -0.00005 -0.00009 0.00000 -0.00012 81 2S 0.00007 -0.00110 -0.00183 0.00002 -0.00254 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 84 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 85 2PY 0.00000 0.00000 -0.00003 -0.00002 -0.00001 86 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 87 3S 0.00000 -0.00040 -0.00020 -0.00091 0.00021 88 3PX 0.00002 -0.00048 -0.00020 -0.00027 -0.00038 89 3PY -0.00001 -0.00012 -0.00030 -0.00069 0.00026 90 3PZ 0.00000 -0.00036 -0.00038 -0.00021 0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00002 0.00004 0.00005 0.00006 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00002 0.00000 0.00006 0.00000 101 12 H 1S -0.00195 0.03087 0.00197 0.09590 0.00075 102 2S -0.00123 0.01240 0.00047 0.06347 0.00052 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00002 0.00000 -0.00009 -0.00005 105 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2PY 0.00000 -0.00013 0.00000 -0.00029 -0.00019 107 2PZ 0.00000 -0.00004 -0.00001 -0.00005 -0.00006 108 3S -0.00002 -0.00047 -0.00033 -0.00343 -0.00016 109 3PX 0.00000 -0.00009 0.00016 -0.00020 -0.00001 110 3PY 0.00008 -0.00196 -0.00015 -0.00454 -0.00167 111 3PZ -0.00001 -0.00049 -0.00013 -0.00019 -0.00034 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 114 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00001 0.00000 0.00003 0.00003 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00009 0.00011 0.00015 0.00007 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00008 0.00001 0.00012 0.00023 122 16 C 1S 0.00000 -0.00020 -0.00011 -0.00025 -0.00100 123 2S -0.00021 0.00538 0.00223 0.00440 0.01947 124 2PX -0.00009 0.00171 0.00027 0.00087 0.00649 125 2PY -0.00020 0.00392 0.00071 -0.00065 0.01305 126 2PZ -0.00122 0.02454 0.00738 0.01425 0.04592 127 3S 0.00031 0.00613 0.00484 0.00940 0.01907 128 3PX -0.00007 0.00174 0.00080 0.00055 0.00367 129 3PY -0.00031 0.00270 0.00068 0.00021 0.00701 130 3PZ -0.00109 0.01932 0.00310 0.00767 0.01583 131 4XX 0.00000 -0.00029 0.00003 -0.00007 -0.00044 132 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00035 133 4ZZ -0.00008 0.00168 0.00056 0.00110 0.00032 134 4XY 0.00000 0.00007 0.00004 0.00000 0.00020 135 4XZ -0.00002 0.00041 0.00051 0.00020 0.00056 136 4YZ -0.00005 0.00085 0.00021 0.00006 0.00129 137 17 H 1S 0.00000 -0.00013 -0.00024 0.00000 -0.00029 138 2S 0.00019 -0.00269 -0.00597 -0.00013 -0.00244 139 18 H 1S 0.00000 -0.00020 0.00001 -0.00001 -0.00043 140 2S 0.00020 -0.00357 -0.00015 -0.00012 -0.00647 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 O 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 -0.00003 0.00000 0.00000 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 -0.00007 -0.00036 0.00000 0.00002 162 3PX 0.00001 -0.00036 -0.00225 -0.00004 -0.00008 163 3PY 0.00000 0.00000 -0.00001 -0.00002 0.00000 164 3PZ 0.00000 -0.00003 -0.00024 -0.00001 0.00012 165 4XX 0.00000 0.00000 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00004 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 0.00004 0.00000 -0.00001 21 22 23 24 25 21 3S 0.32222 22 3PX 0.00000 0.11522 23 3PY 0.00000 0.00000 0.06047 24 3PZ 0.00000 0.00000 0.00000 0.09828 25 4XX -0.00705 0.00000 0.00000 0.00000 0.00146 26 4YY 0.00244 0.00000 0.00000 0.00000 -0.00016 27 4ZZ -0.00412 0.00000 0.00000 0.00000 0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00008 0.00000 0.00013 0.00000 0.00000 32 2S -0.00090 0.00000 -0.00077 0.00000 0.00000 33 2PX 0.00000 -0.00148 0.00000 0.00000 0.00000 34 2PY -0.00118 0.00000 0.00115 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 36 3S -0.00537 0.00000 -0.00186 0.00000 0.00001 37 3PX 0.00000 -0.00718 0.00000 0.00000 0.00000 38 3PY -0.00185 0.00000 0.00506 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00422 0.00000 40 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 42 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 43 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 46 4 C 1S 0.00003 0.00003 0.00004 0.00004 0.00000 47 2S -0.00116 -0.00082 -0.00145 -0.00057 0.00000 48 2PX -0.00125 -0.00001 -0.00066 -0.00109 -0.00001 49 2PY -0.00159 -0.00122 0.00079 -0.00153 -0.00001 50 2PZ -0.00088 -0.00095 -0.00029 -0.00024 0.00001 51 3S -0.00134 0.00418 -0.00734 -0.00093 -0.00005 52 3PX -0.00107 -0.00230 -0.00088 -0.00201 -0.00017 53 3PY -0.00401 0.00340 -0.00182 -0.00271 -0.00005 54 3PZ 0.00039 -0.00079 0.00072 -0.00305 0.00020 55 4XX -0.00001 0.00009 0.00001 -0.00006 0.00000 56 4YY 0.00010 -0.00007 0.00014 0.00006 0.00000 57 4ZZ 0.00004 -0.00002 0.00001 0.00005 0.00000 58 4XY 0.00015 0.00001 0.00015 0.00010 0.00000 59 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00009 0.00017 0.00005 0.00002 0.00000 61 5 H 1S -0.00419 -0.00265 -0.00011 -0.00110 0.00003 62 2S -0.01533 -0.01112 -0.00023 -0.00439 0.00020 63 6 H 1S 0.00011 0.00013 0.00006 0.00007 0.00000 64 2S 0.00174 0.00165 0.00107 0.00078 0.00000 65 7 C 1S 0.00007 0.00007 -0.00004 -0.00012 0.00000 66 2S 0.00035 -0.00045 0.00082 0.00141 0.00007 67 2PX 0.00122 0.00902 0.00163 0.00726 0.00014 68 2PY 0.00003 0.00101 -0.00014 0.00103 0.00006 69 2PZ 0.00304 0.00849 0.00147 0.00052 0.00010 70 3S 0.00288 0.00396 0.00267 0.00241 0.00053 71 3PX 0.00414 0.00970 0.00332 0.01445 0.00057 72 3PY 0.00014 0.00212 -0.00029 0.00219 0.00019 73 3PZ 0.00488 0.01514 0.00191 -0.00263 0.00044 74 4XX 0.00097 0.00079 0.00036 0.00083 -0.00001 75 4YY -0.00023 -0.00021 -0.00006 -0.00018 0.00000 76 4ZZ -0.00038 -0.00023 -0.00018 -0.00020 0.00000 77 4XY 0.00001 0.00007 0.00006 0.00006 -0.00001 78 4XZ 0.00013 0.00027 0.00005 0.00002 -0.00001 79 4YZ 0.00002 0.00012 0.00001 0.00000 -0.00001 80 8 H 1S -0.00130 -0.00214 0.00004 -0.00123 0.00001 81 2S -0.00748 -0.00687 0.00016 -0.00697 0.00007 82 9 C 1S 0.00000 0.00001 -0.00001 0.00001 0.00000 83 2S -0.00014 -0.00023 -0.00008 -0.00015 0.00000 84 2PX 0.00019 -0.00038 0.00076 -0.00006 0.00000 85 2PY -0.00020 -0.00073 -0.00006 -0.00054 0.00000 86 2PZ -0.00005 -0.00050 0.00028 0.00000 0.00000 87 3S -0.00050 -0.00097 -0.00002 0.00042 0.00006 88 3PX -0.00052 -0.00112 0.00119 -0.00113 0.00010 89 3PY -0.00125 -0.00019 -0.00085 -0.00026 -0.00010 90 3PZ 0.00024 -0.00218 0.00119 -0.00010 0.00010 91 4XX -0.00001 -0.00003 0.00001 -0.00001 0.00000 92 4YY 0.00003 0.00001 0.00002 0.00001 0.00000 93 4ZZ -0.00001 0.00001 -0.00003 0.00000 0.00000 94 4XY 0.00001 0.00008 0.00004 0.00006 0.00000 95 4XZ 0.00001 -0.00002 0.00002 0.00000 0.00000 96 4YZ 0.00002 0.00008 0.00003 0.00001 0.00000 97 10 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 98 2S 0.00026 0.00059 0.00004 0.00065 0.00000 99 11 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 100 2S 0.00020 0.00005 -0.00011 0.00001 0.00000 101 12 H 1S 0.04336 0.00041 0.04369 0.00038 -0.00104 102 2S 0.02278 -0.00095 0.04288 0.00002 -0.00178 103 13 C 1S 0.00001 0.00001 0.00005 0.00002 0.00000 104 2S -0.00037 -0.00011 -0.00094 -0.00050 0.00000 105 2PX -0.00010 -0.00009 -0.00001 0.00003 0.00000 106 2PY -0.00129 -0.00019 -0.00118 -0.00180 0.00000 107 2PZ 0.00030 -0.00021 0.00203 -0.00047 0.00000 108 3S -0.00128 -0.00152 -0.00629 0.00102 -0.00004 109 3PX -0.00029 0.00020 -0.00017 0.00011 0.00000 110 3PY -0.00401 -0.00067 -0.00407 -0.00304 -0.00004 111 3PZ 0.00092 -0.00048 0.00298 -0.00017 -0.00005 112 4XX 0.00001 0.00001 -0.00006 0.00001 0.00000 113 4YY 0.00004 0.00003 0.00006 -0.00010 0.00000 114 4ZZ -0.00002 -0.00003 0.00006 0.00005 0.00000 115 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 116 4XZ 0.00000 -0.00002 0.00001 -0.00001 0.00000 117 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 118 14 H 1S 0.00003 0.00005 -0.00005 0.00003 0.00000 119 2S 0.00051 0.00091 -0.00014 0.00000 0.00000 120 15 H 1S -0.00002 0.00000 -0.00013 0.00024 0.00000 121 2S -0.00007 0.00004 -0.00033 0.00190 0.00001 122 16 C 1S -0.00010 -0.00012 -0.00034 -0.00060 0.00000 123 2S 0.00513 0.00152 0.00366 0.01108 -0.00028 124 2PX 0.00183 0.00049 0.00002 0.00182 0.00003 125 2PY 0.00317 0.00033 -0.00175 0.00754 -0.00003 126 2PZ 0.02175 0.00372 0.00273 0.01227 -0.00059 127 3S 0.00006 0.00617 0.00687 0.00319 -0.00076 128 3PX 0.00115 0.00055 -0.00016 0.00160 -0.00018 129 3PY 0.00293 0.00025 -0.00223 0.00497 -0.00016 130 3PZ 0.00801 0.00182 -0.00018 0.00193 -0.00045 131 4XX -0.00101 -0.00024 -0.00002 -0.00004 0.00002 132 4YY -0.00040 -0.00013 -0.00036 -0.00016 -0.00001 133 4ZZ 0.00251 0.00059 0.00056 -0.00041 -0.00004 134 4XY 0.00004 0.00006 0.00002 0.00003 0.00000 135 4XZ 0.00013 0.00050 0.00000 0.00014 0.00000 136 4YZ 0.00033 0.00004 0.00026 0.00018 -0.00002 137 17 H 1S -0.00205 -0.00186 0.00011 0.00006 0.00003 138 2S -0.01203 -0.01217 -0.00024 0.00531 0.00053 139 18 H 1S -0.00123 -0.00006 0.00016 -0.00549 0.00000 140 2S -0.00414 -0.00073 0.00036 -0.01725 -0.00002 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 143 2PX -0.00001 0.00001 -0.00003 0.00000 0.00000 144 2PY -0.00001 0.00002 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00013 -0.00002 -0.00017 -0.00002 0.00000 147 3PX -0.00011 0.00022 -0.00035 0.00000 0.00000 148 3PY -0.00016 0.00020 -0.00007 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00003 0.00002 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 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S 0.00011 0.00014 0.00003 -0.00004 0.00000 158 2PX -0.00083 -0.00150 -0.00011 -0.00019 0.00000 159 2PY -0.00004 0.00006 0.00001 -0.00001 0.00000 160 2PZ -0.00014 -0.00012 -0.00002 0.00025 0.00000 161 3S -0.00028 0.00054 0.00010 -0.00022 -0.00001 162 3PX -0.00630 -0.00805 -0.00061 -0.00102 0.00011 163 3PY -0.00022 0.00025 0.00007 -0.00003 0.00000 164 3PZ -0.00099 -0.00082 -0.00010 0.00212 0.00001 165 4XX -0.00001 0.00022 0.00000 0.00002 0.00000 166 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 167 4ZZ 0.00001 -0.00009 0.00000 0.00000 0.00000 168 4XY 0.00001 0.00001 -0.00002 0.00000 0.00000 169 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00001 0.00000 0.00000 0.00000 173 2PX 0.00004 -0.00001 0.00001 -0.00001 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00011 0.00019 0.00002 -0.00002 0.00000 177 3PX -0.00002 -0.00018 -0.00013 -0.00003 0.00000 178 3PY -0.00005 0.00006 0.00000 -0.00001 0.00000 179 3PZ 0.00003 0.00005 0.00002 0.00016 0.00000 180 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00005 -0.00005 -0.00003 0.00000 0.00000 188 23 H 1S 0.00001 0.00001 0.00001 -0.00001 0.00000 189 2S 0.00049 0.00026 0.00032 -0.00023 0.00000 26 27 28 29 30 26 4YY 0.00182 27 4ZZ -0.00025 0.00145 28 4XY 0.00000 0.00000 0.00050 29 4XZ 0.00000 0.00000 0.00000 0.00080 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 38 3PY -0.00003 -0.00001 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00003 0.00000 0.00001 0.00000 0.00001 48 2PX 0.00001 0.00001 0.00000 0.00000 0.00001 49 2PY 0.00013 -0.00001 0.00006 0.00000 0.00004 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 51 3S 0.00045 -0.00015 0.00010 -0.00001 0.00005 52 3PX 0.00004 0.00013 0.00000 -0.00001 0.00005 53 3PY 0.00068 -0.00027 0.00012 0.00000 0.00006 54 3PZ -0.00003 -0.00009 0.00003 0.00001 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00001 0.00005 0.00000 0.00004 0.00000 62 2S -0.00033 0.00061 -0.00002 0.00007 -0.00001 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00000 0.00001 0.00007 0.00001 67 2PX -0.00003 0.00002 0.00007 0.00022 0.00003 68 2PY 0.00000 0.00001 0.00000 0.00005 0.00000 69 2PZ 0.00000 -0.00001 0.00004 0.00004 0.00001 70 3S -0.00030 0.00002 0.00006 0.00020 0.00000 71 3PX -0.00029 0.00012 0.00008 0.00030 0.00007 72 3PY 0.00001 -0.00006 0.00000 0.00010 0.00000 73 3PZ -0.00011 -0.00003 0.00009 0.00003 0.00000 74 4XX 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 81 2S -0.00005 0.00007 0.00000 0.00003 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00004 -0.00005 0.00000 0.00001 0.00001 88 3PX -0.00002 -0.00005 0.00002 0.00002 0.00000 89 3PY 0.00006 0.00001 0.00000 -0.00001 0.00001 90 3PZ -0.00001 -0.00003 0.00001 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 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 0.00000 0.00000 101 12 H 1S 0.00734 -0.00119 0.00026 0.00001 0.00009 102 2S 0.00672 -0.00309 0.00006 0.00000 0.00002 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00000 0.00000 0.00000 0.00001 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00006 -0.00002 0.00000 0.00000 0.00005 107 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 108 3S 0.00027 -0.00011 0.00000 0.00000 0.00007 109 3PX 0.00002 0.00000 0.00001 -0.00001 0.00000 110 3PY 0.00059 -0.00030 0.00000 -0.00001 0.00018 111 3PZ -0.00001 0.00002 0.00000 0.00000 0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00002 0.00001 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 122 16 C 1S 0.00001 -0.00009 -0.00001 -0.00002 -0.00004 123 2S -0.00028 0.00176 0.00008 0.00028 0.00073 124 2PX -0.00003 0.00055 0.00002 0.00059 0.00018 125 2PY -0.00005 0.00116 0.00000 0.00016 0.00008 126 2PZ -0.00044 -0.00018 0.00024 0.00038 0.00131 127 3S -0.00146 0.00323 0.00007 0.00014 0.00037 128 3PX -0.00005 0.00035 0.00002 0.00049 0.00004 129 3PY -0.00035 0.00083 0.00000 0.00003 0.00016 130 3PZ -0.00084 0.00000 0.00007 0.00004 0.00019 131 4XX -0.00001 0.00001 0.00000 -0.00001 -0.00003 132 4YY 0.00002 -0.00009 0.00000 -0.00001 0.00000 133 4ZZ -0.00006 0.00007 0.00000 -0.00002 -0.00002 134 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 135 4XZ -0.00001 -0.00007 0.00001 -0.00006 0.00001 136 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 138 2S -0.00014 -0.00022 -0.00001 0.00032 -0.00002 139 18 H 1S 0.00000 0.00013 0.00000 0.00002 0.00000 140 2S -0.00013 0.00070 0.00000 0.00009 -0.00003 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 31 32 33 34 35 31 3 C 1S 2.05539 32 2S -0.01307 0.32425 33 2PX 0.00000 0.00000 0.36208 34 2PY 0.00000 0.00000 0.00000 0.40927 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38248 36 3S -0.03819 0.23932 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10853 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07771 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09773 40 4XX -0.00091 -0.00868 0.00000 0.00000 0.00000 41 4YY -0.00143 0.00093 0.00000 0.00000 0.00000 42 4ZZ -0.00110 -0.00513 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00053 -0.00132 -0.00062 -0.00089 47 2S -0.00057 0.01123 0.02037 0.00861 0.01338 48 2PX -0.00140 0.02029 0.00212 0.01695 0.03199 49 2PY -0.00060 0.00920 0.01739 -0.00047 0.00912 50 2PZ -0.00088 0.01269 0.03761 0.00688 0.00069 51 3S 0.00096 0.00473 0.00973 0.01161 0.00547 52 3PX -0.00030 0.01022 0.00200 0.00725 0.01122 53 3PY -0.00034 0.00242 0.01161 0.00111 0.00377 54 3PZ 0.00043 0.00221 0.01566 0.00050 0.00349 55 4XX -0.00003 0.00044 -0.00079 0.00068 0.00099 56 4YY 0.00001 -0.00044 -0.00030 -0.00024 -0.00035 57 4ZZ 0.00000 0.00006 0.00047 0.00022 -0.00053 58 4XY -0.00008 0.00082 0.00025 -0.00001 0.00119 59 4XZ -0.00009 0.00098 0.00039 0.00102 -0.00006 60 4YZ -0.00006 0.00068 0.00127 -0.00001 0.00005 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00013 0.00023 0.00018 0.00012 63 6 H 1S 0.00000 -0.00019 -0.00036 0.00000 -0.00035 64 2S 0.00026 -0.00339 -0.00590 0.00001 -0.00530 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 67 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 68 2PY 0.00000 0.00000 -0.00003 -0.00002 -0.00001 69 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 70 3S 0.00000 -0.00040 -0.00020 -0.00092 0.00021 71 3PX 0.00002 -0.00049 -0.00020 -0.00027 -0.00038 72 3PY -0.00001 -0.00012 -0.00030 -0.00069 0.00026 73 3PZ 0.00000 -0.00036 -0.00039 -0.00022 0.00001 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 0.00002 0.00004 0.00005 0.00006 82 9 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 83 2S 0.00000 -0.00022 0.00045 0.00006 0.00014 84 2PX 0.00000 0.00019 0.00411 0.00073 0.00180 85 2PY 0.00000 -0.00004 0.00045 -0.00002 0.00011 86 2PZ 0.00000 0.00025 0.00286 0.00032 0.00072 87 3S 0.00026 -0.00045 0.00422 0.00166 -0.00084 88 3PX 0.00004 -0.00086 0.00891 0.00223 0.00761 89 3PY 0.00000 -0.00060 0.00144 0.00048 0.00107 90 3PZ 0.00006 0.00096 0.01021 0.00112 0.00028 91 4XX 0.00000 0.00008 0.00019 0.00005 0.00018 92 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 93 4ZZ 0.00000 -0.00001 -0.00004 0.00000 -0.00003 94 4XY 0.00000 0.00002 0.00005 0.00000 0.00003 95 4XZ 0.00000 0.00006 0.00019 0.00003 0.00003 96 4YZ 0.00000 0.00002 0.00003 0.00000 0.00001 97 10 H 1S 0.00000 -0.00005 -0.00009 0.00000 -0.00012 98 2S 0.00007 -0.00110 -0.00183 0.00002 -0.00255 99 11 H 1S -0.00195 0.03086 0.00199 0.09591 0.00071 100 2S -0.00123 0.01240 0.00047 0.06348 0.00050 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00000 0.00006 0.00000 103 13 C 1S 0.00000 -0.00020 -0.00011 -0.00025 -0.00100 104 2S -0.00021 0.00538 0.00222 0.00444 0.01945 105 2PX -0.00009 0.00169 0.00028 0.00087 0.00645 106 2PY -0.00020 0.00396 0.00071 -0.00065 0.01315 107 2PZ -0.00122 0.02451 0.00733 0.01435 0.04579 108 3S 0.00031 0.00613 0.00481 0.00946 0.01903 109 3PX -0.00007 0.00173 0.00081 0.00055 0.00364 110 3PY -0.00031 0.00273 0.00068 0.00018 0.00707 111 3PZ -0.00108 0.01930 0.00308 0.00773 0.01577 112 4XX 0.00000 -0.00029 0.00003 -0.00007 -0.00044 113 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00035 114 4ZZ -0.00008 0.00167 0.00056 0.00111 0.00031 115 4XY 0.00000 0.00007 0.00004 0.00000 0.00020 116 4XZ -0.00002 0.00040 0.00051 0.00020 0.00055 117 4YZ -0.00005 0.00085 0.00021 0.00006 0.00129 118 14 H 1S 0.00000 -0.00013 -0.00024 0.00000 -0.00029 119 2S 0.00019 -0.00269 -0.00596 -0.00013 -0.00244 120 15 H 1S 0.00000 -0.00020 0.00001 -0.00001 -0.00043 121 2S 0.00020 -0.00357 -0.00015 -0.00012 -0.00646 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00002 0.00000 -0.00009 -0.00005 124 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 125 2PY 0.00000 -0.00013 0.00000 -0.00029 -0.00019 126 2PZ 0.00000 -0.00004 -0.00001 -0.00005 -0.00006 127 3S -0.00002 -0.00047 -0.00033 -0.00343 -0.00016 128 3PX 0.00000 -0.00009 0.00016 -0.00020 -0.00001 129 3PY 0.00008 -0.00196 -0.00015 -0.00456 -0.00166 130 3PZ -0.00001 -0.00049 -0.00013 -0.00019 -0.00033 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 133 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00001 0.00000 0.00003 0.00003 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00009 0.00011 0.00015 0.00007 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00008 0.00001 0.00012 0.00023 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 0.00000 -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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00004 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 0.00004 0.00000 -0.00001 36 37 38 39 40 36 3S 0.32250 37 3PX 0.00000 0.11512 38 3PY 0.00000 0.00000 0.06049 39 3PZ 0.00000 0.00000 0.00000 0.09830 40 4XX -0.00704 0.00000 0.00000 0.00000 0.00146 41 4YY 0.00244 0.00000 0.00000 0.00000 -0.00016 42 4ZZ -0.00411 0.00000 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00052 -0.00090 -0.00051 -0.00035 -0.00004 47 2S 0.01123 0.01202 0.00617 0.00407 0.00054 48 2PX 0.02307 0.00115 0.00723 0.01358 -0.00101 49 2PY 0.00558 0.00770 -0.00013 0.00382 0.00076 50 2PZ 0.01237 0.01957 0.00222 0.00203 0.00131 51 3S -0.02029 -0.00120 0.00443 -0.00160 0.00117 52 3PX 0.01072 0.01227 0.00354 0.00865 -0.00155 53 3PY -0.00089 0.00967 0.00216 0.00030 0.00070 54 3PZ -0.00144 0.01471 -0.00102 0.01107 0.00185 55 4XX 0.00123 -0.00115 0.00051 0.00143 -0.00001 56 4YY -0.00082 0.00013 -0.00057 -0.00055 -0.00003 57 4ZZ -0.00050 0.00084 -0.00022 -0.00081 0.00001 58 4XY 0.00049 -0.00001 -0.00001 0.00025 0.00000 59 4XZ 0.00026 -0.00001 0.00009 0.00002 0.00001 60 4YZ 0.00033 0.00030 0.00003 0.00004 -0.00008 61 5 H 1S 0.00011 0.00013 0.00005 0.00008 0.00000 62 2S 0.00174 0.00166 0.00106 0.00078 0.00000 63 6 H 1S -0.00418 -0.00265 -0.00010 -0.00110 0.00003 64 2S -0.01533 -0.01112 -0.00022 -0.00440 0.00020 65 7 C 1S 0.00000 0.00001 -0.00001 0.00001 0.00000 66 2S -0.00014 -0.00024 -0.00008 -0.00016 0.00000 67 2PX 0.00019 -0.00038 0.00076 -0.00006 0.00000 68 2PY -0.00020 -0.00073 -0.00006 -0.00055 0.00000 69 2PZ -0.00005 -0.00050 0.00029 0.00000 0.00000 70 3S -0.00050 -0.00097 -0.00001 0.00042 0.00006 71 3PX -0.00053 -0.00112 0.00120 -0.00113 0.00010 72 3PY -0.00125 -0.00017 -0.00085 -0.00026 -0.00010 73 3PZ 0.00024 -0.00220 0.00120 -0.00010 0.00011 74 4XX -0.00001 -0.00003 0.00001 -0.00001 0.00000 75 4YY 0.00003 0.00001 0.00002 0.00001 0.00000 76 4ZZ -0.00001 0.00001 -0.00003 0.00000 0.00000 77 4XY 0.00001 0.00008 0.00004 0.00006 0.00000 78 4XZ 0.00001 -0.00002 0.00002 0.00000 0.00000 79 4YZ 0.00002 0.00008 0.00003 0.00001 0.00000 80 8 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 81 2S 0.00026 0.00059 0.00003 0.00065 0.00000 82 9 C 1S 0.00007 0.00007 -0.00004 -0.00012 0.00000 83 2S 0.00035 -0.00045 0.00083 0.00143 0.00007 84 2PX 0.00124 0.00901 0.00164 0.00728 0.00014 85 2PY 0.00003 0.00101 -0.00013 0.00103 0.00006 86 2PZ 0.00306 0.00851 0.00147 0.00053 0.00010 87 3S 0.00289 0.00393 0.00267 0.00242 0.00053 88 3PX 0.00415 0.00966 0.00332 0.01447 0.00058 89 3PY 0.00013 0.00210 -0.00028 0.00219 0.00019 90 3PZ 0.00490 0.01513 0.00191 -0.00263 0.00044 91 4XX 0.00098 0.00079 0.00036 0.00083 -0.00001 92 4YY -0.00024 -0.00021 -0.00006 -0.00018 0.00000 93 4ZZ -0.00039 -0.00022 -0.00018 -0.00020 0.00000 94 4XY 0.00001 0.00007 0.00006 0.00006 -0.00001 95 4XZ 0.00013 0.00027 0.00005 0.00002 -0.00001 96 4YZ 0.00002 0.00012 0.00001 0.00000 -0.00001 97 10 H 1S -0.00131 -0.00214 0.00004 -0.00123 0.00001 98 2S -0.00752 -0.00688 0.00017 -0.00699 0.00007 99 11 H 1S 0.04336 0.00041 0.04371 0.00037 -0.00104 100 2S 0.02277 -0.00096 0.04290 0.00002 -0.00177 101 12 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 102 2S 0.00020 0.00005 -0.00012 0.00001 0.00000 103 13 C 1S -0.00010 -0.00012 -0.00034 -0.00060 0.00000 104 2S 0.00513 0.00151 0.00369 0.01106 -0.00028 105 2PX 0.00182 0.00049 0.00002 0.00180 0.00003 106 2PY 0.00320 0.00033 -0.00176 0.00759 -0.00003 107 2PZ 0.02173 0.00370 0.00277 0.01223 -0.00059 108 3S 0.00005 0.00615 0.00690 0.00319 -0.00076 109 3PX 0.00115 0.00055 -0.00016 0.00159 -0.00018 110 3PY 0.00295 0.00025 -0.00225 0.00501 -0.00016 111 3PZ 0.00797 0.00182 -0.00016 0.00190 -0.00045 112 4XX -0.00101 -0.00024 -0.00002 -0.00004 0.00002 113 4YY -0.00039 -0.00013 -0.00036 -0.00015 -0.00001 114 4ZZ 0.00251 0.00058 0.00057 -0.00041 -0.00004 115 4XY 0.00004 0.00006 0.00002 0.00003 0.00000 116 4XZ 0.00013 0.00050 0.00000 0.00014 0.00000 117 4YZ 0.00034 0.00004 0.00025 0.00018 -0.00002 118 14 H 1S -0.00205 -0.00186 0.00011 0.00005 0.00003 119 2S -0.01204 -0.01214 -0.00025 0.00529 0.00053 120 15 H 1S -0.00123 -0.00006 0.00017 -0.00549 0.00000 121 2S -0.00414 -0.00073 0.00036 -0.01723 -0.00002 122 16 C 1S 0.00001 0.00001 0.00005 0.00002 0.00000 123 2S -0.00037 -0.00011 -0.00094 -0.00050 0.00000 124 2PX -0.00010 -0.00009 -0.00001 0.00003 0.00000 125 2PY -0.00129 -0.00019 -0.00119 -0.00180 0.00000 126 2PZ 0.00030 -0.00021 0.00203 -0.00046 0.00000 127 3S -0.00127 -0.00150 -0.00629 0.00102 -0.00004 128 3PX -0.00028 0.00019 -0.00017 0.00011 0.00000 129 3PY -0.00401 -0.00067 -0.00409 -0.00304 -0.00004 130 3PZ 0.00092 -0.00047 0.00297 -0.00016 -0.00005 131 4XX 0.00001 0.00001 -0.00006 0.00001 0.00000 132 4YY 0.00004 0.00003 0.00006 -0.00010 0.00000 133 4ZZ -0.00002 -0.00003 0.00006 0.00005 0.00000 134 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 135 4XZ 0.00000 -0.00002 0.00001 -0.00001 0.00000 136 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 137 17 H 1S 0.00003 0.00005 -0.00005 0.00003 0.00000 138 2S 0.00050 0.00091 -0.00014 -0.00001 0.00000 139 18 H 1S -0.00002 0.00000 -0.00013 0.00024 0.00000 140 2S -0.00007 0.00004 -0.00032 0.00190 0.00001 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 -0.00633 -0.00804 -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 0.00213 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 158 2PX -0.00001 0.00001 -0.00003 0.00000 0.00000 159 2PY -0.00001 0.00002 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00013 -0.00002 -0.00017 -0.00002 0.00000 162 3PX -0.00011 0.00022 -0.00036 0.00000 0.00000 163 3PY -0.00016 0.00020 -0.00007 0.00000 0.00000 164 3PZ 0.00000 0.00000 -0.00003 0.00002 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00001 0.00000 0.00000 0.00000 173 2PX 0.00004 -0.00001 0.00001 -0.00001 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00011 0.00019 0.00002 -0.00002 0.00000 177 3PX -0.00002 -0.00018 -0.00013 -0.00003 0.00000 178 3PY -0.00005 0.00006 0.00000 -0.00001 0.00000 179 3PZ 0.00003 0.00005 0.00002 0.00016 0.00000 180 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00005 -0.00005 -0.00003 0.00000 0.00000 188 23 H 1S 0.00001 0.00001 0.00001 -0.00001 0.00000 189 2S 0.00050 0.00026 0.00032 -0.00023 0.00000 41 42 43 44 45 41 4YY 0.00182 42 4ZZ -0.00025 0.00145 43 4XY 0.00000 0.00000 0.00050 44 4XZ 0.00000 0.00000 0.00000 0.00080 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069 46 4 C 1S 0.00002 0.00000 -0.00007 -0.00012 -0.00006 47 2S -0.00043 -0.00017 0.00080 0.00120 0.00063 48 2PX -0.00026 0.00038 0.00030 0.00041 0.00119 49 2PY -0.00022 0.00016 -0.00002 0.00092 -0.00001 50 2PZ -0.00017 -0.00069 0.00115 0.00003 0.00008 51 3S -0.00156 0.00065 0.00020 0.00042 0.00019 52 3PX -0.00032 0.00156 0.00000 -0.00002 0.00017 53 3PY -0.00043 -0.00022 0.00000 0.00017 -0.00001 54 3PZ -0.00019 -0.00119 0.00014 0.00003 0.00003 55 4XX -0.00005 0.00005 -0.00003 -0.00002 0.00000 56 4YY 0.00004 -0.00005 0.00000 -0.00004 0.00000 57 4ZZ -0.00005 0.00001 -0.00004 0.00001 -0.00002 58 4XY 0.00000 -0.00010 0.00001 -0.00002 0.00000 59 4XZ -0.00010 0.00001 0.00000 0.00004 0.00000 60 4YZ 0.00000 -0.00002 0.00001 0.00001 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00005 0.00000 0.00004 0.00000 64 2S -0.00033 0.00061 -0.00002 0.00007 -0.00001 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00004 -0.00005 0.00000 0.00001 0.00001 71 3PX -0.00002 -0.00005 0.00002 0.00002 0.00000 72 3PY 0.00006 0.00001 0.00000 -0.00001 0.00001 73 3PZ -0.00001 -0.00003 0.00001 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00000 0.00001 0.00007 0.00001 84 2PX -0.00003 0.00002 0.00007 0.00022 0.00003 85 2PY 0.00000 0.00001 0.00000 0.00005 0.00000 86 2PZ 0.00000 -0.00001 0.00004 0.00004 0.00001 87 3S -0.00030 0.00002 0.00006 0.00020 0.00000 88 3PX -0.00029 0.00012 0.00007 0.00030 0.00007 89 3PY 0.00001 -0.00006 0.00001 0.00010 0.00000 90 3PZ -0.00011 -0.00003 0.00009 0.00003 0.00000 91 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 98 2S -0.00005 0.00007 0.00000 0.00003 0.00000 99 11 H 1S 0.00734 -0.00119 0.00027 0.00001 0.00009 100 2S 0.00672 -0.00309 0.00006 0.00000 0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S 0.00001 -0.00009 -0.00001 -0.00002 -0.00004 104 2S -0.00028 0.00176 0.00008 0.00027 0.00074 105 2PX -0.00003 0.00055 0.00002 0.00060 0.00018 106 2PY -0.00006 0.00117 0.00000 0.00016 0.00007 107 2PZ -0.00044 -0.00019 0.00024 0.00037 0.00131 108 3S -0.00145 0.00323 0.00007 0.00014 0.00038 109 3PX -0.00005 0.00035 0.00002 0.00049 0.00004 110 3PY -0.00036 0.00083 0.00000 0.00003 0.00016 111 3PZ -0.00083 0.00000 0.00007 0.00004 0.00019 112 4XX -0.00001 0.00001 0.00000 -0.00001 -0.00003 113 4YY 0.00002 -0.00009 0.00000 -0.00001 0.00000 114 4ZZ -0.00006 0.00007 0.00000 -0.00002 -0.00002 115 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 116 4XZ -0.00001 -0.00007 0.00001 -0.00006 0.00001 117 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 119 2S -0.00014 -0.00022 -0.00001 0.00032 -0.00002 120 15 H 1S 0.00000 0.00013 0.00000 0.00002 0.00000 121 2S -0.00013 0.00070 0.00000 0.00009 -0.00003 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00000 0.00000 0.00001 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00006 -0.00002 0.00000 0.00000 0.00005 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00027 -0.00011 0.00000 0.00000 0.00007 128 3PX 0.00002 0.00000 0.00001 -0.00001 0.00000 129 3PY 0.00060 -0.00030 0.00000 -0.00001 0.00018 130 3PZ -0.00001 0.00002 0.00000 0.00000 0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00002 0.00001 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 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 0.00000 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 46 47 48 49 50 46 4 C 1S 2.05281 47 2S -0.01339 0.32264 48 2PX 0.00000 0.00000 0.37619 49 2PY 0.00000 0.00000 0.00000 0.41169 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38738 51 3S -0.03015 0.20199 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10031 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07897 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10138 55 4XX -0.00116 -0.00602 0.00000 0.00000 0.00000 56 4YY -0.00135 -0.00210 0.00000 0.00000 0.00000 57 4ZZ -0.00123 -0.00449 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00017 -0.00007 -0.00056 -0.00007 62 2S 0.00020 -0.00270 -0.00102 -0.00825 -0.00142 63 6 H 1S -0.00203 0.03114 0.02926 0.02478 0.04417 64 2S -0.00130 0.01232 0.01956 0.01595 0.03009 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 67 2PX 0.00000 -0.00001 -0.00008 -0.00001 -0.00001 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 70 3S 0.00001 -0.00016 -0.00111 -0.00012 -0.00009 71 3PX 0.00001 -0.00037 -0.00273 -0.00029 -0.00024 72 3PY 0.00000 -0.00005 0.00087 0.00001 0.00008 73 3PZ 0.00000 -0.00002 -0.00031 -0.00005 0.00038 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 0.00017 -0.00001 0.00005 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00001 -0.00008 0.00000 0.00000 84 2PX 0.00000 -0.00007 -0.00020 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 87 3S 0.00002 -0.00048 -0.00263 0.00000 -0.00017 88 3PX 0.00009 -0.00106 -0.00088 0.00000 0.00001 89 3PY 0.00000 0.00000 0.00000 -0.00006 0.00000 90 3PZ 0.00000 -0.00014 -0.00047 0.00000 -0.00013 91 4XX 0.00000 0.00000 0.00005 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 -0.00003 0.00000 -0.00001 98 2S 0.00000 -0.00010 -0.00093 0.00006 -0.00013 99 11 H 1S 0.00000 -0.00016 -0.00018 -0.00044 -0.00007 100 2S 0.00017 -0.00235 -0.00241 -0.00627 -0.00033 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00002 0.00051 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 105 2PX 0.00000 -0.00007 -0.00001 0.00000 -0.00021 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00017 -0.00030 0.00000 -0.00023 108 3S 0.00003 -0.00072 -0.00009 0.00002 -0.00374 109 3PX 0.00004 -0.00064 -0.00002 -0.00002 -0.00097 110 3PY 0.00000 0.00003 0.00001 0.00012 0.00008 111 3PZ 0.00012 -0.00211 -0.00313 0.00004 -0.00191 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00003 0.00000 -0.00001 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00001 0.00000 0.00000 0.00007 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00015 0.00002 0.00002 0.00040 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 121 2S 0.00000 -0.00007 0.00009 0.00000 -0.00047 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 126 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00003 127 3S 0.00002 -0.00039 -0.00012 -0.00036 -0.00033 128 3PX 0.00000 -0.00005 0.00002 -0.00003 -0.00011 129 3PY 0.00001 -0.00021 -0.00047 0.00009 0.00008 130 3PZ 0.00002 -0.00030 0.00034 -0.00074 -0.00039 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 -0.00002 -0.00001 0.00011 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 0.00000 147 3PX 0.00000 0.00001 0.00002 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 51 52 53 54 55 51 3S 0.25666 52 3PX 0.00000 0.11430 53 3PY 0.00000 0.00000 0.06130 54 3PZ 0.00000 0.00000 0.00000 0.10693 55 4XX -0.00337 0.00000 0.00000 0.00000 0.00089 56 4YY -0.00178 0.00000 0.00000 0.00000 -0.00009 57 4ZZ -0.00185 0.00000 0.00000 0.00000 0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00415 0.00028 -0.00325 0.00017 0.00000 62 2S -0.01710 0.00085 -0.01373 -0.00030 0.00012 63 6 H 1S 0.04488 0.00939 0.01075 0.01897 -0.00018 64 2S 0.03978 0.00696 0.00829 0.01791 0.00055 65 7 C 1S 0.00000 0.00004 0.00001 0.00000 0.00000 66 2S 0.00002 -0.00072 -0.00011 -0.00008 0.00000 67 2PX -0.00080 -0.00361 -0.00061 -0.00028 0.00000 68 2PY 0.00003 0.00026 -0.00001 0.00004 0.00000 69 2PZ -0.00005 -0.00035 -0.00003 0.00032 0.00000 70 3S -0.00180 -0.00690 -0.00140 -0.00056 0.00001 71 3PX -0.00277 -0.01055 -0.00187 -0.00112 0.00002 72 3PY 0.00001 0.00396 -0.00003 0.00035 -0.00001 73 3PZ -0.00046 -0.00167 -0.00024 0.00224 0.00000 74 4XX -0.00001 0.00004 -0.00001 0.00000 0.00000 75 4YY -0.00001 -0.00005 0.00000 0.00000 0.00000 76 4ZZ 0.00001 0.00004 0.00000 0.00000 0.00000 77 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 78 4XZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 79 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 80 8 H 1S 0.00001 0.00004 0.00002 0.00001 0.00000 81 2S 0.00013 0.00135 0.00026 0.00051 0.00001 82 9 C 1S 0.00003 0.00014 0.00000 0.00001 0.00000 83 2S -0.00075 -0.00283 0.00000 -0.00009 0.00000 84 2PX 0.00008 -0.00272 0.00000 -0.00030 0.00004 85 2PY 0.00000 0.00000 -0.00011 0.00000 0.00000 86 2PZ -0.00009 -0.00027 0.00000 -0.00006 0.00000 87 3S -0.00107 -0.01262 0.00000 -0.00088 0.00012 88 3PX -0.00164 -0.00539 0.00001 -0.00031 0.00058 89 3PY 0.00000 -0.00001 -0.00011 0.00000 0.00000 90 3PZ -0.00012 -0.00117 0.00000 0.00099 0.00007 91 4XX -0.00007 0.00049 0.00000 0.00008 0.00000 92 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 93 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 95 4XZ 0.00001 0.00003 0.00000 -0.00002 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00013 -0.00128 0.00002 -0.00054 0.00000 98 2S 0.00017 -0.00243 0.00037 -0.00134 -0.00007 99 11 H 1S -0.00434 -0.00163 -0.00081 -0.00046 -0.00001 100 2S -0.01432 -0.00560 -0.00278 -0.00005 -0.00027 101 12 H 1S 0.00014 0.00000 0.00031 0.00000 0.00000 102 2S 0.00214 0.00013 0.00380 -0.00002 0.00000 103 13 C 1S 0.00002 0.00000 0.00000 0.00014 0.00000 104 2S -0.00038 0.00021 -0.00003 -0.00210 0.00000 105 2PX -0.00079 0.00012 -0.00006 -0.00212 0.00000 106 2PY -0.00001 -0.00002 0.00018 0.00001 0.00000 107 2PZ 0.00011 -0.00020 -0.00012 0.00052 0.00000 108 3S 0.00223 0.00334 -0.00012 -0.01008 0.00009 109 3PX -0.00090 0.00003 -0.00011 -0.00262 0.00000 110 3PY 0.00008 -0.00004 0.00091 0.00014 0.00000 111 3PZ 0.00228 -0.00113 -0.00011 0.00159 0.00000 112 4XX 0.00007 -0.00006 0.00001 0.00026 0.00000 113 4YY -0.00007 -0.00005 0.00000 -0.00004 0.00000 114 4ZZ 0.00002 0.00023 -0.00001 -0.00019 0.00000 115 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XZ 0.00007 -0.00003 0.00000 0.00029 0.00000 117 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 118 14 H 1S 0.00005 -0.00002 0.00004 0.00014 0.00000 119 2S 0.00087 -0.00066 0.00043 0.00251 -0.00001 120 15 H 1S -0.00013 0.00008 -0.00001 -0.00094 0.00000 121 2S -0.00114 0.00025 -0.00006 -0.00368 0.00002 122 16 C 1S 0.00001 0.00000 0.00001 0.00002 0.00000 123 2S -0.00037 0.00008 -0.00019 -0.00054 0.00000 124 2PX -0.00011 0.00006 -0.00031 -0.00012 0.00000 125 2PY -0.00023 -0.00036 0.00008 0.00011 0.00000 126 2PZ -0.00141 -0.00003 -0.00080 -0.00142 0.00000 127 3S -0.00429 -0.00060 -0.00231 -0.00140 -0.00002 128 3PX -0.00050 0.00001 -0.00074 -0.00025 -0.00001 129 3PY -0.00144 -0.00139 0.00003 0.00078 -0.00002 130 3PZ -0.00501 0.00022 -0.00237 -0.00297 0.00001 131 4XX 0.00004 0.00001 0.00003 0.00004 0.00000 132 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 133 4ZZ -0.00005 -0.00002 -0.00008 0.00002 0.00000 134 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 135 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 136 4YZ 0.00001 0.00000 0.00001 0.00003 0.00000 137 17 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 138 2S 0.00034 0.00029 0.00037 -0.00010 0.00000 139 18 H 1S 0.00004 0.00000 -0.00002 0.00012 0.00000 140 2S 0.00057 -0.00013 -0.00023 0.00166 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 143 2PX 0.00001 0.00002 0.00001 0.00000 0.00000 144 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 146 3S 0.00003 0.00041 0.00004 -0.00005 0.00000 147 3PX 0.00019 0.00052 0.00010 0.00002 0.00000 148 3PY -0.00006 -0.00007 0.00001 -0.00001 0.00000 149 3PZ -0.00007 -0.00007 -0.00001 0.00007 0.00000 150 4XX 0.00000 -0.00001 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 O 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 0.00002 0.00000 0.00000 0.00000 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 0.00004 0.00014 0.00002 -0.00001 0.00000 162 3PX 0.00011 0.00056 0.00009 -0.00005 0.00000 163 3PY 0.00004 0.00008 0.00001 0.00001 0.00000 164 3PZ -0.00001 -0.00005 0.00000 -0.00003 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00002 -0.00006 0.00001 0.00000 0.00000 177 3PX -0.00001 -0.00002 0.00001 0.00001 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ -0.00001 -0.00006 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00002 -0.00005 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00109 57 4ZZ -0.00004 0.00083 58 4XY 0.00000 0.00000 0.00099 59 4XZ 0.00000 0.00000 0.00000 0.00070 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 61 5 H 1S 0.00002 0.00000 0.00003 0.00000 0.00005 62 2S -0.00016 0.00013 0.00015 0.00000 0.00023 63 6 H 1S -0.00076 0.00104 0.00140 0.00182 0.00209 64 2S -0.00123 0.00198 0.00032 0.00031 0.00048 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 -0.00001 -0.00002 0.00000 0.00000 71 3PX -0.00001 0.00000 0.00002 0.00000 0.00000 72 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00004 0.00000 0.00000 0.00000 0.00000 88 3PX -0.00013 -0.00015 0.00000 0.00001 0.00000 89 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 90 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00001 0.00004 -0.00002 0.00000 0.00000 99 11 H 1S 0.00008 -0.00001 0.00004 -0.00001 0.00002 100 2S 0.00090 -0.00022 0.00009 -0.00008 0.00007 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 0.00001 0.00000 105 2PX 0.00000 0.00002 0.00000 0.00001 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00006 0.00000 0.00005 0.00000 108 3S -0.00011 0.00018 0.00000 0.00007 0.00000 109 3PX -0.00003 0.00016 0.00000 0.00001 0.00000 110 3PY 0.00000 0.00000 -0.00003 0.00000 -0.00001 111 3PZ -0.00012 0.00050 -0.00001 0.00018 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 -0.00004 0.00000 -0.00001 -0.00001 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00003 0.00003 0.00000 -0.00001 -0.00003 128 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 129 3PY 0.00004 -0.00002 0.00000 -0.00002 0.00001 130 3PZ -0.00002 0.00003 -0.00003 0.00000 -0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 61 62 63 64 65 61 5 H 1S 0.21682 62 2S 0.11750 0.17043 63 6 H 1S -0.00001 -0.00094 0.21682 64 2S -0.00094 -0.00557 0.11750 0.17042 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05308 66 2S 0.00000 0.00001 0.00000 0.00000 -0.01377 67 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00001 0.00000 -0.00001 0.00000 69 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 70 3S 0.00002 0.00054 0.00000 -0.00008 -0.03364 71 3PX 0.00003 0.00074 0.00001 0.00013 0.00000 72 3PY -0.00001 -0.00001 0.00000 -0.00007 0.00000 73 3PZ -0.00003 -0.00030 0.00000 0.00003 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00093 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00141 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00117 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 0.00001 0.00000 0.00000 -0.00241 81 2S 0.00005 0.00049 0.00000 0.00000 -0.00196 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00001 -0.00063 84 2PX 0.00000 0.00000 0.00000 0.00020 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00001 -0.00272 86 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 87 3S 0.00000 -0.00008 0.00002 0.00054 0.00026 88 3PX 0.00001 0.00013 0.00003 0.00074 0.00000 89 3PY 0.00000 -0.00007 -0.00001 -0.00001 0.00027 90 3PZ 0.00000 0.00003 -0.00003 -0.00030 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 -0.00026 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 98 2S 0.00000 0.00000 0.00005 0.00049 0.00021 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00090 0.00000 100 2S 0.00000 -0.00013 -0.00097 -0.00558 0.00000 101 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 102 2S -0.00097 -0.00558 0.00000 -0.00013 0.00002 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00008 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00008 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 107 2PZ 0.00000 -0.00001 0.00000 0.00033 0.00000 108 3S 0.00000 -0.00001 0.00008 0.00136 0.00000 109 3PX 0.00000 -0.00005 0.00002 0.00043 0.00000 110 3PY 0.00000 -0.00002 0.00001 0.00015 0.00000 111 3PZ 0.00000 -0.00010 0.00020 0.00270 0.00000 112 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00002 0.00000 -0.00019 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00000 -0.00004 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00008 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00033 0.00000 -0.00001 0.00000 127 3S 0.00008 0.00136 0.00000 -0.00001 0.00001 128 3PX 0.00002 0.00044 0.00000 -0.00005 0.00002 129 3PY 0.00001 0.00015 0.00000 -0.00002 0.00000 130 3PZ 0.00020 0.00270 0.00000 -0.00009 0.00003 131 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00019 0.00000 0.00002 0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00004 0.00000 0.00001 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 -0.00001 -0.00001 147 3PX 0.00000 0.00000 0.00000 -0.00003 0.00004 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00011 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 O 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 -0.00020 159 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 160 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 161 3S 0.00000 -0.00001 0.00000 0.00000 0.00082 162 3PX 0.00000 -0.00003 0.00000 0.00000 -0.00191 163 3PY 0.00000 0.00000 0.00000 0.00000 -0.00069 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00088 165 4XX 0.00000 0.00000 0.00000 0.00000 -0.00008 166 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 167 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00007 169 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00013 170 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00008 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00017 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 66 67 68 69 70 66 2S 0.33272 67 2PX 0.00000 0.34246 68 2PY 0.00000 0.00000 0.42487 69 2PZ 0.00000 0.00000 0.00000 0.38148 70 3S 0.22864 0.00000 0.00000 0.00000 0.32931 71 3PX 0.00000 0.09265 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.06601 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.09840 0.00000 74 4XX -0.00908 0.00000 0.00000 0.00000 -0.00729 75 4YY 0.00065 0.00000 0.00000 0.00000 0.00118 76 4ZZ -0.00409 0.00000 0.00000 0.00000 -0.00278 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 0.03866 0.00592 0.04483 0.04995 0.05419 81 2S 0.02213 0.00209 0.02486 0.03002 0.03686 82 9 C 1S -0.00063 0.00000 -0.00272 0.00000 0.00026 83 2S 0.01386 0.00000 0.04190 0.00000 0.01029 84 2PX 0.00000 0.01372 0.00000 0.00000 0.00000 85 2PY 0.04191 0.00000 0.09851 -0.00001 0.03376 86 2PZ 0.00000 0.00000 0.00001 0.01086 -0.00002 87 3S 0.01030 0.00000 0.03372 0.00002 -0.01360 88 3PX 0.00000 0.01740 0.00000 0.00000 0.00000 89 3PY 0.00864 0.00000 0.01848 -0.00001 -0.01168 90 3PZ -0.00001 0.00000 0.00002 0.01781 -0.00003 91 4XX -0.00062 0.00000 -0.00158 0.00000 -0.00118 92 4YY 0.00347 0.00000 0.00308 0.00000 0.00356 93 4ZZ -0.00060 0.00000 -0.00128 0.00000 -0.00192 94 4XY 0.00000 0.00188 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00225 0.00000 97 10 H 1S -0.00015 0.00000 -0.00039 -0.00002 -0.00361 98 2S -0.00327 -0.00019 -0.00528 -0.00049 -0.01447 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 100 2S 0.00002 0.00001 0.00007 0.00001 0.00070 101 12 H 1S -0.00001 -0.00003 -0.00003 0.00000 -0.00100 102 2S -0.00028 -0.00104 -0.00093 -0.00033 -0.00558 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00024 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00004 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 107 2PZ 0.00000 -0.00001 0.00000 -0.00001 -0.00059 108 3S -0.00010 -0.00026 -0.00009 -0.00039 -0.00268 109 3PX 0.00002 0.00006 -0.00003 0.00010 0.00037 110 3PY 0.00003 -0.00009 0.00001 -0.00020 -0.00023 111 3PZ -0.00006 -0.00035 -0.00002 -0.00037 -0.00263 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 119 2S 0.00003 0.00000 0.00004 0.00003 0.00058 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00000 0.00001 0.00015 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 124 2PX -0.00001 -0.00001 0.00000 -0.00003 -0.00012 125 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 126 2PZ -0.00002 -0.00004 0.00000 -0.00008 0.00057 127 3S -0.00022 -0.00016 0.00001 -0.00018 0.00094 128 3PX -0.00023 -0.00014 -0.00001 0.00026 -0.00059 129 3PY 0.00000 0.00001 0.00008 0.00002 0.00000 130 3PZ -0.00061 -0.00031 0.00001 -0.00124 0.00071 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00003 133 4ZZ 0.00000 0.00001 0.00000 0.00001 0.00008 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00002 0.00002 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00014 138 2S -0.00016 -0.00008 -0.00003 -0.00157 -0.00181 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00001 0.00006 0.00000 0.00011 0.00009 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 142 2S -0.00002 -0.00003 -0.00005 -0.00002 0.00179 143 2PX -0.00004 0.00007 -0.00011 -0.00005 -0.00092 144 2PY -0.00014 -0.00008 -0.00028 -0.00004 -0.00384 145 2PZ 0.00000 -0.00005 -0.00011 0.00002 0.00026 146 3S -0.00022 -0.00039 0.00117 -0.00121 0.00995 147 3PX -0.00092 0.00062 -0.00115 -0.00104 -0.00454 148 3PY -0.00316 -0.00106 -0.00315 -0.00072 -0.01572 149 3PZ 0.00003 -0.00089 -0.00166 -0.00016 0.00162 150 4XX 0.00000 -0.00001 -0.00004 0.00002 0.00006 151 4YY -0.00002 -0.00001 -0.00004 0.00001 -0.00052 152 4ZZ 0.00000 0.00001 -0.00002 0.00000 -0.00009 153 4XY 0.00002 0.00002 0.00009 0.00000 -0.00003 154 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 155 4YZ 0.00001 0.00001 0.00005 0.00000 0.00002 156 20 O 1S -0.00005 -0.00042 -0.00005 -0.00025 0.00140 157 2S 0.00084 0.00766 0.00143 0.00479 -0.02075 158 2PX 0.01074 0.01585 0.00600 0.01759 0.00351 159 2PY 0.00220 0.00592 -0.00059 0.00304 0.00284 160 2PZ 0.00440 0.01806 0.00284 0.00261 0.00488 161 3S -0.00807 0.01396 -0.00377 0.00648 -0.07406 162 3PX 0.02092 0.01155 0.00727 0.01849 0.00037 163 3PY 0.00643 0.00957 -0.00354 0.00511 0.00743 164 3PZ 0.00727 0.02016 0.00357 -0.00177 0.01055 165 4XX 0.00110 -0.00095 0.00092 0.00145 0.00209 166 4YY 0.00015 0.00052 0.00000 0.00034 0.00074 167 4ZZ 0.00016 0.00037 0.00044 -0.00042 0.00085 168 4XY 0.00081 0.00082 0.00016 0.00106 0.00020 169 4XZ 0.00128 0.00069 0.00037 -0.00007 0.00037 170 4YZ 0.00036 0.00119 0.00014 0.00007 0.00012 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00005 172 2S -0.00011 -0.00026 -0.00014 -0.00006 -0.00062 173 2PX -0.00032 -0.00038 -0.00014 -0.00034 -0.00244 174 2PY -0.00002 -0.00028 0.00000 -0.00023 0.00043 175 2PZ -0.00018 -0.00047 -0.00011 -0.00004 -0.00161 176 3S -0.00081 -0.00228 -0.00124 -0.00052 0.00099 177 3PX -0.00200 -0.00088 -0.00098 -0.00164 -0.00502 178 3PY -0.00022 -0.00166 -0.00001 -0.00136 0.00084 179 3PZ -0.00134 -0.00248 -0.00070 0.00016 -0.00083 180 4XX 0.00003 0.00009 -0.00001 0.00007 -0.00006 181 4YY -0.00001 -0.00005 0.00000 -0.00003 -0.00017 182 4ZZ 0.00001 0.00006 -0.00001 0.00002 0.00023 183 4XY 0.00001 0.00000 0.00000 0.00002 0.00002 184 4XZ 0.00000 0.00006 0.00000 0.00003 -0.00008 185 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 187 2S 0.00014 0.00067 0.00002 0.00000 -0.00050 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00018 189 2S 0.00010 0.00012 0.00000 0.00043 0.00203 71 72 73 74 75 71 3PX 0.10164 72 3PY 0.00000 0.05235 73 3PZ 0.00000 0.00000 0.10255 74 4XX 0.00000 0.00000 0.00000 0.00284 75 4YY 0.00000 0.00000 0.00000 -0.00031 0.00121 76 4ZZ 0.00000 0.00000 0.00000 -0.00014 -0.00008 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 0.00196 0.01348 0.02316 -0.00151 0.00019 81 2S -0.00090 0.00984 0.02400 -0.00284 0.00016 82 9 C 1S 0.00000 0.00028 0.00000 0.00000 -0.00026 83 2S 0.00000 0.00859 0.00001 -0.00062 0.00347 84 2PX 0.01740 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.01848 -0.00002 -0.00158 0.00307 86 2PZ 0.00000 0.00001 0.01782 0.00000 0.00000 87 3S 0.00000 -0.01176 0.00003 -0.00118 0.00357 88 3PX 0.01747 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00241 -0.00001 -0.00137 0.00124 90 3PZ 0.00000 0.00001 0.02684 0.00000 0.00000 91 4XX 0.00000 -0.00137 0.00000 0.00003 -0.00004 92 4YY 0.00000 0.00124 0.00000 -0.00004 -0.00001 93 4ZZ 0.00000 -0.00095 0.00000 0.00000 -0.00004 94 4XY 0.00103 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00116 0.00000 0.00000 97 10 H 1S 0.00010 -0.00423 -0.00024 0.00000 0.00000 98 2S 0.00014 -0.00811 -0.00032 0.00025 -0.00030 99 11 H 1S -0.00001 0.00006 0.00000 0.00000 0.00000 100 2S 0.00007 0.00084 0.00009 0.00000 0.00000 101 12 H 1S -0.00090 0.00043 -0.00029 0.00000 0.00000 102 2S -0.00369 0.00128 -0.00189 -0.00005 0.00010 103 13 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 104 2S -0.00010 -0.00005 -0.00043 0.00000 0.00000 105 2PX 0.00005 -0.00010 0.00012 0.00000 0.00000 106 2PY -0.00015 0.00003 -0.00003 0.00000 0.00000 107 2PZ -0.00013 -0.00024 -0.00073 0.00000 0.00000 108 3S -0.00137 -0.00050 -0.00323 0.00000 0.00000 109 3PX 0.00004 -0.00040 0.00075 0.00000 0.00000 110 3PY -0.00057 0.00001 -0.00050 -0.00001 0.00001 111 3PZ -0.00078 -0.00031 -0.00239 0.00001 -0.00002 112 4XX 0.00001 0.00000 0.00003 0.00000 0.00000 113 4YY -0.00001 0.00001 -0.00001 0.00000 0.00000 114 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00001 0.00001 0.00000 0.00000 117 4YZ -0.00001 0.00000 0.00002 0.00000 0.00000 118 14 H 1S 0.00001 -0.00004 0.00006 0.00000 0.00000 119 2S 0.00010 0.00010 0.00048 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00004 0.00017 0.00000 0.00000 122 16 C 1S 0.00002 0.00000 0.00005 0.00000 0.00000 123 2S -0.00065 -0.00003 -0.00059 0.00000 0.00000 124 2PX -0.00024 -0.00001 -0.00055 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00174 -0.00007 -0.00024 0.00000 0.00000 127 3S -0.00095 -0.00009 0.00055 0.00005 -0.00003 128 3PX -0.00009 -0.00003 -0.00035 0.00004 -0.00001 129 3PY 0.00002 0.00020 0.00004 0.00000 0.00000 130 3PZ -0.00303 -0.00013 -0.00107 -0.00018 0.00000 131 4XX -0.00002 0.00000 -0.00009 0.00000 0.00000 132 4YY -0.00004 0.00000 -0.00008 0.00000 0.00000 133 4ZZ 0.00019 0.00000 0.00027 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00007 0.00000 0.00017 0.00000 0.00000 136 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 137 17 H 1S -0.00012 -0.00005 -0.00093 0.00000 0.00000 138 2S -0.00059 -0.00015 -0.00687 -0.00007 0.00003 139 18 H 1S 0.00005 0.00000 0.00004 0.00000 0.00000 140 2S 0.00112 0.00010 0.00108 0.00000 0.00000 141 19 O 1S 0.00000 -0.00015 0.00000 0.00000 0.00000 142 2S -0.00003 0.00174 0.00025 0.00000 0.00000 143 2PX 0.00022 0.00021 -0.00027 0.00000 0.00001 144 2PY 0.00076 -0.00368 0.00080 0.00000 0.00002 145 2PZ -0.00065 -0.00124 -0.00030 0.00000 0.00000 146 3S 0.00081 0.01251 -0.00263 -0.00007 0.00012 147 3PX -0.00089 0.00154 -0.00162 -0.00002 0.00009 148 3PY 0.00239 -0.00899 0.00201 -0.00008 0.00034 149 3PZ -0.00237 -0.00411 -0.00233 0.00003 0.00005 150 4XX -0.00008 -0.00029 0.00017 0.00000 0.00000 151 4YY 0.00001 -0.00050 0.00017 0.00000 0.00000 152 4ZZ 0.00001 -0.00017 -0.00001 0.00000 0.00000 153 4XY 0.00001 0.00008 0.00000 0.00000 0.00001 154 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 155 4YZ 0.00002 0.00002 0.00000 0.00000 0.00000 156 20 O 1S 0.00015 -0.00027 0.00046 -0.00005 0.00000 157 2S -0.00320 0.00298 -0.00553 0.00122 -0.00017 158 2PX 0.00071 0.00078 0.00341 -0.00088 -0.00043 159 2PY -0.00019 0.00425 0.00014 0.00085 0.00014 160 2PZ 0.00826 0.00121 -0.00135 0.00372 -0.00029 161 3S -0.00232 0.00192 -0.01533 0.00219 -0.00013 162 3PX -0.00159 0.00003 0.00085 -0.00184 -0.00136 163 3PY -0.00022 0.01111 0.00034 0.00135 -0.00054 164 3PZ 0.01078 0.00225 -0.00698 0.00621 -0.00096 165 4XX -0.00121 0.00054 0.00142 -0.00006 -0.00001 166 4YY -0.00008 -0.00021 0.00026 0.00009 -0.00003 167 4ZZ 0.00115 0.00016 -0.00054 0.00000 0.00001 168 4XY 0.00001 0.00018 0.00008 -0.00005 0.00001 169 4XZ 0.00001 0.00003 0.00007 0.00002 -0.00002 170 4YZ 0.00022 0.00010 0.00000 0.00016 0.00000 171 21 C 1S 0.00012 0.00006 0.00001 0.00000 0.00000 172 2S -0.00157 -0.00088 0.00040 0.00001 -0.00001 173 2PX -0.00133 -0.00011 -0.00089 0.00005 -0.00002 174 2PY -0.00158 -0.00074 -0.00102 0.00000 0.00000 175 2PZ -0.00243 0.00000 0.00011 0.00003 -0.00001 176 3S -0.00339 -0.00236 0.00193 -0.00005 -0.00008 177 3PX -0.00070 -0.00033 -0.00170 0.00001 -0.00015 178 3PY -0.00155 -0.00065 -0.00107 -0.00013 0.00003 179 3PZ -0.00409 -0.00091 0.00023 0.00042 -0.00010 180 4XX 0.00027 0.00004 0.00013 -0.00001 0.00000 181 4YY -0.00046 0.00005 -0.00025 0.00000 0.00000 182 4ZZ 0.00033 -0.00010 0.00015 0.00001 0.00000 183 4XY -0.00009 -0.00004 -0.00005 0.00000 0.00000 184 4XZ 0.00004 0.00001 0.00001 0.00001 0.00000 185 4YZ 0.00002 -0.00004 -0.00002 0.00001 0.00000 186 22 H 1S 0.00023 0.00000 0.00002 0.00000 0.00000 187 2S 0.00265 0.00036 -0.00054 -0.00010 0.00001 188 23 H 1S 0.00017 -0.00007 0.00017 0.00000 0.00000 189 2S 0.00046 -0.00046 0.00217 0.00008 0.00000 76 77 78 79 80 76 4ZZ 0.00151 77 4XY 0.00000 0.00141 78 4XZ 0.00000 0.00000 0.00146 79 4YZ 0.00000 0.00000 0.00000 0.00192 80 8 H 1S 0.00153 0.00051 0.00026 0.00406 0.21683 81 2S 0.00253 0.00011 0.00004 0.00070 0.10231 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00060 0.00000 0.00000 0.00000 -0.00015 84 2PX 0.00000 0.00188 0.00000 0.00000 0.00000 85 2PY -0.00128 0.00000 0.00000 0.00000 -0.00039 86 2PZ 0.00000 0.00000 0.00000 0.00225 -0.00002 87 3S -0.00192 0.00000 0.00000 0.00000 -0.00361 88 3PX 0.00000 0.00103 0.00000 0.00000 0.00010 89 3PY -0.00095 0.00000 0.00000 0.00000 -0.00422 90 3PZ 0.00000 0.00000 0.00000 0.00116 -0.00025 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00020 0.00003 97 10 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 98 2S 0.00023 0.00000 0.00001 0.00019 -0.00016 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 102 2S -0.00003 0.00001 -0.00001 0.00002 -0.00034 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00002 0.00000 -0.00001 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00002 0.00000 -0.00001 -0.00001 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 127 3S 0.00003 0.00000 0.00003 0.00000 -0.00001 128 3PX -0.00003 0.00000 0.00000 0.00000 -0.00003 129 3PY 0.00000 0.00000 0.00000 -0.00001 0.00001 130 3PZ 0.00027 0.00000 0.00002 0.00000 0.00007 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00009 0.00000 0.00000 0.00000 0.00004 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 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 0.00001 0.00000 0.00001 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 146 3S 0.00003 0.00002 -0.00002 0.00000 0.00001 147 3PX 0.00007 0.00007 0.00000 0.00006 0.00001 148 3PY 0.00001 0.00014 -0.00004 0.00009 0.00003 149 3PZ -0.00003 0.00005 0.00000 -0.00001 0.00001 150 4XX 0.00000 0.00000 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 O 1S 0.00000 -0.00004 -0.00007 -0.00003 0.00000 157 2S 0.00011 0.00084 0.00143 0.00052 -0.00007 158 2PX 0.00147 0.00040 0.00276 0.00104 -0.00003 159 2PY 0.00022 0.00020 0.00107 0.00012 -0.00001 160 2PZ -0.00052 0.00115 0.00019 0.00000 -0.00016 161 3S 0.00020 0.00097 0.00105 0.00085 -0.00325 162 3PX 0.00375 0.00003 0.00095 0.00066 -0.00006 163 3PY 0.00047 0.00067 0.00076 0.00039 -0.00013 164 3PZ -0.00187 0.00070 0.00000 0.00001 -0.00319 165 4XX 0.00006 0.00002 0.00003 -0.00002 0.00003 166 4YY 0.00002 0.00001 0.00008 0.00001 0.00000 167 4ZZ -0.00001 0.00000 -0.00002 -0.00001 0.00008 168 4XY 0.00004 0.00000 0.00013 -0.00003 0.00001 169 4XZ -0.00001 0.00003 0.00005 0.00000 0.00007 170 4YZ -0.00003 -0.00002 0.00001 0.00000 0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00002 0.00000 0.00002 0.00000 173 2PX 0.00004 0.00004 0.00005 0.00004 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00002 0.00003 0.00003 0.00002 0.00000 176 3S 0.00012 0.00006 -0.00005 0.00007 0.00013 177 3PX 0.00037 0.00007 0.00006 0.00007 0.00017 178 3PY 0.00005 -0.00007 -0.00006 -0.00005 0.00018 179 3PZ -0.00009 0.00003 -0.00002 0.00003 0.00007 180 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00003 0.00000 0.00001 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00012 -0.00001 -0.00003 0.00000 -0.00001 81 82 83 84 85 81 2S 0.12974 82 9 C 1S 0.00021 2.05308 83 2S -0.00327 -0.01377 0.33268 84 2PX -0.00019 0.00000 0.00000 0.34240 85 2PY -0.00528 0.00000 0.00000 0.00000 0.42500 86 2PZ -0.00050 0.00000 0.00000 0.00000 0.00000 87 3S -0.01447 -0.03366 0.22869 0.00000 0.00000 88 3PX 0.00014 0.00000 0.00000 0.09260 0.00000 89 3PY -0.00810 0.00000 0.00000 0.00000 0.06605 90 3PZ -0.00032 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00025 -0.00093 -0.00907 0.00000 0.00000 92 4YY -0.00030 -0.00141 0.00066 0.00000 0.00000 93 4ZZ 0.00023 -0.00117 -0.00410 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00019 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00016 -0.00241 0.03865 0.00587 0.04498 98 2S -0.00072 -0.00196 0.02212 0.00207 0.02495 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00003 -0.00003 100 2S -0.00005 0.00002 -0.00029 -0.00105 -0.00093 101 12 H 1S -0.00032 0.00000 0.00000 0.00000 0.00000 102 2S -0.00070 0.00000 0.00002 0.00001 0.00007 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 105 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 106 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 -0.00002 -0.00004 0.00000 108 3S 0.00017 0.00001 -0.00022 -0.00016 0.00000 109 3PX -0.00001 0.00002 -0.00023 -0.00014 -0.00001 110 3PY 0.00010 0.00000 0.00000 0.00001 0.00008 111 3PZ 0.00002 0.00003 -0.00061 -0.00031 0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00007 0.00001 -0.00016 -0.00008 -0.00003 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00001 0.00000 0.00001 0.00006 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00003 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00010 0.00000 0.00000 -0.00001 0.00000 127 3S 0.00009 0.00000 -0.00010 -0.00026 -0.00009 128 3PX -0.00016 0.00000 0.00002 0.00006 -0.00003 129 3PY 0.00003 0.00000 0.00003 -0.00009 0.00001 130 3PZ 0.00123 0.00000 -0.00006 -0.00034 -0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 138 2S 0.00063 0.00000 0.00003 0.00000 0.00004 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00010 0.00000 0.00000 0.00001 0.00000 141 19 O 1S 0.00000 0.00000 -0.00005 -0.00042 -0.00005 142 2S 0.00003 -0.00002 0.00084 0.00767 0.00142 143 2PX 0.00007 -0.00020 0.01074 0.01589 0.00595 144 2PY 0.00012 -0.00004 0.00218 0.00586 -0.00059 145 2PZ 0.00000 -0.00009 0.00441 0.01808 0.00282 146 3S 0.00028 0.00082 -0.00807 0.01396 -0.00376 147 3PX 0.00067 -0.00191 0.02093 0.01160 0.00721 148 3PY 0.00120 -0.00069 0.00638 0.00950 -0.00352 149 3PZ -0.00002 -0.00088 0.00730 0.02021 0.00354 150 4XX 0.00000 -0.00008 0.00110 -0.00095 0.00091 151 4YY 0.00002 -0.00001 0.00015 0.00052 0.00000 152 4ZZ -0.00001 -0.00002 0.00016 0.00037 0.00044 153 4XY 0.00000 -0.00007 0.00080 0.00082 0.00016 154 4XZ 0.00000 -0.00013 0.00129 0.00069 0.00037 155 4YZ 0.00000 -0.00003 0.00036 0.00119 0.00014 156 20 O 1S 0.00016 0.00000 0.00000 0.00000 0.00000 157 2S -0.00236 0.00000 -0.00002 -0.00003 -0.00005 158 2PX -0.00051 0.00000 -0.00004 0.00007 -0.00011 159 2PY -0.00014 0.00000 -0.00014 -0.00008 -0.00028 160 2PZ -0.00351 0.00000 0.00000 -0.00005 -0.00011 161 3S -0.01362 -0.00001 -0.00022 -0.00039 0.00116 162 3PX 0.00098 0.00004 -0.00092 0.00062 -0.00116 163 3PY -0.00035 0.00011 -0.00316 -0.00106 -0.00317 164 3PZ -0.01274 0.00000 0.00003 -0.00088 -0.00165 165 4XX 0.00009 0.00000 0.00000 -0.00001 -0.00004 166 4YY 0.00014 0.00000 -0.00002 -0.00001 -0.00004 167 4ZZ 0.00047 0.00000 0.00000 0.00001 -0.00002 168 4XY 0.00003 0.00000 0.00002 0.00002 0.00009 169 4XZ 0.00008 0.00000 0.00000 0.00000 0.00001 170 4YZ 0.00004 0.00000 0.00001 0.00001 0.00005 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00017 0.00000 -0.00011 -0.00026 -0.00014 173 2PX 0.00022 0.00000 -0.00032 -0.00038 -0.00014 174 2PY 0.00016 0.00000 -0.00002 -0.00028 0.00000 175 2PZ 0.00024 0.00000 -0.00018 -0.00047 -0.00011 176 3S 0.00124 0.00008 -0.00081 -0.00228 -0.00125 177 3PX 0.00144 0.00017 -0.00200 -0.00088 -0.00098 178 3PY 0.00115 0.00001 -0.00022 -0.00167 -0.00001 179 3PZ 0.00043 0.00010 -0.00134 -0.00247 -0.00070 180 4XX 0.00001 0.00000 0.00003 0.00009 -0.00001 181 4YY 0.00001 0.00000 -0.00001 -0.00005 0.00000 182 4ZZ -0.00003 0.00000 0.00001 0.00006 -0.00001 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00011 0.00000 0.00014 0.00067 0.00002 188 23 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 189 2S -0.00035 0.00000 0.00010 0.00012 0.00000 86 87 88 89 90 86 2PZ 0.38137 87 3S 0.00000 0.32953 88 3PX 0.00000 0.00000 0.10155 89 3PY 0.00000 0.00000 0.00000 0.05234 90 3PZ 0.09838 0.00000 0.00000 0.00000 0.10252 91 4XX 0.00000 -0.00730 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00121 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00280 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.04983 0.05419 0.00195 0.01355 0.02312 98 2S 0.02996 0.03687 -0.00090 0.00990 0.02396 99 11 H 1S 0.00000 -0.00101 -0.00090 0.00043 -0.00029 100 2S -0.00034 -0.00560 -0.00370 0.00129 -0.00190 101 12 H 1S 0.00000 0.00003 -0.00001 0.00006 0.00000 102 2S 0.00001 0.00069 0.00007 0.00083 0.00009 103 13 C 1S 0.00000 0.00001 0.00002 0.00000 0.00005 104 2S -0.00003 0.00000 -0.00065 -0.00002 -0.00059 105 2PX -0.00003 -0.00012 -0.00024 -0.00001 -0.00055 106 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 107 2PZ -0.00008 0.00057 -0.00174 -0.00006 -0.00025 108 3S -0.00018 0.00093 -0.00096 -0.00009 0.00052 109 3PX 0.00026 -0.00060 -0.00009 -0.00003 -0.00035 110 3PY 0.00002 0.00000 0.00002 0.00020 0.00004 111 3PZ -0.00124 0.00071 -0.00303 -0.00012 -0.00107 112 4XX 0.00000 0.00000 -0.00002 0.00000 -0.00009 113 4YY 0.00000 -0.00003 -0.00004 0.00000 -0.00008 114 4ZZ 0.00001 0.00008 0.00019 0.00000 0.00027 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00002 0.00002 0.00007 0.00000 0.00018 117 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 118 14 H 1S -0.00001 -0.00014 -0.00012 -0.00005 -0.00093 119 2S -0.00157 -0.00181 -0.00059 -0.00015 -0.00686 120 15 H 1S 0.00000 0.00000 0.00005 0.00000 0.00004 121 2S 0.00011 0.00009 0.00112 0.00010 0.00108 122 16 C 1S 0.00000 0.00000 0.00001 0.00000 0.00001 123 2S 0.00000 -0.00024 -0.00010 -0.00005 -0.00043 124 2PX 0.00000 0.00004 0.00005 -0.00010 0.00012 125 2PY 0.00000 -0.00004 -0.00015 0.00003 -0.00004 126 2PZ -0.00001 -0.00059 -0.00013 -0.00024 -0.00072 127 3S -0.00039 -0.00268 -0.00136 -0.00051 -0.00321 128 3PX 0.00010 0.00037 0.00004 -0.00040 0.00075 129 3PY -0.00020 -0.00024 -0.00058 0.00001 -0.00050 130 3PZ -0.00037 -0.00262 -0.00077 -0.00031 -0.00237 131 4XX 0.00000 0.00001 0.00001 0.00000 0.00003 132 4YY 0.00000 0.00000 -0.00001 0.00001 -0.00001 133 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00001 0.00001 136 4YZ 0.00000 0.00001 -0.00001 0.00000 0.00002 137 17 H 1S 0.00000 0.00002 0.00001 -0.00004 0.00006 138 2S 0.00003 0.00058 0.00010 0.00011 0.00047 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00001 0.00015 0.00000 0.00004 0.00017 141 19 O 1S -0.00025 0.00140 0.00015 -0.00027 0.00046 142 2S 0.00479 -0.02076 -0.00319 0.00297 -0.00553 143 2PX 0.01762 0.00353 0.00072 0.00077 0.00343 144 2PY 0.00301 0.00282 -0.00020 0.00426 0.00013 145 2PZ 0.00263 0.00489 0.00828 0.00120 -0.00134 146 3S 0.00647 -0.07409 -0.00232 0.00192 -0.01533 147 3PX 0.01854 0.00040 -0.00158 0.00002 0.00087 148 3PY 0.00508 0.00738 -0.00023 0.01114 0.00032 149 3PZ -0.00176 0.01055 0.01080 0.00223 -0.00695 150 4XX 0.00146 0.00210 -0.00121 0.00054 0.00143 151 4YY 0.00034 0.00074 -0.00008 -0.00021 0.00025 152 4ZZ -0.00042 0.00085 0.00115 0.00016 -0.00054 153 4XY 0.00106 0.00020 0.00001 0.00018 0.00008 154 4XZ -0.00007 0.00037 0.00001 0.00003 0.00007 155 4YZ 0.00007 0.00012 0.00022 0.00010 0.00000 156 20 O 1S 0.00000 -0.00011 0.00000 -0.00015 0.00000 157 2S -0.00002 0.00179 -0.00003 0.00174 0.00024 158 2PX -0.00005 -0.00091 0.00022 0.00022 -0.00027 159 2PY -0.00004 -0.00385 0.00076 -0.00370 0.00081 160 2PZ 0.00002 0.00026 -0.00065 -0.00123 -0.00030 161 3S -0.00121 0.00994 0.00081 0.01252 -0.00263 162 3PX -0.00104 -0.00453 -0.00090 0.00155 -0.00161 163 3PY -0.00071 -0.01574 0.00238 -0.00904 0.00202 164 3PZ -0.00016 0.00163 -0.00236 -0.00409 -0.00235 165 4XX 0.00002 0.00006 -0.00008 -0.00029 0.00017 166 4YY 0.00001 -0.00052 0.00001 -0.00050 0.00017 167 4ZZ 0.00000 -0.00009 0.00001 -0.00017 -0.00001 168 4XY 0.00000 -0.00003 0.00001 0.00008 0.00000 169 4XZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 170 4YZ 0.00000 0.00002 0.00002 0.00002 0.00000 171 21 C 1S 0.00000 0.00005 0.00012 0.00006 0.00001 172 2S -0.00006 -0.00062 -0.00157 -0.00088 0.00041 173 2PX -0.00033 -0.00244 -0.00133 -0.00011 -0.00089 174 2PY -0.00023 0.00043 -0.00159 -0.00074 -0.00103 175 2PZ -0.00004 -0.00161 -0.00242 0.00000 0.00011 176 3S -0.00051 0.00099 -0.00339 -0.00237 0.00193 177 3PX -0.00163 -0.00502 -0.00070 -0.00034 -0.00169 178 3PY -0.00137 0.00085 -0.00157 -0.00064 -0.00107 179 3PZ 0.00017 -0.00083 -0.00408 -0.00092 0.00023 180 4XX 0.00007 -0.00006 0.00027 0.00004 0.00013 181 4YY -0.00003 -0.00017 -0.00046 0.00005 -0.00025 182 4ZZ 0.00002 0.00023 0.00032 -0.00010 0.00015 183 4XY 0.00002 0.00002 -0.00010 -0.00004 -0.00005 184 4XZ 0.00003 -0.00008 0.00004 0.00001 0.00001 185 4YZ 0.00000 0.00000 0.00002 -0.00004 -0.00002 186 22 H 1S 0.00000 0.00005 0.00024 0.00000 0.00002 187 2S 0.00000 -0.00050 0.00265 0.00036 -0.00054 188 23 H 1S 0.00000 0.00018 0.00017 -0.00008 0.00017 189 2S 0.00043 0.00203 0.00046 -0.00046 0.00217 91 92 93 94 95 91 4XX 0.00284 92 4YY -0.00031 0.00121 93 4ZZ -0.00014 -0.00008 0.00151 94 4XY 0.00000 0.00000 0.00000 0.00141 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00146 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00151 0.00020 0.00152 0.00051 0.00025 98 2S -0.00285 0.00017 0.00252 0.00011 0.00004 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00005 0.00010 -0.00003 0.00001 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00001 0.00000 0.00001 108 3S 0.00005 -0.00003 0.00003 0.00000 0.00003 109 3PX 0.00004 -0.00001 -0.00003 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ -0.00019 0.00000 0.00027 0.00000 0.00002 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00007 0.00003 0.00009 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00002 0.00000 -0.00001 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY -0.00001 0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00005 0.00000 0.00000 -0.00004 -0.00007 142 2S 0.00122 -0.00017 0.00011 0.00084 0.00144 143 2PX -0.00088 -0.00043 0.00147 0.00039 0.00277 144 2PY 0.00084 0.00014 0.00022 0.00020 0.00106 145 2PZ 0.00373 -0.00029 -0.00052 0.00114 0.00020 146 3S 0.00220 -0.00014 0.00021 0.00096 0.00105 147 3PX -0.00184 -0.00137 0.00376 0.00003 0.00095 148 3PY 0.00134 -0.00053 0.00047 0.00068 0.00076 149 3PZ 0.00622 -0.00097 -0.00188 0.00070 0.00000 150 4XX -0.00006 -0.00001 0.00006 0.00002 0.00003 151 4YY 0.00008 -0.00003 0.00002 0.00002 0.00008 152 4ZZ 0.00000 0.00001 -0.00001 0.00000 -0.00002 153 4XY -0.00004 0.00001 0.00004 0.00000 0.00013 154 4XZ 0.00002 -0.00002 -0.00001 0.00003 0.00005 155 4YZ 0.00016 0.00000 -0.00003 -0.00002 0.00001 156 20 O 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 0.00001 0.00000 159 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 161 3S -0.00007 0.00012 0.00003 0.00002 -0.00002 162 3PX -0.00002 0.00009 0.00007 0.00007 0.00000 163 3PY -0.00008 0.00034 0.00001 0.00014 -0.00004 164 3PZ 0.00003 0.00005 -0.00003 0.00005 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 -0.00001 0.00001 0.00002 0.00000 173 2PX 0.00005 -0.00002 0.00004 0.00004 0.00005 174 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 175 2PZ 0.00003 -0.00001 0.00002 0.00003 0.00003 176 3S -0.00005 -0.00008 0.00012 0.00006 -0.00005 177 3PX 0.00000 -0.00015 0.00037 0.00007 0.00006 178 3PY -0.00013 0.00003 0.00005 -0.00007 -0.00006 179 3PZ 0.00042 -0.00010 -0.00009 0.00003 -0.00002 180 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 184 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 185 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00010 0.00001 0.00004 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00008 0.00000 -0.00012 -0.00001 -0.00003 96 97 98 99 100 96 4YZ 0.00192 97 10 H 1S 0.00407 0.21684 98 2S 0.00070 0.10233 0.12981 99 11 H 1S 0.00000 -0.00001 -0.00032 0.21712 100 2S 0.00002 -0.00035 -0.00070 0.11481 0.16356 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00005 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00017 104 2S 0.00000 0.00000 0.00003 -0.00013 -0.00253 105 2PX 0.00000 0.00000 0.00001 -0.00001 -0.00014 106 2PY 0.00000 0.00000 0.00000 -0.00030 -0.00467 107 2PZ 0.00000 0.00000 0.00010 -0.00026 -0.00433 108 3S 0.00000 -0.00001 0.00009 -0.00394 -0.01577 109 3PX 0.00000 -0.00003 -0.00016 -0.00009 -0.00031 110 3PY -0.00001 0.00001 0.00004 -0.00091 -0.00551 111 3PZ 0.00000 0.00007 0.00124 -0.00267 -0.00903 112 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 113 4YY 0.00000 0.00000 0.00000 0.00005 0.00069 114 4ZZ 0.00000 0.00000 -0.00001 -0.00001 -0.00039 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 117 4YZ 0.00000 0.00000 0.00000 0.00005 0.00010 118 14 H 1S 0.00000 0.00000 0.00002 -0.00001 -0.00029 119 2S 0.00000 0.00004 0.00063 -0.00045 0.00004 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00016 121 2S 0.00000 0.00000 -0.00010 -0.00019 -0.00046 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00007 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00001 0.00000 0.00031 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00005 127 3S 0.00000 0.00000 0.00017 0.00008 0.00134 128 3PX 0.00000 0.00000 -0.00001 0.00000 0.00003 129 3PY 0.00000 0.00000 0.00010 0.00026 0.00314 130 3PZ -0.00001 0.00000 0.00002 0.00000 0.00018 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00001 0.00000 -0.00007 0.00000 -0.00017 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00001 0.00000 -0.00012 141 19 O 1S -0.00003 0.00000 0.00016 0.00000 0.00000 142 2S 0.00052 -0.00007 -0.00236 0.00000 0.00007 143 2PX 0.00103 -0.00003 -0.00051 0.00000 0.00002 144 2PY 0.00013 -0.00001 -0.00015 0.00000 0.00006 145 2PZ 0.00000 -0.00016 -0.00351 0.00000 0.00000 146 3S 0.00084 -0.00325 -0.01362 0.00000 0.00071 147 3PX 0.00065 -0.00006 0.00098 -0.00003 0.00028 148 3PY 0.00039 -0.00013 -0.00036 -0.00001 0.00031 149 3PZ 0.00001 -0.00319 -0.01275 0.00000 0.00003 150 4XX -0.00002 0.00003 0.00009 0.00000 -0.00003 151 4YY 0.00001 0.00000 0.00014 0.00000 -0.00001 152 4ZZ -0.00001 0.00008 0.00047 0.00000 0.00000 153 4XY -0.00003 0.00001 0.00003 0.00000 0.00000 154 4XZ 0.00000 0.00007 0.00008 0.00000 0.00000 155 4YZ 0.00000 0.00001 0.00005 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00003 0.00000 0.00000 158 2PX 0.00001 0.00000 0.00007 0.00000 0.00000 159 2PY 0.00001 0.00000 0.00013 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00001 0.00028 0.00000 0.00000 162 3PX 0.00006 0.00001 0.00067 0.00000 -0.00001 163 3PY 0.00009 0.00003 0.00120 0.00000 -0.00001 164 3PZ -0.00001 0.00001 -0.00002 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 167 4ZZ 0.00000 0.00000 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00000 0.00017 0.00000 0.00000 173 2PX 0.00004 0.00000 0.00022 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00016 0.00000 0.00000 175 2PZ 0.00002 0.00000 0.00024 0.00000 0.00000 176 3S 0.00007 0.00013 0.00124 0.00000 -0.00002 177 3PX 0.00007 0.00017 0.00143 0.00000 -0.00003 178 3PY -0.00005 0.00018 0.00116 0.00000 -0.00003 179 3PZ 0.00003 0.00007 0.00042 0.00000 -0.00001 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00003 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00000 0.00011 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 189 2S 0.00000 -0.00001 -0.00035 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21712 102 2S 0.11481 0.16355 103 13 C 1S 0.00000 0.00000 2.05103 104 2S 0.00000 0.00007 -0.01171 0.30657 105 2PX 0.00000 0.00000 0.00000 0.00000 0.40828 106 2PY 0.00000 0.00031 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 108 3S 0.00008 0.00134 -0.03443 0.22839 0.00000 109 3PX 0.00000 0.00003 0.00000 0.00000 0.10760 110 3PY 0.00026 0.00313 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00018 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00141 -0.00007 0.00000 113 4YY 0.00000 0.00000 -0.00122 -0.00380 0.00000 114 4ZZ 0.00000 0.00000 -0.00128 -0.00251 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 -0.00157 0.02644 0.07771 119 2S 0.00000 -0.00017 -0.00041 0.00867 0.05036 120 15 H 1S 0.00000 0.00000 -0.00156 0.02615 0.04098 121 2S 0.00000 -0.00012 -0.00064 0.00984 0.02804 122 16 C 1S 0.00000 0.00017 0.00000 -0.00015 0.00000 123 2S -0.00013 -0.00253 -0.00015 0.00383 0.00000 124 2PX -0.00001 -0.00015 0.00000 0.00000 0.00007 125 2PY -0.00030 -0.00466 -0.00116 0.02430 0.00000 126 2PZ -0.00026 -0.00434 0.00000 0.00000 0.00000 127 3S -0.00394 -0.01577 0.00033 0.00225 0.00000 128 3PX -0.00009 -0.00032 0.00000 0.00000 -0.00111 129 3PY -0.00090 -0.00548 -0.00144 0.02030 0.00000 130 3PZ -0.00268 -0.00906 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00003 0.00000 -0.00025 0.00000 132 4YY 0.00005 0.00068 -0.00012 0.00266 0.00000 133 4ZZ -0.00001 -0.00039 0.00000 -0.00024 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00124 135 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4YZ 0.00005 0.00010 0.00000 0.00000 0.00000 137 17 H 1S -0.00001 -0.00029 0.00000 -0.00012 -0.00013 138 2S -0.00045 0.00004 0.00011 -0.00187 -0.00208 139 18 H 1S 0.00000 -0.00016 0.00000 -0.00012 -0.00009 140 2S -0.00019 -0.00046 0.00013 -0.00205 -0.00128 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 -0.00003 -0.00017 147 3PX 0.00000 -0.00001 0.00000 -0.00013 -0.00023 148 3PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 149 3PZ 0.00000 0.00000 0.00000 -0.00007 -0.00025 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00007 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00071 0.00000 0.00000 0.00000 162 3PX -0.00003 0.00028 0.00000 0.00001 -0.00001 163 3PY -0.00001 0.00031 0.00000 0.00000 -0.00001 164 3PZ 0.00000 0.00003 0.00000 0.00001 0.00000 165 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 166 4YY 0.00000 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00002 0.00000 -0.00002 -0.00010 177 3PX 0.00000 -0.00003 0.00000 0.00004 0.00020 178 3PY 0.00000 -0.00003 0.00000 0.00001 0.00003 179 3PZ 0.00000 -0.00001 0.00000 -0.00002 -0.00019 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 0.00001 0.00000 0.00001 0.00024 106 107 108 109 110 106 2PY 0.38421 107 2PZ 0.00000 0.38879 108 3S 0.00000 0.00000 0.29976 109 3PX 0.00000 0.00000 0.00000 0.08951 110 3PY 0.09799 0.00000 0.00000 0.00000 0.08395 111 3PZ 0.00000 0.10204 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00006 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00338 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00044 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.01129 0.00669 0.03108 0.05250 0.00721 119 2S 0.00703 0.00416 -0.00201 0.05010 0.00594 120 15 H 1S 0.00975 0.04369 0.03302 0.02641 0.00742 121 2S 0.00607 0.02925 0.01196 0.02818 0.00704 122 16 C 1S -0.00116 0.00000 0.00033 0.00000 -0.00144 123 2S 0.02430 0.00000 0.00226 0.00000 0.02030 124 2PX 0.00000 0.00000 0.00000 -0.00112 0.00000 125 2PY 0.08020 0.00000 0.02840 0.00000 0.03336 126 2PZ 0.00000 0.00056 0.00000 0.00000 0.00001 127 3S 0.02839 0.00000 -0.01460 0.00000 0.01971 128 3PX 0.00000 0.00000 0.00000 -0.00333 0.00000 129 3PY 0.03336 -0.00001 0.01973 0.00000 0.01347 130 3PZ 0.00000 -0.00108 -0.00001 0.00000 0.00001 131 4XX -0.00062 0.00000 -0.00089 0.00000 -0.00118 132 4YY 0.00261 0.00000 0.00381 0.00000 0.00187 133 4ZZ -0.00071 0.00000 -0.00122 0.00000 -0.00171 134 4XY 0.00000 0.00000 0.00000 0.00079 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00112 0.00000 0.00000 0.00000 137 17 H 1S -0.00034 -0.00001 -0.00152 -0.00125 -0.00285 138 2S -0.00486 -0.00002 -0.00223 -0.00433 -0.00893 139 18 H 1S -0.00033 -0.00008 -0.00207 -0.00059 -0.00186 140 2S -0.00490 -0.00086 -0.00710 -0.00260 -0.00705 141 19 O 1S 0.00000 0.00000 0.00001 0.00001 0.00000 142 2S 0.00000 0.00000 -0.00019 -0.00016 -0.00002 143 2PX 0.00000 0.00000 -0.00012 -0.00028 -0.00007 144 2PY 0.00000 0.00000 0.00003 0.00007 -0.00003 145 2PZ 0.00000 0.00000 -0.00012 -0.00055 -0.00009 146 3S -0.00001 -0.00009 -0.00145 -0.00144 -0.00010 147 3PX -0.00002 -0.00011 -0.00079 -0.00142 -0.00039 148 3PY -0.00001 -0.00002 0.00020 0.00026 -0.00020 149 3PZ -0.00002 0.00005 -0.00082 -0.00271 -0.00044 150 4XX 0.00000 0.00000 -0.00001 -0.00003 -0.00001 151 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 154 4XZ 0.00000 0.00000 0.00001 0.00003 0.00000 155 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00001 0.00000 0.00001 158 2PX 0.00000 0.00000 0.00003 -0.00001 -0.00002 159 2PY 0.00000 0.00000 0.00000 -0.00003 0.00000 160 2PZ 0.00000 0.00000 0.00001 0.00003 -0.00001 161 3S 0.00000 0.00001 0.00017 -0.00008 0.00004 162 3PX 0.00000 0.00002 0.00050 -0.00011 -0.00014 163 3PY 0.00000 0.00000 0.00000 -0.00032 -0.00004 164 3PZ 0.00000 0.00000 0.00020 0.00024 -0.00007 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00002 -0.00007 0.00001 173 2PX 0.00000 0.00000 0.00000 -0.00005 -0.00001 174 2PY 0.00000 0.00000 0.00001 -0.00001 0.00000 175 2PZ 0.00000 0.00000 -0.00005 -0.00011 0.00001 176 3S 0.00000 0.00001 -0.00008 -0.00044 0.00003 177 3PX 0.00003 0.00001 0.00038 0.00056 0.00013 178 3PY 0.00000 0.00000 0.00007 -0.00002 -0.00001 179 3PZ 0.00001 0.00000 -0.00021 -0.00077 0.00011 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00002 0.00001 0.00001 188 23 H 1S 0.00000 0.00000 -0.00010 -0.00009 0.00000 189 2S -0.00002 0.00000 -0.00053 0.00120 -0.00019 111 112 113 114 115 111 3PZ 0.09198 112 4XX 0.00000 0.00118 113 4YY 0.00000 -0.00012 0.00125 114 4ZZ 0.00000 -0.00005 -0.00011 0.00106 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00092 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00555 0.00440 -0.00080 -0.00088 0.00172 119 2S 0.00379 0.00447 -0.00113 -0.00223 0.00039 120 15 H 1S 0.02970 0.00061 -0.00083 0.00094 0.00085 121 2S 0.02947 0.00055 -0.00148 0.00167 0.00021 122 16 C 1S 0.00000 0.00000 -0.00012 0.00000 0.00000 123 2S 0.00000 -0.00025 0.00266 -0.00024 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00123 125 2PY 0.00000 -0.00062 0.00261 -0.00071 0.00000 126 2PZ -0.00108 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 -0.00090 0.00381 -0.00122 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00079 129 3PY -0.00001 -0.00118 0.00187 -0.00171 0.00000 130 3PZ -0.00384 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 132 4YY 0.00000 -0.00001 -0.00003 -0.00002 0.00000 133 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00017 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00074 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00020 0.00000 0.00002 0.00000 0.00006 138 2S -0.00023 -0.00005 -0.00016 0.00021 0.00030 139 18 H 1S -0.00082 0.00000 0.00003 0.00000 0.00003 140 2S -0.00177 0.00013 -0.00005 0.00004 0.00017 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00001 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00048 0.00000 0.00000 0.00000 0.00000 144 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00040 0.00000 0.00000 0.00000 0.00000 146 3S -0.00027 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00262 0.00002 0.00000 -0.00003 0.00000 148 3PY -0.00021 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00166 0.00001 0.00000 -0.00001 0.00000 150 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00024 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00021 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00018 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00013 0.00001 0.00000 0.00000 0.00000 178 3PY 0.00004 0.00000 0.00000 0.00000 0.00000 179 3PZ -0.00008 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00004 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 0.00000 0.00001 0.00000 116 117 118 119 120 116 4XZ 0.00128 117 4YZ 0.00000 0.00090 118 14 H 1S 0.00104 0.00019 0.21431 119 2S 0.00030 0.00003 0.11234 0.16972 120 15 H 1S 0.00327 0.00096 -0.00048 -0.00801 0.21401 121 2S 0.00078 0.00021 -0.00779 -0.02449 0.11459 122 16 C 1S 0.00000 0.00000 0.00000 0.00011 0.00000 123 2S 0.00000 0.00000 -0.00012 -0.00187 -0.00012 124 2PX 0.00000 0.00000 -0.00013 -0.00208 -0.00009 125 2PY 0.00000 0.00000 -0.00034 -0.00486 -0.00033 126 2PZ 0.00000 0.00112 -0.00001 -0.00003 -0.00008 127 3S 0.00000 0.00000 -0.00153 -0.00224 -0.00207 128 3PX 0.00000 0.00000 -0.00125 -0.00434 -0.00059 129 3PY 0.00000 0.00000 -0.00284 -0.00891 -0.00186 130 3PZ 0.00000 0.00074 -0.00020 -0.00023 -0.00082 131 4XX 0.00000 0.00000 0.00000 -0.00005 0.00000 132 4YY 0.00000 0.00000 0.00002 -0.00016 0.00003 133 4ZZ 0.00000 0.00000 0.00000 0.00021 0.00000 134 4XY 0.00000 0.00000 0.00006 0.00030 0.00003 135 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 136 4YZ 0.00000 -0.00012 0.00000 0.00002 0.00004 137 17 H 1S 0.00000 0.00000 -0.00004 -0.00191 0.00000 138 2S -0.00001 0.00002 -0.00191 -0.01017 0.00043 139 18 H 1S -0.00001 0.00004 0.00000 0.00043 -0.00006 140 2S -0.00003 0.00016 0.00040 0.00383 -0.00211 141 19 O 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 142 2S 0.00000 0.00000 0.00000 0.00017 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00067 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00178 0.00000 146 3S 0.00001 0.00000 -0.00017 0.00164 0.00000 147 3PX 0.00000 0.00000 0.00003 0.00389 0.00000 148 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 149 3PZ 0.00000 0.00000 -0.00011 0.00854 0.00000 150 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 151 4YY 0.00000 0.00000 0.00000 -0.00011 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00007 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 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 0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 161 3S 0.00000 0.00000 0.00000 0.00013 0.00000 162 3PX 0.00000 0.00000 0.00000 -0.00016 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00016 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00016 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 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00021 0.00000 173 2PX 0.00000 0.00000 0.00000 -0.00025 0.00000 174 2PY 0.00000 0.00000 0.00000 -0.00010 0.00000 175 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 176 3S 0.00000 0.00000 -0.00016 -0.00117 0.00000 177 3PX 0.00000 0.00000 0.00023 0.00051 0.00000 178 3PY 0.00000 0.00000 0.00009 0.00049 0.00000 179 3PZ 0.00000 0.00000 -0.00031 0.00006 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00005 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 182 4ZZ 0.00000 0.00000 0.00000 -0.00005 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 187 2S 0.00000 0.00000 0.00001 0.00030 0.00000 188 23 H 1S 0.00000 0.00000 -0.00001 -0.00041 0.00000 189 2S 0.00000 0.00000 0.00041 -0.00163 0.00000 121 122 123 124 125 121 2S 0.16111 122 16 C 1S 0.00013 2.05103 123 2S -0.00205 -0.01171 0.30657 124 2PX -0.00128 0.00000 0.00000 0.40827 125 2PY -0.00489 0.00000 0.00000 0.00000 0.38423 126 2PZ -0.00087 0.00000 0.00000 0.00000 0.00000 127 3S -0.00709 -0.03443 0.22838 0.00000 0.00000 128 3PX -0.00259 0.00000 0.00000 0.10761 0.00000 129 3PY -0.00704 0.00000 0.00000 0.00000 0.09800 130 3PZ -0.00178 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00013 -0.00141 -0.00007 0.00000 0.00000 132 4YY -0.00005 -0.00122 -0.00379 0.00000 0.00000 133 4ZZ 0.00004 -0.00128 -0.00252 0.00000 0.00000 134 4XY 0.00017 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00003 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00016 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00040 -0.00157 0.02644 0.07770 0.01136 138 2S 0.00383 -0.00041 0.00867 0.05035 0.00708 139 18 H 1S -0.00211 -0.00156 0.02615 0.04095 0.00979 140 2S -0.00891 -0.00064 0.00984 0.02802 0.00610 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 0.00006 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00002 0.00000 0.00001 -0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 149 3PZ 0.00001 0.00000 0.00001 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 O 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 0.00000 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 -0.00001 0.00000 -0.00003 -0.00017 -0.00001 162 3PX -0.00002 0.00000 -0.00013 -0.00023 -0.00002 163 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 164 3PZ -0.00001 0.00000 -0.00007 -0.00025 -0.00002 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00002 0.00000 -0.00002 -0.00010 0.00000 177 3PX -0.00004 0.00000 0.00004 0.00020 0.00003 178 3PY -0.00001 0.00000 0.00001 0.00003 0.00000 179 3PZ 0.00000 0.00000 -0.00002 -0.00019 0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 0.00004 0.00000 0.00001 0.00024 -0.00002 126 127 128 129 130 126 2PZ 0.38878 127 3S 0.00000 0.29971 128 3PX 0.00000 0.00000 0.08952 129 3PY 0.00000 0.00000 0.00000 0.08398 130 3PZ 0.10203 0.00000 0.00000 0.00000 0.09194 131 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00338 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00044 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00663 0.03107 0.05249 0.00726 0.00551 138 2S 0.00412 -0.00202 0.05010 0.00598 0.00376 139 18 H 1S 0.04367 0.03303 0.02639 0.00745 0.02969 140 2S 0.02924 0.01198 0.02817 0.00706 0.02945 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00001 0.00001 143 2PX 0.00000 0.00003 -0.00001 -0.00002 0.00001 144 2PY 0.00000 0.00000 -0.00003 0.00000 0.00002 145 2PZ 0.00000 0.00001 0.00003 -0.00001 0.00000 146 3S 0.00001 0.00017 -0.00008 0.00004 0.00024 147 3PX 0.00002 0.00049 -0.00011 -0.00014 0.00020 148 3PY 0.00000 0.00000 -0.00032 -0.00004 0.00018 149 3PZ 0.00000 0.00020 0.00024 -0.00007 0.00000 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 O 1S 0.00000 0.00001 0.00001 0.00000 0.00000 157 2S 0.00000 -0.00019 -0.00017 -0.00001 -0.00001 158 2PX 0.00000 -0.00012 -0.00028 -0.00007 0.00048 159 2PY 0.00000 0.00003 0.00007 -0.00003 -0.00003 160 2PZ 0.00000 -0.00012 -0.00055 -0.00009 0.00040 161 3S -0.00009 -0.00145 -0.00144 -0.00010 -0.00026 162 3PX -0.00011 -0.00079 -0.00142 -0.00039 0.00261 163 3PY -0.00002 0.00020 0.00026 -0.00020 -0.00021 164 3PZ 0.00005 -0.00083 -0.00271 -0.00043 0.00166 165 4XX 0.00000 -0.00001 -0.00003 -0.00001 0.00002 166 4YY 0.00000 0.00001 0.00002 0.00000 -0.00001 167 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 169 4XZ 0.00000 0.00001 0.00003 0.00000 0.00001 170 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00002 -0.00007 0.00001 0.00000 173 2PX 0.00000 0.00000 -0.00005 -0.00001 -0.00001 174 2PY 0.00000 0.00001 -0.00001 0.00000 0.00000 175 2PZ 0.00000 -0.00005 -0.00010 0.00001 0.00000 176 3S 0.00001 -0.00008 -0.00044 0.00003 0.00000 177 3PX 0.00001 0.00038 0.00056 0.00013 0.00013 178 3PY 0.00000 0.00007 -0.00002 -0.00001 0.00004 179 3PZ 0.00000 -0.00021 -0.00077 0.00011 -0.00008 180 4XX 0.00000 0.00001 0.00000 0.00000 0.00002 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 0.00001 0.00001 0.00004 188 23 H 1S 0.00000 -0.00010 -0.00009 0.00000 0.00000 189 2S 0.00000 -0.00053 0.00120 -0.00019 0.00001 131 132 133 134 135 131 4XX 0.00118 132 4YY -0.00012 0.00124 133 4ZZ -0.00005 -0.00011 0.00106 134 4XY 0.00000 0.00000 0.00000 0.00092 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00128 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00440 -0.00079 -0.00089 0.00173 0.00103 138 2S 0.00447 -0.00112 -0.00223 0.00039 0.00029 139 18 H 1S 0.00061 -0.00083 0.00094 0.00085 0.00326 140 2S 0.00055 -0.00148 0.00167 0.00021 0.00078 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 O 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 0.00000 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 0.00000 0.00001 162 3PX 0.00002 0.00000 -0.00003 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 0.00000 0.00001 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00090 137 17 H 1S 0.00019 0.21431 138 2S 0.00003 0.11234 0.16973 139 18 H 1S 0.00096 -0.00048 -0.00801 0.21401 140 2S 0.00021 -0.00779 -0.02450 0.11460 0.16113 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00001 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 146 3S 0.00000 0.00000 0.00013 0.00000 -0.00001 147 3PX 0.00000 0.00000 -0.00016 0.00000 -0.00002 148 3PY 0.00000 0.00000 0.00016 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00016 0.00000 -0.00001 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 O 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 157 2S 0.00000 0.00000 0.00017 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00067 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00178 0.00000 0.00000 161 3S 0.00000 -0.00017 0.00164 0.00000 0.00006 162 3PX 0.00000 0.00003 0.00389 0.00000 0.00002 163 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 164 3PZ 0.00000 -0.00011 0.00854 0.00000 0.00001 165 4XX 0.00000 0.00000 -0.00003 0.00000 0.00000 166 4YY 0.00000 0.00000 -0.00011 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00007 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00021 0.00000 0.00000 173 2PX 0.00000 0.00000 -0.00025 0.00000 0.00000 174 2PY 0.00000 0.00000 -0.00010 0.00000 0.00000 175 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 176 3S 0.00000 -0.00016 -0.00118 0.00000 0.00002 177 3PX 0.00000 0.00023 0.00050 0.00000 -0.00004 178 3PY 0.00000 0.00009 0.00050 0.00000 -0.00001 179 3PZ 0.00000 -0.00031 0.00006 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00005 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00005 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 187 2S 0.00000 0.00001 0.00030 0.00000 0.00000 188 23 H 1S 0.00000 -0.00001 -0.00041 0.00000 0.00000 189 2S 0.00000 0.00041 -0.00163 0.00000 0.00004 141 142 143 144 145 141 19 O 1S 2.07618 142 2S -0.04171 0.50283 143 2PX 0.00000 0.00000 0.64517 144 2PY 0.00000 0.00000 0.00000 0.65522 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.72032 146 3S -0.04198 0.45995 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.20442 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21111 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.23682 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 O 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 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 -0.00007 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00001 0.00035 0.00000 -0.00097 0.00000 162 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 163 3PY 0.00002 -0.00049 0.00000 -0.00579 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00001 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 C 1S 0.00000 -0.00001 -0.00004 -0.00017 -0.00003 172 2S 0.00000 -0.00007 0.00268 0.01087 0.00176 173 2PX -0.00012 0.00252 0.00047 0.01207 0.00189 174 2PY -0.00034 0.00704 0.01054 0.02164 0.00805 175 2PZ -0.00008 0.00162 0.00203 0.00847 -0.00029 176 3S 0.00104 -0.01572 0.00172 0.00983 0.00123 177 3PX 0.00016 -0.00180 -0.00020 0.00558 0.00181 178 3PY -0.00014 0.00071 0.00523 0.00126 0.00412 179 3PZ 0.00011 -0.00119 0.00270 0.00376 0.00313 180 4XX 0.00001 -0.00022 -0.00009 0.00023 0.00035 181 4YY -0.00006 0.00173 0.00157 -0.00033 0.00107 182 4ZZ 0.00001 -0.00020 0.00019 -0.00007 0.00009 183 4XY -0.00004 0.00099 -0.00010 0.00245 0.00122 184 4XZ -0.00001 0.00019 0.00003 0.00087 0.00000 185 4YZ -0.00003 0.00077 0.00121 0.00176 -0.00002 186 22 H 1S 0.00000 -0.00005 -0.00022 -0.00004 0.00001 187 2S 0.00004 -0.00092 -0.00552 -0.00111 0.00047 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00004 -0.00022 189 2S 0.00006 -0.00079 0.00100 -0.00101 -0.00698 146 147 148 149 150 146 3S 0.78075 147 3PX 0.00000 0.26928 148 3PY 0.00000 0.00000 0.27216 149 3PZ 0.00000 0.00000 0.00000 0.31749 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 -0.00582 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 O 1S -0.00001 0.00000 0.00002 0.00000 0.00000 157 2S 0.00035 0.00000 -0.00049 0.00000 0.00000 158 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 159 2PY -0.00097 0.00000 -0.00579 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 161 3S 0.00634 0.00000 -0.00443 -0.00001 -0.00002 162 3PX 0.00000 0.00091 0.00000 0.00000 0.00000 163 3PY -0.00445 0.00000 -0.02467 0.00000 -0.00007 164 3PZ 0.00001 0.00000 0.00000 0.00043 0.00000 165 4XX -0.00002 0.00000 -0.00007 0.00000 0.00000 166 4YY -0.00026 0.00000 0.00002 0.00000 0.00000 167 4ZZ 0.00001 0.00000 -0.00004 0.00000 0.00000 168 4XY 0.00000 0.00001 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 -0.00001 0.00000 171 21 C 1S 0.00089 -0.00035 -0.00268 -0.00021 0.00000 172 2S -0.01433 0.00389 0.02693 0.00213 -0.00002 173 2PX 0.00276 -0.00344 0.01734 0.00123 -0.00015 174 2PY 0.00721 0.01106 0.02032 0.00939 -0.00031 175 2PZ 0.00242 0.00146 0.01253 -0.00402 0.00001 176 3S -0.06154 0.00145 0.02191 0.00058 0.00036 177 3PX -0.00547 0.00003 0.00902 0.00254 -0.00036 178 3PY -0.00300 0.00682 0.00005 0.00585 -0.00015 179 3PZ -0.00495 0.00456 0.00591 0.00950 -0.00006 180 4XX -0.00106 -0.00128 0.00081 0.00133 0.00002 181 4YY 0.00563 0.00226 -0.00057 0.00157 -0.00010 182 4ZZ -0.00164 0.00109 -0.00026 -0.00102 -0.00001 183 4XY 0.00085 0.00029 0.00114 0.00086 0.00000 184 4XZ 0.00009 -0.00005 0.00060 0.00017 0.00000 185 4YZ 0.00062 0.00086 0.00081 0.00080 -0.00004 186 22 H 1S -0.00144 -0.00529 -0.00047 0.00039 0.00009 187 2S -0.00055 -0.02216 -0.00293 0.00216 0.00063 188 23 H 1S -0.00192 0.00067 -0.00077 -0.00538 0.00000 189 2S -0.00674 0.00496 -0.00373 -0.02731 -0.00015 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 O 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 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00026 0.00001 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 163 3PY 0.00002 -0.00004 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00003 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 C 1S -0.00013 0.00000 -0.00006 -0.00001 -0.00005 172 2S 0.00252 -0.00009 0.00085 0.00011 0.00064 173 2PX 0.00208 -0.00003 -0.00002 -0.00001 0.00046 174 2PY 0.00179 -0.00021 0.00055 0.00012 0.00053 175 2PZ 0.00139 -0.00004 0.00041 0.00005 0.00007 176 3S 0.00288 0.00020 0.00030 0.00002 0.00024 177 3PX 0.00112 -0.00003 0.00011 0.00004 0.00011 178 3PY 0.00042 0.00009 0.00005 -0.00001 0.00004 179 3PZ 0.00079 -0.00016 0.00013 0.00007 0.00025 180 4XX 0.00002 -0.00004 -0.00001 0.00000 0.00000 181 4YY -0.00004 -0.00006 0.00011 -0.00004 0.00007 182 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00016 -0.00004 -0.00001 0.00000 0.00009 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00013 0.00000 0.00008 0.00000 0.00001 186 22 H 1S 0.00000 -0.00001 0.00003 0.00000 0.00000 187 2S -0.00031 -0.00025 -0.00010 0.00000 0.00001 188 23 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 189 2S -0.00015 0.00077 0.00002 0.00005 -0.00014 156 157 158 159 160 156 20 O 1S 2.07618 157 2S -0.04171 0.50284 158 2PX 0.00000 0.00000 0.64517 159 2PY 0.00000 0.00000 0.00000 0.65541 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.72013 161 3S -0.04198 0.45993 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.20441 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21120 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.23671 165 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 166 4YY -0.00042 -0.00463 0.00000 0.00000 0.00000 167 4ZZ -0.00045 -0.00364 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 C 1S 0.00000 -0.00001 -0.00004 -0.00017 -0.00003 172 2S 0.00000 -0.00007 0.00268 0.01084 0.00177 173 2PX -0.00012 0.00253 0.00047 0.01207 0.00191 174 2PY -0.00034 0.00702 0.01054 0.02149 0.00808 175 2PZ -0.00008 0.00164 0.00206 0.00851 -0.00028 176 3S 0.00104 -0.01572 0.00172 0.00981 0.00124 177 3PX 0.00016 -0.00180 -0.00020 0.00557 0.00183 178 3PY -0.00014 0.00072 0.00522 0.00124 0.00413 179 3PZ 0.00011 -0.00119 0.00272 0.00377 0.00310 180 4XX 0.00001 -0.00022 -0.00009 0.00023 0.00035 181 4YY -0.00006 0.00172 0.00157 -0.00034 0.00107 182 4ZZ 0.00001 -0.00020 0.00019 -0.00006 0.00009 183 4XY -0.00004 0.00100 -0.00010 0.00244 0.00122 184 4XZ -0.00001 0.00019 0.00003 0.00088 0.00000 185 4YZ -0.00003 0.00077 0.00122 0.00176 -0.00002 186 22 H 1S 0.00000 -0.00005 -0.00022 -0.00004 0.00001 187 2S 0.00004 -0.00092 -0.00553 -0.00111 0.00048 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00004 -0.00022 189 2S 0.00006 -0.00079 0.00100 -0.00100 -0.00699 161 162 163 164 165 161 3S 0.78069 162 3PX 0.00000 0.26927 163 3PY 0.00000 0.00000 0.27231 164 3PZ 0.00000 0.00000 0.00000 0.31731 165 4XX -0.00300 0.00000 0.00000 0.00000 0.00091 166 4YY -0.01288 0.00000 0.00000 0.00000 -0.00008 167 4ZZ -0.00581 0.00000 0.00000 0.00000 0.00002 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 C 1S 0.00089 -0.00036 -0.00267 -0.00021 0.00000 172 2S -0.01432 0.00390 0.02688 0.00216 -0.00002 173 2PX 0.00277 -0.00344 0.01734 0.00125 -0.00015 174 2PY 0.00719 0.01107 0.02015 0.00944 -0.00030 175 2PZ 0.00244 0.00148 0.01259 -0.00402 0.00001 176 3S -0.06153 0.00145 0.02188 0.00060 0.00037 177 3PX -0.00547 0.00002 0.00901 0.00256 -0.00036 178 3PY -0.00297 0.00680 0.00003 0.00588 -0.00015 179 3PZ -0.00497 0.00459 0.00594 0.00943 -0.00006 180 4XX -0.00106 -0.00128 0.00081 0.00134 0.00002 181 4YY 0.00562 0.00226 -0.00058 0.00157 -0.00010 182 4ZZ -0.00164 0.00110 -0.00024 -0.00103 -0.00001 183 4XY 0.00085 0.00029 0.00113 0.00086 0.00000 184 4XZ 0.00009 -0.00005 0.00061 0.00017 0.00000 185 4YZ 0.00063 0.00086 0.00081 0.00079 -0.00004 186 22 H 1S -0.00143 -0.00530 -0.00047 0.00039 0.00009 187 2S -0.00054 -0.02217 -0.00294 0.00218 0.00062 188 23 H 1S -0.00192 0.00067 -0.00076 -0.00539 0.00000 189 2S -0.00675 0.00496 -0.00369 -0.02735 -0.00015 166 167 168 169 170 166 4YY 0.00284 167 4ZZ -0.00006 0.00080 168 4XY 0.00000 0.00000 0.00152 169 4XZ 0.00000 0.00000 0.00000 0.00046 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 171 21 C 1S -0.00013 0.00000 -0.00006 -0.00001 -0.00005 172 2S 0.00251 -0.00009 0.00085 0.00011 0.00064 173 2PX 0.00207 -0.00003 -0.00002 -0.00001 0.00046 174 2PY 0.00177 -0.00020 0.00055 0.00012 0.00053 175 2PZ 0.00140 -0.00004 0.00041 0.00005 0.00007 176 3S 0.00287 0.00020 0.00030 0.00002 0.00024 177 3PX 0.00112 -0.00003 0.00011 0.00004 0.00011 178 3PY 0.00042 0.00010 0.00005 -0.00001 0.00004 179 3PZ 0.00080 -0.00017 0.00013 0.00007 0.00025 180 4XX 0.00002 -0.00004 -0.00001 0.00000 0.00001 181 4YY -0.00004 -0.00006 0.00011 -0.00004 0.00007 182 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00016 -0.00004 -0.00001 0.00000 0.00009 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00013 0.00000 0.00008 0.00000 0.00001 186 22 H 1S 0.00000 -0.00001 0.00003 0.00000 0.00000 187 2S -0.00031 -0.00025 -0.00010 0.00000 0.00001 188 23 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 189 2S -0.00015 0.00077 0.00002 0.00005 -0.00015 171 172 173 174 175 171 21 C 1S 2.05026 172 2S -0.01451 0.34527 173 2PX 0.00000 0.00000 0.41375 174 2PY 0.00000 0.00000 0.00000 0.28615 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.43025 176 3S -0.02853 0.21770 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08615 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04349 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08371 180 4XX -0.00139 -0.00011 0.00000 0.00000 0.00000 181 4YY -0.00102 -0.00770 0.00000 0.00000 0.00000 182 4ZZ -0.00143 0.00062 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00192 0.03396 0.08992 0.00000 0.01119 187 2S -0.00117 0.01726 0.05216 0.00000 0.00755 188 23 H 1S -0.00194 0.03407 0.00225 0.00000 0.09857 189 2S -0.00114 0.01739 0.00195 0.00000 0.05830 176 177 178 179 180 176 3S 0.24105 177 3PX 0.00000 0.06178 178 3PY 0.00000 0.00000 0.02824 179 3PZ 0.00000 0.00000 0.00000 0.06598 180 4XX 0.00123 0.00000 0.00000 0.00000 0.00298 181 4YY -0.00809 0.00000 0.00000 0.00000 -0.00035 182 4ZZ 0.00233 0.00000 0.00000 0.00000 -0.00051 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04149 0.04466 0.00000 0.00202 0.00754 187 2S 0.02412 0.03595 0.00000 0.00023 0.00803 188 23 H 1S 0.04287 0.00041 0.00000 0.04299 -0.00144 189 2S 0.02661 0.00039 0.00000 0.02688 -0.00552 181 182 183 184 185 181 4YY 0.00328 182 4ZZ -0.00042 0.00313 183 4XY 0.00000 0.00000 0.00256 184 4XZ 0.00000 0.00000 0.00000 0.00121 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00235 186 22 H 1S -0.00140 -0.00146 0.00000 0.00171 0.00000 187 2S -0.00271 -0.00464 0.00000 0.00034 0.00000 188 23 H 1S -0.00139 0.00895 0.00000 0.00023 0.00000 189 2S -0.00279 0.00958 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.22294 187 2S 0.11287 0.16170 188 23 H 1S -0.00058 -0.00997 0.22259 189 2S -0.01097 -0.04053 0.11685 0.18520 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.70232 3 2PX 0.66074 4 2PY 0.74646 5 2PZ 0.67727 6 3S 0.50063 7 3PX 0.30140 8 3PY 0.20188 9 3PZ 0.31646 10 4XX -0.00999 11 4YY 0.00139 12 4ZZ -0.00731 13 4XY 0.00900 14 4XZ 0.00562 15 4YZ 0.00981 16 2 C 1S 1.99281 17 2S 0.70143 18 2PX 0.62536 19 2PY 0.72169 20 2PZ 0.68160 21 3S 0.60313 22 3PX 0.30474 23 3PY 0.25712 24 3PZ 0.25872 25 4XX -0.01402 26 4YY 0.01101 27 4ZZ -0.00501 28 4XY 0.00445 29 4XZ 0.00747 30 4YZ 0.00653 31 3 C 1S 1.99281 32 2S 0.70140 33 2PX 0.62547 34 2PY 0.72164 35 2PZ 0.68152 36 3S 0.60326 37 3PX 0.30453 38 3PY 0.25724 39 3PZ 0.25874 40 4XX -0.01399 41 4YY 0.01100 42 4ZZ -0.00501 43 4XY 0.00445 44 4XZ 0.00749 45 4YZ 0.00652 46 4 C 1S 1.99197 47 2S 0.70229 48 2PX 0.66080 49 2PY 0.74640 50 2PZ 0.67730 51 3S 0.50064 52 3PX 0.30128 53 3PY 0.20197 54 3PZ 0.31649 55 4XX -0.00998 56 4YY 0.00141 57 4ZZ -0.00733 58 4XY 0.00900 59 4XZ 0.00562 60 4YZ 0.00981 61 5 H 1S 0.53332 62 2S 0.35120 63 6 H 1S 0.53332 64 2S 0.35121 65 7 C 1S 1.99238 66 2S 0.70397 67 2PX 0.58748 68 2PY 0.75187 69 2PZ 0.65514 70 3S 0.50405 71 3PX 0.23759 72 3PY 0.17136 73 3PZ 0.27956 74 4XX -0.00694 75 4YY 0.00813 76 4ZZ -0.00341 77 4XY 0.01083 78 4XZ 0.01093 79 4YZ 0.01430 80 8 H 1S 0.53222 81 2S 0.29825 82 9 C 1S 1.99238 83 2S 0.70393 84 2PX 0.58742 85 2PY 0.75208 86 2PZ 0.65498 87 3S 0.50413 88 3PX 0.23745 89 3PY 0.17153 90 3PZ 0.27953 91 4XX -0.00692 92 4YY 0.00817 93 4ZZ -0.00344 94 4XY 0.01081 95 4XZ 0.01095 96 4YZ 0.01430 97 10 H 1S 0.53223 98 2S 0.29827 99 11 H 1S 0.53364 100 2S 0.33919 101 12 H 1S 0.53365 102 2S 0.33922 103 13 C 1S 1.99221 104 2S 0.68102 105 2PX 0.71911 106 2PY 0.68984 107 2PZ 0.69611 108 3S 0.58732 109 3PX 0.33866 110 3PY 0.26383 111 3PZ 0.28332 112 4XX 0.00486 113 4YY -0.00227 114 4ZZ -0.00064 115 4XY 0.00701 116 4XZ 0.00958 117 4YZ 0.00772 118 14 H 1S 0.52756 119 2S 0.32790 120 15 H 1S 0.52593 121 2S 0.33047 122 16 C 1S 1.99221 123 2S 0.68102 124 2PX 0.71909 125 2PY 0.68986 126 2PZ 0.69611 127 3S 0.58732 128 3PX 0.33866 129 3PY 0.26394 130 3PZ 0.28325 131 4XX 0.00485 132 4YY -0.00226 133 4ZZ -0.00063 134 4XY 0.00703 135 4XZ 0.00957 136 4YZ 0.00771 137 17 H 1S 0.52755 138 2S 0.32788 139 18 H 1S 0.52593 140 2S 0.33048 141 19 O 1S 1.99238 142 2S 0.89917 143 2PX 0.93242 144 2PY 0.94921 145 2PZ 1.01558 146 3S 1.02326 147 3PX 0.52035 148 3PY 0.56547 149 3PZ 0.58466 150 4XX 0.00086 151 4YY -0.00161 152 4ZZ -0.00655 153 4XY 0.00753 154 4XZ 0.00382 155 4YZ 0.00628 156 20 O 1S 1.99238 157 2S 0.89918 158 2PX 0.93243 159 2PY 0.94944 160 2PZ 1.01535 161 3S 1.02321 162 3PX 0.52032 163 3PY 0.56567 164 3PZ 0.58444 165 4XX 0.00086 166 4YY -0.00163 167 4ZZ -0.00653 168 4XY 0.00754 169 4XZ 0.00382 170 4YZ 0.00629 171 21 C 1S 1.99201 172 2S 0.71310 173 2PX 0.70868 174 2PY 0.51736 175 2PZ 0.73272 176 3S 0.47412 177 3PX 0.23614 178 3PY 0.10667 179 3PZ 0.25032 180 4XX 0.01193 181 4YY 0.00118 182 4ZZ 0.01379 183 4XY 0.01803 184 4XZ 0.00776 185 4YZ 0.01627 186 22 H 1S 0.53862 187 2S 0.30640 188 23 H 1S 0.53904 189 2S 0.31146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926397 0.511510 -0.044455 0.551168 0.368699 -0.050665 2 C 0.511510 5.029618 -0.023859 -0.044516 -0.053716 0.006255 3 C -0.044455 -0.023859 5.029835 0.511249 0.006255 -0.053716 4 C 0.551168 -0.044516 0.511249 4.926989 -0.050686 0.368711 5 H 0.368699 -0.053716 0.006255 -0.050686 0.622257 -0.007451 6 H -0.050665 0.006255 -0.053716 0.368711 -0.007451 0.622238 7 C -0.034359 0.159026 -0.011955 -0.033055 0.001183 -0.000002 8 H -0.006346 -0.031282 0.001795 0.002526 0.000551 0.000003 9 C -0.032958 -0.011945 0.159218 -0.034562 -0.000001 0.001181 10 H 0.002514 0.001796 -0.031370 -0.006346 0.000003 0.000555 11 H 0.007152 0.000207 0.363137 -0.041424 -0.000136 -0.007466 12 H -0.041437 0.363146 0.000205 0.007152 -0.007466 -0.000137 13 C -0.030723 -0.035373 0.375260 -0.021540 -0.000188 0.005456 14 H 0.000942 0.001756 -0.034011 0.003920 0.000016 -0.000192 15 H 0.002116 0.002044 -0.038336 -0.006115 0.000006 -0.000043 16 C -0.021573 0.375333 -0.035358 -0.030721 0.005456 -0.000187 17 H 0.003915 -0.034005 0.001749 0.000944 -0.000192 0.000016 18 H -0.006106 -0.038355 0.002053 0.002110 -0.000043 0.000006 19 O 0.000991 -0.000628 -0.021091 0.001076 0.000002 -0.000032 20 O 0.001068 -0.021066 -0.000634 0.000995 -0.000032 0.000002 21 C -0.000148 0.000316 0.000314 -0.000148 0.000000 0.000000 22 H 0.000013 -0.000132 -0.000132 0.000013 0.000000 0.000000 23 H -0.000069 0.000907 0.000910 -0.000070 0.000000 0.000000 7 8 9 10 11 12 1 C -0.034359 -0.006346 -0.032958 0.002514 0.007152 -0.041437 2 C 0.159026 -0.031282 -0.011945 0.001796 0.000207 0.363146 3 C -0.011955 0.001795 0.159218 -0.031370 0.363137 0.000205 4 C -0.033055 0.002526 -0.034562 -0.006346 -0.041424 0.007152 5 H 0.001183 0.000551 -0.000001 0.000003 -0.000136 -0.007466 6 H -0.000002 0.000003 0.001181 0.000555 -0.007466 -0.000137 7 C 4.956473 0.382441 0.452980 -0.039909 0.001874 -0.014251 8 H 0.382441 0.551191 -0.039909 -0.001042 -0.000049 -0.001363 9 C 0.452980 -0.039909 4.956559 0.382448 -0.014299 0.001864 10 H -0.039909 -0.001042 0.382448 0.551318 -0.001377 -0.000048 11 H 0.001874 -0.000049 -0.014299 -0.001377 0.610288 -0.000004 12 H -0.014251 -0.001363 0.001864 -0.000048 -0.000004 0.610283 13 C -0.018659 0.000293 -0.009687 0.001373 -0.049997 0.005445 14 H 0.001400 -0.000069 -0.012441 0.000686 -0.000701 -0.000175 15 H 0.000377 0.000006 0.002676 -0.000098 -0.000813 -0.000125 16 C -0.009618 0.001362 -0.018608 0.000291 0.005444 -0.050007 17 H -0.012471 0.000687 0.001400 -0.000069 -0.000175 -0.000702 18 H 0.002672 -0.000098 0.000376 0.000006 -0.000125 -0.000810 19 O -0.032232 0.002415 0.209128 -0.037955 0.001401 -0.000023 20 O 0.209185 -0.037949 -0.032257 0.002415 -0.000023 0.001398 21 C -0.052126 0.005573 -0.052125 0.005570 -0.000094 -0.000093 22 H 0.003050 0.000111 0.003057 0.000111 0.000001 0.000001 23 H 0.005204 -0.000368 0.005191 -0.000368 0.000011 0.000011 13 14 15 16 17 18 1 C -0.030723 0.000942 0.002116 -0.021573 0.003915 -0.006106 2 C -0.035373 0.001756 0.002044 0.375333 -0.034005 -0.038355 3 C 0.375260 -0.034011 -0.038336 -0.035358 0.001749 0.002053 4 C -0.021540 0.003920 -0.006115 -0.030721 0.000944 0.002110 5 H -0.000188 0.000016 0.000006 0.005456 -0.000192 -0.000043 6 H 0.005456 -0.000192 -0.000043 -0.000187 0.000016 0.000006 7 C -0.018659 0.001400 0.000377 -0.009618 -0.012471 0.002672 8 H 0.000293 -0.000069 0.000006 0.001362 0.000687 -0.000098 9 C -0.009687 -0.012441 0.002676 -0.018608 0.001400 0.000376 10 H 0.001373 0.000686 -0.000098 0.000291 -0.000069 0.000006 11 H -0.049997 -0.000701 -0.000813 0.005444 -0.000175 -0.000125 12 H 0.005445 -0.000175 -0.000125 -0.050007 -0.000702 -0.000810 13 C 5.061548 0.352029 0.372514 0.339177 -0.030477 -0.032927 14 H 0.352029 0.608706 -0.040766 -0.030488 -0.014025 0.004662 15 H 0.372514 -0.040766 0.604304 -0.032913 0.004663 -0.013178 16 C 0.339177 -0.030488 -0.032913 5.061471 0.352011 0.372530 17 H -0.030477 -0.014025 0.004663 0.352011 0.608714 -0.040782 18 H -0.032927 0.004662 -0.013178 0.372530 -0.040782 0.604338 19 O -0.007165 0.016348 0.000097 0.001083 -0.000046 -0.000035 20 O 0.001093 -0.000047 -0.000035 -0.007182 0.016375 0.000097 21 C -0.000416 -0.000780 -0.000022 -0.000423 -0.000781 -0.000022 22 H 0.000098 0.000316 -0.000002 0.000098 0.000316 -0.000002 23 H 0.000552 -0.001632 0.000046 0.000559 -0.001635 0.000046 19 20 21 22 23 1 C 0.000991 0.001068 -0.000148 0.000013 -0.000069 2 C -0.000628 -0.021066 0.000316 -0.000132 0.000907 3 C -0.021091 -0.000634 0.000314 -0.000132 0.000910 4 C 0.001076 0.000995 -0.000148 0.000013 -0.000070 5 H 0.000002 -0.000032 0.000000 0.000000 0.000000 6 H -0.000032 0.000002 0.000000 0.000000 0.000000 7 C -0.032232 0.209185 -0.052126 0.003050 0.005204 8 H 0.002415 -0.037949 0.005573 0.000111 -0.000368 9 C 0.209128 -0.032257 -0.052125 0.003057 0.005191 10 H -0.037955 0.002415 0.005570 0.000111 -0.000368 11 H 0.001401 -0.000023 -0.000094 0.000001 0.000011 12 H -0.000023 0.001398 -0.000093 0.000001 0.000011 13 C -0.007165 0.001093 -0.000416 0.000098 0.000552 14 H 0.016348 -0.000047 -0.000780 0.000316 -0.001632 15 H 0.000097 -0.000035 -0.000022 -0.000002 0.000046 16 C 0.001083 -0.007182 -0.000423 0.000098 0.000559 17 H -0.000046 0.016375 -0.000781 0.000316 -0.001635 18 H -0.000035 0.000097 -0.000022 -0.000002 0.000046 19 O 8.238560 -0.040233 0.246450 -0.037529 -0.047735 20 O -0.040233 8.238435 0.246418 -0.037522 -0.047732 21 C 0.246450 0.246418 4.680551 0.364827 0.357230 22 H -0.037529 -0.037522 0.364827 0.610375 -0.062045 23 H -0.047735 -0.047732 0.357230 -0.062045 0.641488 Mulliken charges: 1 1 C -0.107646 2 C -0.157038 3 C -0.157064 4 C -0.107672 5 H 0.115482 6 H 0.115468 7 C 0.082773 8 H 0.169521 9 C 0.082711 10 H 0.169498 11 H 0.127167 12 H 0.127137 13 C -0.277686 14 H 0.144546 15 H 0.143594 16 C -0.277735 17 H 0.144570 18 H 0.143584 19 O -0.492847 20 O -0.492769 21 C 0.199926 22 H 0.154979 23 H 0.149498 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007836 2 C -0.029900 3 C -0.029896 4 C 0.007796 7 C 0.252295 9 C 0.252209 13 C 0.010454 16 C 0.010419 19 O -0.492847 20 O -0.492769 21 C 0.504404 APT charges: 1 1 C -0.484190 2 C -0.592899 3 C -0.593036 4 C -0.484453 5 H 0.584579 6 H 0.584527 7 C -0.365255 8 H 0.517958 9 C -0.365181 10 H 0.518017 11 H 0.460220 12 H 0.460266 13 C -0.861185 14 H 0.334954 15 H 0.546137 16 C -0.861218 17 H 0.334878 18 H 0.546177 19 O -0.345554 20 O -0.345421 21 C -0.539864 22 H 0.630580 23 H 0.319965 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100389 2 C -0.132633 3 C -0.132816 4 C 0.100074 7 C 0.152703 9 C 0.152836 13 C 0.019906 16 C 0.019836 19 O -0.345554 20 O -0.345421 21 C 0.410680 Electronic spatial extent (au): = 1390.8224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3103 Y= -0.0003 Z= -0.2097 Tot= 0.3746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8585 YY= -66.1585 ZZ= -61.7278 XY= -0.0024 XZ= 2.6009 YZ= -0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2769 YY= -1.5769 ZZ= 2.8538 XY= -0.0024 XZ= 2.6009 YZ= -0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8792 YYY= 0.0147 ZZZ= -2.9500 XYY= -5.2695 XXY= -0.0202 XXZ= 1.4964 XZZ= 3.9421 YZZ= -0.0066 YYZ= -5.0901 XYZ= -0.0109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5564 YYYY= -454.7206 ZZZZ= -407.1645 XXXY= -0.0383 XXXZ= 19.5273 YYYX= 0.0073 YYYZ= -0.0076 ZZZX= -0.3715 ZZZY= 0.0257 XXYY= -253.5409 XXZZ= -216.4266 YYZZ= -137.9534 XXYZ= -0.0200 YYXZ= 3.5026 ZZXY= 0.0066 N-N= 6.604941478228D+02 E-N=-2.486042290310D+03 KE= 4.958094346500D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170445 29.026886 2 O -19.170417 29.026912 3 O -10.293254 15.889667 4 O -10.241241 15.882516 5 O -10.240713 15.893942 6 O -10.188207 15.890417 7 O -10.188169 15.886069 8 O -10.180507 15.882655 9 O -10.180311 15.889292 10 O -10.166789 15.876199 11 O -10.166276 15.886095 12 O -1.088070 2.283559 13 O -0.999383 2.767630 14 O -0.835080 1.394714 15 O -0.760555 1.677503 16 O -0.734137 1.497505 17 O -0.732310 1.513676 18 O -0.641312 1.900748 19 O -0.612376 1.610798 20 O -0.599428 1.542456 21 O -0.587121 1.401545 22 O -0.527541 1.247151 23 O -0.511451 1.103901 24 O -0.493561 1.049526 25 O -0.470947 1.359524 26 O -0.443152 1.028057 27 O -0.442932 1.608331 28 O -0.434991 1.690057 29 O -0.406476 1.392590 30 O -0.399561 1.219069 31 O -0.388383 1.811778 32 O -0.385878 1.223358 33 O -0.372181 1.422763 34 O -0.355788 1.385026 35 O -0.347157 2.474002 36 O -0.324461 1.482241 37 O -0.317520 1.405674 38 O -0.313650 1.774039 39 O -0.279438 1.502748 40 O -0.202593 1.352089 41 O -0.183871 1.752010 42 V 0.000720 1.510725 43 V 0.017759 1.637723 44 V 0.080536 0.954781 45 V 0.107048 1.041123 46 V 0.113917 1.991212 47 V 0.120991 0.961795 48 V 0.125972 1.514312 49 V 0.132782 1.334288 50 V 0.144507 1.273842 51 V 0.146388 1.254280 52 V 0.164471 1.925331 53 V 0.168395 1.646471 54 V 0.175841 1.299122 55 V 0.191583 1.262947 56 V 0.192284 1.997644 57 V 0.203074 1.233104 58 V 0.228769 1.228868 59 V 0.235376 1.167292 60 V 0.242941 1.427181 61 V 0.252969 1.464691 62 V 0.309578 1.689258 63 V 0.313855 1.508058 64 V 0.327890 1.919121 65 V 0.358489 2.545463 66 V 0.437483 1.981455 67 V 0.471551 1.808771 68 V 0.475928 1.813624 69 V 0.493247 1.677309 70 V 0.513326 2.067381 71 V 0.522676 1.954623 72 V 0.542352 2.475980 73 V 0.544419 1.920921 74 V 0.552827 1.951877 75 V 0.561825 2.276966 76 V 0.574674 2.142241 77 V 0.605491 2.269783 78 V 0.619000 1.980593 79 V 0.636776 1.989859 80 V 0.646223 2.490608 81 V 0.677821 2.473534 82 V 0.688274 2.500634 83 V 0.708615 2.479209 84 V 0.722633 2.480950 85 V 0.745056 2.569214 86 V 0.771353 2.526489 87 V 0.778567 2.228616 88 V 0.801056 2.668569 89 V 0.807656 2.458904 90 V 0.816151 2.575336 91 V 0.834049 2.514363 92 V 0.850853 2.702954 93 V 0.851689 2.261997 94 V 0.856993 2.778659 95 V 0.881765 2.805974 96 V 0.882709 2.626988 97 V 0.888646 2.727734 98 V 0.893911 2.460819 99 V 0.896012 2.577708 100 V 0.914003 2.683337 101 V 0.924715 2.583956 102 V 0.941924 2.582428 103 V 0.952611 2.695598 104 V 1.007919 2.239771 105 V 1.014834 2.432110 106 V 1.026740 2.835762 107 V 1.038022 2.336633 108 V 1.097709 3.175721 109 V 1.098684 2.941791 110 V 1.129618 2.461329 111 V 1.187423 2.703098 112 V 1.188680 3.035668 113 V 1.223279 2.411687 114 V 1.236815 2.496444 115 V 1.281788 2.619739 116 V 1.292358 2.575555 117 V 1.378412 2.658565 118 V 1.379613 2.833295 119 V 1.428298 2.612301 120 V 1.444458 2.590143 121 V 1.451011 2.632991 122 V 1.482615 2.611957 123 V 1.502799 2.854190 124 V 1.518740 2.815212 125 V 1.531069 2.760517 126 V 1.622097 2.793446 127 V 1.647058 2.764981 128 V 1.665589 2.877699 129 V 1.713874 2.911180 130 V 1.736631 2.905655 131 V 1.771967 2.929490 132 V 1.775577 3.074899 133 V 1.795633 3.099248 134 V 1.855939 3.224031 135 V 1.862802 3.107703 136 V 1.899399 3.317401 137 V 1.915594 3.229657 138 V 1.931427 3.860237 139 V 1.969221 3.391372 140 V 1.987784 3.402576 141 V 1.993934 3.617315 142 V 2.005353 3.415483 143 V 2.027545 3.666047 144 V 2.032418 3.533236 145 V 2.057489 3.452288 146 V 2.104223 3.471016 147 V 2.128632 3.540891 148 V 2.158731 3.709452 149 V 2.163805 3.696008 150 V 2.218028 3.479215 151 V 2.240135 3.497962 152 V 2.258258 3.596284 153 V 2.270189 3.522965 154 V 2.304364 3.965330 155 V 2.314269 3.629635 156 V 2.320754 3.612396 157 V 2.385436 3.744585 158 V 2.409855 3.826026 159 V 2.411504 3.714487 160 V 2.445100 3.898474 161 V 2.457677 3.856334 162 V 2.484115 3.901052 163 V 2.525440 3.951470 164 V 2.547609 4.030008 165 V 2.595628 4.300144 166 V 2.629218 4.423064 167 V 2.673327 4.227670 168 V 2.691273 4.250910 169 V 2.698560 4.367695 170 V 2.704128 4.335404 171 V 2.737015 4.261358 172 V 2.756539 4.301587 173 V 2.834005 4.415736 174 V 2.849209 4.641370 175 V 2.859948 4.635450 176 V 2.945409 4.770611 177 V 3.118531 4.888361 178 V 3.142412 4.867289 179 V 4.014556 10.856331 180 V 4.145405 10.684660 181 V 4.149625 10.153483 182 V 4.251761 10.325574 183 V 4.276316 10.302892 184 V 4.373820 10.564888 185 V 4.412384 10.414759 186 V 4.468002 10.422248 187 V 4.512071 10.458693 188 V 4.677906 10.784239 189 V 4.941018 11.865129 Total kinetic energy from orbitals= 4.958094346500D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.518 -0.013 175.147 1.190 0.014 128.430 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 -0.018755812 0.018689608 0.000432947 2 6 0.019811172 0.001098598 -0.007018125 3 6 0.019786600 -0.001089706 -0.007041995 4 6 -0.018782542 -0.018636265 0.000434719 5 1 0.000355577 -0.000820335 -0.002239789 6 1 0.000351161 0.000824287 -0.002245354 7 6 0.001363702 -0.021246165 0.022366110 8 1 0.003589093 0.005370077 -0.009570170 9 6 0.001324802 0.021181694 0.022374223 10 1 0.003604655 -0.005362077 -0.009547131 11 1 -0.004469807 0.000246392 0.000204683 12 1 -0.004461868 -0.000263700 0.000198203 13 6 0.000893535 0.008973249 0.012543368 14 1 -0.008483548 -0.000233883 -0.003087580 15 1 0.004646392 -0.001708380 -0.004551349 16 6 0.000899214 -0.008991298 0.012523938 17 1 -0.008488188 0.000244051 -0.003085329 18 1 0.004643838 0.001714172 -0.004542852 19 8 0.007520939 -0.017452587 -0.001550216 20 8 0.007571172 0.017448943 -0.001511405 21 6 -0.021047457 0.000024397 -0.021555928 22 1 0.000674868 -0.000008091 0.008315643 23 1 0.007452503 -0.000002980 -0.001846610 ------------------------------------------------------------------- Cartesian Forces: Max 0.022374223 RMS 0.010074949 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015330849 RMS 0.003644943 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 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08439 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16232 Eigenvalues --- 0.16924 0.18887 0.23094 0.23915 0.25539 Eigenvalues --- 0.26083 0.27579 0.28274 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33256 0.33973 0.35162 Eigenvalues --- 0.35183 0.36042 0.36145 0.38801 0.38926 Eigenvalues --- 0.40717 0.40996 0.43345 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.55228 -0.55183 -0.18646 0.18643 0.13888 D63 R13 D54 D56 D34 1 -0.13876 0.13842 -0.11769 0.11763 -0.11477 RFO step: Lambda0=4.427947747D-03 Lambda=-1.42284878D-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)= 0.03192022 RMS(Int)= 0.00050430 Iteration 2 RMS(Cart)= 0.00052621 RMS(Int)= 0.00021438 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62788 0.01533 0.00000 -0.00354 -0.00379 2.62409 R2 2.65754 -0.01364 0.00000 -0.00164 -0.00216 2.65538 R3 2.05103 0.00172 0.00000 0.00358 0.00358 2.05461 R4 4.05395 0.00080 0.00000 0.17487 0.17504 4.22899 R5 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R6 2.84859 0.00304 0.00000 0.00835 0.00847 2.85706 R7 2.62807 0.01530 0.00000 -0.00363 -0.00387 2.62420 R8 4.05112 0.00080 0.00000 0.17530 0.17547 4.22659 R9 2.05905 -0.00043 0.00000 -0.00088 -0.00088 2.05817 R10 2.84870 0.00304 0.00000 0.00832 0.00845 2.85714 R11 2.05099 0.00172 0.00000 0.00360 0.00360 2.05459 R12 2.02843 0.00229 0.00000 0.00380 0.00380 2.03223 R13 2.64728 0.00405 0.00000 -0.01760 -0.01705 2.63022 R14 2.66889 -0.00856 0.00000 -0.02606 -0.02626 2.64263 R15 2.02855 0.00227 0.00000 0.00374 0.00374 2.03230 R16 2.66912 -0.00857 0.00000 -0.02614 -0.02634 2.64278 R17 2.09493 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R18 2.09783 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R19 2.91200 0.00338 0.00000 0.02077 0.02069 2.93269 R20 4.29151 0.00203 0.00000 0.05768 0.05775 4.34926 R21 2.09495 -0.00748 0.00000 -0.01618 -0.01603 2.07892 R22 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R23 4.29212 0.00202 0.00000 0.05762 0.05768 4.34980 R24 2.74455 -0.01322 0.00000 -0.03747 -0.03752 2.70703 R25 2.74463 -0.01322 0.00000 -0.03749 -0.03754 2.70709 R26 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R27 2.07410 -0.00233 0.00000 -0.00114 -0.00141 2.07268 A1 2.05856 -0.00022 0.00000 0.00588 0.00565 2.06420 A2 2.11452 -0.00009 0.00000 -0.00849 -0.00857 2.10595 A3 2.09695 -0.00005 0.00000 -0.00220 -0.00235 2.09460 A4 1.66862 0.00669 0.00000 0.03138 0.03116 1.69978 A5 2.10639 -0.00134 0.00000 -0.01238 -0.01280 2.09359 A6 2.09783 -0.00052 0.00000 0.00058 0.00109 2.09891 A7 1.71109 0.00003 0.00000 0.00500 0.00550 1.71660 A8 1.69676 -0.00309 0.00000 -0.03392 -0.03399 1.66277 A9 2.00371 0.00024 0.00000 0.01006 0.01001 2.01372 A10 1.66924 0.00669 0.00000 0.03128 0.03105 1.70029 A11 2.10631 -0.00135 0.00000 -0.01236 -0.01278 2.09353 A12 2.09755 -0.00051 0.00000 0.00064 0.00114 2.09869 A13 1.71084 0.00005 0.00000 0.00501 0.00551 1.71634 A14 1.69748 -0.00310 0.00000 -0.03404 -0.03410 1.66338 A15 2.00362 0.00024 0.00000 0.01007 0.01002 2.01364 A16 2.05845 -0.00023 0.00000 0.00587 0.00564 2.06409 A17 2.09702 -0.00005 0.00000 -0.00223 -0.00238 2.09464 A18 2.11454 -0.00008 0.00000 -0.00846 -0.00855 2.10599 A19 1.53248 0.00304 0.00000 0.00507 0.00441 1.53689 A20 1.88085 -0.00064 0.00000 -0.00872 -0.00867 1.87218 A21 1.79101 0.00538 0.00000 0.02001 0.01986 1.81087 A22 2.30146 -0.00511 0.00000 -0.03770 -0.03749 2.26397 A23 1.94101 0.00391 0.00000 0.03391 0.03381 1.97482 A24 1.90603 -0.00242 0.00000 -0.00154 -0.00169 1.90434 A25 1.88093 -0.00061 0.00000 -0.00863 -0.00858 1.87235 A26 1.53333 0.00302 0.00000 0.00490 0.00424 1.53757 A27 1.79132 0.00538 0.00000 0.01989 0.01974 1.81106 A28 2.30091 -0.00510 0.00000 -0.03753 -0.03732 2.26359 A29 1.90593 -0.00243 0.00000 -0.00154 -0.00170 1.90423 A30 1.94097 0.00390 0.00000 0.03383 0.03374 1.97471 A31 1.91819 -0.00015 0.00000 0.00341 0.00380 1.92199 A32 1.88374 0.00037 0.00000 -0.00512 -0.00515 1.87859 A33 1.96887 -0.00115 0.00000 -0.00094 -0.00130 1.96757 A34 1.84595 -0.00035 0.00000 -0.00169 -0.00182 1.84413 A35 1.93014 0.00092 0.00000 0.00722 0.00704 1.93718 A36 1.91230 0.00040 0.00000 -0.00330 -0.00302 1.90928 A37 2.14666 -0.00066 0.00000 0.00472 0.00486 2.15151 A38 1.96886 -0.00116 0.00000 -0.00094 -0.00131 1.96755 A39 1.91816 -0.00015 0.00000 0.00338 0.00377 1.92193 A40 1.88380 0.00038 0.00000 -0.00509 -0.00512 1.87868 A41 1.93014 0.00093 0.00000 0.00726 0.00708 1.93721 A42 1.91231 0.00039 0.00000 -0.00332 -0.00304 1.90927 A43 1.84593 -0.00035 0.00000 -0.00170 -0.00183 1.84410 A44 2.14662 -0.00067 0.00000 0.00470 0.00484 2.15146 A45 1.87452 0.00012 0.00000 -0.00451 -0.00451 1.87001 A46 1.87453 0.00011 0.00000 -0.00454 -0.00454 1.87000 A47 1.86180 0.00452 0.00000 0.01073 0.01080 1.87260 A48 1.88856 0.00115 0.00000 0.01769 0.01732 1.90588 A49 1.89790 -0.00031 0.00000 0.00780 0.00756 1.90546 A50 1.88853 0.00114 0.00000 0.01768 0.01732 1.90585 A51 1.89785 -0.00030 0.00000 0.00783 0.00760 1.90544 A52 2.02283 -0.00536 0.00000 -0.05674 -0.05655 1.96628 A53 1.07247 -0.00008 0.00000 -0.00573 -0.00591 1.06656 A54 1.81219 -0.00010 0.00000 -0.00099 -0.00101 1.81118 A55 1.81195 -0.00011 0.00000 -0.00100 -0.00102 1.81092 D1 -1.15974 0.00333 0.00000 0.01114 0.01144 -1.14830 D2 -2.95402 -0.00061 0.00000 -0.01168 -0.01139 -2.96541 D3 0.61564 0.00369 0.00000 -0.00940 -0.00922 0.60642 D4 1.80852 0.00097 0.00000 -0.02041 -0.02027 1.78825 D5 0.01424 -0.00297 0.00000 -0.04323 -0.04310 -0.02886 D6 -2.69929 0.00134 0.00000 -0.04095 -0.04093 -2.74022 D7 0.00022 0.00000 0.00000 -0.00002 -0.00002 0.00020 D8 2.97016 -0.00234 0.00000 -0.03195 -0.03221 2.93794 D9 -2.96986 0.00234 0.00000 0.03186 0.03213 -2.93773 D10 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00002 D11 -1.31403 0.00195 0.00000 0.02337 0.02344 -1.29060 D12 1.01689 -0.00250 0.00000 -0.01747 -0.01722 0.99967 D13 3.02745 -0.00299 0.00000 -0.01348 -0.01353 3.01392 D14 0.81742 0.00211 0.00000 0.01881 0.01893 0.83636 D15 -3.13484 -0.00234 0.00000 -0.02203 -0.02172 3.12662 D16 -1.12427 -0.00284 0.00000 -0.01804 -0.01803 -1.14231 D17 2.84934 0.00168 0.00000 0.02276 0.02297 2.87231 D18 -1.10293 -0.00277 0.00000 -0.01808 -0.01769 -1.12061 D19 0.90764 -0.00326 0.00000 -0.01409 -0.01400 0.89364 D20 -0.58624 -0.00323 0.00000 0.01115 0.01097 -0.57528 D21 -2.74896 -0.00349 0.00000 -0.00016 -0.00017 -2.74913 D22 1.52903 -0.00320 0.00000 0.00288 0.00285 1.53188 D23 1.17327 0.00265 0.00000 0.02746 0.02703 1.20030 D24 -0.98945 0.00239 0.00000 0.01615 0.01590 -0.97355 D25 -2.99464 0.00268 0.00000 0.01919 0.01891 -2.97573 D26 2.95953 0.00120 0.00000 0.01841 0.01827 2.97780 D27 0.79681 0.00093 0.00000 0.00711 0.00713 0.80395 D28 -1.20838 0.00122 0.00000 0.01015 0.01015 -1.19823 D29 1.16033 -0.00335 0.00000 -0.01128 -0.01159 1.14874 D30 -1.80780 -0.00099 0.00000 0.02032 0.02017 -1.78763 D31 2.95467 0.00061 0.00000 0.01147 0.01118 2.96585 D32 -0.01346 0.00297 0.00000 0.04307 0.04294 0.02948 D33 -0.61622 -0.00370 0.00000 0.00944 0.00926 -0.60696 D34 2.69883 -0.00133 0.00000 0.04104 0.04102 2.73985 D35 -1.01693 0.00248 0.00000 0.01739 0.01714 -0.99980 D36 1.31376 -0.00196 0.00000 -0.02333 -0.02340 1.29036 D37 -3.02756 0.00298 0.00000 0.01342 0.01347 -3.01408 D38 3.13479 0.00233 0.00000 0.02195 0.02164 -3.12676 D39 -0.81771 -0.00210 0.00000 -0.01877 -0.01889 -0.83660 D40 1.12416 0.00283 0.00000 0.01798 0.01798 1.14214 D41 1.10286 0.00276 0.00000 0.01801 0.01762 1.12048 D42 -2.84963 -0.00168 0.00000 -0.02271 -0.02292 -2.87255 D43 -0.90776 0.00326 0.00000 0.01404 0.01395 -0.89381 D44 2.75001 0.00349 0.00000 0.00006 0.00008 2.75008 D45 -1.52798 0.00320 0.00000 -0.00296 -0.00293 -1.53091 D46 0.58724 0.00323 0.00000 -0.01122 -0.01104 0.57621 D47 0.98939 -0.00238 0.00000 -0.01607 -0.01581 0.97357 D48 2.99458 -0.00267 0.00000 -0.01910 -0.01882 2.97577 D49 -1.17338 -0.00264 0.00000 -0.02735 -0.02693 -1.20030 D50 -0.79693 -0.00093 0.00000 -0.00699 -0.00701 -0.80393 D51 1.20827 -0.00122 0.00000 -0.01001 -0.01001 1.19826 D52 -2.95969 -0.00120 0.00000 -0.01827 -0.01812 -2.97781 D53 0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 D54 -1.80705 -0.00098 0.00000 0.02199 0.02168 -1.78537 D55 1.93355 0.00479 0.00000 0.01811 0.01786 1.95141 D56 1.80606 0.00098 0.00000 -0.02185 -0.02154 1.78452 D57 -0.00100 0.00000 0.00000 0.00012 0.00012 -0.00088 D58 -2.54359 0.00576 0.00000 -0.00376 -0.00370 -2.54729 D59 -1.93318 -0.00478 0.00000 -0.01816 -0.01791 -1.95109 D60 2.54295 -0.00577 0.00000 0.00381 0.00375 2.54669 D61 0.00036 0.00000 0.00000 -0.00008 -0.00008 0.00029 D62 -1.95642 -0.00008 0.00000 0.01356 0.01353 -1.94290 D63 2.71118 -0.00651 0.00000 -0.00819 -0.00844 2.70274 D64 0.03581 0.00082 0.00000 0.01271 0.01263 0.04844 D65 1.95605 0.00010 0.00000 -0.01340 -0.01337 1.94268 D66 -0.03638 -0.00082 0.00000 -0.01259 -0.01251 -0.04889 D67 -2.71051 0.00651 0.00000 0.00812 0.00837 -2.70214 D68 -1.72129 0.00040 0.00000 -0.02542 -0.02544 -1.74673 D69 2.53278 0.00023 0.00000 -0.02019 -0.02028 2.51250 D70 0.46385 -0.00052 0.00000 -0.01907 -0.01932 0.44453 D71 -0.00058 0.00000 0.00000 0.00005 0.00006 -0.00053 D72 2.15551 -0.00034 0.00000 0.00925 0.00941 2.16492 D73 -2.09958 0.00001 0.00000 0.00943 0.00948 -2.09010 D74 -2.15674 0.00034 0.00000 -0.00916 -0.00931 -2.16606 D75 -0.00064 0.00000 0.00000 0.00004 0.00004 -0.00061 D76 2.02745 0.00035 0.00000 0.00021 0.00011 2.02756 D77 2.09833 -0.00001 0.00000 -0.00934 -0.00939 2.08894 D78 -2.02875 -0.00035 0.00000 -0.00014 -0.00004 -2.02879 D79 -0.00066 0.00000 0.00000 0.00004 0.00004 -0.00063 D80 -0.50850 0.00079 0.00000 0.02370 0.02383 -0.48467 D81 1.20886 0.00071 0.00000 0.02208 0.02218 1.23104 D82 1.72238 -0.00041 0.00000 0.02534 0.02536 1.74774 D83 -0.46271 0.00052 0.00000 0.01899 0.01925 -0.44347 D84 -2.53165 -0.00023 0.00000 0.02012 0.02021 -2.51144 D85 0.50800 -0.00079 0.00000 -0.02368 -0.02381 0.48419 D86 -1.20977 -0.00071 0.00000 -0.02209 -0.02219 -1.23195 D87 0.05721 0.00152 0.00000 0.02045 0.02049 0.07770 D88 2.08564 0.00575 0.00000 0.05531 0.05563 2.14127 D89 -1.98680 -0.00038 0.00000 0.00155 0.00164 -1.98516 D90 -0.05700 -0.00152 0.00000 -0.02050 -0.02054 -0.07753 D91 -2.08544 -0.00575 0.00000 -0.05536 -0.05568 -2.14112 D92 1.98705 0.00037 0.00000 -0.00162 -0.00171 1.98534 D93 0.45659 0.00257 0.00000 0.01367 0.01382 0.47040 D94 1.56471 0.00245 0.00000 0.00741 0.00736 1.57206 D95 -1.56429 -0.00246 0.00000 -0.00751 -0.00747 -1.57175 D96 -0.45617 -0.00258 0.00000 -0.01378 -0.01393 -0.47009 D97 2.58778 0.00006 0.00000 0.00307 0.00317 2.59094 D98 -2.58729 -0.00006 0.00000 -0.00320 -0.00329 -2.59058 Item Value Threshold Converged? Maximum Force 0.015331 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121718 0.001800 NO RMS Displacement 0.031923 0.001200 NO Predicted change in Energy=-4.925457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.918232 -0.186306 0.024662 2 6 0 -0.981371 -0.845110 0.809839 3 6 0 -0.979722 1.875317 0.811932 4 6 0 -1.917510 1.218859 0.025799 5 1 0 -2.502734 -0.729232 -0.714058 6 1 0 -2.501451 1.763609 -0.712008 7 6 0 0.843956 -0.180026 -0.301009 8 1 0 0.573193 -0.866366 -1.083399 9 6 0 0.844203 1.211829 -0.299616 10 1 0 0.574277 1.899538 -1.081138 11 1 0 -0.843351 2.951189 0.711352 12 1 0 -0.845840 -1.920882 0.707226 13 6 0 -0.555028 1.289743 2.139594 14 1 0 0.430742 1.683255 2.428814 15 1 0 -1.257984 1.655393 2.906067 16 6 0 -0.555573 -0.262170 2.138258 17 1 0 0.430091 -0.656904 2.426200 18 1 0 -1.258307 -0.628644 2.904545 19 8 0 1.901714 1.668563 0.493394 20 8 0 1.900979 -0.638839 0.491312 21 6 0 2.538725 0.514173 1.053437 22 1 0 3.599941 0.514075 0.770083 23 1 0 2.391576 0.513234 2.140338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388609 0.000000 3 C 2.398101 2.720428 0.000000 4 C 1.405165 2.398133 1.388665 0.000000 5 H 1.087253 2.156441 3.381108 2.164471 0.000000 6 H 2.164485 3.381135 2.156509 1.087244 2.492842 7 C 2.781327 2.237886 2.964603 3.112776 3.416515 8 H 2.810246 2.449790 3.677044 3.432504 3.101056 9 C 3.113034 2.965570 2.236617 2.780827 3.891204 10 H 3.433095 3.678169 2.449329 2.810273 4.063641 11 H 3.386855 3.800083 1.089134 2.150527 4.281454 12 H 2.150506 1.089121 3.800003 3.386856 2.487043 13 C 2.917188 2.551002 1.511936 2.515852 4.001644 14 H 3.846152 3.317796 2.154206 3.391818 4.929810 15 H 3.482855 3.274629 2.123958 2.986884 4.510116 16 C 2.515926 1.511893 2.551058 2.917328 3.485010 17 H 3.391676 2.154128 3.317466 3.845990 4.297432 18 H 2.987455 2.123993 3.275128 3.483532 3.827924 19 O 4.272264 3.838081 2.906353 3.873932 5.158152 20 O 3.874134 2.907223 3.836954 4.271838 4.566594 21 C 4.627474 3.781278 3.780278 4.627164 5.485108 22 H 5.612167 4.778848 4.777870 5.611858 6.402433 23 H 4.851791 3.871962 3.871121 4.851535 5.800480 6 7 8 9 10 6 H 0.000000 7 C 3.890808 0.000000 8 H 4.063021 1.075412 0.000000 9 C 3.415835 1.391855 2.237556 0.000000 10 H 3.100780 2.237390 2.765906 1.075445 0.000000 11 H 2.487086 3.698160 4.449883 2.625885 2.515683 12 H 4.281443 2.627266 2.516346 3.699169 4.450909 13 C 3.484931 3.173944 4.038487 2.813124 3.467030 14 H 4.297554 3.330840 4.342408 2.799558 3.519538 15 H 3.827321 4.251146 5.062442 3.859059 4.394837 16 C 4.001780 2.813441 3.466734 3.174157 4.039066 17 H 4.929622 2.799350 3.518755 3.330724 4.342535 18 H 4.510847 3.859578 4.394838 4.251416 5.063175 19 O 4.566168 2.273149 3.267585 1.398499 2.072339 20 O 5.157628 1.398420 2.072317 2.273172 3.267429 21 C 5.484638 2.277866 3.214852 2.277911 3.214763 22 H 6.401946 3.037181 3.808178 3.037303 3.808040 23 H 5.800088 2.972525 3.949973 2.972502 3.949977 11 12 13 14 15 11 H 0.000000 12 H 4.872074 0.000000 13 C 2.209844 3.527657 0.000000 14 H 2.486090 4.193248 1.100110 0.000000 15 H 2.582205 4.218353 1.102418 1.755090 0.000000 16 C 3.527684 2.209849 1.551913 2.200436 2.181733 17 H 4.192934 2.486063 2.200463 2.340161 2.902858 18 H 4.218707 2.582289 2.181733 2.902428 2.284038 19 O 3.037765 4.525361 2.981453 2.431014 3.975532 20 O 4.524165 3.038958 3.531038 3.362682 4.590597 21 C 4.182644 4.183854 3.369355 2.775249 4.376027 22 H 5.068118 5.069314 4.443084 3.763269 5.428118 23 H 4.295390 4.296462 3.047202 2.301530 3.900019 16 17 18 19 20 16 C 0.000000 17 H 1.100118 0.000000 18 H 1.102422 1.755079 0.000000 19 O 3.531511 3.362917 4.590920 0.000000 20 O 2.981435 2.430561 3.975536 2.307403 0.000000 21 C 3.369603 2.775290 4.376081 1.432497 1.432530 22 H 4.443282 3.763225 5.428104 2.072046 2.072052 23 H 3.047448 2.301817 3.899942 2.070549 2.070566 21 22 23 21 C 0.000000 22 H 1.098394 0.000000 23 H 1.096817 1.826950 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 -2.068288 -0.701616 -0.708738 2 6 0 -1.142786 -1.360225 0.089957 3 6 0 -1.141363 1.360202 0.091638 4 6 0 -2.067683 0.703549 -0.707816 5 1 0 -2.642051 -1.244703 -1.455714 6 1 0 -2.640976 1.248139 -1.454045 7 6 0 0.698304 -0.695182 -0.994590 8 1 0 0.438888 -1.381668 -1.780689 9 6 0 0.698430 0.696672 -0.993416 10 1 0 0.439740 1.384237 -1.778856 11 1 0 -1.003636 2.436068 -0.007139 12 1 0 -1.005714 -2.436004 -0.010521 13 6 0 -0.735795 0.774870 1.425374 14 1 0 0.245678 1.168502 1.728700 15 1 0 -1.449744 1.140590 2.181583 16 6 0 -0.736209 -0.777043 1.424278 17 1 0 0.245234 -1.171658 1.726450 18 1 0 -1.449882 -1.143448 2.180422 19 8 0 1.744376 1.153612 -0.185330 20 8 0 1.743837 -1.153791 -0.187053 21 6 0 2.373337 -0.000642 0.384015 22 1 0 3.438525 -0.000706 0.115977 23 1 0 2.210548 -0.001420 1.468684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063072 1.0592437 0.9899948 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 656.3028750282 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: "H:\Transition structures\Exercise_2_exo_TS_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000081 0.006237 -0.000035 Ang= 0.71 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) = -500.486811009 A.U. after 13 cycles NFock= 13 Conv=0.55D-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 -0.008257964 0.006050416 0.001199017 2 6 0.008648071 0.000592671 -0.003670849 3 6 0.008632060 -0.000580538 -0.003672054 4 6 -0.008267876 -0.006033839 0.001198799 5 1 0.000582817 -0.000239609 -0.001145080 6 1 0.000581447 0.000241067 -0.001147178 7 6 -0.000811996 -0.009569394 0.009122466 8 1 0.001635579 0.002794297 -0.004256040 9 6 -0.000819237 0.009534620 0.009119656 10 1 0.001636969 -0.002788025 -0.004248153 11 1 -0.002387773 0.000222619 0.000482797 12 1 -0.002387083 -0.000228259 0.000480515 13 6 -0.000204070 0.002872284 0.004857638 14 1 -0.003325314 0.000545306 -0.001798326 15 1 0.001506093 -0.000582076 -0.001409830 16 6 -0.000203177 -0.002881069 0.004850807 17 1 -0.003327369 -0.000537045 -0.001796736 18 1 0.001504884 0.000583104 -0.001407609 19 8 0.004056671 -0.005745764 -0.001406425 20 8 0.004075338 0.005747702 -0.001396251 21 6 -0.007250684 0.000009166 -0.007835970 22 1 0.000425103 -0.000002978 0.003741506 23 1 0.003957512 -0.000004656 0.000137300 ------------------------------------------------------------------- Cartesian Forces: Max 0.009569394 RMS 0.004102083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005757245 RMS 0.001409183 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 0.00369 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 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08400 0.08866 0.09430 0.11209 Eigenvalues --- 0.11790 0.12182 0.12729 0.15491 0.16236 Eigenvalues --- 0.16921 0.18900 0.23090 0.23912 0.25534 Eigenvalues --- 0.26075 0.27577 0.28270 0.29836 0.30386 Eigenvalues --- 0.31002 0.32081 0.33289 0.33984 0.35162 Eigenvalues --- 0.35184 0.36042 0.36146 0.38801 0.38924 Eigenvalues --- 0.40713 0.40995 0.43289 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.55598 -0.55556 -0.18268 0.18265 0.14316 D63 R13 D54 D56 D34 1 -0.14307 0.13457 -0.11441 0.11436 -0.11014 RFO step: Lambda0=7.656980112D-04 Lambda=-3.69216968D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753117 RMS(Int)= 0.00035368 Iteration 2 RMS(Cart)= 0.00034748 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 2.62409 0.00576 0.00000 -0.00470 -0.00483 2.61926 R2 2.65538 -0.00454 0.00000 0.00384 0.00357 2.65895 R3 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R4 4.22899 0.00084 0.00000 0.12773 0.12786 4.35686 R5 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R6 2.85706 0.00125 0.00000 0.00511 0.00515 2.86222 R7 2.62420 0.00575 0.00000 -0.00479 -0.00492 2.61928 R8 4.22659 0.00084 0.00000 0.12893 0.12907 4.35566 R9 2.05817 -0.00012 0.00000 -0.00022 -0.00022 2.05795 R10 2.85714 0.00125 0.00000 0.00506 0.00510 2.86225 R11 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R12 2.03223 0.00090 0.00000 0.00293 0.00293 2.03517 R13 2.63022 0.00240 0.00000 -0.00819 -0.00777 2.62246 R14 2.64263 -0.00220 0.00000 -0.01140 -0.01140 2.63123 R15 2.03230 0.00089 0.00000 0.00288 0.00288 2.03517 R16 2.64278 -0.00220 0.00000 -0.01150 -0.01150 2.63128 R17 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R18 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R19 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R20 4.34926 0.00153 0.00000 0.07406 0.07406 4.42332 R21 2.07892 -0.00230 0.00000 -0.00846 -0.00847 2.07045 R22 2.08328 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R23 4.34980 0.00153 0.00000 0.07373 0.07372 4.42353 R24 2.70703 -0.00402 0.00000 -0.01494 -0.01505 2.69197 R25 2.70709 -0.00402 0.00000 -0.01497 -0.01508 2.69201 R26 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 R27 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07451 A1 2.06420 -0.00014 0.00000 0.00343 0.00331 2.06751 A2 2.10595 -0.00008 0.00000 -0.00657 -0.00680 2.09915 A3 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09080 A4 1.69978 0.00292 0.00000 0.02278 0.02266 1.72243 A5 2.09359 -0.00069 0.00000 -0.01170 -0.01213 2.08146 A6 2.09891 -0.00030 0.00000 0.00087 0.00111 2.10002 A7 1.71660 0.00018 0.00000 0.01632 0.01655 1.73314 A8 1.66277 -0.00130 0.00000 -0.02522 -0.02518 1.63759 A9 2.01372 0.00020 0.00000 0.00480 0.00490 2.01862 A10 1.70029 0.00292 0.00000 0.02250 0.02237 1.72266 A11 2.09353 -0.00069 0.00000 -0.01165 -0.01207 2.08146 A12 2.09869 -0.00030 0.00000 0.00098 0.00121 2.09990 A13 1.71634 0.00019 0.00000 0.01632 0.01654 1.73289 A14 1.66338 -0.00130 0.00000 -0.02547 -0.02543 1.63795 A15 2.01364 0.00020 0.00000 0.00485 0.00495 2.01859 A16 2.06409 -0.00015 0.00000 0.00348 0.00336 2.06745 A17 2.09464 0.00001 0.00000 -0.00356 -0.00384 2.09080 A18 2.10599 -0.00008 0.00000 -0.00659 -0.00682 2.09918 A19 1.53689 0.00144 0.00000 0.00854 0.00805 1.54493 A20 1.87218 -0.00034 0.00000 -0.00649 -0.00647 1.86571 A21 1.81087 0.00234 0.00000 0.03149 0.03142 1.84229 A22 2.26397 -0.00235 0.00000 -0.03667 -0.03648 2.22749 A23 1.97482 0.00161 0.00000 0.02145 0.02096 1.99578 A24 1.90434 -0.00095 0.00000 -0.00066 -0.00091 1.90343 A25 1.87235 -0.00032 0.00000 -0.00656 -0.00654 1.86580 A26 1.53757 0.00144 0.00000 0.00813 0.00763 1.54520 A27 1.81106 0.00234 0.00000 0.03129 0.03122 1.84228 A28 2.26359 -0.00235 0.00000 -0.03640 -0.03622 2.22738 A29 1.90423 -0.00096 0.00000 -0.00060 -0.00083 1.90340 A30 1.97471 0.00160 0.00000 0.02147 0.02100 1.99571 A31 1.92199 -0.00001 0.00000 -0.00740 -0.00715 1.91484 A32 1.87859 0.00009 0.00000 -0.00033 -0.00037 1.87822 A33 1.96757 -0.00039 0.00000 -0.00012 -0.00031 1.96727 A34 1.84413 -0.00013 0.00000 -0.00039 -0.00045 1.84368 A35 1.93718 0.00030 0.00000 0.01026 0.01012 1.94730 A36 1.90928 0.00015 0.00000 -0.00234 -0.00218 1.90710 A37 2.15151 0.00000 0.00000 0.00506 0.00488 2.15639 A38 1.96755 -0.00039 0.00000 -0.00013 -0.00031 1.96724 A39 1.92193 -0.00001 0.00000 -0.00740 -0.00716 1.91477 A40 1.87868 0.00009 0.00000 -0.00034 -0.00038 1.87830 A41 1.93721 0.00030 0.00000 0.01026 0.01013 1.94734 A42 1.90927 0.00015 0.00000 -0.00234 -0.00217 1.90710 A43 1.84410 -0.00013 0.00000 -0.00038 -0.00044 1.84366 A44 2.15146 0.00000 0.00000 0.00512 0.00495 2.15641 A45 1.87001 0.00008 0.00000 -0.00301 -0.00316 1.86684 A46 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86683 A47 1.87260 0.00166 0.00000 0.00327 0.00293 1.87553 A48 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A49 1.90546 -0.00011 0.00000 0.01089 0.01093 1.91640 A50 1.90585 0.00048 0.00000 0.01019 0.01012 1.91597 A51 1.90544 -0.00010 0.00000 0.01091 0.01096 1.91640 A52 1.96628 -0.00221 0.00000 -0.04333 -0.04329 1.92299 A53 1.06656 -0.00019 0.00000 -0.00782 -0.00790 1.05866 A54 1.81118 -0.00015 0.00000 -0.00277 -0.00276 1.80841 A55 1.81092 -0.00015 0.00000 -0.00273 -0.00272 1.80820 D1 -1.14830 0.00143 0.00000 0.00809 0.00821 -1.14010 D2 -2.96541 -0.00042 0.00000 -0.02231 -0.02202 -2.98743 D3 0.60642 0.00163 0.00000 -0.00745 -0.00733 0.59909 D4 1.78825 0.00025 0.00000 -0.02895 -0.02893 1.75932 D5 -0.02886 -0.00160 0.00000 -0.05934 -0.05916 -0.08802 D6 -2.74022 0.00045 0.00000 -0.04449 -0.04447 -2.78469 D7 0.00020 0.00000 0.00000 -0.00014 -0.00014 0.00006 D8 2.93794 -0.00119 0.00000 -0.03724 -0.03740 2.90055 D9 -2.93773 0.00118 0.00000 0.03703 0.03719 -2.90054 D10 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D11 -1.29060 0.00100 0.00000 0.02570 0.02575 -1.26485 D12 0.99967 -0.00105 0.00000 -0.01179 -0.01165 0.98802 D13 3.01392 -0.00119 0.00000 -0.00076 -0.00084 3.01308 D14 0.83636 0.00107 0.00000 0.02329 0.02353 0.85989 D15 3.12662 -0.00098 0.00000 -0.01420 -0.01387 3.11276 D16 -1.14231 -0.00111 0.00000 -0.00317 -0.00306 -1.14537 D17 2.87231 0.00103 0.00000 0.02579 0.02594 2.89825 D18 -1.12061 -0.00101 0.00000 -0.01170 -0.01146 -1.13207 D19 0.89364 -0.00115 0.00000 -0.00066 -0.00065 0.89299 D20 -0.57528 -0.00147 0.00000 0.00818 0.00806 -0.56722 D21 -2.74913 -0.00157 0.00000 0.00047 0.00048 -2.74865 D22 1.53188 -0.00147 0.00000 0.00495 0.00490 1.53678 D23 1.20030 0.00110 0.00000 0.01968 0.01947 1.21976 D24 -0.97355 0.00100 0.00000 0.01197 0.01189 -0.96166 D25 -2.97573 0.00111 0.00000 0.01645 0.01631 -2.95942 D26 2.97780 0.00069 0.00000 0.02624 0.02623 3.00403 D27 0.80395 0.00059 0.00000 0.01853 0.01866 0.82260 D28 -1.19823 0.00070 0.00000 0.02301 0.02307 -1.17516 D29 1.14874 -0.00144 0.00000 -0.00826 -0.00837 1.14037 D30 -1.78763 -0.00026 0.00000 0.02872 0.02871 -1.75892 D31 2.96585 0.00041 0.00000 0.02197 0.02169 2.98754 D32 0.02948 0.00160 0.00000 0.05895 0.05877 0.08825 D33 -0.60696 -0.00163 0.00000 0.00773 0.00761 -0.59935 D34 2.73985 -0.00045 0.00000 0.04471 0.04469 2.78454 D35 -0.99980 0.00104 0.00000 0.01174 0.01160 -0.98819 D36 1.29036 -0.00100 0.00000 -0.02564 -0.02569 1.26467 D37 -3.01408 0.00118 0.00000 0.00075 0.00083 -3.01325 D38 -3.12676 0.00097 0.00000 0.01416 0.01383 -3.11292 D39 -0.83660 -0.00107 0.00000 -0.02323 -0.02346 -0.86006 D40 1.14214 0.00111 0.00000 0.00317 0.00306 1.14520 D41 1.12048 0.00101 0.00000 0.01165 0.01142 1.13190 D42 -2.87255 -0.00103 0.00000 -0.02574 -0.02588 -2.89842 D43 -0.89381 0.00115 0.00000 0.00066 0.00064 -0.89317 D44 2.75008 0.00157 0.00000 -0.00080 -0.00081 2.74927 D45 -1.53091 0.00147 0.00000 -0.00528 -0.00523 -1.53614 D46 0.57621 0.00147 0.00000 -0.00851 -0.00839 0.56782 D47 0.97357 -0.00100 0.00000 -0.01184 -0.01176 0.96182 D48 2.97577 -0.00110 0.00000 -0.01632 -0.01618 2.95959 D49 -1.20030 -0.00110 0.00000 -0.01955 -0.01933 -1.21963 D50 -0.80393 -0.00059 0.00000 -0.01828 -0.01840 -0.82234 D51 1.19826 -0.00070 0.00000 -0.02276 -0.02282 1.17544 D52 -2.97781 -0.00069 0.00000 -0.02599 -0.02598 -3.00379 D53 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 D54 -1.78537 -0.00053 0.00000 0.01290 0.01286 -1.77250 D55 1.95141 0.00209 0.00000 0.03276 0.03258 1.98400 D56 1.78452 0.00053 0.00000 -0.01231 -0.01228 1.77224 D57 -0.00088 0.00000 0.00000 0.00056 0.00056 -0.00032 D58 -2.54729 0.00262 0.00000 0.02042 0.02028 -2.52701 D59 -1.95109 -0.00209 0.00000 -0.03294 -0.03276 -1.98385 D60 2.54669 -0.00262 0.00000 -0.02006 -0.01992 2.52677 D61 0.00029 0.00000 0.00000 -0.00020 -0.00020 0.00008 D62 -1.94290 0.00021 0.00000 0.01931 0.01923 -1.92366 D63 2.70274 -0.00289 0.00000 -0.01015 -0.01068 2.69206 D64 0.04844 0.00057 0.00000 0.02703 0.02704 0.07548 D65 1.94268 -0.00020 0.00000 -0.01913 -0.01906 1.92362 D66 -0.04889 -0.00057 0.00000 -0.02671 -0.02672 -0.07561 D67 -2.70214 0.00289 0.00000 0.00980 0.01031 -2.69183 D68 -1.74673 -0.00017 0.00000 -0.02749 -0.02753 -1.77426 D69 2.51250 -0.00020 0.00000 -0.02326 -0.02337 2.48913 D70 0.44453 -0.00046 0.00000 -0.02564 -0.02587 0.41866 D71 -0.00053 0.00000 0.00000 0.00018 0.00018 -0.00035 D72 2.16492 -0.00007 0.00000 -0.00181 -0.00172 2.16320 D73 -2.09010 0.00004 0.00000 0.00228 0.00233 -2.08777 D74 -2.16606 0.00007 0.00000 0.00215 0.00206 -2.16399 D75 -0.00061 0.00000 0.00000 0.00017 0.00017 -0.00044 D76 2.02756 0.00011 0.00000 0.00426 0.00422 2.03178 D77 2.08894 -0.00004 0.00000 -0.00192 -0.00197 2.08697 D78 -2.02879 -0.00011 0.00000 -0.00391 -0.00387 -2.03266 D79 -0.00063 0.00000 0.00000 0.00018 0.00018 -0.00044 D80 -0.48467 0.00060 0.00000 0.03155 0.03153 -0.45314 D81 1.23104 0.00047 0.00000 0.02853 0.02853 1.25957 D82 1.74774 0.00017 0.00000 0.02714 0.02718 1.77492 D83 -0.44347 0.00046 0.00000 0.02530 0.02553 -0.41794 D84 -2.51144 0.00020 0.00000 0.02291 0.02302 -2.48842 D85 0.48419 -0.00060 0.00000 -0.03139 -0.03138 0.45281 D86 -1.23195 -0.00048 0.00000 -0.02831 -0.02831 -1.26026 D87 0.07770 0.00102 0.00000 0.04303 0.04320 0.12091 D88 2.14127 0.00278 0.00000 0.06249 0.06256 2.20383 D89 -1.98516 0.00028 0.00000 0.02236 0.02238 -1.96277 D90 -0.07753 -0.00102 0.00000 -0.04315 -0.04332 -0.12086 D91 -2.14112 -0.00278 0.00000 -0.06261 -0.06267 -2.20379 D92 1.98534 -0.00028 0.00000 -0.02250 -0.02252 1.96282 D93 0.47040 0.00105 0.00000 0.01255 0.01259 0.48300 D94 1.57206 0.00081 0.00000 0.00358 0.00355 1.57562 D95 -1.57175 -0.00082 0.00000 -0.00375 -0.00372 -1.57548 D96 -0.47009 -0.00106 0.00000 -0.01272 -0.01276 -0.48285 D97 2.59094 0.00012 0.00000 0.00438 0.00442 2.59536 D98 -2.59058 -0.00012 0.00000 -0.00459 -0.00462 -2.59520 Item Value Threshold Converged? Maximum Force 0.005757 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117986 0.001800 NO RMS Displacement 0.027490 0.001200 NO Predicted change in Energy=-1.626353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.957275 -0.187218 0.044023 2 6 0 -1.016029 -0.848804 0.817005 3 6 0 -1.014729 1.879200 0.819300 4 6 0 -1.956648 1.219836 0.045222 5 1 0 -2.523062 -0.727059 -0.712789 6 1 0 -2.521910 1.761474 -0.710696 7 6 0 0.885866 -0.178113 -0.300369 8 1 0 0.609248 -0.834789 -1.107902 9 6 0 0.886199 1.209631 -0.299088 10 1 0 0.610130 1.867835 -1.105571 11 1 0 -0.905787 2.958255 0.720655 12 1 0 -0.908017 -1.927773 0.716415 13 6 0 -0.566288 1.292977 2.141936 14 1 0 0.416904 1.695275 2.410095 15 1 0 -1.255890 1.655112 2.917038 16 6 0 -0.566764 -0.265276 2.140536 17 1 0 0.416286 -0.668691 2.407536 18 1 0 -1.256245 -0.628384 2.915292 19 8 0 1.952744 1.663289 0.472592 20 8 0 1.952097 -0.633746 0.470537 21 6 0 2.569902 0.514097 1.045095 22 1 0 3.643545 0.513995 0.812442 23 1 0 2.418018 0.513174 2.132318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386053 0.000000 3 C 2.399902 2.728005 0.000000 4 C 1.407055 2.399934 1.386062 0.000000 5 H 1.088259 2.150870 3.378602 2.164673 0.000000 6 H 2.164674 3.378624 2.150893 1.088258 2.488535 7 C 2.863938 2.305549 3.016365 3.186469 3.477388 8 H 2.886749 2.519323 3.703666 3.483533 3.158969 9 C 3.186574 3.016834 2.304917 2.863640 3.942712 10 H 3.483730 3.704162 2.519012 2.886620 4.087132 11 H 3.384887 3.809873 1.089018 2.140705 4.272222 12 H 2.140698 1.089018 3.809858 3.384903 2.468341 13 C 2.920113 2.558306 1.514636 2.516874 4.007364 14 H 3.844321 3.326194 2.148029 3.384141 4.925800 15 H 3.484299 3.276777 2.123412 2.987951 4.522844 16 C 2.516939 1.514621 2.558341 2.920218 3.490245 17 H 3.384051 2.147965 3.325965 3.844200 4.287144 18 H 2.988354 2.123463 3.277116 3.484794 3.844156 19 O 4.346987 3.904208 2.995449 3.957605 5.210732 20 O 3.957839 2.996007 3.903663 4.346831 4.629904 21 C 4.689278 3.842971 3.842404 4.689080 5.528916 22 H 5.696609 4.854777 4.854209 5.696402 6.472526 23 H 4.898441 3.921442 3.920943 4.898269 5.834988 6 7 8 9 10 6 H 0.000000 7 C 3.942500 0.000000 8 H 4.086870 1.076963 0.000000 9 C 3.476947 1.387745 2.215972 0.000000 10 H 3.158626 2.215916 2.702625 1.076968 0.000000 11 H 2.468381 3.753574 4.475056 2.703474 2.611919 12 H 4.272218 2.704289 2.612439 3.754166 4.475605 13 C 3.490194 3.199642 4.058413 2.841701 3.501531 14 H 4.287231 3.328081 4.337571 2.792089 3.525198 15 H 3.843771 4.277797 5.087090 3.889790 4.439444 16 C 4.007472 2.841786 3.501385 3.199721 4.058626 17 H 4.925654 2.791759 3.524645 3.327871 4.337448 18 H 4.523397 3.889969 4.439455 4.277921 5.087416 19 O 4.629507 2.264168 3.247050 1.392413 2.082077 20 O 5.210482 1.392388 2.082097 2.264177 3.246982 21 C 5.528590 2.263936 3.209214 2.263946 3.209155 22 H 6.472170 3.053220 3.835870 3.053255 3.835787 23 H 5.834713 2.956913 3.948123 2.956900 3.948099 11 12 13 14 15 11 H 0.000000 12 H 4.886030 0.000000 13 C 2.215502 3.538661 0.000000 14 H 2.489746 4.213128 1.095637 0.000000 15 H 2.577761 4.219103 1.098852 1.748383 0.000000 16 C 3.538665 2.215507 1.558253 2.209983 2.183058 17 H 4.212859 2.489770 2.210008 2.363967 2.907890 18 H 4.219388 2.577739 2.183060 2.907584 2.283498 19 O 3.147962 4.597731 3.044563 2.472599 4.033697 20 O 4.597012 3.148843 3.584424 3.397505 4.638471 21 C 4.261406 4.262239 3.412537 2.809593 4.409396 22 H 5.165196 5.166059 4.482974 3.789344 5.453066 23 H 4.361065 4.361825 3.084521 2.340722 3.926501 16 17 18 19 20 16 C 0.000000 17 H 1.095637 0.000000 18 H 1.098854 1.748371 0.000000 19 O 3.584595 3.397476 4.638551 0.000000 20 O 3.044557 2.472226 4.033648 2.297036 0.000000 21 C 3.412637 2.809501 4.409343 1.424531 1.424550 22 H 4.483057 3.789230 5.452976 2.072483 2.072488 23 H 3.084636 2.340830 3.926374 2.072181 2.072203 21 22 23 21 C 0.000000 22 H 1.098560 0.000000 23 H 1.097781 1.801107 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 -2.103756 -0.703005 -0.716689 2 6 0 -1.183910 -1.364010 0.082121 3 6 0 -1.183170 1.363994 0.083040 4 6 0 -2.103418 0.704050 -0.716201 5 1 0 -2.648507 -1.243345 -1.488432 6 1 0 -2.647866 1.245190 -1.487595 7 6 0 0.747749 -0.693519 -0.983099 8 1 0 0.493467 -1.350662 -1.797564 9 6 0 0.747793 0.694225 -0.982527 10 1 0 0.493794 1.351962 -1.796607 11 1 0 -1.071763 2.443020 -0.013143 12 1 0 -1.072988 -2.443010 -0.014916 13 6 0 -0.771010 0.778536 1.417763 14 1 0 0.204397 1.181164 1.712537 15 1 0 -1.481644 1.140934 2.173502 16 6 0 -0.771164 -0.779717 1.417156 17 1 0 0.204279 -1.182803 1.711184 18 1 0 -1.481536 -1.142564 2.172929 19 8 0 1.792724 1.148488 -0.182165 20 8 0 1.792551 -1.148548 -0.183049 21 6 0 2.394183 -0.000291 0.407618 22 1 0 3.473793 -0.000301 0.204454 23 1 0 2.212583 -0.000686 1.490274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097621 1.0248038 0.9593877 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 652.1178772417 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: "H:\Transition structures\Exercise_2_exo_TS_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000180 0.005305 -0.000052 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) = -500.488546508 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 -0.001317637 0.000250244 0.000002743 2 6 0.000985872 -0.000053221 -0.000514829 3 6 0.000990166 0.000062848 -0.000510743 4 6 -0.001325280 -0.000251536 -0.000004208 5 1 -0.000001162 0.000008971 -0.000054074 6 1 -0.000001914 -0.000008933 -0.000053298 7 6 -0.000529979 -0.001384717 0.001106225 8 1 0.000291002 0.000357529 -0.000551022 9 6 -0.000534284 0.001375252 0.001110810 10 1 0.000289369 -0.000356052 -0.000553144 11 1 -0.000297526 0.000081948 0.000329276 12 1 -0.000293994 -0.000081470 0.000327084 13 6 -0.000469412 -0.000037168 0.000449493 14 1 -0.000233527 0.000225384 -0.000410704 15 1 0.000005657 -0.000013146 0.000042151 16 6 -0.000470354 0.000034635 0.000445496 17 1 -0.000232245 -0.000221848 -0.000407236 18 1 0.000003656 0.000012549 0.000041081 19 8 0.001352831 -0.000040670 -0.000357604 20 8 0.001352571 0.000042871 -0.000356131 21 6 0.000131819 -0.000000153 -0.000641787 22 1 0.000049564 -0.000000384 0.000215706 23 1 0.000254805 -0.000002931 0.000344714 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384717 RMS 0.000543070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015745 RMS 0.000249109 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 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03725 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08232 0.08348 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18888 0.23043 0.23905 0.25520 Eigenvalues --- 0.26043 0.27574 0.28250 0.29812 0.30386 Eigenvalues --- 0.30983 0.32069 0.33290 0.33977 0.35162 Eigenvalues --- 0.35184 0.36041 0.36144 0.38801 0.38923 Eigenvalues --- 0.40706 0.40977 0.43200 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.55819 0.55795 -0.18000 0.17998 -0.14544 D63 R13 D56 D54 D3 1 0.14543 -0.13257 -0.11203 0.11198 -0.10537 RFO step: Lambda0=3.095580125D-06 Lambda=-2.24169488D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857705 RMS(Int)= 0.00007681 Iteration 2 RMS(Cart)= 0.00006875 RMS(Int)= 0.00004363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61926 0.00101 0.00000 0.00049 0.00049 2.61975 R2 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66083 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 4.35686 0.00064 0.00000 0.02261 0.02263 4.37949 R5 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R6 2.86222 0.00009 0.00000 0.00077 0.00074 2.86295 R7 2.61928 0.00102 0.00000 0.00043 0.00043 2.61971 R8 4.35566 0.00064 0.00000 0.02423 0.02426 4.37992 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05804 R10 2.86225 0.00009 0.00000 0.00071 0.00068 2.86292 R11 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R12 2.03517 0.00012 0.00000 0.00059 0.00059 2.03576 R13 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R14 2.63123 0.00053 0.00000 0.00109 0.00116 2.63239 R15 2.03517 0.00012 0.00000 0.00056 0.00056 2.03574 R16 2.63128 0.00053 0.00000 0.00097 0.00103 2.63231 R17 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07022 R18 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R19 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R20 4.42332 0.00052 0.00000 -0.00004 -0.00006 4.42327 R21 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R22 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R23 4.42353 0.00052 0.00000 -0.00019 -0.00021 4.42332 R24 2.69197 -0.00013 0.00000 0.00082 0.00079 2.69276 R25 2.69201 -0.00013 0.00000 0.00077 0.00073 2.69274 R26 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R27 2.07451 0.00027 0.00000 0.00176 0.00178 2.07629 A1 2.06751 -0.00010 0.00000 0.00021 0.00021 2.06772 A2 2.09915 0.00007 0.00000 0.00012 0.00012 2.09927 A3 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A4 1.72243 0.00058 0.00000 0.00457 0.00458 1.72702 A5 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08075 A6 2.10002 -0.00011 0.00000 -0.00070 -0.00071 2.09931 A7 1.73314 0.00001 0.00000 0.00621 0.00621 1.73935 A8 1.63759 -0.00025 0.00000 -0.00340 -0.00342 1.63417 A9 2.01862 0.00000 0.00000 -0.00186 -0.00185 2.01677 A10 1.72266 0.00058 0.00000 0.00423 0.00425 1.72691 A11 2.08146 -0.00005 0.00000 -0.00065 -0.00068 2.08078 A12 2.09990 -0.00011 0.00000 -0.00053 -0.00053 2.09937 A13 1.73289 0.00002 0.00000 0.00634 0.00634 1.73922 A14 1.63795 -0.00025 0.00000 -0.00382 -0.00383 1.63411 A15 2.01859 0.00000 0.00000 -0.00179 -0.00178 2.01681 A16 2.06745 -0.00011 0.00000 0.00031 0.00031 2.06776 A17 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09016 A18 2.09918 0.00008 0.00000 0.00007 0.00007 2.09925 A19 1.54493 0.00016 0.00000 0.00022 0.00018 1.54511 A20 1.86571 -0.00011 0.00000 -0.00133 -0.00133 1.86437 A21 1.84229 0.00054 0.00000 0.01954 0.01957 1.86186 A22 2.22749 -0.00024 0.00000 -0.00806 -0.00806 2.21943 A23 1.99578 0.00010 0.00000 -0.00086 -0.00093 1.99485 A24 1.90343 -0.00017 0.00000 -0.00086 -0.00097 1.90246 A25 1.86580 -0.00010 0.00000 -0.00156 -0.00157 1.86423 A26 1.54520 0.00015 0.00000 -0.00027 -0.00031 1.54489 A27 1.84228 0.00054 0.00000 0.01947 0.01951 1.86179 A28 2.22738 -0.00024 0.00000 -0.00783 -0.00783 2.21954 A29 1.90340 -0.00017 0.00000 -0.00075 -0.00086 1.90254 A30 1.99571 0.00010 0.00000 -0.00073 -0.00078 1.99492 A31 1.91484 0.00000 0.00000 -0.00495 -0.00497 1.90987 A32 1.87822 -0.00003 0.00000 0.00164 0.00165 1.87987 A33 1.96727 0.00007 0.00000 0.00048 0.00049 1.96775 A34 1.84368 0.00003 0.00000 0.00025 0.00027 1.84395 A35 1.94730 -0.00006 0.00000 0.00255 0.00256 1.94986 A36 1.90710 0.00000 0.00000 0.00003 0.00002 1.90712 A37 2.15639 0.00021 0.00000 -0.00158 -0.00161 2.15478 A38 1.96724 0.00007 0.00000 0.00051 0.00052 1.96776 A39 1.91477 0.00000 0.00000 -0.00488 -0.00491 1.90986 A40 1.87830 -0.00003 0.00000 0.00153 0.00155 1.87985 A41 1.94734 -0.00006 0.00000 0.00251 0.00252 1.94986 A42 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A43 1.84366 0.00003 0.00000 0.00029 0.00030 1.84396 A44 2.15641 0.00021 0.00000 -0.00163 -0.00165 2.15476 A45 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A46 1.86683 -0.00004 0.00000 -0.00114 -0.00136 1.86547 A47 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A48 1.91598 -0.00005 0.00000 -0.00023 -0.00020 1.91578 A49 1.91640 -0.00023 0.00000 0.00258 0.00270 1.91909 A50 1.91597 -0.00005 0.00000 -0.00020 -0.00016 1.91580 A51 1.91640 -0.00023 0.00000 0.00260 0.00272 1.91912 A52 1.92299 0.00018 0.00000 -0.00303 -0.00310 1.91990 A53 1.05866 -0.00018 0.00000 0.00264 0.00263 1.06129 A54 1.80841 0.00013 0.00000 0.01424 0.01420 1.82261 A55 1.80820 0.00013 0.00000 0.01444 0.01440 1.82260 D1 -1.14010 0.00022 0.00000 0.00120 0.00121 -1.13889 D2 -2.98743 -0.00015 0.00000 -0.00884 -0.00883 -2.99627 D3 0.59909 0.00025 0.00000 -0.00019 -0.00019 0.59889 D4 1.75932 0.00012 0.00000 -0.00034 -0.00033 1.75899 D5 -0.08802 -0.00025 0.00000 -0.01037 -0.01037 -0.09839 D6 -2.78469 0.00015 0.00000 -0.00172 -0.00173 -2.78642 D7 0.00006 0.00000 0.00000 -0.00018 -0.00018 -0.00012 D8 2.90055 -0.00009 0.00000 -0.00139 -0.00139 2.89916 D9 -2.90054 0.00009 0.00000 0.00124 0.00124 -2.89930 D10 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D11 -1.26485 0.00010 0.00000 0.00709 0.00710 -1.25775 D12 0.98802 -0.00011 0.00000 -0.00171 -0.00171 0.98630 D13 3.01308 -0.00010 0.00000 0.00596 0.00594 3.01902 D14 0.85989 0.00022 0.00000 0.00944 0.00947 0.86936 D15 3.11276 0.00001 0.00000 0.00064 0.00066 3.11341 D16 -1.14537 0.00002 0.00000 0.00831 0.00831 -1.13705 D17 2.89825 0.00017 0.00000 0.00778 0.00779 2.90604 D18 -1.13207 -0.00004 0.00000 -0.00103 -0.00102 -1.13309 D19 0.89299 -0.00003 0.00000 0.00665 0.00664 0.89963 D20 -0.56722 -0.00029 0.00000 -0.00002 -0.00002 -0.56724 D21 -2.74865 -0.00026 0.00000 0.00004 0.00005 -2.74860 D22 1.53678 -0.00027 0.00000 0.00137 0.00137 1.53815 D23 1.21976 0.00022 0.00000 0.00312 0.00313 1.22289 D24 -0.96166 0.00025 0.00000 0.00318 0.00320 -0.95846 D25 -2.95942 0.00023 0.00000 0.00451 0.00452 -2.95490 D26 3.00403 0.00011 0.00000 0.00805 0.00805 3.01208 D27 0.82260 0.00014 0.00000 0.00811 0.00812 0.83072 D28 -1.17516 0.00012 0.00000 0.00944 0.00944 -1.16571 D29 1.14037 -0.00022 0.00000 -0.00139 -0.00139 1.13897 D30 -1.75892 -0.00012 0.00000 -0.00007 -0.00008 -1.75900 D31 2.98754 0.00015 0.00000 0.00860 0.00860 2.99614 D32 0.08825 0.00025 0.00000 0.00992 0.00991 0.09817 D33 -0.59935 -0.00025 0.00000 0.00066 0.00066 -0.59869 D34 2.78454 -0.00015 0.00000 0.00197 0.00198 2.78652 D35 -0.98819 0.00011 0.00000 0.00185 0.00185 -0.98634 D36 1.26467 -0.00010 0.00000 -0.00694 -0.00694 1.25773 D37 -3.01325 0.00010 0.00000 -0.00581 -0.00579 -3.01904 D38 -3.11292 -0.00001 0.00000 -0.00047 -0.00049 -3.11341 D39 -0.86006 -0.00022 0.00000 -0.00926 -0.00928 -0.86934 D40 1.14520 -0.00002 0.00000 -0.00813 -0.00813 1.13707 D41 1.13190 0.00004 0.00000 0.00119 0.00118 1.13308 D42 -2.89842 -0.00017 0.00000 -0.00759 -0.00761 -2.90603 D43 -0.89317 0.00003 0.00000 -0.00646 -0.00646 -0.89963 D44 2.74927 0.00025 0.00000 -0.00081 -0.00082 2.74845 D45 -1.53614 0.00027 0.00000 -0.00216 -0.00216 -1.53831 D46 0.56782 0.00029 0.00000 -0.00073 -0.00073 0.56709 D47 0.96182 -0.00025 0.00000 -0.00334 -0.00336 0.95846 D48 2.95959 -0.00023 0.00000 -0.00469 -0.00470 2.95489 D49 -1.21963 -0.00022 0.00000 -0.00325 -0.00326 -1.22290 D50 -0.82234 -0.00014 0.00000 -0.00822 -0.00822 -0.83056 D51 1.17544 -0.00012 0.00000 -0.00957 -0.00957 1.16587 D52 -3.00379 -0.00011 0.00000 -0.00813 -0.00813 -3.01192 D53 0.00006 0.00000 0.00000 -0.00005 -0.00004 0.00002 D54 -1.77250 -0.00001 0.00000 0.00531 0.00532 -1.76718 D55 1.98400 0.00049 0.00000 0.02144 0.02145 2.00545 D56 1.77224 0.00001 0.00000 -0.00465 -0.00466 1.76758 D57 -0.00032 0.00000 0.00000 0.00070 0.00070 0.00038 D58 -2.52701 0.00050 0.00000 0.01684 0.01683 -2.51017 D59 -1.98385 -0.00049 0.00000 -0.02168 -0.02169 -2.00554 D60 2.52677 -0.00050 0.00000 -0.01632 -0.01632 2.51045 D61 0.00008 0.00000 0.00000 -0.00019 -0.00019 -0.00011 D62 -1.92366 0.00006 0.00000 0.01623 0.01617 -1.90749 D63 2.69206 -0.00041 0.00000 0.00685 0.00681 2.69887 D64 0.07548 0.00013 0.00000 0.02420 0.02421 0.09969 D65 1.92362 -0.00006 0.00000 -0.01618 -0.01613 1.90750 D66 -0.07561 -0.00013 0.00000 -0.02390 -0.02391 -0.09952 D67 -2.69183 0.00041 0.00000 -0.00735 -0.00731 -2.69914 D68 -1.77426 -0.00016 0.00000 -0.00525 -0.00521 -1.77946 D69 2.48913 -0.00013 0.00000 -0.00490 -0.00488 2.48425 D70 0.41866 -0.00011 0.00000 -0.00645 -0.00643 0.41223 D71 -0.00035 0.00000 0.00000 0.00042 0.00042 0.00007 D72 2.16320 0.00000 0.00000 -0.00372 -0.00375 2.15945 D73 -2.08777 0.00000 0.00000 -0.00187 -0.00188 -2.08965 D74 -2.16399 0.00000 0.00000 0.00463 0.00466 -2.15933 D75 -0.00044 0.00000 0.00000 0.00050 0.00050 0.00006 D76 2.03178 0.00000 0.00000 0.00235 0.00236 2.03414 D77 2.08697 0.00000 0.00000 0.00280 0.00282 2.08979 D78 -2.03266 0.00000 0.00000 -0.00133 -0.00134 -2.03400 D79 -0.00044 0.00000 0.00000 0.00052 0.00052 0.00008 D80 -0.45314 0.00014 0.00000 0.00692 0.00689 -0.44625 D81 1.25957 0.00019 0.00000 0.01649 0.01651 1.27608 D82 1.77492 0.00015 0.00000 0.00450 0.00447 1.77938 D83 -0.41794 0.00011 0.00000 0.00565 0.00563 -0.41231 D84 -2.48842 0.00013 0.00000 0.00409 0.00407 -2.48435 D85 0.45281 -0.00014 0.00000 -0.00655 -0.00653 0.44628 D86 -1.26026 -0.00019 0.00000 -0.01579 -0.01580 -1.27607 D87 0.12091 0.00025 0.00000 0.03843 0.03846 0.15936 D88 2.20383 0.00038 0.00000 0.03709 0.03703 2.24086 D89 -1.96277 0.00043 0.00000 0.03483 0.03478 -1.92799 D90 -0.12086 -0.00025 0.00000 -0.03855 -0.03857 -0.15943 D91 -2.20379 -0.00038 0.00000 -0.03718 -0.03712 -2.24091 D92 1.96282 -0.00043 0.00000 -0.03495 -0.03491 1.92791 D93 0.48300 0.00017 0.00000 -0.00301 -0.00314 0.47985 D94 1.57562 0.00002 0.00000 0.00396 0.00396 1.57958 D95 -1.57548 -0.00002 0.00000 -0.00409 -0.00408 -1.57956 D96 -0.48285 -0.00017 0.00000 0.00288 0.00302 -0.47984 D97 2.59536 0.00007 0.00000 -0.00358 -0.00364 2.59172 D98 -2.59520 -0.00007 0.00000 0.00339 0.00346 -2.59174 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043452 0.001800 NO RMS Displacement 0.008563 0.001200 NO Predicted change in Energy=-1.124077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.964667 -0.187739 0.046405 2 6 0 -1.022401 -0.849633 0.818348 3 6 0 -1.021633 1.880232 0.820897 4 6 0 -1.964203 1.220313 0.047678 5 1 0 -2.530404 -0.727030 -0.710912 6 1 0 -2.529570 1.761342 -0.708679 7 6 0 0.894274 -0.178742 -0.298429 8 1 0 0.614955 -0.828712 -1.110860 9 6 0 0.894792 1.210088 -0.297228 10 1 0 0.615681 1.861767 -1.108347 11 1 0 -0.919271 2.960439 0.727359 12 1 0 -0.920828 -1.929752 0.722940 13 6 0 -0.571488 1.293163 2.142988 14 1 0 0.412062 1.698012 2.405429 15 1 0 -1.258268 1.655323 2.920676 16 6 0 -0.571973 -0.265261 2.141556 17 1 0 0.411304 -0.671200 2.403307 18 1 0 -1.259038 -0.628427 2.918519 19 8 0 1.975737 1.662707 0.455786 20 8 0 1.975021 -0.633380 0.453729 21 6 0 2.581601 0.513942 1.042083 22 1 0 3.659183 0.513806 0.830827 23 1 0 2.411428 0.513038 2.127550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386314 0.000000 3 C 2.401178 2.729866 0.000000 4 C 1.408053 2.401167 1.386290 0.000000 5 H 1.088312 2.151219 3.379444 2.165222 0.000000 6 H 2.165221 3.379432 2.151189 1.088314 2.488372 7 C 2.879676 2.317526 3.027039 3.201256 3.492732 8 H 2.899062 2.530458 3.707895 3.491816 3.172315 9 C 3.201330 3.026977 2.317753 2.879743 3.956707 10 H 3.491722 3.707715 2.530438 2.898906 4.093614 11 H 3.386381 3.812553 1.089070 2.140535 4.273383 12 H 2.140540 1.089072 3.812576 3.386373 2.468443 13 C 2.920562 2.559213 1.514994 2.517000 4.007903 14 H 3.843161 3.326710 2.144627 3.381393 4.924481 15 H 3.486734 3.278753 2.125006 2.990267 4.525745 16 C 2.516995 1.515010 2.559194 2.920541 3.490739 17 H 3.381414 2.144631 3.326730 3.843155 4.284288 18 H 2.990177 2.125006 3.278681 3.486664 3.846930 19 O 4.372474 3.928375 3.027350 3.985649 5.232336 20 O 3.985681 3.027251 3.928485 4.372476 4.654462 21 C 4.706622 3.859822 3.859918 4.706606 5.544872 22 H 5.721466 4.876100 4.876193 5.721446 6.498279 23 H 4.896168 3.919447 3.919498 4.896147 5.832353 6 7 8 9 10 6 H 0.000000 7 C 3.956632 0.000000 8 H 4.093674 1.077277 0.000000 9 C 3.492768 1.388831 2.212920 0.000000 10 H 3.172132 2.212976 2.690481 1.077267 0.000000 11 H 2.468421 3.767711 4.482251 2.721090 2.633054 12 H 4.273378 2.720997 2.633200 3.767734 4.482197 13 C 3.490743 3.205539 4.061716 2.848075 3.507686 14 H 4.284259 3.326497 4.334719 2.788449 3.523478 15 H 3.847033 4.284842 5.092415 3.897282 4.448295 16 C 4.007885 2.847963 3.507776 3.205577 4.061606 17 H 4.924475 2.788395 3.523585 3.326544 4.334675 18 H 4.525684 3.897143 4.448355 4.284875 5.092277 19 O 4.654407 2.264804 3.242419 1.392959 2.082280 20 O 5.232325 1.393001 2.082276 2.264775 3.242476 21 C 5.544840 2.263594 3.210231 2.263559 3.210269 22 H 6.498238 3.065871 3.852250 3.065807 3.852312 23 H 5.832317 2.943754 3.938897 2.943741 3.938884 11 12 13 14 15 11 H 0.000000 12 H 4.890193 0.000000 13 C 2.214671 3.539175 0.000000 14 H 2.486380 4.215215 1.095512 0.000000 15 H 2.574662 4.218611 1.098920 1.748515 0.000000 16 C 3.539168 2.214657 1.558425 2.211875 2.183271 17 H 4.215214 2.486395 2.211870 2.369213 2.909958 18 H 4.218599 2.574568 2.183273 2.910009 2.283752 19 O 3.184169 4.622469 3.077592 2.499487 4.066267 20 O 4.622481 3.184179 3.612461 3.418678 4.666706 21 C 4.282581 4.282581 3.429453 2.822700 4.424529 22 H 5.192202 5.192217 4.497526 3.798093 5.463685 23 H 4.363927 4.363953 3.083280 2.340693 3.924351 16 17 18 19 20 16 C 0.000000 17 H 1.095506 0.000000 18 H 1.098917 1.748518 0.000000 19 O 3.612438 3.418686 4.666703 0.000000 20 O 3.077572 2.499499 4.066245 2.296087 0.000000 21 C 3.429436 2.822709 4.424537 1.424948 1.424938 22 H 4.497515 3.798112 5.463703 2.072346 2.072351 23 H 3.083282 2.340718 3.924397 2.075177 2.075187 21 22 23 21 C 0.000000 22 H 1.098095 0.000000 23 H 1.098726 1.799551 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 -2.110583 -0.704075 -0.723599 2 6 0 -1.193979 -1.364927 0.079505 3 6 0 -1.194102 1.364939 0.079458 4 6 0 -2.110577 0.703978 -0.723663 5 1 0 -2.650986 -1.244269 -1.498568 6 1 0 -2.650961 1.244104 -1.498697 7 6 0 0.758137 -0.694471 -0.974371 8 1 0 0.505841 -1.345303 -1.794913 9 6 0 0.758206 0.694360 -0.974486 10 1 0 0.505688 1.345178 -1.794959 11 1 0 -1.089043 2.445090 -0.011704 12 1 0 -1.089009 -2.445104 -0.011479 13 6 0 -0.787443 0.779273 1.416182 14 1 0 0.186838 1.184692 1.710391 15 1 0 -1.499499 1.141947 2.170549 16 6 0 -0.787420 -0.779152 1.416230 17 1 0 0.186850 -1.184521 1.710518 18 1 0 -1.499522 -1.141805 2.170560 19 8 0 1.813705 1.148047 -0.186816 20 8 0 1.813736 -1.148041 -0.186692 21 6 0 2.400329 0.000038 0.420163 22 1 0 3.484267 0.000053 0.244408 23 1 0 2.194601 0.000109 1.499456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093580 1.0139465 0.9497355 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 650.6374407145 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: "H:\Transition structures\Exercise_2_exo_TS_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000223 0.002113 -0.000052 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) = -500.488665584 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 0.000047671 -0.000065458 0.000007517 2 6 -0.000360398 0.000049337 -0.000023159 3 6 -0.000345928 -0.000042800 -0.000029073 4 6 0.000033237 0.000063270 0.000006520 5 1 -0.000015423 -0.000007580 0.000024208 6 1 -0.000016157 0.000006958 0.000024983 7 6 0.000294212 0.000243907 0.000047774 8 1 -0.000054470 -0.000006813 0.000048889 9 6 0.000271566 -0.000244973 0.000057541 10 1 -0.000048525 0.000006246 0.000043469 11 1 0.000031729 -0.000005629 0.000013538 12 1 0.000037489 0.000006523 0.000009067 13 6 0.000000800 -0.000014738 0.000018049 14 1 0.000008487 -0.000089774 0.000075779 15 1 -0.000023471 -0.000003021 -0.000048658 16 6 -0.000000144 0.000013712 0.000013113 17 1 0.000011229 0.000088885 0.000077932 18 1 -0.000023878 0.000003263 -0.000048047 19 8 0.000166415 -0.000156795 0.000208850 20 8 0.000160517 0.000157174 0.000211402 21 6 0.000090525 -0.000000550 -0.000599414 22 1 -0.000070353 -0.000000955 -0.000028842 23 1 -0.000195131 -0.000000187 -0.000111438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599414 RMS 0.000132760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322716 RMS 0.000061857 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 --- -0.04202 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01976 0.02290 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22982 0.23902 0.25513 Eigenvalues --- 0.26024 0.27569 0.28223 0.29809 0.30385 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35162 Eigenvalues --- 0.35183 0.36041 0.36144 0.38801 0.38923 Eigenvalues --- 0.40703 0.40970 0.43200 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56373 0.56296 0.17306 -0.17295 -0.14707 D63 R13 D54 D56 D33 1 0.14695 -0.13294 0.11394 -0.11382 0.10524 RFO step: Lambda0=2.384716692D-06 Lambda=-7.96653747D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186448 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61975 -0.00007 0.00000 0.00036 0.00036 2.62011 R2 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R3 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R4 4.37949 0.00024 0.00000 -0.00138 -0.00138 4.37811 R5 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R6 2.86295 -0.00004 0.00000 0.00022 0.00022 2.86318 R7 2.61971 -0.00006 0.00000 0.00049 0.00049 2.62020 R8 4.37992 0.00024 0.00000 -0.00339 -0.00339 4.37653 R9 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R10 2.86292 -0.00003 0.00000 0.00032 0.00032 2.86324 R11 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R12 2.03576 -0.00002 0.00000 0.00000 0.00000 2.03575 R13 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R14 2.63239 -0.00001 0.00000 -0.00029 -0.00029 2.63210 R15 2.03574 -0.00002 0.00000 0.00005 0.00005 2.03579 R16 2.63231 -0.00001 0.00000 -0.00005 -0.00005 2.63226 R17 2.07022 0.00002 0.00000 0.00002 0.00001 2.07023 R18 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07657 R19 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R20 4.42327 0.00003 0.00000 0.01169 0.01170 4.43496 R21 2.07021 0.00002 0.00000 0.00005 0.00004 2.07025 R22 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07659 R23 4.42332 0.00003 0.00000 0.01166 0.01166 4.43498 R24 2.69276 -0.00032 0.00000 -0.00115 -0.00115 2.69161 R25 2.69274 -0.00032 0.00000 -0.00109 -0.00109 2.69165 R26 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R27 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 A1 2.06772 -0.00002 0.00000 -0.00014 -0.00014 2.06757 A2 2.09927 0.00000 0.00000 0.00005 0.00005 2.09932 A3 2.09016 0.00002 0.00000 0.00028 0.00028 2.09045 A4 1.72702 0.00007 0.00000 0.00025 0.00025 1.72726 A5 2.08075 -0.00001 0.00000 0.00000 0.00000 2.08074 A6 2.09931 0.00002 0.00000 -0.00022 -0.00022 2.09909 A7 1.73935 -0.00002 0.00000 0.00041 0.00041 1.73976 A8 1.63417 -0.00006 0.00000 0.00064 0.00064 1.63481 A9 2.01677 -0.00001 0.00000 -0.00035 -0.00035 2.01642 A10 1.72691 0.00007 0.00000 0.00066 0.00066 1.72757 A11 2.08078 -0.00001 0.00000 -0.00009 -0.00009 2.08069 A12 2.09937 0.00002 0.00000 -0.00043 -0.00043 2.09894 A13 1.73922 -0.00002 0.00000 0.00052 0.00052 1.73974 A14 1.63411 -0.00007 0.00000 0.00104 0.00104 1.63516 A15 2.01681 -0.00001 0.00000 -0.00046 -0.00046 2.01635 A16 2.06776 -0.00002 0.00000 -0.00030 -0.00030 2.06746 A17 2.09016 0.00002 0.00000 0.00031 0.00031 2.09046 A18 2.09925 0.00001 0.00000 0.00012 0.00012 2.09937 A19 1.54511 -0.00007 0.00000 -0.00068 -0.00068 1.54443 A20 1.86437 -0.00002 0.00000 -0.00029 -0.00029 1.86408 A21 1.86186 0.00011 0.00000 0.00293 0.00293 1.86479 A22 2.21943 0.00003 0.00000 -0.00083 -0.00083 2.21859 A23 1.99485 -0.00001 0.00000 -0.00004 -0.00004 1.99481 A24 1.90246 -0.00002 0.00000 -0.00014 -0.00014 1.90232 A25 1.86423 -0.00001 0.00000 0.00019 0.00019 1.86443 A26 1.54489 -0.00007 0.00000 0.00004 0.00004 1.54493 A27 1.86179 0.00011 0.00000 0.00307 0.00307 1.86486 A28 2.21954 0.00003 0.00000 -0.00120 -0.00120 2.21834 A29 1.90254 -0.00002 0.00000 -0.00038 -0.00038 1.90216 A30 1.99492 -0.00001 0.00000 -0.00027 -0.00027 1.99465 A31 1.90987 0.00000 0.00000 0.00060 0.00061 1.91048 A32 1.87987 -0.00001 0.00000 -0.00024 -0.00024 1.87963 A33 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A34 1.84395 0.00003 0.00000 0.00039 0.00039 1.84434 A35 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A36 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A37 2.15478 0.00002 0.00000 0.00101 0.00100 2.15578 A38 1.96776 0.00000 0.00000 -0.00018 -0.00018 1.96758 A39 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A40 1.87985 -0.00001 0.00000 -0.00017 -0.00017 1.87968 A41 1.94986 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A42 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A43 1.84396 0.00003 0.00000 0.00034 0.00034 1.84430 A44 2.15476 0.00002 0.00000 0.00110 0.00110 2.15585 A45 1.86546 -0.00006 0.00000 0.00001 0.00001 1.86547 A46 1.86547 -0.00006 0.00000 -0.00003 -0.00003 1.86544 A47 1.87364 0.00017 0.00000 0.00068 0.00068 1.87431 A48 1.91578 -0.00001 0.00000 0.00041 0.00041 1.91619 A49 1.91909 -0.00013 0.00000 -0.00107 -0.00107 1.91802 A50 1.91580 -0.00001 0.00000 0.00035 0.00035 1.91615 A51 1.91912 -0.00013 0.00000 -0.00115 -0.00115 1.91797 A52 1.91990 0.00011 0.00000 0.00079 0.00079 1.92068 A53 1.06129 -0.00005 0.00000 -0.00403 -0.00402 1.05727 A54 1.82261 0.00011 0.00000 0.00111 0.00111 1.82372 A55 1.82260 0.00011 0.00000 0.00106 0.00106 1.82366 D1 -1.13889 0.00002 0.00000 0.00016 0.00016 -1.13873 D2 -2.99627 0.00000 0.00000 -0.00048 -0.00048 -2.99675 D3 0.59889 -0.00001 0.00000 0.00102 0.00102 0.59991 D4 1.75899 0.00003 0.00000 0.00109 0.00109 1.76008 D5 -0.09839 0.00001 0.00000 0.00045 0.00045 -0.09794 D6 -2.78642 0.00000 0.00000 0.00195 0.00195 -2.78446 D7 -0.00012 0.00000 0.00000 0.00031 0.00032 0.00020 D8 2.89916 0.00001 0.00000 0.00091 0.00091 2.90007 D9 -2.89930 -0.00001 0.00000 -0.00058 -0.00058 -2.89988 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -1.25775 0.00000 0.00000 0.00123 0.00123 -1.25653 D12 0.98630 0.00000 0.00000 0.00003 0.00003 0.98634 D13 3.01902 0.00002 0.00000 0.00116 0.00116 3.02018 D14 0.86936 0.00001 0.00000 0.00142 0.00142 0.87077 D15 3.11341 0.00001 0.00000 0.00022 0.00022 3.11363 D16 -1.13705 0.00003 0.00000 0.00134 0.00135 -1.13571 D17 2.90604 -0.00002 0.00000 0.00127 0.00127 2.90731 D18 -1.13309 -0.00002 0.00000 0.00007 0.00007 -1.13302 D19 0.89963 0.00000 0.00000 0.00119 0.00120 0.90083 D20 -0.56724 0.00000 0.00000 -0.00089 -0.00089 -0.56814 D21 -2.74860 0.00001 0.00000 -0.00017 -0.00017 -2.74877 D22 1.53815 -0.00002 0.00000 -0.00080 -0.00080 1.53735 D23 1.22289 0.00005 0.00000 -0.00025 -0.00025 1.22264 D24 -0.95846 0.00006 0.00000 0.00047 0.00047 -0.95799 D25 -2.95490 0.00003 0.00000 -0.00016 -0.00016 -2.95506 D26 3.01208 -0.00001 0.00000 0.00047 0.00047 3.01255 D27 0.83072 0.00000 0.00000 0.00119 0.00120 0.83192 D28 -1.16571 -0.00003 0.00000 0.00057 0.00057 -1.16515 D29 1.13897 -0.00002 0.00000 -0.00014 -0.00014 1.13883 D30 -1.75900 -0.00003 0.00000 -0.00077 -0.00077 -1.75977 D31 2.99614 0.00000 0.00000 0.00086 0.00086 2.99700 D32 0.09817 -0.00001 0.00000 0.00024 0.00024 0.09840 D33 -0.59869 0.00001 0.00000 -0.00168 -0.00168 -0.60037 D34 2.78652 0.00000 0.00000 -0.00231 -0.00231 2.78421 D35 -0.98634 0.00000 0.00000 -0.00007 -0.00007 -0.98641 D36 1.25773 0.00000 0.00000 -0.00130 -0.00130 1.25643 D37 -3.01904 -0.00002 0.00000 -0.00123 -0.00123 -3.02027 D38 -3.11341 -0.00001 0.00000 -0.00033 -0.00033 -3.11374 D39 -0.86934 -0.00001 0.00000 -0.00155 -0.00155 -0.87089 D40 1.13707 -0.00003 0.00000 -0.00148 -0.00148 1.13559 D41 1.13308 0.00002 0.00000 -0.00017 -0.00017 1.13291 D42 -2.90603 0.00002 0.00000 -0.00139 -0.00139 -2.90743 D43 -0.89963 0.00000 0.00000 -0.00132 -0.00132 -0.90095 D44 2.74845 -0.00001 0.00000 0.00097 0.00096 2.74941 D45 -1.53831 0.00002 0.00000 0.00161 0.00161 -1.53670 D46 0.56709 0.00000 0.00000 0.00169 0.00169 0.56878 D47 0.95846 -0.00006 0.00000 -0.00037 -0.00037 0.95809 D48 2.95489 -0.00003 0.00000 0.00027 0.00027 2.95517 D49 -1.22290 -0.00005 0.00000 0.00036 0.00036 -1.22254 D50 -0.83056 -0.00001 0.00000 -0.00140 -0.00140 -0.83196 D51 1.16587 0.00002 0.00000 -0.00075 -0.00075 1.16512 D52 -3.01192 0.00001 0.00000 -0.00067 -0.00067 -3.01259 D53 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D54 -1.76718 0.00010 0.00000 0.00034 0.00034 -1.76684 D55 2.00545 0.00011 0.00000 0.00350 0.00350 2.00895 D56 1.76758 -0.00010 0.00000 -0.00153 -0.00153 1.76605 D57 0.00038 0.00000 0.00000 -0.00119 -0.00119 -0.00081 D58 -2.51017 0.00001 0.00000 0.00197 0.00197 -2.50820 D59 -2.00554 -0.00011 0.00000 -0.00319 -0.00319 -2.00873 D60 2.51045 -0.00001 0.00000 -0.00286 -0.00286 2.50759 D61 -0.00011 0.00000 0.00000 0.00031 0.00031 0.00020 D62 -1.90749 -0.00008 0.00000 -0.00183 -0.00183 -1.90932 D63 2.69887 -0.00004 0.00000 -0.00246 -0.00246 2.69642 D64 0.09969 -0.00005 0.00000 -0.00072 -0.00072 0.09897 D65 1.90750 0.00008 0.00000 0.00186 0.00186 1.90936 D66 -0.09952 0.00005 0.00000 0.00022 0.00022 -0.09930 D67 -2.69914 0.00005 0.00000 0.00331 0.00331 -2.69583 D68 -1.77946 0.00005 0.00000 0.00570 0.00570 -1.77377 D69 2.48425 0.00004 0.00000 0.00548 0.00548 2.48973 D70 0.41223 0.00004 0.00000 0.00535 0.00535 0.41758 D71 0.00007 0.00000 0.00000 -0.00041 -0.00041 -0.00035 D72 2.15945 -0.00001 0.00000 -0.00036 -0.00036 2.15910 D73 -2.08965 0.00001 0.00000 -0.00026 -0.00026 -2.08991 D74 -2.15933 0.00001 0.00000 -0.00046 -0.00046 -2.15979 D75 0.00006 0.00000 0.00000 -0.00040 -0.00040 -0.00035 D76 2.03414 0.00002 0.00000 -0.00030 -0.00030 2.03383 D77 2.08979 -0.00001 0.00000 -0.00063 -0.00063 2.08917 D78 -2.03400 -0.00002 0.00000 -0.00057 -0.00057 -2.03457 D79 0.00008 0.00000 0.00000 -0.00047 -0.00047 -0.00039 D80 -0.44625 -0.00004 0.00000 -0.00524 -0.00524 -0.45149 D81 1.27608 0.00002 0.00000 -0.00530 -0.00530 1.27077 D82 1.77938 -0.00005 0.00000 -0.00509 -0.00509 1.77430 D83 -0.41231 -0.00004 0.00000 -0.00473 -0.00473 -0.41704 D84 -2.48435 -0.00004 0.00000 -0.00481 -0.00481 -2.48916 D85 0.44628 0.00004 0.00000 0.00497 0.00497 0.45125 D86 -1.27607 -0.00002 0.00000 0.00494 0.00495 -1.27112 D87 0.15936 -0.00006 0.00000 -0.00057 -0.00057 0.15879 D88 2.24086 0.00002 0.00000 0.00047 0.00047 2.24133 D89 -1.92799 0.00007 0.00000 0.00102 0.00102 -1.92697 D90 -0.15943 0.00006 0.00000 0.00076 0.00076 -0.15866 D91 -2.24091 -0.00002 0.00000 -0.00032 -0.00032 -2.24123 D92 1.92791 -0.00007 0.00000 -0.00078 -0.00078 1.92713 D93 0.47985 0.00003 0.00000 0.00165 0.00165 0.48150 D94 1.57958 0.00002 0.00000 -0.00222 -0.00221 1.57736 D95 -1.57956 -0.00001 0.00000 0.00217 0.00216 -1.57740 D96 -0.47984 -0.00003 0.00000 -0.00170 -0.00170 -0.48153 D97 2.59172 0.00001 0.00000 0.00197 0.00197 2.59369 D98 -2.59174 -0.00001 0.00000 -0.00190 -0.00189 -2.59364 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009819 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-2.790829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.964471 -0.187593 0.045672 2 6 0 -1.022520 -0.849434 0.818383 3 6 0 -1.021199 1.879845 0.820630 4 6 0 -1.963914 1.220197 0.046887 5 1 0 -2.530363 -0.727141 -0.711336 6 1 0 -2.529367 1.761513 -0.709179 7 6 0 0.894548 -0.178824 -0.296370 8 1 0 0.614668 -0.828031 -1.109215 9 6 0 0.894755 1.210366 -0.294981 10 1 0 0.615672 1.861077 -1.106923 11 1 0 -0.919117 2.960148 0.727806 12 1 0 -0.921156 -1.929623 0.723507 13 6 0 -0.573580 1.292967 2.143855 14 1 0 0.409771 1.696976 2.408351 15 1 0 -1.261958 1.655428 2.919926 16 6 0 -0.574076 -0.265227 2.142471 17 1 0 0.409115 -0.670342 2.405909 18 1 0 -1.262387 -0.628618 2.918176 19 8 0 1.977694 1.662616 0.455336 20 8 0 1.977073 -0.633084 0.453173 21 6 0 2.584928 0.514067 1.039147 22 1 0 3.661974 0.513956 0.825631 23 1 0 2.416205 0.513059 2.124764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386502 0.000000 3 C 2.400962 2.729280 0.000000 4 C 1.407790 2.401000 1.386552 0.000000 5 H 1.088304 2.151415 3.379477 2.165153 0.000000 6 H 2.165160 3.379508 2.151485 1.088299 2.488655 7 C 2.879420 2.316795 3.025870 3.200920 3.493259 8 H 2.897565 2.529125 3.705800 3.490114 3.171703 9 C 3.200861 3.026268 2.315960 2.879056 3.957110 10 H 3.490367 3.706392 2.528865 2.897632 4.093030 11 H 3.386199 3.812061 1.089078 2.140720 4.273563 12 H 2.140710 1.089075 3.812019 3.386226 2.468660 13 C 2.920447 2.558966 1.515161 2.517062 4.007736 14 H 3.843290 3.326208 2.145222 3.382043 4.924751 15 H 3.485913 3.278437 2.124941 2.989402 4.524550 16 C 2.517100 1.515127 2.559007 2.920549 3.490650 17 H 3.381964 2.145202 3.326013 3.843227 4.284970 18 H 2.989767 2.124953 3.278758 3.486338 3.845884 19 O 4.373987 3.929820 3.028859 3.987336 5.233989 20 O 3.987517 3.029480 3.929309 4.373911 4.656383 21 C 4.709177 3.862842 3.862286 4.709051 5.547160 22 H 5.723407 4.878870 4.878297 5.723272 6.499817 23 H 4.899373 3.922734 3.922323 4.899292 5.835245 6 7 8 9 10 6 H 0.000000 7 C 3.957083 0.000000 8 H 4.092765 1.077274 0.000000 9 C 3.492841 1.389190 2.212801 0.000000 10 H 3.171654 2.212682 2.689109 1.077294 0.000000 11 H 2.468715 3.767156 4.480786 2.719920 2.632445 12 H 4.273572 2.720703 2.632704 3.767543 4.481263 13 C 3.490621 3.205662 4.061161 2.847939 3.507795 14 H 4.285054 3.327033 4.334849 2.789265 3.525120 15 H 3.845515 4.284805 5.091490 3.896809 4.447842 16 C 4.007835 2.848204 3.507609 3.205622 4.061432 17 H 4.924669 2.789184 3.524658 3.326818 4.334828 18 H 4.525004 3.897177 4.447806 4.284799 5.091867 19 O 4.656122 2.264767 3.241757 1.392933 2.082101 20 O 5.233847 1.392849 2.082116 2.264830 3.241627 21 C 5.546961 2.262982 3.209145 2.263054 3.209053 22 H 6.499595 3.065531 3.851056 3.065658 3.850903 23 H 5.835113 2.942114 3.937344 2.942144 3.937368 11 12 13 14 15 11 H 0.000000 12 H 4.889773 0.000000 13 C 2.214516 3.538825 0.000000 14 H 2.487122 4.214533 1.095519 0.000000 15 H 2.573951 4.218174 1.098876 1.748746 0.000000 16 C 3.538838 2.214529 1.558194 2.211083 2.183239 17 H 4.214343 2.487144 2.211096 2.367320 2.909623 18 H 4.218387 2.574029 2.183235 2.909368 2.284046 19 O 3.185804 4.623790 3.081678 2.504761 4.070578 20 O 4.623274 3.186507 3.615787 3.421745 4.670491 21 C 4.284691 4.285309 3.435584 2.829364 4.431542 22 H 5.194210 5.194861 4.503831 3.805438 5.471209 23 H 4.366246 4.366714 3.089892 2.346882 3.932705 16 17 18 19 20 16 C 0.000000 17 H 1.095528 0.000000 18 H 1.098883 1.748736 0.000000 19 O 3.615872 3.421677 4.670488 0.000000 20 O 3.081787 2.504608 4.070671 2.295701 0.000000 21 C 3.435684 2.829315 4.431513 1.424336 1.424362 22 H 4.503922 3.805382 5.471156 2.072037 2.072032 23 H 3.089954 2.346889 3.932552 2.073828 2.073813 21 22 23 21 C 0.000000 22 H 1.098006 0.000000 23 H 1.098651 1.799913 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 -2.110316 -0.703487 -0.725944 2 6 0 -1.194637 -1.364656 0.078280 3 6 0 -1.193929 1.364624 0.078897 4 6 0 -2.110077 0.704303 -0.725574 5 1 0 -2.650436 -1.243617 -1.501145 6 1 0 -2.650002 1.245038 -1.500481 7 6 0 0.758551 -0.694305 -0.972066 8 1 0 0.506174 -1.344065 -1.793429 9 6 0 0.758439 0.694885 -0.971522 10 1 0 0.506572 1.345044 -1.792752 11 1 0 -1.089009 2.444893 -0.011118 12 1 0 -1.089940 -2.444880 -0.012487 13 6 0 -0.790754 0.778645 1.416729 14 1 0 0.183110 1.183028 1.713756 15 1 0 -1.504803 1.141426 2.169092 16 6 0 -0.790896 -0.779549 1.416283 17 1 0 0.183002 -1.184292 1.712744 18 1 0 -1.504724 -1.142620 2.168728 19 8 0 1.815557 1.147825 -0.185641 20 8 0 1.815461 -1.147876 -0.186418 21 6 0 2.403127 -0.000239 0.418879 22 1 0 3.486719 -0.000244 0.241548 23 1 0 2.198147 -0.000625 1.498238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100643 1.0129566 0.9488532 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 650.5601920201 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: "H:\Transition structures\Exercise_2_exo_TS_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000178 0.000345 0.000042 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) = -500.488668679 A.U. after 9 cycles NFock= 9 Conv=0.68D-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 0.000023794 -0.000051500 0.000001593 2 6 -0.000091708 0.000007662 0.000020640 3 6 -0.000116655 -0.000012829 0.000025836 4 6 0.000042842 0.000054270 0.000008038 5 1 -0.000005198 -0.000004081 0.000008503 6 1 -0.000004585 0.000004776 0.000007703 7 6 0.000036526 0.000129569 -0.000028519 8 1 -0.000019230 -0.000017982 0.000028171 9 6 0.000072042 -0.000133057 -0.000040638 10 1 -0.000027385 0.000017664 0.000035464 11 1 0.000031490 -0.000006388 -0.000015785 12 1 0.000025088 0.000005248 -0.000012462 13 6 0.000006757 0.000003044 -0.000039929 14 1 -0.000001588 -0.000010158 0.000048199 15 1 -0.000012533 0.000000635 -0.000006183 16 6 0.000005863 -0.000001506 -0.000031458 17 1 -0.000005138 0.000010467 0.000045377 18 1 -0.000011568 -0.000000066 -0.000006571 19 8 -0.000015250 0.000070617 -0.000018496 20 8 -0.000009351 -0.000069482 -0.000021969 21 6 0.000095663 0.000001499 -0.000003339 22 1 -0.000003161 0.000001305 -0.000014823 23 1 -0.000016716 0.000000291 0.000010649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133057 RMS 0.000039823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050091 RMS 0.000012983 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 --- -0.04020 0.00055 0.00104 0.00209 0.00370 Eigenvalues --- 0.00463 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15476 0.16190 Eigenvalues --- 0.16905 0.18892 0.23025 0.23903 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40703 0.40977 0.43194 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56965 0.56361 -0.17071 0.16783 0.14736 D67 R13 D56 D54 D3 1 -0.14466 -0.13203 -0.11976 0.11586 -0.10568 RFO step: Lambda0=2.272962617D-07 Lambda=-1.10648829D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137140 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62011 -0.00003 0.00000 0.00042 0.00042 2.62053 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R3 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R4 4.37811 0.00004 0.00000 -0.00569 -0.00569 4.37242 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R6 2.86318 -0.00001 0.00000 0.00012 0.00012 2.86330 R7 2.62020 -0.00005 0.00000 -0.00008 -0.00008 2.62012 R8 4.37653 0.00005 0.00000 0.00247 0.00247 4.37900 R9 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R10 2.86324 -0.00001 0.00000 -0.00024 -0.00024 2.86300 R11 2.05659 0.00000 0.00000 0.00002 0.00002 2.05661 R12 2.03575 -0.00001 0.00000 0.00008 0.00008 2.03583 R13 2.62519 -0.00005 0.00000 0.00004 0.00004 2.62523 R14 2.63210 0.00002 0.00000 0.00048 0.00048 2.63259 R15 2.03579 -0.00001 0.00000 -0.00012 -0.00012 2.03567 R16 2.63226 0.00002 0.00000 -0.00039 -0.00039 2.63187 R17 2.07023 0.00002 0.00000 0.00008 0.00008 2.07031 R18 2.07657 0.00000 0.00000 0.00006 0.00006 2.07663 R19 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R20 4.43496 0.00001 0.00000 0.00936 0.00936 4.44433 R21 2.07025 0.00002 0.00000 -0.00002 -0.00002 2.07023 R22 2.07659 0.00000 0.00000 -0.00001 -0.00001 2.07658 R23 4.43498 0.00002 0.00000 0.00962 0.00962 4.44460 R24 2.69161 0.00003 0.00000 0.00047 0.00047 2.69208 R25 2.69165 0.00004 0.00000 0.00020 0.00020 2.69185 R26 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R27 2.07615 0.00005 0.00000 0.00000 0.00000 2.07615 A1 2.06757 -0.00001 0.00000 -0.00041 -0.00041 2.06716 A2 2.09932 0.00000 0.00000 0.00018 0.00018 2.09950 A3 2.09045 0.00001 0.00000 0.00013 0.00013 2.09057 A4 1.72726 0.00000 0.00000 0.00075 0.00075 1.72802 A5 2.08074 0.00000 0.00000 -0.00001 -0.00001 2.08074 A6 2.09909 0.00000 0.00000 -0.00076 -0.00077 2.09833 A7 1.73976 -0.00001 0.00000 -0.00045 -0.00045 1.73931 A8 1.63481 0.00000 0.00000 0.00181 0.00182 1.63663 A9 2.01642 0.00000 0.00000 -0.00017 -0.00016 2.01626 A10 1.72757 0.00000 0.00000 -0.00088 -0.00088 1.72670 A11 2.08069 0.00000 0.00000 0.00029 0.00029 2.08098 A12 2.09894 0.00000 0.00000 0.00009 0.00009 2.09903 A13 1.73974 -0.00001 0.00000 -0.00050 -0.00050 1.73924 A14 1.63516 0.00000 0.00000 0.00001 0.00001 1.63517 A15 2.01635 0.00000 0.00000 0.00022 0.00022 2.01658 A16 2.06746 0.00000 0.00000 0.00019 0.00019 2.06765 A17 2.09046 0.00000 0.00000 0.00004 0.00004 2.09050 A18 2.09937 0.00000 0.00000 -0.00009 -0.00009 2.09928 A19 1.54443 -0.00002 0.00000 0.00083 0.00083 1.54526 A20 1.86408 0.00000 0.00000 0.00097 0.00097 1.86505 A21 1.86479 0.00000 0.00000 0.00094 0.00093 1.86572 A22 2.21859 0.00001 0.00000 -0.00072 -0.00072 2.21788 A23 1.99481 -0.00002 0.00000 -0.00062 -0.00062 1.99419 A24 1.90232 0.00002 0.00000 -0.00034 -0.00034 1.90198 A25 1.86443 0.00000 0.00000 -0.00085 -0.00085 1.86357 A26 1.54493 -0.00002 0.00000 -0.00186 -0.00186 1.54307 A27 1.86486 0.00000 0.00000 0.00049 0.00049 1.86535 A28 2.21834 0.00001 0.00000 0.00065 0.00065 2.21899 A29 1.90216 0.00002 0.00000 0.00054 0.00054 1.90270 A30 1.99465 -0.00002 0.00000 0.00025 0.00025 1.99490 A31 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A32 1.87963 -0.00001 0.00000 -0.00011 -0.00011 1.87952 A33 1.96759 0.00000 0.00000 -0.00011 -0.00011 1.96749 A34 1.84434 0.00000 0.00000 -0.00018 -0.00018 1.84416 A35 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A36 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A37 2.15578 0.00001 0.00000 0.00038 0.00038 2.15617 A38 1.96758 0.00000 0.00000 -0.00001 -0.00001 1.96757 A39 1.91048 0.00001 0.00000 0.00065 0.00065 1.91113 A40 1.87968 -0.00001 0.00000 -0.00041 -0.00041 1.87927 A41 1.94904 -0.00001 0.00000 -0.00018 -0.00019 1.94886 A42 1.90738 0.00000 0.00000 -0.00008 -0.00008 1.90730 A43 1.84430 0.00000 0.00000 0.00002 0.00002 1.84433 A44 2.15585 0.00001 0.00000 -0.00012 -0.00012 2.15573 A45 1.86547 -0.00002 0.00000 -0.00006 -0.00006 1.86541 A46 1.86544 -0.00001 0.00000 0.00010 0.00010 1.86554 A47 1.87431 0.00000 0.00000 0.00002 0.00002 1.87433 A48 1.91619 0.00000 0.00000 -0.00012 -0.00012 1.91606 A49 1.91802 -0.00001 0.00000 -0.00023 -0.00023 1.91778 A50 1.91615 0.00000 0.00000 0.00009 0.00009 1.91624 A51 1.91797 -0.00001 0.00000 0.00004 0.00004 1.91801 A52 1.92068 0.00002 0.00000 0.00020 0.00020 1.92089 A53 1.05727 -0.00001 0.00000 -0.00267 -0.00267 1.05460 A54 1.82372 0.00001 0.00000 -0.00057 -0.00058 1.82314 A55 1.82366 0.00001 0.00000 -0.00016 -0.00016 1.82350 D1 -1.13873 0.00000 0.00000 -0.00023 -0.00023 -1.13895 D2 -2.99675 0.00001 0.00000 -0.00016 -0.00016 -2.99691 D3 0.59991 0.00000 0.00000 0.00219 0.00219 0.60211 D4 1.76008 0.00000 0.00000 -0.00071 -0.00071 1.75937 D5 -0.09794 0.00001 0.00000 -0.00065 -0.00065 -0.09859 D6 -2.78446 0.00000 0.00000 0.00171 0.00171 -2.78276 D7 0.00020 0.00000 0.00000 -0.00109 -0.00109 -0.00089 D8 2.90007 0.00000 0.00000 -0.00048 -0.00048 2.89959 D9 -2.89988 0.00000 0.00000 -0.00061 -0.00061 -2.90049 D10 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -1.25653 0.00000 0.00000 0.00058 0.00058 -1.25595 D12 0.98634 0.00000 0.00000 0.00032 0.00032 0.98665 D13 3.02018 0.00002 0.00000 0.00086 0.00086 3.02104 D14 0.87077 -0.00001 0.00000 0.00066 0.00066 0.87143 D15 3.11363 0.00000 0.00000 0.00040 0.00040 3.11404 D16 -1.13571 0.00002 0.00000 0.00094 0.00094 -1.13477 D17 2.90731 0.00000 0.00000 0.00083 0.00083 2.90813 D18 -1.13302 0.00000 0.00000 0.00057 0.00057 -1.13245 D19 0.90083 0.00002 0.00000 0.00111 0.00111 0.90193 D20 -0.56814 0.00000 0.00000 -0.00265 -0.00265 -0.57079 D21 -2.74877 0.00000 0.00000 -0.00290 -0.00290 -2.75167 D22 1.53735 0.00000 0.00000 -0.00303 -0.00303 1.53432 D23 1.22264 0.00000 0.00000 -0.00081 -0.00081 1.22183 D24 -0.95799 0.00000 0.00000 -0.00106 -0.00105 -0.95904 D25 -2.95506 0.00000 0.00000 -0.00119 -0.00119 -2.95624 D26 3.01255 -0.00001 0.00000 -0.00043 -0.00043 3.01212 D27 0.83192 -0.00001 0.00000 -0.00068 -0.00067 0.83125 D28 -1.16515 -0.00001 0.00000 -0.00081 -0.00081 -1.16595 D29 1.13883 0.00000 0.00000 -0.00019 -0.00019 1.13864 D30 -1.75977 0.00000 0.00000 -0.00082 -0.00082 -1.76059 D31 2.99700 -0.00001 0.00000 -0.00124 -0.00124 2.99576 D32 0.09840 -0.00001 0.00000 -0.00187 -0.00187 0.09653 D33 -0.60037 0.00000 0.00000 0.00032 0.00032 -0.60005 D34 2.78421 0.00000 0.00000 -0.00031 -0.00031 2.78390 D35 -0.98641 0.00000 0.00000 0.00005 0.00005 -0.98636 D36 1.25643 0.00000 0.00000 -0.00011 -0.00011 1.25632 D37 -3.02027 -0.00002 0.00000 -0.00039 -0.00039 -3.02066 D38 -3.11374 0.00000 0.00000 0.00015 0.00015 -3.11359 D39 -0.87089 0.00001 0.00000 -0.00001 -0.00001 -0.87090 D40 1.13559 -0.00002 0.00000 -0.00029 -0.00029 1.13530 D41 1.13291 0.00000 0.00000 0.00000 0.00000 1.13291 D42 -2.90743 0.00001 0.00000 -0.00016 -0.00016 -2.90759 D43 -0.90095 -0.00002 0.00000 -0.00045 -0.00045 -0.90139 D44 2.74941 0.00000 0.00000 -0.00062 -0.00062 2.74879 D45 -1.53670 0.00000 0.00000 -0.00055 -0.00055 -1.53725 D46 0.56878 0.00000 0.00000 -0.00085 -0.00085 0.56793 D47 0.95809 0.00000 0.00000 0.00039 0.00039 0.95848 D48 2.95517 0.00000 0.00000 0.00045 0.00045 2.95562 D49 -1.22254 0.00000 0.00000 0.00015 0.00015 -1.22239 D50 -0.83196 0.00001 0.00000 0.00091 0.00091 -0.83105 D51 1.16512 0.00001 0.00000 0.00097 0.00097 1.16609 D52 -3.01259 0.00001 0.00000 0.00067 0.00067 -3.01192 D53 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00007 D54 -1.76684 0.00002 0.00000 0.00280 0.00280 -1.76404 D55 2.00895 0.00000 0.00000 0.00031 0.00030 2.00926 D56 1.76605 -0.00002 0.00000 0.00149 0.00149 1.76754 D57 -0.00081 0.00000 0.00000 0.00438 0.00438 0.00357 D58 -2.50820 -0.00001 0.00000 0.00189 0.00189 -2.50631 D59 -2.00873 -0.00001 0.00000 -0.00152 -0.00152 -2.01025 D60 2.50759 0.00002 0.00000 0.00137 0.00137 2.50896 D61 0.00020 0.00000 0.00000 -0.00112 -0.00112 -0.00092 D62 -1.90932 -0.00001 0.00000 -0.00141 -0.00141 -1.91073 D63 2.69642 0.00002 0.00000 -0.00260 -0.00260 2.69382 D64 0.09897 0.00000 0.00000 0.00004 0.00004 0.09901 D65 1.90936 0.00001 0.00000 0.00128 0.00128 1.91064 D66 -0.09930 0.00000 0.00000 0.00175 0.00175 -0.09754 D67 -2.69583 -0.00002 0.00000 -0.00053 -0.00053 -2.69637 D68 -1.77377 0.00001 0.00000 0.00202 0.00202 -1.77175 D69 2.48973 0.00001 0.00000 0.00193 0.00193 2.49166 D70 0.41758 0.00001 0.00000 0.00226 0.00226 0.41984 D71 -0.00035 0.00000 0.00000 0.00189 0.00189 0.00154 D72 2.15910 0.00001 0.00000 0.00260 0.00260 2.16170 D73 -2.08991 0.00001 0.00000 0.00247 0.00247 -2.08744 D74 -2.15979 -0.00001 0.00000 0.00122 0.00122 -2.15857 D75 -0.00035 0.00000 0.00000 0.00193 0.00193 0.00159 D76 2.03383 0.00000 0.00000 0.00180 0.00180 2.03563 D77 2.08917 -0.00001 0.00000 0.00160 0.00160 2.09076 D78 -2.03457 0.00000 0.00000 0.00231 0.00231 -2.03227 D79 -0.00039 0.00000 0.00000 0.00218 0.00218 0.00178 D80 -0.45149 -0.00001 0.00000 -0.00308 -0.00308 -0.45457 D81 1.27077 -0.00001 0.00000 -0.00343 -0.00343 1.26735 D82 1.77430 -0.00001 0.00000 -0.00486 -0.00486 1.76943 D83 -0.41704 -0.00001 0.00000 -0.00520 -0.00520 -0.42225 D84 -2.48916 -0.00001 0.00000 -0.00502 -0.00502 -2.49418 D85 0.45125 0.00001 0.00000 0.00439 0.00438 0.45563 D86 -1.27112 0.00001 0.00000 0.00544 0.00543 -1.26569 D87 0.15879 -0.00001 0.00000 -0.00172 -0.00172 0.15706 D88 2.24133 -0.00001 0.00000 -0.00168 -0.00168 2.23965 D89 -1.92697 0.00002 0.00000 -0.00165 -0.00165 -1.92862 D90 -0.15866 0.00000 0.00000 0.00104 0.00104 -0.15763 D91 -2.24123 0.00000 0.00000 0.00113 0.00113 -2.24010 D92 1.92713 -0.00002 0.00000 0.00079 0.00079 1.92792 D93 0.48150 -0.00001 0.00000 0.00145 0.00145 0.48295 D94 1.57736 -0.00001 0.00000 -0.00145 -0.00145 1.57591 D95 -1.57740 0.00001 0.00000 0.00154 0.00154 -1.57585 D96 -0.48153 0.00001 0.00000 -0.00136 -0.00136 -0.48289 D97 2.59369 0.00000 0.00000 0.00128 0.00127 2.59496 D98 -2.59364 0.00000 0.00000 -0.00163 -0.00163 -2.59526 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007322 0.001800 NO RMS Displacement 0.001371 0.001200 NO Predicted change in Energy=-4.395941D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.963764 -0.187668 0.045244 2 6 0 -1.020944 -0.848916 0.817804 3 6 0 -1.022008 1.880142 0.821274 4 6 0 -1.963750 1.220091 0.046767 5 1 0 -2.529281 -0.727384 -0.711903 6 1 0 -2.529285 1.761394 -0.709261 7 6 0 0.893734 -0.179211 -0.295340 8 1 0 0.614485 -0.827972 -1.108812 9 6 0 0.895137 1.210000 -0.294610 10 1 0 0.614557 1.861085 -1.105649 11 1 0 -0.919392 2.960341 0.728006 12 1 0 -0.918957 -1.929058 0.723046 13 6 0 -0.574740 1.293321 2.144499 14 1 0 0.408471 1.697156 2.409948 15 1 0 -1.263569 1.655602 2.920296 16 6 0 -0.575281 -0.264835 2.142961 17 1 0 0.407210 -0.669815 2.409167 18 1 0 -1.265716 -0.628200 2.916781 19 8 0 1.978275 1.662317 0.454998 20 8 0 1.977206 -0.633684 0.453181 21 6 0 2.586627 0.513496 1.037721 22 1 0 3.663200 0.513259 0.821830 23 1 0 2.420079 0.512837 2.123675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386726 0.000000 3 C 2.401035 2.729061 0.000000 4 C 1.407760 2.400869 1.386510 0.000000 5 H 1.088289 2.151709 3.379599 2.165193 0.000000 6 H 2.165164 3.379459 2.151400 1.088309 2.488779 7 C 2.877736 2.313783 3.026191 3.200047 3.491568 8 H 2.896412 2.527235 3.706376 3.489588 3.170318 9 C 3.200358 3.024560 2.317267 2.879214 3.956541 10 H 3.488508 3.703869 2.528189 2.895964 4.091323 11 H 3.386272 3.811668 1.089063 2.140850 4.273685 12 H 2.140905 1.089076 3.811859 3.386160 2.469056 13 C 2.920546 2.558984 1.515035 2.516981 4.007805 14 H 3.843421 3.325753 2.145609 3.382255 4.924909 15 H 3.486237 3.279017 2.124775 2.989498 4.524767 16 C 2.516795 1.515192 2.558779 2.920083 3.490317 17 H 3.382619 2.145725 3.326612 3.843713 4.285716 18 H 2.987820 2.124696 3.277549 3.484310 3.843668 19 O 4.373787 3.928516 3.030396 3.987704 5.233582 20 O 3.987053 3.027901 3.930661 4.374105 4.655601 21 C 4.709852 3.862525 3.864818 4.710329 5.547385 22 H 5.723383 4.878191 4.880527 5.723889 6.499103 23 H 4.901905 3.924323 3.926033 4.902216 5.837363 6 7 8 9 10 6 H 0.000000 7 C 3.956556 0.000000 8 H 4.092401 1.077315 0.000000 9 C 3.493227 1.389212 2.212469 0.000000 10 H 3.170300 2.212995 2.689059 1.077229 0.000000 11 H 2.468798 3.767154 4.480847 2.720653 2.631284 12 H 4.273651 2.717522 2.630502 3.765666 4.478948 13 C 3.490456 3.205867 4.061794 2.848987 3.507170 14 H 4.285324 3.327885 4.335941 2.790842 3.525446 15 H 3.845376 4.284953 5.092047 3.897973 4.447226 16 C 4.007357 2.847920 3.508090 3.206090 4.060630 17 H 4.925278 2.791372 3.527627 3.328991 4.336170 18 H 4.522715 3.896478 4.447524 4.285008 5.090374 19 O 4.656545 2.265052 3.241445 1.392728 2.082031 20 O 5.234131 1.393105 2.081965 2.264781 3.242011 21 C 5.548130 2.263357 3.208814 2.263043 3.209220 22 H 6.499919 3.065538 3.849797 3.064973 3.850459 23 H 5.837861 2.942838 3.937881 2.942717 3.937793 11 12 13 14 15 11 H 0.000000 12 H 4.889401 0.000000 13 C 2.214541 3.538748 0.000000 14 H 2.487527 4.213921 1.095559 0.000000 15 H 2.574284 4.218584 1.098907 1.748685 0.000000 16 C 3.538682 2.214477 1.558157 2.210986 2.183134 17 H 4.214760 2.487451 2.210922 2.366971 2.908663 18 H 4.217618 2.573898 2.183142 2.909821 2.283806 19 O 3.186828 4.622096 3.083578 2.507454 4.072750 20 O 4.624157 3.184114 3.617504 3.423840 4.672271 21 C 4.286624 4.284181 3.439088 2.833447 4.435370 22 H 5.195880 5.193345 4.507559 3.810117 5.475543 23 H 4.369237 4.367354 3.094920 2.351836 3.938247 16 17 18 19 20 16 C 0.000000 17 H 1.095518 0.000000 18 H 1.098878 1.748738 0.000000 19 O 3.617151 3.424304 4.672293 0.000000 20 O 3.083277 2.508401 4.072579 2.296002 0.000000 21 C 3.438752 2.833893 4.435638 1.424587 1.424466 22 H 4.507276 3.810613 5.475944 2.072166 2.072186 23 H 3.094726 2.351981 3.939044 2.073879 2.073932 21 22 23 21 C 0.000000 22 H 1.098006 0.000000 23 H 1.098650 1.800041 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 -2.109099 -0.705557 -0.726068 2 6 0 -1.192574 -1.364459 0.079437 3 6 0 -1.195476 1.364599 0.076871 4 6 0 -2.110025 0.702201 -0.727639 5 1 0 -2.648302 -1.247316 -1.500748 6 1 0 -2.649965 1.241461 -1.503578 7 6 0 0.758291 -0.695827 -0.969680 8 1 0 0.507168 -1.346552 -1.790716 9 6 0 0.758791 0.693383 -0.971955 10 1 0 0.505437 1.342505 -1.793462 11 1 0 -1.090441 2.444665 -0.015241 12 1 0 -1.086755 -2.444731 -0.009438 13 6 0 -0.792919 0.780973 1.415774 14 1 0 0.180480 1.186077 1.713489 15 1 0 -1.507862 1.144455 2.166995 16 6 0 -0.792425 -0.777183 1.417643 17 1 0 0.180739 -1.180890 1.717866 18 1 0 -1.508448 -1.139350 2.168428 19 8 0 1.815629 1.148093 -0.187083 20 8 0 1.816071 -1.147907 -0.183890 21 6 0 2.404617 0.000971 0.418436 22 1 0 3.487885 0.001023 0.239138 23 1 0 2.201378 0.002557 1.498124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100616 1.0126644 0.9485977 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 650.5185379879 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: "H:\Transition structures\Exercise_2_exo_TS_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000809 0.000196 -0.000189 Ang= 0.10 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) = -500.488668803 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 0.000044012 0.000003935 0.000006667 2 6 -0.000045913 0.000022944 0.000015029 3 6 0.000064453 0.000005924 -0.000013793 4 6 -0.000046736 -0.000017788 -0.000015213 5 1 0.000002060 -0.000000724 -0.000003063 6 1 -0.000001768 -0.000002362 0.000001181 7 6 0.000080822 -0.000020972 -0.000014164 8 1 -0.000017811 -0.000003388 0.000016820 9 6 -0.000080765 0.000033270 0.000039929 10 1 0.000021327 0.000003342 -0.000017490 11 1 -0.000017007 0.000002991 0.000004585 12 1 0.000013487 0.000002679 -0.000013897 13 6 -0.000007718 0.000001546 0.000029496 14 1 0.000002722 0.000004848 -0.000016161 15 1 0.000004619 -0.000003106 -0.000000490 16 6 -0.000005124 -0.000009637 -0.000006168 17 1 0.000018887 -0.000007287 -0.000005651 18 1 0.000002357 0.000000851 0.000002954 19 8 0.000030261 -0.000054739 0.000009904 20 8 -0.000003582 0.000049274 0.000022549 21 6 -0.000044633 -0.000005697 -0.000039165 22 1 -0.000000834 -0.000005984 -0.000004228 23 1 -0.000013115 0.000000080 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080822 RMS 0.000024989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048836 RMS 0.000008233 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 --- -0.03919 0.00067 0.00121 0.00213 0.00371 Eigenvalues --- 0.00510 0.01368 0.01411 0.01473 0.01492 Eigenvalues --- 0.01795 0.01979 0.02292 0.02353 0.02512 Eigenvalues --- 0.02900 0.03109 0.03312 0.03323 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08226 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12151 0.12715 0.15479 0.16199 Eigenvalues --- 0.16906 0.18892 0.23009 0.23905 0.25518 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30385 Eigenvalues --- 0.30981 0.32065 0.33288 0.33982 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40710 0.40976 0.43196 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.57008 0.55991 -0.17363 0.16954 0.15019 D67 R13 D56 D54 D3 1 -0.14624 -0.13144 -0.11865 0.11354 -0.10713 RFO step: Lambda0=7.906249950D-09 Lambda=-5.58467855D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080347 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62053 -0.00002 0.00000 -0.00039 -0.00039 2.62014 R2 2.66028 -0.00001 0.00000 -0.00001 -0.00001 2.66027 R3 2.05657 0.00000 0.00000 0.00004 0.00004 2.05660 R4 4.37242 0.00000 0.00000 0.00581 0.00581 4.37822 R5 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R6 2.86330 -0.00001 0.00000 -0.00027 -0.00027 2.86303 R7 2.62012 0.00003 0.00000 0.00037 0.00037 2.62049 R8 4.37900 -0.00002 0.00000 -0.00580 -0.00580 4.37320 R9 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R10 2.86300 0.00001 0.00000 0.00027 0.00027 2.86327 R11 2.05661 0.00000 0.00000 -0.00004 -0.00004 2.05657 R12 2.03583 -0.00001 0.00000 -0.00015 -0.00015 2.03568 R13 2.62523 0.00000 0.00000 0.00000 0.00000 2.62523 R14 2.63259 -0.00002 0.00000 -0.00068 -0.00068 2.63191 R15 2.03567 0.00001 0.00000 0.00015 0.00015 2.03581 R16 2.63187 -0.00001 0.00000 0.00062 0.00062 2.63250 R17 2.07031 0.00000 0.00000 -0.00005 -0.00005 2.07025 R18 2.07663 0.00000 0.00000 -0.00005 -0.00005 2.07658 R19 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R20 4.44433 0.00000 0.00000 0.00140 0.00140 4.44573 R21 2.07023 0.00001 0.00000 0.00009 0.00009 2.07032 R22 2.07658 0.00000 0.00000 0.00005 0.00005 2.07663 R23 4.44460 -0.00001 0.00000 0.00142 0.00142 4.44602 R24 2.69208 -0.00004 0.00000 -0.00030 -0.00030 2.69178 R25 2.69185 -0.00005 0.00000 0.00010 0.00010 2.69195 R26 2.07493 0.00000 0.00000 0.00002 0.00002 2.07496 R27 2.07615 0.00000 0.00000 -0.00001 -0.00001 2.07614 A1 2.06716 0.00001 0.00000 0.00043 0.00043 2.06759 A2 2.09950 -0.00001 0.00000 -0.00019 -0.00019 2.09930 A3 2.09057 -0.00001 0.00000 -0.00006 -0.00006 2.09051 A4 1.72802 0.00000 0.00000 -0.00122 -0.00122 1.72680 A5 2.08074 0.00000 0.00000 0.00022 0.00022 2.08095 A6 2.09833 0.00001 0.00000 0.00064 0.00064 2.09896 A7 1.73931 -0.00001 0.00000 -0.00020 -0.00020 1.73911 A8 1.63663 0.00000 0.00000 -0.00120 -0.00120 1.63542 A9 2.01626 0.00000 0.00000 0.00031 0.00031 2.01657 A10 1.72670 0.00000 0.00000 0.00114 0.00114 1.72784 A11 2.08098 0.00000 0.00000 -0.00025 -0.00025 2.08073 A12 2.09903 0.00000 0.00000 -0.00056 -0.00057 2.09846 A13 1.73924 0.00001 0.00000 0.00005 0.00005 1.73929 A14 1.63517 0.00000 0.00000 0.00125 0.00125 1.63642 A15 2.01658 0.00000 0.00000 -0.00026 -0.00027 2.01631 A16 2.06765 -0.00002 0.00000 -0.00045 -0.00045 2.06721 A17 2.09050 0.00001 0.00000 0.00007 0.00007 2.09057 A18 2.09928 0.00001 0.00000 0.00019 0.00019 2.09947 A19 1.54526 -0.00001 0.00000 -0.00207 -0.00207 1.54319 A20 1.86505 -0.00001 0.00000 -0.00133 -0.00133 1.86372 A21 1.86572 0.00000 0.00000 -0.00036 -0.00036 1.86536 A22 2.21788 0.00000 0.00000 0.00107 0.00107 2.21895 A23 1.99419 0.00000 0.00000 0.00065 0.00065 1.99484 A24 1.90198 0.00000 0.00000 0.00065 0.00065 1.90263 A25 1.86357 0.00001 0.00000 0.00132 0.00132 1.86489 A26 1.54307 0.00000 0.00000 0.00189 0.00189 1.54496 A27 1.86535 0.00001 0.00000 0.00037 0.00037 1.86572 A28 2.21899 0.00000 0.00000 -0.00092 -0.00093 2.21806 A29 1.90270 -0.00002 0.00000 -0.00068 -0.00068 1.90202 A30 1.99490 0.00001 0.00000 -0.00064 -0.00064 1.99426 A31 1.91112 -0.00001 0.00000 -0.00001 -0.00001 1.91111 A32 1.87952 0.00000 0.00000 -0.00019 -0.00019 1.87933 A33 1.96749 0.00000 0.00000 0.00005 0.00005 1.96754 A34 1.84416 0.00000 0.00000 0.00014 0.00014 1.84430 A35 1.94890 0.00000 0.00000 -0.00002 -0.00003 1.94888 A36 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A37 2.15617 -0.00001 0.00000 -0.00016 -0.00017 2.15600 A38 1.96757 0.00000 0.00000 -0.00008 -0.00008 1.96749 A39 1.91113 0.00000 0.00000 0.00005 0.00005 1.91118 A40 1.87927 0.00000 0.00000 0.00020 0.00020 1.87946 A41 1.94886 0.00000 0.00000 0.00004 0.00004 1.94890 A42 1.90730 0.00000 0.00000 -0.00006 -0.00006 1.90725 A43 1.84433 0.00000 0.00000 -0.00015 -0.00015 1.84418 A44 2.15573 -0.00001 0.00000 0.00036 0.00036 2.15609 A45 1.86541 0.00001 0.00000 0.00017 0.00017 1.86558 A46 1.86554 0.00000 0.00000 -0.00008 -0.00008 1.86546 A47 1.87433 0.00001 0.00000 0.00004 0.00004 1.87437 A48 1.91606 0.00000 0.00000 0.00016 0.00016 1.91622 A49 1.91778 0.00000 0.00000 0.00019 0.00019 1.91798 A50 1.91624 -0.00001 0.00000 -0.00016 -0.00016 1.91608 A51 1.91801 0.00000 0.00000 -0.00022 -0.00022 1.91779 A52 1.92089 0.00000 0.00000 -0.00001 -0.00001 1.92088 A53 1.05460 0.00001 0.00000 -0.00035 -0.00035 1.05425 A54 1.82314 0.00000 0.00000 -0.00008 -0.00008 1.82306 A55 1.82350 0.00000 0.00000 -0.00054 -0.00054 1.82296 D1 -1.13895 -0.00001 0.00000 0.00017 0.00017 -1.13878 D2 -2.99691 0.00000 0.00000 0.00111 0.00111 -2.99580 D3 0.60211 -0.00001 0.00000 -0.00184 -0.00184 0.60027 D4 1.75937 0.00000 0.00000 0.00098 0.00098 1.76035 D5 -0.09859 0.00001 0.00000 0.00192 0.00192 -0.09667 D6 -2.78276 0.00000 0.00000 -0.00103 -0.00103 -2.78379 D7 -0.00089 0.00001 0.00000 0.00166 0.00166 0.00076 D8 2.89959 0.00001 0.00000 0.00084 0.00084 2.90043 D9 -2.90049 0.00001 0.00000 0.00087 0.00087 -2.89962 D10 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D11 -1.25595 0.00000 0.00000 -0.00030 -0.00030 -1.25625 D12 0.98665 0.00000 0.00000 -0.00020 -0.00020 0.98645 D13 3.02104 0.00000 0.00000 -0.00028 -0.00028 3.02076 D14 0.87143 0.00000 0.00000 -0.00050 -0.00050 0.87094 D15 3.11404 0.00000 0.00000 -0.00039 -0.00039 3.11364 D16 -1.13477 0.00000 0.00000 -0.00047 -0.00047 -1.13524 D17 2.90813 -0.00001 0.00000 -0.00048 -0.00048 2.90765 D18 -1.13245 -0.00001 0.00000 -0.00037 -0.00037 -1.13282 D19 0.90193 -0.00001 0.00000 -0.00045 -0.00045 0.90148 D20 -0.57079 0.00000 0.00000 0.00240 0.00240 -0.56839 D21 -2.75167 0.00000 0.00000 0.00237 0.00237 -2.74930 D22 1.53432 0.00000 0.00000 0.00241 0.00241 1.53673 D23 1.22183 0.00000 0.00000 0.00036 0.00036 1.22220 D24 -0.95904 0.00000 0.00000 0.00033 0.00033 -0.95871 D25 -2.95624 0.00000 0.00000 0.00038 0.00038 -2.95587 D26 3.01212 -0.00001 0.00000 -0.00042 -0.00042 3.01171 D27 0.83125 -0.00001 0.00000 -0.00045 -0.00045 0.83080 D28 -1.16595 -0.00001 0.00000 -0.00040 -0.00040 -1.16636 D29 1.13864 0.00000 0.00000 0.00024 0.00024 1.13889 D30 -1.76059 0.00000 0.00000 0.00108 0.00108 -1.75951 D31 2.99576 0.00000 0.00000 0.00094 0.00094 2.99670 D32 0.09653 0.00001 0.00000 0.00177 0.00177 0.09830 D33 -0.60005 0.00000 0.00000 -0.00180 -0.00180 -0.60185 D34 2.78390 0.00000 0.00000 -0.00096 -0.00096 2.78294 D35 -0.98636 0.00000 0.00000 -0.00025 -0.00025 -0.98661 D36 1.25632 0.00000 0.00000 -0.00028 -0.00028 1.25605 D37 -3.02066 0.00001 0.00000 -0.00030 -0.00030 -3.02096 D38 -3.11359 0.00000 0.00000 -0.00034 -0.00034 -3.11393 D39 -0.87090 0.00000 0.00000 -0.00037 -0.00037 -0.87127 D40 1.13530 0.00001 0.00000 -0.00039 -0.00039 1.13491 D41 1.13291 0.00000 0.00000 -0.00036 -0.00036 1.13255 D42 -2.90759 0.00000 0.00000 -0.00038 -0.00038 -2.90797 D43 -0.90139 0.00001 0.00000 -0.00040 -0.00040 -0.90180 D44 2.74879 0.00000 0.00000 0.00236 0.00236 2.75115 D45 -1.53725 0.00000 0.00000 0.00241 0.00241 -1.53484 D46 0.56793 0.00000 0.00000 0.00236 0.00236 0.57029 D47 0.95848 0.00000 0.00000 0.00037 0.00037 0.95884 D48 2.95562 0.00000 0.00000 0.00042 0.00042 2.95604 D49 -1.22239 0.00000 0.00000 0.00037 0.00037 -1.22202 D50 -0.83105 -0.00001 0.00000 -0.00027 -0.00027 -0.83133 D51 1.16609 -0.00001 0.00000 -0.00022 -0.00022 1.16587 D52 -3.01192 -0.00001 0.00000 -0.00027 -0.00027 -3.01219 D53 -0.00007 0.00000 0.00000 0.00011 0.00011 0.00003 D54 -1.76404 -0.00001 0.00000 -0.00310 -0.00310 -1.76714 D55 2.00926 0.00001 0.00000 0.00089 0.00089 2.01015 D56 1.76754 -0.00001 0.00000 -0.00327 -0.00328 1.76427 D57 0.00357 -0.00002 0.00000 -0.00648 -0.00648 -0.00291 D58 -2.50631 0.00000 0.00000 -0.00249 -0.00249 -2.50881 D59 -2.01025 0.00000 0.00000 0.00090 0.00090 -2.00935 D60 2.50896 -0.00001 0.00000 -0.00231 -0.00230 2.50666 D61 -0.00092 0.00001 0.00000 0.00168 0.00168 0.00076 D62 -1.91073 0.00000 0.00000 -0.00023 -0.00023 -1.91096 D63 2.69382 0.00000 0.00000 0.00210 0.00210 2.69592 D64 0.09901 -0.00001 0.00000 -0.00165 -0.00165 0.09736 D65 1.91064 0.00000 0.00000 0.00037 0.00036 1.91100 D66 -0.09754 -0.00001 0.00000 -0.00103 -0.00103 -0.09858 D67 -2.69637 0.00001 0.00000 0.00250 0.00250 -2.69386 D68 -1.77175 0.00000 0.00000 0.00211 0.00211 -1.76963 D69 2.49166 0.00000 0.00000 0.00227 0.00227 2.49393 D70 0.41984 0.00000 0.00000 0.00216 0.00216 0.42200 D71 0.00154 0.00000 0.00000 -0.00251 -0.00251 -0.00097 D72 2.16170 -0.00001 0.00000 -0.00248 -0.00248 2.15922 D73 -2.08744 0.00000 0.00000 -0.00267 -0.00267 -2.09011 D74 -2.15857 0.00001 0.00000 -0.00253 -0.00253 -2.16110 D75 0.00159 0.00000 0.00000 -0.00249 -0.00249 -0.00091 D76 2.03563 0.00000 0.00000 -0.00269 -0.00269 2.03295 D77 2.09076 0.00000 0.00000 -0.00270 -0.00270 2.08806 D78 -2.03227 0.00000 0.00000 -0.00266 -0.00266 -2.03493 D79 0.00178 0.00000 0.00000 -0.00286 -0.00286 -0.00107 D80 -0.45457 0.00000 0.00000 -0.00106 -0.00106 -0.45563 D81 1.26735 0.00000 0.00000 -0.00170 -0.00170 1.26565 D82 1.76943 0.00000 0.00000 0.00167 0.00167 1.77110 D83 -0.42225 0.00000 0.00000 0.00171 0.00171 -0.42054 D84 -2.49418 0.00000 0.00000 0.00184 0.00184 -2.49234 D85 0.45563 0.00000 0.00000 -0.00067 -0.00067 0.45497 D86 -1.26569 0.00000 0.00000 -0.00080 -0.00080 -1.26649 D87 0.15706 0.00000 0.00000 0.00002 0.00002 0.15708 D88 2.23965 0.00000 0.00000 -0.00006 -0.00006 2.23959 D89 -1.92862 0.00000 0.00000 0.00015 0.00015 -1.92847 D90 -0.15763 0.00000 0.00000 0.00101 0.00101 -0.15662 D91 -2.24010 0.00000 0.00000 0.00089 0.00089 -2.23922 D92 1.92792 0.00001 0.00000 0.00114 0.00114 1.92906 D93 0.48295 0.00001 0.00000 0.00018 0.00018 0.48313 D94 1.57591 0.00001 0.00000 -0.00028 -0.00028 1.57563 D95 -1.57585 0.00000 0.00000 0.00015 0.00015 -1.57570 D96 -0.48289 0.00000 0.00000 -0.00031 -0.00031 -0.48320 D97 2.59496 0.00000 0.00000 0.00050 0.00050 2.59546 D98 -2.59526 0.00001 0.00000 0.00003 0.00003 -2.59523 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003240 0.001800 NO RMS Displacement 0.000803 0.001200 YES Predicted change in Energy=-2.752837D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.964082 -0.187561 0.045371 2 6 0 -1.022658 -0.849478 0.818694 3 6 0 -1.020405 1.879556 0.820434 4 6 0 -1.963391 1.220194 0.046503 5 1 0 -2.529782 -0.727163 -0.711746 6 1 0 -2.528566 1.761618 -0.709679 7 6 0 0.894604 -0.178649 -0.295720 8 1 0 0.613748 -0.828060 -1.108013 9 6 0 0.894265 1.210560 -0.294014 10 1 0 0.615247 1.861116 -1.106119 11 1 0 -0.917768 2.959798 0.727549 12 1 0 -0.920578 -1.929555 0.723438 13 6 0 -0.574863 1.292808 2.144435 14 1 0 0.407984 1.696632 2.411125 15 1 0 -1.264827 1.655249 2.919109 16 6 0 -0.575430 -0.265363 2.143145 17 1 0 0.407389 -0.670373 2.408283 18 1 0 -1.264852 -0.628544 2.917990 19 8 0 1.977937 1.662923 0.455405 20 8 0 1.977458 -0.633027 0.453086 21 6 0 2.586812 0.514288 1.037563 22 1 0 3.663302 0.514206 0.821194 23 1 0 2.420753 0.513120 2.123586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386521 0.000000 3 C 2.400879 2.729035 0.000000 4 C 1.407755 2.400999 1.386705 0.000000 5 H 1.088308 2.151425 3.379464 2.165165 0.000000 6 H 2.165189 3.379572 2.151675 1.088290 2.488783 7 C 2.878977 2.316856 3.024776 3.200314 3.492902 8 H 2.895814 2.527940 3.704125 3.488537 3.170014 9 C 3.200011 3.025966 2.314197 2.877888 3.956434 10 H 3.489405 3.706070 2.527311 2.896324 4.092179 11 H 3.386150 3.811810 1.089076 2.140882 4.273622 12 H 2.140845 1.089064 3.811653 3.386239 2.468813 13 C 2.920186 2.558808 1.515176 2.516863 4.007463 14 H 3.843653 3.326447 2.145706 3.382580 4.925198 15 H 3.484720 3.277811 2.124734 2.988165 4.523174 16 C 2.516956 1.515050 2.558954 2.920483 3.490438 17 H 3.382357 2.145672 3.325958 3.843546 4.285415 18 H 2.989202 2.124739 3.278729 3.485861 3.845096 19 O 4.374006 3.930357 3.028239 3.987139 5.233955 20 O 3.987531 3.030052 3.928765 4.373788 4.656276 21 C 4.710379 3.864717 3.863044 4.710079 5.548046 22 H 5.723795 4.880355 4.878656 5.723481 6.499630 23 H 4.902724 3.926385 3.925165 4.902544 5.838254 6 7 8 9 10 6 H 0.000000 7 C 3.956526 0.000000 8 H 4.091362 1.077234 0.000000 9 C 3.491735 1.389211 2.212975 0.000000 10 H 3.170272 2.212562 2.689178 1.077306 0.000000 11 H 2.468994 3.765851 4.479141 2.717883 2.630509 12 H 4.273665 2.720154 2.630905 3.766853 4.480538 13 C 3.490373 3.206069 4.060701 2.848005 3.507910 14 H 4.285671 3.328738 4.335982 2.791149 3.527183 15 H 3.844015 4.285026 5.090538 3.896611 4.447417 16 C 4.007743 2.848962 3.507250 3.205947 4.061692 17 H 4.925049 2.791202 3.525874 3.328268 4.336204 18 H 4.524360 3.897896 4.447207 4.284981 5.091821 19 O 4.655721 2.264771 3.241957 1.393057 2.081961 20 O 5.233603 1.392747 2.082012 2.265012 3.241526 21 C 5.547592 2.263045 3.209108 2.263318 3.208798 22 H 6.499141 3.064839 3.850104 3.065316 3.849590 23 H 5.837970 2.942910 3.937926 2.943022 3.938012 11 12 13 14 15 11 H 0.000000 12 H 4.889356 0.000000 13 C 2.214499 3.538696 0.000000 14 H 2.487496 4.214569 1.095530 0.000000 15 H 2.573953 4.217854 1.098878 1.748730 0.000000 16 C 3.538753 2.214550 1.558171 2.210958 2.183148 17 H 4.214149 2.487517 2.210999 2.367006 2.909599 18 H 4.218377 2.574337 2.183133 2.908906 2.283793 19 O 3.184503 4.623757 3.083277 2.508133 4.072519 20 O 4.622344 3.186328 3.617160 3.424102 4.672246 21 C 4.284707 4.286353 3.439106 2.834061 4.435891 22 H 5.193832 5.195525 4.507685 3.810919 5.476283 23 H 4.368166 4.369390 3.095491 2.352577 3.939646 16 17 18 19 20 16 C 0.000000 17 H 1.095566 0.000000 18 H 1.098904 1.748697 0.000000 19 O 3.617518 3.424124 4.672347 0.000000 20 O 3.083620 2.507849 4.072880 2.295951 0.000000 21 C 3.439468 2.834110 4.435920 1.424429 1.424520 22 H 4.508007 3.810911 5.476234 2.072150 2.072129 23 H 3.095727 2.352731 3.939310 2.073875 2.073821 21 22 23 21 C 0.000000 22 H 1.098019 0.000000 23 H 1.098646 1.800042 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 -2.109835 -0.702659 -0.727535 2 6 0 -1.195134 -1.364566 0.077227 3 6 0 -1.192992 1.364468 0.079068 4 6 0 -2.109208 0.705096 -0.726367 5 1 0 -2.649554 -1.242264 -1.503385 6 1 0 -2.648455 1.246518 -1.501255 7 6 0 0.758765 -0.693691 -0.971596 8 1 0 0.505597 -1.343099 -1.792942 9 6 0 0.758342 0.695518 -0.969889 10 1 0 0.506981 1.346078 -1.790973 11 1 0 -1.087288 2.444713 -0.010276 12 1 0 -1.089866 -2.444640 -0.014526 13 6 0 -0.792544 0.777715 1.417396 14 1 0 0.180698 1.181554 1.717230 15 1 0 -1.508359 1.140135 2.168257 16 6 0 -0.793037 -0.780456 1.416074 17 1 0 0.180244 -1.185451 1.714347 18 1 0 -1.508304 -1.143658 2.167117 19 8 0 1.815998 1.147893 -0.184188 20 8 0 1.815641 -1.148057 -0.186544 21 6 0 2.404825 -0.000736 0.418250 22 1 0 3.488027 -0.000796 0.238470 23 1 0 2.202074 -0.001918 1.498024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100910 1.0126375 0.9485753 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 650.5177190789 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: "H:\Transition structures\Exercise_2_exo_TS_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001128 0.000009 0.000266 Ang= -0.13 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) = -500.488668834 A.U. after 8 cycles NFock= 8 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 -0.000045239 0.000015096 -0.000013948 2 6 0.000061365 -0.000013077 -0.000011234 3 6 -0.000037699 -0.000015312 0.000010385 4 6 0.000037686 -0.000001273 0.000010466 5 1 -0.000001380 0.000002071 0.000001240 6 1 0.000002069 0.000000693 -0.000002713 7 6 -0.000077737 -0.000024757 0.000030839 8 1 0.000019120 -0.000000507 -0.000017806 9 6 0.000067895 0.000013362 -0.000017217 10 1 -0.000014453 -0.000001001 0.000012193 11 1 0.000010496 -0.000002072 -0.000008225 12 1 -0.000017751 -0.000003160 0.000007439 13 6 -0.000001578 0.000005385 -0.000006697 14 1 0.000014902 0.000003611 -0.000008037 15 1 0.000000678 -0.000000151 0.000001896 16 6 -0.000004758 0.000002634 0.000027992 17 1 0.000000891 -0.000001738 -0.000022112 18 1 0.000005433 0.000002148 0.000000771 19 8 -0.000008494 -0.000019172 0.000013193 20 8 0.000020806 0.000025422 -0.000000926 21 6 -0.000020073 0.000005809 -0.000012472 22 1 0.000000007 0.000005505 -0.000000593 23 1 -0.000012186 0.000000485 0.000005565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077737 RMS 0.000020273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031833 RMS 0.000005901 Search for a saddle point. Step number 7 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 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03898 0.00089 0.00117 0.00219 0.00474 Eigenvalues --- 0.00520 0.01369 0.01408 0.01470 0.01492 Eigenvalues --- 0.01790 0.01988 0.02301 0.02351 0.02527 Eigenvalues --- 0.02899 0.03115 0.03311 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05288 0.05448 0.05457 0.06147 0.06463 Eigenvalues --- 0.08227 0.08331 0.08878 0.09344 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15486 0.16204 Eigenvalues --- 0.16908 0.18905 0.23032 0.23912 0.25531 Eigenvalues --- 0.26020 0.27568 0.28226 0.29803 0.30386 Eigenvalues --- 0.30981 0.32066 0.33292 0.33989 0.35162 Eigenvalues --- 0.35184 0.36042 0.36145 0.38807 0.38923 Eigenvalues --- 0.40741 0.40980 0.43197 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56508 0.56473 -0.17166 0.17132 0.15006 D67 R13 D56 D54 D3 1 -0.14985 -0.13127 -0.11581 0.11536 -0.10622 RFO step: Lambda0=4.202385540D-09 Lambda=-3.26803163D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063537 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62014 0.00003 0.00000 0.00015 0.00015 2.62030 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R4 4.37822 -0.00001 0.00000 -0.00251 -0.00251 4.37571 R5 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R6 2.86303 0.00001 0.00000 0.00014 0.00014 2.86317 R7 2.62049 -0.00002 0.00000 -0.00019 -0.00019 2.62031 R8 4.37320 0.00000 0.00000 0.00284 0.00284 4.37604 R9 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R10 2.86327 -0.00001 0.00000 -0.00011 -0.00011 2.86316 R11 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R12 2.03568 0.00001 0.00000 0.00007 0.00007 2.03575 R13 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R14 2.63191 0.00000 0.00000 0.00029 0.00029 2.63220 R15 2.03581 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R16 2.63250 -0.00001 0.00000 -0.00030 -0.00030 2.63220 R17 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R18 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R19 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R20 4.44573 -0.00001 0.00000 -0.00467 -0.00467 4.44105 R21 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07028 R22 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R23 4.44602 0.00000 0.00000 -0.00463 -0.00463 4.44139 R24 2.69178 -0.00002 0.00000 0.00002 0.00002 2.69180 R25 2.69195 -0.00001 0.00000 -0.00017 -0.00017 2.69179 R26 2.07496 0.00000 0.00000 -0.00004 -0.00004 2.07492 R27 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 A1 2.06759 -0.00001 0.00000 -0.00019 -0.00019 2.06741 A2 2.09930 0.00001 0.00000 0.00009 0.00009 2.09939 A3 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A4 1.72680 0.00000 0.00000 0.00058 0.00058 1.72739 A5 2.08095 0.00000 0.00000 -0.00012 -0.00012 2.08083 A6 2.09896 0.00000 0.00000 -0.00022 -0.00022 2.09874 A7 1.73911 0.00001 0.00000 0.00011 0.00011 1.73922 A8 1.63542 0.00000 0.00000 0.00041 0.00041 1.63583 A9 2.01657 0.00000 0.00000 -0.00014 -0.00014 2.01642 A10 1.72784 0.00000 0.00000 -0.00050 -0.00050 1.72734 A11 2.08073 0.00000 0.00000 0.00008 0.00008 2.08081 A12 2.09846 0.00001 0.00000 0.00034 0.00033 2.09880 A13 1.73929 -0.00001 0.00000 0.00002 0.00002 1.73931 A14 1.63642 0.00000 0.00000 -0.00074 -0.00074 1.63568 A15 2.01631 0.00000 0.00000 0.00012 0.00012 2.01643 A16 2.06721 0.00001 0.00000 0.00021 0.00021 2.06742 A17 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A18 2.09947 -0.00001 0.00000 -0.00009 -0.00009 2.09938 A19 1.54319 0.00001 0.00000 0.00100 0.00100 1.54419 A20 1.86372 0.00001 0.00000 0.00060 0.00060 1.86431 A21 1.86536 0.00001 0.00000 0.00015 0.00015 1.86551 A22 2.21895 0.00000 0.00000 -0.00043 -0.00043 2.21851 A23 1.99484 0.00000 0.00000 -0.00032 -0.00032 1.99452 A24 1.90263 -0.00001 0.00000 -0.00034 -0.00034 1.90229 A25 1.86489 -0.00001 0.00000 -0.00061 -0.00061 1.86428 A26 1.54496 0.00000 0.00000 -0.00081 -0.00081 1.54415 A27 1.86572 0.00000 0.00000 -0.00017 -0.00017 1.86555 A28 2.21806 0.00000 0.00000 0.00048 0.00048 2.21854 A29 1.90202 0.00001 0.00000 0.00026 0.00026 1.90227 A30 1.99426 0.00000 0.00000 0.00027 0.00027 1.99453 A31 1.91111 0.00000 0.00000 -0.00014 -0.00014 1.91097 A32 1.87933 0.00000 0.00000 0.00016 0.00016 1.87950 A33 1.96754 0.00000 0.00000 -0.00003 -0.00003 1.96751 A34 1.84430 0.00000 0.00000 -0.00003 -0.00003 1.84427 A35 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A36 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A37 2.15600 0.00000 0.00000 -0.00019 -0.00019 2.15581 A38 1.96749 0.00000 0.00000 0.00004 0.00004 1.96753 A39 1.91118 0.00000 0.00000 -0.00015 -0.00015 1.91103 A40 1.87946 0.00000 0.00000 -0.00003 -0.00003 1.87944 A41 1.94890 0.00000 0.00000 0.00002 0.00002 1.94891 A42 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A43 1.84418 0.00000 0.00000 0.00010 0.00010 1.84428 A44 2.15609 0.00000 0.00000 -0.00046 -0.00046 2.15563 A45 1.86558 0.00000 0.00000 -0.00012 -0.00012 1.86545 A46 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86545 A47 1.87437 0.00000 0.00000 -0.00005 -0.00005 1.87432 A48 1.91622 0.00000 0.00000 -0.00007 -0.00007 1.91615 A49 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A50 1.91608 0.00000 0.00000 0.00007 0.00007 1.91615 A51 1.91779 0.00000 0.00000 0.00010 0.00010 1.91789 A52 1.92088 0.00000 0.00000 0.00004 0.00004 1.92091 A53 1.05425 0.00000 0.00000 0.00125 0.00125 1.05550 A54 1.82306 0.00000 0.00000 0.00075 0.00075 1.82382 A55 1.82296 0.00000 0.00000 0.00098 0.00098 1.82394 D1 -1.13878 0.00001 0.00000 -0.00008 -0.00008 -1.13887 D2 -2.99580 0.00000 0.00000 -0.00055 -0.00055 -2.99635 D3 0.60027 0.00000 0.00000 0.00070 0.00070 0.60097 D4 1.76035 0.00000 0.00000 -0.00041 -0.00041 1.75993 D5 -0.09667 -0.00001 0.00000 -0.00088 -0.00088 -0.09754 D6 -2.78379 0.00000 0.00000 0.00037 0.00037 -2.78341 D7 0.00076 -0.00001 0.00000 -0.00075 -0.00075 0.00001 D8 2.90043 0.00000 0.00000 -0.00034 -0.00034 2.90009 D9 -2.89962 0.00000 0.00000 -0.00043 -0.00043 -2.90005 D10 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D11 -1.25625 0.00000 0.00000 0.00006 0.00005 -1.25620 D12 0.98645 0.00000 0.00000 0.00008 0.00008 0.98653 D13 3.02076 -0.00001 0.00000 0.00005 0.00005 3.02081 D14 0.87094 0.00000 0.00000 0.00013 0.00013 0.87107 D15 3.11364 0.00000 0.00000 0.00015 0.00015 3.11380 D16 -1.13524 -0.00001 0.00000 0.00012 0.00012 -1.13511 D17 2.90765 0.00000 0.00000 0.00009 0.00009 2.90774 D18 -1.13282 0.00001 0.00000 0.00011 0.00011 -1.13271 D19 0.90148 -0.00001 0.00000 0.00009 0.00009 0.90156 D20 -0.56839 0.00000 0.00000 -0.00099 -0.00099 -0.56937 D21 -2.74930 0.00000 0.00000 -0.00092 -0.00092 -2.75021 D22 1.53673 0.00000 0.00000 -0.00094 -0.00094 1.53579 D23 1.22220 0.00000 0.00000 -0.00010 -0.00010 1.22210 D24 -0.95871 0.00000 0.00000 -0.00003 -0.00003 -0.95874 D25 -2.95587 0.00000 0.00000 -0.00005 -0.00005 -2.95592 D26 3.01171 0.00001 0.00000 0.00021 0.00021 3.01192 D27 0.83080 0.00001 0.00000 0.00028 0.00028 0.83108 D28 -1.16636 0.00001 0.00000 0.00026 0.00026 -1.16610 D29 1.13889 0.00001 0.00000 -0.00013 -0.00013 1.13876 D30 -1.75951 0.00000 0.00000 -0.00055 -0.00055 -1.76006 D31 2.99670 0.00000 0.00000 -0.00039 -0.00039 2.99631 D32 0.09830 0.00000 0.00000 -0.00081 -0.00081 0.09749 D33 -0.60185 0.00000 0.00000 0.00097 0.00097 -0.60089 D34 2.78294 0.00000 0.00000 0.00054 0.00054 2.78348 D35 -0.98661 0.00000 0.00000 0.00014 0.00014 -0.98647 D36 1.25605 0.00000 0.00000 0.00022 0.00022 1.25627 D37 -3.02096 0.00000 0.00000 0.00023 0.00023 -3.02074 D38 -3.11393 0.00000 0.00000 0.00019 0.00019 -3.11374 D39 -0.87127 0.00000 0.00000 0.00027 0.00027 -0.87099 D40 1.13491 0.00000 0.00000 0.00028 0.00028 1.13519 D41 1.13255 0.00001 0.00000 0.00023 0.00023 1.13278 D42 -2.90797 0.00000 0.00000 0.00031 0.00031 -2.90766 D43 -0.90180 0.00000 0.00000 0.00032 0.00032 -0.90148 D44 2.75115 0.00000 0.00000 -0.00130 -0.00130 2.74985 D45 -1.53484 0.00000 0.00000 -0.00132 -0.00132 -1.53616 D46 0.57029 0.00000 0.00000 -0.00124 -0.00124 0.56905 D47 0.95884 0.00000 0.00000 -0.00033 -0.00033 0.95851 D48 2.95604 0.00000 0.00000 -0.00035 -0.00035 2.95569 D49 -1.22202 0.00000 0.00000 -0.00027 -0.00027 -1.22229 D50 -0.83133 0.00000 0.00000 -0.00001 -0.00001 -0.83133 D51 1.16587 0.00000 0.00000 -0.00003 -0.00003 1.16584 D52 -3.01219 0.00001 0.00000 0.00006 0.00006 -3.01214 D53 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D54 -1.76714 0.00001 0.00000 0.00132 0.00132 -1.76582 D55 2.01015 -0.00001 0.00000 -0.00044 -0.00044 2.00970 D56 1.76427 0.00001 0.00000 0.00158 0.00158 1.76584 D57 -0.00291 0.00002 0.00000 0.00295 0.00295 0.00004 D58 -2.50881 0.00001 0.00000 0.00119 0.00119 -2.50762 D59 -2.00935 -0.00001 0.00000 -0.00037 -0.00037 -2.00972 D60 2.50666 0.00000 0.00000 0.00100 0.00100 2.50767 D61 0.00076 -0.00001 0.00000 -0.00076 -0.00076 0.00000 D62 -1.91096 0.00000 0.00000 0.00088 0.00088 -1.91008 D63 2.69592 -0.00001 0.00000 -0.00023 -0.00023 2.69569 D64 0.09736 0.00001 0.00000 0.00149 0.00149 0.09885 D65 1.91100 0.00000 0.00000 -0.00095 -0.00095 1.91005 D66 -0.09858 0.00001 0.00000 -0.00027 -0.00027 -0.09885 D67 -2.69386 0.00000 0.00000 -0.00187 -0.00187 -2.69574 D68 -1.76963 0.00000 0.00000 -0.00181 -0.00181 -1.77145 D69 2.49393 0.00000 0.00000 -0.00192 -0.00192 2.49201 D70 0.42200 0.00000 0.00000 -0.00192 -0.00192 0.42008 D71 -0.00097 0.00000 0.00000 0.00118 0.00118 0.00021 D72 2.15922 0.00000 0.00000 0.00102 0.00102 2.16024 D73 -2.09011 0.00000 0.00000 0.00117 0.00117 -2.08894 D74 -2.16110 0.00000 0.00000 0.00135 0.00135 -2.15975 D75 -0.00091 0.00000 0.00000 0.00119 0.00119 0.00028 D76 2.03295 0.00000 0.00000 0.00134 0.00134 2.03429 D77 2.08806 0.00000 0.00000 0.00136 0.00136 2.08943 D78 -2.03493 0.00000 0.00000 0.00120 0.00120 -2.03373 D79 -0.00107 0.00000 0.00000 0.00135 0.00135 0.00028 D80 -0.45563 0.00000 0.00000 0.00133 0.00133 -0.45430 D81 1.26565 0.00000 0.00000 0.00229 0.00229 1.26794 D82 1.77110 0.00000 0.00000 0.00003 0.00003 1.77113 D83 -0.42054 0.00001 0.00000 0.00009 0.00009 -0.42045 D84 -2.49234 0.00001 0.00000 -0.00002 -0.00002 -2.49236 D85 0.45497 0.00000 0.00000 -0.00052 -0.00052 0.45445 D86 -1.26649 0.00000 0.00000 -0.00109 -0.00109 -1.26757 D87 0.15708 0.00000 0.00000 0.00118 0.00118 0.15827 D88 2.23959 0.00000 0.00000 0.00120 0.00120 2.24079 D89 -1.92847 0.00000 0.00000 0.00114 0.00114 -1.92733 D90 -0.15662 0.00000 0.00000 -0.00165 -0.00165 -0.15826 D91 -2.23922 0.00000 0.00000 -0.00157 -0.00157 -2.24079 D92 1.92906 0.00000 0.00000 -0.00172 -0.00172 1.92733 D93 0.48313 0.00000 0.00000 -0.00079 -0.00079 0.48235 D94 1.57563 0.00000 0.00000 0.00079 0.00080 1.57643 D95 -1.57570 -0.00001 0.00000 -0.00073 -0.00074 -1.57644 D96 -0.48320 0.00000 0.00000 0.00085 0.00085 -0.48235 D97 2.59546 -0.00001 0.00000 -0.00091 -0.00091 2.59455 D98 -2.59523 0.00000 0.00000 0.00067 0.00067 -2.59456 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004146 0.001800 NO RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-1.612988D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.963979 -0.187612 0.045416 2 6 0 -1.021831 -0.849223 0.818264 3 6 0 -1.021116 1.879833 0.820803 4 6 0 -1.963614 1.220142 0.046734 5 1 0 -2.529709 -0.727270 -0.711627 6 1 0 -2.529085 1.761510 -0.709280 7 6 0 0.894213 -0.178909 -0.295796 8 1 0 0.614090 -0.828067 -1.108591 9 6 0 0.894669 1.210311 -0.294534 10 1 0 0.614944 1.861155 -1.106118 11 1 0 -0.918572 2.960063 0.727735 12 1 0 -0.919846 -1.929333 0.723218 13 6 0 -0.574397 1.293052 2.144328 14 1 0 0.408729 1.696913 2.409996 15 1 0 -1.263532 1.655431 2.919780 16 6 0 -0.574964 -0.265124 2.142927 17 1 0 0.407801 -0.670163 2.408147 18 1 0 -1.264580 -0.628387 2.917538 19 8 0 1.978156 1.662579 0.454916 20 8 0 1.977397 -0.633266 0.452829 21 6 0 2.586103 0.513920 1.038018 22 1 0 3.662859 0.513759 0.823084 23 1 0 2.418559 0.512986 2.123836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386602 0.000000 3 C 2.400946 2.729057 0.000000 4 C 1.407755 2.400934 1.386606 0.000000 5 H 1.088299 2.151543 3.379523 2.165176 0.000000 6 H 2.165176 3.379516 2.151540 1.088299 2.488780 7 C 2.878499 2.315528 3.025507 3.200288 3.492400 8 H 2.896265 2.527737 3.705291 3.489197 3.170365 9 C 3.200253 3.025387 2.315700 2.878601 3.956583 10 H 3.489171 3.705189 2.527858 2.896364 4.091993 11 H 3.386192 3.811760 1.089071 2.140841 4.273634 12 H 2.140846 1.089070 3.811761 3.386189 2.468886 13 C 2.920400 2.558903 1.515120 2.516970 4.007671 14 H 3.843490 3.326097 2.145566 3.382356 4.924999 15 H 3.485599 3.278426 2.124812 2.988977 4.524111 16 C 2.516928 1.515122 2.558887 2.920341 3.490428 17 H 3.382410 2.145609 3.326251 3.843584 4.285466 18 H 2.988734 2.124770 3.278222 3.485287 3.844629 19 O 4.373937 3.929515 3.029307 3.987469 5.233836 20 O 3.987359 3.029116 3.929650 4.373968 4.656049 21 C 4.709634 3.863112 3.863280 4.709705 5.547373 22 H 5.723460 4.878941 4.879117 5.723539 6.499492 23 H 4.900746 3.923826 3.923969 4.900802 5.836390 6 7 8 9 10 6 H 0.000000 7 C 3.956660 0.000000 8 H 4.092054 1.077270 0.000000 9 C 3.492553 1.389220 2.212781 0.000000 10 H 3.170540 2.212797 2.689223 1.077271 0.000000 11 H 2.468865 3.766556 4.480075 2.719284 2.631024 12 H 4.273643 2.719042 2.630832 3.766384 4.479939 13 C 3.490464 3.205883 4.061173 2.848341 3.507516 14 H 4.285418 3.328019 4.335684 2.790591 3.525983 15 H 3.844861 4.284926 5.091267 3.897149 4.447341 16 C 4.007608 2.848382 3.507581 3.205923 4.061187 17 H 4.925108 2.790920 3.526321 3.328319 4.335959 18 H 4.523759 3.897170 4.447358 4.284924 5.091192 19 O 4.656217 2.264857 3.241689 1.392898 2.081972 20 O 5.233911 1.392899 2.081967 2.264868 3.241717 21 C 5.547494 2.263087 3.209002 2.263097 3.209024 22 H 6.499631 3.065467 3.850566 3.065475 3.850596 23 H 5.836484 2.942273 3.937400 2.942281 3.937409 11 12 13 14 15 11 H 0.000000 12 H 4.889399 0.000000 13 C 2.214524 3.538736 0.000000 14 H 2.487424 4.214261 1.095546 0.000000 15 H 2.574126 4.218238 1.098886 1.748730 0.000000 16 C 3.538738 2.214522 1.558177 2.211011 2.183153 17 H 4.214451 2.487396 2.211002 2.367077 2.909211 18 H 4.218049 2.574168 2.183148 2.909396 2.283819 19 O 3.185738 4.623011 3.083210 2.507312 4.072363 20 O 4.623226 3.185423 3.617115 3.423588 4.672001 21 C 4.285165 4.284888 3.437984 2.832447 4.434384 22 H 5.194517 5.194214 4.506364 3.808872 5.474383 23 H 4.367348 4.367105 3.093010 2.350104 3.936559 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098887 1.748737 0.000000 19 O 3.617159 3.423859 4.672084 0.000000 20 O 3.083262 2.507641 4.072497 2.295846 0.000000 21 C 3.438034 2.832721 4.434549 1.424439 1.424431 22 H 4.506416 3.809134 5.474568 2.072091 2.072086 23 H 3.093056 2.350281 3.936776 2.073840 2.073833 21 22 23 21 C 0.000000 22 H 1.097998 0.000000 23 H 1.098669 1.800066 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 -2.109589 -0.704002 -0.726617 2 6 0 -1.193934 -1.364522 0.078340 3 6 0 -1.194129 1.364535 0.078138 4 6 0 -2.109694 0.703752 -0.726713 5 1 0 -2.649215 -1.244608 -1.501823 6 1 0 -2.649422 1.244173 -1.501977 7 6 0 0.758509 -0.694681 -0.970924 8 1 0 0.506247 -1.344747 -1.792075 9 6 0 0.758503 0.694540 -0.971054 10 1 0 0.506205 1.344476 -1.792298 11 1 0 -1.088820 2.444706 -0.012501 12 1 0 -1.088466 -2.444693 -0.012107 13 6 0 -0.792276 0.779230 1.416614 14 1 0 0.181175 1.183688 1.714989 15 1 0 -1.507366 1.142155 2.167935 16 6 0 -0.792325 -0.778947 1.416773 17 1 0 0.181024 -1.183390 1.715507 18 1 0 -1.507649 -1.141665 2.167973 19 8 0 1.815872 1.147921 -0.185827 20 8 0 1.815876 -1.147924 -0.185614 21 6 0 2.404086 0.000051 0.418676 22 1 0 3.487498 0.000037 0.240302 23 1 0 2.199895 0.000149 1.498203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100629 1.0127478 0.9486873 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 650.5341554884 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: "H:\Transition structures\Exercise_2_exo_TS_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000522 -0.000040 -0.000123 Ang= 0.06 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) = -500.488668995 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 -0.000003036 0.000000339 -0.000000600 2 6 0.000003501 0.000000174 0.000000334 3 6 -0.000002375 -0.000003980 -0.000001363 4 6 0.000003233 0.000001545 0.000004403 5 1 0.000000651 0.000000321 -0.000000364 6 1 0.000000867 -0.000000121 -0.000000756 7 6 -0.000007288 -0.000003049 0.000000484 8 1 -0.000000614 -0.000000567 -0.000000519 9 6 0.000001154 0.000002227 -0.000001499 10 1 -0.000001200 -0.000000426 0.000000818 11 1 0.000001057 -0.000000276 -0.000001748 12 1 -0.000001106 -0.000000100 -0.000001387 13 6 -0.000000013 0.000001127 -0.000000582 14 1 0.000000615 0.000000996 0.000001956 15 1 -0.000000917 0.000000529 0.000000006 16 6 -0.000000408 -0.000000028 0.000003507 17 1 -0.000000193 -0.000001148 -0.000001898 18 1 0.000001063 -0.000000340 0.000001151 19 8 0.000001316 0.000002356 0.000001670 20 8 0.000002529 -0.000001443 -0.000000884 21 6 0.000001957 0.000000953 -0.000000629 22 1 -0.000000383 0.000000504 -0.000000210 23 1 -0.000000409 0.000000408 -0.000001889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007288 RMS 0.000001778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004223 RMS 0.000000765 Search for a saddle point. Step number 8 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03853 0.00091 0.00104 0.00219 0.00478 Eigenvalues --- 0.00514 0.01369 0.01410 0.01474 0.01492 Eigenvalues --- 0.01786 0.01988 0.02301 0.02350 0.02527 Eigenvalues --- 0.02898 0.03115 0.03309 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04988 0.05274 Eigenvalues --- 0.05289 0.05448 0.05454 0.06142 0.06463 Eigenvalues --- 0.08227 0.08331 0.08880 0.09351 0.11188 Eigenvalues --- 0.11771 0.12156 0.12720 0.15486 0.16207 Eigenvalues --- 0.16908 0.18915 0.23058 0.23912 0.25531 Eigenvalues --- 0.26020 0.27571 0.28225 0.29803 0.30386 Eigenvalues --- 0.30980 0.32067 0.33296 0.33997 0.35162 Eigenvalues --- 0.35184 0.36042 0.36145 0.38807 0.38923 Eigenvalues --- 0.40743 0.40984 0.43196 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56511 0.56507 -0.17111 0.17111 -0.14977 D63 R13 D54 D56 D33 1 0.14972 -0.13089 0.11618 -0.11599 0.10653 RFO step: Lambda0=7.896104950D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007443 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37571 0.00000 0.00000 0.00015 0.00015 4.37587 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R8 4.37604 0.00000 0.00000 -0.00013 -0.00013 4.37590 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R15 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63220 0.00000 0.00000 0.00001 0.00001 2.63221 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R18 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44105 0.00000 0.00000 0.00020 0.00020 4.44125 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44139 0.00000 0.00000 -0.00024 -0.00024 4.44115 R24 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R25 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R26 2.07492 0.00000 0.00000 0.00000 0.00000 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A4 1.72739 0.00000 0.00000 -0.00004 -0.00004 1.72735 A5 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A6 2.09874 0.00000 0.00000 0.00004 0.00004 2.09878 A7 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A8 1.63583 0.00000 0.00000 -0.00005 -0.00005 1.63578 A9 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A10 1.72734 0.00000 0.00000 0.00001 0.00001 1.72735 A11 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A12 2.09880 0.00000 0.00000 -0.00003 -0.00003 2.09877 A13 1.73931 0.00000 0.00000 -0.00006 -0.00006 1.73925 A14 1.63568 0.00000 0.00000 0.00009 0.00009 1.63578 A15 2.01643 0.00000 0.00000 0.00001 0.00001 2.01643 A16 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A20 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86430 A21 1.86551 0.00000 0.00000 0.00005 0.00005 1.86556 A22 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A23 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A25 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A26 1.54415 0.00000 0.00000 -0.00001 -0.00001 1.54414 A27 1.86555 0.00000 0.00000 0.00001 0.00001 1.86556 A28 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A29 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A30 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A31 1.91097 0.00000 0.00000 0.00003 0.00003 1.91100 A32 1.87950 0.00000 0.00000 -0.00004 -0.00004 1.87946 A33 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A34 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A35 1.94893 0.00000 0.00000 0.00000 0.00000 1.94892 A36 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A37 2.15581 0.00000 0.00000 -0.00014 -0.00014 2.15567 A38 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96751 A39 1.91103 0.00000 0.00000 -0.00003 -0.00003 1.91099 A40 1.87944 0.00000 0.00000 0.00004 0.00004 1.87947 A41 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A42 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A43 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A44 2.15563 0.00000 0.00000 0.00008 0.00008 2.15571 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86545 0.00000 0.00000 0.00000 0.00000 1.86545 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A52 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05550 0.00000 0.00000 0.00001 0.00001 1.05552 A54 1.82382 0.00000 0.00000 0.00014 0.00014 1.82395 A55 1.82394 0.00000 0.00000 0.00001 0.00001 1.82395 D1 -1.13887 0.00000 0.00000 0.00004 0.00004 -1.13883 D2 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D3 0.60097 0.00000 0.00000 -0.00004 -0.00004 0.60093 D4 1.75993 0.00000 0.00000 0.00000 0.00000 1.75993 D5 -0.09754 0.00000 0.00000 0.00001 0.00001 -0.09754 D6 -2.78341 0.00000 0.00000 -0.00008 -0.00008 -2.78350 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.90009 0.00000 0.00000 -0.00006 -0.00006 2.90003 D9 -2.90005 0.00000 0.00000 0.00003 0.00003 -2.90002 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -1.25620 0.00000 0.00000 -0.00002 -0.00002 -1.25622 D12 0.98653 0.00000 0.00000 -0.00001 -0.00001 0.98652 D13 3.02081 0.00000 0.00000 0.00000 0.00000 3.02080 D14 0.87107 0.00000 0.00000 -0.00004 -0.00004 0.87103 D15 3.11380 0.00000 0.00000 -0.00004 -0.00004 3.11376 D16 -1.13511 0.00000 0.00000 -0.00003 -0.00003 -1.13514 D17 2.90774 0.00000 0.00000 -0.00003 -0.00003 2.90771 D18 -1.13271 0.00000 0.00000 -0.00003 -0.00003 -1.13274 D19 0.90156 0.00000 0.00000 -0.00002 -0.00002 0.90154 D20 -0.56937 0.00000 0.00000 0.00017 0.00017 -0.56920 D21 -2.75021 0.00000 0.00000 0.00019 0.00019 -2.75003 D22 1.53579 0.00000 0.00000 0.00019 0.00019 1.53598 D23 1.22210 0.00000 0.00000 0.00010 0.00010 1.22220 D24 -0.95874 0.00000 0.00000 0.00012 0.00012 -0.95862 D25 -2.95592 0.00000 0.00000 0.00012 0.00012 -2.95580 D26 3.01192 0.00000 0.00000 0.00009 0.00009 3.01201 D27 0.83108 0.00000 0.00000 0.00011 0.00011 0.83119 D28 -1.16610 0.00000 0.00000 0.00012 0.00012 -1.16599 D29 1.13876 0.00000 0.00000 0.00006 0.00006 1.13882 D30 -1.76006 0.00000 0.00000 0.00011 0.00011 -1.75995 D31 2.99631 0.00000 0.00000 -0.00001 -0.00001 2.99630 D32 0.09749 0.00000 0.00000 0.00005 0.00005 0.09754 D33 -0.60089 0.00000 0.00000 -0.00005 -0.00005 -0.60094 D34 2.78348 0.00000 0.00000 0.00000 0.00000 2.78349 D35 -0.98647 0.00000 0.00000 -0.00003 -0.00003 -0.98650 D36 1.25627 0.00000 0.00000 -0.00004 -0.00004 1.25623 D37 -3.02074 0.00000 0.00000 -0.00005 -0.00005 -3.02079 D38 -3.11374 0.00000 0.00000 -0.00002 -0.00002 -3.11376 D39 -0.87099 0.00000 0.00000 -0.00003 -0.00003 -0.87102 D40 1.13519 0.00000 0.00000 -0.00004 -0.00004 1.13515 D41 1.13278 0.00000 0.00000 -0.00004 -0.00004 1.13275 D42 -2.90766 0.00000 0.00000 -0.00005 -0.00005 -2.90771 D43 -0.90148 0.00000 0.00000 -0.00006 -0.00006 -0.90153 D44 2.74985 0.00000 0.00000 0.00020 0.00020 2.75005 D45 -1.53616 0.00000 0.00000 0.00020 0.00020 -1.53595 D46 0.56905 0.00000 0.00000 0.00018 0.00018 0.56922 D47 0.95851 0.00000 0.00000 0.00014 0.00014 0.95865 D48 2.95569 0.00000 0.00000 0.00014 0.00014 2.95583 D49 -1.22229 0.00000 0.00000 0.00011 0.00011 -1.22218 D50 -0.83133 0.00000 0.00000 0.00016 0.00016 -0.83117 D51 1.16584 0.00000 0.00000 0.00016 0.00016 1.16601 D52 -3.01214 0.00000 0.00000 0.00014 0.00014 -3.01200 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 -1.76582 0.00000 0.00000 0.00002 0.00002 -1.76580 D55 2.00970 0.00000 0.00000 0.00003 0.00003 2.00973 D56 1.76584 0.00000 0.00000 -0.00005 -0.00005 1.76579 D57 0.00004 0.00000 0.00000 -0.00005 -0.00005 0.00000 D58 -2.50762 0.00000 0.00000 -0.00003 -0.00003 -2.50765 D59 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D60 2.50767 0.00000 0.00000 -0.00003 -0.00003 2.50764 D61 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D62 -1.91008 0.00000 0.00000 0.00006 0.00006 -1.91002 D63 2.69569 0.00000 0.00000 0.00009 0.00009 2.69578 D64 0.09885 0.00000 0.00000 0.00006 0.00006 0.09891 D65 1.91005 0.00000 0.00000 -0.00002 -0.00002 1.91003 D66 -0.09885 0.00000 0.00000 -0.00004 -0.00004 -0.09889 D67 -2.69574 0.00000 0.00000 -0.00002 -0.00002 -2.69576 D68 -1.77145 0.00000 0.00000 0.00020 0.00020 -1.77124 D69 2.49201 0.00000 0.00000 0.00023 0.00023 2.49224 D70 0.42008 0.00000 0.00000 0.00023 0.00023 0.42032 D71 0.00021 0.00000 0.00000 -0.00022 -0.00022 -0.00001 D72 2.16024 0.00000 0.00000 -0.00026 -0.00026 2.15998 D73 -2.08894 0.00000 0.00000 -0.00026 -0.00026 -2.08920 D74 -2.15975 0.00000 0.00000 -0.00026 -0.00026 -2.16001 D75 0.00028 0.00000 0.00000 -0.00031 -0.00031 -0.00002 D76 2.03429 0.00000 0.00000 -0.00031 -0.00031 2.03398 D77 2.08943 0.00000 0.00000 -0.00027 -0.00027 2.08916 D78 -2.03373 0.00000 0.00000 -0.00031 -0.00031 -2.03404 D79 0.00028 0.00000 0.00000 -0.00031 -0.00031 -0.00003 D80 -0.45430 0.00000 0.00000 -0.00013 -0.00013 -0.45442 D81 1.26794 0.00000 0.00000 -0.00018 -0.00018 1.26775 D82 1.77113 0.00000 0.00000 0.00012 0.00012 1.77125 D83 -0.42045 0.00000 0.00000 0.00015 0.00015 -0.42030 D84 -2.49236 0.00000 0.00000 0.00014 0.00014 -2.49222 D85 0.45445 0.00000 0.00000 -0.00003 -0.00003 0.45442 D86 -1.26757 0.00000 0.00000 -0.00019 -0.00019 -1.26776 D87 0.15827 0.00000 0.00000 0.00008 0.00008 0.15834 D88 2.24079 0.00000 0.00000 0.00008 0.00008 2.24087 D89 -1.92733 0.00000 0.00000 0.00008 0.00008 -1.92725 D90 -0.15826 0.00000 0.00000 -0.00009 -0.00009 -0.15835 D91 -2.24079 0.00000 0.00000 -0.00009 -0.00009 -2.24088 D92 1.92733 0.00000 0.00000 -0.00010 -0.00010 1.92724 D93 0.48235 0.00000 0.00000 -0.00002 -0.00002 0.48232 D94 1.57643 0.00000 0.00000 0.00001 0.00001 1.57644 D95 -1.57644 0.00000 0.00000 -0.00002 -0.00002 -1.57645 D96 -0.48235 0.00000 0.00000 0.00002 0.00002 -0.48234 D97 2.59455 0.00000 0.00000 -0.00002 -0.00002 2.59453 D98 -2.59456 0.00000 0.00000 0.00002 0.00002 -2.59454 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000397 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.680592D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3155 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3157 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,23) 2.3501 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,23) 2.3503 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4536 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2862 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9719 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2226 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.249 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.65 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7263 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5325 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9692 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2218 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2523 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6553 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7177 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5328 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4543 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7792 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2856 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4755 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8173 -DE/DX = 0.0 ! ! A21 A(2,7,20) 106.8861 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1114 -DE/DX = 0.0 ! ! A23 A(8,7,20) 114.2776 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.9929 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8154 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4735 -DE/DX = 0.0 ! ! A27 A(3,9,19) 106.8882 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.113 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.9922 -DE/DX = 0.0 ! ! A30 A(10,9,19) 114.2781 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4906 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6872 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7301 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6689 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6653 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2794 -DE/DX = 0.0 ! ! A37 A(13,14,23) 123.5189 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.731 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4937 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6838 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6644 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.279 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6694 -DE/DX = 0.0 ! ! A44 A(16,17,23) 123.5086 -DE/DX = 0.0 ! ! A45 A(9,19,21) 106.8827 -DE/DX = 0.0 ! ! A46 A(7,20,21) 106.8824 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3905 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7872 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8871 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7873 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.887 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0602 -DE/DX = 0.0 ! ! A53 A(14,23,17) 60.4759 -DE/DX = 0.0 ! ! A54 A(14,23,21) 104.497 -DE/DX = 0.0 ! ! A55 A(17,23,21) 104.5041 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2523 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.678 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.433 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8368 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5889 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4779 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1631 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1607 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0016 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.975 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5242 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.0795 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9084 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4075 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.0372 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.6014 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.8995 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 51.6558 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6228 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5756 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.9943 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0212 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9316 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3617 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5702 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6174 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8127 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2459 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8441 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6759 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.586 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4283 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4817 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5208 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.979 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.0754 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.404 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9042 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 65.0415 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9038 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.5965 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -51.6508 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5549 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.0153 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.604 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9187 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3485 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0321 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6319 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.7979 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5828 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.001 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1739 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 115.1476 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1753 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0025 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -143.6761 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -115.1485 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 143.6787 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0001 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -109.4395 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 154.4516 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 5.6635 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 109.4379 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -5.6636 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -154.4544 -DE/DX = 0.0 ! ! D68 D(3,13,14,23) -101.4965 -DE/DX = 0.0 ! ! D69 D(15,13,14,23) 142.7815 -DE/DX = 0.0 ! ! D70 D(16,13,14,23) 24.069 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0119 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7724 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.6875 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7443 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0161 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5562 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.7154 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5242 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0159 -DE/DX = 0.0 ! ! D80 D(13,14,23,17) -26.0292 -DE/DX = 0.0 ! ! D81 D(13,14,23,21) 72.6475 -DE/DX = 0.0 ! ! D82 D(2,16,17,23) 101.4783 -DE/DX = 0.0 ! ! D83 D(13,16,17,23) -24.0901 -DE/DX = 0.0 ! ! D84 D(18,16,17,23) -142.8018 -DE/DX = 0.0 ! ! D85 D(16,17,23,14) 26.0381 -DE/DX = 0.0 ! ! D86 D(16,17,23,21) -72.6266 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 9.0679 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) 128.3878 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) -110.428 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -9.0679 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) -128.3876 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) 110.4281 -DE/DX = 0.0 ! ! D93 D(19,21,23,14) 27.6364 -DE/DX = 0.0 ! ! D94 D(19,21,23,17) 90.3227 -DE/DX = 0.0 ! ! D95 D(20,21,23,14) -90.3231 -DE/DX = 0.0 ! ! D96 D(20,21,23,17) -27.6369 -DE/DX = 0.0 ! ! D97 D(22,21,23,14) 148.6566 -DE/DX = 0.0 ! ! D98 D(22,21,23,17) -148.6572 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.963979 -0.187612 0.045416 2 6 0 -1.021831 -0.849223 0.818264 3 6 0 -1.021116 1.879833 0.820803 4 6 0 -1.963614 1.220142 0.046734 5 1 0 -2.529709 -0.727270 -0.711627 6 1 0 -2.529085 1.761510 -0.709280 7 6 0 0.894213 -0.178909 -0.295796 8 1 0 0.614090 -0.828067 -1.108591 9 6 0 0.894669 1.210311 -0.294534 10 1 0 0.614944 1.861155 -1.106118 11 1 0 -0.918572 2.960063 0.727735 12 1 0 -0.919846 -1.929333 0.723218 13 6 0 -0.574397 1.293052 2.144328 14 1 0 0.408729 1.696913 2.409996 15 1 0 -1.263532 1.655431 2.919780 16 6 0 -0.574964 -0.265124 2.142927 17 1 0 0.407801 -0.670163 2.408147 18 1 0 -1.264580 -0.628387 2.917538 19 8 0 1.978156 1.662579 0.454916 20 8 0 1.977397 -0.633266 0.452829 21 6 0 2.586103 0.513920 1.038018 22 1 0 3.662859 0.513759 0.823084 23 1 0 2.418559 0.512986 2.123836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386602 0.000000 3 C 2.400946 2.729057 0.000000 4 C 1.407755 2.400934 1.386606 0.000000 5 H 1.088299 2.151543 3.379523 2.165176 0.000000 6 H 2.165176 3.379516 2.151540 1.088299 2.488780 7 C 2.878499 2.315528 3.025507 3.200288 3.492400 8 H 2.896265 2.527737 3.705291 3.489197 3.170365 9 C 3.200253 3.025387 2.315700 2.878601 3.956583 10 H 3.489171 3.705189 2.527858 2.896364 4.091993 11 H 3.386192 3.811760 1.089071 2.140841 4.273634 12 H 2.140846 1.089070 3.811761 3.386189 2.468886 13 C 2.920400 2.558903 1.515120 2.516970 4.007671 14 H 3.843490 3.326097 2.145566 3.382356 4.924999 15 H 3.485599 3.278426 2.124812 2.988977 4.524111 16 C 2.516928 1.515122 2.558887 2.920341 3.490428 17 H 3.382410 2.145609 3.326251 3.843584 4.285466 18 H 2.988734 2.124770 3.278222 3.485287 3.844629 19 O 4.373937 3.929515 3.029307 3.987469 5.233836 20 O 3.987359 3.029116 3.929650 4.373968 4.656049 21 C 4.709634 3.863112 3.863280 4.709705 5.547373 22 H 5.723460 4.878941 4.879117 5.723539 6.499492 23 H 4.900746 3.923826 3.923969 4.900802 5.836390 6 7 8 9 10 6 H 0.000000 7 C 3.956660 0.000000 8 H 4.092054 1.077270 0.000000 9 C 3.492553 1.389220 2.212781 0.000000 10 H 3.170540 2.212797 2.689223 1.077271 0.000000 11 H 2.468865 3.766556 4.480075 2.719284 2.631024 12 H 4.273643 2.719042 2.630832 3.766384 4.479939 13 C 3.490464 3.205883 4.061173 2.848341 3.507516 14 H 4.285418 3.328019 4.335684 2.790591 3.525983 15 H 3.844861 4.284926 5.091267 3.897149 4.447341 16 C 4.007608 2.848382 3.507581 3.205923 4.061187 17 H 4.925108 2.790920 3.526321 3.328319 4.335959 18 H 4.523759 3.897170 4.447358 4.284924 5.091192 19 O 4.656217 2.264857 3.241689 1.392898 2.081972 20 O 5.233911 1.392899 2.081967 2.264868 3.241717 21 C 5.547494 2.263087 3.209002 2.263097 3.209024 22 H 6.499631 3.065467 3.850566 3.065475 3.850596 23 H 5.836484 2.942273 3.937400 2.942281 3.937409 11 12 13 14 15 11 H 0.000000 12 H 4.889399 0.000000 13 C 2.214524 3.538736 0.000000 14 H 2.487424 4.214261 1.095546 0.000000 15 H 2.574126 4.218238 1.098886 1.748730 0.000000 16 C 3.538738 2.214522 1.558177 2.211011 2.183153 17 H 4.214451 2.487396 2.211002 2.367077 2.909211 18 H 4.218049 2.574168 2.183148 2.909396 2.283819 19 O 3.185738 4.623011 3.083210 2.507312 4.072363 20 O 4.623226 3.185423 3.617115 3.423588 4.672001 21 C 4.285165 4.284888 3.437984 2.832447 4.434384 22 H 5.194517 5.194214 4.506364 3.808872 5.474383 23 H 4.367348 4.367105 3.093010 2.350104 3.936559 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098887 1.748737 0.000000 19 O 3.617159 3.423859 4.672084 0.000000 20 O 3.083262 2.507641 4.072497 2.295846 0.000000 21 C 3.438034 2.832721 4.434549 1.424439 1.424431 22 H 4.506416 3.809134 5.474568 2.072091 2.072086 23 H 3.093056 2.350281 3.936776 2.073840 2.073833 21 22 23 21 C 0.000000 22 H 1.097998 0.000000 23 H 1.098669 1.800066 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 -2.109589 -0.704002 -0.726617 2 6 0 -1.193934 -1.364522 0.078340 3 6 0 -1.194129 1.364535 0.078138 4 6 0 -2.109694 0.703752 -0.726713 5 1 0 -2.649215 -1.244608 -1.501823 6 1 0 -2.649422 1.244173 -1.501977 7 6 0 0.758509 -0.694681 -0.970924 8 1 0 0.506247 -1.344747 -1.792075 9 6 0 0.758503 0.694540 -0.971054 10 1 0 0.506205 1.344476 -1.792298 11 1 0 -1.088820 2.444706 -0.012501 12 1 0 -1.088466 -2.444693 -0.012107 13 6 0 -0.792276 0.779230 1.416614 14 1 0 0.181175 1.183688 1.714989 15 1 0 -1.507366 1.142155 2.167935 16 6 0 -0.792325 -0.778947 1.416773 17 1 0 0.181024 -1.183390 1.715507 18 1 0 -1.507649 -1.141665 2.167973 19 8 0 1.815872 1.147921 -0.185827 20 8 0 1.815876 -1.147924 -0.185614 21 6 0 2.404086 0.000051 0.418676 22 1 0 3.487498 0.000037 0.240302 23 1 0 2.199895 0.000149 1.498203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100629 1.0127478 0.9486873 ********************************************************************** 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39833 1.42705 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16020 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27990 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00086 -0.00080 0.00019 0.00040 0.00110 7 3PX 0.00035 -0.00030 0.00024 -0.00002 0.00054 8 3PY 0.00027 0.00003 0.00025 -0.00017 0.00035 9 3PZ 0.00024 -0.00014 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 16 2 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00010 -0.00011 0.00012 -0.00041 0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00085 0.00077 -0.00079 0.00149 -0.00368 22 3PX -0.00005 -0.00012 -0.00019 0.00090 -0.00076 23 3PY -0.00040 0.00028 -0.00067 0.00037 -0.00137 24 3PZ -0.00009 -0.00022 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00022 32 2S -0.00015 -0.00004 0.00012 -0.00041 -0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00114 0.00013 -0.00079 0.00147 0.00369 37 3PX -0.00003 -0.00013 -0.00019 0.00090 0.00076 38 3PY -0.00049 0.00000 0.00067 -0.00036 -0.00137 39 3PZ -0.00006 -0.00023 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 41 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 47 2S 0.00011 0.00003 -0.00007 -0.00010 -0.00006 48 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 49 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 50 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 51 3S -0.00116 -0.00015 0.00019 0.00041 -0.00110 52 3PX -0.00046 -0.00004 0.00024 -0.00002 -0.00054 53 3PY 0.00020 -0.00018 -0.00025 0.00017 0.00035 54 3PZ -0.00028 0.00003 0.00019 -0.00007 -0.00057 55 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 56 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 58 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 59 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 60 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 61 5 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 62 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 64 2S -0.00009 0.00004 0.00012 -0.00020 -0.00028 65 7 C 1S -0.00001 0.00001 -0.00012 0.70355 -0.70086 66 2S -0.00009 0.00030 -0.00038 0.03468 -0.03553 67 2PX -0.00016 0.00021 0.00006 0.00041 -0.00036 68 2PY 0.00005 -0.00014 -0.00014 -0.00024 -0.00010 69 2PZ -0.00012 0.00017 0.00002 0.00060 -0.00067 70 3S 0.00127 -0.00187 0.00089 -0.00720 0.01898 71 3PX 0.00082 -0.00074 0.00066 0.00005 0.00024 72 3PY -0.00024 0.00059 0.00057 0.00046 0.00480 73 3PZ 0.00078 -0.00058 0.00080 -0.00081 0.00264 74 4XX -0.00009 0.00009 0.00007 -0.00640 0.00610 75 4YY -0.00014 0.00004 -0.00003 -0.00646 0.00588 76 4ZZ -0.00006 0.00003 -0.00003 -0.00636 0.00603 77 4XY 0.00001 -0.00008 0.00004 -0.00009 -0.00002 78 4XZ -0.00005 0.00005 0.00018 0.00019 -0.00019 79 4YZ 0.00001 -0.00007 0.00000 0.00007 -0.00001 80 8 H 1S 0.00000 0.00012 0.00006 -0.00026 0.00012 81 2S 0.00009 0.00008 0.00039 0.00140 -0.00070 82 9 C 1S 0.00001 0.00000 -0.00012 0.70051 0.70388 83 2S 0.00024 0.00019 -0.00038 0.03452 0.03568 84 2PX 0.00025 0.00008 0.00006 0.00041 0.00036 85 2PY 0.00012 0.00009 0.00014 0.00024 -0.00010 86 2PZ 0.00020 0.00007 0.00002 0.00060 0.00067 87 3S -0.00212 -0.00078 0.00089 -0.00712 -0.01901 88 3PX -0.00110 -0.00012 0.00066 0.00005 -0.00024 89 3PY -0.00054 -0.00034 -0.00057 -0.00048 0.00480 90 3PZ -0.00097 -0.00002 0.00080 -0.00080 -0.00265 91 4XX 0.00012 0.00002 0.00007 -0.00638 -0.00613 92 4YY 0.00014 -0.00005 -0.00003 -0.00644 -0.00591 93 4ZZ 0.00007 -0.00001 -0.00003 -0.00633 -0.00606 94 4XY 0.00006 0.00006 -0.00004 0.00009 -0.00002 95 4XZ 0.00007 0.00002 0.00018 0.00019 0.00019 96 4YZ 0.00005 0.00006 0.00000 -0.00007 -0.00001 97 10 H 1S 0.00007 0.00010 0.00006 -0.00026 -0.00012 98 2S -0.00002 0.00012 0.00039 0.00139 0.00070 99 11 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 100 2S 0.00010 -0.00001 -0.00025 -0.00007 0.00001 101 12 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 102 2S -0.00009 0.00005 -0.00025 -0.00007 -0.00001 103 13 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 104 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 105 2PX 0.00003 -0.00001 -0.00006 -0.00013 -0.00015 106 2PY -0.00001 0.00001 0.00004 0.00004 -0.00001 107 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 108 3S -0.00025 0.00043 0.00051 -0.00023 0.00029 109 3PX 0.00007 0.00010 0.00002 0.00054 0.00141 110 3PY 0.00020 0.00002 0.00001 -0.00019 -0.00084 111 3PZ 0.00046 -0.00006 -0.00041 -0.00027 -0.00057 112 4XX 0.00002 -0.00001 -0.00003 -0.00006 -0.00011 113 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 114 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 115 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 116 4XZ -0.00003 0.00000 0.00003 0.00001 0.00003 117 4YZ -0.00001 0.00001 -0.00001 -0.00004 0.00003 118 14 H 1S 0.00010 0.00001 -0.00007 -0.00004 -0.00018 119 2S -0.00039 -0.00021 0.00010 -0.00027 -0.00023 120 15 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 121 2S -0.00012 0.00001 0.00012 0.00049 0.00083 122 16 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 123 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 124 2PX -0.00003 0.00001 -0.00006 -0.00013 0.00015 125 2PY -0.00001 0.00000 -0.00004 -0.00004 -0.00001 126 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 127 3S 0.00045 0.00020 0.00051 -0.00023 -0.00029 128 3PX 0.00000 0.00012 0.00002 0.00054 -0.00141 129 3PY 0.00015 -0.00013 -0.00001 0.00019 -0.00084 130 3PZ -0.00040 0.00022 -0.00041 -0.00027 0.00056 131 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 132 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 133 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 134 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 135 4XZ 0.00002 -0.00002 0.00003 0.00001 -0.00003 136 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 137 17 H 1S -0.00007 0.00007 -0.00007 -0.00004 0.00018 138 2S 0.00019 -0.00040 0.00010 -0.00027 0.00023 139 18 H 1S 0.00002 -0.00003 0.00001 0.00005 -0.00013 140 2S 0.00010 -0.00007 0.00012 0.00049 -0.00082 141 19 O 1S 0.88272 0.45417 -0.00007 -0.00003 -0.00014 142 2S 0.02285 0.01183 0.00001 0.00009 -0.00035 143 2PX -0.00023 -0.00012 -0.00009 0.00008 0.00006 144 2PY -0.00079 -0.00038 0.00000 -0.00004 0.00003 145 2PZ -0.00009 -0.00003 -0.00006 0.00006 0.00002 146 3S 0.01182 0.00587 0.00114 0.00000 0.00352 147 3PX -0.00036 -0.00007 0.00053 -0.00028 -0.00045 148 3PY -0.00029 -0.00026 0.00039 0.00072 -0.00031 149 3PZ -0.00013 -0.00007 0.00039 -0.00014 0.00008 150 4XX -0.00732 -0.00374 -0.00010 -0.00015 -0.00038 151 4YY -0.00736 -0.00383 -0.00050 -0.00004 -0.00038 152 4ZZ -0.00732 -0.00375 -0.00002 -0.00008 -0.00034 153 4XY 0.00001 0.00000 0.00016 -0.00009 -0.00017 154 4XZ -0.00003 -0.00004 -0.00020 -0.00032 -0.00037 155 4YZ 0.00002 0.00001 0.00020 -0.00004 -0.00013 156 20 O 1S -0.45416 0.88272 -0.00007 -0.00003 0.00014 157 2S -0.01171 0.02291 0.00001 0.00009 0.00035 158 2PX 0.00012 -0.00023 -0.00009 0.00008 -0.00006 159 2PY -0.00042 0.00077 0.00000 0.00004 0.00003 160 2PZ 0.00006 -0.00008 -0.00006 0.00006 -0.00002 161 3S -0.00621 0.01165 0.00114 0.00001 -0.00352 162 3PX 0.00026 -0.00027 0.00053 -0.00028 0.00045 163 3PY -0.00009 0.00038 -0.00039 -0.00072 -0.00031 164 3PZ 0.00007 -0.00013 0.00039 -0.00014 -0.00008 165 4XX 0.00378 -0.00730 -0.00010 -0.00015 0.00038 166 4YY 0.00376 -0.00740 -0.00050 -0.00004 0.00038 167 4ZZ 0.00378 -0.00731 -0.00002 -0.00008 0.00034 168 4XY 0.00001 -0.00001 -0.00016 0.00009 -0.00017 169 4XZ 0.00000 -0.00005 -0.00020 -0.00032 0.00037 170 4YZ 0.00001 -0.00002 -0.00020 0.00004 -0.00013 171 21 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 172 2S 0.00011 0.00033 0.04864 -0.00058 0.00000 173 2PX -0.00005 -0.00015 -0.00077 -0.00008 0.00000 174 2PY 0.00040 -0.00013 0.00000 0.00000 -0.00008 175 2PZ -0.00006 -0.00020 -0.00067 -0.00010 0.00000 176 3S -0.00087 -0.00272 -0.01350 0.00274 0.00001 177 3PX 0.00013 0.00041 0.00060 -0.00136 0.00000 178 3PY -0.00108 0.00035 0.00000 0.00000 -0.00025 179 3PZ 0.00018 0.00055 -0.00001 -0.00099 0.00000 180 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 181 4YY 0.00012 0.00037 -0.00875 0.00003 0.00000 182 4ZZ 0.00003 0.00010 -0.00878 0.00002 0.00000 183 4XY -0.00013 0.00004 0.00000 0.00000 -0.00002 184 4XZ 0.00003 0.00009 0.00006 0.00025 0.00000 185 4YZ -0.00016 0.00005 0.00000 0.00000 -0.00003 186 22 H 1S 0.00005 0.00017 -0.00018 -0.00007 0.00000 187 2S 0.00004 0.00013 0.00240 0.00015 0.00000 188 23 H 1S 0.00003 0.00011 -0.00007 -0.00013 0.00000 189 2S 0.00005 0.00016 0.00276 -0.00005 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 1 1 C 1S 0.01205 0.01181 -0.00068 0.00056 0.69934 2 2S 0.00009 0.00019 -0.00022 0.00022 0.03473 3 2PX 0.00000 -0.00013 -0.00005 0.00008 0.00024 4 2PY 0.00015 0.00006 -0.00007 -0.00004 -0.00014 5 2PZ -0.00013 -0.00016 -0.00011 0.00007 -0.00002 6 3S 0.01081 0.00299 0.00053 -0.00042 -0.00756 7 3PX 0.00404 0.00109 0.00034 -0.00050 -0.00091 8 3PY 0.00106 -0.00045 -0.00003 0.00006 0.00068 9 3PZ 0.00433 0.00099 0.00033 -0.00030 -0.00041 10 4XX -0.00023 -0.00022 -0.00007 0.00004 -0.00669 11 4YY -0.00031 -0.00021 -0.00002 0.00003 -0.00674 12 4ZZ -0.00025 -0.00026 -0.00004 0.00003 -0.00663 13 4XY 0.00010 0.00012 -0.00007 0.00002 0.00000 14 4XZ -0.00004 -0.00003 0.00005 -0.00004 0.00011 15 4YZ 0.00009 0.00009 0.00000 -0.00005 0.00001 16 2 C 1S 0.71905 0.68465 -0.01405 0.01376 -0.01231 17 2S 0.03734 0.03425 -0.00083 0.00072 -0.00083 18 2PX 0.00031 0.00010 -0.00001 -0.00004 0.00019 19 2PY 0.00053 0.00010 -0.00005 -0.00002 -0.00009 20 2PZ 0.00005 -0.00001 -0.00012 -0.00008 0.00010 21 3S -0.02238 -0.01200 0.00288 -0.00390 0.00249 22 3PX 0.00038 -0.00020 0.00061 -0.00047 -0.00092 23 3PY -0.00669 -0.00096 0.00039 -0.00097 0.00060 24 3PZ -0.00040 -0.00004 0.00168 -0.00177 -0.00083 25 4XX -0.00612 -0.00626 -0.00001 -0.00007 -0.00002 26 4YY -0.00600 -0.00606 0.00008 -0.00004 0.00009 27 4ZZ -0.00616 -0.00619 -0.00013 0.00010 0.00000 28 4XY -0.00004 -0.00009 -0.00003 0.00006 0.00003 29 4XZ 0.00004 0.00016 -0.00004 0.00002 -0.00008 30 4YZ -0.00003 -0.00003 -0.00006 0.00003 0.00001 31 3 C 1S -0.68496 0.71875 -0.01392 -0.01389 -0.01239 32 2S -0.03563 0.03602 -0.00083 -0.00073 -0.00084 33 2PX -0.00031 0.00012 -0.00001 0.00004 0.00019 34 2PY 0.00052 -0.00013 0.00005 -0.00002 0.00009 35 2PZ -0.00005 -0.00001 -0.00012 0.00008 0.00010 36 3S 0.02177 -0.01307 0.00284 0.00392 0.00252 37 3PX -0.00038 -0.00018 0.00061 0.00048 -0.00093 38 3PY -0.00663 0.00128 -0.00038 -0.00097 -0.00061 39 3PZ 0.00040 -0.00006 0.00167 0.00179 -0.00083 40 4XX 0.00581 -0.00655 -0.00001 0.00007 -0.00002 41 4YY 0.00570 -0.00635 0.00008 0.00004 0.00009 42 4ZZ 0.00585 -0.00648 -0.00013 -0.00010 0.00000 43 4XY -0.00004 0.00010 0.00003 0.00007 -0.00003 44 4XZ -0.00004 0.00016 -0.00004 -0.00002 -0.00008 45 4YZ -0.00003 0.00004 0.00006 0.00003 -0.00001 46 4 C 1S -0.01147 0.01238 -0.00068 -0.00057 0.70425 47 2S -0.00008 0.00020 -0.00022 -0.00022 0.03497 48 2PX -0.00001 -0.00013 -0.00005 -0.00008 0.00024 49 2PY 0.00014 -0.00007 0.00007 -0.00004 0.00013 50 2PZ 0.00012 -0.00016 -0.00010 -0.00007 -0.00002 51 3S -0.01065 0.00351 0.00052 0.00042 -0.00768 52 3PX -0.00399 0.00128 0.00034 0.00050 -0.00093 53 3PY 0.00108 0.00040 0.00003 0.00006 -0.00066 54 3PZ -0.00428 0.00120 0.00032 0.00030 -0.00042 55 4XX 0.00021 -0.00024 -0.00007 -0.00004 -0.00674 56 4YY 0.00030 -0.00022 -0.00002 -0.00003 -0.00679 57 4ZZ 0.00024 -0.00027 -0.00004 -0.00003 -0.00667 58 4XY 0.00010 -0.00013 0.00007 0.00002 0.00001 59 4XZ 0.00004 -0.00003 0.00005 0.00004 0.00011 60 4YZ 0.00009 -0.00009 0.00000 -0.00005 -0.00001 61 5 H 1S 0.00006 -0.00007 0.00001 -0.00001 -0.00031 62 2S 0.00114 0.00027 0.00026 -0.00024 0.00134 63 6 H 1S -0.00007 -0.00007 0.00001 0.00001 -0.00031 64 2S -0.00113 0.00033 0.00026 0.00024 0.00135 65 7 C 1S -0.00020 -0.00010 0.00002 0.00002 0.00002 66 2S -0.00129 -0.00055 -0.00014 0.00039 -0.00005 67 2PX 0.00020 0.00009 0.00004 -0.00004 0.00014 68 2PY 0.00009 -0.00005 -0.00016 -0.00001 0.00000 69 2PZ -0.00006 -0.00003 -0.00016 0.00021 -0.00001 70 3S 0.00930 0.00223 0.00026 -0.00368 -0.00014 71 3PX -0.00092 -0.00050 0.00034 -0.00111 -0.00080 72 3PY 0.00196 -0.00063 0.00050 -0.00201 0.00015 73 3PZ 0.00319 0.00059 0.00082 -0.00242 -0.00038 74 4XX -0.00005 -0.00003 -0.00012 0.00011 -0.00014 75 4YY -0.00026 -0.00015 -0.00008 0.00005 -0.00006 76 4ZZ -0.00024 -0.00015 -0.00009 0.00012 -0.00013 77 4XY -0.00005 0.00007 -0.00002 0.00005 0.00006 78 4XZ -0.00003 -0.00007 0.00005 -0.00009 -0.00008 79 4YZ 0.00004 -0.00006 -0.00005 -0.00004 0.00006 80 8 H 1S -0.00022 -0.00014 0.00008 -0.00014 -0.00011 81 2S 0.00039 -0.00029 0.00058 -0.00118 -0.00007 82 9 C 1S 0.00019 -0.00011 0.00002 -0.00002 0.00002 83 2S 0.00126 -0.00061 -0.00013 -0.00039 -0.00005 84 2PX -0.00020 0.00010 0.00004 0.00004 0.00015 85 2PY 0.00009 0.00004 0.00016 -0.00001 0.00000 86 2PZ 0.00006 -0.00003 -0.00015 -0.00021 0.00000 87 3S -0.00918 0.00268 0.00022 0.00368 -0.00014 88 3PX 0.00089 -0.00054 0.00033 0.00112 -0.00081 89 3PY 0.00199 0.00053 -0.00048 -0.00201 -0.00015 90 3PZ -0.00315 0.00074 0.00079 0.00243 -0.00039 91 4XX 0.00005 -0.00003 -0.00012 -0.00011 -0.00014 92 4YY 0.00025 -0.00017 -0.00008 -0.00005 -0.00006 93 4ZZ 0.00023 -0.00016 -0.00008 -0.00012 -0.00013 94 4XY -0.00005 -0.00007 0.00002 0.00005 -0.00006 95 4XZ 0.00003 -0.00007 0.00005 0.00009 -0.00008 96 4YZ 0.00004 0.00005 0.00006 -0.00004 -0.00006 97 10 H 1S 0.00022 -0.00015 0.00008 0.00014 -0.00011 98 2S -0.00040 -0.00027 0.00057 0.00118 -0.00007 99 11 H 1S 0.00020 -0.00012 -0.00011 -0.00006 -0.00004 100 2S -0.00021 0.00169 -0.00002 -0.00006 0.00009 101 12 H 1S -0.00021 -0.00011 -0.00011 0.00006 -0.00004 102 2S 0.00029 0.00168 -0.00002 0.00006 0.00009 103 13 C 1S -0.01334 0.01417 0.69867 0.70552 0.00037 104 2S -0.00033 0.00051 0.03513 0.03619 -0.00015 105 2PX -0.00010 0.00004 0.00001 0.00002 0.00010 106 2PY 0.00007 -0.00001 0.00003 -0.00003 0.00004 107 2PZ 0.00022 0.00005 -0.00014 -0.00020 0.00004 108 3S -0.00748 0.00296 -0.01059 -0.01978 0.00034 109 3PX 0.00212 -0.00044 -0.00002 0.00000 -0.00037 110 3PY 0.00038 0.00040 -0.00122 0.00267 0.00002 111 3PZ 0.00299 -0.00135 0.00085 0.00192 -0.00019 112 4XX 0.00015 -0.00024 -0.00625 -0.00604 -0.00007 113 4YY 0.00021 -0.00025 -0.00661 -0.00600 -0.00005 114 4ZZ 0.00018 -0.00033 -0.00634 -0.00614 0.00000 115 4XY -0.00005 0.00003 0.00000 0.00000 -0.00001 116 4XZ 0.00007 -0.00006 -0.00003 -0.00004 0.00004 117 4YZ -0.00015 0.00017 0.00006 -0.00005 -0.00002 118 14 H 1S 0.00012 -0.00010 -0.00010 0.00031 0.00001 119 2S -0.00059 0.00012 0.00219 0.00212 0.00031 120 15 H 1S 0.00039 -0.00013 -0.00009 0.00020 -0.00005 121 2S 0.00014 0.00014 0.00177 0.00178 -0.00014 122 16 C 1S 0.01401 0.01350 0.70527 -0.69892 0.00037 123 2S 0.00035 0.00050 0.03547 -0.03586 -0.00015 124 2PX 0.00010 0.00003 0.00001 -0.00002 0.00010 125 2PY 0.00007 0.00001 -0.00003 -0.00003 -0.00004 126 2PZ -0.00022 0.00006 -0.00014 0.00020 0.00004 127 3S 0.00761 0.00259 -0.01077 0.01968 0.00035 128 3PX -0.00214 -0.00033 -0.00002 0.00000 -0.00037 129 3PY 0.00036 -0.00042 0.00119 0.00268 -0.00002 130 3PZ -0.00306 -0.00120 0.00087 -0.00191 -0.00019 131 4XX -0.00016 -0.00023 -0.00630 0.00598 -0.00007 132 4YY -0.00022 -0.00024 -0.00666 0.00594 -0.00005 133 4ZZ -0.00020 -0.00032 -0.00640 0.00608 0.00000 134 4XY -0.00005 -0.00003 0.00000 0.00000 0.00001 135 4XZ -0.00007 -0.00006 -0.00003 0.00004 0.00004 136 4YZ -0.00016 -0.00016 -0.00005 -0.00005 0.00002 137 17 H 1S -0.00013 -0.00009 -0.00010 -0.00031 0.00001 138 2S 0.00060 0.00009 0.00221 -0.00210 0.00030 139 18 H 1S -0.00040 -0.00011 -0.00009 -0.00020 -0.00005 140 2S -0.00013 0.00014 0.00178 -0.00177 -0.00013 141 19 O 1S -0.00010 0.00003 0.00006 0.00003 -0.00004 142 2S -0.00050 0.00015 0.00028 0.00016 -0.00019 143 2PX 0.00007 -0.00004 -0.00001 0.00002 0.00000 144 2PY 0.00003 0.00000 -0.00002 0.00003 0.00001 145 2PZ -0.00002 -0.00002 0.00002 0.00000 0.00003 146 3S 0.00306 -0.00082 -0.00149 -0.00147 0.00103 147 3PX -0.00129 0.00051 0.00023 0.00053 -0.00029 148 3PY -0.00048 -0.00008 0.00044 0.00020 -0.00015 149 3PZ -0.00021 0.00027 -0.00015 0.00022 -0.00032 150 4XX -0.00012 0.00003 0.00016 -0.00001 -0.00008 151 4YY -0.00031 0.00011 0.00011 0.00007 -0.00011 152 4ZZ -0.00035 0.00014 0.00019 0.00006 -0.00009 153 4XY 0.00006 -0.00001 -0.00004 -0.00004 0.00004 154 4XZ 0.00002 -0.00002 0.00000 0.00002 0.00006 155 4YZ 0.00000 0.00001 0.00001 -0.00004 0.00004 156 20 O 1S 0.00010 0.00003 0.00006 -0.00003 -0.00004 157 2S 0.00051 0.00013 0.00028 -0.00016 -0.00019 158 2PX -0.00008 -0.00004 -0.00001 -0.00002 0.00000 159 2PY 0.00003 0.00000 0.00002 0.00003 -0.00001 160 2PZ 0.00002 -0.00003 0.00002 0.00001 0.00003 161 3S -0.00310 -0.00067 -0.00150 0.00145 0.00102 162 3PX 0.00132 0.00045 0.00023 -0.00052 -0.00029 163 3PY -0.00048 0.00011 -0.00044 0.00020 0.00015 164 3PZ 0.00022 0.00026 -0.00014 -0.00022 -0.00032 165 4XX 0.00012 0.00002 0.00016 0.00001 -0.00008 166 4YY 0.00031 0.00009 0.00011 -0.00007 -0.00011 167 4ZZ 0.00036 0.00012 0.00019 -0.00006 -0.00009 168 4XY 0.00006 0.00001 0.00004 -0.00004 -0.00004 169 4XZ -0.00002 -0.00002 0.00000 -0.00002 0.00005 170 4YZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 171 21 C 1S 0.00000 0.00002 0.00000 0.00000 -0.00001 172 2S 0.00000 0.00018 -0.00003 0.00000 -0.00008 173 2PX 0.00000 -0.00011 0.00002 0.00000 0.00000 174 2PY -0.00012 0.00000 0.00000 0.00002 0.00000 175 2PZ 0.00000 0.00006 -0.00010 0.00000 0.00003 176 3S -0.00002 -0.00087 0.00104 0.00000 0.00030 177 3PX 0.00002 0.00065 -0.00041 0.00000 0.00000 178 3PY 0.00024 -0.00001 0.00000 -0.00026 0.00000 179 3PZ 0.00000 -0.00018 0.00032 0.00000 -0.00006 180 4XX 0.00000 0.00007 -0.00007 0.00000 -0.00002 181 4YY 0.00000 0.00001 0.00003 0.00000 0.00001 182 4ZZ 0.00000 0.00006 -0.00001 0.00000 -0.00004 183 4XY 0.00005 0.00000 0.00000 0.00003 0.00000 184 4XZ 0.00000 -0.00003 0.00001 0.00000 0.00000 185 4YZ -0.00004 0.00000 0.00000 0.00002 0.00000 186 22 H 1S 0.00000 -0.00002 -0.00002 0.00000 -0.00001 187 2S -0.00001 -0.00026 0.00013 0.00000 -0.00005 188 23 H 1S 0.00000 0.00009 -0.00004 0.00000 0.00001 189 2S 0.00001 0.00032 -0.00076 0.00000 -0.00006 11 12 13 14 15 O O O O O Eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 1 1 C 1S 0.70454 -0.00034 -0.00002 -0.09538 0.01853 2 2S 0.03570 0.00232 -0.00271 0.18221 -0.03475 3 2PX 0.00026 0.00108 -0.00075 0.03994 -0.00117 4 2PY 0.00029 0.00042 0.00050 0.02998 -0.00677 5 2PZ 0.00005 0.00015 -0.00009 0.03308 -0.00783 6 3S -0.01701 -0.00445 0.02195 0.11188 -0.03009 7 3PX -0.00240 -0.00292 0.00854 0.00063 -0.00202 8 3PY -0.00337 -0.00016 0.01026 0.00183 -0.00014 9 3PZ -0.00172 -0.00115 0.00564 -0.00174 -0.00222 10 4XX -0.00649 0.00025 -0.00018 -0.00440 0.00179 11 4YY -0.00613 0.00030 -0.00009 0.00298 -0.00056 12 4ZZ -0.00640 0.00041 -0.00045 -0.00337 0.00066 13 4XY -0.00012 0.00008 0.00026 -0.00028 0.00023 14 4XZ 0.00014 -0.00007 0.00015 0.00711 -0.00167 15 4YZ -0.00004 0.00005 0.00006 0.00046 -0.00014 16 2 C 1S -0.01209 -0.00188 0.00246 -0.09140 0.01321 17 2S -0.00074 0.00225 -0.00017 0.17063 -0.02625 18 2PX 0.00009 0.00154 -0.00109 -0.02432 0.01434 19 2PY -0.00010 0.00063 0.00058 0.04654 -0.00801 20 2PZ 0.00002 -0.00023 0.00070 0.00317 -0.01051 21 3S 0.00447 0.00685 -0.02164 0.13187 -0.01328 22 3PX -0.00093 0.00007 -0.00423 -0.00049 0.00160 23 3PY 0.00162 0.00219 -0.01160 0.01393 0.00134 24 3PZ -0.00061 -0.00034 -0.00364 0.00078 -0.00607 25 4XX -0.00009 0.00010 0.00015 -0.00551 0.00153 26 4YY -0.00006 -0.00028 0.00082 0.00086 -0.00027 27 4ZZ -0.00002 -0.00022 0.00068 -0.00068 -0.00068 28 4XY 0.00005 0.00001 -0.00005 -0.00343 0.00111 29 4XZ -0.00016 0.00007 -0.00012 0.00599 -0.00192 30 4YZ 0.00006 -0.00001 -0.00009 0.00074 -0.00092 31 3 C 1S 0.01201 -0.00188 -0.00246 -0.09139 0.01323 32 2S 0.00074 0.00225 0.00017 0.17062 -0.02627 33 2PX -0.00009 0.00154 0.00109 -0.02431 0.01434 34 2PY -0.00010 -0.00063 0.00058 -0.04654 0.00801 35 2PZ -0.00002 -0.00023 -0.00070 0.00318 -0.01051 36 3S -0.00445 0.00685 0.02164 0.13186 -0.01331 37 3PX 0.00093 0.00007 0.00423 -0.00049 0.00160 38 3PY 0.00161 -0.00219 -0.01160 -0.01392 -0.00134 39 3PZ 0.00060 -0.00034 0.00365 0.00078 -0.00606 40 4XX 0.00009 0.00010 -0.00015 -0.00551 0.00153 41 4YY 0.00006 -0.00028 -0.00082 0.00086 -0.00027 42 4ZZ 0.00002 -0.00022 -0.00068 -0.00068 -0.00068 43 4XY 0.00005 -0.00001 -0.00005 0.00343 -0.00112 44 4XZ 0.00016 0.00007 0.00012 0.00599 -0.00192 45 4YZ 0.00006 0.00001 -0.00009 -0.00074 0.00092 46 4 C 1S -0.69963 -0.00034 0.00002 -0.09538 0.01854 47 2S -0.03546 0.00232 0.00271 0.18221 -0.03476 48 2PX -0.00026 0.00108 0.00075 0.03994 -0.00118 49 2PY 0.00029 -0.00042 0.00050 -0.02997 0.00676 50 2PZ -0.00005 0.00015 0.00009 0.03308 -0.00784 51 3S 0.01695 -0.00444 -0.02195 0.11188 -0.03009 52 3PX 0.00239 -0.00291 -0.00854 0.00064 -0.00202 53 3PY -0.00338 0.00016 0.01026 -0.00183 0.00013 54 3PZ 0.00172 -0.00115 -0.00564 -0.00174 -0.00222 55 4XX 0.00644 0.00025 0.00018 -0.00440 0.00179 56 4YY 0.00608 0.00030 0.00009 0.00298 -0.00056 57 4ZZ 0.00635 0.00041 0.00045 -0.00337 0.00066 58 4XY -0.00012 -0.00008 0.00026 0.00028 -0.00023 59 4XZ -0.00014 -0.00007 -0.00015 0.00711 -0.00167 60 4YZ -0.00004 -0.00005 0.00006 -0.00046 0.00014 61 5 H 1S -0.00025 0.00012 0.00004 0.03708 -0.00829 62 2S 0.00075 -0.00043 0.00320 0.00181 -0.00145 63 6 H 1S 0.00025 0.00012 -0.00004 0.03708 -0.00830 64 2S -0.00074 -0.00043 -0.00320 0.00181 -0.00145 65 7 C 1S 0.00001 -0.05621 0.04408 -0.02571 -0.12241 66 2S 0.00003 0.10426 -0.08664 0.05207 0.24580 67 2PX 0.00007 0.05979 -0.06053 -0.01488 0.02205 68 2PY 0.00003 0.00912 0.04361 0.01419 0.06650 69 2PZ 0.00003 0.04382 -0.04455 0.00150 -0.00993 70 3S -0.00084 0.03495 0.00910 0.03217 0.17211 71 3PX -0.00159 -0.00366 0.01821 -0.00320 -0.00226 72 3PY -0.00011 -0.00021 0.01692 0.00195 0.01028 73 3PZ -0.00139 -0.00408 0.02568 -0.00107 -0.00590 74 4XX -0.00012 0.00382 -0.00644 -0.00140 -0.00970 75 4YY -0.00005 -0.00147 0.00861 0.00137 0.00604 76 4ZZ -0.00006 -0.00073 -0.00180 -0.00082 -0.00696 77 4XY -0.00002 -0.00226 0.00613 -0.00011 -0.00065 78 4XZ -0.00007 0.01131 -0.01155 -0.00055 0.00474 79 4YZ 0.00005 -0.00084 0.00358 0.00099 0.00231 80 8 H 1S -0.00023 0.01251 -0.01447 0.01509 0.06814 81 2S -0.00031 -0.00346 0.00847 0.00255 0.01258 82 9 C 1S -0.00001 -0.05621 -0.04408 -0.02570 -0.12240 83 2S -0.00003 0.10426 0.08664 0.05206 0.24580 84 2PX -0.00007 0.05979 0.06053 -0.01488 0.02205 85 2PY 0.00003 -0.00911 0.04361 -0.01419 -0.06650 86 2PZ -0.00003 0.04382 0.04454 0.00150 -0.00991 87 3S 0.00084 0.03495 -0.00910 0.03217 0.17211 88 3PX 0.00159 -0.00366 -0.01821 -0.00320 -0.00226 89 3PY -0.00011 0.00021 0.01692 -0.00195 -0.01028 90 3PZ 0.00139 -0.00408 -0.02569 -0.00106 -0.00590 91 4XX 0.00011 0.00382 0.00644 -0.00140 -0.00970 92 4YY 0.00005 -0.00147 -0.00861 0.00137 0.00604 93 4ZZ 0.00006 -0.00073 0.00180 -0.00082 -0.00696 94 4XY -0.00002 0.00226 0.00613 0.00011 0.00065 95 4XZ 0.00007 0.01131 0.01155 -0.00055 0.00474 96 4YZ 0.00005 0.00084 0.00358 -0.00100 -0.00231 97 10 H 1S 0.00023 0.01251 0.01447 0.01509 0.06813 98 2S 0.00031 -0.00346 -0.00848 0.00255 0.01258 99 11 H 1S -0.00001 0.00044 0.00093 0.03736 -0.00455 100 2S -0.00012 0.00104 0.00364 0.00635 0.00024 101 12 H 1S 0.00001 0.00044 -0.00093 0.03736 -0.00454 102 2S 0.00013 0.00104 -0.00364 0.00636 0.00024 103 13 C 1S -0.00026 -0.00166 -0.00115 -0.08158 0.02466 104 2S 0.00014 0.00239 0.00198 0.15285 -0.04711 105 2PX -0.00007 0.00108 0.00111 -0.01409 0.00546 106 2PY 0.00003 0.00017 0.00083 -0.01820 0.00662 107 2PZ -0.00009 -0.00087 -0.00018 -0.03441 0.00014 108 3S 0.00017 -0.00019 -0.00794 0.11365 -0.03489 109 3PX 0.00035 0.00161 0.00280 -0.00241 0.00123 110 3PY 0.00006 -0.00162 -0.00171 -0.00282 0.00327 111 3PZ 0.00004 -0.00105 0.00241 -0.00208 0.00027 112 4XX 0.00005 0.00007 0.00018 -0.00223 0.00040 113 4YY 0.00004 -0.00016 -0.00028 0.00150 -0.00058 114 4ZZ 0.00001 -0.00021 -0.00035 0.00107 0.00072 115 4XY -0.00004 0.00001 0.00000 -0.00006 -0.00006 116 4XZ -0.00002 -0.00030 -0.00037 0.00194 -0.00065 117 4YZ -0.00001 -0.00008 -0.00004 -0.00015 -0.00012 118 14 H 1S -0.00002 0.00210 0.00254 0.03706 -0.01329 119 2S -0.00032 0.00186 0.00187 0.00200 -0.00618 120 15 H 1S 0.00005 0.00050 0.00061 0.03921 -0.01538 121 2S 0.00007 0.00121 0.00136 0.00321 -0.00367 122 16 C 1S 0.00027 -0.00166 0.00115 -0.08158 0.02465 123 2S -0.00014 0.00239 -0.00198 0.15286 -0.04710 124 2PX 0.00008 0.00108 -0.00111 -0.01409 0.00546 125 2PY 0.00003 -0.00017 0.00083 0.01819 -0.00662 126 2PZ 0.00009 -0.00087 0.00018 -0.03442 0.00014 127 3S -0.00017 -0.00019 0.00794 0.11365 -0.03489 128 3PX -0.00035 0.00161 -0.00279 -0.00242 0.00123 129 3PY 0.00006 0.00162 -0.00171 0.00282 -0.00328 130 3PZ -0.00004 -0.00105 -0.00241 -0.00208 0.00027 131 4XX -0.00005 0.00007 -0.00018 -0.00223 0.00040 132 4YY -0.00004 -0.00016 0.00028 0.00150 -0.00058 133 4ZZ -0.00001 -0.00021 0.00035 0.00107 0.00072 134 4XY -0.00004 -0.00001 0.00000 0.00006 0.00006 135 4XZ 0.00002 -0.00030 0.00037 0.00194 -0.00065 136 4YZ -0.00001 0.00008 -0.00004 0.00015 0.00012 137 17 H 1S 0.00002 0.00209 -0.00254 0.03706 -0.01329 138 2S 0.00033 0.00186 -0.00188 0.00200 -0.00618 139 18 H 1S -0.00005 0.00050 -0.00061 0.03922 -0.01538 140 2S -0.00007 0.00121 -0.00136 0.00320 -0.00367 141 19 O 1S 0.00006 -0.13125 -0.15242 0.00883 0.01419 142 2S 0.00030 0.28412 0.33479 -0.02049 -0.03360 143 2PX -0.00002 -0.02241 -0.03039 -0.02008 -0.12266 144 2PY 0.00000 -0.08689 -0.06083 0.00854 0.03559 145 2PZ -0.00003 -0.00833 -0.01425 -0.01174 -0.10844 146 3S -0.00183 0.28833 0.35799 -0.02274 -0.03739 147 3PX 0.00052 -0.00923 -0.02341 -0.00987 -0.05543 148 3PY 0.00020 -0.05298 -0.03672 0.00479 0.01554 149 3PZ 0.00040 -0.00213 -0.01098 -0.00502 -0.04936 150 4XX 0.00012 -0.00171 0.00000 0.00129 0.00396 151 4YY 0.00019 0.00722 -0.00050 -0.00136 -0.00582 152 4ZZ 0.00016 -0.00460 -0.00387 0.00018 0.00101 153 4XY -0.00004 0.00045 0.00198 0.00195 0.01122 154 4XZ -0.00004 0.00716 0.00771 0.00022 0.00388 155 4YZ -0.00003 -0.00191 -0.00021 0.00132 0.01023 156 20 O 1S -0.00006 -0.13125 0.15242 0.00883 0.01419 157 2S -0.00030 0.28412 -0.33479 -0.02049 -0.03359 158 2PX 0.00002 -0.02241 0.03039 -0.02008 -0.12266 159 2PY 0.00000 0.08689 -0.06083 -0.00854 -0.03561 160 2PZ 0.00003 -0.00835 0.01426 -0.01174 -0.10843 161 3S 0.00184 0.28833 -0.35799 -0.02274 -0.03739 162 3PX -0.00052 -0.00923 0.02341 -0.00987 -0.05543 163 3PY 0.00020 0.05298 -0.03672 -0.00479 -0.01555 164 3PZ -0.00040 -0.00214 0.01099 -0.00502 -0.04936 165 4XX -0.00012 -0.00171 0.00000 0.00129 0.00396 166 4YY -0.00019 0.00722 0.00050 -0.00136 -0.00583 167 4ZZ -0.00016 -0.00460 0.00387 0.00018 0.00101 168 4XY -0.00004 -0.00045 0.00198 -0.00195 -0.01122 169 4XZ 0.00005 0.00716 -0.00771 0.00022 0.00388 170 4YZ -0.00003 0.00191 -0.00021 -0.00132 -0.01023 171 21 C 1S 0.00000 -0.08320 0.00000 0.01834 0.11738 172 2S 0.00000 0.16015 0.00000 -0.03864 -0.24499 173 2PX 0.00000 -0.06128 0.00000 0.00171 -0.01012 174 2PY 0.00002 -0.00001 0.12748 0.00000 0.00000 175 2PZ 0.00000 -0.05993 -0.00001 0.00672 -0.00417 176 3S 0.00000 0.02856 0.00000 -0.02224 -0.17824 177 3PX 0.00000 0.00866 0.00000 -0.00494 -0.00891 178 3PY -0.00011 0.00000 0.00620 0.00000 0.00000 179 3PZ 0.00000 0.01227 0.00000 -0.00136 -0.00931 180 4XX 0.00000 -0.00116 0.00000 0.00107 0.00503 181 4YY 0.00000 0.00726 0.00000 -0.00129 -0.00324 182 4ZZ 0.00000 -0.00224 0.00000 0.00059 0.00459 183 4XY 0.00000 0.00000 -0.01755 0.00000 0.00000 184 4XZ 0.00000 0.00959 0.00000 -0.00019 0.00357 185 4YZ 0.00001 0.00000 -0.01777 0.00000 0.00000 186 22 H 1S 0.00000 0.02455 0.00000 -0.01041 -0.07732 187 2S 0.00000 0.00139 0.00000 0.00001 -0.01628 188 23 H 1S 0.00000 0.02534 0.00000 -0.00825 -0.07517 189 2S 0.00000 -0.00230 0.00000 0.00196 -0.01513 16 17 18 19 20 O O O O O Eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 1 1 C 1S 0.10572 0.06441 0.01274 -0.00727 0.08066 2 2S -0.20540 -0.12806 -0.02553 0.01530 -0.16378 3 2PX -0.00705 -0.04459 0.01059 0.00458 -0.02125 4 2PY -0.05185 0.07807 -0.00820 -0.00963 0.10415 5 2PZ 0.01101 -0.03743 -0.00022 -0.00672 0.00047 6 3S -0.15236 -0.07286 -0.02503 0.00478 -0.12773 7 3PX 0.00249 0.00657 0.00269 -0.00316 0.00806 8 3PY -0.00493 0.02229 -0.00068 -0.00246 0.03749 9 3PZ 0.00882 0.01008 -0.00274 -0.00497 0.01708 10 4XX 0.00670 -0.00004 0.00186 0.00029 0.00146 11 4YY -0.00490 0.00641 -0.00089 -0.00069 0.00748 12 4ZZ 0.00601 -0.00096 0.00004 -0.00053 0.00057 13 4XY -0.00085 0.00408 0.00012 -0.00034 0.00109 14 4XZ -0.00472 -0.00713 -0.00107 0.00002 -0.00613 15 4YZ -0.00176 0.00269 -0.00031 0.00080 -0.00192 16 2 C 1S 0.00746 0.12444 -0.00049 0.00481 0.02264 17 2S -0.01417 -0.24080 0.00018 -0.01119 -0.04691 18 2PX 0.05829 0.02710 0.01392 0.00123 0.09492 19 2PY -0.01148 -0.00553 0.00032 -0.00308 -0.00527 20 2PZ 0.09022 -0.00674 -0.00712 -0.04279 0.13781 21 3S -0.01430 -0.21043 0.00800 -0.00040 -0.04358 22 3PX 0.00996 0.00285 -0.00010 0.00202 0.02376 23 3PY -0.00625 -0.00250 0.00512 0.00312 0.00098 24 3PZ 0.01542 0.00010 -0.00379 -0.01692 0.03504 25 4XX -0.00218 0.00700 -0.00029 0.00204 -0.00229 26 4YY -0.00061 0.00073 0.00012 -0.00009 -0.00081 27 4ZZ 0.00531 0.00138 -0.00010 -0.00213 0.00682 28 4XY 0.00503 0.00333 0.00124 -0.00048 0.00396 29 4XZ -0.00164 -0.00666 -0.00099 -0.00147 -0.00268 30 4YZ 0.00739 -0.00133 -0.00059 -0.00148 0.00523 31 3 C 1S 0.00743 -0.12444 -0.00049 -0.00482 -0.02264 32 2S -0.01411 0.24081 0.00018 0.01122 0.04691 33 2PX 0.05829 -0.02710 0.01392 -0.00121 -0.09494 34 2PY 0.01150 -0.00554 -0.00031 -0.00306 -0.00530 35 2PZ 0.09022 0.00671 -0.00711 0.04278 -0.13780 36 3S -0.01425 0.21043 0.00800 0.00043 0.04357 37 3PX 0.00996 -0.00285 -0.00010 -0.00201 -0.02376 38 3PY 0.00626 -0.00250 -0.00511 0.00313 0.00097 39 3PZ 0.01542 -0.00011 -0.00379 0.01691 -0.03504 40 4XX -0.00218 -0.00700 -0.00029 -0.00204 0.00229 41 4YY -0.00061 -0.00073 0.00012 0.00009 0.00081 42 4ZZ 0.00531 -0.00138 -0.00010 0.00213 -0.00682 43 4XY -0.00503 0.00333 -0.00124 -0.00048 0.00396 44 4XZ -0.00163 0.00666 -0.00099 0.00147 0.00267 45 4YZ -0.00739 -0.00133 0.00059 -0.00148 0.00523 46 4 C 1S 0.10570 -0.06444 0.01274 0.00728 -0.08066 47 2S -0.20537 0.12812 -0.02554 -0.01531 0.16377 48 2PX -0.00705 0.04458 0.01059 -0.00456 0.02123 49 2PY 0.05186 0.07806 0.00820 -0.00961 0.10416 50 2PZ 0.01101 0.03742 -0.00022 0.00673 -0.00048 51 3S -0.15234 0.07290 -0.02503 -0.00480 0.12772 52 3PX 0.00249 -0.00658 0.00269 0.00316 -0.00807 53 3PY 0.00493 0.02229 0.00068 -0.00246 0.03748 54 3PZ 0.00882 -0.01008 -0.00274 0.00497 -0.01708 55 4XX 0.00670 0.00004 0.00186 -0.00029 -0.00146 56 4YY -0.00490 -0.00641 -0.00089 0.00069 -0.00748 57 4ZZ 0.00601 0.00096 0.00004 0.00053 -0.00057 58 4XY 0.00085 0.00408 -0.00012 -0.00033 0.00109 59 4XZ -0.00472 0.00713 -0.00107 -0.00002 0.00613 60 4YZ 0.00176 0.00269 0.00031 0.00080 -0.00192 61 5 H 1S -0.06123 -0.03836 -0.01005 0.00876 -0.08124 62 2S -0.01269 -0.00261 -0.00389 0.00344 -0.02734 63 6 H 1S -0.06122 0.03837 -0.01005 -0.00876 0.08123 64 2S -0.01269 0.00262 -0.00389 -0.00344 0.02734 65 7 C 1S -0.00474 0.01206 -0.07241 -0.09541 -0.02251 66 2S 0.00927 -0.02322 0.14730 0.19676 0.04502 67 2PX 0.00303 0.01227 -0.08531 0.03100 0.01198 68 2PY 0.00304 0.01516 0.15593 -0.13079 -0.03061 69 2PZ 0.00726 -0.00044 -0.08062 -0.01986 0.00233 70 3S 0.00866 -0.02694 0.12860 0.18872 0.05486 71 3PX 0.00050 0.00446 -0.02247 -0.00190 0.00808 72 3PY -0.00014 -0.00038 0.02897 -0.02719 -0.00268 73 3PZ 0.00263 -0.00237 -0.01968 -0.01219 0.00727 74 4XX -0.00120 0.00037 -0.01419 -0.00289 -0.00136 75 4YY 0.00015 0.00102 0.00714 -0.00733 -0.00180 76 4ZZ 0.00048 0.00010 -0.00463 0.00003 0.00049 77 4XY -0.00019 -0.00103 0.00809 -0.00478 -0.00178 78 4XZ -0.00033 0.00044 -0.00622 0.00762 0.00190 79 4YZ 0.00006 -0.00039 0.00772 0.00424 0.00014 80 8 H 1S -0.00059 -0.01420 0.05360 0.11567 0.02285 81 2S -0.00151 -0.00614 0.01636 0.04773 0.01077 82 9 C 1S -0.00475 -0.01207 -0.07241 0.09541 0.02250 83 2S 0.00928 0.02324 0.14729 -0.19678 -0.04501 84 2PX 0.00302 -0.01226 -0.08531 -0.03100 -0.01197 85 2PY -0.00304 0.01516 -0.15595 -0.13077 -0.03063 86 2PZ 0.00726 0.00043 -0.08059 0.01989 -0.00233 87 3S 0.00867 0.02695 0.12859 -0.18873 -0.05485 88 3PX 0.00049 -0.00446 -0.02247 0.00190 -0.00808 89 3PY 0.00014 -0.00039 -0.02897 -0.02718 -0.00269 90 3PZ 0.00264 0.00237 -0.01968 0.01220 -0.00727 91 4XX -0.00120 -0.00037 -0.01419 0.00289 0.00136 92 4YY 0.00015 -0.00102 0.00714 0.00733 0.00180 93 4ZZ 0.00048 -0.00010 -0.00463 -0.00003 -0.00050 94 4XY 0.00019 -0.00103 -0.00809 -0.00478 -0.00178 95 4XZ -0.00033 -0.00044 -0.00622 -0.00762 -0.00190 96 4YZ -0.00006 -0.00039 -0.00772 0.00423 0.00014 97 10 H 1S -0.00058 0.01420 0.05359 -0.11567 -0.02285 98 2S -0.00151 0.00614 0.01636 -0.04773 -0.01077 99 11 H 1S -0.00148 0.07839 0.00120 0.00008 0.01615 100 2S -0.00162 0.01907 0.00015 -0.00330 0.00473 101 12 H 1S -0.00150 -0.07839 0.00120 -0.00006 -0.01615 102 2S -0.00162 -0.01907 0.00015 0.00331 -0.00473 103 13 C 1S -0.11131 -0.06710 0.00649 -0.03432 0.09318 104 2S 0.21420 0.13007 -0.01233 0.06894 -0.18931 105 2PX 0.00844 -0.01551 0.00763 -0.00344 -0.01269 106 2PY -0.03640 0.06529 0.00104 0.03477 -0.09508 107 2PZ 0.01721 -0.04148 -0.00619 0.00549 -0.02001 108 3S 0.18759 0.10776 -0.01227 0.06570 -0.17955 109 3PX 0.00519 -0.00524 0.00451 0.00040 -0.00932 110 3PY -0.00546 0.01783 -0.00001 0.00861 -0.03889 111 3PZ 0.00638 -0.00270 -0.00014 0.00279 -0.01636 112 4XX -0.00074 0.00076 0.00011 0.00151 -0.00477 113 4YY 0.00374 -0.00741 -0.00015 -0.00368 0.01016 114 4ZZ -0.00473 0.00513 0.00047 0.00010 0.00048 115 4XY 0.00066 -0.00119 -0.00021 -0.00017 -0.00150 116 4XZ -0.00196 0.00236 -0.00017 -0.00002 0.00246 117 4YZ 0.00143 -0.00345 0.00009 0.00087 -0.00255 118 14 H 1S 0.07058 0.04274 -0.00106 0.03078 -0.09334 119 2S 0.01290 0.00873 -0.00180 0.01474 -0.03179 120 15 H 1S 0.06842 0.04373 -0.00807 0.03305 -0.08667 121 2S 0.01613 0.00723 -0.00284 0.01301 -0.03160 122 16 C 1S -0.11130 0.06712 0.00650 0.03433 -0.09318 123 2S 0.21417 -0.13012 -0.01235 -0.06895 0.18931 124 2PX 0.00844 0.01551 0.00763 0.00345 0.01268 125 2PY 0.03642 0.06529 -0.00103 0.03476 -0.09507 126 2PZ 0.01722 0.04147 -0.00619 -0.00551 0.02003 127 3S 0.18755 -0.10780 -0.01229 -0.06572 0.17956 128 3PX 0.00519 0.00524 0.00451 -0.00040 0.00931 129 3PY 0.00547 0.01783 0.00001 0.00860 -0.03889 130 3PZ 0.00638 0.00269 -0.00014 -0.00279 0.01637 131 4XX -0.00074 -0.00076 0.00011 -0.00151 0.00477 132 4YY 0.00374 0.00741 -0.00015 0.00368 -0.01016 133 4ZZ -0.00473 -0.00513 0.00047 -0.00010 -0.00048 134 4XY -0.00066 -0.00119 0.00021 -0.00017 -0.00150 135 4XZ -0.00196 -0.00236 -0.00017 0.00002 -0.00246 136 4YZ -0.00143 -0.00346 -0.00009 0.00087 -0.00254 137 17 H 1S 0.07057 -0.04276 -0.00107 -0.03079 0.09334 138 2S 0.01290 -0.00874 -0.00180 -0.01474 0.03179 139 18 H 1S 0.06841 -0.04375 -0.00808 -0.03306 0.08667 140 2S 0.01612 -0.00724 -0.00284 -0.01302 0.03160 141 19 O 1S 0.00235 0.00715 0.07106 -0.02548 -0.00812 142 2S -0.00547 -0.01658 -0.16574 0.05881 0.01850 143 2PX -0.01378 -0.01549 0.07316 0.18529 0.05831 144 2PY 0.00429 0.00677 -0.08875 -0.05652 -0.01760 145 2PZ -0.00318 -0.00677 0.06654 0.16881 0.04084 146 3S -0.00824 -0.02076 -0.22092 0.08045 0.03084 147 3PX -0.00676 -0.00714 0.02849 0.08559 0.02718 148 3PY 0.00336 0.00377 -0.04835 -0.02424 -0.00915 149 3PZ -0.00012 -0.00252 0.02633 0.07957 0.01597 150 4XX 0.00056 0.00102 -0.00023 -0.00599 -0.00168 151 4YY -0.00086 -0.00046 0.01009 0.00336 0.00116 152 4ZZ 0.00012 0.00029 0.00085 -0.00283 -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 -0.00257 -0.00696 -0.00168 156 20 O 1S 0.00235 -0.00715 0.07106 0.02548 0.00812 157 2S -0.00547 0.01658 -0.16574 -0.05880 -0.01851 158 2PX -0.01378 0.01548 0.07316 -0.18529 -0.05830 159 2PY -0.00428 0.00677 0.08876 -0.05656 -0.01760 160 2PZ -0.00318 0.00675 0.06652 -0.16880 -0.04084 161 3S -0.00823 0.02076 -0.22093 -0.08043 -0.03085 162 3PX -0.00676 0.00714 0.02849 -0.08559 -0.02718 163 3PY -0.00336 0.00377 0.04835 -0.02426 -0.00915 164 3PZ -0.00012 0.00251 0.02632 -0.07956 -0.01597 165 4XX 0.00056 -0.00102 -0.00023 0.00599 0.00168 166 4YY -0.00086 0.00046 0.01010 -0.00336 -0.00115 167 4ZZ 0.00012 -0.00029 0.00085 0.00284 0.00068 168 4XY -0.00114 0.00052 0.00146 -0.00716 -0.00216 169 4XZ -0.00032 -0.00003 0.00109 0.00506 0.00057 170 4YZ -0.00038 0.00035 0.00257 -0.00696 -0.00168 171 21 C 1S 0.00912 0.00001 -0.12225 0.00000 0.00000 172 2S -0.01980 -0.00001 0.25807 0.00000 0.00001 173 2PX -0.00442 0.00000 0.06481 0.00000 0.00000 174 2PY 0.00000 -0.01881 0.00001 0.21590 0.06312 175 2PZ 0.00607 0.00000 0.06778 -0.00002 -0.00001 176 3S -0.01503 -0.00001 0.24382 0.00000 0.00001 177 3PX -0.00669 0.00000 0.02132 0.00000 0.00000 178 3PY 0.00000 -0.00189 0.00000 0.05678 0.01520 179 3PZ -0.00182 0.00000 0.02828 -0.00001 0.00000 180 4XX 0.00069 0.00000 0.00236 0.00000 0.00000 181 4YY -0.00042 0.00000 -0.01362 0.00000 0.00000 182 4ZZ 0.00029 0.00000 0.00146 0.00000 0.00000 183 4XY 0.00000 0.00129 0.00000 -0.01288 -0.00323 184 4XZ -0.00007 0.00000 -0.00553 0.00000 0.00000 185 4YZ 0.00000 0.00186 0.00000 -0.01405 -0.00448 186 22 H 1S -0.00772 0.00000 0.11585 0.00000 0.00000 187 2S 0.00021 0.00000 0.03820 0.00000 0.00000 188 23 H 1S -0.00191 0.00000 0.11587 0.00000 0.00000 189 2S 0.00654 0.00000 0.03555 0.00000 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 1 1 C 1S 0.05700 -0.00370 -0.00456 0.00525 -0.06954 2 2S -0.11520 0.00603 0.00979 -0.00987 0.14349 3 2PX 0.08939 -0.01931 -0.02768 0.11645 -0.06288 4 2PY -0.13460 0.00267 -0.00743 0.12255 -0.08213 5 2PZ 0.08850 -0.03279 -0.05975 0.14404 -0.07086 6 3S -0.10505 0.01671 0.01736 -0.01927 0.15380 7 3PX 0.02722 -0.00291 -0.00619 0.03702 -0.02733 8 3PY -0.02907 -0.00142 -0.00399 0.03503 -0.03359 9 3PZ 0.02889 -0.00949 -0.01935 0.04668 -0.03176 10 4XX 0.00703 -0.00040 0.00076 0.00090 -0.00320 11 4YY -0.00385 0.00038 0.00101 -0.00204 -0.00904 12 4ZZ 0.00294 -0.00007 -0.00049 -0.00341 0.00280 13 4XY -0.00455 0.00015 0.00020 0.00210 0.00786 14 4XZ 0.00046 -0.00055 -0.00003 -0.00132 0.00555 15 4YZ -0.00465 0.00026 0.00027 0.00046 0.00926 16 2 C 1S -0.10221 0.01243 0.00591 0.00758 0.06160 17 2S 0.20674 -0.02605 -0.01126 -0.01797 -0.12766 18 2PX 0.00355 0.00929 0.04268 -0.01430 -0.07389 19 2PY -0.07521 -0.01895 -0.04311 0.19958 0.11922 20 2PZ -0.00523 -0.00864 -0.02145 0.01119 -0.01967 21 3S 0.19341 -0.02642 -0.01499 -0.01836 -0.14638 22 3PX 0.00839 0.00957 0.01713 0.00485 -0.03068 23 3PY -0.03143 -0.00912 -0.02111 0.08102 0.04703 24 3PZ -0.00418 -0.00263 -0.00587 0.01018 -0.00078 25 4XX -0.00818 0.00096 0.00299 0.00020 0.00863 26 4YY 0.00404 -0.00063 0.00065 -0.00238 -0.01114 27 4ZZ -0.00854 0.00206 0.00006 -0.00181 0.00992 28 4XY -0.00041 0.00000 0.00187 -0.00216 -0.00004 29 4XZ -0.00002 -0.00128 0.00078 -0.00152 0.00499 30 4YZ 0.00150 0.00002 -0.00103 -0.00081 -0.00208 31 3 C 1S -0.10221 0.01243 0.00593 0.00758 -0.06160 32 2S 0.20674 -0.02605 -0.01129 -0.01797 0.12766 33 2PX 0.00354 0.00928 0.04265 -0.01428 0.07385 34 2PY 0.07521 0.01894 0.04309 -0.19958 0.11925 35 2PZ -0.00525 -0.00864 -0.02148 0.01122 0.01965 36 3S 0.19341 -0.02642 -0.01501 -0.01836 0.14637 37 3PX 0.00838 0.00956 0.01711 0.00486 0.03066 38 3PY 0.03143 0.00912 0.02110 -0.08101 0.04704 39 3PZ -0.00419 -0.00263 -0.00588 0.01019 0.00077 40 4XX -0.00818 0.00096 0.00300 0.00020 -0.00863 41 4YY 0.00404 -0.00063 0.00064 -0.00238 0.01114 42 4ZZ -0.00854 0.00206 0.00006 -0.00181 -0.00992 43 4XY 0.00041 0.00000 -0.00187 0.00216 -0.00005 44 4XZ -0.00002 -0.00128 0.00078 -0.00152 -0.00499 45 4YZ -0.00150 -0.00002 0.00103 0.00081 -0.00209 46 4 C 1S 0.05700 -0.00370 -0.00458 0.00524 0.06954 47 2S -0.11519 0.00604 0.00983 -0.00986 -0.14349 48 2PX 0.08938 -0.01931 -0.02769 0.11647 0.06289 49 2PY 0.13463 -0.00267 0.00744 -0.12251 -0.08209 50 2PZ 0.08848 -0.03278 -0.05976 0.14405 0.07087 51 3S -0.10504 0.01671 0.01739 -0.01926 -0.15379 52 3PX 0.02722 -0.00291 -0.00620 0.03703 0.02734 53 3PY 0.02908 0.00142 0.00400 -0.03502 -0.03357 54 3PZ 0.02888 -0.00949 -0.01936 0.04669 0.03177 55 4XX 0.00702 -0.00040 0.00076 0.00090 0.00320 56 4YY -0.00385 0.00038 0.00100 -0.00204 0.00904 57 4ZZ 0.00294 -0.00007 -0.00049 -0.00341 -0.00280 58 4XY 0.00455 -0.00015 -0.00021 -0.00210 0.00786 59 4XZ 0.00046 -0.00055 -0.00003 -0.00131 -0.00556 60 4YZ 0.00466 -0.00026 -0.00027 -0.00046 0.00926 61 5 H 1S -0.06454 0.01841 0.03452 -0.12050 0.13843 62 2S -0.02740 0.01176 0.02237 -0.08523 0.08666 63 6 H 1S -0.06453 0.01841 0.03455 -0.12050 -0.13843 64 2S -0.02740 0.01176 0.02239 -0.08522 -0.08665 65 7 C 1S 0.00937 -0.01088 -0.00407 -0.00035 0.00588 66 2S -0.02083 0.02184 0.00862 0.00108 -0.01077 67 2PX -0.02356 -0.04637 -0.05098 -0.03424 0.05262 68 2PY -0.04752 -0.19534 -0.06024 -0.03874 0.01149 69 2PZ 0.00371 -0.15377 0.06749 0.01085 0.03788 70 3S -0.00965 0.04435 0.01529 0.00642 -0.01816 71 3PX -0.00746 -0.00762 -0.02764 -0.01432 0.01824 72 3PY -0.01394 -0.06106 -0.01983 -0.01141 0.00885 73 3PZ 0.00437 -0.05090 0.03234 0.00446 0.00578 74 4XX 0.00152 -0.00174 -0.00691 -0.00150 0.00273 75 4YY -0.00087 0.00133 -0.00001 -0.00014 -0.00111 76 4ZZ 0.00115 0.00280 0.00727 0.00239 -0.00125 77 4XY -0.00091 -0.00669 -0.00442 -0.00441 -0.00558 78 4XZ -0.00110 -0.00280 0.00205 -0.00093 0.00326 79 4YZ -0.00074 -0.00165 -0.00110 -0.00030 -0.00424 80 8 H 1S 0.00745 0.12876 0.00465 0.00975 -0.03701 81 2S 0.00579 0.07793 0.00772 0.00247 -0.02724 82 9 C 1S 0.00936 -0.01088 -0.00407 -0.00035 -0.00589 83 2S -0.02080 0.02184 0.00862 0.00108 0.01079 84 2PX -0.02354 -0.04637 -0.05097 -0.03425 -0.05261 85 2PY 0.04754 0.19531 0.06026 0.03874 0.01149 86 2PZ 0.00370 -0.15381 0.06747 0.01084 -0.03789 87 3S -0.00963 0.04435 0.01529 0.00642 0.01816 88 3PX -0.00746 -0.00762 -0.02764 -0.01432 -0.01824 89 3PY 0.01394 0.06105 0.01984 0.01141 0.00885 90 3PZ 0.00436 -0.05090 0.03234 0.00446 -0.00578 91 4XX 0.00152 -0.00174 -0.00691 -0.00150 -0.00273 92 4YY -0.00087 0.00133 -0.00001 -0.00014 0.00111 93 4ZZ 0.00115 0.00280 0.00727 0.00239 0.00125 94 4XY 0.00092 0.00669 0.00442 0.00440 -0.00558 95 4XZ -0.00110 -0.00280 0.00205 -0.00093 -0.00325 96 4YZ 0.00074 0.00165 0.00110 0.00030 -0.00424 97 10 H 1S 0.00747 0.12876 0.00465 0.00975 0.03702 98 2S 0.00580 0.07793 0.00772 0.00248 0.02725 99 11 H 1S 0.11678 0.00021 0.02010 -0.11150 0.13179 100 2S 0.05092 0.00380 0.01349 -0.06812 0.08344 101 12 H 1S 0.11678 0.00021 0.02013 -0.11151 -0.13178 102 2S 0.05092 0.00380 0.01351 -0.06812 -0.08343 103 13 C 1S 0.04252 -0.00808 0.00682 0.00557 0.04544 104 2S -0.08563 0.01802 -0.01495 -0.01014 -0.09134 105 2PX -0.02396 0.00211 0.09666 -0.03187 -0.00778 106 2PY 0.07741 -0.00184 0.02338 -0.08420 -0.03414 107 2PZ -0.10178 0.03755 0.00527 -0.10168 -0.10450 108 3S -0.08413 0.01120 -0.01993 -0.02787 -0.12230 109 3PX -0.00902 -0.00468 0.04046 -0.01506 -0.00728 110 3PY 0.02419 -0.00042 0.00271 -0.03836 -0.00864 111 3PZ -0.03482 0.01451 -0.00661 -0.04012 -0.04433 112 4XX -0.00235 0.00082 0.00328 -0.00497 -0.00641 113 4YY -0.00228 0.00097 -0.00078 -0.00095 0.00754 114 4ZZ 0.00760 -0.00105 -0.00189 0.00213 0.00294 115 4XY -0.00165 0.00026 0.00069 0.00075 -0.00126 116 4XZ 0.00378 -0.00097 0.00063 0.00323 0.00274 117 4YZ -0.00494 0.00010 -0.00095 0.00328 -0.00987 118 14 H 1S -0.04246 0.01138 0.05539 -0.04761 -0.06777 119 2S -0.01761 0.01371 0.05150 -0.02203 -0.03710 120 15 H 1S -0.04641 0.01879 -0.03239 -0.04632 -0.08452 121 2S -0.02136 0.00974 -0.01511 -0.03115 -0.05213 122 16 C 1S 0.04252 -0.00808 0.00682 0.00557 -0.04544 123 2S -0.08562 0.01802 -0.01495 -0.01014 0.09134 124 2PX -0.02395 0.00211 0.09665 -0.03188 0.00770 125 2PY -0.07743 0.00185 -0.02339 0.08418 -0.03414 126 2PZ -0.10177 0.03755 0.00527 -0.10169 0.10454 127 3S -0.08413 0.01121 -0.01994 -0.02786 0.12229 128 3PX -0.00902 -0.00468 0.04047 -0.01507 0.00725 129 3PY -0.02420 0.00042 -0.00272 0.03835 -0.00864 130 3PZ -0.03481 0.01451 -0.00661 -0.04013 0.04434 131 4XX -0.00235 0.00083 0.00328 -0.00497 0.00641 132 4YY -0.00228 0.00097 -0.00078 -0.00096 -0.00754 133 4ZZ 0.00760 -0.00105 -0.00188 0.00214 -0.00294 134 4XY 0.00165 -0.00026 -0.00069 -0.00075 -0.00126 135 4XZ 0.00378 -0.00097 0.00063 0.00323 -0.00274 136 4YZ 0.00494 -0.00010 0.00095 -0.00328 -0.00987 137 17 H 1S -0.04246 0.01138 0.05537 -0.04764 0.06776 138 2S -0.01761 0.01371 0.05149 -0.02204 0.03710 139 18 H 1S -0.04640 0.01879 -0.03240 -0.04630 0.08455 140 2S -0.02136 0.00974 -0.01512 -0.03114 0.05215 141 19 O 1S -0.00787 -0.02952 -0.00277 -0.01110 0.00414 142 2S 0.01893 0.06741 0.00642 0.02494 -0.00879 143 2PX 0.00462 0.05352 -0.16048 -0.03337 0.06326 144 2PY 0.02736 0.19859 0.08018 0.06939 -0.01145 145 2PZ 0.00850 -0.05737 0.12566 0.03151 0.05853 146 3S 0.02410 0.09922 0.00696 0.04169 -0.02137 147 3PX 0.00459 0.03584 -0.08927 -0.01746 0.03351 148 3PY 0.01586 0.11636 0.04814 0.04077 -0.00386 149 3PZ 0.00532 -0.02721 0.07607 0.01900 0.02976 150 4XX 0.00143 0.00629 0.00441 0.00253 0.00040 151 4YY -0.00199 -0.01676 -0.00726 -0.00596 0.00109 152 4ZZ 0.00065 0.00841 0.00325 0.00174 0.00074 153 4XY -0.00204 -0.01180 0.00815 0.00046 -0.00280 154 4XZ 0.00007 0.00511 -0.00055 0.00080 0.00002 155 4YZ -0.00149 -0.00143 -0.01119 -0.00382 -0.00236 156 20 O 1S -0.00787 -0.02952 -0.00277 -0.01110 -0.00414 157 2S 0.01893 0.06741 0.00642 0.02494 0.00879 158 2PX 0.00465 0.05353 -0.16047 -0.03339 -0.06331 159 2PY -0.02735 -0.19859 -0.08015 -0.06939 -0.01148 160 2PZ 0.00854 -0.05733 0.12568 0.03151 -0.05850 161 3S 0.02411 0.09922 0.00696 0.04170 0.02137 162 3PX 0.00461 0.03584 -0.08927 -0.01747 -0.03354 163 3PY -0.01586 -0.11636 -0.04812 -0.04077 -0.00388 164 3PZ 0.00534 -0.02719 0.07608 0.01900 -0.02974 165 4XX 0.00143 0.00629 0.00441 0.00253 -0.00040 166 4YY -0.00198 -0.01676 -0.00726 -0.00596 -0.00110 167 4ZZ 0.00065 0.00841 0.00325 0.00174 -0.00074 168 4XY 0.00205 0.01180 -0.00815 -0.00047 -0.00280 169 4XZ 0.00007 0.00511 -0.00055 0.00080 -0.00002 170 4YZ 0.00149 0.00144 0.01119 0.00382 -0.00235 171 21 C 1S -0.00096 -0.01077 -0.00554 0.00027 0.00000 172 2S 0.00286 0.02344 0.00836 -0.00201 0.00000 173 2PX 0.01562 0.22011 -0.14688 -0.00045 -0.00003 174 2PY -0.00002 0.00001 0.00002 0.00002 0.07078 175 2PZ 0.00729 0.07973 0.30138 0.09949 0.00006 176 3S 0.00474 0.04138 0.02726 0.00855 0.00001 177 3PX 0.00845 0.08451 -0.07300 -0.00356 -0.00001 178 3PY 0.00000 0.00000 0.00001 0.00001 0.02804 179 3PZ 0.00408 0.01924 0.11942 0.04302 0.00002 180 4XX -0.00055 -0.00014 -0.00211 -0.00084 0.00000 181 4YY 0.00114 -0.00245 -0.00482 -0.00048 0.00000 182 4ZZ -0.00100 -0.00010 0.00614 0.00098 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 -0.00227 184 4XZ -0.00164 -0.01453 -0.00686 -0.00449 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00290 186 22 H 1S 0.00690 0.10833 -0.09034 -0.00870 -0.00002 187 2S 0.00243 0.06408 -0.05003 -0.00280 -0.00002 188 23 H 1S 0.00034 0.02998 0.17195 0.04819 0.00004 189 2S -0.00428 0.02516 0.10560 0.02521 0.00002 26 27 28 29 30 O O O O O Eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 1 1 C 1S 0.01120 0.00120 -0.00259 0.00504 -0.00674 2 2S -0.02096 -0.00220 0.00791 -0.01054 0.01764 3 2PX 0.01417 0.00927 -0.03107 -0.15430 0.12103 4 2PY 0.01102 0.05720 0.03608 0.19642 0.01488 5 2PZ 0.03525 -0.05815 -0.01680 -0.07673 0.16407 6 3S -0.03569 -0.00517 -0.00333 -0.01434 0.02552 7 3PX -0.00017 0.00837 -0.01601 -0.06152 0.01631 8 3PY -0.00466 0.01737 0.01230 0.07223 0.03690 9 3PZ 0.01225 -0.02820 -0.00607 -0.02507 0.03668 10 4XX -0.00010 0.00217 -0.00089 -0.00437 0.00157 11 4YY 0.00214 0.00037 0.00117 0.00309 -0.00777 12 4ZZ 0.00008 -0.00265 0.00010 0.00260 0.00083 13 4XY -0.00198 0.00173 0.00027 0.00082 -0.00671 14 4XZ -0.00022 -0.00064 0.00069 -0.00131 0.00156 15 4YZ -0.00367 0.00012 0.00047 0.00073 -0.01097 16 2 C 1S -0.02374 -0.00059 -0.00395 -0.00060 -0.02736 17 2S 0.04993 -0.00099 0.00775 0.00101 0.06302 18 2PX -0.01204 0.10545 0.03941 0.12510 -0.10105 19 2PY -0.02919 0.01635 -0.00076 -0.03516 0.25433 20 2PZ 0.02251 0.00100 0.04134 0.23683 0.03098 21 3S 0.05783 0.01168 0.01691 0.01219 0.09500 22 3PX -0.00312 0.04404 0.01134 0.03647 -0.04769 23 3PY -0.00934 0.01976 0.00856 -0.00709 0.07515 24 3PZ 0.02116 -0.00503 0.01306 0.08431 0.01002 25 4XX -0.00268 -0.00004 0.00022 -0.00440 0.00057 26 4YY 0.00332 0.00143 0.00081 0.00260 -0.01169 27 4ZZ -0.00431 -0.00111 -0.00159 0.00350 0.00279 28 4XY -0.00059 0.00365 0.00091 0.00120 -0.00320 29 4XZ 0.00067 0.00388 0.00245 -0.00455 -0.00024 30 4YZ 0.00094 -0.00053 0.00121 0.00457 -0.00081 31 3 C 1S 0.02373 -0.00063 -0.00396 -0.00059 0.02737 32 2S -0.04993 -0.00092 0.00777 0.00098 -0.06302 33 2PX 0.01215 0.10545 0.03942 0.12516 0.10094 34 2PY -0.02920 -0.01628 0.00079 0.03532 0.25432 35 2PZ -0.02247 0.00101 0.04133 0.23680 -0.03115 36 3S -0.05781 0.01177 0.01693 0.01214 -0.09502 37 3PX 0.00316 0.04405 0.01134 0.03650 0.04765 38 3PY -0.00936 -0.01974 -0.00855 0.00714 0.07515 39 3PZ -0.02115 -0.00502 0.01307 0.08430 -0.01008 40 4XX 0.00268 -0.00005 0.00022 -0.00440 -0.00056 41 4YY -0.00332 0.00144 0.00081 0.00260 0.01169 42 4ZZ 0.00431 -0.00111 -0.00159 0.00350 -0.00279 43 4XY -0.00059 -0.00365 -0.00091 -0.00121 -0.00320 44 4XZ -0.00067 0.00387 0.00245 -0.00454 0.00024 45 4YZ 0.00094 0.00052 -0.00121 -0.00457 -0.00081 46 4 C 1S -0.01120 0.00123 -0.00257 0.00504 0.00673 47 2S 0.02096 -0.00226 0.00789 -0.01054 -0.01763 48 2PX -0.01418 0.00932 -0.03105 -0.15433 -0.12096 49 2PY 0.01095 -0.05723 -0.03610 -0.19644 0.01495 50 2PZ -0.03530 -0.05808 -0.01678 -0.07679 -0.16403 51 3S 0.03569 -0.00524 -0.00336 -0.01433 -0.02552 52 3PX 0.00017 0.00838 -0.01600 -0.06152 -0.01628 53 3PY -0.00468 -0.01738 -0.01231 -0.07222 0.03694 54 3PZ -0.01227 -0.02817 -0.00606 -0.02507 -0.03667 55 4XX 0.00010 0.00217 -0.00088 -0.00437 -0.00156 56 4YY -0.00214 0.00037 0.00117 0.00309 0.00776 57 4ZZ -0.00008 -0.00265 0.00010 0.00260 -0.00083 58 4XY -0.00198 -0.00173 -0.00027 -0.00083 -0.00671 59 4XZ 0.00022 -0.00064 0.00069 -0.00131 -0.00156 60 4YZ -0.00367 -0.00011 -0.00047 -0.00074 -0.01097 61 5 H 1S -0.03400 0.00338 0.00881 0.01604 -0.11250 62 2S -0.02851 0.00149 0.00539 0.01588 -0.10980 63 6 H 1S 0.03402 0.00330 0.00878 0.01610 0.11250 64 2S 0.02851 0.00143 0.00537 0.01594 0.10979 65 7 C 1S 0.04335 0.00846 -0.00357 -0.00432 -0.00571 66 2S -0.08674 -0.02290 0.01068 0.00808 0.00806 67 2PX 0.13353 -0.09455 0.13116 -0.02800 0.01139 68 2PY 0.07245 0.02201 -0.00089 0.01147 -0.00262 69 2PZ 0.20087 -0.03059 0.16378 -0.02589 -0.02551 70 3S -0.13910 -0.00851 0.01256 0.01685 0.04802 71 3PX 0.03562 -0.03421 0.04726 -0.00534 0.00372 72 3PY 0.00528 0.00616 -0.00328 -0.00033 0.01918 73 3PZ 0.05306 -0.00402 0.06048 -0.00699 -0.01614 74 4XX 0.01110 0.00027 0.00659 -0.00395 0.00160 75 4YY -0.00183 0.00045 -0.00230 0.00138 -0.00149 76 4ZZ -0.00420 0.00122 -0.00650 0.00176 -0.00185 77 4XY -0.01347 0.00070 -0.00450 0.00022 -0.00121 78 4XZ 0.00595 -0.00537 0.00274 -0.00138 -0.00025 79 4YZ -0.02186 0.00208 -0.00452 0.00011 0.00320 80 8 H 1S -0.18978 0.01012 -0.08952 0.01444 0.01385 81 2S -0.14822 0.01122 -0.07276 0.00772 0.00331 82 9 C 1S -0.04334 0.00850 -0.00356 -0.00432 0.00571 83 2S 0.08673 -0.02297 0.01065 0.00807 -0.00806 84 2PX -0.13358 -0.09446 0.13120 -0.02800 -0.01139 85 2PY 0.07240 -0.02207 0.00090 -0.01149 -0.00266 86 2PZ -0.20087 -0.03043 0.16383 -0.02585 0.02553 87 3S 0.13910 -0.00861 0.01252 0.01682 -0.04801 88 3PX -0.03564 -0.03419 0.04726 -0.00534 -0.00373 89 3PY 0.00526 -0.00617 0.00329 0.00033 0.01917 90 3PZ -0.05305 -0.00397 0.06050 -0.00697 0.01614 91 4XX -0.01110 0.00028 0.00659 -0.00395 -0.00160 92 4YY 0.00182 0.00045 -0.00230 0.00138 0.00149 93 4ZZ 0.00420 0.00122 -0.00650 0.00176 0.00185 94 4XY -0.01347 -0.00069 0.00451 -0.00022 -0.00121 95 4XZ -0.00595 -0.00537 0.00274 -0.00138 0.00025 96 4YZ -0.02186 -0.00206 0.00452 -0.00011 0.00320 97 10 H 1S 0.18977 0.00997 -0.08956 0.01441 -0.01388 98 2S 0.14822 0.01111 -0.07280 0.00770 -0.00333 99 11 H 1S -0.03818 -0.00203 0.00459 0.02007 0.13986 100 2S -0.02416 0.00274 0.00596 0.01918 0.14215 101 12 H 1S 0.03818 -0.00210 0.00457 0.02002 -0.13988 102 2S 0.02417 0.00269 0.00595 0.01913 -0.14217 103 13 C 1S -0.01410 -0.00515 -0.00043 0.00003 0.00885 104 2S 0.03010 0.01139 0.00049 0.00168 -0.01673 105 2PX 0.01810 0.22936 0.07293 -0.12351 0.12750 106 2PY 0.01120 -0.01037 0.01417 0.14017 0.01426 107 2PZ 0.04244 -0.10560 -0.07155 -0.15615 0.07842 108 3S 0.04061 0.01704 0.00839 0.00238 -0.05380 109 3PX -0.00221 0.10343 0.03543 -0.05635 0.06033 110 3PY 0.00920 0.00079 0.01008 0.06579 0.03113 111 3PZ 0.02052 -0.04035 -0.02591 -0.07065 0.02681 112 4XX 0.00244 0.00088 -0.00017 -0.00463 0.00344 113 4YY -0.00212 0.00103 -0.00008 -0.00205 0.00505 114 4ZZ -0.00061 -0.00332 -0.00083 0.00507 -0.00688 115 4XY 0.00150 0.00302 0.00087 -0.00124 0.00780 116 4XZ -0.00133 0.00827 0.00354 -0.00200 -0.00167 117 4YZ 0.00352 -0.00013 -0.00057 -0.00272 0.00142 118 14 H 1S 0.03174 0.09951 0.02825 -0.06366 0.08257 119 2S 0.02296 0.06365 0.00949 -0.04915 0.07454 120 15 H 1S 0.02573 -0.12774 -0.05406 0.01220 -0.02405 121 2S 0.01200 -0.10026 -0.04367 0.00922 -0.01493 122 16 C 1S 0.01410 -0.00518 -0.00044 0.00002 -0.00885 123 2S -0.03009 0.01145 0.00051 0.00169 0.01672 124 2PX -0.01789 0.22940 0.07294 -0.12358 -0.12741 125 2PY 0.01118 0.01031 -0.01420 -0.14019 0.01426 126 2PZ -0.04256 -0.10550 -0.07151 -0.15616 -0.07835 127 3S -0.04060 0.01711 0.00841 0.00240 0.05379 128 3PX 0.00231 0.10343 0.03543 -0.05638 -0.06029 129 3PY 0.00919 -0.00082 -0.01009 -0.06578 0.03114 130 3PZ -0.02056 -0.04031 -0.02589 -0.07064 -0.02679 131 4XX -0.00244 0.00088 -0.00017 -0.00463 -0.00344 132 4YY 0.00212 0.00102 -0.00008 -0.00205 -0.00505 133 4ZZ 0.00061 -0.00332 -0.00083 0.00507 0.00687 134 4XY 0.00150 -0.00302 -0.00087 0.00124 0.00780 135 4XZ 0.00134 0.00828 0.00354 -0.00200 0.00167 136 4YZ 0.00352 0.00012 0.00057 0.00273 0.00142 137 17 H 1S -0.03166 0.09955 0.02825 -0.06372 -0.08251 138 2S -0.02291 0.06368 0.00950 -0.04921 -0.07450 139 18 H 1S -0.02584 -0.12770 -0.05405 0.01225 0.02407 140 2S -0.01208 -0.10024 -0.04366 0.00926 0.01495 141 19 O 1S 0.01679 -0.01268 0.02331 -0.00419 0.00046 142 2S -0.03654 0.02833 -0.05156 0.00895 -0.00285 143 2PX 0.20198 0.12874 -0.15376 0.02088 -0.04589 144 2PY -0.02964 0.00070 0.02246 0.01390 0.02108 145 2PZ 0.12172 0.05264 -0.18960 0.04673 0.05295 146 3S -0.08737 0.04954 -0.10460 0.01780 0.00123 147 3PX 0.10903 0.07171 -0.08060 0.01161 -0.03277 148 3PY -0.00785 0.00893 0.00850 0.00961 0.01281 149 3PZ 0.05878 0.02979 -0.10565 0.03041 0.03688 150 4XX -0.00009 -0.00067 0.00830 -0.00066 0.00101 151 4YY 0.00227 -0.00028 -0.00208 -0.00071 -0.00156 152 4ZZ 0.00539 -0.00301 0.00038 -0.00006 -0.00122 153 4XY -0.00859 -0.00644 0.00493 -0.00083 0.00145 154 4XZ 0.00199 -0.00354 0.00343 -0.00036 -0.00144 155 4YZ -0.00511 -0.00045 0.00949 -0.00241 -0.00199 156 20 O 1S -0.01680 -0.01266 0.02331 -0.00419 -0.00047 157 2S 0.03654 0.02831 -0.05157 0.00895 0.00286 158 2PX -0.20191 0.12890 -0.15371 0.02091 0.04590 159 2PY -0.02966 -0.00066 -0.02249 -0.01388 0.02102 160 2PZ -0.12173 0.05272 -0.18957 0.04671 -0.05296 161 3S 0.08737 0.04948 -0.10462 0.01779 -0.00119 162 3PX -0.10899 0.07180 -0.08057 0.01163 0.03278 163 3PY -0.00787 -0.00891 -0.00852 -0.00960 0.01277 164 3PZ -0.05879 0.02982 -0.10564 0.03040 -0.03688 165 4XX 0.00009 -0.00067 0.00830 -0.00066 -0.00101 166 4YY -0.00227 -0.00028 -0.00208 -0.00071 0.00156 167 4ZZ -0.00539 -0.00301 0.00038 -0.00006 0.00122 168 4XY -0.00858 0.00645 -0.00493 0.00083 0.00145 169 4XZ -0.00199 -0.00354 0.00343 -0.00036 0.00144 170 4YZ -0.00511 0.00045 -0.00949 0.00241 -0.00199 171 21 C 1S 0.00001 0.01987 -0.02040 -0.00014 0.00001 172 2S -0.00001 -0.04360 0.04007 0.00102 -0.00001 173 2PX 0.00005 0.00867 0.29899 -0.03914 0.00003 174 2PY 0.19148 -0.00009 -0.00001 -0.00001 -0.00993 175 2PZ -0.00010 -0.19840 0.06920 0.01122 0.00000 176 3S -0.00001 -0.05147 0.05404 0.00650 -0.00001 177 3PX 0.00001 -0.00574 0.10989 -0.00774 0.00001 178 3PY 0.08924 -0.00004 -0.00001 0.00000 0.00178 179 3PZ -0.00005 -0.08661 0.01955 0.01502 0.00000 180 4XX 0.00000 -0.00316 0.02269 -0.00375 0.00000 181 4YY 0.00000 0.01639 -0.02990 0.00468 0.00000 182 4ZZ 0.00000 -0.01230 0.00792 -0.00148 0.00000 183 4XY -0.00391 0.00000 0.00000 0.00000 -0.00212 184 4XZ 0.00000 0.00183 -0.00456 -0.00025 0.00000 185 4YZ -0.00850 0.00000 0.00000 0.00000 0.00433 186 22 H 1S 0.00003 -0.00166 0.19585 -0.02668 0.00001 187 2S 0.00002 0.00843 0.14792 -0.02503 0.00001 188 23 H 1S -0.00006 -0.12927 0.03821 0.00245 -0.00001 189 2S -0.00003 -0.07777 0.03193 -0.01651 0.00000 31 32 33 34 35 O O O O O Eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 1 1 C 1S 0.00999 -0.01764 0.01083 0.00563 0.00511 2 2S -0.02442 0.04016 -0.02195 -0.00835 -0.01106 3 2PX -0.02174 0.07886 -0.05002 -0.02593 0.06474 4 2PY -0.11436 0.19126 -0.00072 0.00044 0.08213 5 2PZ -0.06210 0.09332 -0.01745 -0.01614 -0.08544 6 3S -0.01834 0.06650 -0.07765 -0.05451 -0.01058 7 3PX -0.00345 0.03126 -0.03148 -0.02534 0.03995 8 3PY -0.03864 0.05038 -0.01269 -0.00307 0.03212 9 3PZ -0.02361 0.02974 -0.01972 -0.01899 -0.04541 10 4XX 0.00311 -0.00315 -0.00321 -0.00086 0.00326 11 4YY -0.00326 0.00571 0.00484 0.00224 0.00106 12 4ZZ 0.00360 -0.00915 0.00062 0.00079 -0.00378 13 4XY 0.00093 -0.00115 0.00197 0.00123 0.00182 14 4XZ 0.00264 -0.00609 -0.00204 -0.00113 -0.00290 15 4YZ 0.00077 -0.00278 -0.00017 0.00078 -0.00156 16 2 C 1S 0.00339 0.00256 0.00623 0.00442 0.00778 17 2S -0.00582 -0.00655 -0.01854 -0.01276 -0.01954 18 2PX 0.00252 -0.01299 -0.05238 -0.01321 0.09596 19 2PY 0.01289 -0.05039 -0.13677 -0.05871 -0.02132 20 2PZ -0.01550 -0.03912 0.03082 0.01262 -0.06735 21 3S -0.01606 -0.01082 0.01222 0.01656 -0.01464 22 3PX 0.00159 0.01052 -0.05380 -0.02955 0.05666 23 3PY 0.00481 -0.00966 -0.01683 -0.00962 -0.00985 24 3PZ -0.00693 0.01470 0.01455 0.00025 -0.04227 25 4XX 0.00094 -0.00035 -0.00514 -0.00165 -0.00137 26 4YY -0.00196 0.00346 0.00662 0.00265 0.00410 27 4ZZ 0.00151 -0.00076 -0.00026 0.00010 0.00218 28 4XY 0.00435 -0.00588 -0.00128 -0.00025 0.00135 29 4XZ -0.00133 -0.00137 -0.00401 -0.00235 -0.00624 30 4YZ 0.00223 -0.01022 0.00122 0.00048 -0.00250 31 3 C 1S 0.00338 0.00256 -0.00623 -0.00442 0.00778 32 2S -0.00581 -0.00655 0.01853 0.01276 -0.01953 33 2PX 0.00249 -0.01303 0.05234 0.01320 0.09596 34 2PY -0.01291 0.05038 -0.13677 -0.05872 0.02132 35 2PZ -0.01548 -0.03913 -0.03082 -0.01262 -0.06733 36 3S -0.01607 -0.01080 -0.01224 -0.01657 -0.01466 37 3PX 0.00157 0.01051 0.05378 0.02954 0.05667 38 3PY -0.00480 0.00966 -0.01682 -0.00961 0.00987 39 3PZ -0.00693 0.01470 -0.01456 -0.00026 -0.04226 40 4XX 0.00094 -0.00035 0.00515 0.00165 -0.00137 41 4YY -0.00197 0.00347 -0.00663 -0.00265 0.00410 42 4ZZ 0.00151 -0.00077 0.00026 -0.00010 0.00218 43 4XY -0.00435 0.00588 -0.00128 -0.00025 -0.00135 44 4XZ -0.00133 -0.00138 0.00402 0.00235 -0.00624 45 4YZ -0.00222 0.01022 0.00123 0.00048 0.00250 46 4 C 1S 0.00999 -0.01764 -0.01083 -0.00563 0.00511 47 2S -0.02442 0.04016 0.02196 0.00836 -0.01106 48 2PX -0.02174 0.07890 0.05003 0.02593 0.06474 49 2PY 0.11435 -0.19123 -0.00066 0.00047 -0.08213 50 2PZ -0.06209 0.09336 0.01749 0.01615 -0.08544 51 3S -0.01834 0.06649 0.07767 0.05451 -0.01055 52 3PX -0.00346 0.03126 0.03148 0.02534 0.03996 53 3PY 0.03862 -0.05037 -0.01266 -0.00305 -0.03213 54 3PZ -0.02361 0.02974 0.01974 0.01900 -0.04540 55 4XX 0.00311 -0.00315 0.00321 0.00086 0.00326 56 4YY -0.00326 0.00571 -0.00484 -0.00224 0.00106 57 4ZZ 0.00360 -0.00916 -0.00062 -0.00079 -0.00378 58 4XY -0.00093 0.00115 0.00197 0.00123 -0.00182 59 4XZ 0.00264 -0.00609 0.00204 0.00113 -0.00290 60 4YZ -0.00076 0.00278 -0.00017 0.00078 0.00156 61 5 H 1S 0.06114 -0.11467 0.01200 0.01066 -0.01681 62 2S 0.05781 -0.11959 0.00973 0.00875 -0.01666 63 6 H 1S 0.06113 -0.11468 -0.01200 -0.01066 -0.01680 64 2S 0.05780 -0.11960 -0.00973 -0.00875 -0.01665 65 7 C 1S -0.01689 -0.00694 0.01729 -0.03095 0.00027 66 2S 0.03769 0.01690 -0.03517 0.07035 -0.00351 67 2PX -0.11956 -0.02817 0.05554 0.07432 -0.12388 68 2PY 0.23110 0.11831 0.00838 0.00356 -0.18250 69 2PZ 0.09959 0.03291 -0.08250 0.04469 0.12772 70 3S 0.05887 0.02341 -0.07142 0.10612 -0.00159 71 3PX -0.05942 -0.01763 0.05557 -0.00859 -0.08671 72 3PY 0.05969 0.02882 -0.01930 0.05217 -0.05864 73 3PZ 0.04602 0.00577 -0.03759 -0.01251 0.08091 74 4XX -0.01016 -0.00359 0.00612 0.00543 -0.00039 75 4YY 0.00909 0.00439 0.00395 -0.01151 -0.00544 76 4ZZ -0.00693 -0.00473 -0.00789 0.00274 0.00897 77 4XY -0.00675 -0.00170 -0.00604 0.00330 -0.00188 78 4XZ -0.00732 -0.00269 -0.00250 0.00900 0.00648 79 4YZ -0.00407 -0.00262 0.00412 0.00351 0.00620 80 8 H 1S -0.10332 -0.05197 0.00693 0.00527 0.04078 81 2S -0.09582 -0.05555 0.01354 -0.00959 0.05590 82 9 C 1S -0.01689 -0.00694 -0.01729 0.03094 0.00027 83 2S 0.03769 0.01690 0.03518 -0.07035 -0.00351 84 2PX -0.11955 -0.02816 -0.05554 -0.07431 -0.12389 85 2PY -0.23108 -0.11831 0.00833 0.00353 0.18252 86 2PZ 0.09962 0.03292 0.08249 -0.04469 0.12769 87 3S 0.05887 0.02340 0.07143 -0.10611 -0.00159 88 3PX -0.05941 -0.01762 -0.05557 0.00860 -0.08671 89 3PY -0.05968 -0.02881 -0.01931 0.05217 0.05865 90 3PZ 0.04602 0.00577 0.03759 0.01250 0.08090 91 4XX -0.01016 -0.00358 -0.00612 -0.00543 -0.00040 92 4YY 0.00909 0.00439 -0.00395 0.01151 -0.00544 93 4ZZ -0.00694 -0.00473 0.00789 -0.00274 0.00897 94 4XY 0.00675 0.00170 -0.00604 0.00330 0.00188 95 4XZ -0.00732 -0.00269 0.00250 -0.00900 0.00648 96 4YZ 0.00406 0.00262 0.00412 0.00351 -0.00620 97 10 H 1S -0.10332 -0.05196 -0.00695 -0.00528 0.04079 98 2S -0.09582 -0.05554 -0.01356 0.00958 0.05590 99 11 H 1S -0.01388 0.03208 -0.07865 -0.03237 0.02009 100 2S -0.01013 0.03590 -0.08719 -0.02908 0.02220 101 12 H 1S -0.01387 0.03208 0.07864 0.03235 0.02009 102 2S -0.01011 0.03590 0.08717 0.02906 0.02221 103 13 C 1S -0.00305 0.02068 -0.00248 -0.00130 0.00272 104 2S 0.00755 -0.04515 -0.00037 0.00386 -0.00793 105 2PX -0.08124 0.04525 0.15596 0.08160 -0.08060 106 2PY -0.07394 0.21893 -0.01043 -0.00255 -0.04208 107 2PZ -0.00718 0.16427 -0.09246 -0.04275 0.06563 108 3S 0.00372 -0.08487 0.04620 -0.00037 0.00102 109 3PX -0.03277 0.01865 0.06140 0.02248 -0.03263 110 3PY -0.03468 0.09034 -0.04179 -0.01345 -0.01866 111 3PZ -0.01609 0.08314 -0.06035 -0.02688 0.02493 112 4XX -0.00435 0.01048 0.00123 0.00088 -0.00330 113 4YY 0.00171 -0.00682 -0.00236 -0.00079 0.00059 114 4ZZ 0.00110 0.00220 -0.00012 -0.00014 0.00286 115 4XY -0.00073 0.00052 0.01121 0.00586 -0.00004 116 4XZ -0.00447 -0.00227 0.00668 0.00433 -0.00977 117 4YZ 0.00023 0.00023 -0.00379 -0.00186 0.00002 118 14 H 1S -0.06090 0.08548 0.08475 0.04662 -0.05425 119 2S -0.04165 0.08605 0.09770 0.06872 -0.05667 120 15 H 1S 0.02004 0.07976 -0.11098 -0.05662 0.05820 121 2S 0.02532 0.07538 -0.09567 -0.05375 0.06180 122 16 C 1S -0.00305 0.02069 0.00249 0.00130 0.00272 123 2S 0.00755 -0.04516 0.00035 -0.00386 -0.00792 124 2PX -0.08121 0.04530 -0.15596 -0.08160 -0.08066 125 2PY 0.07394 -0.21890 -0.01049 -0.00259 0.04210 126 2PZ -0.00720 0.16430 0.09247 0.04275 0.06566 127 3S 0.00370 -0.08486 -0.04622 0.00036 0.00103 128 3PX -0.03274 0.01867 -0.06141 -0.02248 -0.03264 129 3PY 0.03467 -0.09032 -0.04181 -0.01346 0.01866 130 3PZ -0.01608 0.08315 0.06037 0.02688 0.02497 131 4XX -0.00435 0.01049 -0.00122 -0.00088 -0.00329 132 4YY 0.00171 -0.00682 0.00236 0.00078 0.00059 133 4ZZ 0.00110 0.00220 0.00012 0.00014 0.00286 134 4XY 0.00073 -0.00053 0.01121 0.00585 0.00004 135 4XZ -0.00447 -0.00227 -0.00668 -0.00433 -0.00978 136 4YZ -0.00023 -0.00022 -0.00379 -0.00186 -0.00002 137 17 H 1S -0.06089 0.08554 -0.08470 -0.04660 -0.05426 138 2S -0.04165 0.08610 -0.09764 -0.06869 -0.05670 139 18 H 1S 0.02004 0.07970 0.11101 0.05664 0.05825 140 2S 0.02532 0.07532 0.09569 0.05376 0.06184 141 19 O 1S -0.03751 -0.01425 0.01759 -0.03612 0.01841 142 2S 0.07463 0.02607 -0.03963 0.07271 -0.03595 143 2PX 0.04362 0.02396 -0.17540 0.06751 -0.13863 144 2PY 0.20893 0.08341 -0.09706 0.41171 -0.10602 145 2PZ 0.11687 0.03175 0.20956 0.03325 0.09790 146 3S 0.17861 0.07432 -0.06340 0.13345 -0.08451 147 3PX 0.02996 0.01451 -0.12785 0.04962 -0.09598 148 3PY 0.12845 0.05036 -0.06182 0.27483 -0.06919 149 3PZ 0.07702 0.02160 0.13955 0.02378 0.06029 150 4XX 0.00403 0.00040 0.00513 0.00060 0.01004 151 4YY -0.01542 -0.00641 0.00348 -0.02029 0.00698 152 4ZZ -0.00532 -0.00242 -0.00345 0.00181 -0.00747 153 4XY -0.00010 0.00003 0.00861 -0.00813 0.00211 154 4XZ -0.00067 -0.00041 -0.00243 -0.00199 -0.00135 155 4YZ -0.00249 0.00081 -0.00771 -0.00315 -0.00640 156 20 O 1S -0.03751 -0.01425 -0.01760 0.03612 0.01841 157 2S 0.07463 0.02607 0.03964 -0.07271 -0.03595 158 2PX 0.04358 0.02394 0.17541 -0.06750 -0.13861 159 2PY -0.20891 -0.08341 -0.09715 0.41169 0.10605 160 2PZ 0.11695 0.03179 -0.20953 -0.03333 0.09785 161 3S 0.17861 0.07432 0.06344 -0.13344 -0.08451 162 3PX 0.02993 0.01449 0.12786 -0.04962 -0.09596 163 3PY -0.12844 -0.05036 -0.06187 0.27482 0.06921 164 3PZ 0.07707 0.02163 -0.13953 -0.02383 0.06026 165 4XX 0.00403 0.00040 -0.00513 -0.00060 0.01004 166 4YY -0.01542 -0.00641 -0.00348 0.02028 0.00698 167 4ZZ -0.00532 -0.00242 0.00345 -0.00181 -0.00747 168 4XY 0.00010 -0.00003 0.00861 -0.00813 -0.00210 169 4XZ -0.00067 -0.00041 0.00243 0.00199 -0.00135 170 4YZ 0.00249 -0.00081 -0.00771 -0.00315 0.00640 171 21 C 1S 0.03130 0.01593 0.00000 0.00000 -0.02086 172 2S -0.07640 -0.03965 -0.00001 0.00000 0.05254 173 2PX 0.15448 0.07159 0.00002 0.00001 0.06518 174 2PY 0.00000 0.00000 0.06915 -0.17973 -0.00002 175 2PZ 0.01809 -0.00013 -0.00001 0.00002 -0.17945 176 3S -0.08254 -0.04563 -0.00001 0.00000 0.06788 177 3PX 0.06702 0.03035 0.00001 0.00001 0.00660 178 3PY 0.00000 0.00000 0.02101 -0.00551 0.00000 179 3PZ 0.02679 -0.00025 0.00000 0.00000 -0.04819 180 4XX 0.00403 0.00156 0.00000 0.00000 0.01842 181 4YY 0.01126 0.00388 0.00000 0.00000 -0.00293 182 4ZZ -0.01304 -0.00461 0.00000 0.00000 -0.01775 183 4XY 0.00000 0.00000 -0.01651 0.01811 0.00000 184 4XZ -0.00785 -0.00305 0.00000 0.00000 0.00391 185 4YZ 0.00000 0.00000 0.00762 0.01714 0.00000 186 22 H 1S 0.05864 0.02633 0.00000 0.00000 0.10328 187 2S 0.06677 0.02973 0.00001 0.00000 0.09892 188 23 H 1S -0.05619 -0.02391 0.00000 0.00000 -0.12006 189 2S -0.05455 -0.01111 0.00000 0.00000 -0.15195 36 37 38 39 40 O O O O O Eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 1 1 C 1S -0.00476 0.00273 -0.00196 -0.01120 0.00590 2 2S 0.00545 -0.01589 0.00790 0.02347 -0.01967 3 2PX -0.04992 -0.14856 0.00082 -0.19343 0.11958 4 2PY 0.00449 0.01657 0.21061 0.00890 0.02875 5 2PZ -0.05529 -0.12126 -0.02505 0.20518 -0.15110 6 3S 0.04962 0.07021 -0.00323 0.05553 0.04887 7 3PX -0.00355 -0.02662 -0.00320 -0.12749 0.12076 8 3PY 0.02036 0.04052 0.07793 -0.00527 0.07359 9 3PZ -0.00506 -0.00321 -0.02233 0.13575 -0.09139 10 4XX 0.00022 -0.00152 -0.00351 -0.00665 0.01019 11 4YY -0.00207 -0.00040 0.00856 0.00362 -0.00345 12 4ZZ 0.00243 0.00732 -0.00764 0.00066 -0.00537 13 4XY 0.00501 0.01190 -0.00292 -0.00789 -0.00667 14 4XZ 0.00311 0.00451 -0.00649 -0.00104 0.00071 15 4YZ 0.00530 0.00993 -0.00311 0.00356 0.01174 16 2 C 1S -0.01043 0.00118 0.00072 0.01248 -0.01316 17 2S 0.02696 0.00313 -0.00765 -0.02322 0.02808 18 2PX 0.08862 0.10024 0.06201 -0.12501 0.25643 19 2PY 0.05357 0.02356 -0.18182 -0.07743 0.08082 20 2PZ 0.10174 0.23178 -0.05572 0.04045 -0.16000 21 3S 0.02197 -0.05079 0.02049 -0.06291 0.04144 22 3PX 0.04269 0.04286 0.02755 -0.07268 0.19394 23 3PY 0.01134 -0.02969 -0.04898 -0.05954 0.02273 24 3PZ 0.03863 0.09630 -0.02299 0.03569 -0.14706 25 4XX -0.00065 -0.00141 -0.00777 0.01107 -0.00722 26 4YY -0.00225 -0.00268 0.02072 0.00379 -0.00184 27 4ZZ 0.00156 0.00579 -0.00930 -0.01078 0.00812 28 4XY 0.00278 0.00455 -0.00177 -0.00378 0.00203 29 4XZ 0.00614 -0.00381 -0.00470 -0.00194 -0.00293 30 4YZ 0.00326 0.00689 0.00267 0.00447 -0.00138 31 3 C 1S 0.01043 -0.00118 0.00072 0.01248 0.01316 32 2S -0.02695 -0.00313 -0.00765 -0.02322 -0.02810 33 2PX -0.08863 -0.10029 0.06193 -0.12503 -0.25640 34 2PY 0.05356 0.02339 0.18182 0.07743 0.08080 35 2PZ -0.10171 -0.23176 -0.05590 0.04047 0.15997 36 3S -0.02194 0.05075 0.02050 -0.06287 -0.04139 37 3PX -0.04269 -0.04288 0.02754 -0.07269 -0.19393 38 3PY 0.01133 -0.02974 0.04896 0.05952 0.02270 39 3PZ -0.03861 -0.09629 -0.02306 0.03570 0.14702 40 4XX 0.00064 0.00142 -0.00777 0.01107 0.00724 41 4YY 0.00226 0.00267 0.02072 0.00379 0.00184 42 4ZZ -0.00156 -0.00578 -0.00930 -0.01078 -0.00813 43 4XY 0.00278 0.00455 0.00177 0.00378 0.00203 44 4XZ -0.00614 0.00381 -0.00469 -0.00194 0.00293 45 4YZ 0.00326 0.00689 -0.00267 -0.00447 -0.00138 46 4 C 1S 0.00476 -0.00272 -0.00196 -0.01120 -0.00590 47 2S -0.00545 0.01588 0.00791 0.02347 0.01966 48 2PX 0.04989 0.14857 0.00095 -0.19344 -0.11974 49 2PY 0.00447 0.01675 -0.21060 -0.00891 0.02877 50 2PZ 0.05528 0.12128 -0.02496 0.20518 0.15120 51 3S -0.04963 -0.07020 -0.00325 0.05551 -0.04889 52 3PX 0.00353 0.02662 -0.00315 -0.12751 -0.12090 53 3PY 0.02035 0.04058 -0.07791 0.00527 0.07359 54 3PZ 0.00506 0.00322 -0.02231 0.13575 0.09147 55 4XX -0.00023 0.00152 -0.00351 -0.00666 -0.01018 56 4YY 0.00207 0.00040 0.00856 0.00363 0.00345 57 4ZZ -0.00243 -0.00732 -0.00764 0.00066 0.00536 58 4XY 0.00501 0.01190 0.00292 0.00789 -0.00667 59 4XZ -0.00311 -0.00451 -0.00650 -0.00105 -0.00071 60 4YZ 0.00530 0.00992 0.00311 -0.00356 0.01174 61 5 H 1S 0.05628 0.12074 -0.06925 -0.02891 0.02584 62 2S 0.06642 0.15114 -0.08107 -0.03231 0.05062 63 6 H 1S -0.05628 -0.12069 -0.06932 -0.02891 -0.02584 64 2S -0.06642 -0.15109 -0.08116 -0.03231 -0.05062 65 7 C 1S 0.00394 -0.00532 0.00345 -0.01309 0.00046 66 2S -0.01437 0.00844 -0.00539 0.03296 -0.00360 67 2PX 0.06826 -0.04153 0.04073 -0.03638 -0.07542 68 2PY 0.02131 -0.01543 0.07046 -0.02276 0.01349 69 2PZ -0.03286 0.00484 -0.01754 -0.00900 0.10147 70 3S 0.03893 0.03293 -0.01008 0.03756 -0.00172 71 3PX 0.06157 -0.01582 0.02907 -0.01482 -0.08059 72 3PY 0.04198 -0.00392 0.02060 -0.01828 -0.01806 73 3PZ -0.00484 0.02486 -0.01761 0.00808 0.07068 74 4XX 0.01180 -0.00671 0.00323 -0.01368 0.00968 75 4YY -0.00249 0.00149 0.00236 0.00225 -0.00211 76 4ZZ -0.00724 0.00411 -0.00537 0.00947 -0.00515 77 4XY -0.00318 0.00175 0.00108 0.00084 0.00516 78 4XZ -0.00161 -0.00018 -0.00258 0.00409 -0.00505 79 4YZ 0.00352 -0.00072 -0.00251 0.00145 -0.00740 80 8 H 1S -0.01308 0.01730 -0.03246 0.04365 -0.06509 81 2S -0.00241 0.01916 -0.03077 0.03396 -0.07002 82 9 C 1S -0.00394 0.00532 0.00346 -0.01309 -0.00047 83 2S 0.01438 -0.00844 -0.00540 0.03296 0.00362 84 2PX -0.06827 0.04150 0.04075 -0.03638 0.07521 85 2PY 0.02132 -0.01537 -0.07047 0.02276 0.01356 86 2PZ 0.03286 -0.00483 -0.01753 -0.00901 -0.10130 87 3S -0.03893 -0.03292 -0.01008 0.03755 0.00183 88 3PX -0.06158 0.01580 0.02908 -0.01482 0.08046 89 3PY 0.04198 -0.00391 -0.02062 0.01828 -0.01800 90 3PZ 0.00484 -0.02485 -0.01762 0.00808 -0.07055 91 4XX -0.01180 0.00671 0.00324 -0.01368 -0.00966 92 4YY 0.00250 -0.00149 0.00236 0.00225 0.00210 93 4ZZ 0.00724 -0.00410 -0.00537 0.00947 0.00514 94 4XY -0.00318 0.00175 -0.00108 -0.00084 0.00517 95 4XZ 0.00162 0.00018 -0.00258 0.00409 0.00504 96 4YZ 0.00352 -0.00072 0.00251 -0.00145 -0.00741 97 10 H 1S 0.01309 -0.01727 -0.03247 0.04364 0.06507 98 2S 0.00241 -0.01913 -0.03077 0.03395 0.06996 99 11 H 1S 0.02694 0.02556 0.15225 0.03722 0.02188 100 2S 0.04165 0.03565 0.16879 0.04308 0.05192 101 12 H 1S -0.02691 -0.02566 0.15224 0.03721 -0.02189 102 2S -0.04163 -0.03576 0.16878 0.04308 -0.05194 103 13 C 1S 0.00999 0.00302 -0.00649 0.00204 0.00752 104 2S -0.02397 -0.00984 0.01910 -0.00731 -0.00935 105 2PX -0.14176 0.16975 -0.00746 0.05503 0.07889 106 2PY -0.01372 -0.01026 -0.27372 -0.09271 0.01323 107 2PZ 0.17318 0.18129 0.03446 0.01722 -0.03512 108 3S -0.05250 -0.02785 0.00791 -0.01557 -0.09909 109 3PX -0.07492 0.08647 -0.00315 0.01733 0.04012 110 3PY -0.01214 0.00222 -0.13289 -0.06110 0.01255 111 3PZ 0.06069 0.11412 0.03288 -0.01012 -0.01886 112 4XX 0.00129 0.00941 -0.00760 0.00247 0.00621 113 4YY 0.00038 -0.00084 0.01218 0.00278 0.00398 114 4ZZ 0.00066 -0.00559 -0.00679 -0.00717 -0.00915 115 4XY -0.00981 0.01125 -0.00067 -0.00033 0.00312 116 4XZ -0.00982 0.00251 -0.00308 0.00570 0.01275 117 4YZ 0.01006 0.01132 -0.00382 -0.00204 -0.00325 118 14 H 1S -0.06153 0.13921 -0.06445 0.01833 0.06723 119 2S -0.01786 0.12497 -0.06733 0.04702 0.11834 120 15 H 1S 0.14061 0.00341 -0.03764 -0.04876 -0.08655 121 2S 0.14961 -0.00225 -0.04298 -0.04234 -0.10177 122 16 C 1S -0.01000 -0.00302 -0.00649 0.00204 -0.00751 123 2S 0.02398 0.00983 0.01911 -0.00732 0.00931 124 2PX 0.14175 -0.16972 -0.00764 0.05503 -0.07888 125 2PY -0.01368 -0.01049 0.27372 0.09271 0.01319 126 2PZ -0.17318 -0.18132 0.03432 0.01722 0.03515 127 3S 0.05249 0.02785 0.00793 -0.01555 0.09904 128 3PX 0.07491 -0.08645 -0.00324 0.01733 -0.04012 129 3PY -0.01211 0.00210 0.13290 0.06111 0.01253 130 3PZ -0.06069 -0.11415 0.03280 -0.01014 0.01889 131 4XX -0.00131 -0.00940 -0.00760 0.00246 -0.00619 132 4YY -0.00038 0.00084 0.01219 0.00278 -0.00399 133 4ZZ -0.00066 0.00559 -0.00678 -0.00717 0.00915 134 4XY -0.00981 0.01125 0.00068 0.00033 0.00312 135 4XZ 0.00982 -0.00252 -0.00308 0.00570 -0.01276 136 4YZ 0.01006 0.01132 0.00382 0.00204 -0.00325 137 17 H 1S 0.06148 -0.13918 -0.06459 0.01832 -0.06720 138 2S 0.01782 -0.12494 -0.06747 0.04701 -0.11832 139 18 H 1S -0.14062 -0.00334 -0.03758 -0.04875 0.08658 140 2S -0.14962 0.00232 -0.04291 -0.04231 0.10184 141 19 O 1S -0.00440 0.00153 -0.00621 0.00387 0.00233 142 2S 0.00431 -0.00464 0.01234 -0.00699 -0.00184 143 2PX -0.17415 0.06323 0.06116 -0.10719 -0.07172 144 2PY 0.09836 -0.05456 0.03245 -0.00040 0.00157 145 2PZ 0.24696 -0.11973 -0.06062 0.16846 0.07447 146 3S 0.03609 0.00557 0.02749 -0.02268 -0.02605 147 3PX -0.13312 0.04309 0.04361 -0.07748 -0.06043 148 3PY 0.06159 -0.03945 0.02183 0.00023 0.00652 149 3PZ 0.16747 -0.08424 -0.04205 0.12559 0.06601 150 4XX 0.00451 -0.00313 -0.00401 0.00662 -0.00115 151 4YY -0.00626 0.00197 -0.00166 0.00057 0.00071 152 4ZZ -0.00321 0.00022 0.00221 -0.00374 0.00435 153 4XY 0.00615 -0.00148 -0.00085 0.00285 0.00244 154 4XZ -0.00110 0.00036 0.00081 -0.00131 0.00043 155 4YZ -0.01005 0.00528 0.00312 -0.00633 -0.00287 156 20 O 1S 0.00440 -0.00152 -0.00621 0.00387 -0.00232 157 2S -0.00431 0.00462 0.01234 -0.00699 0.00183 158 2PX 0.17413 -0.06328 0.06112 -0.10721 0.07193 159 2PY 0.09832 -0.05451 -0.03248 0.00043 0.00158 160 2PZ -0.24695 0.11979 -0.06054 0.16849 -0.07472 161 3S -0.03609 -0.00560 0.02748 -0.02268 0.02597 162 3PX 0.13311 -0.04312 0.04359 -0.07749 0.06060 163 3PY 0.06156 -0.03942 -0.02185 -0.00021 0.00652 164 3PZ -0.16746 0.08428 -0.04200 0.12561 -0.06621 165 4XX -0.00450 0.00313 -0.00401 0.00662 0.00115 166 4YY 0.00626 -0.00197 -0.00166 0.00057 -0.00071 167 4ZZ 0.00321 -0.00022 0.00221 -0.00374 -0.00434 168 4XY 0.00615 -0.00148 0.00085 -0.00285 0.00245 169 4XZ 0.00109 -0.00037 0.00081 -0.00131 -0.00043 170 4YZ -0.01005 0.00528 -0.00312 0.00633 -0.00288 171 21 C 1S 0.00000 0.00000 0.00483 -0.00071 0.00000 172 2S 0.00000 0.00000 -0.01383 0.00372 0.00001 173 2PX 0.00000 0.00002 -0.03288 0.07149 -0.00004 174 2PY -0.01506 -0.00163 0.00000 -0.00001 0.00730 175 2PZ 0.00000 -0.00004 0.08194 -0.11324 0.00001 176 3S 0.00000 0.00001 -0.01435 0.00063 0.00002 177 3PX 0.00000 0.00000 -0.00509 0.00276 -0.00001 178 3PY 0.01074 -0.00629 0.00000 0.00000 0.01241 179 3PZ 0.00000 -0.00001 0.02067 -0.01324 -0.00004 180 4XX 0.00000 0.00000 -0.00861 0.01578 -0.00001 181 4YY 0.00000 0.00000 -0.00007 0.00385 0.00000 182 4ZZ 0.00000 0.00000 0.00936 -0.02004 0.00001 183 4XY -0.00912 0.00346 0.00000 0.00000 -0.00582 184 4XZ 0.00000 0.00000 -0.00054 -0.00058 0.00000 185 4YZ 0.01719 -0.00728 0.00000 0.00000 0.00599 186 22 H 1S 0.00000 0.00002 -0.04716 0.08540 -0.00005 187 2S 0.00000 0.00002 -0.05042 0.11070 -0.00008 188 23 H 1S 0.00000 -0.00003 0.05915 -0.10844 0.00005 189 2S -0.00001 -0.00003 0.07279 -0.14170 0.00009 41 42 43 44 45 O V V V V Eigenvalues -- -0.18560 -0.00699 0.01019 0.08379 0.11232 1 1 C 1S -0.00195 0.00460 -0.00663 0.02285 -0.02044 2 2S 0.00984 -0.00465 0.01376 -0.05095 0.02314 3 2PX 0.15354 -0.12051 -0.20336 0.03992 -0.07623 4 2PY 0.02331 -0.03532 -0.00584 0.03603 -0.05712 5 2PZ -0.11262 0.10321 0.15774 0.02658 -0.09753 6 3S 0.02463 -0.03353 -0.00387 -0.24358 0.42065 7 3PX 0.12915 -0.17284 -0.30021 0.08827 -0.15508 8 3PY 0.00714 -0.02151 -0.06006 0.06202 -0.11731 9 3PZ -0.08408 0.14999 0.17044 0.09427 -0.19297 10 4XX -0.00252 0.01610 -0.00011 -0.00056 0.00123 11 4YY 0.00188 -0.00378 -0.00175 -0.00387 -0.00098 12 4ZZ 0.00268 -0.00941 -0.00076 0.00528 -0.00295 13 4XY 0.00496 -0.00829 0.01075 0.00494 -0.00731 14 4XZ 0.00085 0.00539 -0.00099 0.00230 -0.00121 15 4YZ -0.00558 0.01374 -0.00905 0.00596 -0.00807 16 2 C 1S -0.00473 -0.02868 0.00881 0.02362 -0.04189 17 2S 0.02223 0.05166 -0.04384 -0.04894 0.06232 18 2PX -0.03694 0.29282 -0.00786 -0.00127 0.03383 19 2PY -0.00634 0.09312 -0.01682 0.07481 -0.08530 20 2PZ 0.02556 -0.18156 0.01177 0.00261 -0.01081 21 3S -0.04324 0.21355 0.08579 -0.26267 0.59801 22 3PX -0.01507 0.37271 -0.00147 0.00400 0.12819 23 3PY -0.03918 0.10312 0.02700 0.16937 -0.23975 24 3PZ 0.04466 -0.21537 0.03740 0.04879 0.06928 25 4XX -0.01126 0.00019 0.01993 -0.00062 -0.00327 26 4YY 0.00295 -0.00195 -0.00423 0.00824 -0.00911 27 4ZZ 0.00571 -0.00747 -0.01352 -0.00332 0.00293 28 4XY -0.00115 -0.00500 0.00005 -0.00252 0.00055 29 4XZ 0.00523 0.00384 -0.00879 -0.00656 -0.00084 30 4YZ -0.00006 0.00467 -0.00028 0.00384 0.00171 31 3 C 1S -0.00471 -0.02868 -0.00879 0.02362 -0.04188 32 2S 0.02220 0.05170 0.04379 -0.04895 0.06230 33 2PX -0.03719 0.29285 0.00757 -0.00130 0.03377 34 2PY 0.00642 -0.09313 -0.01673 -0.07478 0.08531 35 2PZ 0.02572 -0.18158 -0.01159 0.00264 -0.01081 36 3S -0.04328 0.21339 -0.08598 -0.26256 0.59803 37 3PX -0.01529 0.37271 0.00106 0.00394 0.12808 38 3PY 0.03919 -0.10307 0.02711 -0.16935 0.23974 39 3PZ 0.04481 -0.21543 -0.03718 0.04885 0.06926 40 4XX -0.01125 0.00018 -0.01993 -0.00063 -0.00327 41 4YY 0.00295 -0.00194 0.00423 0.00824 -0.00911 42 4ZZ 0.00570 -0.00745 0.01353 -0.00331 0.00293 43 4XY 0.00115 0.00501 0.00004 0.00251 -0.00055 44 4XZ 0.00524 0.00385 0.00879 -0.00656 -0.00084 45 4YZ 0.00006 -0.00467 -0.00027 -0.00384 -0.00171 46 4 C 1S -0.00195 0.00460 0.00662 0.02285 -0.02043 47 2S 0.00986 -0.00466 -0.01375 -0.05096 0.02313 48 2PX 0.15340 -0.12033 0.20347 0.03997 -0.07619 49 2PY -0.02327 0.03531 -0.00586 -0.03602 0.05710 50 2PZ -0.11247 0.10307 -0.15785 0.02654 -0.09757 51 3S 0.02456 -0.03351 0.00392 -0.24365 0.42053 52 3PX 0.12901 -0.17258 0.30037 0.08834 -0.15505 53 3PY -0.00705 0.02144 -0.06006 -0.06202 0.11729 54 3PZ -0.08399 0.14985 -0.17060 0.09419 -0.19304 55 4XX -0.00253 0.01610 0.00009 -0.00056 0.00122 56 4YY 0.00188 -0.00378 0.00175 -0.00387 -0.00097 57 4ZZ 0.00269 -0.00941 0.00077 0.00528 -0.00295 58 4XY -0.00497 0.00830 0.01074 -0.00493 0.00732 59 4XZ 0.00085 0.00539 0.00099 0.00230 -0.00122 60 4YZ 0.00559 -0.01374 -0.00904 -0.00596 0.00807 61 5 H 1S -0.00339 0.02130 -0.01093 0.02993 -0.02733 62 2S -0.00395 0.06245 -0.06756 0.37816 -0.61041 63 6 H 1S -0.00342 0.02131 0.01090 0.02993 -0.02733 64 2S -0.00400 0.06250 0.06746 0.37816 -0.61038 65 7 C 1S 0.01561 0.01164 -0.05213 0.01390 -0.00960 66 2S -0.02637 -0.03778 0.11168 -0.04165 0.00095 67 2PX 0.21996 0.15856 -0.23739 0.01567 -0.06759 68 2PY 0.08632 0.03379 -0.07431 0.03086 -0.05607 69 2PZ -0.17704 -0.09897 0.20982 0.03479 -0.11987 70 3S -0.11585 0.00294 0.27489 -0.14094 0.29367 71 3PX 0.14332 0.20291 -0.31520 0.07929 -0.14861 72 3PY 0.07610 0.00765 -0.23624 0.04995 -0.12632 73 3PZ -0.13602 -0.07996 0.11712 0.10462 -0.27849 74 4XX -0.00838 0.00551 -0.00422 0.00188 0.00358 75 4YY 0.00091 -0.00097 -0.00407 -0.00079 -0.00558 76 4ZZ 0.01024 0.00183 -0.00641 0.00347 -0.00128 77 4XY 0.01162 0.01369 0.01143 0.00153 -0.00287 78 4XZ 0.00280 -0.01142 -0.00574 -0.00155 0.00413 79 4YZ -0.01258 -0.01066 -0.00815 0.00259 -0.01277 80 8 H 1S 0.00981 -0.02418 -0.06323 0.00918 -0.03359 81 2S 0.04014 -0.06002 -0.35371 0.28070 -0.60417 82 9 C 1S 0.01561 0.01169 0.05212 0.01389 -0.00961 83 2S -0.02636 -0.03789 -0.11163 -0.04163 0.00099 84 2PX 0.22004 0.15881 0.23723 0.01564 -0.06762 85 2PY -0.08634 -0.03388 -0.07430 -0.03084 0.05608 86 2PZ -0.17714 -0.09919 -0.20972 0.03481 -0.11982 87 3S -0.11583 0.00271 -0.27487 -0.14090 0.29371 88 3PX 0.14341 0.20321 0.31498 0.07921 -0.14870 89 3PY -0.07614 -0.00788 -0.23625 -0.04992 0.12634 90 3PZ -0.13609 -0.08007 -0.11702 0.10460 -0.27845 91 4XX -0.00839 0.00552 0.00422 0.00188 0.00358 92 4YY 0.00092 -0.00096 0.00407 -0.00079 -0.00558 93 4ZZ 0.01024 0.00183 0.00642 0.00347 -0.00129 94 4XY -0.01161 -0.01368 0.01145 -0.00154 0.00287 95 4XZ 0.00281 -0.01141 0.00575 -0.00155 0.00413 96 4YZ 0.01257 0.01066 -0.00816 -0.00258 0.01277 97 10 H 1S 0.00988 -0.02411 0.06325 0.00918 -0.03361 98 2S 0.04021 -0.05967 0.35374 0.28064 -0.60424 99 11 H 1S 0.01304 -0.01334 0.01335 0.02888 -0.02885 100 2S 0.00692 -0.05553 0.01293 0.42885 -0.62079 101 12 H 1S 0.01302 -0.01335 -0.01335 0.02888 -0.02884 102 2S 0.00687 -0.05556 -0.01293 0.42891 -0.62081 103 13 C 1S -0.01156 0.01411 -0.01543 0.05242 0.00920 104 2S 0.02704 -0.02557 0.03232 -0.07738 -0.00302 105 2PX -0.00736 0.01028 -0.02052 -0.09420 -0.10190 106 2PY -0.00756 0.01793 0.02725 -0.05153 -0.02530 107 2PZ -0.04304 0.02625 -0.05414 -0.08094 0.00530 108 3S 0.03909 -0.12988 0.14386 -0.73825 -0.26475 109 3PX -0.01334 0.01220 -0.05390 -0.18145 -0.21142 110 3PY -0.00260 -0.01347 0.04797 -0.19718 -0.15831 111 3PZ -0.03374 0.01980 -0.04197 -0.16090 0.07299 112 4XX -0.00182 -0.00651 -0.00243 0.01073 0.00045 113 4YY 0.00255 -0.00565 0.00082 -0.00368 -0.00067 114 4ZZ -0.00268 0.01496 0.00075 0.00227 -0.00187 115 4XY 0.00040 0.00587 -0.00102 0.00322 0.00055 116 4XZ 0.00393 -0.01387 0.00245 0.00026 0.00083 117 4YZ -0.00100 0.00202 -0.00226 0.00682 -0.00837 118 14 H 1S 0.00226 -0.02836 -0.00548 0.03639 0.00739 119 2S 0.02560 -0.04312 -0.00646 0.66995 0.35017 120 15 H 1S -0.01970 0.06087 -0.01287 0.01247 -0.01633 121 2S -0.04994 0.20034 -0.09840 0.34456 -0.17679 122 16 C 1S -0.01157 0.01411 0.01541 0.05242 0.00920 123 2S 0.02705 -0.02559 -0.03229 -0.07738 -0.00302 124 2PX -0.00743 0.01030 0.02050 -0.09419 -0.10188 125 2PY 0.00756 -0.01787 0.02727 0.05154 0.02531 126 2PZ -0.04301 0.02632 0.05412 -0.08097 0.00527 127 3S 0.03922 -0.12994 -0.14373 -0.73834 -0.26475 128 3PX -0.01337 0.01226 0.05387 -0.18145 -0.21143 129 3PY 0.00261 0.01357 0.04797 0.19722 0.15840 130 3PZ -0.03372 0.01990 0.04196 -0.16108 0.07280 131 4XX -0.00183 -0.00650 0.00244 0.01073 0.00045 132 4YY 0.00255 -0.00565 -0.00081 -0.00369 -0.00067 133 4ZZ -0.00267 0.01495 -0.00076 0.00228 -0.00187 134 4XY -0.00040 -0.00587 -0.00101 -0.00322 -0.00055 135 4XZ 0.00392 -0.01388 -0.00243 0.00026 0.00083 136 4YZ 0.00099 -0.00202 -0.00226 -0.00681 0.00837 137 17 H 1S 0.00219 -0.02834 0.00552 0.03639 0.00738 138 2S 0.02545 -0.04311 0.00654 0.67012 0.35017 139 18 H 1S -0.01961 0.06087 0.01280 0.01248 -0.01631 140 2S -0.04985 0.20040 0.09815 0.34461 -0.17668 141 19 O 1S -0.00598 0.00573 -0.01756 0.01154 -0.00907 142 2S 0.00548 -0.00821 0.04328 -0.03192 0.00991 143 2PX -0.18585 -0.01621 -0.12506 0.01592 -0.06026 144 2PY 0.02667 0.01482 -0.01591 0.01248 -0.02723 145 2PZ 0.21713 0.08077 0.08193 0.00358 -0.00485 146 3S 0.06521 -0.07375 0.11197 -0.11292 0.12139 147 3PX -0.15622 -0.00526 -0.10861 0.03683 -0.07010 148 3PY 0.01190 0.02619 -0.00821 0.07041 -0.05138 149 3PZ 0.17796 0.09794 0.09523 0.04663 0.02233 150 4XX -0.00410 -0.00188 -0.01483 -0.00271 -0.00460 151 4YY -0.00348 0.00090 0.00163 -0.00300 -0.00383 152 4ZZ -0.00103 0.00593 0.00724 -0.00047 -0.00323 153 4XY 0.00705 -0.00053 0.00326 -0.00059 -0.00354 154 4XZ 0.00027 -0.00120 -0.00156 -0.01156 -0.00506 155 4YZ -0.00294 0.00122 -0.00246 0.00326 0.00296 156 20 O 1S -0.00599 0.00575 0.01755 0.01155 -0.00909 157 2S 0.00548 -0.00826 -0.04327 -0.03193 0.00994 158 2PX -0.18578 -0.01606 0.12507 0.01591 -0.06027 159 2PY -0.02663 -0.01482 -0.01591 -0.01248 0.02724 160 2PZ 0.21706 0.08067 -0.08200 0.00358 -0.00482 161 3S 0.06525 -0.07384 -0.11189 -0.11298 0.12155 162 3PX -0.15616 -0.00514 0.10861 0.03681 -0.07010 163 3PY -0.01186 -0.02618 -0.00819 -0.07042 0.05142 164 3PZ 0.17789 0.09783 -0.09532 0.04666 0.02239 165 4XX -0.00410 -0.00187 0.01483 -0.00271 -0.00461 166 4YY -0.00348 0.00090 -0.00163 -0.00300 -0.00383 167 4ZZ -0.00104 0.00592 -0.00725 -0.00047 -0.00323 168 4XY -0.00705 0.00053 0.00326 0.00059 0.00353 169 4XZ 0.00027 -0.00120 0.00156 -0.01156 -0.00506 170 4YZ 0.00293 -0.00122 -0.00246 -0.00326 -0.00296 171 21 C 1S 0.00839 -0.00001 0.00000 0.05871 0.04879 172 2S -0.02049 -0.00328 0.00000 -0.10857 -0.07177 173 2PX 0.07239 0.00106 0.00000 -0.05295 -0.05269 174 2PY 0.00000 -0.00003 -0.06579 -0.00003 0.00002 175 2PZ -0.02596 0.02195 -0.00001 -0.19215 -0.16880 176 3S -0.04373 0.02256 -0.00002 -0.80837 -0.80858 177 3PX 0.01174 0.01859 -0.00001 -0.17746 -0.14505 178 3PY 0.00001 -0.00005 -0.11937 -0.00007 0.00006 179 3PZ 0.05638 0.04089 -0.00001 -0.48222 -0.43516 180 4XX 0.01838 0.00011 0.00000 0.01076 0.00338 181 4YY 0.00230 0.00338 0.00000 0.00118 -0.00217 182 4ZZ -0.01983 -0.00331 0.00000 0.00491 0.00638 183 4XY 0.00000 -0.00001 -0.01363 0.00000 0.00000 184 4XZ 0.00046 0.00052 0.00000 -0.00823 -0.00557 185 4YZ 0.00000 0.00000 0.00627 0.00000 0.00000 186 22 H 1S 0.09038 0.00386 0.00000 0.03349 0.02901 187 2S 0.14833 0.00358 0.00000 0.46148 0.42990 188 23 H 1S -0.08858 -0.01615 0.00001 0.02914 0.04105 189 2S -0.16275 -0.08592 0.00005 0.84942 0.84397 46 47 48 49 50 V V V V V Eigenvalues -- 0.11913 0.12247 0.12316 0.13517 0.14424 1 1 C 1S -0.01473 0.01356 -0.03540 -0.01151 0.01725 2 2S 0.02932 -0.03728 0.05282 0.02269 -0.04593 3 2PX -0.20623 0.06470 -0.03779 -0.04253 -0.01096 4 2PY 0.01530 -0.01200 -0.04993 -0.01762 0.02899 5 2PZ 0.17826 -0.06554 -0.10360 0.00502 0.07779 6 3S 0.08443 -0.07854 0.54904 0.13715 -0.28580 7 3PX -0.36934 0.17385 -0.09511 -0.06048 0.04033 8 3PY -0.00946 0.03666 -0.19841 -0.03516 0.12839 9 3PZ 0.25872 -0.09391 -0.21264 -0.02187 0.10555 10 4XX 0.00909 -0.00562 -0.00674 -0.00169 0.00609 11 4YY -0.00703 0.00490 0.00456 0.00139 -0.00422 12 4ZZ -0.00669 0.00222 -0.00541 -0.00081 -0.00410 13 4XY 0.00974 -0.00309 -0.00607 -0.00813 0.00192 14 4XZ 0.00164 -0.00400 -0.00392 -0.00211 -0.00252 15 4YZ -0.00498 0.00071 -0.00977 0.00140 0.00318 16 2 C 1S -0.01241 0.01042 0.00409 -0.00801 -0.01006 17 2S 0.02185 -0.01817 -0.01710 0.02439 0.01470 18 2PX 0.20658 -0.13148 -0.04518 0.02645 0.03320 19 2PY 0.06478 -0.07490 -0.06411 -0.02517 0.00246 20 2PZ -0.09824 0.06764 -0.02088 -0.02584 0.01729 21 3S 0.13113 -0.09177 -0.00559 0.04202 0.14329 22 3PX 0.26554 -0.25675 -0.07945 0.11190 -0.05444 23 3PY 0.13956 -0.21305 -0.13870 -0.09383 -0.01961 24 3PZ -0.14774 0.00947 0.04895 -0.18967 -0.00189 25 4XX 0.00752 -0.00134 0.00519 -0.00037 -0.00387 26 4YY 0.00256 -0.00270 -0.00865 -0.00709 0.00507 27 4ZZ -0.01373 0.00790 0.00161 0.00656 -0.00245 28 4XY -0.00785 0.00713 0.01060 -0.00574 0.00282 29 4XZ 0.00242 -0.00428 0.00485 0.00070 0.00048 30 4YZ 0.00724 -0.00382 0.00073 0.00433 -0.00346 31 3 C 1S 0.01242 -0.01044 0.00400 -0.00802 -0.01006 32 2S -0.02188 0.01828 -0.01693 0.02438 0.01471 33 2PX -0.20666 0.13180 -0.04396 0.02639 0.03313 34 2PY 0.06485 -0.07534 0.06344 0.02528 -0.00243 35 2PZ 0.09820 -0.06748 -0.02149 -0.02582 0.01733 36 3S -0.13121 0.09176 -0.00488 0.04232 0.14324 37 3PX -0.26571 0.25731 -0.07726 0.11182 -0.05456 38 3PY 0.13971 -0.21401 0.13697 0.09404 0.01970 39 3PZ 0.14779 -0.00979 0.04864 -0.18960 -0.00185 40 4XX -0.00751 0.00130 0.00521 -0.00037 -0.00388 41 4YY -0.00257 0.00276 -0.00863 -0.00710 0.00507 42 4ZZ 0.01373 -0.00791 0.00153 0.00657 -0.00244 43 4XY -0.00786 0.00720 -0.01053 0.00574 -0.00282 44 4XZ -0.00241 0.00424 0.00488 0.00070 0.00048 45 4YZ 0.00725 -0.00382 -0.00076 -0.00432 0.00346 46 4 C 1S 0.01468 -0.01331 -0.03551 -0.01152 0.01725 47 2S -0.02923 0.03690 0.05311 0.02270 -0.04594 48 2PX 0.20621 -0.06444 -0.03856 -0.04249 -0.01090 49 2PY 0.01537 -0.01236 0.04978 0.01765 -0.02897 50 2PZ -0.17842 0.06628 -0.10287 0.00494 0.07773 51 3S -0.08372 0.07463 0.54970 0.13736 -0.28579 52 3PX 0.36924 -0.17319 -0.09688 -0.06049 0.04047 53 3PY -0.00918 0.03524 0.19857 0.03518 -0.12841 54 3PZ -0.25899 0.09540 -0.21156 -0.02209 0.10547 55 4XX -0.00910 0.00566 -0.00668 -0.00170 0.00608 56 4YY 0.00704 -0.00493 0.00451 0.00139 -0.00422 57 4ZZ 0.00669 -0.00218 -0.00544 -0.00081 -0.00409 58 4XY 0.00974 -0.00313 0.00603 0.00813 -0.00192 59 4XZ -0.00165 0.00402 -0.00389 -0.00212 -0.00251 60 4YZ -0.00496 0.00064 0.00978 -0.00140 -0.00319 61 5 H 1S -0.01559 -0.00621 -0.05055 -0.02521 0.00284 62 2S -0.04283 0.04970 -0.70989 -0.19429 0.35529 63 6 H 1S 0.01552 0.00656 -0.05051 -0.02521 0.00285 64 2S 0.04192 -0.04468 -0.71017 -0.19459 0.35530 65 7 C 1S 0.04793 -0.00482 0.00429 0.02437 0.04022 66 2S -0.10827 0.00062 -0.02713 -0.02955 -0.08336 67 2PX 0.06048 -0.25286 0.06205 0.06637 -0.11902 68 2PY 0.09222 0.04983 0.00985 0.09777 0.05143 69 2PZ -0.10911 0.05691 0.08037 0.17973 -0.10593 70 3S -0.37756 0.13616 -0.07252 -0.54040 -0.46708 71 3PX 0.18600 -0.44274 0.14592 0.22752 -0.28778 72 3PY 0.15635 0.23133 0.04459 0.24368 0.21883 73 3PZ 0.02121 0.07006 0.19179 0.38939 -0.20632 74 4XX 0.00752 -0.00242 -0.00622 0.00003 0.00835 75 4YY -0.00150 -0.00781 -0.00052 0.00530 -0.01141 76 4ZZ 0.00679 0.00145 0.00663 0.00097 0.00473 77 4XY 0.00014 0.01184 0.00436 0.01083 -0.01372 78 4XZ 0.00120 0.00910 -0.00756 0.00081 0.01366 79 4YZ 0.00255 -0.00016 0.01331 0.01507 -0.01041 80 8 H 1S 0.04689 0.03216 0.03827 0.05617 -0.00896 81 2S 0.41332 0.11665 0.35417 0.94736 0.08391 82 9 C 1S -0.04795 0.00481 0.00440 0.02435 0.04020 83 2S 0.10826 -0.00046 -0.02732 -0.02953 -0.08332 84 2PX -0.06033 0.25239 0.06390 0.06632 -0.11907 85 2PY 0.09226 0.04985 -0.00963 -0.09771 -0.05144 86 2PZ 0.10921 -0.05744 0.07982 0.17975 -0.10591 87 3S 0.37773 -0.13588 -0.07415 -0.54012 -0.46681 88 3PX -0.18566 0.44168 0.14932 0.22740 -0.28792 89 3PY 0.15641 0.23152 -0.04318 -0.24364 -0.21889 90 3PZ -0.02095 -0.07136 0.19139 0.38934 -0.20636 91 4XX -0.00753 0.00247 -0.00619 0.00002 0.00834 92 4YY 0.00150 0.00781 -0.00047 0.00529 -0.01141 93 4ZZ -0.00678 -0.00150 0.00663 0.00097 0.00472 94 4XY 0.00013 0.01187 -0.00428 -0.01083 0.01372 95 4XZ -0.00122 -0.00904 -0.00762 0.00082 0.01365 96 4YZ 0.00253 -0.00007 -0.01331 -0.01507 0.01041 97 10 H 1S -0.04684 -0.03242 0.03811 0.05617 -0.00896 98 2S -0.41299 -0.11882 0.35409 0.94715 0.08369 99 11 H 1S -0.01969 0.01731 -0.02644 -0.02469 0.01510 100 2S -0.09656 0.20007 -0.19729 -0.22115 -0.05309 101 12 H 1S 0.01965 -0.01712 -0.02660 -0.02467 0.01511 102 2S 0.09635 -0.19862 -0.19895 -0.22072 -0.05299 103 13 C 1S 0.00827 0.02074 0.01877 -0.03954 -0.00565 104 2S -0.00746 -0.00487 -0.01717 0.04339 0.00173 105 2PX -0.04517 -0.02684 0.11915 -0.11346 0.09431 106 2PY 0.05811 -0.05289 -0.02614 0.06770 0.01920 107 2PZ -0.02615 -0.01122 -0.14056 0.08818 0.01754 108 3S -0.13116 -0.44573 -0.40239 0.70581 0.14625 109 3PX -0.14892 -0.08680 0.34121 -0.30782 0.28079 110 3PY 0.15439 -0.10021 -0.13777 0.19210 0.03921 111 3PZ -0.04721 0.01389 -0.36402 0.20473 0.03927 112 4XX 0.00361 0.00001 0.00592 -0.00341 -0.00483 113 4YY 0.00718 -0.00134 0.00093 -0.00205 -0.00170 114 4ZZ -0.00924 0.00877 -0.00215 -0.00287 0.00398 115 4XY -0.00508 0.00126 -0.01139 0.00253 -0.00577 116 4XZ 0.00815 -0.00737 -0.01283 -0.00043 0.00029 117 4YZ -0.00191 0.00063 0.00399 -0.00403 -0.00053 118 14 H 1S 0.02402 -0.01398 -0.03257 0.00355 -0.02959 119 2S 0.18886 0.24253 -0.18458 -0.04944 -0.45202 120 15 H 1S -0.04433 0.03839 0.06362 -0.02407 0.01624 121 2S -0.19266 0.20627 0.88342 -0.81924 0.17490 122 16 C 1S -0.00824 -0.02087 0.01864 -0.03954 -0.00565 123 2S 0.00742 0.00500 -0.01715 0.04340 0.00174 124 2PX 0.04540 0.02598 0.11933 -0.11346 0.09432 125 2PY 0.05815 -0.05306 0.02562 -0.06761 -0.01918 126 2PZ 0.02594 0.01221 -0.14050 0.08816 0.01756 127 3S 0.13054 0.44856 -0.39957 0.70593 0.14614 128 3PX 0.14955 0.08436 0.34182 -0.30787 0.28081 129 3PY 0.15458 -0.10118 0.13662 -0.19191 -0.03920 130 3PZ 0.04660 -0.01129 -0.36406 0.20459 0.03941 131 4XX -0.00359 -0.00006 0.00593 -0.00341 -0.00483 132 4YY -0.00718 0.00134 0.00095 -0.00205 -0.00170 133 4ZZ 0.00923 -0.00875 -0.00222 -0.00287 0.00399 134 4XY -0.00507 0.00118 0.01140 -0.00253 0.00577 135 4XZ -0.00817 0.00746 -0.01277 -0.00043 0.00028 136 4YZ -0.00192 0.00065 -0.00399 0.00403 0.00053 137 17 H 1S -0.02405 0.01421 -0.03244 0.00355 -0.02960 138 2S -0.18922 -0.24120 -0.18608 -0.04944 -0.45206 139 18 H 1S 0.04444 -0.03884 0.06329 -0.02405 0.01626 140 2S 0.19416 -0.21251 0.88171 -0.81910 0.17501 141 19 O 1S 0.04231 0.06527 0.01879 0.00217 -0.04984 142 2S -0.06952 -0.08826 -0.03298 -0.01869 0.07547 143 2PX -0.00184 -0.09484 0.07689 0.07939 -0.09372 144 2PY 0.07146 0.08542 0.04954 -0.00008 -0.07174 145 2PZ -0.07571 -0.04196 0.01099 0.03753 -0.10705 146 3S -0.44698 -0.81312 -0.23913 -0.00216 0.59812 147 3PX -0.05131 -0.13244 0.12523 0.14089 -0.12567 148 3PY 0.13428 0.21638 0.10684 0.02038 -0.15248 149 3PZ -0.13527 -0.06378 0.01429 0.05124 -0.19970 150 4XX 0.02421 0.02278 0.00584 -0.00588 -0.02160 151 4YY 0.00312 0.01306 0.00004 -0.00295 -0.01109 152 4ZZ 0.01342 0.03603 0.00586 -0.00764 -0.01768 153 4XY 0.00078 -0.00038 0.00395 0.00725 0.00875 154 4XZ 0.00908 0.00783 -0.00537 -0.00309 -0.00242 155 4YZ 0.00293 0.00180 -0.00258 0.00064 -0.00283 156 20 O 1S -0.04226 -0.06541 0.01840 0.00217 -0.04984 157 2S 0.06945 0.08849 -0.03247 -0.01869 0.07547 158 2PX 0.00199 0.09429 0.07755 0.07938 -0.09373 159 2PY 0.07135 0.08577 -0.04906 0.00009 0.07173 160 2PZ 0.07574 0.04184 0.01117 0.03753 -0.10707 161 3S 0.44634 0.81484 -0.23413 -0.00221 0.59806 162 3PX 0.05155 0.13156 0.12607 0.14089 -0.12566 163 3PY 0.13407 0.21713 -0.10554 -0.02038 0.15244 164 3PZ 0.13530 0.06360 0.01455 0.05124 -0.19973 165 4XX -0.02419 -0.02283 0.00571 -0.00588 -0.02160 166 4YY -0.00312 -0.01306 -0.00005 -0.00294 -0.01109 167 4ZZ -0.01340 -0.03607 0.00563 -0.00764 -0.01767 168 4XY 0.00078 -0.00035 -0.00395 -0.00725 -0.00874 169 4XZ -0.00909 -0.00779 -0.00541 -0.00309 -0.00242 170 4YZ 0.00294 0.00177 0.00259 -0.00064 0.00283 171 21 C 1S -0.00002 -0.00002 0.00923 0.05793 0.06459 172 2S 0.00001 0.00013 -0.04201 -0.09731 -0.09102 173 2PX -0.00004 0.00028 -0.09026 -0.07809 -0.24184 174 2PY 0.22832 0.34641 0.00104 -0.00001 0.00001 175 2PZ 0.00002 -0.00016 0.03440 0.03545 0.13726 176 3S 0.00033 0.00012 -0.08882 -0.79184 -0.99103 177 3PX -0.00019 0.00110 -0.33432 -0.13279 -0.61811 178 3PY 0.62515 0.88976 0.00263 0.00000 0.00003 179 3PZ 0.00005 -0.00036 0.07129 0.07101 0.31595 180 4XX 0.00000 -0.00001 0.00475 0.00394 0.01355 181 4YY 0.00000 0.00000 0.00131 0.00812 -0.00621 182 4ZZ -0.00001 0.00001 -0.00352 0.00275 0.00523 183 4XY 0.01714 0.01392 0.00003 0.00000 0.00000 184 4XZ -0.00001 0.00001 -0.00444 0.00494 0.00598 185 4YZ 0.01049 0.02309 0.00007 0.00000 0.00000 186 22 H 1S -0.00001 -0.00004 0.01443 0.00763 0.07891 187 2S 0.00008 -0.00143 0.46077 0.59981 1.41908 188 23 H 1S -0.00003 0.00006 -0.01376 0.00902 0.02088 189 2S -0.00036 0.00065 -0.15922 0.24447 -0.09559 51 52 53 54 55 V V V V V Eigenvalues -- 0.14526 0.16394 0.17144 0.17765 0.19270 1 1 C 1S 0.02424 0.01342 0.03540 -0.04226 0.05795 2 2S -0.03790 0.03153 -0.03290 0.06380 -0.07421 3 2PX 0.06622 0.07772 0.04045 0.02960 0.07377 4 2PY 0.06666 0.04461 0.08610 0.01233 0.06310 5 2PZ 0.06124 0.00044 0.03380 -0.05978 0.06877 6 3S -0.58872 -0.40576 -0.73682 0.58851 -0.87176 7 3PX 0.25315 0.05587 0.05155 -0.06337 0.24382 8 3PY -0.06282 0.14053 0.35771 -0.05296 0.20169 9 3PZ 0.23339 0.02438 0.02637 -0.27865 0.43101 10 4XX 0.00007 -0.00263 -0.00019 0.00112 0.00857 11 4YY -0.00806 0.00632 -0.00049 -0.01160 0.00477 12 4ZZ 0.00483 0.00783 0.00684 0.00000 0.00218 13 4XY -0.00075 0.00554 0.00138 -0.00028 -0.00198 14 4XZ -0.00005 0.00677 0.00325 0.00108 0.00454 15 4YZ -0.00102 -0.00217 -0.00822 0.00325 -0.00261 16 2 C 1S 0.04504 -0.01272 -0.08276 0.00568 -0.01578 17 2S -0.06345 0.01532 0.09998 -0.03025 0.05214 18 2PX -0.07405 -0.05080 -0.02174 0.03493 0.00215 19 2PY 0.20027 -0.00292 -0.07367 0.05771 0.07587 20 2PZ 0.04236 0.03332 0.10838 0.03263 -0.03257 21 3S -0.86613 0.25122 1.44149 0.00762 -0.00378 22 3PX -0.12926 -0.09752 -0.09353 0.07810 -0.09257 23 3PY 0.60181 0.06305 -0.25371 0.33142 0.02686 24 3PZ 0.00887 0.04846 0.22295 0.36972 -0.04450 25 4XX 0.00488 0.00115 -0.00527 -0.00106 -0.00506 26 4YY 0.00187 0.00041 -0.00066 -0.00267 0.01113 27 4ZZ 0.00171 -0.00448 -0.01047 0.00257 -0.00737 28 4XY -0.00121 -0.00341 0.00076 -0.00455 0.00474 29 4XZ -0.00652 -0.00018 -0.00084 0.00032 -0.00377 30 4YZ 0.00442 -0.00439 -0.00510 -0.01351 0.00338 31 3 C 1S -0.04503 -0.01274 -0.08277 -0.00567 0.01577 32 2S 0.06344 0.01535 0.10001 0.03023 -0.05213 33 2PX 0.07401 -0.05074 -0.02173 -0.03491 -0.00216 34 2PY 0.20028 0.00294 0.07371 0.05769 0.07590 35 2PZ -0.04240 0.03330 0.10836 -0.03268 0.03257 36 3S 0.86598 0.25135 1.44158 -0.00794 0.00396 37 3PX 0.12914 -0.09738 -0.09352 -0.07813 0.09262 38 3PY 0.60183 -0.06287 0.25386 0.33133 0.02701 39 3PZ -0.00892 0.04846 0.22284 -0.36988 0.04460 40 4XX -0.00487 0.00115 -0.00528 0.00107 0.00506 41 4YY -0.00187 0.00042 -0.00065 0.00267 -0.01113 42 4ZZ -0.00171 -0.00449 -0.01047 -0.00256 0.00737 43 4XY -0.00122 0.00341 -0.00076 -0.00455 0.00474 44 4XZ 0.00652 -0.00018 -0.00084 -0.00032 0.00377 45 4YZ 0.00442 0.00439 0.00510 -0.01351 0.00338 46 4 C 1S -0.02425 0.01341 0.03540 0.04225 -0.05795 47 2S 0.03790 0.03153 -0.03291 -0.06381 0.07418 48 2PX -0.06625 0.07769 0.04043 -0.02960 -0.07377 49 2PY 0.06666 -0.04459 -0.08609 0.01235 0.06307 50 2PZ -0.06128 0.00046 0.03381 0.05977 -0.06877 51 3S 0.58892 -0.40558 -0.73681 -0.58841 0.87173 52 3PX -0.25316 0.05585 0.05157 0.06338 -0.24379 53 3PY -0.06280 -0.14056 -0.35774 -0.05288 0.20155 54 3PZ -0.23343 0.02447 0.02644 0.27869 -0.43097 55 4XX -0.00007 -0.00263 -0.00019 -0.00112 -0.00857 56 4YY 0.00806 0.00632 -0.00049 0.01160 -0.00477 57 4ZZ -0.00483 0.00782 0.00684 -0.00001 -0.00218 58 4XY -0.00076 -0.00554 -0.00138 -0.00028 -0.00198 59 4XZ 0.00005 0.00677 0.00325 -0.00108 -0.00453 60 4YZ -0.00102 0.00218 0.00822 0.00325 -0.00261 61 5 H 1S 0.00643 0.03753 0.01574 -0.00140 0.04622 62 2S 0.59123 0.33125 0.60686 -0.47288 1.01065 63 6 H 1S -0.00644 0.03753 0.01575 0.00140 -0.04622 64 2S -0.59145 0.33122 0.60687 0.47284 -1.01049 65 7 C 1S 0.03254 -0.05606 -0.00412 -0.01466 -0.06491 66 2S -0.03711 0.09083 0.01995 0.01501 0.09272 67 2PX -0.05907 0.06273 0.05491 -0.02287 0.02878 68 2PY 0.01605 -0.12471 -0.02486 0.03174 -0.01152 69 2PZ 0.13289 0.01304 0.08417 -0.07704 -0.20251 70 3S -0.64240 0.90715 -0.10946 0.25890 1.08634 71 3PX 0.00634 0.24253 0.12469 -0.14354 -0.17590 72 3PY -0.04388 -0.44257 0.09529 -0.02068 -0.01114 73 3PZ 0.45757 0.03559 0.16418 -0.30123 -0.68654 74 4XX 0.00607 -0.00893 -0.00391 -0.00026 -0.00873 75 4YY 0.00410 0.00892 -0.00009 -0.01066 -0.01365 76 4ZZ -0.00078 -0.00113 0.00303 0.00264 0.00178 77 4XY 0.00230 0.00448 0.00853 0.00277 -0.00029 78 4XZ 0.00459 -0.01416 -0.00531 -0.00130 -0.00699 79 4YZ -0.00612 0.01154 0.00978 0.00384 0.01064 80 8 H 1S -0.00142 -0.00535 0.04189 0.00118 -0.01946 81 2S 0.65963 -0.66001 0.32089 -0.36228 -1.14809 82 9 C 1S -0.03254 -0.05606 -0.00412 0.01466 0.06493 83 2S 0.03711 0.09081 0.01994 -0.01502 -0.09275 84 2PX 0.05903 0.06275 0.05492 0.02288 -0.02880 85 2PY 0.01604 0.12469 0.02489 0.03174 -0.01153 86 2PZ -0.13295 0.01297 0.08416 0.07703 0.20248 87 3S 0.64249 0.90723 -0.10949 -0.25886 -1.08651 88 3PX -0.00645 0.24255 0.12473 0.14354 0.17584 89 3PY -0.04391 0.44253 -0.09523 -0.02059 -0.01108 90 3PZ -0.45767 0.03543 0.16419 0.30122 0.68649 91 4XX -0.00607 -0.00893 -0.00391 0.00026 0.00874 92 4YY -0.00410 0.00892 -0.00009 0.01066 0.01365 93 4ZZ 0.00078 -0.00113 0.00303 -0.00264 -0.00178 94 4XY 0.00230 -0.00448 -0.00853 0.00277 -0.00029 95 4XZ -0.00459 -0.01416 -0.00531 0.00129 0.00699 96 4YZ -0.00612 -0.01154 -0.00978 0.00383 0.01065 97 10 H 1S 0.00140 -0.00534 0.04189 -0.00119 0.01944 98 2S -0.65986 -0.66007 0.32088 0.36223 1.14815 99 11 H 1S -0.02117 0.00172 -0.02367 0.01787 -0.04066 100 2S -1.13255 -0.02833 -0.85876 -0.32451 -0.14201 101 12 H 1S 0.02118 0.00172 -0.02368 -0.01787 0.04065 102 2S 1.13260 -0.02808 -0.85859 0.32465 0.14182 103 13 C 1S -0.00351 -0.00213 0.03760 -0.11465 0.00883 104 2S -0.02171 -0.01216 -0.03721 0.09203 0.00019 105 2PX 0.03256 -0.01433 0.09150 0.00511 -0.01487 106 2PY 0.07348 0.00883 -0.04081 -0.04686 0.09716 107 2PZ 0.05402 0.08228 0.06548 0.10605 -0.01342 108 3S 0.25064 0.12603 -0.62737 2.23063 -0.21085 109 3PX 0.11667 0.05133 0.31207 -0.07404 -0.16635 110 3PY -0.05580 0.03148 -0.28556 -0.46136 0.31935 111 3PZ 0.09310 0.16436 0.27482 0.21922 0.05662 112 4XX -0.00716 0.00076 -0.00269 -0.00209 -0.00103 113 4YY 0.00723 -0.00271 -0.00300 -0.01886 0.00931 114 4ZZ -0.00476 -0.00095 0.01230 -0.00191 -0.00650 115 4XY 0.00052 -0.00303 -0.01179 -0.00046 -0.00074 116 4XZ -0.00385 -0.00085 0.00568 0.00039 -0.00394 117 4YZ -0.00037 -0.00452 -0.01439 0.00167 -0.00249 118 14 H 1S -0.02072 -0.01305 -0.03990 -0.00289 -0.00956 119 2S -0.25996 -0.16312 -0.16967 -0.67475 -0.00784 120 15 H 1S 0.00952 -0.00343 -0.00525 -0.00688 -0.01237 121 2S -0.07268 -0.20796 0.31198 -0.87879 -0.19367 122 16 C 1S 0.00352 -0.00214 0.03763 0.11464 -0.00882 123 2S 0.02170 -0.01214 -0.03723 -0.09203 -0.00021 124 2PX -0.03251 -0.01434 0.09148 -0.00513 0.01487 125 2PY 0.07350 -0.00883 0.04078 -0.04690 0.09718 126 2PZ -0.05412 0.08229 0.06546 -0.10603 0.01340 127 3S -0.25090 0.12615 -0.62800 -2.23038 0.21057 128 3PX -0.11654 0.05131 0.31202 0.07393 0.16638 129 3PY -0.05573 -0.03158 0.28537 -0.46150 0.31945 130 3PZ -0.09327 0.16447 0.27480 -0.21917 -0.05667 131 4XX 0.00716 0.00076 -0.00269 0.00209 0.00103 132 4YY -0.00723 -0.00271 -0.00299 0.01886 -0.00931 133 4ZZ 0.00476 -0.00096 0.01230 0.00190 0.00650 134 4XY 0.00052 0.00303 0.01179 -0.00046 -0.00074 135 4XZ 0.00385 -0.00085 0.00567 -0.00039 0.00394 136 4YZ -0.00037 0.00452 0.01440 0.00166 -0.00248 137 17 H 1S 0.02072 -0.01305 -0.03991 0.00289 0.00958 138 2S 0.26001 -0.16325 -0.16954 0.67481 0.00796 139 18 H 1S -0.00950 -0.00345 -0.00524 0.00689 0.01236 140 2S 0.07305 -0.20813 0.31219 0.87860 0.19380 141 19 O 1S -0.00159 0.05755 -0.00665 0.01644 0.01098 142 2S -0.00091 -0.07982 0.00192 -0.00468 -0.00176 143 2PX -0.01522 0.12680 0.05154 -0.04747 -0.02947 144 2PY 0.03312 0.10929 -0.03791 0.04563 -0.01499 145 2PZ 0.05335 0.05957 0.08772 -0.00972 -0.07354 146 3S 0.05080 -0.76974 0.12908 -0.29209 -0.22680 147 3PX -0.04419 0.28570 0.07357 -0.02560 0.00309 148 3PY 0.00798 0.23065 -0.10397 0.08182 0.04554 149 3PZ 0.07019 0.10989 0.13191 -0.04117 -0.11096 150 4XX -0.00041 0.01876 0.00122 0.01400 0.00845 151 4YY -0.00369 0.01340 -0.00496 0.00846 0.00865 152 4ZZ 0.00378 0.02486 -0.00495 0.00872 -0.00013 153 4XY 0.00258 -0.00366 0.00285 -0.00136 -0.00432 154 4XZ 0.00419 -0.00495 0.00568 0.00708 -0.00279 155 4YZ -0.00053 -0.00850 0.00258 -0.00567 -0.00325 156 20 O 1S 0.00159 0.05756 -0.00666 -0.01643 -0.01097 157 2S 0.00092 -0.07983 0.00192 0.00467 0.00175 158 2PX 0.01518 0.12680 0.05155 0.04747 0.02942 159 2PY 0.03311 -0.10929 0.03793 0.04561 -0.01505 160 2PZ -0.05338 0.05957 0.08771 0.00970 0.07347 161 3S -0.05078 -0.76983 0.12914 0.29198 0.22664 162 3PX 0.04410 0.28570 0.07359 0.02560 -0.00319 163 3PY 0.00795 -0.23066 0.10401 0.08177 0.04540 164 3PZ -0.07023 0.10989 0.13189 0.04112 0.11083 165 4XX 0.00041 0.01876 0.00121 -0.01400 -0.00845 166 4YY 0.00369 0.01341 -0.00496 -0.00846 -0.00864 167 4ZZ -0.00378 0.02486 -0.00495 -0.00871 0.00014 168 4XY 0.00258 0.00366 -0.00285 -0.00136 -0.00432 169 4XZ -0.00418 -0.00495 0.00568 -0.00708 0.00278 170 4YZ -0.00054 0.00851 -0.00259 -0.00567 -0.00325 171 21 C 1S -0.00002 -0.01528 0.03925 -0.00001 -0.00003 172 2S 0.00003 0.02414 -0.06070 0.00002 0.00004 173 2PX 0.00002 -0.32142 0.16686 -0.00004 -0.00004 174 2PY -0.00270 -0.00002 0.00001 0.14839 0.09948 175 2PZ -0.00001 0.03840 -0.04020 0.00002 -0.00001 176 3S 0.00022 -0.02681 -0.49153 0.00014 0.00036 177 3PX 0.00004 -0.87056 0.49204 -0.00015 -0.00016 178 3PY -0.00462 -0.00006 0.00003 0.27943 0.20320 179 3PZ -0.00003 0.03023 -0.04326 0.00004 -0.00006 180 4XX 0.00000 0.00021 -0.00486 0.00000 0.00000 181 4YY 0.00000 0.00357 0.01187 0.00000 -0.00001 182 4ZZ 0.00000 -0.00503 -0.00247 0.00000 0.00000 183 4XY 0.00082 0.00000 0.00000 0.01056 0.00499 184 4XZ 0.00000 -0.01428 0.00539 0.00000 0.00000 185 4YZ 0.00493 0.00000 0.00000 0.00687 -0.00108 186 22 H 1S 0.00000 0.01457 -0.03335 0.00001 0.00001 187 2S -0.00018 1.06616 -0.40316 0.00013 0.00000 188 23 H 1S 0.00000 -0.02509 -0.00110 -0.00001 0.00000 189 2S -0.00005 -0.41264 0.49971 -0.00019 -0.00019 56 57 58 59 60 V V V V V Eigenvalues -- 0.19777 0.20300 0.22888 0.23612 0.24272 1 1 C 1S 0.00896 -0.05859 -0.01515 0.01036 0.00705 2 2S -0.03614 0.13602 0.05890 -0.00296 0.00098 3 2PX -0.01193 -0.02096 0.00010 0.04978 0.06860 4 2PY 0.01272 -0.01851 -0.02991 -0.05781 0.09813 5 2PZ 0.02810 -0.07636 0.02511 -0.02002 0.09172 6 3S -0.05607 0.42279 0.21051 -0.49229 -0.42197 7 3PX 0.04398 -0.39523 -0.03026 0.03076 0.24370 8 3PY 0.08869 -0.33975 -0.20736 -0.27261 0.33893 9 3PZ 0.06002 -0.60404 -0.09370 -0.10150 0.42498 10 4XX 0.00059 0.00135 0.00295 -0.00346 -0.00450 11 4YY -0.00388 -0.01272 0.00464 0.00662 0.01300 12 4ZZ 0.00042 0.00280 -0.00173 -0.00601 -0.00899 13 4XY -0.00419 0.00326 0.00700 -0.00147 -0.00905 14 4XZ -0.00138 0.00016 0.00313 -0.00590 -0.01241 15 4YZ -0.00224 0.00691 0.00326 0.00123 0.00232 16 2 C 1S -0.03045 0.05350 0.01362 0.01873 0.04416 17 2S 0.04312 -0.08635 -0.01752 -0.04383 -0.05051 18 2PX 0.01099 -0.00094 0.00261 -0.02472 -0.03681 19 2PY -0.05150 0.10987 0.09752 -0.00688 -0.18663 20 2PZ 0.01421 -0.00156 0.07714 -0.00985 -0.19014 21 3S 0.45739 -0.53132 -0.24723 -0.23550 -0.78753 22 3PX 0.11778 -0.07115 0.00424 -0.38236 -0.21687 23 3PY -0.24745 0.72535 0.46854 0.09049 -0.92187 24 3PZ 0.08119 0.08534 0.25172 -0.03552 -0.84003 25 4XX -0.00320 -0.00112 0.00295 0.00542 0.00220 26 4YY -0.00205 0.00461 -0.00280 -0.00545 -0.00022 27 4ZZ -0.00167 0.00894 0.00262 0.00162 0.00442 28 4XY -0.00206 -0.00611 0.00355 0.01081 0.00140 29 4XZ -0.00275 0.00724 0.00846 0.01199 0.00160 30 4YZ 0.00097 -0.00099 -0.00728 -0.00210 0.00510 31 3 C 1S -0.03049 -0.05348 0.01360 -0.01862 0.04420 32 2S 0.04319 0.08633 -0.01746 0.04371 -0.05060 33 2PX 0.01100 0.00091 0.00264 0.02467 -0.03688 34 2PY 0.05153 0.10982 -0.09751 -0.00633 0.18658 35 2PZ 0.01419 0.00155 0.07721 0.00932 -0.19019 36 3S 0.45772 0.53111 -0.24698 0.23341 -0.78812 37 3PX 0.11775 0.07097 0.00472 0.38192 -0.21791 38 3PY 0.24786 0.72508 -0.46837 0.09331 0.92139 39 3PZ 0.08104 -0.08544 0.25186 0.03320 -0.84017 40 4XX -0.00320 0.00112 0.00294 -0.00542 0.00221 41 4YY -0.00205 -0.00461 -0.00279 0.00545 -0.00024 42 4ZZ -0.00168 -0.00894 0.00262 -0.00160 0.00442 43 4XY 0.00206 -0.00611 -0.00354 0.01081 -0.00142 44 4XZ -0.00276 -0.00723 0.00844 -0.01200 0.00163 45 4YZ -0.00098 -0.00099 0.00728 -0.00212 -0.00509 46 4 C 1S 0.00901 0.05859 -0.01516 -0.01033 0.00708 47 2S -0.03624 -0.13600 0.05892 0.00288 0.00098 48 2PX -0.01190 0.02095 0.00002 -0.04956 0.06877 49 2PY -0.01277 -0.01848 0.02986 -0.05807 -0.09797 50 2PZ 0.02817 0.07635 0.02509 0.02023 0.09177 51 3S -0.05664 -0.42275 0.21118 0.49124 -0.42326 52 3PX 0.04427 0.39522 -0.03042 -0.02999 0.24397 53 3PY -0.08898 -0.33953 0.20715 -0.27358 -0.33825 54 3PZ 0.06051 0.60400 -0.09382 0.10283 0.42500 55 4XX 0.00059 -0.00135 0.00295 0.00344 -0.00451 56 4YY -0.00387 0.01273 0.00463 -0.00660 0.01302 57 4ZZ 0.00042 -0.00281 -0.00172 0.00599 -0.00900 58 4XY 0.00419 0.00326 -0.00700 -0.00144 0.00905 59 4XZ -0.00138 -0.00016 0.00314 0.00587 -0.01242 60 4YZ 0.00224 0.00691 -0.00326 0.00123 -0.00233 61 5 H 1S -0.00959 -0.01867 0.01228 -0.02158 -0.03803 62 2S 0.17209 -1.03852 -0.22773 -0.05984 0.72423 63 6 H 1S -0.00956 0.01868 0.01230 0.02149 -0.03808 64 2S 0.17304 1.03836 -0.22798 0.06195 0.72443 65 7 C 1S 0.04178 -0.03038 -0.00031 -0.00397 -0.01075 66 2S -0.08463 0.07268 -0.02231 0.00835 0.01289 67 2PX -0.05171 0.00312 -0.02243 0.02253 -0.00389 68 2PY 0.12663 -0.03619 0.00698 -0.02663 -0.02171 69 2PZ -0.00529 -0.08505 -0.00849 0.03448 -0.02708 70 3S -0.53933 0.21775 0.07230 -0.01540 0.18156 71 3PX -0.08825 -0.10862 0.04749 -0.00902 -0.02849 72 3PY 0.20040 -0.38279 -0.05296 -0.08085 -0.06299 73 3PZ -0.03351 -0.37424 0.00282 0.06912 -0.00107 74 4XX 0.00132 -0.00559 -0.00473 -0.00671 -0.00381 75 4YY 0.00335 -0.00683 0.00172 0.00170 0.00111 76 4ZZ 0.00173 0.00097 0.00023 0.00121 0.00002 77 4XY -0.01155 -0.00104 -0.00284 -0.00372 0.00425 78 4XZ -0.00065 -0.00172 -0.00252 -0.00325 0.00118 79 4YZ -0.01108 0.00490 -0.00438 -0.00103 -0.00162 80 8 H 1S -0.03844 -0.01575 -0.00971 -0.00109 0.00208 81 2S 0.39789 -0.72275 -0.02314 0.03198 -0.19439 82 9 C 1S 0.04178 0.03036 -0.00030 0.00393 -0.01075 83 2S -0.08465 -0.07265 -0.02232 -0.00830 0.01291 84 2PX -0.05172 -0.00311 -0.02247 -0.02250 -0.00382 85 2PY -0.12666 -0.03613 -0.00700 -0.02656 0.02179 86 2PZ -0.00529 0.08505 -0.00850 -0.03455 -0.02699 87 3S -0.53904 -0.21752 0.07223 0.01593 0.18140 88 3PX -0.08829 0.10866 0.04748 0.00886 -0.02843 89 3PY -0.20063 -0.38263 0.05283 -0.08070 0.06331 90 3PZ -0.03351 0.37431 0.00279 -0.06912 -0.00083 91 4XX 0.00132 0.00559 -0.00472 0.00671 -0.00383 92 4YY 0.00335 0.00683 0.00172 -0.00170 0.00111 93 4ZZ 0.00172 -0.00097 0.00022 -0.00121 0.00003 94 4XY 0.01155 -0.00105 0.00284 -0.00374 -0.00424 95 4XZ -0.00065 0.00173 -0.00252 0.00326 0.00117 96 4YZ 0.01108 0.00489 0.00438 -0.00103 0.00162 97 10 H 1S -0.03843 0.01578 -0.00971 0.00110 0.00208 98 2S 0.39790 0.72257 -0.02307 -0.03257 -0.19424 99 11 H 1S -0.01808 -0.06788 0.00172 0.02129 -0.00971 100 2S -0.47616 -1.08975 0.63452 -0.17291 -0.74419 101 12 H 1S -0.01806 0.06790 0.00168 -0.02133 -0.00963 102 2S -0.47561 1.09014 0.63468 0.17055 -0.74462 103 13 C 1S 0.01305 0.06055 -0.03014 0.01372 -0.06151 104 2S -0.02083 -0.09495 0.05546 -0.02942 0.05137 105 2PX -0.03122 0.01283 0.10557 -0.29933 0.01893 106 2PY -0.00833 -0.00091 0.06476 -0.01524 0.07105 107 2PZ 0.03355 -0.03292 0.07423 0.13077 -0.09948 108 3S -0.24282 -0.66924 0.47358 -0.12012 1.28485 109 3PX -0.06019 -0.05723 0.48371 -1.18919 -0.08808 110 3PY -0.14224 -0.13802 0.19252 -0.13255 0.33147 111 3PZ 0.06351 -0.24732 0.33341 0.49667 -0.81883 112 4XX 0.00236 0.00183 -0.01522 -0.00174 0.01028 113 4YY -0.00335 0.01049 0.00250 0.00078 0.00191 114 4ZZ 0.00079 0.00520 0.00890 0.00318 -0.02399 115 4XY -0.00133 -0.00160 -0.01774 -0.00759 -0.00052 116 4XZ 0.00081 0.00284 -0.00775 0.00143 -0.01389 117 4YZ -0.00610 -0.00323 -0.00290 0.00412 0.01217 118 14 H 1S -0.00005 0.02508 -0.12088 0.03233 0.02486 119 2S 0.16847 0.45021 -1.02903 1.22661 -0.29260 120 15 H 1S -0.00472 0.01118 0.03957 -0.02666 0.06593 121 2S -0.02475 0.52563 -0.10474 -1.20357 0.08485 122 16 C 1S 0.01301 -0.06055 -0.03013 -0.01384 -0.06150 123 2S -0.02076 0.09496 0.05546 0.02947 0.05133 124 2PX -0.03118 -0.01280 0.10590 0.29929 0.01819 125 2PY 0.00828 -0.00090 -0.06482 -0.01537 -0.07088 126 2PZ 0.03356 0.03290 0.07415 -0.13101 -0.09920 127 3S -0.24243 0.66932 0.47330 0.12267 1.28495 128 3PX -0.06003 0.05728 0.48502 1.18842 -0.09089 129 3PY 0.14202 -0.13804 -0.19290 -0.13329 -0.33065 130 3PZ 0.06362 0.24739 0.33302 -0.49884 -0.81782 131 4XX 0.00236 -0.00183 -0.01521 0.00179 0.01029 132 4YY -0.00335 -0.01049 0.00251 -0.00078 0.00189 133 4ZZ 0.00078 -0.00519 0.00889 -0.00325 -0.02398 134 4XY 0.00133 -0.00160 0.01773 -0.00761 0.00054 135 4XZ 0.00081 -0.00284 -0.00776 -0.00146 -0.01388 136 4YZ 0.00610 -0.00323 0.00290 0.00409 -0.01218 137 17 H 1S -0.00008 -0.02509 -0.12092 -0.03212 0.02498 138 2S 0.16792 -0.45040 -1.03042 -1.22602 -0.28921 139 18 H 1S -0.00473 -0.01118 0.03961 0.02677 0.06587 140 2S -0.02501 -0.52557 -0.10324 1.20390 0.08209 141 19 O 1S 0.03753 0.00428 0.01617 -0.00885 0.00528 142 2S -0.03956 0.00496 -0.01840 0.01048 -0.01020 143 2PX -0.15563 -0.01285 -0.08246 0.02237 -0.00968 144 2PY 0.22884 -0.01110 0.09687 -0.05046 0.03007 145 2PZ -0.14123 -0.05267 0.06620 -0.01947 0.02170 146 3S -0.57416 -0.12516 -0.25922 0.10892 -0.07865 147 3PX -0.29282 -0.01048 -0.10256 0.00072 -0.01002 148 3PY 0.49003 0.05514 0.16629 -0.03412 0.03142 149 3PZ -0.27047 -0.08385 0.09307 0.00127 0.04715 150 4XX 0.01433 0.00335 0.00695 -0.01039 0.00304 151 4YY 0.01413 0.00250 0.01073 -0.00270 0.00063 152 4ZZ 0.01613 0.00484 -0.00058 -0.00183 -0.00039 153 4XY -0.00568 -0.00008 -0.00763 0.00085 -0.00252 154 4XZ -0.01376 -0.00552 -0.00621 -0.00775 -0.00280 155 4YZ -0.00570 0.00204 -0.00121 0.00676 0.00217 156 20 O 1S 0.03754 -0.00431 0.01618 0.00884 0.00526 157 2S -0.03957 -0.00494 -0.01842 -0.01048 -0.01018 158 2PX -0.15564 0.01293 -0.08246 -0.02226 -0.00962 159 2PY -0.22889 -0.01094 -0.09690 -0.05035 -0.02994 160 2PZ -0.14118 0.05275 0.06624 0.01945 0.02163 161 3S -0.57427 0.12557 -0.25935 -0.10872 -0.07836 162 3PX -0.29284 0.01062 -0.10253 -0.00057 -0.01005 163 3PY -0.49010 0.05546 -0.16631 -0.03390 -0.03133 164 3PZ -0.27038 0.08399 0.09311 -0.00123 0.04711 165 4XX 0.01433 -0.00336 0.00696 0.01039 0.00301 166 4YY 0.01413 -0.00251 0.01073 0.00269 0.00062 167 4ZZ 0.01612 -0.00485 -0.00057 0.00183 -0.00040 168 4XY 0.00568 -0.00008 0.00763 0.00085 0.00251 169 4XZ -0.01376 0.00553 -0.00621 0.00775 -0.00282 170 4YZ 0.00571 0.00204 0.00121 0.00675 -0.00219 171 21 C 1S -0.13286 0.00004 0.00657 0.00002 0.01036 172 2S 0.21013 -0.00007 0.02147 -0.00009 -0.03316 173 2PX -0.15659 0.00006 -0.02950 0.00011 0.03799 174 2PY -0.00006 -0.00208 -0.00008 -0.12174 0.00017 175 2PZ -0.15351 0.00003 -0.33518 0.00004 -0.14487 176 3S 1.81184 -0.00058 -0.42559 -0.00012 -0.21393 177 3PX -0.64701 0.00025 0.08740 0.00015 0.07363 178 3PY -0.00012 0.15172 -0.00011 -0.09342 0.00004 179 3PZ -0.60743 0.00012 -0.96035 0.00018 -0.35288 180 4XX 0.01718 0.00000 -0.00420 0.00000 -0.00520 181 4YY -0.03106 0.00001 -0.00884 0.00000 -0.00538 182 4ZZ 0.00854 0.00000 0.02074 -0.00001 0.00606 183 4XY -0.00001 -0.00318 -0.00001 -0.01285 0.00002 184 4XZ -0.02413 0.00001 -0.00910 0.00000 -0.00454 185 4YZ 0.00000 -0.00101 0.00000 -0.00586 0.00001 186 22 H 1S 0.05445 -0.00002 -0.02905 0.00000 -0.01540 187 2S -0.30241 0.00004 -0.22063 -0.00009 -0.13181 188 23 H 1S 0.02872 0.00000 0.11739 -0.00002 0.04446 189 2S -0.41074 0.00022 1.47329 -0.00007 0.62670 61 62 63 64 65 V V V V V Eigenvalues -- 0.24912 0.30439 0.31363 0.32662 0.37013 1 1 C 1S 0.00768 -0.04922 -0.06113 -0.00226 -0.00127 2 2S -0.01973 0.05124 0.03524 -0.00790 0.02213 3 2PX -0.06483 0.02943 0.10792 -0.06932 0.02059 4 2PY -0.01805 0.19974 -0.04499 0.03377 -0.03084 5 2PZ -0.15615 -0.04035 0.10444 0.05971 0.00494 6 3S -0.13948 1.39880 1.97675 -0.08222 -0.13833 7 3PX -0.36000 -0.00109 0.90349 -0.13316 0.04289 8 3PY -0.17726 1.37793 -0.73280 -0.09875 -0.22937 9 3PZ -0.57676 -0.29789 0.79050 -0.00003 -0.03208 10 4XX -0.00610 0.00236 -0.01765 0.01091 -0.00253 11 4YY 0.00103 -0.02469 0.00744 -0.01042 0.00338 12 4ZZ 0.00483 0.01758 -0.00118 -0.00623 0.00019 13 4XY 0.00241 0.00355 0.02268 0.00382 0.00019 14 4XZ -0.00233 0.01439 -0.01146 -0.00795 0.00113 15 4YZ 0.00641 -0.00069 0.02428 -0.00019 -0.00158 16 2 C 1S -0.00503 -0.05455 0.04997 0.01183 -0.00112 17 2S -0.01908 0.06379 -0.05074 -0.01458 -0.03163 18 2PX -0.03119 -0.03922 0.16620 0.08600 -0.01372 19 2PY -0.04677 0.04799 -0.13032 0.02966 -0.00220 20 2PZ 0.03016 0.15539 0.17497 -0.02968 0.00022 21 3S 0.41625 1.37356 -1.44316 -0.20230 0.12337 22 3PX -0.26606 -0.06166 1.07014 -0.07207 0.13153 23 3PY -0.13576 0.13817 -0.85987 0.07396 0.14658 24 3PZ -0.13929 0.67851 1.01322 -0.10929 0.14431 25 4XX -0.00287 -0.00928 0.01015 -0.00493 0.00618 26 4YY 0.00720 0.02212 -0.00265 0.00404 -0.00162 27 4ZZ -0.00576 -0.01851 -0.00221 0.00470 -0.00847 28 4XY 0.01179 -0.01094 -0.01299 0.00593 0.00777 29 4XZ -0.00619 -0.01088 0.00237 -0.00062 0.00587 30 4YZ 0.01996 -0.01502 -0.01317 -0.00466 -0.00688 31 3 C 1S 0.00501 0.05461 0.04990 -0.01183 0.00112 32 2S 0.01911 -0.06385 -0.05068 0.01457 0.03162 33 2PX 0.03122 0.03936 0.16615 -0.08599 0.01370 34 2PY -0.04684 0.04813 0.13033 0.02965 -0.00221 35 2PZ -0.02999 -0.15518 0.17511 0.02968 -0.00026 36 3S -0.41600 -1.37521 -1.44119 0.20217 -0.12334 37 3PX 0.26629 0.06278 1.06969 0.07220 -0.13169 38 3PY -0.13604 0.13907 0.85991 0.07403 0.14654 39 3PZ 0.14002 -0.67731 1.01368 0.10939 -0.14448 40 4XX 0.00287 0.00930 0.01014 0.00492 -0.00617 41 4YY -0.00719 -0.02213 -0.00261 -0.00404 0.00162 42 4ZZ 0.00575 0.01851 -0.00224 -0.00470 0.00847 43 4XY 0.01180 -0.01092 0.01300 0.00593 0.00776 44 4XZ 0.00620 0.01089 0.00235 0.00061 -0.00587 45 4YZ 0.01997 -0.01499 0.01318 -0.00466 -0.00688 46 4 C 1S -0.00770 0.04914 -0.06118 0.00226 0.00128 47 2S 0.01974 -0.05118 0.03529 0.00790 -0.02212 48 2PX 0.06485 -0.02932 0.10793 0.06932 -0.02060 49 2PY -0.01795 0.19979 0.04477 0.03377 -0.03085 50 2PZ 0.15612 0.04047 0.10434 -0.05972 -0.00493 51 3S 0.14000 -1.39655 1.97804 0.08240 0.13814 52 3PX 0.36008 0.00194 0.90314 0.13323 -0.04291 53 3PY -0.17685 1.37879 0.73136 -0.09865 -0.22945 54 3PZ 0.57665 0.29861 0.78979 0.00011 0.03206 55 4XX 0.00610 -0.00239 -0.01764 -0.01091 0.00253 56 4YY -0.00104 0.02470 0.00740 0.01043 -0.00338 57 4ZZ -0.00482 -0.01758 -0.00115 0.00623 -0.00019 58 4XY 0.00240 0.00351 -0.02270 0.00382 0.00020 59 4XZ 0.00234 -0.01441 -0.01144 0.00795 -0.00113 60 4YZ 0.00641 -0.00073 -0.02428 -0.00019 -0.00158 61 5 H 1S -0.00068 0.06451 0.08427 -0.04222 0.00085 62 2S -0.70188 0.13210 0.19509 -0.06216 -0.05948 63 6 H 1S 0.00072 -0.06442 0.08435 0.04222 -0.00086 64 2S 0.70155 -0.13183 0.19512 0.06216 0.05949 65 7 C 1S -0.00707 0.00782 -0.00109 -0.02273 -0.11316 66 2S -0.00513 -0.00679 -0.00358 -0.00748 0.12507 67 2PX -0.02775 -0.03857 -0.00295 -0.12825 0.15941 68 2PY 0.04319 0.00896 0.00519 0.24083 0.14950 69 2PZ 0.00628 0.05664 0.01927 -0.08473 0.22707 70 3S 0.28476 -0.09033 -0.02074 1.25396 2.60203 71 3PX -0.05062 -0.02086 -0.03790 -0.70806 1.07755 72 3PY 0.29444 0.17671 0.02063 1.79279 1.77018 73 3PZ 0.02141 0.08861 -0.02237 -0.29512 0.98273 74 4XX 0.00157 -0.00080 -0.00318 0.00393 0.00537 75 4YY -0.00600 0.00272 0.00030 -0.02512 -0.02342 76 4ZZ 0.00244 0.00104 0.00005 0.00402 0.01367 77 4XY 0.00176 -0.00144 0.00388 0.00482 0.00227 78 4XZ 0.00086 0.00204 0.00058 0.01351 -0.01115 79 4YZ 0.00090 -0.00266 -0.00371 -0.00093 -0.00423 80 8 H 1S 0.00773 0.01323 -0.01279 0.02444 -0.06637 81 2S 0.09427 0.28189 0.02655 0.34193 0.96142 82 9 C 1S 0.00707 -0.00782 -0.00108 0.02273 0.11316 83 2S 0.00514 0.00677 -0.00359 0.00746 -0.12508 84 2PX 0.02774 0.03854 -0.00300 0.12824 -0.15942 85 2PY 0.04317 0.00896 -0.00521 0.24084 0.14948 86 2PZ -0.00626 -0.05661 0.01933 0.08467 -0.22711 87 3S -0.28479 0.09031 -0.02087 -1.25397 -2.60201 88 3PX 0.05063 0.02082 -0.03801 0.70803 -1.07760 89 3PY 0.29445 0.17665 -0.02085 1.79284 1.76999 90 3PZ -0.02142 -0.08867 -0.02230 0.29477 -0.98308 91 4XX -0.00158 0.00079 -0.00318 -0.00393 -0.00537 92 4YY 0.00600 -0.00273 0.00030 0.02512 0.02342 93 4ZZ -0.00244 -0.00104 0.00005 -0.00402 -0.01367 94 4XY 0.00177 -0.00144 -0.00387 0.00482 0.00227 95 4XZ -0.00086 -0.00204 0.00058 -0.01351 0.01115 96 4YZ 0.00089 -0.00266 0.00372 -0.00093 -0.00424 97 10 H 1S -0.00773 -0.01324 -0.01277 -0.02445 0.06639 98 2S -0.09417 -0.28183 0.02685 -0.34194 -0.96150 99 11 H 1S -0.04858 -0.09266 -0.02676 -0.01844 -0.00913 100 2S 0.14709 0.07447 -0.43583 -0.18356 -0.11045 101 12 H 1S 0.04858 0.09262 -0.02689 0.01843 0.00913 102 2S -0.14678 -0.07497 -0.43577 0.18362 0.11049 103 13 C 1S 0.04248 -0.02515 0.01176 0.00099 -0.00754 104 2S -0.04862 0.02438 -0.00763 -0.00884 -0.00491 105 2PX 0.03245 -0.14627 0.02928 -0.00402 0.00997 106 2PY 0.32590 0.14206 -0.07114 -0.06991 -0.01891 107 2PZ 0.12548 -0.20178 0.02892 0.00687 -0.05846 108 3S -0.69585 0.42696 -0.49289 -0.01371 0.20485 109 3PX 0.14561 -0.58998 -0.15195 -0.00258 0.00970 110 3PY 1.37286 0.47674 -0.29514 -0.28809 -0.14404 111 3PZ 0.45321 -0.90090 0.04882 0.03169 -0.24750 112 4XX -0.01495 -0.00165 -0.00572 0.00479 -0.00054 113 4YY 0.02628 0.00811 0.01239 -0.00497 -0.00126 114 4ZZ -0.00595 -0.01032 -0.00590 -0.00218 -0.00275 115 4XY 0.00264 -0.00239 0.00662 0.00051 0.00136 116 4XZ -0.00093 -0.01344 -0.00626 0.00208 0.01220 117 4YZ 0.00507 -0.00514 -0.02348 -0.00169 -0.00198 118 14 H 1S -0.05922 -0.00899 -0.03392 0.01518 0.03026 119 2S -0.65913 0.47098 0.15137 0.11688 0.11298 120 15 H 1S -0.03646 0.01795 -0.04196 0.00550 -0.02144 121 2S -0.53276 -0.09831 0.07715 0.09634 0.19822 122 16 C 1S -0.04245 0.02517 0.01174 -0.00098 0.00753 123 2S 0.04860 -0.02438 -0.00762 0.00883 0.00490 124 2PX -0.03237 0.14628 0.02905 0.00401 -0.01000 125 2PY 0.32592 0.14219 0.07091 -0.06989 -0.01890 126 2PZ -0.12549 0.20180 0.02873 -0.00684 0.05848 127 3S 0.69516 -0.42764 -0.49250 0.01366 -0.20470 128 3PX -0.14527 0.58974 -0.15294 0.00255 -0.00976 129 3PY 1.37299 0.47728 0.29434 -0.28808 -0.14405 130 3PZ -0.45302 0.90093 0.04787 -0.03161 0.24744 131 4XX 0.01494 0.00164 -0.00573 -0.00480 0.00054 132 4YY -0.02627 -0.00809 0.01241 0.00498 0.00126 133 4ZZ 0.00596 0.01032 -0.00592 0.00218 0.00275 134 4XY 0.00264 -0.00241 -0.00662 0.00051 0.00135 135 4XZ 0.00094 0.01343 -0.00628 -0.00208 -0.01221 136 4YZ 0.00509 -0.00510 0.02348 -0.00169 -0.00199 137 17 H 1S 0.05916 0.00897 -0.03397 -0.01519 -0.03027 138 2S 0.65905 -0.47085 0.15203 -0.11687 -0.11293 139 18 H 1S 0.03643 -0.01803 -0.04192 -0.00550 0.02145 140 2S 0.53275 0.09854 0.07665 -0.09635 -0.19825 141 19 O 1S 0.00214 0.00067 -0.00131 0.01839 -0.04211 142 2S -0.00236 -0.01330 -0.02278 -0.05335 0.03818 143 2PX -0.01728 0.03933 0.03681 0.18589 -0.17937 144 2PY 0.00801 -0.02600 -0.03324 -0.08116 -0.01777 145 2PZ 0.03257 0.00828 -0.01285 0.15780 -0.16683 146 3S -0.00742 0.01953 0.09575 -0.17063 0.92181 147 3PX 0.01097 0.04496 0.00250 0.44732 -0.39736 148 3PY -0.01785 -0.03114 -0.03092 -0.21309 -0.29191 149 3PZ 0.04119 0.04895 -0.00681 0.41044 -0.27634 150 4XX 0.00245 -0.00765 -0.00359 -0.00469 -0.02430 151 4YY 0.00397 -0.00386 -0.00885 0.00901 0.00077 152 4ZZ -0.00188 0.00046 -0.01008 -0.00491 -0.01832 153 4XY -0.00587 -0.00003 -0.00149 -0.02044 -0.02167 154 4XZ 0.00772 -0.00505 -0.00142 -0.00122 0.01204 155 4YZ -0.00538 0.00457 0.00267 -0.01789 -0.01720 156 20 O 1S -0.00214 -0.00067 -0.00131 -0.01840 0.04211 157 2S 0.00236 0.01327 -0.02282 0.05336 -0.03818 158 2PX 0.01728 -0.03928 0.03689 -0.18589 0.17937 159 2PY 0.00797 -0.02595 0.03329 -0.08118 -0.01773 160 2PZ -0.03256 -0.00829 -0.01284 -0.15779 0.16682 161 3S 0.00736 -0.01940 0.09576 0.17067 -0.92178 162 3PX -0.01097 -0.04496 0.00259 -0.44733 0.39736 163 3PY -0.01791 -0.03110 0.03097 -0.21315 -0.29186 164 3PZ -0.04119 -0.04894 -0.00672 -0.41041 0.27638 165 4XX -0.00244 0.00765 -0.00360 0.00468 0.02430 166 4YY -0.00397 0.00385 -0.00886 -0.00902 -0.00078 167 4ZZ 0.00188 -0.00048 -0.01008 0.00492 0.01833 168 4XY -0.00587 -0.00003 0.00149 -0.02044 -0.02167 169 4XZ -0.00771 0.00505 -0.00143 0.00122 -0.01204 170 4YZ -0.00537 0.00456 -0.00267 -0.01789 -0.01720 171 21 C 1S -0.00001 0.00001 0.00678 0.00000 0.00000 172 2S 0.00003 -0.00002 -0.02251 0.00000 -0.00001 173 2PX -0.00003 -0.00001 -0.00888 0.00000 0.00002 174 2PY 0.09126 -0.07179 0.00006 -0.03524 0.31611 175 2PZ 0.00000 0.00001 0.02875 0.00001 -0.00002 176 3S 0.00004 -0.00009 -0.05187 0.00000 0.00003 177 3PX -0.00006 0.00006 0.03586 0.00001 -0.00001 178 3PY -0.07853 -0.09359 0.00010 -0.95931 -0.10076 179 3PZ 0.00001 0.00002 0.05968 0.00009 0.00003 180 4XX 0.00000 0.00000 -0.00469 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00334 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00191 0.00000 0.00000 183 4XY 0.00726 -0.00631 0.00000 -0.00644 0.01097 184 4XZ 0.00000 0.00000 0.00287 0.00000 0.00000 185 4YZ 0.00156 -0.00332 0.00000 -0.00987 0.01510 186 22 H 1S 0.00000 -0.00001 -0.01420 0.00000 0.00000 187 2S 0.00006 0.00001 0.04274 -0.00001 -0.00001 188 23 H 1S 0.00000 0.00002 0.00723 0.00000 -0.00001 189 2S -0.00004 0.00003 -0.06128 -0.00001 -0.00002 66 67 68 69 70 V V V V V Eigenvalues -- 0.43216 0.47398 0.47797 0.49140 0.50831 1 1 C 1S -0.09297 -0.00204 -0.03357 -0.00378 -0.00425 2 2S 0.03024 -0.05806 0.01639 0.06494 -0.33228 3 2PX 0.04081 -0.09815 0.16384 0.12707 -0.08380 4 2PY 0.15076 -0.04999 -0.22075 -0.24782 -0.03594 5 2PZ 0.11604 0.12623 0.11083 0.13661 -0.06437 6 3S 3.56252 0.19220 1.45035 -0.00106 0.36926 7 3PX 1.02286 0.08515 1.81200 -0.14194 0.06527 8 3PY 2.25637 -0.03479 -1.70901 0.36938 0.01910 9 3PZ 1.26244 -0.11660 1.45122 -0.15638 0.07976 10 4XX 0.00255 0.00695 -0.01396 0.01031 -0.00994 11 4YY -0.00687 -0.00880 0.02035 -0.02339 -0.04662 12 4ZZ 0.00742 -0.00206 0.00211 0.01747 -0.01513 13 4XY -0.00892 0.00696 -0.00318 -0.01909 0.00376 14 4XZ 0.00498 -0.00170 -0.00250 0.01944 -0.03193 15 4YZ -0.00824 0.00591 -0.00462 -0.01975 0.00081 16 2 C 1S 0.08006 0.00726 0.04116 -0.00014 -0.00065 17 2S -0.05678 -0.09495 0.01187 0.02357 -0.13252 18 2PX -0.11020 -0.04985 0.05355 -0.24900 0.09739 19 2PY -0.12926 -0.06163 -0.05962 -0.00812 -0.00593 20 2PZ -0.14486 -0.02262 0.19037 -0.19374 0.07374 21 3S -2.35129 0.00631 -2.13742 0.15012 -0.00512 22 3PX 0.28442 0.04128 1.64583 0.47731 -0.05943 23 3PY -1.87574 0.04020 -0.91896 -0.00695 -0.10349 24 3PZ -0.57149 0.19642 1.79557 0.34710 -0.17698 25 4XX 0.00039 -0.00233 0.02197 0.01143 -0.00869 26 4YY 0.00201 0.01229 -0.00826 -0.00915 -0.00644 27 4ZZ -0.00842 -0.02266 -0.01410 -0.01042 -0.00569 28 4XY -0.01700 0.01242 -0.00695 -0.02815 0.01018 29 4XZ -0.01030 -0.00884 0.01370 0.01366 -0.02766 30 4YZ -0.00523 -0.01338 -0.01281 -0.02801 0.00001 31 3 C 1S -0.08006 0.00718 -0.04117 -0.00014 -0.00067 32 2S 0.05680 -0.09493 -0.01162 0.02361 -0.13255 33 2PX 0.11027 -0.04993 -0.05362 -0.24899 0.09736 34 2PY -0.12926 0.06149 -0.05982 0.00806 0.00596 35 2PZ 0.14489 -0.02294 -0.19040 -0.19365 0.07365 36 3S 2.35119 0.01020 2.13751 0.14963 -0.00438 37 3PX -0.28407 0.03807 -1.64573 0.47776 -0.05992 38 3PY -1.87563 -0.04182 -0.91939 0.00717 0.10304 39 3PZ 0.57179 0.19283 -1.79570 0.34778 -0.17729 40 4XX -0.00039 -0.00237 -0.02196 0.01143 -0.00869 41 4YY -0.00202 0.01231 0.00824 -0.00913 -0.00645 42 4ZZ 0.00843 -0.02262 0.01415 -0.01044 -0.00570 43 4XY -0.01699 -0.01243 -0.00692 0.02816 -0.01019 44 4XZ 0.01030 -0.00887 -0.01367 0.01365 -0.02766 45 4YZ -0.00523 0.01335 -0.01283 0.02802 -0.00001 46 4 C 1S 0.09297 -0.00198 0.03358 -0.00378 -0.00423 47 2S -0.03029 -0.05808 -0.01623 0.06495 -0.33230 48 2PX -0.04082 -0.09849 -0.16354 0.12708 -0.08383 49 2PY 0.15076 0.04957 -0.22077 0.24795 0.03588 50 2PZ -0.11610 0.12605 -0.11101 0.13659 -0.06443 51 3S -3.56240 0.18954 -1.45092 -0.00090 0.36865 52 3PX -1.02320 0.08171 -1.81206 -0.14139 0.06478 53 3PY 2.25601 0.03138 -1.70983 -0.36870 -0.01936 54 3PZ -1.26271 -0.11937 -1.45089 -0.15598 0.07931 55 4XX -0.00255 0.00698 0.01395 0.01030 -0.00994 56 4YY 0.00685 -0.00884 -0.02035 -0.02337 -0.04663 57 4ZZ -0.00741 -0.00206 -0.00209 0.01747 -0.01514 58 4XY -0.00892 -0.00697 -0.00315 0.01910 -0.00375 59 4XZ -0.00498 -0.00169 0.00252 0.01943 -0.03192 60 4YZ -0.00824 -0.00592 -0.00459 0.01976 -0.00081 61 5 H 1S -0.04078 0.00358 -0.03609 -0.01154 -0.07767 62 2S 1.03638 -0.07799 0.42455 0.04202 -0.04255 63 6 H 1S 0.04078 0.00364 0.03607 -0.01154 -0.07764 64 2S -1.03641 -0.07878 -0.42439 0.04206 -0.04271 65 7 C 1S -0.00852 -0.00397 0.00860 0.00102 -0.02783 66 2S 0.00023 -0.21686 -0.06343 -0.08096 -0.01548 67 2PX 0.01231 0.05381 -0.10271 -0.19444 0.16425 68 2PY 0.01551 -0.31626 0.06990 0.02022 -0.20519 69 2PZ -0.02132 0.10345 -0.11335 0.10951 0.29646 70 3S 0.24238 0.06158 0.06701 0.02890 0.07293 71 3PX -0.06031 -0.04810 -0.10786 0.22598 -0.16292 72 3PY 0.09741 0.42505 0.15036 0.02391 0.19061 73 3PZ 0.03029 -0.22613 -0.09947 -0.13183 -0.32426 74 4XX 0.00107 0.00758 -0.00262 -0.00457 0.00940 75 4YY -0.00313 -0.07467 -0.00898 -0.00699 -0.01798 76 4ZZ 0.00219 0.02591 0.00880 -0.00177 -0.03214 77 4XY 0.00293 -0.00272 0.00244 -0.01435 0.02750 78 4XZ 0.00122 -0.02770 0.00473 -0.00534 -0.02621 79 4YZ 0.00143 -0.00263 -0.00128 -0.02036 -0.00775 80 8 H 1S -0.00191 -0.07817 0.02203 -0.08485 -0.19784 81 2S -0.07237 -0.02449 -0.02993 0.08759 -0.04188 82 9 C 1S 0.00851 -0.00400 -0.00859 0.00102 -0.02782 83 2S -0.00018 -0.21672 0.06385 -0.08100 -0.01553 84 2PX -0.01226 0.05406 0.10251 -0.19448 0.16425 85 2PY 0.01547 0.31641 0.06929 -0.02027 0.20525 86 2PZ 0.02132 0.10366 0.11310 0.10946 0.29638 87 3S -0.24238 0.06163 -0.06719 0.02906 0.07282 88 3PX 0.06021 -0.04786 0.10803 0.22599 -0.16295 89 3PY 0.09747 -0.42488 0.15116 -0.02401 -0.19048 90 3PZ -0.03028 -0.22583 0.09990 -0.13175 -0.32413 91 4XX -0.00107 0.00758 0.00259 -0.00457 0.00939 92 4YY 0.00314 -0.07466 0.00913 -0.00699 -0.01798 93 4ZZ -0.00220 0.02590 -0.00884 -0.00177 -0.03215 94 4XY 0.00292 0.00272 0.00245 0.01435 -0.02750 95 4XZ -0.00122 -0.02771 -0.00467 -0.00534 -0.02621 96 4YZ 0.00143 0.00265 -0.00129 0.02036 0.00775 97 10 H 1S 0.00192 -0.07824 -0.02186 -0.08485 -0.19783 98 2S 0.07233 -0.02437 0.03004 0.08763 -0.04190 99 11 H 1S -0.08373 0.07555 0.03341 -0.01004 -0.02089 100 2S 0.74068 0.00056 0.21713 -0.02504 -0.07769 101 12 H 1S 0.08373 0.07549 -0.03353 -0.01003 -0.02087 102 2S -0.74067 0.00018 -0.21713 -0.02506 -0.07779 103 13 C 1S 0.05781 -0.00519 0.00860 0.00041 0.00109 104 2S 0.02157 -0.06908 -0.00002 0.06024 0.00092 105 2PX -0.01437 -0.16202 -0.01018 0.07793 0.21392 106 2PY -0.02795 0.05329 0.18911 -0.29533 -0.02149 107 2PZ 0.08589 0.16438 -0.15375 0.04043 -0.00802 108 3S -1.82650 0.05278 -0.03549 -0.21174 0.08718 109 3PX 0.50920 0.23948 0.06406 -0.13886 -0.28030 110 3PY 0.40618 -0.04947 1.14342 0.30643 0.05975 111 3PZ 1.62422 -0.14343 -0.40059 -0.03659 -0.01694 112 4XX -0.01906 -0.00220 0.00426 -0.01283 0.00775 113 4YY -0.00216 -0.01653 0.00722 0.06120 0.00628 114 4ZZ 0.02745 -0.00827 -0.01039 -0.03537 -0.00315 115 4XY -0.00209 -0.02135 -0.00244 0.01224 0.02780 116 4XZ 0.01030 -0.02762 0.02009 -0.00821 0.04328 117 4YZ 0.00175 0.01510 0.00793 0.01221 -0.00196 118 14 H 1S -0.05311 -0.08384 0.07751 -0.02362 0.14627 119 2S -0.17285 -0.08908 -0.11359 0.07985 0.02160 120 15 H 1S -0.05921 0.13977 -0.06630 -0.02978 -0.17007 121 2S -0.28293 -0.06694 0.03730 0.04888 0.06074 122 16 C 1S -0.05781 -0.00520 -0.00860 0.00041 0.00109 123 2S -0.02159 -0.06905 0.00015 0.06023 0.00094 124 2PX 0.01440 -0.16203 0.01052 0.07793 0.21391 125 2PY -0.02800 -0.05282 0.18923 0.29523 0.02149 126 2PZ -0.08586 0.16469 0.15347 0.04027 -0.00803 127 3S 1.82654 0.05267 0.03545 -0.21157 0.08734 128 3PX -0.50894 0.23939 -0.06465 -0.13896 -0.28043 129 3PY 0.40590 0.05166 1.14337 -0.30680 -0.05943 130 3PZ -1.62435 -0.14251 0.40057 -0.03682 -0.01694 131 4XX 0.01907 -0.00219 -0.00424 -0.01283 0.00774 132 4YY 0.00215 -0.01656 -0.00720 0.06120 0.00629 133 4ZZ -0.02746 -0.00826 0.01039 -0.03538 -0.00313 134 4XY -0.00208 0.02134 -0.00250 -0.01223 -0.02779 135 4XZ -0.01028 -0.02767 -0.02005 -0.00820 0.04330 136 4YZ 0.00175 -0.01509 0.00796 -0.01224 0.00196 137 17 H 1S 0.05307 -0.08397 -0.07733 -0.02360 0.14630 138 2S 0.17288 -0.08883 0.11372 0.07987 0.02162 139 18 H 1S 0.05925 0.13990 0.06605 -0.02979 -0.17010 140 2S 0.28286 -0.06704 -0.03721 0.04891 0.06075 141 19 O 1S -0.00186 0.01081 0.00848 -0.00174 0.01451 142 2S 0.02441 0.05184 0.01334 -0.03066 -0.13482 143 2PX -0.04318 0.06608 0.01171 -0.02350 -0.00452 144 2PY 0.02800 -0.08558 0.04259 -0.07266 0.11358 145 2PZ 0.01782 0.04864 0.07964 0.00509 0.13818 146 3S 0.02138 -0.49433 -0.13177 0.07022 0.26423 147 3PX 0.00347 -0.04412 0.11392 -0.07299 -0.06760 148 3PY -0.01734 0.33907 -0.01486 0.01391 -0.01209 149 3PZ 0.00912 -0.00435 0.06747 0.07319 0.03810 150 4XX 0.00513 0.05359 0.01300 -0.00814 -0.01022 151 4YY 0.01150 -0.05524 0.01120 -0.01384 -0.02058 152 4ZZ 0.00653 0.04800 0.01695 -0.02073 -0.02284 153 4XY -0.00422 0.02185 0.00794 -0.01260 0.00404 154 4XZ 0.00977 -0.01919 0.01775 -0.01579 0.03916 155 4YZ -0.00900 0.02335 -0.00250 -0.00084 0.00754 156 20 O 1S 0.00186 0.01079 -0.00850 -0.00174 0.01451 157 2S -0.02440 0.05182 -0.01346 -0.03067 -0.13482 158 2PX 0.04321 0.06606 -0.01182 -0.02347 -0.00452 159 2PY 0.02800 0.08568 0.04245 0.07266 -0.11358 160 2PZ -0.01783 0.04844 -0.07979 0.00511 0.13821 161 3S -0.02139 -0.49403 0.13284 0.07026 0.26426 162 3PX -0.00345 -0.04438 -0.11385 -0.07298 -0.06761 163 3PY -0.01734 -0.33908 -0.01419 -0.01389 0.01208 164 3PZ -0.00914 -0.00444 -0.06745 0.07320 0.03809 165 4XX -0.00512 0.05356 -0.01311 -0.00814 -0.01022 166 4YY -0.01150 -0.05527 -0.01110 -0.01384 -0.02058 167 4ZZ -0.00653 0.04797 -0.01706 -0.02073 -0.02284 168 4XY -0.00423 -0.02183 0.00799 0.01260 -0.00404 169 4XZ -0.00976 -0.01922 -0.01772 -0.01579 0.03917 170 4YZ -0.00900 -0.02333 -0.00246 0.00083 -0.00754 171 21 C 1S 0.00000 0.01004 -0.00001 0.00756 -0.01609 172 2S 0.00000 -0.36575 0.00036 -0.00672 0.09797 173 2PX 0.00003 0.37671 -0.00038 -0.13866 -0.29038 174 2PY 0.10843 0.00003 -0.00496 0.00002 -0.00001 175 2PZ 0.00001 0.31867 -0.00034 0.05632 0.03595 176 3S 0.00005 0.91962 -0.00093 -0.07166 -0.12252 177 3PX -0.00009 -0.79805 0.00084 0.39772 0.43638 178 3PY -0.12640 -0.00019 -0.10561 -0.00001 -0.00002 179 3PZ 0.00004 -0.71017 0.00080 -0.12302 -0.34433 180 4XX 0.00000 -0.01089 0.00001 -0.02611 -0.03731 181 4YY 0.00000 0.03632 -0.00004 0.00515 0.00492 182 4ZZ -0.00001 -0.01434 0.00002 0.02865 0.01858 183 4XY 0.00484 0.00000 0.00375 0.00000 0.00000 184 4XZ 0.00000 -0.01529 0.00002 0.01364 -0.00821 185 4YZ 0.00822 0.00001 0.00878 0.00000 0.00000 186 22 H 1S 0.00002 0.05631 -0.00007 -0.11199 -0.15009 187 2S 0.00003 0.05050 -0.00005 -0.09424 -0.07489 188 23 H 1S -0.00002 0.03704 -0.00004 0.07920 0.08960 189 2S -0.00007 0.00411 -0.00002 0.07707 0.24454 71 72 73 74 75 V V V V V Eigenvalues -- 0.52317 0.54653 0.54787 0.54867 0.56891 1 1 C 1S -0.00606 -0.00087 0.00970 -0.00161 0.04595 2 2S -0.17989 0.02073 0.09693 0.19010 0.09133 3 2PX 0.01263 -0.01979 0.01788 -0.19929 -0.01982 4 2PY -0.18847 -0.05072 -0.00127 0.09637 -0.23834 5 2PZ 0.04500 0.03791 -0.16583 0.26799 0.07356 6 3S 0.37919 0.05684 -0.15435 -0.27861 -0.97571 7 3PX 0.09657 0.01578 -0.00247 0.05846 -0.66279 8 3PY 0.22966 0.14571 -0.03750 -0.19693 0.32635 9 3PZ -0.04111 0.00551 0.14543 -0.27091 -0.61403 10 4XX 0.01531 -0.00514 -0.00696 0.00157 -0.01362 11 4YY -0.04916 0.01492 0.01347 0.04497 0.06038 12 4ZZ 0.00329 -0.00250 0.02890 -0.01503 0.00265 13 4XY 0.00937 -0.00416 0.03014 -0.01828 -0.00517 14 4XZ -0.00370 0.00467 0.04123 -0.00954 0.03635 15 4YZ 0.00033 -0.00399 0.03194 0.00180 -0.00603 16 2 C 1S 0.00899 0.00573 -0.00060 0.00295 -0.01426 17 2S -0.00219 -0.04224 -0.05166 -0.00461 0.08406 18 2PX 0.10642 -0.08840 -0.06894 -0.10156 -0.31262 19 2PY 0.03799 -0.07525 -0.15433 -0.08897 -0.03788 20 2PZ -0.12388 -0.08034 -0.04275 0.04513 -0.10964 21 3S -0.34137 0.12861 0.16715 0.27594 1.12944 22 3PX -0.14067 0.16522 0.18585 0.04869 0.09999 23 3PY -0.32845 0.13215 0.27331 0.41132 0.75559 24 3PZ 0.35715 -0.01519 0.02013 -0.03803 -0.21576 25 4XX 0.01346 -0.00387 -0.02920 0.00060 -0.00194 26 4YY 0.01941 0.00488 0.05567 -0.00780 0.01822 27 4ZZ -0.02599 -0.00241 -0.03663 0.01725 0.00643 28 4XY -0.00180 0.00196 -0.00009 0.01284 -0.00477 29 4XZ -0.01480 0.00896 -0.00277 0.02602 0.04070 30 4YZ -0.03559 0.01210 0.01246 0.01926 0.02385 31 3 C 1S 0.00901 -0.00573 -0.00059 0.00295 0.01424 32 2S -0.00224 0.04216 -0.05168 -0.00451 -0.08409 33 2PX 0.10641 0.08832 -0.06896 -0.10175 0.31253 34 2PY -0.03796 -0.07502 0.15436 0.08899 -0.03793 35 2PZ -0.12385 0.08027 -0.04287 0.04516 0.10971 36 3S -0.34174 -0.12833 0.16713 0.27647 -1.12942 37 3PX -0.14033 -0.16506 0.18601 0.04875 -0.10009 38 3PY 0.32870 0.13169 -0.27342 -0.41175 0.75584 39 3PZ 0.35728 0.01524 0.02039 -0.03823 0.21544 40 4XX 0.01346 0.00384 -0.02920 0.00060 0.00197 41 4YY 0.01942 -0.00482 0.05567 -0.00779 -0.01826 42 4ZZ -0.02599 0.00237 -0.03664 0.01726 -0.00645 43 4XY 0.00180 0.00195 0.00008 -0.01282 -0.00479 44 4XZ -0.01481 -0.00895 -0.00276 0.02604 -0.04074 45 4YZ 0.03557 0.01209 -0.01248 -0.01927 0.02385 46 4 C 1S -0.00607 0.00088 0.00970 -0.00159 -0.04594 47 2S -0.17988 -0.02055 0.09694 0.19015 -0.09136 48 2PX 0.01261 0.01973 0.01790 -0.19934 0.01962 49 2PY 0.18851 -0.05074 0.00131 -0.09626 -0.23851 50 2PZ 0.04502 -0.03794 -0.16583 0.26808 -0.07346 51 3S 0.37968 -0.05711 -0.15441 -0.27918 0.97576 52 3PX 0.09697 -0.01576 -0.00241 0.05810 0.66295 53 3PY -0.22956 0.14581 0.03768 0.19674 0.32671 54 3PZ -0.04073 -0.00552 0.14544 -0.27131 0.61394 55 4XX 0.01531 0.00514 -0.00695 0.00155 0.01361 56 4YY -0.04916 -0.01489 0.01347 0.04500 -0.06036 57 4ZZ 0.00329 0.00253 0.02890 -0.01503 -0.00265 58 4XY -0.00936 -0.00419 -0.03014 0.01827 -0.00514 59 4XZ -0.00370 -0.00463 0.04124 -0.00953 -0.03635 60 4YZ -0.00032 -0.00402 -0.03193 -0.00181 -0.00600 61 5 H 1S -0.01072 0.01997 0.26224 -0.05689 0.16820 62 2S -0.04808 0.06542 -0.11993 0.01403 -0.20194 63 6 H 1S -0.01073 -0.01972 0.26226 -0.05682 -0.16827 64 2S -0.04791 -0.06554 -0.11994 0.01391 0.20200 65 7 C 1S -0.00943 -0.04597 -0.00656 -0.02133 0.01977 66 2S 0.01699 0.04457 -0.16613 0.00670 -0.08467 67 2PX 0.33505 -0.14732 -0.29027 0.00094 -0.43680 68 2PY -0.06254 0.18006 -0.13165 -0.18651 0.07033 69 2PZ -0.13089 0.03244 0.02828 0.07929 -0.05746 70 3S -0.14349 1.08405 0.00765 -0.13931 -0.12593 71 3PX -0.40218 0.68440 0.54045 0.14243 0.89800 72 3PY 0.19252 0.72463 0.37960 0.35599 -0.13513 73 3PZ 0.17635 0.27192 0.15197 -0.03085 0.07758 74 4XX -0.02496 0.00941 -0.00440 0.00145 0.01655 75 4YY 0.00108 -0.02171 -0.03085 -0.00934 -0.00732 76 4ZZ 0.00252 0.00998 0.01538 -0.00804 0.02193 77 4XY 0.02332 -0.01329 -0.04770 -0.00794 0.00655 78 4XZ -0.01118 -0.01145 -0.01522 -0.02019 0.02833 79 4YZ 0.02613 -0.01530 -0.00186 -0.00882 -0.00057 80 8 H 1S 0.09124 -0.08755 0.00263 -0.12369 0.04079 81 2S 0.08666 0.39161 0.31228 0.18590 0.03411 82 9 C 1S -0.00944 0.04596 -0.00661 -0.02134 -0.01978 83 2S 0.01704 -0.04472 -0.16620 0.00673 0.08445 84 2PX 0.33504 0.14706 -0.29043 0.00074 0.43674 85 2PY 0.06249 0.18028 0.13146 0.18643 0.07033 86 2PZ -0.13089 -0.03243 0.02824 0.07930 0.05738 87 3S -0.14342 -1.08415 0.00910 -0.13911 0.12631 88 3PX -0.40207 -0.68383 0.54120 0.14295 -0.89776 89 3PY -0.19267 0.72401 -0.38038 -0.35613 -0.13508 90 3PZ 0.17632 -0.27189 0.15250 -0.03083 -0.07750 91 4XX -0.02496 -0.00942 -0.00439 0.00147 -0.01654 92 4YY 0.00107 0.02167 -0.03088 -0.00934 0.00730 93 4ZZ 0.00253 -0.00996 0.01538 -0.00803 -0.02195 94 4XY -0.02333 -0.01324 0.04771 0.00793 0.00656 95 4XZ -0.01118 0.01142 -0.01524 -0.02019 -0.02835 96 4YZ -0.02613 -0.01531 0.00188 0.00883 -0.00053 97 10 H 1S 0.09121 0.08754 0.00255 -0.12373 -0.04101 98 2S 0.08669 -0.39122 0.31276 0.18601 -0.03405 99 11 H 1S 0.04057 -0.05740 0.26305 -0.01737 -0.11282 100 2S -0.13436 -0.00639 -0.08729 0.20362 -0.24336 101 12 H 1S 0.04057 0.05767 0.26302 -0.01745 0.11260 102 2S -0.13428 0.00639 -0.08732 0.20350 0.24331 103 13 C 1S 0.00315 0.00388 0.00067 0.00096 0.00265 104 2S -0.11647 -0.04278 -0.06196 0.09976 -0.11671 105 2PX 0.01448 0.10523 0.06450 -0.23215 0.04361 106 2PY -0.07438 0.07397 0.19294 -0.06783 -0.05801 107 2PZ 0.27272 0.11203 0.09852 -0.27080 0.16947 108 3S 0.15265 0.28487 -0.17595 -0.21757 0.56049 109 3PX 0.00039 0.04623 -0.11803 0.26120 -0.31145 110 3PY 0.04443 -0.15985 -0.25156 0.12002 -0.31019 111 3PZ -0.32955 -0.08417 -0.05968 0.35102 -0.42710 112 4XX 0.00286 -0.00994 0.02647 -0.03045 0.00338 113 4YY -0.00476 0.00934 -0.04680 0.02866 -0.00367 114 4ZZ -0.01540 0.00897 -0.00720 0.01713 0.00004 115 4XY -0.00627 -0.00236 0.02247 -0.01526 0.00000 116 4XZ -0.02150 0.00649 0.00206 -0.01421 0.01261 117 4YZ 0.00579 -0.00416 0.03313 0.01485 -0.00835 118 14 H 1S -0.00185 -0.01437 0.15763 -0.13214 0.08356 119 2S -0.01812 -0.15945 0.00891 0.10860 0.22205 120 15 H 1S 0.06274 -0.00685 0.06187 0.05800 -0.06038 121 2S -0.05189 0.04573 -0.01780 -0.02806 -0.01687 122 16 C 1S 0.00316 -0.00388 0.00068 0.00096 -0.00265 123 2S -0.11648 0.04275 -0.06198 0.09973 0.11665 124 2PX 0.01441 -0.10524 0.06460 -0.23193 -0.04359 125 2PY 0.07441 0.07383 -0.19305 0.06782 -0.05797 126 2PZ 0.27279 -0.11204 0.09857 -0.27078 -0.16935 127 3S 0.15262 -0.28507 -0.17561 -0.21728 -0.56037 128 3PX 0.00055 -0.04623 -0.11800 0.26093 0.31133 129 3PY -0.04465 -0.15970 0.25167 -0.11976 -0.31018 130 3PZ -0.32961 0.08424 -0.05981 0.35088 0.42702 131 4XX 0.00287 0.00995 0.02646 -0.03044 -0.00338 132 4YY -0.00476 -0.00937 -0.04679 0.02865 0.00367 133 4ZZ -0.01540 -0.00898 -0.00719 0.01713 -0.00004 134 4XY 0.00626 -0.00236 -0.02248 0.01526 0.00002 135 4XZ -0.02149 -0.00650 0.00210 -0.01424 -0.01262 136 4YZ -0.00579 -0.00422 -0.03311 -0.01484 -0.00833 137 17 H 1S -0.00184 0.01445 0.15767 -0.13213 -0.08360 138 2S -0.01815 0.15948 0.00869 0.10855 -0.22192 139 18 H 1S 0.06272 0.00698 0.06181 0.05804 0.06038 140 2S -0.05194 -0.04581 -0.01767 -0.02803 0.01691 141 19 O 1S -0.00213 -0.00737 0.00120 0.00435 0.00343 142 2S -0.13986 0.09613 -0.01282 -0.15657 -0.07786 143 2PX 0.10179 0.02720 -0.07684 0.02802 0.10067 144 2PY 0.15664 -0.21096 0.03975 0.11669 0.14942 145 2PZ -0.08793 0.05689 -0.03774 -0.04657 0.04620 146 3S 0.61704 -0.27734 0.07987 0.56885 0.54591 147 3PX 0.00951 -0.21854 0.05030 -0.00992 0.04148 148 3PY -0.19742 0.01602 -0.02191 -0.15445 -0.09893 149 3PZ -0.12205 -0.25864 0.06404 0.01263 -0.02105 150 4XX -0.04010 0.02056 -0.01282 -0.03974 0.00340 151 4YY 0.00212 -0.00016 0.02099 -0.00638 -0.01381 152 4ZZ -0.04401 0.01478 -0.01035 -0.04212 0.00358 153 4XY 0.00353 0.05391 -0.01832 -0.01257 -0.00365 154 4XZ 0.03596 -0.01610 -0.01298 0.02834 0.05646 155 4YZ -0.00380 0.05929 -0.02260 -0.01784 0.00426 156 20 O 1S -0.00214 0.00737 0.00119 0.00434 -0.00342 157 2S -0.13984 -0.09622 -0.01271 -0.15654 0.07778 158 2PX 0.10179 -0.02726 -0.07681 0.02805 -0.10069 159 2PY -0.15663 -0.21110 -0.03956 -0.11665 0.14947 160 2PZ -0.08790 -0.05692 -0.03764 -0.04652 -0.04627 161 3S 0.61695 0.27773 0.07965 0.56881 -0.54573 162 3PX 0.00951 0.21857 0.05004 -0.00998 -0.04142 163 3PY 0.19740 0.01617 0.02193 0.15445 -0.09886 164 3PZ -0.12211 0.25868 0.06374 0.01248 0.02114 165 4XX -0.04010 -0.02059 -0.01279 -0.03973 -0.00344 166 4YY 0.00212 0.00020 0.02100 -0.00638 0.01380 167 4ZZ -0.04400 -0.01483 -0.01034 -0.04212 -0.00361 168 4XY -0.00353 0.05394 0.01825 0.01256 -0.00364 169 4XZ 0.03596 0.01610 -0.01299 0.02835 -0.05647 170 4YZ 0.00378 0.05932 0.02253 0.01780 0.00427 171 21 C 1S -0.01514 -0.00001 -0.00360 -0.02240 0.00000 172 2S 0.14613 0.00014 0.13347 0.25161 0.00003 173 2PX -0.06756 -0.00016 -0.17553 -0.28136 -0.00007 174 2PY 0.00001 -0.85349 0.00043 0.00012 0.25761 175 2PZ -0.45843 -0.00013 -0.22613 -0.30841 -0.00011 176 3S -0.30172 -0.00022 -0.23243 -0.34922 -0.00006 177 3PX 0.11480 0.00047 0.63346 0.66129 0.00026 178 3PY 0.00001 1.46686 -0.00073 -0.00017 -0.53806 179 3PZ 0.94772 0.00048 0.72768 0.94684 0.00038 180 4XX 0.02772 0.00001 0.00797 0.01272 0.00000 181 4YY -0.03415 -0.00003 -0.02556 -0.01963 0.00000 182 4ZZ -0.03183 0.00001 0.00557 -0.02083 -0.00001 183 4XY 0.00000 -0.04313 0.00002 0.00000 0.03033 184 4XZ 0.00053 0.00002 0.03057 0.01649 0.00001 185 4YZ 0.00000 -0.05048 0.00003 0.00001 0.02434 186 22 H 1S 0.06056 -0.00006 -0.09365 -0.06896 -0.00005 187 2S 0.03876 -0.00013 -0.19590 -0.13678 -0.00007 188 23 H 1S -0.16535 -0.00011 -0.13043 -0.23001 -0.00009 189 2S -0.22761 -0.00017 -0.20038 -0.31352 -0.00011 76 77 78 79 80 V V V V V Eigenvalues -- 0.57935 0.60744 0.61335 0.61823 0.63631 1 1 C 1S 0.02295 0.01988 0.00851 0.02372 0.02650 2 2S -0.06306 -0.14437 0.12613 0.22318 -0.02179 3 2PX -0.22301 0.05293 -0.48225 -0.08621 0.26955 4 2PY 0.28148 0.11563 -0.06861 0.17264 -0.07865 5 2PZ -0.12524 -0.25515 0.26113 -0.06384 -0.15256 6 3S -0.04651 0.00728 -0.11454 -0.67911 -0.29973 7 3PX 0.19960 -0.31666 0.61751 -0.09330 -0.61321 8 3PY -0.30235 0.24845 0.23459 -0.19765 -0.08382 9 3PZ 0.02666 -0.02199 -0.09243 -0.11238 -0.09977 10 4XX -0.01057 0.00318 -0.01416 0.02514 0.02657 11 4YY 0.02669 -0.01807 0.00204 0.04660 0.01843 12 4ZZ 0.00416 0.00128 0.06270 -0.00916 -0.02956 13 4XY -0.01575 -0.00188 -0.02490 0.01467 -0.01088 14 4XZ 0.01698 0.01539 0.04333 0.03474 0.01491 15 4YZ -0.02142 -0.00097 0.02861 0.02742 0.00042 16 2 C 1S -0.04631 -0.03207 0.00298 -0.02862 0.00125 17 2S 0.00216 -0.03542 0.14756 0.06690 -0.05547 18 2PX 0.02280 0.01909 -0.15836 0.19084 0.12211 19 2PY 0.11243 0.11463 0.06958 -0.08343 0.01312 20 2PZ 0.00279 -0.12872 0.05832 -0.22805 -0.47152 21 3S -0.11918 -0.08024 -0.47134 0.23607 0.47030 22 3PX -0.30234 -0.45325 0.09805 -0.42856 -0.18795 23 3PY -0.07656 -0.24668 -0.41883 0.77725 0.26978 24 3PZ -0.12605 -0.32258 -0.05089 0.09696 0.60589 25 4XX 0.02317 0.01958 0.01652 -0.03104 -0.01821 26 4YY -0.03220 -0.03854 0.02955 0.03261 0.01888 27 4ZZ -0.04532 -0.03156 -0.02863 -0.01866 -0.00444 28 4XY 0.03577 0.02180 -0.02096 0.01416 0.02064 29 4XZ -0.06398 -0.05132 -0.02250 -0.00524 0.01099 30 4YZ -0.01037 -0.03621 0.02628 -0.01172 -0.01810 31 3 C 1S -0.04633 0.03202 0.00303 -0.02866 -0.00125 32 2S 0.00222 0.03525 0.14760 0.06689 0.05547 33 2PX 0.02254 -0.01854 -0.15844 0.19096 -0.12215 34 2PY -0.11246 0.11490 -0.06938 0.08322 0.01326 35 2PZ 0.00279 0.12835 0.05843 -0.22828 0.47157 36 3S -0.11839 0.08129 -0.47097 0.23588 -0.47032 37 3PX -0.30235 0.45245 0.09886 -0.42934 0.18794 38 3PY 0.07607 -0.24827 0.41823 -0.77687 0.26963 39 3PZ -0.12644 0.32263 -0.05019 0.09660 -0.60608 40 4XX 0.02317 -0.01965 0.01648 -0.03103 0.01819 41 4YY -0.03221 0.03853 0.02962 0.03256 -0.01885 42 4ZZ -0.04532 0.03159 -0.02857 -0.01869 0.00444 43 4XY -0.03577 0.02175 0.02099 -0.01420 0.02065 44 4XZ -0.06397 0.05134 -0.02241 -0.00531 -0.01099 45 4YZ 0.01035 -0.03615 -0.02635 0.01176 -0.01810 46 4 C 1S 0.02299 -0.01986 0.00849 0.02374 -0.02650 47 2S -0.06305 0.14434 0.12637 0.22298 0.02181 48 2PX -0.22306 -0.05222 -0.48233 -0.08608 -0.26956 49 2PY -0.28139 0.11532 0.06885 -0.17292 -0.07859 50 2PZ -0.12517 0.25450 0.26159 -0.06423 0.15256 51 3S -0.04722 -0.00799 -0.11467 -0.67914 0.29957 52 3PX 0.19902 0.31545 0.61799 -0.09388 0.61325 53 3PY 0.30211 0.24909 -0.23405 0.19730 -0.08387 54 3PZ 0.02610 0.02203 -0.09248 -0.11243 0.09985 55 4XX -0.01058 -0.00314 -0.01417 0.02516 -0.02656 56 4YY 0.02674 0.01811 0.00209 0.04655 -0.01844 57 4ZZ 0.00416 -0.00139 0.06270 -0.00915 0.02957 58 4XY 0.01574 -0.00195 0.02490 -0.01467 -0.01090 59 4XZ 0.01700 -0.01542 0.04332 0.03476 -0.01489 60 4YZ 0.02143 -0.00097 -0.02859 -0.02743 0.00041 61 5 H 1S 0.01107 0.04072 0.20320 0.23034 0.06947 62 2S 0.00030 -0.13985 0.08620 -0.12258 -0.16895 63 6 H 1S 0.01119 -0.04074 0.20318 0.23036 -0.06935 64 2S 0.00007 0.13954 0.08639 -0.12281 0.16895 65 7 C 1S -0.00533 -0.01846 0.01196 0.00899 0.01500 66 2S -0.34787 -0.22843 0.13603 0.21700 -0.14379 67 2PX -0.10721 -0.17650 0.12756 0.04008 0.01438 68 2PY 0.06047 0.33671 0.16221 -0.06954 -0.23755 69 2PZ -0.12501 -0.23652 -0.04745 0.12715 0.11717 70 3S 0.64566 0.66031 0.03141 -0.46210 0.68287 71 3PX 0.26494 0.53558 -0.14702 -0.14183 -0.17587 72 3PY -0.16181 -0.33479 -0.39358 0.20964 0.76950 73 3PZ 0.19566 0.51819 -0.00374 -0.06556 0.15663 74 4XX 0.01624 0.02775 0.02568 -0.00533 -0.05021 75 4YY -0.03594 -0.06438 0.03856 0.01190 0.04354 76 4ZZ -0.01961 0.00805 -0.02287 0.02908 -0.00402 77 4XY -0.01725 -0.00330 0.01257 0.01360 -0.00558 78 4XZ -0.01730 0.00244 0.01810 0.01522 0.00563 79 4YZ -0.04665 -0.00505 0.00041 0.05780 0.00840 80 8 H 1S -0.17112 -0.09509 0.00234 0.28340 0.20255 81 2S 0.04867 0.04668 -0.18005 -0.01042 0.24488 82 9 C 1S -0.00533 0.01845 0.01200 0.00896 -0.01499 83 2S -0.34791 0.22837 0.13639 0.21675 0.14394 84 2PX -0.10745 0.17620 0.12789 0.03997 -0.01433 85 2PY -0.06071 0.33708 -0.16156 0.06925 -0.23765 86 2PZ -0.12509 0.23674 -0.04704 0.12696 -0.11709 87 3S 0.64553 -0.66064 0.03034 -0.46114 -0.68302 88 3PX 0.26547 -0.53530 -0.14802 -0.14141 0.17574 89 3PY 0.16215 -0.33572 0.39280 -0.20956 0.76963 90 3PZ 0.19565 -0.51817 -0.00463 -0.06503 -0.15683 91 4XX 0.01626 -0.02778 0.02562 -0.00531 0.05021 92 4YY -0.03597 0.06432 0.03868 0.01182 -0.04351 93 4ZZ -0.01961 -0.00798 -0.02289 0.02910 0.00401 94 4XY 0.01724 -0.00328 -0.01258 -0.01359 -0.00559 95 4XZ -0.01729 -0.00246 0.01810 0.01522 -0.00562 96 4YZ 0.04666 -0.00512 -0.00044 -0.05779 0.00839 97 10 H 1S -0.17116 0.09535 0.00256 0.28333 -0.20246 98 2S 0.04863 -0.04637 -0.18007 -0.01033 -0.24497 99 11 H 1S -0.23793 0.16231 0.10875 0.05957 -0.02494 100 2S 0.00862 0.03286 -0.24791 0.31250 -0.05904 101 12 H 1S -0.23794 -0.16243 0.10846 0.05978 0.02506 102 2S 0.00845 -0.03210 -0.24801 0.31257 0.05898 103 13 C 1S 0.01476 -0.00271 0.00443 0.00859 0.02528 104 2S -0.12543 0.14553 -0.01687 0.01981 -0.23402 105 2PX 0.00944 -0.09603 0.16357 -0.06150 0.07828 106 2PY -0.24622 -0.04759 0.05469 -0.33675 0.31945 107 2PZ 0.33542 -0.38614 0.05302 -0.02663 -0.01538 108 3S 0.33029 -0.51263 0.01778 0.10319 1.00025 109 3PX 0.05090 0.20344 -0.29581 0.19832 -0.18681 110 3PY 0.35150 -0.01175 -0.17850 0.64564 -0.75634 111 3PZ -0.39520 1.03878 -0.28521 0.19636 -0.11140 112 4XX -0.00546 -0.01708 0.02317 -0.03486 -0.03156 113 4YY 0.01432 0.00231 -0.02675 0.06353 0.03132 114 4ZZ -0.00033 0.02031 0.00272 -0.00946 0.00900 115 4XY -0.01813 0.00334 0.01066 0.00904 -0.00515 116 4XZ -0.00126 0.00810 0.00996 0.01346 0.02602 117 4YZ -0.00832 -0.00055 0.00251 0.04209 -0.01761 118 14 H 1S -0.01268 -0.06825 0.15685 -0.00603 0.03314 119 2S -0.01765 -0.01864 0.09270 -0.12505 0.13493 120 15 H 1S 0.02458 -0.02262 0.06166 -0.03827 0.04350 121 2S 0.03054 -0.10401 0.06981 -0.06523 0.16974 122 16 C 1S 0.01475 0.00272 0.00444 0.00859 -0.02528 123 2S -0.12541 -0.14551 -0.01725 0.02007 0.23403 124 2PX 0.00933 0.09566 0.16373 -0.06146 -0.07817 125 2PY 0.24642 -0.04695 -0.05492 0.33692 0.31945 126 2PZ 0.33542 0.38611 0.05372 -0.02728 0.01523 127 3S 0.33037 0.51283 0.01916 0.10226 -1.00025 128 3PX 0.05092 -0.20263 -0.29610 0.19838 0.18654 129 3PY -0.35141 -0.01315 0.17879 -0.64576 -0.75632 130 3PZ -0.39521 -1.03820 -0.28728 0.19815 0.11162 131 4XX -0.00544 0.01701 0.02318 -0.03488 0.03158 132 4YY 0.01431 -0.00218 -0.02674 0.06351 -0.03133 133 4ZZ -0.00033 -0.02033 0.00269 -0.00941 -0.00900 134 4XY 0.01813 0.00334 -0.01066 -0.00903 -0.00517 135 4XZ -0.00126 -0.00806 0.00997 0.01346 -0.02599 136 4YZ 0.00832 -0.00061 -0.00250 -0.04211 -0.01763 137 17 H 1S -0.01262 0.06801 0.15700 -0.00614 -0.03306 138 2S -0.01750 0.01843 0.09281 -0.12523 -0.13486 139 18 H 1S 0.02452 0.02245 0.06171 -0.03828 -0.04346 140 2S 0.03051 0.10382 0.07012 -0.06543 -0.16982 141 19 O 1S 0.00312 -0.00518 0.00036 -0.00266 0.00252 142 2S -0.02574 0.02869 0.01996 0.06316 -0.05439 143 2PX -0.05922 0.07566 -0.00526 -0.03002 -0.01941 144 2PY -0.10322 0.09288 -0.03118 0.13869 -0.02634 145 2PZ -0.03145 0.05433 0.04679 0.04791 0.04089 146 3S -0.12446 0.39305 -0.09127 -0.00202 0.03972 147 3PX 0.10639 -0.16423 0.02283 -0.05347 0.02376 148 3PY 0.01758 -0.07620 -0.03014 -0.02714 -0.03785 149 3PZ 0.10300 -0.11045 0.00070 -0.02968 0.03687 150 4XX -0.03162 0.05000 -0.00147 0.03262 -0.03822 151 4YY -0.00102 -0.00501 0.00500 0.02291 -0.00362 152 4ZZ -0.00324 0.00952 0.00513 0.01440 -0.00613 153 4XY -0.01987 0.01737 -0.00224 0.02094 0.00114 154 4XZ -0.03225 0.05519 0.00749 0.01455 -0.01013 155 4YZ -0.00810 0.01178 0.00722 0.00976 0.00319 156 20 O 1S 0.00312 0.00518 0.00037 -0.00267 -0.00253 157 2S -0.02577 -0.02866 0.01990 0.06325 0.05443 158 2PX -0.05914 -0.07574 -0.00540 -0.03000 0.01939 159 2PY 0.10312 0.09270 0.03135 -0.13872 -0.02637 160 2PZ -0.03145 -0.05436 0.04671 0.04802 -0.04084 161 3S -0.12412 -0.39297 -0.09196 -0.00189 -0.03973 162 3PX 0.10639 0.16418 0.02315 -0.05364 -0.02378 163 3PY -0.01751 -0.07623 0.03002 0.02718 -0.03781 164 3PZ 0.10299 0.11049 0.00091 -0.02985 -0.03688 165 4XX -0.03160 -0.04997 -0.00157 0.03267 0.03823 166 4YY -0.00103 0.00504 0.00501 0.02292 0.00363 167 4ZZ -0.00324 -0.00952 0.00512 0.01443 0.00613 168 4XY 0.01986 0.01734 0.00227 -0.02096 0.00113 169 4XZ -0.03221 -0.05520 0.00739 0.01460 0.01014 170 4YZ 0.00810 0.01179 -0.00719 -0.00978 0.00319 171 21 C 1S 0.00672 -0.00001 0.00311 -0.00174 0.00000 172 2S -0.03541 0.00005 -0.00720 0.03274 0.00002 173 2PX -0.08770 -0.00008 0.02113 -0.02756 -0.00001 174 2PY -0.00007 -0.04603 -0.00005 0.00012 0.00713 175 2PZ -0.04554 0.00003 0.08452 0.12316 0.00004 176 3S -0.01864 0.00000 -0.07414 -0.07534 -0.00006 177 3PX 0.46554 0.00023 -0.14449 -0.05298 -0.00002 178 3PY 0.00018 0.09954 0.00010 -0.00028 -0.07581 179 3PZ 0.29344 0.00000 -0.34154 -0.52023 -0.00016 180 4XX 0.00060 0.00001 -0.01688 -0.00842 -0.00001 181 4YY -0.00666 -0.00002 0.01212 -0.01985 0.00000 182 4ZZ 0.00258 0.00001 0.01032 0.02786 0.00001 183 4XY -0.00001 0.02055 0.00002 -0.00001 -0.01142 184 4XZ 0.03119 0.00000 -0.01173 -0.03021 -0.00001 185 4YZ 0.00000 0.00656 0.00000 0.00001 0.00525 186 22 H 1S -0.08722 -0.00002 -0.00110 0.02246 0.00000 187 2S -0.20516 -0.00014 0.09486 0.00114 0.00003 188 23 H 1S -0.08735 -0.00002 0.10538 0.19900 0.00006 189 2S -0.05852 -0.00001 0.14871 0.19918 0.00006 81 82 83 84 85 V V V V V Eigenvalues -- 0.66309 0.67863 0.71283 0.72293 0.74094 1 1 C 1S 0.04388 0.04068 0.02180 -0.00066 0.02247 2 2S -0.18412 0.01601 0.19126 0.03952 -0.11317 3 2PX -0.42791 0.01926 0.02954 -0.14850 0.36932 4 2PY -0.24121 -0.19977 0.19012 0.00912 -0.10212 5 2PZ 0.16984 0.06715 -0.12729 0.11293 -0.23444 6 3S 0.68026 0.05598 0.49764 0.33059 0.35993 7 3PX 0.68472 -0.01984 0.17958 0.43487 -0.95776 8 3PY 0.61404 -0.00952 -0.28697 -0.08006 0.15926 9 3PZ -0.27664 -0.18085 0.44490 -0.17983 0.40896 10 4XX -0.01811 0.00021 0.01720 -0.00203 -0.00083 11 4YY 0.05569 0.03387 0.03658 0.00920 0.01784 12 4ZZ 0.00472 0.01634 0.01255 0.00319 -0.01675 13 4XY -0.00624 0.00961 -0.05107 -0.03838 -0.00900 14 4XZ 0.04063 0.04481 0.05958 0.00283 0.01291 15 4YZ -0.01271 0.00701 -0.03756 -0.01358 -0.00661 16 2 C 1S -0.01596 0.00039 -0.01539 0.00177 0.01016 17 2S 0.13199 0.19974 0.31506 -0.15349 0.06536 18 2PX -0.20699 -0.02793 -0.22059 0.27926 -0.33057 19 2PY 0.09176 0.21999 0.38878 0.10201 -0.03093 20 2PZ -0.16108 -0.02605 -0.03768 -0.57862 0.07890 21 3S -0.52205 -0.56572 -0.75148 0.51807 0.17585 22 3PX -0.05437 0.06070 0.79424 -0.18664 0.62061 23 3PY -0.31369 -0.59580 -0.95231 -0.28773 0.04435 24 3PZ 0.20163 0.12250 0.14150 1.37124 -0.13460 25 4XX 0.03423 0.01574 0.00043 0.00462 -0.00737 26 4YY -0.02155 0.01495 -0.02482 -0.04485 -0.00825 27 4ZZ -0.01795 -0.02117 0.01898 0.02189 0.03448 28 4XY 0.01044 -0.01117 -0.00612 0.01329 -0.01580 29 4XZ -0.03371 0.00780 -0.01103 0.00163 0.00904 30 4YZ 0.02063 -0.02493 0.01128 0.01103 0.00452 31 3 C 1S 0.01596 -0.00040 -0.01539 0.00176 -0.01016 32 2S -0.13194 -0.19973 0.31508 -0.15354 -0.06505 33 2PX 0.20705 0.02791 -0.22039 0.27947 0.33107 34 2PY 0.09176 0.22002 -0.38877 -0.10207 -0.03107 35 2PZ 0.16105 0.02598 -0.03753 -0.57866 -0.07819 36 3S 0.52185 0.56587 -0.75192 0.51780 -0.17643 37 3PX 0.05432 -0.06077 0.79429 -0.18666 -0.62166 38 3PY -0.31348 -0.59606 0.95244 0.28804 0.04452 39 3PZ -0.20153 -0.12247 0.14145 1.37140 0.13280 40 4XX -0.03422 -0.01575 0.00044 0.00463 0.00740 41 4YY 0.02155 -0.01496 -0.02482 -0.04487 0.00828 42 4ZZ 0.01794 0.02117 0.01897 0.02188 -0.03449 43 4XY 0.01044 -0.01118 0.00615 -0.01328 -0.01575 44 4XZ 0.03370 -0.00779 -0.01102 0.00163 -0.00900 45 4YZ 0.02063 -0.02493 -0.01127 -0.01102 0.00454 46 4 C 1S -0.04388 -0.04067 0.02179 -0.00066 -0.02251 47 2S 0.18408 -0.01596 0.19132 0.03953 0.11331 48 2PX 0.42781 -0.01923 0.02954 -0.14878 -0.36927 49 2PY -0.24112 -0.19985 -0.18997 -0.00903 -0.10187 50 2PZ -0.16975 -0.06717 -0.12715 0.11314 0.23474 51 3S -0.68018 -0.05625 0.49776 0.33080 -0.36096 52 3PX -0.68459 0.01974 0.18000 0.43571 0.95748 53 3PY 0.61385 -0.00943 0.28716 0.08005 0.15869 54 3PZ 0.27653 0.18077 0.44504 -0.17992 -0.40942 55 4XX 0.01809 -0.00021 0.01717 -0.00205 0.00081 56 4YY -0.05571 -0.03385 0.03662 0.00923 -0.01787 57 4ZZ -0.00470 -0.01634 0.01255 0.00319 0.01677 58 4XY -0.00622 0.00961 0.05107 0.03838 -0.00901 59 4XZ -0.04063 -0.04480 0.05956 0.00282 -0.01297 60 4YZ -0.01271 0.00700 0.03755 0.01357 -0.00664 61 5 H 1S 0.15105 0.17452 0.03548 -0.04072 0.03708 62 2S 0.04251 -0.24951 0.17660 0.10204 -0.11770 63 6 H 1S -0.15106 -0.17446 0.03551 -0.04069 -0.03736 64 2S -0.04245 0.24943 0.17676 0.10222 0.11776 65 7 C 1S -0.00160 0.01345 -0.00635 -0.01661 0.00627 66 2S 0.09426 -0.02705 0.16153 -0.11920 0.33762 67 2PX 0.29345 0.08911 -0.01225 -0.09396 0.31911 68 2PY 0.09449 -0.20689 -0.16809 0.02573 0.38107 69 2PZ -0.10987 0.05386 0.22052 0.06931 0.00958 70 3S -0.51525 0.34661 -0.49839 0.50480 -1.87001 71 3PX -0.68340 -0.25202 -0.15959 0.02803 -1.00515 72 3PY -0.32305 0.69182 0.37792 -0.19771 -1.04120 73 3PZ 0.05505 0.03148 -0.45957 0.00725 -0.60716 74 4XX 0.01615 -0.03512 -0.03097 -0.02274 0.01324 75 4YY -0.01973 0.03974 -0.00459 -0.01106 -0.05511 76 4ZZ -0.00312 0.00451 0.03594 0.00307 0.02736 77 4XY 0.00430 -0.00343 0.03107 -0.02836 0.01760 78 4XZ -0.00650 -0.00722 -0.00864 -0.00056 -0.00374 79 4YZ 0.00048 0.00722 -0.00738 -0.00892 0.00479 80 8 H 1S -0.02609 0.17400 -0.04814 -0.06168 0.07858 81 2S -0.06711 0.13580 -0.01429 -0.06300 -0.39554 82 9 C 1S 0.00159 -0.01345 -0.00636 -0.01662 -0.00627 83 2S -0.09431 0.02711 0.16154 -0.11921 -0.33761 84 2PX -0.29350 -0.08911 -0.01240 -0.09413 -0.31946 85 2PY 0.09445 -0.20687 0.16818 -0.02570 0.38111 86 2PZ 0.10987 -0.05376 0.22058 0.06938 -0.00958 87 3S 0.51554 -0.34672 -0.49824 0.50494 1.87014 88 3PX 0.68347 0.25197 -0.15927 0.02848 1.00565 89 3PY -0.32285 0.69172 -0.37797 0.19784 -1.04115 90 3PZ -0.05496 -0.03162 -0.45951 0.00718 0.60742 91 4XX -0.01614 0.03512 -0.03096 -0.02273 -0.01324 92 4YY 0.01973 -0.03974 -0.00459 -0.01106 0.05510 93 4ZZ 0.00311 -0.00450 0.03594 0.00306 -0.02734 94 4XY 0.00431 -0.00343 -0.03107 0.02836 0.01762 95 4XZ 0.00650 0.00723 -0.00862 -0.00055 0.00378 96 4YZ 0.00049 0.00722 0.00739 0.00892 0.00470 97 10 H 1S 0.02600 -0.17396 -0.04817 -0.06178 -0.07832 98 2S 0.06707 -0.13577 -0.01428 -0.06305 0.39530 99 11 H 1S 0.14272 -0.13515 -0.05764 -0.09197 0.02559 100 2S -0.00300 0.13465 -0.31159 -0.05814 -0.02094 101 12 H 1S -0.14274 0.13516 -0.05770 -0.09198 -0.02546 102 2S 0.00291 -0.13454 -0.31162 -0.05814 0.02084 103 13 C 1S 0.01275 -0.02763 -0.00405 -0.02146 0.00409 104 2S -0.06147 0.31582 0.10739 0.11660 -0.02067 105 2PX -0.07092 0.01410 0.09438 -0.04713 -0.06431 106 2PY 0.29713 -0.45360 0.08287 0.29160 -0.06692 107 2PZ -0.11988 -0.24320 0.14119 -0.10987 0.12090 108 3S 0.24955 -1.09492 -0.30093 -0.91081 -0.10554 109 3PX 0.11574 0.11596 -0.30600 0.18941 0.20491 110 3PY -0.62684 1.47158 -0.38950 -0.66666 0.24716 111 3PZ 0.33523 0.97861 -0.40929 0.37640 -0.37473 112 4XX -0.01801 0.00982 0.02296 0.03435 0.00569 113 4YY 0.02989 -0.03740 -0.01021 -0.01434 -0.00686 114 4ZZ -0.00502 0.02595 -0.00646 -0.04539 0.00194 115 4XY 0.00144 -0.00093 0.01800 0.02753 -0.00017 116 4XZ 0.00004 0.01834 0.01213 -0.00582 -0.00854 117 4YZ -0.00863 0.00203 -0.06661 -0.00366 0.00235 118 14 H 1S 0.02429 -0.14090 0.07617 0.01304 0.05516 119 2S 0.07962 -0.35714 0.19642 -0.08553 -0.07302 120 15 H 1S 0.02149 -0.19711 -0.07255 -0.18933 -0.00222 121 2S 0.05712 -0.36659 0.28893 0.09138 0.09172 122 16 C 1S -0.01275 0.02764 -0.00405 -0.02146 -0.00405 123 2S 0.06146 -0.31582 0.10740 0.11662 0.02068 124 2PX 0.07098 -0.01414 0.09415 -0.04720 0.06430 125 2PY 0.29712 -0.45349 -0.08285 -0.29163 -0.06662 126 2PZ 0.11986 0.24329 0.14121 -0.10987 -0.12052 127 3S -0.24955 1.09497 -0.30096 -0.91081 0.10652 128 3PX -0.11583 -0.11572 -0.30539 0.18956 -0.20501 129 3PY -0.62680 1.47123 0.38919 0.66668 0.24663 130 3PZ -0.33523 -0.97891 -0.40946 0.37640 0.37353 131 4XX 0.01801 -0.00982 0.02295 0.03434 -0.00570 132 4YY -0.02990 0.03741 -0.01019 -0.01433 0.00688 133 4ZZ 0.00502 -0.02596 -0.00647 -0.04538 -0.00188 134 4XY 0.00144 -0.00091 -0.01800 -0.02753 -0.00016 135 4XZ -0.00003 -0.01833 0.01212 -0.00582 0.00856 136 4YZ -0.00861 0.00199 0.06660 0.00364 0.00244 137 17 H 1S -0.02427 0.14082 0.07605 0.01292 -0.05499 138 2S -0.07956 0.35720 0.19628 -0.08558 0.07319 139 18 H 1S -0.02150 0.19719 -0.07250 -0.18921 0.00233 140 2S -0.05707 0.36649 0.28894 0.09132 -0.09133 141 19 O 1S 0.00051 0.00501 -0.00675 0.00640 0.00806 142 2S 0.03357 -0.00150 0.02278 0.00868 0.04019 143 2PX -0.05319 -0.09553 0.18942 -0.02537 -0.09274 144 2PY -0.02605 -0.10264 0.10302 -0.06966 -0.07013 145 2PZ 0.00895 0.10324 -0.08248 0.01075 0.05265 146 3S -0.25045 -0.25315 0.28638 -0.18813 -0.61529 147 3PX 0.04278 0.08567 -0.22128 0.10747 0.24808 148 3PY 0.05044 0.05916 -0.07820 0.06091 0.16549 149 3PZ 0.06209 -0.02944 -0.03330 0.01418 0.09699 150 4XX 0.00801 -0.02369 0.04357 0.00606 0.00326 151 4YY 0.00428 0.01189 0.00048 -0.00065 -0.00727 152 4ZZ 0.00240 -0.00408 -0.00701 0.00571 0.02204 153 4XY -0.00576 0.00622 0.00990 -0.00274 -0.02694 154 4XZ -0.01986 -0.01617 0.02284 -0.00369 -0.03068 155 4YZ -0.02323 0.00583 0.00950 -0.01711 -0.04015 156 20 O 1S -0.00051 -0.00501 -0.00676 0.00640 -0.00806 157 2S -0.03360 0.00152 0.02271 0.00865 -0.04026 158 2PX 0.05318 0.09551 0.18950 -0.02529 0.09258 159 2PY -0.02598 -0.10271 -0.10305 0.06962 -0.07018 160 2PZ -0.00894 -0.10321 -0.08253 0.01065 -0.05270 161 3S 0.25037 0.25319 0.28667 -0.18786 0.61521 162 3PX -0.04272 -0.08569 -0.22138 0.10735 -0.24791 163 3PY 0.05040 0.05919 0.07822 -0.06086 0.16546 164 3PZ -0.06206 0.02944 -0.03332 0.01418 -0.09693 165 4XX -0.00803 0.02370 0.04355 0.00606 -0.00330 166 4YY -0.00430 -0.01188 0.00046 -0.00066 0.00725 167 4ZZ -0.00240 0.00409 -0.00702 0.00569 -0.02206 168 4XY -0.00575 0.00622 -0.00989 0.00274 -0.02695 169 4XZ 0.01986 0.01618 0.02284 -0.00368 0.03065 170 4YZ -0.02322 0.00584 -0.00951 0.01710 -0.04016 171 21 C 1S 0.00000 0.00000 0.00782 -0.00062 -0.00001 172 2S -0.00001 0.00006 0.02791 0.03203 -0.00013 173 2PX 0.00000 -0.00004 0.14206 0.04271 0.00001 174 2PY 0.00691 -0.11717 -0.00004 -0.00002 -0.00317 175 2PZ 0.00000 0.00007 -0.19919 -0.00974 0.00000 176 3S 0.00003 -0.00010 -0.07490 -0.03200 0.00027 177 3PX 0.00001 0.00007 -0.55975 -0.11937 0.00012 178 3PY -0.02810 0.23170 0.00007 0.00003 -0.09581 179 3PZ 0.00005 -0.00013 0.30147 0.09418 0.00016 180 4XX 0.00000 0.00000 0.01673 0.00899 -0.00001 181 4YY 0.00001 0.00000 -0.00981 0.02204 -0.00003 182 4ZZ -0.00001 0.00000 -0.00294 -0.01697 0.00000 183 4XY -0.01310 -0.01827 -0.00001 -0.00001 -0.02575 184 4XZ 0.00001 0.00000 -0.03375 0.01118 0.00002 185 4YZ -0.00173 -0.01544 0.00000 -0.00001 -0.01047 186 22 H 1S -0.00002 0.00000 0.21830 -0.02973 -0.00009 187 2S 0.00000 -0.00002 0.28161 0.08686 -0.00010 188 23 H 1S -0.00004 -0.00001 0.08968 -0.09414 -0.00008 189 2S -0.00002 0.00008 -0.25216 0.00825 -0.00012 86 87 88 89 90 V V V V V Eigenvalues -- 0.75190 0.77536 0.79575 0.79877 0.81071 1 1 C 1S 0.02617 0.00436 0.01006 0.00283 0.00896 2 2S -0.18333 -0.00527 0.02155 0.10190 -0.01146 3 2PX 0.00067 -0.01306 0.15218 0.00869 0.07127 4 2PY 0.17733 0.09392 0.07415 0.41292 0.05470 5 2PZ -0.20923 -0.05869 -0.01443 -0.05199 0.00636 6 3S 0.63308 0.79550 -0.00562 -1.19746 0.04428 7 3PX 0.01966 0.23342 -0.20540 -0.73938 -0.09503 8 3PY -0.45052 -0.33686 -0.08872 -0.93608 -0.05488 9 3PZ 0.28763 0.28197 -0.06436 -0.46143 -0.08847 10 4XX 0.01613 0.00732 0.01225 0.02297 -0.00286 11 4YY 0.00611 0.01560 -0.00027 -0.05610 -0.00165 12 4ZZ -0.01695 -0.00734 -0.00271 0.02453 0.01068 13 4XY 0.00135 -0.03612 0.02547 -0.00655 0.01308 14 4XZ 0.03204 0.01443 0.02362 0.01563 0.01706 15 4YZ -0.01577 -0.05233 0.02053 -0.01722 0.01246 16 2 C 1S -0.00365 0.00521 -0.00442 -0.01244 -0.00370 17 2S -0.17608 0.08617 0.11675 0.14767 -0.00289 18 2PX -0.41654 -0.21914 0.10491 -0.33539 0.05444 19 2PY -0.22960 0.15285 0.07231 -0.01592 0.06697 20 2PZ -0.27847 -0.08740 -0.02439 0.12357 -0.05955 21 3S 0.19703 -0.49454 0.00112 0.06482 0.16003 22 3PX 0.69279 0.69070 -0.20511 0.06779 -0.08297 23 3PY 0.47357 -0.59493 0.02760 0.41772 -0.08690 24 3PZ 0.77537 0.49098 0.10546 -0.62913 0.13113 25 4XX -0.02388 0.01241 -0.01283 0.01375 0.00265 26 4YY -0.00046 -0.00932 0.02460 0.03471 0.00566 27 4ZZ -0.00085 -0.00541 -0.00010 -0.03136 -0.01209 28 4XY 0.03312 0.02532 -0.01055 0.02773 0.00226 29 4XZ -0.03610 0.00902 0.00064 0.01365 0.00640 30 4YZ 0.01606 0.00938 -0.00112 0.00120 -0.00265 31 3 C 1S -0.00366 0.00522 -0.00440 0.01244 -0.00369 32 2S -0.17621 0.08620 0.11661 -0.14784 -0.00304 33 2PX -0.41618 -0.21897 0.10510 0.33525 0.05449 34 2PY 0.22945 -0.15288 -0.07241 -0.01552 -0.06706 35 2PZ -0.27859 -0.08721 -0.02457 -0.12334 -0.05983 36 3S 0.19710 -0.49500 0.00089 -0.06457 0.16038 37 3PX 0.69190 0.69078 -0.20512 -0.06811 -0.08312 38 3PY -0.47342 0.59514 -0.02682 0.41689 0.08738 39 3PZ 0.77552 0.49053 0.10608 0.62788 0.13228 40 4XX -0.02386 0.01242 -0.01284 -0.01378 0.00265 41 4YY -0.00045 -0.00932 0.02459 -0.03468 0.00565 42 4ZZ -0.00091 -0.00542 -0.00009 0.03136 -0.01210 43 4XY -0.03317 -0.02528 0.01054 0.02774 -0.00229 44 4XZ -0.03610 0.00903 0.00062 -0.01366 0.00640 45 4YZ -0.01606 -0.00937 0.00111 0.00123 0.00262 46 4 C 1S 0.02613 0.00436 0.01006 -0.00283 0.00895 47 2S -0.18311 -0.00526 0.02148 -0.10201 -0.01143 48 2PX 0.00023 -0.01298 0.15213 -0.00881 0.07111 49 2PY -0.17760 -0.09366 -0.07394 0.41301 -0.05481 50 2PZ -0.20893 -0.05864 -0.01441 0.05193 0.00638 51 3S 0.63219 0.79569 -0.00449 1.19659 0.04472 52 3PX 0.02072 0.23351 -0.20465 0.73918 -0.09425 53 3PY 0.45090 0.33664 0.08806 -0.93627 0.05500 54 3PZ 0.28690 0.28225 -0.06395 0.46143 -0.08846 55 4XX 0.01614 0.00729 0.01225 -0.02296 -0.00284 56 4YY 0.00608 0.01566 -0.00025 0.05607 -0.00167 57 4ZZ -0.01693 -0.00736 -0.00271 -0.02453 0.01070 58 4XY -0.00136 0.03611 -0.02547 -0.00660 -0.01307 59 4XZ 0.03202 0.01441 0.02363 -0.01563 0.01707 60 4YZ 0.01577 0.05231 -0.02053 -0.01729 -0.01245 61 5 H 1S 0.18829 -0.11645 0.15091 -0.07355 0.09843 62 2S -0.12502 0.15298 -0.24637 -0.49977 -0.18186 63 6 H 1S 0.18822 -0.11640 0.15095 0.07371 0.09841 64 2S -0.12491 0.15317 -0.24598 0.49962 -0.18170 65 7 C 1S 0.00559 0.01482 0.00122 0.00874 -0.00525 66 2S -0.00625 -0.01729 0.27397 -0.08449 0.14426 67 2PX 0.28116 0.13347 0.14395 0.02135 0.03745 68 2PY 0.05738 -0.10271 0.08550 -0.32559 -0.01265 69 2PZ -0.11519 -0.16834 0.21068 -0.30753 0.05139 70 3S -0.21188 -0.44548 -0.11544 0.86616 -0.18048 71 3PX -0.33104 -0.19950 -0.32611 0.36689 -0.11960 72 3PY -0.05454 0.51315 -0.27691 1.44340 0.02884 73 3PZ -0.00425 0.29687 -0.38673 0.97817 -0.01450 74 4XX 0.00320 0.00245 -0.01606 -0.01517 0.01446 75 4YY 0.00796 -0.02457 0.04110 0.05818 0.01679 76 4ZZ -0.02584 0.03922 -0.00115 -0.00838 -0.02626 77 4XY 0.01245 0.03730 -0.04759 -0.00416 -0.00167 78 4XZ -0.03422 0.04485 0.02650 -0.01006 0.01017 79 4YZ -0.04436 0.01524 -0.05744 -0.00393 -0.01678 80 8 H 1S -0.17330 0.27526 -0.17705 -0.01100 -0.05890 81 2S 0.20535 0.17695 -0.06787 0.86378 0.13307 82 9 C 1S 0.00558 0.01482 0.00121 -0.00873 -0.00526 83 2S -0.00682 -0.01724 0.27400 0.08443 0.14417 84 2PX 0.28072 0.13337 0.14398 -0.02135 0.03754 85 2PY -0.05672 0.10272 -0.08567 -0.32554 0.01262 86 2PZ -0.11529 -0.16823 0.21079 0.30742 0.05117 87 3S -0.20869 -0.44538 -0.11589 -0.86621 -0.18016 88 3PX -0.32950 -0.19921 -0.32642 -0.36666 -0.11975 89 3PY 0.05250 -0.51313 0.27760 1.44323 -0.02897 90 3PZ -0.00302 0.29676 -0.38710 -0.97817 -0.01375 91 4XX 0.00318 0.00246 -0.01605 0.01522 0.01444 92 4YY 0.00807 -0.02457 0.04108 -0.05819 0.01679 93 4ZZ -0.02589 0.03922 -0.00116 0.00833 -0.02626 94 4XY -0.01243 -0.03729 0.04759 -0.00417 0.00167 95 4XZ -0.03422 0.04486 0.02650 0.01004 0.01017 96 4YZ 0.04436 -0.01522 0.05743 -0.00395 0.01676 97 10 H 1S -0.17341 0.27523 -0.17702 0.01099 -0.05886 98 2S 0.20619 0.17689 -0.06827 -0.86369 0.13338 99 11 H 1S -0.07055 -0.02055 0.08798 0.06260 0.03391 100 2S 0.19746 -0.22027 -0.03835 -0.13016 -0.09576 101 12 H 1S -0.07063 -0.02065 0.08794 -0.06263 0.03391 102 2S 0.19750 -0.22026 -0.03801 0.13058 -0.09550 103 13 C 1S -0.01430 -0.00144 0.01022 -0.00338 0.00160 104 2S -0.07861 -0.05343 0.08787 0.05457 0.13042 105 2PX 0.00136 0.01260 -0.00142 0.02169 0.23525 106 2PY 0.08153 0.14038 -0.03147 0.15117 0.02890 107 2PZ -0.19745 -0.00081 0.01144 -0.04070 -0.00165 108 3S -0.21587 -0.31074 -0.24821 0.06265 -0.33425 109 3PX 0.06569 -0.22189 0.12706 -0.26950 -0.25625 110 3PY -0.03218 -0.42745 -0.07858 -0.90893 -0.14316 111 3PZ 0.70967 0.01472 -0.13314 0.16236 -0.05177 112 4XX -0.00972 0.01234 0.01485 0.03257 -0.00054 113 4YY -0.00112 -0.03901 -0.00643 0.01825 0.00517 114 4ZZ -0.02406 0.00857 0.01124 -0.04478 0.01804 115 4XY -0.00158 0.01419 -0.05777 0.01105 -0.06493 116 4XZ -0.01091 -0.03286 -0.02158 0.05818 -0.03926 117 4YZ 0.06528 -0.02027 0.01703 -0.00414 0.01558 118 14 H 1S -0.13396 -0.00800 -0.02897 0.24512 -0.17433 119 2S -0.19866 0.24932 0.11665 0.14613 0.40871 120 15 H 1S -0.04962 0.00841 0.28227 -0.21566 0.26232 121 2S -0.31908 -0.06024 -0.05671 0.23108 -0.26236 122 16 C 1S -0.01431 -0.00145 0.01023 0.00337 0.00161 123 2S -0.07856 -0.05341 0.08785 -0.05472 0.13051 124 2PX 0.00164 0.01243 -0.00138 -0.02157 0.23556 125 2PY -0.08166 -0.14044 0.03163 0.15130 -0.02867 126 2PZ -0.19756 -0.00084 0.01152 0.04063 -0.00143 127 3S -0.21566 -0.31076 -0.24855 -0.06156 -0.33464 128 3PX 0.06478 -0.22121 0.12713 0.26928 -0.25728 129 3PY 0.03281 0.42756 0.07770 -0.90979 0.14201 130 3PZ 0.71013 0.01481 -0.13314 -0.16199 -0.05247 131 4XX -0.00972 0.01233 0.01485 -0.03260 -0.00051 132 4YY -0.00113 -0.03899 -0.00646 -0.01821 0.00514 133 4ZZ -0.02405 0.00855 0.01127 0.04476 0.01805 134 4XY 0.00159 -0.01420 0.05777 0.01104 0.06492 135 4XZ -0.01087 -0.03288 -0.02162 -0.05816 -0.03925 136 4YZ -0.06528 0.02028 -0.01702 -0.00415 -0.01556 137 17 H 1S -0.13400 -0.00814 -0.02910 -0.24526 -0.17433 138 2S -0.19837 0.24902 0.11661 -0.14624 0.40916 139 18 H 1S -0.04970 0.00848 0.28237 0.21542 0.26232 140 2S -0.31918 -0.06020 -0.05691 -0.23126 -0.26261 141 19 O 1S -0.00228 -0.00474 0.01091 0.00258 0.00368 142 2S 0.03333 -0.20394 -0.12853 0.00835 -0.03434 143 2PX 0.11613 -0.16475 -0.11467 -0.09440 0.05644 144 2PY -0.05494 0.07717 -0.16285 -0.01580 -0.03953 145 2PZ 0.04618 -0.10417 -0.05925 0.13501 -0.09408 146 3S 0.08690 0.47796 0.21405 0.13054 0.07247 147 3PX -0.14055 -0.04389 0.13159 0.04625 -0.14494 148 3PY 0.01072 -0.00146 0.14888 -0.08606 0.04989 149 3PZ -0.08612 0.10599 0.00519 -0.07982 0.17225 150 4XX 0.02038 -0.04572 0.02146 0.00028 -0.03051 151 4YY -0.00070 -0.05648 -0.09102 0.03295 -0.02240 152 4ZZ 0.01127 -0.08585 -0.03370 -0.01156 0.03292 153 4XY -0.01728 0.00915 -0.03643 0.03033 0.03029 154 4XZ 0.02290 -0.01173 0.05257 0.01331 0.01921 155 4YZ 0.00360 0.03768 -0.00777 0.00411 -0.03297 156 20 O 1S -0.00229 -0.00474 0.01091 -0.00258 0.00368 157 2S 0.03323 -0.20400 -0.12849 -0.00827 -0.03427 158 2PX 0.11627 -0.16466 -0.11466 0.09444 0.05638 159 2PY 0.05487 -0.07716 0.16281 -0.01584 0.03947 160 2PZ 0.04611 -0.10423 -0.05930 -0.13494 -0.09400 161 3S 0.08794 0.47814 0.21391 -0.13078 0.07252 162 3PX -0.14093 -0.04398 0.13158 -0.04625 -0.14499 163 3PY -0.01047 0.00148 -0.14891 -0.08606 -0.04980 164 3PZ -0.08624 0.10600 0.00524 0.07978 0.17223 165 4XX 0.02036 -0.04573 0.02147 -0.00031 -0.03049 166 4YY -0.00069 -0.05651 -0.09103 -0.03290 -0.02237 167 4ZZ 0.01122 -0.08586 -0.03368 0.01161 0.03293 168 4XY 0.01724 -0.00915 0.03645 0.03031 -0.03030 169 4XZ 0.02294 -0.01173 0.05256 -0.01334 0.01924 170 4YZ -0.00366 -0.03770 0.00779 0.00412 0.03298 171 21 C 1S 0.01847 -0.04870 -0.04323 0.00001 -0.00669 172 2S 0.14076 -0.18596 0.30347 -0.00007 0.08005 173 2PX -0.00284 -0.23804 0.30676 -0.00007 -0.52061 174 2PY -0.00001 0.00002 -0.00001 -0.03512 0.00006 175 2PZ -0.03256 0.29844 -0.13175 0.00002 0.54421 176 3S -0.29017 0.54543 -0.33293 0.00008 -0.08102 177 3PX -0.17798 1.11616 -0.90224 0.00010 0.97911 178 3PY -0.00007 -0.00006 0.00000 0.07327 -0.00014 179 3PZ -0.18596 -0.59065 0.07589 -0.00001 -1.15799 180 4XX -0.00501 -0.09614 -0.12721 0.00005 0.12258 181 4YY 0.04204 -0.04460 0.11340 -0.00002 0.02796 182 4ZZ 0.01958 0.04283 0.01557 -0.00002 -0.14223 183 4XY -0.00002 0.00000 0.00000 0.00191 0.00000 184 4XZ -0.01850 0.03493 -0.02841 0.00000 -0.01311 185 4YZ -0.00001 0.00001 -0.00001 -0.00208 -0.00002 186 22 H 1S 0.10121 -0.57524 -0.60237 0.00024 0.47705 187 2S 0.15669 -0.46899 1.17499 -0.00029 -1.23482 188 23 H 1S 0.17107 -0.08999 -0.07299 -0.00002 -0.56971 189 2S 0.10704 0.21423 -0.18113 0.00008 1.38328 91 92 93 94 95 V V V V V Eigenvalues -- 0.82847 0.84210 0.85443 0.86451 0.88061 1 1 C 1S 0.01250 0.00742 -0.02295 -0.00877 -0.01514 2 2S -0.12976 -0.05239 0.05664 0.18455 0.32583 3 2PX 0.04666 -0.08924 -0.20726 -0.12044 -0.21609 4 2PY -0.15776 -0.05243 -0.41086 0.00786 -0.21227 5 2PZ -0.15135 -0.08414 -0.50876 -0.14671 -0.31986 6 3S 0.51871 -0.45066 1.39791 -0.44338 -0.68970 7 3PX -0.14473 0.06101 1.00458 0.16118 0.50358 8 3PY 0.33232 0.38374 1.91109 0.43819 0.43531 9 3PZ 0.87785 0.24533 1.78117 0.55080 0.66142 10 4XX -0.01217 0.01699 -0.00078 0.01959 0.00477 11 4YY 0.01566 -0.02272 0.07392 0.00899 0.02090 12 4ZZ 0.00371 -0.00332 -0.02506 0.00448 0.02015 13 4XY 0.00721 -0.01074 -0.02290 -0.00055 -0.06035 14 4XZ 0.01640 0.01266 -0.02857 0.00402 -0.02713 15 4YZ 0.01601 0.04155 -0.02387 -0.00123 -0.04446 16 2 C 1S -0.00195 0.00721 -0.00749 -0.00085 0.00291 17 2S 0.10203 0.10684 0.08920 0.16352 0.10406 18 2PX -0.12937 -0.06490 -0.00979 -0.08900 0.07350 19 2PY 0.17577 -0.05015 -0.00850 0.09079 0.05746 20 2PZ 0.30205 0.03933 0.01406 0.21701 -0.02445 21 3S -1.31989 -0.35551 -0.73770 -0.80235 -0.42142 22 3PX 0.67158 -0.13433 0.15285 -0.31721 0.01949 23 3PY -0.65127 0.02277 -0.58089 -0.31024 -0.33055 24 3PZ -1.45817 -0.65566 -0.10353 -0.98673 -0.13580 25 4XX -0.02343 -0.03790 0.02421 -0.01859 -0.00874 26 4YY 0.02315 0.00521 -0.06657 0.02637 0.01667 27 4ZZ -0.02705 0.05429 0.03688 0.00014 -0.00778 28 4XY -0.02865 -0.01260 0.03636 -0.01204 0.01119 29 4XZ -0.02592 -0.01194 -0.00299 -0.00971 0.01888 30 4YZ -0.00489 -0.00139 0.02490 0.01341 0.01344 31 3 C 1S 0.00196 0.00720 0.00749 0.00083 0.00289 32 2S -0.10214 0.10685 -0.08912 -0.16349 0.10425 33 2PX 0.12919 -0.06500 0.00978 0.08901 0.07352 34 2PY 0.17535 0.05039 -0.00846 0.09112 -0.05726 35 2PZ -0.30212 0.03906 -0.01407 -0.21696 -0.02461 36 3S 1.31964 -0.35462 0.73754 0.80295 -0.42222 37 3PX -0.67052 -0.13446 -0.15278 0.31718 0.01987 38 3PY -0.64971 -0.02379 -0.58106 -0.31143 0.33023 39 3PZ 1.45875 -0.65450 0.10364 0.98681 -0.13518 40 4XX 0.02345 -0.03786 -0.02422 0.01863 -0.00870 41 4YY -0.02318 0.00517 0.06660 -0.02640 0.01661 42 4ZZ 0.02703 0.05430 -0.03688 -0.00012 -0.00775 43 4XY -0.02866 0.01255 0.03634 -0.01202 -0.01122 44 4XZ 0.02592 -0.01191 0.00299 0.00972 0.01889 45 4YZ -0.00490 0.00140 0.02488 0.01346 -0.01345 46 4 C 1S -0.01251 0.00742 0.02295 0.00879 -0.01514 47 2S 0.12984 -0.05233 -0.05660 -0.18442 0.32581 48 2PX -0.04678 -0.08929 0.20735 0.12073 -0.21630 49 2PY -0.15768 0.05217 -0.41076 0.00773 0.21221 50 2PZ 0.15124 -0.08412 0.50878 0.14710 -0.32005 51 3S -0.51794 -0.45125 -1.39795 0.44321 -0.68931 52 3PX 0.14535 0.06098 -1.00493 -0.16211 0.50442 53 3PY 0.33224 -0.38301 1.91071 0.43859 -0.43498 54 3PZ -0.87726 0.24470 -1.78138 -0.55180 0.66206 55 4XX 0.01216 0.01700 0.00080 -0.01958 0.00475 56 4YY -0.01565 -0.02275 -0.07392 -0.00895 0.02093 57 4ZZ -0.00369 -0.00331 0.02506 -0.00452 0.02015 58 4XY 0.00728 0.01077 -0.02289 -0.00062 0.06037 59 4XZ -0.01642 0.01266 0.02858 -0.00400 -0.02716 60 4YZ 0.01608 -0.04151 -0.02384 -0.00127 0.04448 61 5 H 1S 0.02183 0.18746 -0.33066 -0.12646 -0.30967 62 2S 0.21031 0.14437 1.68736 0.54971 1.02863 63 6 H 1S -0.02214 0.18742 0.33068 0.12668 -0.30977 64 2S -0.20960 0.14406 -1.68736 -0.55072 1.02912 65 7 C 1S 0.00555 0.01307 -0.00609 0.01816 -0.01109 66 2S -0.01074 -0.08961 0.07051 -0.16377 0.50883 67 2PX -0.16018 0.04947 -0.02515 0.00045 -0.05708 68 2PY -0.21290 0.00316 -0.25666 0.16923 -0.25842 69 2PZ 0.22357 0.06618 -0.29155 0.28224 -0.26222 70 3S 0.49645 0.22674 0.51306 -0.15124 -1.11526 71 3PX 0.46920 -0.01253 0.26968 -0.03934 0.20848 72 3PY 0.67157 -0.03888 1.14499 -0.74905 0.63947 73 3PZ -0.70247 -0.11065 1.05194 -0.96401 0.66041 74 4XX 0.00817 0.04416 0.01360 -0.03290 0.03619 75 4YY 0.03559 -0.02122 0.04282 -0.02816 0.02240 76 4ZZ -0.02528 0.01326 -0.01393 0.03294 0.01206 77 4XY 0.00254 -0.00435 -0.00559 0.00749 -0.06120 78 4XZ -0.00363 0.06527 -0.00795 0.00121 -0.00483 79 4YZ -0.01168 0.03943 -0.01751 0.02243 -0.06394 80 8 H 1S -0.08086 0.10604 -0.17417 0.29642 -0.25879 81 2S -0.10134 -0.29796 1.03431 -1.00996 1.13641 82 9 C 1S -0.00555 0.01307 0.00609 -0.01816 -0.01110 83 2S 0.01055 -0.08953 -0.07036 0.16393 0.50881 84 2PX 0.16009 0.04958 0.02523 -0.00039 -0.05710 85 2PY -0.21291 -0.00313 -0.25658 0.16925 0.25839 86 2PZ -0.22363 0.06588 0.29153 -0.28241 -0.26213 87 3S -0.49654 0.22649 -0.51342 0.15076 -1.11498 88 3PX -0.46907 -0.01277 -0.26981 0.03932 0.20853 89 3PY 0.67145 0.03872 1.14467 -0.74906 -0.63945 90 3PZ 0.70239 -0.10979 -1.05204 0.96435 0.66024 91 4XX -0.00822 0.04417 -0.01359 0.03291 0.03619 92 4YY -0.03562 -0.02123 -0.04281 0.02818 0.02243 93 4ZZ 0.02531 0.01328 0.01394 -0.03297 0.01204 94 4XY 0.00248 0.00437 -0.00558 0.00750 0.06120 95 4XZ 0.00360 0.06527 0.00796 -0.00125 -0.00483 96 4YZ -0.01167 -0.03942 -0.01747 0.02245 0.06393 97 10 H 1S 0.08098 0.10598 0.17412 -0.29656 -0.25874 98 2S 0.10131 -0.29738 -1.03407 1.01040 1.13624 99 11 H 1S -0.12853 -0.00664 0.09360 -0.03802 0.09056 100 2S 0.41128 0.07237 -0.04022 0.16166 -0.21875 101 12 H 1S 0.12861 -0.00640 -0.09358 0.03779 0.09077 102 2S -0.41211 0.07171 0.04036 -0.16068 -0.21934 103 13 C 1S -0.00422 -0.02741 -0.01106 0.00279 0.00149 104 2S 0.03651 0.15841 0.09062 -0.01919 -0.21348 105 2PX -0.44438 0.14801 0.10356 0.52779 0.14526 106 2PY 0.27029 0.00859 -0.08190 0.16905 -0.08275 107 2PZ -0.19325 -0.03855 0.05201 -0.28772 -0.07697 108 3S -0.28385 0.53372 -0.55458 -0.23748 0.68669 109 3PX 1.76176 -0.16779 -0.19823 -1.46042 -0.23117 110 3PY -1.12578 0.41163 0.23534 -0.90697 0.27260 111 3PZ 1.14756 0.00323 -0.22338 1.26020 0.15499 112 4XX -0.01209 -0.05664 -0.00740 -0.00067 -0.03147 113 4YY 0.02296 0.07265 -0.00056 0.01253 -0.01315 114 4ZZ -0.01968 0.00383 -0.00270 -0.01611 0.02265 115 4XY 0.00130 -0.00800 -0.00340 -0.01741 -0.00913 116 4XZ -0.03415 0.05672 -0.02078 -0.05666 0.00047 117 4YZ 0.00514 -0.03144 0.00385 0.00880 0.02760 118 14 H 1S -0.04812 -0.26726 -0.07574 -0.13720 -0.10343 119 2S -0.75564 -0.00811 0.29968 0.95984 0.01322 120 15 H 1S -0.04177 -0.34977 0.07771 0.18900 0.05116 121 2S 0.37846 0.12309 -0.04868 -1.11122 -0.40990 122 16 C 1S 0.00423 -0.02741 0.01106 -0.00277 0.00149 123 2S -0.03672 0.15836 -0.09053 0.01930 -0.21353 124 2PX 0.44412 0.14801 -0.10360 -0.52813 0.14481 125 2PY 0.27026 -0.00843 -0.08190 0.16916 0.08285 126 2PZ 0.19328 -0.03833 -0.05199 0.28769 -0.07685 127 3S 0.28396 0.53425 0.55441 0.23671 0.68688 128 3PX -1.76148 -0.16825 0.19832 1.46093 -0.23012 129 3PY -1.12557 -0.41228 0.23536 -0.90724 -0.27320 130 3PZ -1.14768 0.00218 0.22336 -1.25971 0.15456 131 4XX 0.01211 -0.05665 0.00739 0.00071 -0.03145 132 4YY -0.02303 0.07265 0.00058 -0.01251 -0.01317 133 4ZZ 0.01968 0.00385 0.00271 0.01608 0.02265 134 4XY 0.00127 0.00801 -0.00340 -0.01746 0.00911 135 4XZ 0.03416 0.05677 0.02079 0.05665 0.00050 136 4YZ 0.00517 0.03143 0.00385 0.00883 -0.02759 137 17 H 1S 0.04828 -0.26715 0.07576 0.13756 -0.10319 138 2S 0.75541 -0.00794 -0.29973 -0.96011 0.01224 139 18 H 1S 0.04177 -0.34992 -0.07776 -0.18912 0.05094 140 2S -0.37836 0.12338 0.04882 1.11168 -0.40921 141 19 O 1S 0.00235 0.00789 -0.00258 0.00554 0.01245 142 2S -0.06271 -0.25677 -0.07327 0.04128 0.02686 143 2PX 0.06075 -0.11462 0.02358 -0.03453 -0.04237 144 2PY -0.04001 -0.16502 -0.01476 -0.06039 -0.12144 145 2PZ -0.06619 -0.17192 -0.01514 0.05713 0.02552 146 3S 0.00319 0.07241 0.34710 -0.21158 -0.26348 147 3PX 0.04185 0.21803 -0.09164 0.12895 0.10917 148 3PY 0.00210 0.33389 -0.07961 0.14755 0.35100 149 3PZ -0.01083 0.08121 0.06615 -0.10995 -0.06768 150 4XX -0.02109 -0.09697 -0.02556 -0.00551 0.02675 151 4YY -0.00187 -0.08518 -0.00194 0.01519 -0.03009 152 4ZZ -0.02920 -0.06050 -0.03117 0.02675 0.02922 153 4XY 0.00178 0.04625 0.02086 -0.02518 -0.00423 154 4XZ -0.01735 -0.02516 -0.00442 0.02156 0.01475 155 4YZ 0.00596 0.01658 0.00429 0.00000 -0.01254 156 20 O 1S -0.00237 0.00789 0.00258 -0.00554 0.01245 157 2S 0.06284 -0.25676 0.07321 -0.04117 0.02687 158 2PX -0.06071 -0.11465 -0.02358 0.03452 -0.04241 159 2PY -0.04026 0.16494 -0.01467 -0.06050 0.12142 160 2PZ 0.06630 -0.17192 0.01510 -0.05704 0.02555 161 3S -0.00303 0.07250 -0.34703 0.21155 -0.26355 162 3PX -0.04198 0.21800 0.09158 -0.12902 0.10918 163 3PY 0.00249 -0.33379 -0.07977 0.14771 -0.35095 164 3PZ 0.01072 0.08136 -0.06611 0.10989 -0.06772 165 4XX 0.02116 -0.09697 0.02555 0.00555 0.02677 166 4YY 0.00194 -0.08518 0.00190 -0.01517 -0.03010 167 4ZZ 0.02917 -0.06049 0.03116 -0.02670 0.02921 168 4XY 0.00182 -0.04626 0.02085 -0.02517 0.00423 169 4XZ 0.01733 -0.02515 0.00443 -0.02153 0.01474 170 4YZ 0.00593 -0.01657 0.00430 0.00001 0.01255 171 21 C 1S 0.00000 -0.03048 0.00000 0.00000 0.01446 172 2S 0.00011 -0.59696 -0.00008 0.00012 -0.09434 173 2PX 0.00012 0.17549 -0.00007 -0.00009 -0.01064 174 2PY -0.01728 -0.00002 0.01735 0.05022 0.00003 175 2PZ -0.00007 -0.18822 0.00002 0.00011 -0.08005 176 3S -0.00033 1.37951 0.00022 -0.00026 0.36080 177 3PX 0.00004 -0.66895 0.00012 0.00029 -0.14469 178 3PY 0.02806 0.00007 -0.07675 -0.08531 -0.00011 179 3PZ 0.00029 0.38120 -0.00015 -0.00023 -0.06933 180 4XX -0.00005 0.03393 0.00000 -0.00001 0.00607 181 4YY -0.00003 -0.03074 0.00001 0.00001 0.02721 182 4ZZ 0.00008 -0.08758 -0.00001 0.00000 -0.00013 183 4XY 0.00196 0.00000 -0.00514 -0.02282 -0.00002 184 4XZ 0.00002 0.00033 -0.00001 0.00000 -0.04136 185 4YZ -0.01319 -0.00001 0.00650 -0.01569 0.00000 186 22 H 1S -0.00024 0.03573 0.00005 -0.00002 0.07715 187 2S 0.00036 -0.04217 -0.00019 -0.00013 -0.07128 188 23 H 1S 0.00022 -0.26632 -0.00001 -0.00002 0.15205 189 2S -0.00035 -0.39459 0.00008 0.00026 -0.15718 96 97 98 99 100 V V V V V Eigenvalues -- 0.88445 0.88520 0.88709 0.89806 0.91385 1 1 C 1S -0.01247 -0.00099 -0.00704 -0.00840 -0.00500 2 2S -0.09911 0.10391 0.11902 0.22263 -0.10247 3 2PX -0.21773 0.18905 -0.33468 -0.08960 0.06204 4 2PY -0.10820 -0.10782 0.16572 -0.19097 0.06362 5 2PZ -0.25473 0.20611 -0.27883 -0.25476 -0.00492 6 3S 0.09345 -1.06474 -0.04532 -0.90070 0.46158 7 3PX 0.56656 -1.30819 1.38467 0.31197 0.05057 8 3PY 0.28899 0.61619 -1.08407 0.73555 -0.14742 9 3PZ 0.62113 -1.24091 1.13784 0.67328 0.08960 10 4XX -0.00102 -0.02075 0.02333 0.04777 0.01913 11 4YY -0.02544 0.02171 -0.01027 -0.00917 -0.01483 12 4ZZ 0.02230 -0.02110 0.01911 -0.00777 -0.02186 13 4XY -0.03485 -0.00753 -0.03028 -0.00218 0.02179 14 4XZ -0.02836 -0.03797 0.00102 -0.00087 0.00504 15 4YZ -0.03860 -0.00329 -0.02883 0.00363 -0.01500 16 2 C 1S 0.00179 -0.02138 -0.02360 0.01639 0.00614 17 2S -0.16910 0.37575 0.21028 -0.23060 -0.11124 18 2PX -0.05331 0.12839 -0.11754 -0.05368 0.01985 19 2PY 0.20058 -0.62028 -0.14193 0.23602 0.26354 20 2PZ -0.04183 0.12068 -0.21384 0.06375 -0.02681 21 3S -0.05877 0.01028 -1.22507 0.36651 0.31433 22 3PX 0.16675 -0.88382 0.94883 -0.23004 0.03666 23 3PY -0.68730 1.87189 0.13576 -0.79216 -0.44612 24 3PZ 0.04548 -0.93865 1.13542 -0.41087 0.33620 25 4XX -0.01961 0.06473 0.01693 -0.05982 -0.03332 26 4YY 0.00814 -0.07717 -0.04749 0.01932 0.04421 27 4ZZ -0.02830 0.06084 0.02154 0.01070 -0.02962 28 4XY 0.00769 -0.03114 0.04842 -0.01337 0.00576 29 4XZ -0.02253 0.02829 -0.00815 -0.03226 -0.00732 30 4YZ 0.03209 -0.05462 0.02210 -0.00044 0.01768 31 3 C 1S 0.00233 0.02134 0.02360 0.01638 0.00616 32 2S -0.17890 -0.37111 -0.21047 -0.23058 -0.11140 33 2PX -0.05679 -0.12691 0.11764 -0.05372 0.02009 34 2PY -0.21682 -0.61484 -0.14223 -0.23600 -0.26375 35 2PZ -0.04542 -0.11939 0.21378 0.06388 -0.02674 36 3S -0.06070 -0.00891 1.22487 0.36636 0.31511 37 3PX 0.19181 0.87899 -0.94884 -0.23010 0.03598 38 3PY 0.73689 1.85368 0.13656 0.79208 0.44669 39 3PZ 0.07217 0.93645 -1.13557 -0.41153 0.33576 40 4XX -0.02129 -0.06418 -0.01699 -0.05983 -0.03333 41 4YY 0.01009 0.07688 0.04754 0.01930 0.04421 42 4ZZ -0.02988 -0.06002 -0.02159 0.01072 -0.02960 43 4XY -0.00859 -0.03094 0.04839 0.01337 -0.00581 44 4XZ -0.02329 -0.02767 0.00812 -0.03227 -0.00728 45 4YZ -0.03357 -0.05378 0.02203 0.00047 -0.01770 46 4 C 1S -0.01243 0.00132 0.00701 -0.00839 -0.00500 47 2S -0.10200 -0.10106 -0.11908 0.22251 -0.10237 48 2PX -0.22305 -0.18328 0.33421 -0.08951 0.06202 49 2PY 0.10506 -0.11060 0.16606 0.19094 -0.06339 50 2PZ -0.26037 -0.19934 0.27828 -0.25474 -0.00497 51 3S 0.12281 1.06149 0.04503 -0.90045 0.46168 52 3PX 0.60300 1.29280 -1.38346 0.31152 0.05054 53 3PY -0.27081 0.62368 -1.08508 -0.73561 0.14619 54 3PZ 0.65521 1.22419 -1.13655 0.67317 0.08962 55 4XX -0.00048 0.02078 -0.02333 0.04777 0.01914 56 4YY -0.02601 -0.02102 0.01022 -0.00917 -0.01480 57 4ZZ 0.02287 0.02051 -0.01905 -0.00778 -0.02188 58 4XY 0.03468 -0.00841 -0.03020 0.00218 -0.02179 59 4XZ -0.02735 0.03871 -0.00107 -0.00086 0.00502 60 4YZ 0.03853 -0.00429 -0.02877 -0.00364 0.01499 61 5 H 1S -0.17018 0.02319 -0.15806 0.01101 0.02042 62 2S 0.71815 -0.48228 0.73643 0.78944 -0.07441 63 6 H 1S -0.17078 -0.01871 0.15765 0.01105 0.02030 64 2S 0.73122 0.46348 -0.73495 0.78914 -0.07390 65 7 C 1S 0.00227 0.00499 0.00751 0.00499 0.00012 66 2S -0.38494 0.08786 -0.25022 -0.04358 -0.02176 67 2PX -0.07979 -0.03072 -0.00794 0.06991 0.09928 68 2PY 0.17557 -0.06875 0.09113 0.09680 0.06929 69 2PZ 0.28388 0.01899 0.37534 -0.00122 0.07430 70 3S 0.94522 -0.41762 0.66197 0.07883 0.08808 71 3PX 0.03121 0.06337 0.00010 -0.17654 -0.23621 72 3PY -0.45724 -0.17556 -0.25452 -0.22495 -0.08135 73 3PZ -0.50668 -0.11632 -1.04771 -0.11507 -0.15168 74 4XX -0.02970 0.00498 -0.03131 -0.00712 -0.01459 75 4YY -0.01570 0.00231 -0.01786 0.01743 0.00753 76 4ZZ -0.01388 -0.00079 0.01029 -0.02249 0.00087 77 4XY 0.04667 -0.00671 0.00209 0.00815 0.01544 78 4XZ 0.02039 -0.00530 0.01022 -0.02419 0.03471 79 4YZ 0.06436 0.00405 0.02109 -0.02715 -0.00866 80 8 H 1S 0.24831 -0.01215 0.27871 -0.07540 -0.00255 81 2S -0.92023 -0.03064 -0.95958 -0.06866 -0.14610 82 9 C 1S 0.00213 -0.00505 -0.00752 0.00499 0.00011 83 2S -0.38747 -0.07760 0.24999 -0.04358 -0.02164 84 2PX -0.07902 0.03278 0.00772 0.06985 0.09930 85 2PY -0.17725 -0.06395 0.09101 -0.09665 -0.06934 86 2PZ 0.28387 -0.02663 -0.37509 -0.00123 0.07427 87 3S 0.95740 0.39215 -0.66129 0.07883 0.08790 88 3PX 0.02956 -0.06405 0.00021 -0.17653 -0.23625 89 3PY 0.45214 -0.18787 -0.25415 0.22462 0.08142 90 3PZ -0.50505 0.13001 1.04745 -0.11533 -0.15134 91 4XX -0.02984 -0.00417 0.03130 -0.00711 -0.01457 92 4YY -0.01578 -0.00191 0.01785 0.01745 0.00753 93 4ZZ -0.01386 0.00117 -0.01030 -0.02252 0.00086 94 4XY -0.04683 -0.00548 0.00207 -0.00815 -0.01544 95 4XZ 0.02054 0.00476 -0.01019 -0.02421 0.03473 96 4YZ -0.06424 0.00575 0.02102 0.02717 0.00866 97 10 H 1S 0.24870 0.00554 -0.27848 -0.07559 -0.00258 98 2S -0.92015 0.05531 0.95895 -0.06851 -0.14592 99 11 H 1S 0.13563 0.39825 0.18837 0.23008 0.27833 100 2S -0.59945 -1.59780 -0.50229 -0.77203 -0.58673 101 12 H 1S 0.12524 -0.40174 -0.18810 0.23014 0.27816 102 2S -0.55736 1.61300 0.50134 -0.77208 -0.58621 103 13 C 1S -0.00448 0.00108 0.00612 -0.00793 0.01276 104 2S -0.25496 -0.10687 -0.07399 0.11588 0.04853 105 2PX 0.16350 -0.01936 -0.31204 -0.45792 -0.26015 106 2PY -0.05440 0.04270 -0.17700 -0.02629 -0.05493 107 2PZ -0.21491 -0.23756 0.06636 0.10723 -0.08719 108 3S 0.66816 0.51421 0.30549 0.28227 -0.28387 109 3PX -0.12458 0.05696 0.62308 0.85879 0.44118 110 3PY 0.08653 -0.60956 0.91194 0.16141 -0.14828 111 3PZ 0.25108 0.89135 -0.51329 -0.35181 0.06863 112 4XX -0.02841 -0.01843 0.02321 0.00428 0.02407 113 4YY -0.04050 -0.00618 -0.01683 0.03687 -0.02471 114 4ZZ 0.01989 0.02068 -0.00673 -0.01731 0.01590 115 4XY -0.06955 0.01237 0.01398 0.01031 0.01560 116 4XZ -0.01357 0.01025 0.03608 0.07607 0.01082 117 4YZ 0.05958 0.04800 0.00007 0.00322 0.02985 118 14 H 1S -0.21936 -0.04337 0.24262 0.08368 0.20405 119 2S 0.08559 -0.21352 -0.70964 -0.71847 -0.26835 120 15 H 1S 0.31853 0.01144 -0.13416 -0.28657 0.11505 121 2S -0.64109 -0.36070 0.35562 0.78231 0.15334 122 16 C 1S -0.00450 -0.00098 -0.00613 -0.00794 0.01277 123 2S -0.25215 0.11360 0.07352 0.11592 0.04818 124 2PX 0.16293 0.01495 0.31258 -0.45790 -0.26030 125 2PY 0.05577 0.04123 -0.17686 0.02624 0.05501 126 2PZ -0.20825 0.24321 -0.06664 0.10702 -0.08728 127 3S 0.65475 -0.53156 -0.30395 0.28215 -0.28333 128 3PX -0.12326 -0.05363 -0.62375 0.85915 0.44136 129 3PY -0.10445 -0.60721 0.91161 -0.16118 0.14832 130 3PZ 0.22642 -0.89773 0.51350 -0.35085 0.06874 131 4XX -0.02786 0.01917 -0.02328 0.00422 0.02411 132 4YY -0.04038 0.00729 0.01678 0.03688 -0.02474 133 4ZZ 0.01934 -0.02123 0.00677 -0.01725 0.01585 134 4XY 0.06982 0.01049 0.01409 -0.01028 -0.01561 135 4XZ -0.01377 -0.00985 -0.03613 0.07606 0.01083 136 4YZ -0.05825 0.04960 -0.00002 -0.00325 -0.02985 137 17 H 1S -0.21768 0.04911 -0.24313 0.08345 0.20439 138 2S 0.08885 0.21126 0.71000 -0.71842 -0.26894 139 18 H 1S 0.31765 -0.02015 0.13470 -0.28654 0.11516 140 2S -0.62978 0.37779 -0.35706 0.78214 0.15331 141 19 O 1S -0.00682 0.00103 0.00073 -0.00210 -0.00073 142 2S 0.00097 -0.05291 0.03019 0.01562 -0.14977 143 2PX 0.03405 -0.01078 -0.04325 0.03432 0.00865 144 2PY 0.08521 -0.05167 -0.00105 0.07890 -0.21777 145 2PZ -0.00072 0.01234 0.07994 0.00876 0.02336 146 3S 0.09156 0.03763 -0.20301 0.10003 0.12758 147 3PX 0.00599 0.02929 0.07827 -0.10976 -0.15101 148 3PY -0.23017 0.09251 0.01146 -0.19055 0.31806 149 3PZ 0.02316 -0.02429 -0.18135 0.02390 -0.09456 150 4XX -0.01649 -0.00953 0.01003 0.01981 -0.04626 151 4YY 0.04383 -0.01075 -0.00334 -0.01388 -0.03787 152 4ZZ -0.02384 -0.02905 0.01241 0.02531 -0.07806 153 4XY 0.00013 -0.00688 -0.01239 -0.01127 0.02717 154 4XZ -0.01936 -0.00904 0.00563 0.01336 -0.01234 155 4YZ 0.01467 0.00487 -0.00058 -0.02858 0.02710 156 20 O 1S -0.00684 -0.00085 -0.00073 -0.00209 -0.00073 157 2S 0.00240 0.05290 -0.03021 0.01554 -0.14970 158 2PX 0.03430 0.00982 0.04327 0.03440 0.00861 159 2PY -0.08659 -0.04951 -0.00103 -0.07886 0.21770 160 2PZ -0.00099 -0.01228 -0.07995 0.00863 0.02339 161 3S 0.09022 -0.04008 0.20293 0.10008 0.12748 162 3PX 0.00527 -0.02935 -0.07813 -0.10972 -0.15105 163 3PY 0.23262 0.08646 0.01145 0.19051 -0.31797 164 3PZ 0.02355 0.02360 0.18134 0.02405 -0.09460 165 4XX -0.01620 0.00998 -0.01006 0.01978 -0.04622 166 4YY 0.04408 0.00961 0.00338 -0.01387 -0.03788 167 4ZZ -0.02307 0.02967 -0.01244 0.02528 -0.07804 168 4XY -0.00031 -0.00688 -0.01240 0.01127 -0.02717 169 4XZ -0.01913 0.00954 -0.00565 0.01334 -0.01234 170 4YZ -0.01456 0.00525 -0.00060 0.02858 -0.02711 171 21 C 1S -0.00138 0.00002 0.00001 -0.01681 0.00577 172 2S 0.11501 -0.00153 -0.00002 0.34446 -0.95894 173 2PX 0.15847 -0.00202 0.00016 -0.02493 -0.45040 174 2PY 0.00025 0.01365 -0.05815 0.00000 0.00001 175 2PZ -0.09565 0.00124 -0.00017 0.31332 -0.25006 176 3S -0.37854 0.00498 0.00002 -0.90204 2.60470 177 3PX -0.29834 0.00389 -0.00045 0.21136 0.67200 178 3PY -0.00012 0.00325 0.18115 0.00006 -0.00010 179 3PZ 0.50219 -0.00651 0.00049 -0.63960 0.15554 180 4XX 0.00015 -0.00001 0.00001 0.01002 -0.01699 181 4YY -0.02864 0.00036 -0.00002 0.05321 -0.06143 182 4ZZ 0.02660 -0.00033 0.00003 -0.06110 0.01458 183 4XY 0.00000 0.00196 0.01273 0.00001 -0.00001 184 4XZ 0.04070 -0.00054 0.00002 0.00321 -0.00553 185 4YZ -0.00023 -0.01886 -0.01640 -0.00002 0.00001 186 22 H 1S -0.05162 0.00059 0.00003 -0.12116 0.34702 187 2S 0.41063 -0.00530 0.00034 0.03823 -1.26440 188 23 H 1S -0.00475 0.00010 0.00010 -0.39981 0.39556 189 2S -0.32190 0.00411 -0.00049 1.09916 -0.93588 101 102 103 104 105 V V V V V Eigenvalues -- 0.93717 0.94030 0.95123 1.00794 1.01439 1 1 C 1S -0.00091 0.00626 -0.00337 -0.01326 -0.01531 2 2S 0.33633 -0.25550 0.25458 -0.46598 -0.49428 3 2PX -0.00576 0.10591 0.04302 0.12731 -0.10287 4 2PY -0.06952 0.08033 -0.27275 -0.27572 0.19419 5 2PZ -0.04175 0.18677 0.06735 0.14915 0.07553 6 3S -1.22610 0.01096 -0.85428 1.85069 1.67040 7 3PX -0.12668 -0.23222 -0.91475 -1.13503 0.08633 8 3PY 0.47045 0.26503 2.07271 2.34352 -0.98462 9 3PZ -0.06078 -0.30586 -0.84469 -1.23813 -0.24982 10 4XX 0.00618 -0.01929 -0.00076 -0.02104 -0.01981 11 4YY 0.01665 -0.04808 0.03747 0.02620 -0.02321 12 4ZZ 0.02348 0.03331 -0.01381 -0.06150 -0.02410 13 4XY 0.01128 0.02314 0.01308 -0.00548 0.00858 14 4XZ -0.00240 0.03606 -0.03194 -0.06789 -0.02814 15 4YZ 0.00752 0.08450 0.01232 -0.03103 -0.05310 16 2 C 1S 0.00661 -0.00251 0.01119 -0.00773 0.00070 17 2S 0.19051 -0.44920 -0.08923 -0.43178 -0.03885 18 2PX 0.19696 0.04221 0.30445 -0.04065 -0.10222 19 2PY -0.04309 0.38642 0.15179 0.08624 0.05168 20 2PZ 0.10041 0.01485 0.18345 0.09760 -0.04412 21 3S -0.44772 1.18130 1.32979 2.11451 -0.29219 22 3PX -0.90278 -0.28326 -1.62787 -0.83007 0.60016 23 3PY 0.21253 -0.81463 -0.13479 -0.22277 0.44526 24 3PZ -0.83696 -0.55037 -1.55356 -0.50017 0.59603 25 4XX 0.03636 -0.04937 -0.00148 0.04643 -0.04191 26 4YY 0.04183 0.00229 0.02673 -0.08330 0.09366 27 4ZZ -0.04567 -0.02303 -0.00241 0.00311 -0.06587 28 4XY 0.00976 -0.02777 0.01682 0.05919 0.03022 29 4XZ 0.02712 -0.01991 0.07268 0.00966 0.02954 30 4YZ -0.01719 -0.00137 -0.01102 -0.04281 0.04311 31 3 C 1S -0.00661 -0.00251 -0.01118 0.00773 0.00070 32 2S -0.19195 -0.44833 0.08992 0.43190 -0.03854 33 2PX -0.19686 0.04237 -0.30452 0.04062 -0.10229 34 2PY -0.04433 -0.38596 0.15220 0.08628 -0.05157 35 2PZ -0.10033 0.01499 -0.18351 -0.09758 -0.04430 36 3S 0.45144 1.17744 -1.33155 -2.11503 -0.29438 37 3PX 0.90191 -0.28366 1.62856 0.82991 0.60171 38 3PY 0.21562 0.81331 -0.13533 -0.22240 -0.44523 39 3PZ 0.83492 -0.55105 1.55469 0.49983 0.59766 40 4XX -0.03651 -0.04926 0.00155 -0.04645 -0.04192 41 4YY -0.04187 0.00239 -0.02672 0.08329 0.09367 42 4ZZ 0.04562 -0.02317 0.00243 -0.00305 -0.06585 43 4XY 0.00986 0.02776 0.01677 0.05918 -0.03021 44 4XZ -0.02718 -0.01994 -0.07265 -0.00969 0.02950 45 4YZ -0.01716 0.00140 -0.01103 -0.04281 -0.04318 46 4 C 1S 0.00094 0.00626 0.00336 0.01326 -0.01531 47 2S -0.33700 -0.25486 -0.25419 0.46602 -0.49445 48 2PX 0.00616 0.10583 -0.04305 -0.12727 -0.10293 49 2PY -0.06971 -0.08054 -0.27269 -0.27567 -0.19439 50 2PZ 0.04231 0.18657 -0.06757 -0.14923 0.07540 51 3S 1.22577 0.00821 0.85467 -1.85110 1.67104 52 3PX 0.12582 -0.23136 0.91477 1.13478 0.08761 53 3PY 0.46941 -0.26316 2.07360 2.34346 0.98675 54 3PZ 0.05986 -0.30483 0.84486 1.23815 -0.24850 55 4XX -0.00624 -0.01926 0.00079 0.02109 -0.01982 56 4YY -0.01679 -0.04812 -0.03739 -0.02623 -0.02323 57 4ZZ -0.02337 0.03342 0.01375 0.06150 -0.02409 58 4XY 0.01122 -0.02314 0.01311 -0.00546 -0.00858 59 4XZ 0.00252 0.03612 0.03189 0.06790 -0.02811 60 4YZ 0.00723 -0.08448 0.01248 -0.03104 0.05309 61 5 H 1S -0.03503 0.32949 -0.13449 -0.22522 -0.25400 62 2S 0.32477 -0.57775 0.29820 -0.22905 -0.46390 63 6 H 1S 0.03613 0.32960 0.13397 0.22533 -0.25381 64 2S -0.32648 -0.57734 -0.29742 0.22933 -0.46384 65 7 C 1S -0.00272 -0.01083 -0.00757 -0.01582 0.00960 66 2S 0.10754 0.13789 0.13119 -0.81402 0.22018 67 2PX 0.06077 -0.16652 0.02476 0.07808 -0.09886 68 2PY 0.19463 -0.15660 0.10342 -0.03331 0.02832 69 2PZ -0.04557 -0.26764 -0.05754 0.15582 -0.01252 70 3S -0.21088 -0.52806 -0.06236 2.52069 -0.44866 71 3PX 0.08672 0.23854 0.23107 -0.17175 0.29566 72 3PY -0.47994 0.37899 -0.16707 0.52497 0.13335 73 3PZ 0.86920 0.52019 0.70126 -0.65617 0.06568 74 4XX -0.00880 0.02851 0.01586 -0.03440 -0.02808 75 4YY -0.01795 0.00035 -0.00432 -0.01009 0.03106 76 4ZZ 0.04426 -0.01224 0.01945 -0.05312 0.02126 77 4XY 0.00096 0.05105 0.00009 -0.00126 -0.05777 78 4XZ 0.05260 -0.01040 0.03497 -0.04568 -0.03848 79 4YZ 0.02776 -0.04389 0.02381 -0.00558 0.03676 80 8 H 1S 0.27707 -0.18601 0.14091 -0.02198 0.14034 81 2S 0.01210 0.70135 0.15876 -0.71350 0.12559 82 9 C 1S 0.00268 -0.01082 0.00758 0.01581 0.00961 83 2S -0.10712 0.13803 -0.13135 0.81387 0.22060 84 2PX -0.06130 -0.16640 -0.02448 -0.07806 -0.09890 85 2PY 0.19520 0.15618 0.10324 -0.03334 -0.02825 86 2PZ 0.04465 -0.26764 0.05799 -0.15581 -0.01253 87 3S 0.20923 -0.52825 0.06319 -2.52047 -0.44998 88 3PX -0.08596 0.23860 -0.23149 0.17159 0.29538 89 3PY -0.48139 -0.37796 -0.16672 0.52515 -0.13329 90 3PZ -0.86733 0.52181 -0.70196 0.65601 0.06531 91 4XX 0.00891 0.02845 -0.01589 0.03442 -0.02804 92 4YY 0.01794 0.00033 0.00432 0.01008 0.03106 93 4ZZ -0.04430 -0.01213 -0.01945 0.05307 0.02127 94 4XY 0.00078 -0.05106 0.00017 -0.00128 0.05776 95 4XZ -0.05263 -0.01026 -0.03492 0.04570 -0.03849 96 4YZ 0.02790 0.04384 0.02373 -0.00558 -0.03674 97 10 H 1S -0.27771 -0.18529 -0.14065 0.02192 0.14013 98 2S -0.00976 0.70108 -0.15977 0.71339 0.12592 99 11 H 1S -0.02871 0.19354 -0.14254 0.13028 0.39266 100 2S -0.14946 -0.96726 0.38258 0.15625 -0.14072 101 12 H 1S 0.02918 0.19372 0.14231 -0.13043 0.39255 102 2S 0.14638 -0.96857 -0.38131 -0.15610 -0.14102 103 13 C 1S -0.02681 -0.02126 0.01207 0.00231 0.00030 104 2S 0.57929 -0.17286 -0.32975 0.23120 0.47151 105 2PX -0.06442 0.12031 -0.18199 0.07881 0.05703 106 2PY 0.27480 -0.03114 0.00171 0.01393 0.05810 107 2PZ 0.22323 -0.13560 -0.13700 0.09009 0.24360 108 3S -1.41887 0.73996 0.29099 -0.85071 -1.37861 109 3PX 0.13363 -0.30767 0.09451 -0.66656 -0.11453 110 3PY -1.15257 0.16584 -0.81295 0.22188 -0.15034 111 3PZ 0.07772 0.05254 0.71980 -0.15263 -0.08851 112 4XX -0.00366 -0.03281 0.06421 0.02524 -0.07384 113 4YY 0.04815 0.00028 -0.01247 0.00866 0.07128 114 4ZZ 0.00391 -0.01716 -0.09214 -0.00723 0.07067 115 4XY 0.00628 -0.05401 0.03015 0.02347 0.03537 116 4XZ 0.06432 -0.00486 0.02223 0.07107 0.00552 117 4YZ -0.01596 -0.01508 0.00661 -0.00041 0.03390 118 14 H 1S -0.22183 -0.23184 0.43788 0.12808 -0.24154 119 2S 0.50237 0.26300 -0.59498 0.23934 0.60218 120 15 H 1S -0.50831 -0.05245 0.05923 -0.23792 -0.19779 121 2S 1.05390 -0.36046 -0.10149 0.24312 0.44790 122 16 C 1S 0.02673 -0.02137 -0.01202 -0.00231 0.00030 123 2S -0.57996 -0.17048 0.32984 -0.23173 0.47138 124 2PX 0.06496 0.12026 0.18173 -0.07885 0.05692 125 2PY 0.27479 0.03019 0.00174 0.01402 -0.05794 126 2PZ -0.22369 -0.13467 0.13713 -0.09030 0.24363 127 3S 1.42143 0.73508 -0.29217 0.85218 -1.37785 128 3PX -0.13491 -0.30693 -0.09393 0.66670 -0.11409 129 3PY -1.15298 -0.16303 -0.81263 0.22157 0.14960 130 3PZ -0.07749 0.05184 -0.71965 0.15278 -0.08908 131 4XX 0.00360 -0.03293 -0.06410 -0.02517 -0.07386 132 4YY -0.04817 0.00046 0.01241 -0.00873 0.07126 133 4ZZ -0.00402 -0.01700 0.09214 0.00715 0.07071 134 4XY 0.00648 0.05404 0.03006 0.02347 -0.03533 135 4XZ -0.06433 -0.00470 -0.02230 -0.07108 0.00545 136 4YZ -0.01588 0.01514 0.00659 -0.00040 -0.03390 137 17 H 1S 0.22107 -0.23325 -0.43729 -0.12786 -0.24162 138 2S -0.50133 0.26530 0.59453 -0.24006 0.60194 139 18 H 1S 0.50815 -0.05424 -0.05886 0.23809 -0.19768 140 2S -1.05514 -0.35675 0.10178 -0.24354 0.44782 141 19 O 1S -0.00955 -0.00330 -0.00861 0.00800 -0.00259 142 2S -0.01603 0.02260 0.14145 0.09453 0.01577 143 2PX 0.13676 0.00495 -0.10115 0.01811 0.06757 144 2PY 0.01960 0.14679 0.11222 -0.05905 -0.12807 145 2PZ -0.04475 0.05097 0.21540 -0.06362 -0.01977 146 3S 0.33799 -0.02783 -0.05015 -0.15603 0.13131 147 3PX -0.38650 0.03498 -0.11433 -0.00531 -0.11024 148 3PY -0.05745 -0.16088 -0.18429 0.08457 0.12182 149 3PZ -0.00697 -0.08096 -0.32896 0.00420 0.05000 150 4XX -0.01957 0.00606 0.07368 0.04055 0.00252 151 4YY -0.03563 0.02174 0.00346 0.06417 -0.00327 152 4ZZ 0.03848 0.00229 0.02745 -0.00582 0.00205 153 4XY -0.01738 -0.00597 -0.00549 0.01223 -0.04039 154 4XZ 0.00826 -0.02935 0.01719 0.04140 0.00385 155 4YZ -0.00031 0.02007 -0.00114 0.02117 -0.01867 156 20 O 1S 0.00954 -0.00332 0.00861 -0.00800 -0.00260 157 2S 0.01614 0.02238 -0.14152 -0.09459 0.01574 158 2PX -0.13682 0.00556 0.10100 -0.01812 0.06748 159 2PY 0.01907 -0.14673 0.11253 -0.05909 0.12796 160 2PZ 0.04492 0.05056 -0.21540 0.06373 -0.01975 161 3S -0.33820 -0.02678 0.05004 0.15607 0.13110 162 3PX 0.38675 0.03389 0.11440 0.00532 -0.10995 163 3PY -0.05688 0.16089 -0.18479 0.08459 -0.12166 164 3PZ 0.00671 -0.08057 0.32898 -0.00440 0.05010 165 4XX 0.01960 0.00590 -0.07372 -0.04059 0.00252 166 4YY 0.03572 0.02163 -0.00350 -0.06417 -0.00330 167 4ZZ -0.03845 0.00240 -0.02748 0.00581 0.00203 168 4XY -0.01737 0.00601 -0.00554 0.01219 0.04039 169 4XZ -0.00835 -0.02935 -0.01714 -0.04140 0.00379 170 4YZ -0.00040 -0.02008 -0.00113 0.02119 0.01870 171 21 C 1S 0.00000 0.00221 0.00000 -0.00001 0.03072 172 2S -0.00014 -0.06396 -0.00035 -0.00008 0.54757 173 2PX 0.00024 0.13800 -0.00025 0.00004 0.00657 174 2PY -0.01831 -0.00003 -0.11487 0.01187 0.00001 175 2PZ -0.00001 0.00186 -0.00013 0.00003 -0.00337 176 3S -0.00007 -0.07003 0.00116 0.00014 -1.11924 177 3PX 0.00013 0.08394 0.00004 -0.00013 0.03310 178 3PY 0.12194 0.00011 0.44937 0.05066 0.00008 179 3PZ 0.00057 0.31986 -0.00008 -0.00001 -0.07545 180 4XX -0.00002 -0.01129 0.00000 0.00002 -0.00457 181 4YY -0.00010 -0.05704 0.00001 -0.00001 0.05958 182 4ZZ 0.00007 0.04845 -0.00003 -0.00002 0.04988 183 4XY -0.04029 0.00010 0.04891 0.01248 -0.00002 184 4XZ 0.00003 0.02223 -0.00002 0.00002 -0.00605 185 4YZ 0.02861 -0.00005 -0.01800 -0.01850 0.00000 186 22 H 1S -0.00028 -0.15620 0.00025 0.00000 0.00060 187 2S 0.00023 0.14022 -0.00052 0.00000 0.32640 188 23 H 1S 0.00015 0.09053 0.00010 -0.00013 0.13867 189 2S -0.00069 -0.37465 -0.00024 0.00015 0.11035 106 107 108 109 110 V V V V V Eigenvalues -- 1.02295 1.02725 1.09209 1.09920 1.11414 1 1 C 1S 0.00453 -0.01306 -0.00841 0.01560 -0.01725 2 2S 0.29774 -0.43685 -0.29675 0.56467 -0.48705 3 2PX -0.02353 0.00575 -0.01857 0.08151 -0.10451 4 2PY 0.00009 0.15830 -0.03450 0.01736 -0.00856 5 2PZ 0.01072 0.05167 -0.01691 0.12167 0.00936 6 3S -1.19663 1.77986 0.82023 -1.78108 0.98143 7 3PX -0.09728 0.20129 0.10506 -0.69679 0.27263 8 3PY 0.21658 -0.73856 -0.17748 0.14389 -0.16436 9 3PZ -0.23040 0.11128 0.02928 -0.70197 0.04925 10 4XX -0.00146 0.00945 0.00587 -0.00591 -0.04632 11 4YY 0.00559 -0.04089 -0.00455 0.09248 -0.05712 12 4ZZ 0.02818 -0.03218 -0.03392 -0.01837 0.05688 13 4XY 0.00586 -0.01964 -0.00333 0.08271 -0.01806 14 4XZ 0.00395 -0.00933 -0.01781 0.01970 -0.02805 15 4YZ 0.01054 -0.04160 -0.00547 -0.01704 0.01912 16 2 C 1S -0.01109 0.00052 -0.01217 -0.02073 -0.01140 17 2S -0.20579 0.22191 0.11650 -0.82686 0.05621 18 2PX 0.13604 -0.11940 0.05089 0.03381 -0.00565 19 2PY 0.06593 0.10430 -0.05025 0.03959 -0.11180 20 2PZ -0.01930 -0.06912 -0.05410 0.10225 -0.05804 21 3S 0.97163 -1.03301 -0.34081 2.75233 -0.52976 22 3PX -0.49694 0.72853 0.15949 -0.40534 0.17670 23 3PY -0.01534 -0.02758 0.36937 0.61364 0.13572 24 3PZ -0.26061 0.58422 0.38236 -0.35771 0.15985 25 4XX 0.00485 -0.01553 -0.03847 0.02459 -0.01696 26 4YY -0.01070 0.04119 0.02370 -0.02325 0.02731 27 4ZZ -0.02253 -0.01533 0.00574 -0.09206 -0.01682 28 4XY -0.00821 -0.00158 0.00937 0.02557 -0.03095 29 4XZ 0.01038 -0.01611 -0.02315 0.01911 -0.03535 30 4YZ -0.00529 0.00431 -0.00487 -0.02569 0.05503 31 3 C 1S 0.01108 0.00052 0.01209 -0.02076 -0.01141 32 2S 0.20561 0.22184 -0.11936 -0.82650 0.05673 33 2PX -0.13596 -0.11951 -0.05072 0.03402 -0.00572 34 2PY 0.06603 -0.10443 -0.05029 -0.03924 0.11154 35 2PZ 0.01933 -0.06905 0.05442 0.10209 -0.05828 36 3S -0.97080 -1.03241 0.35014 2.75083 -0.53018 37 3PX 0.49645 0.72846 -0.16087 -0.40475 0.17691 38 3PY -0.01535 0.02803 0.36695 -0.61575 -0.13550 39 3PZ 0.26031 0.58439 -0.38355 -0.35619 0.16126 40 4XX -0.00481 -0.01552 0.03852 0.02446 -0.01704 41 4YY 0.01065 0.04118 -0.02374 -0.02312 0.02738 42 4ZZ 0.02254 -0.01532 -0.00608 -0.09208 -0.01679 43 4XY -0.00822 0.00153 0.00931 -0.02559 0.03086 44 4XZ -0.01036 -0.01610 0.02321 0.01901 -0.03527 45 4YZ -0.00528 -0.00432 -0.00482 0.02569 -0.05501 46 4 C 1S -0.00452 -0.01307 0.00845 0.01557 -0.01726 47 2S -0.29734 -0.43714 0.29829 0.56386 -0.48746 48 2PX 0.02355 0.00581 0.01874 0.08140 -0.10456 49 2PY 0.00022 -0.15823 -0.03454 -0.01724 0.00852 50 2PZ -0.01078 0.05173 0.01734 0.12153 0.00932 51 3S 1.19524 1.78107 -0.82569 -1.77957 0.98295 52 3PX 0.09707 0.20083 -0.10725 -0.69598 0.27237 53 3PY 0.21613 0.73798 -0.17784 -0.14274 0.16501 54 3PZ 0.23028 0.11075 -0.03171 -0.70130 0.04845 55 4XX 0.00145 0.00944 -0.00592 -0.00588 -0.04627 56 4YY -0.00554 -0.04088 0.00482 0.09245 -0.05714 57 4ZZ -0.02816 -0.03223 0.03390 -0.01846 0.05678 58 4XY 0.00584 0.01966 -0.00360 -0.08274 0.01809 59 4XZ -0.00395 -0.00936 0.01786 0.01965 -0.02807 60 4YZ 0.01053 0.04163 -0.00543 0.01702 -0.01904 61 5 H 1S 0.03481 -0.04321 -0.08753 -0.10254 -0.02483 62 2S 0.14789 -0.34991 -0.10003 -0.10675 -0.16479 63 6 H 1S -0.03483 -0.04337 0.08711 -0.10268 -0.02535 64 2S -0.14757 -0.35006 0.09952 -0.10687 -0.16519 65 7 C 1S -0.01055 -0.00075 -0.00461 0.00904 0.01456 66 2S 0.10634 0.04450 0.08631 -0.21118 0.32846 67 2PX -0.18607 -0.06368 -0.06169 0.13933 -0.16801 68 2PY 0.18767 -0.06820 -0.01282 -0.00796 0.05665 69 2PZ -0.04731 -0.09600 0.13374 0.01292 0.05946 70 3S -1.28427 -0.24527 -0.37703 0.44985 -0.04389 71 3PX 0.36664 0.04017 -0.16484 0.21859 0.43656 72 3PY -1.23326 0.18434 -0.21623 0.03906 -0.33628 73 3PZ -0.10711 0.17239 -1.10031 0.12122 -0.13194 74 4XX -0.01128 0.00968 0.04114 0.05132 -0.02849 75 4YY -0.01929 -0.00774 -0.00401 -0.05474 0.04717 76 4ZZ -0.02235 0.00409 -0.05021 0.04411 0.02874 77 4XY -0.00690 -0.01585 -0.01311 0.01729 -0.01439 78 4XZ -0.07233 0.01511 -0.01464 -0.01267 0.00874 79 4YZ -0.00022 0.04934 -0.00228 -0.05329 -0.08910 80 8 H 1S -0.07749 -0.00137 -0.24490 0.08734 -0.02592 81 2S -0.14390 0.16900 -0.29777 -0.04565 -0.02354 82 9 C 1S 0.01055 -0.00075 0.00466 0.00902 0.01456 83 2S -0.10640 0.04424 -0.08660 -0.21101 0.32925 84 2PX 0.18615 -0.06352 0.06198 0.13915 -0.16815 85 2PY 0.18762 0.06823 -0.01287 0.00800 -0.05681 86 2PZ 0.04739 -0.09596 -0.13361 0.01335 0.05965 87 3S 1.28456 -0.24394 0.37817 0.44893 -0.04755 88 3PX -0.36669 0.03979 0.16600 0.21806 0.43529 89 3PY -1.23307 -0.18502 -0.21597 -0.03827 0.33800 90 3PZ 0.10715 0.17251 1.10060 0.11769 -0.13393 91 4XX 0.01128 0.00967 -0.04098 0.05148 -0.02847 92 4YY 0.01929 -0.00775 0.00388 -0.05474 0.04719 93 4ZZ 0.02235 0.00411 0.05036 0.04390 0.02866 94 4XY -0.00689 0.01584 -0.01314 -0.01724 0.01440 95 4XZ 0.07233 0.01515 0.01458 -0.01273 0.00873 96 4YZ -0.00018 -0.04934 -0.00204 0.05331 0.08910 97 10 H 1S 0.07751 -0.00129 0.24522 0.08651 -0.02638 98 2S 0.14369 0.16889 0.29768 -0.04662 -0.02399 99 11 H 1S 0.03646 0.12755 -0.05106 0.10804 -0.09514 100 2S 0.20906 0.00661 -0.25329 -0.29592 0.19251 101 12 H 1S -0.03661 0.12754 0.05144 0.10768 -0.09524 102 2S -0.20897 0.00678 0.25234 -0.29706 0.19261 103 13 C 1S 0.00743 0.00466 -0.01168 0.00042 -0.01165 104 2S 0.10487 -0.35519 0.24782 -0.11013 -0.32089 105 2PX -0.06238 -0.01815 0.07827 0.16466 -0.13886 106 2PY 0.06503 -0.23730 0.11566 -0.08647 -0.03003 107 2PZ 0.05836 -0.26278 0.10654 -0.06465 -0.03503 108 3S -0.35436 0.97404 -0.33765 0.07254 0.77574 109 3PX -0.04610 0.02565 -0.45797 -0.24242 0.42703 110 3PY -0.19452 0.39304 -0.34338 0.18870 0.19188 111 3PZ -0.15301 0.59310 -0.32224 0.51836 0.12818 112 4XX 0.01653 0.01520 -0.02906 -0.01043 -0.01833 113 4YY 0.00418 -0.03538 0.02046 -0.00068 -0.04195 114 4ZZ 0.00476 -0.02503 0.03153 -0.00576 0.00571 115 4XY 0.01182 0.11388 -0.01225 0.09030 0.03029 116 4XZ 0.01819 0.01729 -0.02203 -0.02384 0.05799 117 4YZ -0.00534 0.01914 -0.02002 0.04160 0.05642 118 14 H 1S 0.07024 0.43237 -0.29332 0.14208 0.09264 119 2S 0.09426 -1.12745 0.88174 -0.23083 -0.75513 120 15 H 1S -0.06502 0.07301 -0.17704 -0.05043 -0.00811 121 2S 0.28560 -0.46901 0.22946 -0.38085 -0.01429 122 16 C 1S -0.00743 0.00466 0.01167 0.00039 -0.01171 123 2S -0.10467 -0.35546 -0.24819 -0.10922 -0.32138 124 2PX 0.06241 -0.01799 -0.07771 0.16496 -0.13863 125 2PY 0.06485 0.23734 0.11588 0.08607 0.02998 126 2PZ -0.05818 -0.26295 -0.10669 -0.06428 -0.03520 127 3S 0.35361 0.97472 0.33768 0.07150 0.77794 128 3PX 0.04604 0.02493 0.45718 -0.24436 0.42578 129 3PY -0.19414 -0.39331 -0.34393 -0.18695 -0.19200 130 3PZ 0.15268 0.59327 0.32405 0.51683 0.12895 131 4XX -0.01651 0.01520 0.02898 -0.01052 -0.01837 132 4YY -0.00417 -0.03539 -0.02047 -0.00060 -0.04198 133 4ZZ -0.00476 -0.02505 -0.03151 -0.00565 0.00569 134 4XY 0.01187 -0.11388 -0.01251 -0.09024 -0.03026 135 4XZ -0.01822 0.01736 0.02199 -0.02389 0.05807 136 4YZ -0.00532 -0.01915 -0.02021 -0.04152 -0.05642 137 17 H 1S -0.07045 0.43253 0.29361 0.14121 0.09243 138 2S -0.09353 -1.12756 -0.88226 -0.22755 -0.75495 139 18 H 1S 0.06501 0.07304 0.17683 -0.05093 -0.00862 140 2S -0.28532 -0.46943 -0.23060 -0.37994 -0.01492 141 19 O 1S -0.00630 -0.00082 -0.00158 0.00674 0.01302 142 2S -0.45990 -0.12951 0.00529 0.07664 0.21756 143 2PX -0.26732 -0.05547 -0.34318 -0.03115 0.07815 144 2PY -0.37356 -0.06695 0.25207 -0.11520 0.13207 145 2PZ 0.03926 0.06658 0.26276 -0.31476 -0.41605 146 3S 1.13266 0.11754 -0.18505 -0.24495 -0.75804 147 3PX 0.45543 0.15933 0.71601 0.24698 -0.11883 148 3PY 0.65940 0.21097 -0.38803 0.20390 -0.16296 149 3PZ -0.00453 -0.18386 -0.30247 0.61946 0.73035 150 4XX -0.12943 -0.07387 0.09952 0.01231 0.14776 151 4YY -0.09192 -0.03570 -0.04621 0.03119 -0.03207 152 4ZZ -0.21127 -0.01694 -0.04741 0.00733 0.08805 153 4XY 0.01514 0.05142 -0.01397 -0.00627 -0.04810 154 4XZ -0.00424 -0.00417 -0.06621 0.02088 0.00936 155 4YZ 0.01379 -0.04620 -0.00118 0.01450 0.02438 156 20 O 1S 0.00630 -0.00082 0.00161 0.00673 0.01303 157 2S 0.46001 -0.12920 -0.00484 0.07656 0.21742 158 2PX 0.26733 -0.05520 0.34314 -0.03231 0.07788 159 2PY -0.37359 0.06677 0.25230 0.11433 -0.13234 160 2PZ -0.03927 0.06641 -0.26414 -0.31390 -0.41622 161 3S -1.13278 0.11678 0.18378 -0.24522 -0.75853 162 3PX -0.45550 0.15892 -0.71531 0.24936 -0.11780 163 3PY 0.65952 -0.21066 -0.38844 -0.20251 0.16329 164 3PZ 0.00459 -0.18368 0.30510 0.61845 0.73096 165 4XX 0.12948 -0.07380 -0.09936 0.01263 0.14776 166 4YY 0.09195 -0.03561 0.04629 0.03100 -0.03218 167 4ZZ 0.21129 -0.01680 0.04753 0.00713 0.08802 168 4XY 0.01518 -0.05141 -0.01387 0.00632 0.04811 169 4XZ 0.00425 -0.00415 0.06629 0.02065 0.00923 170 4YZ 0.01379 0.04620 -0.00126 -0.01450 -0.02436 171 21 C 1S 0.00000 -0.00094 0.00004 0.02843 -0.03479 172 2S -0.00009 0.28454 0.00081 0.55414 -0.49357 173 2PX -0.00012 0.33914 0.00012 0.10082 -0.03318 174 2PY 0.25326 0.00009 -0.00512 -0.00001 0.00000 175 2PZ -0.00006 0.09397 -0.00005 -0.02674 0.02139 176 3S 0.00031 -0.94727 -0.00255 -1.65186 0.76609 177 3PX 0.00032 -1.00435 -0.00028 -0.29860 0.20749 178 3PY -0.75510 -0.00026 -0.36902 0.00065 0.00046 179 3PZ 0.00011 -0.17253 -0.00059 -0.32290 -0.47153 180 4XX -0.00004 0.12183 -0.00002 0.01972 -0.10752 181 4YY -0.00003 0.04726 0.00004 0.02850 0.00342 182 4ZZ 0.00005 -0.11854 0.00005 0.01460 -0.03350 183 4XY -0.00345 0.00002 0.14951 -0.00026 -0.00007 184 4XZ -0.00002 0.04080 -0.00017 -0.05193 -0.15571 185 4YZ -0.10161 -0.00006 -0.05828 0.00011 -0.00003 186 22 H 1S 0.00001 0.03443 0.00014 0.10105 -0.05008 187 2S -0.00021 0.62694 0.00065 0.47183 -0.32661 188 23 H 1S 0.00016 -0.47959 0.00024 0.10587 -0.03819 189 2S -0.00033 1.02139 0.00081 0.55921 0.19926 111 112 113 114 115 V V V V V Eigenvalues -- 1.14921 1.15187 1.18946 1.20405 1.25127 1 1 C 1S 0.00255 -0.00065 -0.00168 -0.00951 0.04030 2 2S 0.01167 -0.04104 -0.18487 -0.35359 0.90576 3 2PX 0.00657 0.01628 0.00052 -0.08119 0.03383 4 2PY 0.05915 0.07518 -0.04407 -0.07626 0.00013 5 2PZ 0.05692 0.02457 0.05163 -0.11869 -0.15859 6 3S 0.39449 0.43517 0.02452 -0.07415 -3.44719 7 3PX -0.62437 -0.04604 0.10665 0.45841 0.04337 8 3PY -0.22656 -0.32239 0.42500 -0.85496 -0.19759 9 3PZ -1.03998 -0.08080 0.14606 0.27903 0.77036 10 4XX 0.05795 -0.02337 -0.00626 -0.02529 0.04060 11 4YY -0.00416 0.00955 -0.02822 -0.01239 0.01611 12 4ZZ -0.06668 0.00601 0.02306 -0.00047 0.03161 13 4XY -0.03513 0.01187 -0.11159 0.02852 0.06150 14 4XZ 0.01240 0.00402 0.00680 -0.05168 0.07661 15 4YZ -0.05361 -0.04247 0.12678 -0.00020 0.01151 16 2 C 1S -0.00788 -0.00315 0.00510 0.02077 -0.00101 17 2S 0.39949 -0.27383 0.07675 0.20104 -0.26960 18 2PX -0.03950 -0.16533 -0.02925 0.02841 0.02092 19 2PY 0.29291 0.05505 0.10042 -0.33616 -0.05174 20 2PZ -0.14149 -0.01202 0.08613 -0.02021 0.06975 21 3S 0.28282 0.37972 -0.78053 -1.58081 0.88823 22 3PX -0.01049 0.43444 -0.17065 -0.24568 -0.56030 23 3PY -0.60800 -0.03442 -0.87000 1.77759 0.14165 24 3PZ 0.63185 0.26553 -0.95506 0.38429 -0.33127 25 4XX -0.02624 0.03283 -0.05384 -0.00352 0.04302 26 4YY 0.02240 -0.01592 -0.01807 0.13686 0.00392 27 4ZZ 0.02456 -0.04212 0.06157 -0.08052 -0.04660 28 4XY 0.04105 -0.01502 -0.01864 0.05779 0.05129 29 4XZ 0.10567 -0.00386 0.00811 -0.01915 0.02172 30 4YZ -0.03880 -0.01689 -0.00908 0.02208 -0.07809 31 3 C 1S 0.00784 -0.00321 0.00506 -0.02080 0.00097 32 2S -0.40097 -0.27140 0.07659 -0.20135 0.26909 33 2PX 0.03837 -0.16549 -0.02934 -0.02831 -0.02107 34 2PY 0.29269 -0.05721 -0.10115 -0.33587 -0.05164 35 2PZ 0.14126 -0.01284 0.08615 0.02008 -0.06982 36 3S -0.28178 0.38326 -0.77788 1.58298 -0.88644 37 3PX 0.01358 0.43397 -0.17015 0.24605 0.56107 38 3PY -0.60791 0.03960 0.87353 1.77556 0.14115 39 3PZ -0.62987 0.26868 -0.95575 -0.38237 0.33261 40 4XX 0.02633 0.03267 -0.05385 0.00352 -0.04309 41 4YY -0.02244 -0.01584 -0.01832 -0.13681 -0.00396 42 4ZZ -0.02478 -0.04193 0.06175 0.08046 0.04668 43 4XY 0.04118 0.01480 0.01876 0.05778 0.05126 44 4XZ -0.10575 -0.00314 0.00815 0.01904 -0.02185 45 4YZ -0.03875 0.01715 0.00911 0.02210 -0.07802 46 4 C 1S -0.00258 -0.00062 -0.00168 0.00951 -0.04031 47 2S -0.01271 -0.04057 -0.18469 0.35370 -0.90594 48 2PX -0.00666 0.01643 0.00068 0.08107 -0.03398 49 2PY 0.05867 -0.07558 0.04393 -0.07627 0.00018 50 2PZ -0.05682 0.02511 0.05197 0.11857 0.15845 51 3S -0.39011 0.43707 0.02670 0.07443 3.44773 52 3PX 0.62464 -0.05095 0.10555 -0.45832 -0.04312 53 3PY -0.22407 0.32277 -0.42686 -0.85421 -0.19742 54 3PZ 1.03977 -0.08831 0.14485 -0.27911 -0.77012 55 4XX -0.05809 -0.02298 -0.00624 0.02537 -0.04049 56 4YY 0.00409 0.00955 -0.02821 0.01241 -0.01614 57 4ZZ 0.06677 0.00558 0.02306 0.00040 -0.03167 58 4XY -0.03516 -0.01164 0.11169 0.02830 0.06137 59 4XZ -0.01240 0.00412 0.00686 0.05162 -0.07668 60 4YZ -0.05338 0.04281 -0.12675 0.00002 0.01154 61 5 H 1S -0.39952 -0.07178 0.14168 -0.05187 0.37773 62 2S -0.39310 -0.13646 -0.02418 0.02735 0.65761 63 6 H 1S 0.39904 -0.07435 0.14150 0.05155 -0.37784 64 2S 0.39211 -0.13912 -0.02471 -0.02726 -0.65742 65 7 C 1S 0.00055 0.02009 -0.00439 -0.00221 -0.00740 66 2S 0.58390 0.13587 0.00659 -0.10219 -0.25506 67 2PX -0.10247 0.04536 0.03936 0.09901 0.16303 68 2PY 0.10025 0.07427 -0.06223 0.13995 -0.04375 69 2PZ 0.10614 0.14673 0.11882 -0.07903 0.13904 70 3S -2.40067 0.25554 0.10637 -0.94612 0.57654 71 3PX -0.78295 0.10331 0.27508 -0.81589 -1.00063 72 3PY -1.00330 -0.31697 0.36020 -0.65124 0.10671 73 3PZ -0.95121 -0.08721 0.12003 -0.13867 -1.11276 74 4XX -0.01161 0.09082 -0.08420 -0.02715 0.08953 75 4YY -0.00062 0.00650 -0.02579 -0.00735 -0.00791 76 4ZZ -0.01241 -0.04733 0.10279 -0.02363 -0.11847 77 4XY -0.00323 -0.10455 -0.12497 -0.01367 0.00749 78 4XZ 0.01105 -0.03159 -0.02079 -0.05652 -0.02436 79 4YZ -0.00625 0.00933 0.02990 0.01875 -0.03742 80 8 H 1S -0.19119 0.04951 0.24735 -0.01496 -0.33507 81 2S -0.20042 -0.18439 -0.10104 -0.16664 -0.33986 82 9 C 1S -0.00041 0.02009 -0.00438 0.00221 0.00742 83 2S -0.58255 0.13977 0.00691 0.10232 0.25538 84 2PX 0.10248 0.04459 0.03908 -0.09923 -0.16318 85 2PY 0.09968 -0.07479 0.06247 0.13995 -0.04372 86 2PZ -0.10512 0.14746 0.11886 0.07865 -0.13910 87 3S 2.40212 0.24086 0.10791 0.94554 -0.57708 88 3PX 0.78413 0.09916 0.27702 0.81579 1.00097 89 3PY -1.00066 0.32278 -0.36150 -0.65081 0.10687 90 3PZ 0.95061 -0.09286 0.12101 0.13878 1.11284 91 4XX 0.01211 0.09076 -0.08423 0.02732 -0.08930 92 4YY 0.00074 0.00651 -0.02578 0.00740 0.00790 93 4ZZ 0.01214 -0.04737 0.10293 0.02347 0.11836 94 4XY -0.00252 0.10455 0.12494 -0.01399 0.00726 95 4XZ -0.01123 -0.03149 -0.02069 0.05659 0.02440 96 4YZ -0.00622 -0.00931 -0.02986 0.01880 -0.03739 97 10 H 1S 0.19147 0.04840 0.24760 0.01450 0.33497 98 2S 0.19919 -0.18539 -0.10050 0.16719 0.34032 99 11 H 1S 0.09846 0.04664 -0.13633 -0.54256 0.05618 100 2S 0.29736 -0.20247 -0.30740 -0.82752 0.06718 101 12 H 1S -0.09824 0.04768 -0.13528 0.54273 -0.05627 102 2S -0.29840 -0.19993 -0.30575 0.82823 -0.06704 103 13 C 1S -0.02844 -0.00252 -0.03868 -0.01351 -0.01247 104 2S -0.38657 -0.05353 -0.80709 -0.18672 -0.28663 105 2PX 0.08551 -0.01481 -0.11800 0.00203 0.15106 106 2PY -0.01168 0.04198 0.04722 -0.04702 -0.01427 107 2PZ -0.12753 0.10718 0.03603 -0.16550 -0.03509 108 3S 1.27745 -0.35663 2.26251 1.55081 0.91789 109 3PX -0.42619 -0.06652 0.04917 -0.38272 -0.81636 110 3PY 0.53879 -0.16788 0.29868 -1.06557 -0.24224 111 3PZ 0.56728 -0.05148 -0.52340 0.43633 0.39269 112 4XX 0.01107 0.00143 0.00534 0.00949 0.00458 113 4YY -0.01725 0.01422 -0.07310 0.01433 -0.01311 114 4ZZ -0.05105 -0.02474 -0.05730 -0.03756 -0.02269 115 4XY 0.00179 0.00969 -0.06094 -0.00513 0.00752 116 4XZ 0.06497 -0.04547 -0.00086 0.04333 0.09960 117 4YZ 0.03502 0.00084 -0.08699 -0.06287 0.00485 118 14 H 1S 0.00095 -0.08626 -0.10641 0.14392 0.08692 119 2S -0.46207 0.24220 -0.36879 -0.08282 -0.02832 120 15 H 1S -0.25532 -0.04342 -0.13650 -0.08295 -0.18539 121 2S -0.49777 0.06843 -0.13560 -0.21004 -0.35700 122 16 C 1S 0.02840 -0.00269 -0.03865 0.01361 0.01254 123 2S 0.38562 -0.05584 -0.80657 0.18862 0.28773 124 2PX -0.08593 -0.01430 -0.11811 -0.00185 -0.15117 125 2PY -0.01183 -0.04197 -0.04730 -0.04682 -0.01422 126 2PZ 0.12814 0.10648 0.03637 0.16533 0.03505 127 3S -1.27799 -0.34973 2.25891 -1.55613 -0.92140 128 3PX 0.42671 -0.06893 0.05042 0.38275 0.81682 129 3PY 0.53923 0.16397 -0.30114 -1.06495 -0.24163 130 3PZ -0.56753 -0.04801 -0.52424 -0.43458 -0.39185 131 4XX -0.01105 0.00151 0.00532 -0.00940 -0.00443 132 4YY 0.01730 0.01410 -0.07309 -0.01420 0.01322 133 4ZZ 0.05083 -0.02506 -0.05725 0.03765 0.02261 134 4XY 0.00166 -0.00972 0.06091 -0.00516 0.00759 135 4XZ -0.06518 -0.04507 -0.00098 -0.04323 -0.09957 136 4YZ 0.03498 -0.00111 0.08688 -0.06308 0.00478 137 17 H 1S -0.00136 -0.08635 -0.10671 -0.14342 -0.08662 138 2S 0.46210 0.23926 -0.36869 0.08324 0.02848 139 18 H 1S 0.25501 -0.04499 -0.13630 0.08334 0.18566 140 2S 0.49823 0.06544 -0.13504 0.21032 0.35751 141 19 O 1S 0.00274 0.01388 0.01445 0.00265 0.00395 142 2S -0.06835 0.27731 0.18840 0.02817 0.01541 143 2PX -0.01851 -0.42863 -0.05338 -0.14087 0.02057 144 2PY 0.03343 0.16088 -0.23460 -0.02792 0.10515 145 2PZ -0.25390 0.11396 0.00013 -0.25003 -0.09668 146 3S -0.38107 -0.66668 -0.37409 -0.15445 -0.48032 147 3PX 0.38298 0.80276 0.10654 0.46081 0.17395 148 3PY 0.01348 -0.27324 0.48022 0.08479 -0.17065 149 3PZ 0.59731 -0.13800 0.11942 0.65430 0.22204 150 4XX -0.03559 0.09340 0.09076 -0.00397 0.08642 151 4YY -0.04331 -0.04845 0.04918 0.00814 -0.01460 152 4ZZ 0.01600 0.19999 0.00762 0.00417 -0.05323 153 4XY -0.00147 0.01902 -0.01807 0.03717 -0.00454 154 4XZ -0.05733 0.05047 0.05263 0.02281 -0.06193 155 4YZ 0.00723 -0.05373 -0.06411 0.03466 -0.00264 156 20 O 1S -0.00264 0.01389 0.01444 -0.00268 -0.00398 157 2S 0.07036 0.27682 0.18832 -0.02866 -0.01559 158 2PX 0.01585 -0.42868 -0.05317 0.14125 -0.02073 159 2PY 0.03232 -0.16112 0.23458 -0.02815 0.10513 160 2PZ 0.25421 0.11260 0.00057 0.24969 0.09646 161 3S 0.37580 -0.66875 -0.37349 0.15550 0.48109 162 3PX -0.37803 0.80487 0.10572 -0.46145 -0.17354 163 3PY 0.01520 0.27329 -0.48005 0.08531 -0.17042 164 3PZ -0.59750 -0.13478 0.11830 -0.65386 -0.22154 165 4XX 0.03637 0.09319 0.09071 0.00370 -0.08662 166 4YY 0.04294 -0.04874 0.04918 -0.00812 0.01469 167 4ZZ -0.01462 0.20006 0.00763 -0.00435 0.05313 168 4XY -0.00154 -0.01896 0.01814 0.03714 -0.00459 169 4XZ 0.05766 0.05009 0.05263 -0.02294 0.06194 170 4YZ 0.00756 0.05375 0.06416 0.03443 -0.00278 171 21 C 1S -0.00010 -0.02222 0.04279 -0.00002 0.00001 172 2S -0.00137 -0.30609 0.74454 -0.00045 0.00020 173 2PX -0.00021 -0.06281 -0.29021 0.00031 0.00012 174 2PY -0.03742 0.00012 0.00000 0.00609 -0.05644 175 2PZ -0.00057 -0.17969 -0.02059 0.00008 0.00000 176 3S 0.00243 0.52507 -1.16632 0.00039 -0.00097 177 3PX -0.00152 -0.47161 0.39184 -0.00018 -0.00018 178 3PY -0.44392 0.00126 -0.00055 -0.60850 -0.11056 179 3PZ 0.00207 0.72151 -0.41074 0.00010 0.00022 180 4XX -0.00007 -0.00505 -0.00723 0.00001 0.00004 181 4YY 0.00017 0.04364 0.11027 -0.00013 -0.00008 182 4ZZ -0.00054 -0.15098 0.01030 0.00007 0.00005 183 4XY 0.00362 -0.00004 0.00004 0.01961 0.07458 184 4XZ -0.00075 -0.20509 0.00414 0.00007 0.00003 185 4YZ 0.07041 -0.00022 0.00003 0.06268 -0.01598 186 22 H 1S 0.00073 0.23480 0.17269 -0.00020 0.00007 187 2S -0.00034 -0.03984 -0.11355 0.00020 0.00031 188 23 H 1S -0.00019 -0.03252 0.16189 -0.00005 0.00008 189 2S -0.00174 -0.59722 0.58142 -0.00025 -0.00006 116 117 118 119 120 V V V V V Eigenvalues -- 1.26439 1.36727 1.37045 1.39833 1.42705 1 1 C 1S 0.01230 0.00336 0.02932 -0.00467 0.01971 2 2S 0.34890 0.08809 0.56116 -0.12298 0.40195 3 2PX 0.10634 0.06355 0.03712 0.02795 0.00539 4 2PY 0.08207 0.00679 -0.01964 -0.06954 -0.02608 5 2PZ 0.10508 0.03906 0.07466 -0.05095 0.09512 6 3S -0.62945 -0.21763 -1.90654 0.03268 -2.71316 7 3PX -0.43456 -0.23016 -0.59521 0.28965 -0.89823 8 3PY -0.20169 -0.02527 -0.41060 0.41236 -1.27138 9 3PZ -0.40447 -0.17319 -0.25607 0.39704 -1.29768 10 4XX -0.00586 -0.15147 0.12167 -0.19835 0.08183 11 4YY 0.06996 0.04889 0.00207 -0.04171 -0.00141 12 4ZZ -0.05183 0.09859 -0.07764 0.22898 -0.07062 13 4XY -0.00320 0.04168 -0.00487 0.02390 0.01592 14 4XZ 0.04868 0.05850 0.05452 -0.06703 -0.00705 15 4YZ -0.01381 -0.05314 0.02871 -0.11103 -0.01236 16 2 C 1S 0.02392 -0.00355 0.00682 0.03049 -0.00200 17 2S 0.22063 -0.04055 0.01154 0.38668 -0.13154 18 2PX 0.09520 0.00141 -0.04859 0.08850 -0.04661 19 2PY -0.00788 -0.08463 0.06419 0.07732 -0.07146 20 2PZ 0.04000 0.00440 0.04322 0.00867 -0.01686 21 3S -0.72267 -0.19809 0.47741 -1.03529 1.48724 22 3PX -0.49293 -0.09082 0.14354 -0.30339 -0.17434 23 3PY 0.42706 0.06582 -0.29280 -0.47403 1.33042 24 3PZ -0.58856 -0.42280 -0.46283 -0.24948 0.27829 25 4XX -0.00533 0.08775 -0.09590 0.19340 -0.03491 26 4YY 0.06305 0.05489 -0.02979 -0.05780 0.06509 27 4ZZ -0.04332 -0.15687 0.12142 -0.07251 0.00198 28 4XY 0.00121 -0.05303 -0.03332 -0.04476 0.05936 29 4XZ 0.07339 0.05159 -0.01913 -0.00071 -0.01865 30 4YZ 0.00015 0.09254 -0.07991 0.16037 -0.08191 31 3 C 1S 0.02392 -0.00360 -0.00676 0.03049 0.00198 32 2S 0.22094 -0.04083 -0.01090 0.38707 0.13120 33 2PX 0.09514 0.00167 0.04871 0.08875 0.04652 34 2PY 0.00764 0.08495 0.06349 -0.07754 -0.07138 35 2PZ 0.03992 0.00415 -0.04318 0.00882 0.01690 36 3S -0.72333 -0.19996 -0.47699 -1.03838 -1.48625 37 3PX -0.49199 -0.09174 -0.14357 -0.30298 0.17455 38 3PY -0.42575 -0.06755 -0.29104 0.47772 1.33014 39 3PZ -0.58815 -0.42003 0.46484 -0.25096 -0.27820 40 4XX -0.00535 0.08831 0.09569 0.19322 0.03474 41 4YY 0.06296 0.05501 0.02931 -0.05803 -0.06506 42 4ZZ -0.04322 -0.15755 -0.12058 -0.07220 -0.00188 43 4XY -0.00110 0.05288 -0.03362 0.04500 0.05941 44 4XZ 0.07337 0.05168 0.01892 -0.00077 0.01856 45 4YZ -0.00024 -0.09306 -0.07961 -0.16047 -0.08179 46 4 C 1S 0.01225 0.00318 -0.02934 -0.00469 -0.01970 47 2S 0.34798 0.08468 -0.56183 -0.12340 -0.40180 48 2PX 0.10637 0.06334 -0.03743 0.02794 -0.00541 49 2PY -0.08212 -0.00689 -0.01945 0.06956 -0.02615 50 2PZ 0.10532 0.03867 -0.07499 -0.05105 -0.09503 51 3S -0.62481 -0.20610 1.90737 0.03763 2.71322 52 3PX -0.43463 -0.22687 0.59710 0.29150 0.89820 53 3PY 0.20082 0.02251 -0.41171 -0.41541 -1.27067 54 3PZ -0.40519 -0.17210 0.25781 0.40024 1.29748 55 4XX -0.00590 -0.15220 -0.12110 -0.19834 -0.08165 56 4YY 0.06995 0.04888 -0.00240 -0.04168 0.00144 57 4ZZ -0.05187 0.09904 0.07740 0.22898 0.07044 58 4XY 0.00329 -0.04172 -0.00458 -0.02389 0.01587 59 4XZ 0.04863 0.05816 -0.05495 -0.06697 0.00709 60 4YZ 0.01382 0.05333 0.02844 0.11095 -0.01241 61 5 H 1S -0.06911 -0.04122 0.01281 0.19096 -0.23539 62 2S -0.22082 -0.14766 -0.04581 0.24106 -0.43640 63 6 H 1S -0.06947 -0.04135 -0.01215 0.19166 0.23522 64 2S -0.22153 -0.14755 0.04716 0.24222 0.43618 65 7 C 1S -0.01131 0.01601 -0.02510 -0.02889 -0.00971 66 2S -0.31854 0.38098 -0.35077 -0.50963 -0.36823 67 2PX 0.13217 -0.07654 0.03660 0.15020 0.07909 68 2PY 0.11109 0.03985 -0.00276 -0.04251 0.06979 69 2PZ 0.01303 0.17769 -0.08856 -0.10662 0.00339 70 3S 0.36103 -0.57345 1.52900 1.15084 1.28425 71 3PX -0.44628 -0.20819 -0.41951 0.05063 0.35551 72 3PY -0.23847 -0.10674 1.91695 -0.10874 -0.33842 73 3PZ -0.24899 -0.51265 0.14334 0.49937 -0.18256 74 4XX -0.14364 -0.02826 -0.15323 -0.13906 0.01104 75 4YY 0.02601 0.05752 0.01351 -0.09255 -0.00072 76 4ZZ 0.02863 -0.01574 0.08857 0.22945 0.00635 77 4XY -0.12677 0.24452 0.03273 -0.07528 -0.01110 78 4XZ -0.04360 0.17077 -0.07220 -0.01108 -0.02495 79 4YZ -0.00765 -0.10540 0.00083 -0.09705 -0.09742 80 8 H 1S -0.00552 -0.04416 0.14592 -0.04202 -0.15838 81 2S -0.37768 -0.19486 0.29984 -0.02663 -0.29771 82 9 C 1S -0.01130 0.01617 0.02497 -0.02892 0.00974 83 2S -0.31822 0.38316 0.34779 -0.50961 0.36858 84 2PX 0.13195 -0.07680 -0.03590 0.15001 -0.07917 85 2PY -0.11106 -0.03980 -0.00241 0.04259 0.06975 86 2PZ 0.01295 0.17819 0.08735 -0.10669 -0.00335 87 3S 0.36076 -0.58274 -1.52418 1.15175 -1.28513 88 3PX -0.44498 -0.20522 0.42072 0.05018 -0.35557 89 3PY 0.23828 0.11820 1.91616 0.10592 -0.33849 90 3PZ -0.24811 -0.51324 -0.13994 0.49903 0.18227 91 4XX -0.14373 -0.02734 0.15324 -0.13945 -0.01114 92 4YY 0.02602 0.05746 -0.01398 -0.09251 0.00075 93 4ZZ 0.02878 -0.01626 -0.08819 0.22968 -0.00627 94 4XY 0.12675 -0.24429 0.03438 0.07524 -0.01122 95 4XZ -0.04356 0.17124 0.07113 -0.01110 0.02497 96 4YZ 0.00764 0.10540 0.00026 0.09713 -0.09736 97 10 H 1S -0.00523 -0.04499 -0.14567 -0.04182 0.15844 98 2S -0.37733 -0.19652 -0.29866 -0.02616 0.29769 99 11 H 1S 0.24026 -0.07954 0.12307 0.04781 -0.16434 100 2S 0.14684 0.05408 0.12022 -0.05647 -0.33930 101 12 H 1S 0.24053 -0.08021 -0.12269 0.04844 0.16423 102 2S 0.14727 0.05355 -0.12092 -0.05552 0.33928 103 13 C 1S -0.04203 -0.03916 0.02447 0.00598 -0.02051 104 2S -0.63865 -0.61852 0.27625 0.37894 -0.22971 105 2PX 0.18533 -0.11472 -0.14668 -0.00634 -0.08320 106 2PY -0.01366 0.10179 0.05186 -0.06511 -0.01092 107 2PZ 0.00046 0.20142 0.08203 -0.15556 -0.03362 108 3S 1.87601 1.34097 -1.31973 0.00904 1.58446 109 3PX -0.37858 0.23082 0.85106 -0.05331 0.28327 110 3PY 0.53836 0.18709 0.30512 0.18139 -0.32707 111 3PZ -0.11588 -0.40932 -0.29462 -0.02077 -0.36244 112 4XX -0.07913 -0.08729 -0.02631 -0.07007 -0.05192 113 4YY -0.04831 -0.05725 -0.01084 0.00787 0.00260 114 4ZZ 0.01806 0.07259 0.07485 0.09484 0.03736 115 4XY 0.09062 0.07423 0.04399 0.07255 0.02514 116 4XZ -0.00963 -0.00447 -0.08845 0.00125 -0.00849 117 4YZ -0.01383 0.13585 0.04068 0.00560 -0.02381 118 14 H 1S -0.15622 -0.17630 -0.07040 -0.03540 -0.13015 119 2S -0.12916 -0.30990 -0.06077 0.14641 -0.17664 120 15 H 1S -0.17115 -0.21585 0.17327 0.02048 -0.00127 121 2S -0.47108 0.11275 0.39295 0.00439 0.05604 122 16 C 1S -0.04200 -0.03932 -0.02421 0.00605 0.02051 123 2S -0.63813 -0.62029 -0.27188 0.37974 0.22957 124 2PX 0.18522 -0.11387 0.14731 -0.00642 0.08326 125 2PY 0.01361 -0.10144 0.05252 0.06499 -0.01099 126 2PZ 0.00064 0.20092 -0.08342 -0.15532 0.03374 127 3S 1.87360 1.34937 1.31144 0.00361 -1.58494 128 3PX -0.37781 0.22575 -0.85241 -0.05265 -0.28352 129 3PY -0.53939 -0.18545 0.30626 -0.18255 -0.32665 130 3PZ -0.11661 -0.40751 0.29667 -0.02036 0.36252 131 4XX -0.07913 -0.08717 0.02662 -0.07002 0.05197 132 4YY -0.04829 -0.05724 0.01123 0.00786 -0.00257 133 4ZZ 0.01809 0.07222 -0.07508 0.09487 -0.03746 134 4XY -0.09062 -0.07397 0.04422 -0.07257 0.02527 135 4XZ -0.00977 -0.00399 0.08841 0.00103 0.00862 136 4YZ 0.01380 -0.13561 0.04153 -0.00571 -0.02391 137 17 H 1S -0.15631 -0.17595 0.07143 -0.03519 0.13023 138 2S -0.12884 -0.30957 0.06295 0.14664 0.17675 139 18 H 1S -0.17091 -0.21694 -0.17188 0.02062 0.00126 140 2S -0.47062 0.11033 -0.39345 0.00492 -0.05603 141 19 O 1S 0.01454 -0.01718 -0.00032 0.01508 -0.01367 142 2S 0.05292 -0.18643 0.11953 0.14214 -0.27649 143 2PX 0.21545 -0.03848 -0.30923 -0.07738 0.05407 144 2PY 0.04591 -0.02574 0.10727 0.03026 0.03014 145 2PZ 0.10996 0.10963 -0.23850 -0.01657 0.19739 146 3S -0.51435 0.73183 -0.07997 -0.51148 0.78456 147 3PX -0.58246 -0.02661 0.94730 0.49629 -0.27098 148 3PY 0.07579 -0.04391 -0.50107 -0.07257 -0.00224 149 3PZ -0.39572 -0.27633 0.86095 0.18008 -0.64950 150 4XX 0.11647 -0.05522 -0.01901 0.19811 -0.23075 151 4YY -0.11174 0.05164 -0.03179 0.00866 -0.05940 152 4ZZ 0.09469 -0.18525 0.12851 -0.06382 0.07486 153 4XY -0.06691 0.09005 0.06554 0.06207 0.20190 154 4XZ -0.02397 -0.00057 0.10046 -0.04662 -0.06400 155 4YZ -0.07707 0.01162 0.05900 -0.12318 -0.19159 156 20 O 1S 0.01454 -0.01718 0.00045 0.01510 0.01366 157 2S 0.05288 -0.18721 -0.11822 0.14260 0.27641 158 2PX 0.21549 -0.03658 0.30935 -0.07794 -0.05403 159 2PY -0.04580 0.02641 0.10714 -0.03038 0.03014 160 2PZ 0.11018 0.11116 0.23787 -0.01695 -0.19734 161 3S -0.51387 0.73256 0.07494 -0.51243 -0.78431 162 3PX -0.58281 -0.03246 -0.94652 0.49807 0.27067 163 3PY -0.07601 0.04083 -0.50148 0.07323 -0.00223 164 3PZ -0.39624 -0.28176 -0.85911 0.18149 0.64916 165 4XX 0.11634 -0.05515 0.01958 0.19796 0.23079 166 4YY -0.11170 0.05181 0.03149 0.00875 0.05930 167 4ZZ 0.09475 -0.18601 -0.12745 -0.06343 -0.07487 168 4XY 0.06691 -0.08965 0.06599 -0.06222 0.20189 169 4XZ -0.02393 -0.00116 -0.10051 -0.04638 0.06393 170 4YZ 0.07715 -0.01129 0.05921 0.12308 -0.19159 171 21 C 1S -0.05236 -0.00936 0.00005 0.02836 -0.00001 172 2S -0.82046 0.04669 0.00010 0.32652 -0.00017 173 2PX -0.05159 0.02869 -0.00013 -0.04112 0.00001 174 2PY -0.00004 -0.00054 -0.17749 0.00013 0.06158 175 2PZ 0.00187 0.03013 -0.00007 0.01052 -0.00003 176 3S 2.59776 -0.03981 -0.00051 -1.08402 0.00062 177 3PX 0.02730 -0.30914 0.00112 0.26549 -0.00015 178 3PY -0.00020 -0.00304 -0.98906 0.00077 0.27156 179 3PZ -0.30550 0.12322 -0.00024 0.05736 0.00003 180 4XX -0.08368 0.07471 -0.00018 0.08341 0.00001 181 4YY 0.10587 -0.07446 0.00027 -0.00383 0.00005 182 4ZZ -0.08515 -0.01013 -0.00003 -0.05403 -0.00006 183 4XY 0.00006 0.00024 0.06790 0.00003 -0.36299 184 4XZ -0.07623 0.12741 -0.00042 -0.04464 0.00004 185 4YZ -0.00003 0.00051 0.16869 -0.00023 0.29109 186 22 H 1S -0.23103 0.05453 -0.00014 0.04443 -0.00003 187 2S -0.48217 0.12575 -0.00040 -0.00444 -0.00002 188 23 H 1S -0.24467 -0.12867 0.00048 0.14244 -0.00008 189 2S -0.15170 0.08196 -0.00015 0.16885 -0.00013 121 122 123 124 125 V V V V V Eigenvalues -- 1.43216 1.43860 1.47574 1.49204 1.52643 1 1 C 1S 0.00002 0.03418 0.00419 -0.00385 0.00339 2 2S -0.06214 0.63121 -0.15363 -0.09938 -0.13748 3 2PX 0.05033 0.00824 -0.08897 -0.03801 -0.19639 4 2PY -0.06091 0.00137 -0.08891 -0.00147 -0.07038 5 2PZ -0.08087 0.14302 -0.10383 -0.05479 -0.03977 6 3S -0.35176 -4.16436 -0.46443 1.29718 -0.48124 7 3PX 0.08054 -1.46191 0.15039 0.99529 0.17955 8 3PY 0.49547 -2.49549 0.54065 -0.16325 0.59550 9 3PZ 0.27297 -2.11347 0.14327 1.13883 0.31844 10 4XX -0.21112 0.12366 0.07428 0.14263 0.17046 11 4YY 0.00850 -0.00992 0.00942 -0.01635 -0.07030 12 4ZZ 0.16867 -0.11311 -0.07827 -0.12415 -0.07486 13 4XY -0.03954 0.01268 -0.09504 0.01633 0.42480 14 4XZ 0.00129 0.00788 -0.00432 0.04651 0.09816 15 4YZ -0.03354 -0.02762 0.17961 0.03399 -0.26611 16 2 C 1S -0.00106 -0.00084 -0.03063 0.03113 -0.00608 17 2S 0.01589 -0.20940 -0.35370 0.64126 0.04250 18 2PX 0.05000 -0.19430 -0.06781 0.11833 -0.00950 19 2PY 0.07900 -0.06709 0.03645 0.04190 0.03939 20 2PZ -0.00591 -0.09654 0.03729 -0.03274 0.02641 21 3S -0.02035 2.14012 1.31258 -2.40590 -0.17765 22 3PX -0.27393 0.16773 -0.12654 0.12801 -0.23784 23 3PY -0.49307 1.88754 -0.33184 -0.76022 -0.54519 24 3PZ -0.38716 0.68936 0.03786 0.54785 -0.83994 25 4XX 0.14737 -0.03055 -0.03531 -0.20758 0.05015 26 4YY -0.04478 0.07792 0.03741 0.07438 0.00711 27 4ZZ -0.11630 -0.00319 -0.03373 0.14439 -0.06456 28 4XY 0.01059 0.03766 0.25412 0.00255 0.01531 29 4XZ 0.10687 -0.01961 0.18617 -0.00473 0.01444 30 4YZ 0.10242 -0.14876 -0.08574 -0.09061 -0.06501 31 3 C 1S -0.00106 0.00078 -0.03063 -0.03114 -0.00606 32 2S 0.01625 0.20862 -0.35365 -0.64137 0.04282 33 2PX 0.05033 0.19402 -0.06787 -0.11831 -0.00945 34 2PY -0.07919 -0.06689 -0.03654 0.04191 -0.03943 35 2PZ -0.00572 0.09658 0.03728 0.03274 0.02641 36 3S -0.02417 -2.13791 1.31308 2.40636 -0.17855 37 3PX -0.27395 -0.16698 -0.12616 -0.12812 -0.23799 38 3PY 0.49697 1.88665 0.33204 -0.76040 0.54545 39 3PZ -0.38844 -0.68851 0.03810 -0.54802 -0.83970 40 4XX 0.14745 0.03007 -0.03524 0.20764 0.05017 41 4YY -0.04501 -0.07784 0.03736 -0.07443 0.00716 42 4ZZ -0.11624 0.00351 -0.03373 -0.14440 -0.06462 43 4XY -0.01039 0.03764 -0.25406 0.00265 -0.01535 44 4XZ 0.10687 0.01945 0.18616 0.00468 0.01449 45 4YZ -0.10271 -0.14834 0.08580 -0.09067 0.06500 46 4 C 1S -0.00004 -0.03417 0.00420 0.00385 0.00339 47 2S -0.06329 -0.63097 -0.15332 0.09939 -0.13749 48 2PX 0.05032 -0.00836 -0.08894 0.03794 -0.19639 49 2PY 0.06090 0.00121 0.08888 -0.00142 0.07033 50 2PZ -0.08110 -0.14283 -0.10375 0.05475 -0.03981 51 3S -0.34371 4.16487 -0.46537 -1.29774 -0.48062 52 3PX 0.08333 1.46191 0.15007 -0.99530 0.17999 53 3PY -0.50002 -2.49388 -0.53984 -0.16387 -0.59551 54 3PZ 0.27696 2.11293 0.14281 -1.13871 0.31888 55 4XX -0.21136 -0.12305 0.07431 -0.14263 0.17058 56 4YY 0.00853 0.00996 0.00940 0.01632 -0.07035 57 4ZZ 0.16888 0.11254 -0.07827 0.12421 -0.07494 58 4XY 0.03954 0.01265 0.09506 0.01610 -0.42475 59 4XZ 0.00128 -0.00777 -0.00427 -0.04650 0.09820 60 4YZ 0.03350 -0.02785 -0.17962 0.03411 0.26616 61 5 H 1S 0.16990 -0.44280 0.09245 0.12974 0.09589 62 2S 0.18538 -0.85251 0.23722 0.35054 0.29633 63 6 H 1S 0.17071 0.44234 0.09232 -0.12971 0.09593 64 2S 0.18689 0.85198 0.23695 -0.35038 0.29647 65 7 C 1S -0.00379 0.01662 0.00717 -0.02111 -0.00046 66 2S 0.00430 -0.08807 0.14038 -0.09077 0.17233 67 2PX 0.01515 0.10450 -0.06916 -0.00590 -0.07966 68 2PY -0.03594 0.01784 0.00623 0.03431 -0.05616 69 2PZ 0.01497 -0.08278 0.02822 -0.02018 0.02919 70 3S -0.11267 -0.18943 -0.34494 -0.74557 -0.30797 71 3PX -0.06450 -0.01937 0.08187 -0.98311 0.21253 72 3PY 0.12095 -0.28158 0.09887 -0.90160 0.22913 73 3PZ -0.07439 0.57116 -0.02758 -0.70269 0.03666 74 4XX 0.21516 0.10721 -0.09944 -0.02328 -0.07297 75 4YY -0.00052 0.00407 0.03981 -0.00396 0.03298 76 4ZZ -0.22878 -0.06494 0.04312 -0.06351 0.00141 77 4XY -0.14661 0.01635 0.06083 0.00403 -0.02554 78 4XZ -0.02637 -0.04679 0.02053 0.01962 0.01797 79 4YZ 0.19399 0.04280 -0.07855 -0.04871 0.01809 80 8 H 1S -0.01361 0.10271 0.05900 -0.24375 0.04619 81 2S 0.03306 0.14213 0.06957 -0.38016 0.11097 82 9 C 1S -0.00382 -0.01656 0.00715 0.02111 -0.00048 83 2S 0.00448 0.08885 0.14025 0.09085 0.17222 84 2PX 0.01493 -0.10473 -0.06916 0.00588 -0.07966 85 2PY 0.03604 0.01773 -0.00618 0.03437 0.05613 86 2PZ 0.01502 0.08289 0.02819 0.02016 0.02917 87 3S -0.11223 0.18780 -0.34402 0.74534 -0.30806 88 3PX -0.06452 0.01935 0.08188 0.98319 0.21198 89 3PY -0.12248 -0.28166 -0.09979 -0.90168 -0.22865 90 3PZ -0.07481 -0.57176 -0.02727 0.70292 0.03634 91 4XX 0.21490 -0.10739 -0.09950 0.02317 -0.07300 92 4YY -0.00058 -0.00392 0.03983 0.00395 0.03297 93 4ZZ -0.22854 0.06502 0.04314 0.06363 0.00139 94 4XY 0.14661 0.01600 -0.06085 0.00412 0.02555 95 4XZ -0.02634 0.04685 0.02053 -0.01961 0.01798 96 4YZ -0.19403 0.04298 0.07855 -0.04873 -0.01806 97 10 H 1S -0.01359 -0.10262 0.05907 0.24376 0.04604 98 2S 0.03324 -0.14216 0.06981 0.38031 0.11074 99 11 H 1S -0.06494 -0.25070 -0.19622 -0.00861 -0.13873 100 2S -0.22058 -0.43208 -0.27314 0.00664 -0.19657 101 12 H 1S -0.06435 0.25052 -0.19613 0.00855 -0.13871 102 2S -0.21958 0.43215 -0.27300 -0.00666 -0.19650 103 13 C 1S -0.00880 -0.01123 0.02546 -0.00801 -0.01518 104 2S -0.07698 -0.10899 0.31944 -0.14574 -0.17842 105 2PX -0.11652 -0.14117 -0.01973 0.00554 -0.05066 106 2PY -0.01542 -0.00977 -0.01879 0.03491 0.04835 107 2PZ -0.02691 -0.05490 0.00830 0.10758 -0.09708 108 3S 0.60815 1.66146 -0.92387 -0.13117 0.98749 109 3PX 0.27317 0.75661 0.15962 -0.29062 0.03770 110 3PY 0.14005 -0.05726 -0.25722 0.06409 0.19491 111 3PZ -0.15613 -0.73090 0.07818 0.12541 -0.26386 112 4XX -0.08189 -0.09640 -0.16003 0.01249 0.03912 113 4YY -0.02743 -0.00408 0.03117 -0.01737 0.05391 114 4ZZ 0.09965 0.10350 0.15508 -0.01153 -0.09865 115 4XY 0.16100 0.02391 0.28761 0.04554 0.05579 116 4XZ -0.09809 -0.01789 -0.20211 -0.06229 -0.13138 117 4YZ -0.04305 -0.00990 -0.06549 0.02531 -0.19129 118 14 H 1S -0.01764 -0.18241 0.06179 -0.03251 -0.07633 119 2S -0.28508 -0.32798 0.15948 0.17309 -0.09892 120 15 H 1S -0.01874 0.13087 0.14744 -0.17138 -0.01185 121 2S 0.07839 0.20105 0.12133 -0.03231 -0.03449 122 16 C 1S -0.00877 0.01125 0.02547 0.00801 -0.01519 123 2S -0.07672 0.10880 0.31940 0.14593 -0.17872 124 2PX -0.11634 0.14132 -0.01983 -0.00554 -0.05064 125 2PY 0.01537 -0.00995 0.01877 0.03491 -0.04838 126 2PZ -0.02675 0.05518 0.00837 -0.10764 -0.09701 127 3S 0.60457 -1.66315 -0.92383 0.13092 0.98814 128 3PX 0.27234 -0.75711 0.16027 0.29073 0.03771 129 3PY -0.14052 -0.05619 0.25687 0.06399 -0.19485 130 3PZ -0.15508 0.73105 0.07764 -0.12538 -0.26380 131 4XX -0.08171 0.09656 -0.16000 -0.01249 0.03921 132 4YY -0.02741 0.00417 0.03121 0.01740 0.05398 133 4ZZ 0.09945 -0.10376 0.15503 0.01151 -0.09881 134 4XY -0.16098 0.02422 -0.28768 0.04552 -0.05581 135 4XZ -0.09814 0.01809 -0.20218 0.06223 -0.13134 136 4YZ 0.04302 -0.01002 0.06548 0.02540 0.19127 137 17 H 1S -0.01738 0.18260 0.06170 0.03245 -0.07643 138 2S -0.28448 0.32836 0.15927 -0.17295 -0.09891 139 18 H 1S -0.01888 -0.13082 0.14755 0.17147 -0.01195 140 2S 0.07826 -0.20100 0.12159 0.03236 -0.03456 141 19 O 1S -0.00041 0.00259 -0.00128 0.05076 0.01114 142 2S -0.04581 -0.00012 0.00734 0.82334 0.14850 143 2PX 0.08907 0.12799 0.00101 0.02280 0.03664 144 2PY -0.02580 -0.04643 -0.00153 -0.19768 -0.05594 145 2PZ -0.02719 0.03061 0.04207 0.07317 -0.00274 146 3S 0.09544 0.03295 -0.00509 -2.36695 -0.47498 147 3PX -0.27669 -0.39629 -0.05295 -0.04342 -0.15549 148 3PY 0.10000 0.14681 0.02822 0.79115 0.27378 149 3PZ 0.13869 -0.08185 -0.17970 -0.16072 -0.03700 150 4XX -0.22350 0.16257 0.08903 0.13918 0.05497 151 4YY 0.02324 0.01318 -0.04501 0.39742 0.04822 152 4ZZ 0.15838 -0.16979 -0.04356 0.10224 0.01048 153 4XY -0.08477 -0.11681 0.01310 0.03642 -0.01814 154 4XZ 0.08437 -0.00775 -0.03149 0.15582 0.03344 155 4YZ 0.12884 0.05689 -0.06728 -0.03021 -0.01965 156 20 O 1S -0.00041 -0.00261 -0.00128 -0.05075 0.01117 157 2S -0.04560 -0.00005 0.00733 -0.82328 0.14890 158 2PX 0.08872 -0.12805 0.00094 -0.02273 0.03664 159 2PY 0.02571 -0.04643 0.00151 -0.19767 0.05604 160 2PZ -0.02737 -0.03052 0.04201 -0.07311 -0.00269 161 3S 0.09504 -0.03220 -0.00490 2.36672 -0.47612 162 3PX -0.27565 0.39607 -0.05276 0.04325 -0.15553 163 3PY -0.09959 0.14690 -0.02805 0.79102 -0.27419 164 3PZ 0.13936 0.08127 -0.17946 0.16047 -0.03707 165 4XX -0.22365 -0.16248 0.08904 -0.13911 0.05503 166 4YY 0.02321 -0.01323 -0.04502 -0.39742 0.04843 167 4ZZ 0.15870 0.16958 -0.04357 -0.10226 0.01050 168 4XY 0.08470 -0.11689 -0.01308 0.03638 0.01812 169 4XZ 0.08447 0.00769 -0.03144 -0.15585 0.03351 170 4YZ -0.12887 0.05698 0.06723 -0.03010 0.01965 171 21 C 1S 0.00074 -0.00002 -0.00743 0.00000 -0.00682 172 2S 0.01642 -0.00024 -0.12544 -0.00006 -0.07196 173 2PX -0.00489 0.00004 0.01572 -0.00002 -0.06208 174 2PY 0.00007 0.03478 0.00004 0.22520 -0.00007 175 2PZ 0.03081 -0.00004 -0.04163 -0.00002 -0.01871 176 3S 0.03825 0.00071 0.46518 0.00033 0.66545 177 3PX 0.12279 -0.00033 -0.11293 0.00006 0.01765 178 3PY 0.00041 0.28270 0.00015 0.72633 -0.00020 179 3PZ -0.34182 0.00025 0.18417 -0.00011 -0.18303 180 4XX -0.09717 0.00003 0.02630 0.00000 -0.03334 181 4YY 0.02023 -0.00006 0.02671 -0.00002 0.04151 182 4ZZ 0.08014 0.00001 -0.04831 0.00002 -0.00089 183 4XY 0.00005 0.21197 -0.00005 -0.06646 0.00002 184 4XZ 0.03034 -0.00002 -0.04432 0.00002 0.03235 185 4YZ -0.00014 -0.27125 0.00000 -0.09130 0.00003 186 22 H 1S -0.02910 -0.00001 -0.03791 -0.00004 -0.03858 187 2S -0.02216 0.00005 -0.00246 -0.00008 -0.13442 188 23 H 1S 0.01684 -0.00012 -0.03690 0.00000 -0.03041 189 2S 0.19138 -0.00028 -0.23560 -0.00006 -0.00643 126 127 128 129 130 V V V V V Eigenvalues -- 1.58529 1.63999 1.66109 1.72044 1.72342 1 1 C 1S 0.00886 0.01621 0.01320 0.00181 0.00714 2 2S 0.08477 0.44147 0.29767 0.04310 0.01887 3 2PX -0.01928 0.14540 0.08121 0.00711 -0.00714 4 2PY -0.03671 0.02995 -0.00642 0.10097 0.03018 5 2PZ -0.01439 0.03088 0.01756 -0.01873 -0.04830 6 3S -0.58688 -1.82275 -1.23431 0.06915 -0.30103 7 3PX -0.22989 -1.09009 -0.48677 -0.06784 -0.19692 8 3PY 0.24851 -0.85237 -0.67235 -0.29125 -0.08683 9 3PZ -0.11429 -1.25659 -0.61036 -0.08899 -0.08361 10 4XX -0.04510 -0.24388 -0.08630 -0.01726 -0.17763 11 4YY 0.03289 0.01239 -0.00089 -0.09012 -0.00040 12 4ZZ 0.04315 0.20701 0.08507 0.11998 0.20275 13 4XY 0.07910 -0.01588 0.01732 -0.12182 -0.03198 14 4XZ 0.03926 0.06685 0.03820 -0.04707 -0.02551 15 4YZ 0.04069 -0.09580 -0.05270 0.01509 0.00590 16 2 C 1S -0.06584 0.00887 0.02091 -0.00380 -0.00654 17 2S -0.86141 0.21313 0.24325 0.00565 -0.14052 18 2PX -0.12195 0.04612 0.02963 0.01770 0.00297 19 2PY 0.03390 0.05603 0.01737 0.01737 -0.04924 20 2PZ 0.06051 -0.11514 -0.03247 0.09036 -0.03212 21 3S 2.89465 0.70024 -0.02512 0.21411 0.44716 22 3PX 0.56275 -0.18150 -0.19377 0.07348 0.04836 23 3PY -0.24687 0.40105 0.29753 0.31181 0.56019 24 3PZ 0.09275 0.11806 0.17422 0.12357 -0.11864 25 4XX 0.01473 0.21307 0.09798 0.05657 0.09141 26 4YY -0.05883 -0.01229 0.03551 -0.02384 -0.08410 27 4ZZ -0.01478 -0.20043 -0.09830 -0.01144 0.00682 28 4XY -0.13109 -0.18228 -0.08479 -0.04362 -0.02068 29 4XZ -0.08617 0.04661 -0.01104 -0.09254 -0.04617 30 4YZ 0.10423 0.21155 0.09612 -0.16257 0.01207 31 3 C 1S -0.06585 -0.00882 -0.02090 -0.00381 -0.00653 32 2S -0.86167 -0.21253 -0.24307 0.00561 -0.14039 33 2PX -0.12202 -0.04605 -0.02963 0.01772 0.00293 34 2PY -0.03379 0.05601 0.01735 -0.01731 0.04928 35 2PZ 0.06055 0.11513 0.03247 0.09034 -0.03221 36 3S 2.89516 -0.70218 0.02451 0.21462 0.44603 37 3PX 0.56281 0.18110 0.19359 0.07330 0.04819 38 3PY 0.24607 0.40139 0.29767 -0.31225 -0.56001 39 3PZ 0.09323 -0.11829 -0.17434 0.12350 -0.11891 40 4XX 0.01448 -0.21304 -0.09794 0.05656 0.09134 41 4YY -0.05875 0.01234 -0.03550 -0.02375 -0.08409 42 4ZZ -0.01457 0.20037 0.09825 -0.01152 0.00683 43 4XY 0.13097 -0.18246 -0.08484 0.04368 0.02073 44 4XZ -0.08632 -0.04652 0.01110 -0.09257 -0.04602 45 4YZ -0.10399 0.21168 0.09618 0.16255 -0.01199 46 4 C 1S 0.00886 -0.01622 -0.01320 0.00182 0.00715 47 2S 0.08472 -0.44152 -0.29771 0.04329 0.01888 48 2PX -0.01939 -0.14541 -0.08123 0.00715 -0.00718 49 2PY 0.03677 0.02993 -0.00644 -0.10094 -0.03020 50 2PZ -0.01438 -0.03085 -0.01758 -0.01871 -0.04833 51 3S -0.58766 1.82310 1.23437 0.06799 -0.30105 52 3PX -0.22957 1.09048 0.48698 -0.06838 -0.19691 53 3PY -0.24784 -0.85207 -0.67226 0.29156 0.08672 54 3PZ -0.11419 1.25689 0.61057 -0.08957 -0.08353 55 4XX -0.04482 0.24399 0.08632 -0.01729 -0.17758 56 4YY 0.03283 -0.01245 0.00086 -0.09010 -0.00041 57 4ZZ 0.04294 -0.20710 -0.08506 0.11999 0.20269 58 4XY -0.07917 -0.01585 0.01733 0.12181 0.03198 59 4XZ 0.03924 -0.06685 -0.03821 -0.04704 -0.02544 60 4YZ -0.04075 -0.09576 -0.05268 -0.01506 -0.00589 61 5 H 1S -0.02225 -0.27174 -0.14156 -0.03418 -0.03779 62 2S 0.01963 -0.52925 -0.24159 -0.09394 -0.04110 63 6 H 1S -0.02223 0.27183 0.14161 -0.03427 -0.03780 64 2S 0.01967 0.52933 0.24165 -0.09413 -0.04106 65 7 C 1S 0.04040 -0.01153 -0.02963 0.00008 0.02806 66 2S 0.60423 -0.17845 -0.43704 -0.06988 0.23473 67 2PX -0.05267 0.03004 0.15245 0.05049 -0.06221 68 2PY -0.06551 -0.02311 0.05146 -0.06825 -0.02254 69 2PZ 0.00407 0.03321 -0.03688 -0.00790 0.05290 70 3S -1.95119 0.16217 1.51103 0.29696 -1.27143 71 3PX -0.02037 -0.73273 -0.44831 0.16641 -0.10982 72 3PY 0.80108 0.35654 -0.20492 0.04418 0.70151 73 3PZ -0.31332 -0.42159 -0.50431 0.12475 0.00448 74 4XX -0.13149 0.09410 -0.25047 0.00279 0.10739 75 4YY 0.01157 -0.00610 -0.00873 0.02812 -0.02764 76 4ZZ 0.14558 -0.11797 0.23971 -0.03009 -0.03001 77 4XY -0.13905 0.06847 -0.04770 0.04253 0.33936 78 4XZ -0.05059 -0.04509 0.06151 0.05943 -0.19663 79 4YZ 0.14716 -0.01672 -0.15471 0.04113 -0.13426 80 8 H 1S 0.16764 -0.00470 -0.34684 -0.04657 0.33511 81 2S 0.33027 -0.10417 -0.44359 0.02340 0.31114 82 9 C 1S 0.04041 0.01150 0.02962 0.00008 0.02804 83 2S 0.60442 0.17808 0.43686 -0.06985 0.23459 84 2PX -0.05272 -0.03002 -0.15245 0.05051 -0.06220 85 2PY 0.06547 -0.02313 0.05150 0.06823 0.02246 86 2PZ 0.00401 -0.03319 0.03689 -0.00789 0.05294 87 3S -1.95204 -0.16093 -1.51061 0.29667 -1.27095 88 3PX -0.02004 0.73273 0.44835 0.16617 -0.11002 89 3PY -0.80051 0.35707 -0.20481 -0.04386 -0.70111 90 3PZ -0.31279 0.42169 0.50446 0.12435 0.00419 91 4XX -0.13150 -0.09404 0.25051 0.00275 0.10735 92 4YY 0.01154 0.00610 0.00870 0.02811 -0.02758 93 4ZZ 0.14565 0.11786 -0.23974 -0.03005 -0.03007 94 4XY 0.13909 0.06845 -0.04776 -0.04250 -0.33932 95 4XZ -0.05063 0.04515 -0.06148 0.05947 -0.19649 96 4YZ -0.14718 -0.01665 -0.15471 -0.04111 0.13429 97 10 H 1S 0.16772 0.00457 0.34684 -0.04666 0.33495 98 2S 0.33039 0.10396 0.44356 0.02320 0.31078 99 11 H 1S -0.40046 0.01183 -0.04640 0.09528 0.09150 100 2S -0.42910 -0.12549 -0.12482 0.08827 0.24731 101 12 H 1S -0.40061 -0.01165 0.04646 0.09528 0.09144 102 2S -0.42932 0.12556 0.12483 0.08811 0.24728 103 13 C 1S 0.02593 -0.00195 -0.01448 0.01469 0.00465 104 2S 0.33640 -0.04616 -0.26303 0.19175 0.08250 105 2PX 0.02974 -0.06849 -0.04866 0.04068 0.00005 106 2PY 0.00506 0.00565 -0.01055 0.07048 -0.04917 107 2PZ 0.05335 0.03426 0.02591 -0.06385 -0.05708 108 3S -1.45058 0.34969 0.94818 -0.57981 -0.13850 109 3PX 0.02140 0.41021 0.21787 -0.11525 0.01428 110 3PY -0.48955 -0.20960 -0.30299 -0.12952 0.17199 111 3PZ 0.32310 -0.20134 -0.00170 0.24902 0.19605 112 4XX -0.03704 -0.00069 0.00058 -0.04793 0.08653 113 4YY 0.01482 0.02180 0.01095 0.20154 0.05128 114 4ZZ 0.03329 -0.01291 -0.01288 -0.13285 -0.14687 115 4XY -0.00071 -0.05658 -0.00545 0.04789 -0.05444 116 4XZ 0.12914 -0.07521 -0.04112 -0.07503 -0.04511 117 4YZ 0.21143 -0.06642 -0.06014 0.10752 -0.20472 118 14 H 1S 0.10231 -0.11413 -0.05489 0.01345 0.05438 119 2S 0.14280 -0.01870 -0.21783 0.17260 -0.08202 120 15 H 1S 0.13101 0.04096 -0.04356 0.00959 0.03378 121 2S 0.13312 0.18516 0.02267 -0.03764 -0.05592 122 16 C 1S 0.02591 0.00193 0.01448 0.01470 0.00473 123 2S 0.33616 0.04595 0.26297 0.19187 0.08350 124 2PX 0.02978 0.06848 0.04865 0.04067 0.00004 125 2PY -0.00504 0.00559 -0.01057 -0.07048 0.04911 126 2PZ 0.05335 -0.03428 -0.02592 -0.06388 -0.05715 127 3S -1.44920 -0.34872 -0.94785 -0.58001 -0.14212 128 3PX 0.02077 -0.41040 -0.21791 -0.11534 0.01448 129 3PY 0.48967 -0.20971 -0.30306 0.12960 -0.17257 130 3PZ 0.32272 0.20096 0.00163 0.24905 0.19646 131 4XX -0.03714 0.00066 -0.00063 -0.04794 0.08660 132 4YY 0.01472 -0.02183 -0.01094 0.20151 0.05132 133 4ZZ 0.03348 0.01296 0.01292 -0.13280 -0.14695 134 4XY 0.00066 -0.05655 -0.00546 -0.04792 0.05447 135 4XZ 0.12914 0.07510 0.04104 -0.07502 -0.04497 136 4YZ -0.21143 -0.06632 -0.06007 -0.10757 0.20458 137 17 H 1S 0.10229 0.11404 0.05489 0.01356 0.05460 138 2S 0.14289 0.01880 0.21779 0.17252 -0.08184 139 18 H 1S 0.13088 -0.04107 0.04353 0.00962 0.03406 140 2S 0.13296 -0.18522 -0.02269 -0.03763 -0.05564 141 19 O 1S -0.00354 0.02179 -0.00015 0.05704 -0.00351 142 2S -0.06710 0.45283 -0.05956 0.81997 0.01045 143 2PX 0.13680 -0.07078 0.01650 0.03086 0.04635 144 2PY -0.08827 -0.05000 0.02750 -0.07823 -0.15144 145 2PZ 0.12576 -0.05569 0.10642 -0.02428 0.07608 146 3S 0.23675 -1.24102 0.04523 -2.75027 0.08886 147 3PX -0.73367 0.36001 -0.25328 -0.19701 -0.55412 148 3PY 0.42513 0.15267 0.05206 0.89566 0.48395 149 3PZ -0.60154 0.22898 -0.24523 -0.12233 -0.58458 150 4XX 0.00874 0.20353 -0.27269 0.14543 0.00298 151 4YY -0.08101 0.11503 0.10911 0.38275 -0.10190 152 4ZZ 0.02454 -0.01753 0.14051 0.03616 0.11400 153 4XY 0.01820 0.13344 -0.15334 0.04194 -0.14756 154 4XZ -0.05819 0.10996 0.01006 0.24451 -0.08122 155 4YZ -0.08769 -0.15772 0.29334 -0.07021 -0.05611 156 20 O 1S -0.00354 -0.02179 0.00016 0.05705 -0.00351 157 2S -0.06714 -0.45276 0.05974 0.82003 0.01042 158 2PX 0.13682 0.07069 -0.01649 0.03087 0.04636 159 2PY 0.08831 -0.05005 0.02750 0.07823 0.15142 160 2PZ 0.12580 0.05564 -0.10645 -0.02430 0.07607 161 3S 0.23695 1.24078 -0.04590 -2.75062 0.08883 162 3PX -0.73381 -0.35956 0.25329 -0.19700 -0.55424 163 3PY -0.42533 0.15286 0.05190 -0.89577 -0.48409 164 3PZ -0.60164 -0.22866 0.24527 -0.12218 -0.58465 165 4XX 0.00869 -0.20357 0.27270 0.14539 0.00291 166 4YY -0.08098 -0.11501 -0.10894 0.38282 -0.10181 167 4ZZ 0.02452 0.01758 -0.14056 0.03618 0.11399 168 4XY -0.01823 0.13343 -0.15331 -0.04188 0.14756 169 4XZ -0.05820 -0.10991 -0.00996 0.24451 -0.08134 170 4YZ 0.08771 -0.15777 0.29332 0.07008 0.05608 171 21 C 1S -0.04133 0.00001 0.00000 -0.05845 -0.02178 172 2S -0.49554 0.00013 -0.00006 -0.84505 -0.20433 173 2PX 0.01204 -0.00001 0.00000 -0.02726 -0.06455 174 2PY -0.00003 0.01601 0.08177 -0.00003 -0.00005 175 2PZ -0.09206 0.00003 -0.00002 -0.07444 -0.13691 176 3S 2.24349 -0.00060 0.00026 3.62862 1.59682 177 3PX -0.26798 0.00008 -0.00006 -0.60214 -0.20674 178 3PY -0.00008 -0.03156 0.23338 -0.00012 -0.00007 179 3PZ -0.11179 0.00002 -0.00010 -0.76155 0.11136 180 4XX 0.02132 -0.00002 -0.00002 -0.00179 -0.11157 181 4YY 0.05037 -0.00001 0.00001 0.14142 0.23110 182 4ZZ -0.03712 0.00002 0.00000 -0.11809 -0.09476 183 4XY 0.00003 -0.03201 0.10561 0.00002 0.00001 184 4XZ -0.01874 0.00003 0.00000 0.19784 -0.22693 185 4YZ -0.00003 0.04263 -0.13029 -0.00003 -0.00002 186 22 H 1S -0.23758 0.00007 -0.00001 -0.28534 -0.09749 187 2S -0.17538 0.00004 -0.00002 -0.31581 -0.10239 188 23 H 1S -0.18729 0.00006 0.00000 -0.12656 -0.17707 189 2S -0.33604 0.00007 -0.00001 -0.33247 -0.27299 131 132 133 134 135 V V V V V Eigenvalues -- 1.75845 1.77089 1.79419 1.86001 1.87778 1 1 C 1S -0.01122 0.00162 -0.00062 -0.01334 0.01747 2 2S -0.12818 -0.04606 -0.03930 0.04247 0.13390 3 2PX 0.01443 0.02879 -0.06882 0.03661 0.04033 4 2PY -0.00481 -0.10435 0.07952 0.10489 0.01544 5 2PZ 0.02012 0.05755 -0.12894 0.06121 0.05691 6 3S 0.66205 0.03678 -0.15279 1.12950 -0.50127 7 3PX 0.42197 -0.01502 -0.38277 0.36608 -0.20942 8 3PY 0.18942 0.11997 -0.49108 0.44221 0.04668 9 3PZ 0.38574 -0.05112 -0.43258 0.50662 -0.14960 10 4XX 0.00201 -0.02477 -0.17810 0.03256 0.00840 11 4YY 0.01888 0.17840 0.02464 0.12611 0.01569 12 4ZZ 0.02457 -0.15698 0.15859 -0.13248 0.04041 13 4XY 0.04000 0.08692 -0.00651 -0.05160 0.00701 14 4XZ -0.11782 -0.10983 0.22734 -0.01468 -0.28995 15 4YZ -0.01855 0.01896 0.20115 0.00362 -0.00606 16 2 C 1S -0.02082 0.00894 -0.01306 0.01184 -0.00027 17 2S -0.21941 -0.15002 -0.42535 -0.02969 -0.08273 18 2PX 0.01552 -0.10630 -0.05179 -0.04969 -0.09436 19 2PY 0.08134 -0.01625 -0.17801 -0.05549 0.03121 20 2PZ 0.16311 -0.16022 -0.07977 -0.02021 -0.01129 21 3S 1.44332 0.16608 1.04309 -0.80891 0.31482 22 3PX 0.50948 0.19345 -0.05055 0.53080 0.05498 23 3PY 0.00186 0.12665 1.24074 -0.64346 0.40433 24 3PZ 0.64794 0.22891 0.24921 -0.03705 -0.19184 25 4XX 0.03787 0.00108 -0.03388 -0.00855 0.15833 26 4YY -0.00260 -0.04571 0.07292 0.12220 -0.12108 27 4ZZ 0.01896 0.08846 -0.02357 -0.11676 0.04438 28 4XY 0.13110 0.12427 -0.15875 0.36422 0.14621 29 4XZ -0.14278 0.03966 0.01932 0.33700 -0.15192 30 4YZ 0.03607 0.24406 0.06027 0.09700 -0.01483 31 3 C 1S 0.02083 0.00894 -0.01303 -0.01184 -0.00029 32 2S 0.21973 -0.15005 -0.42503 0.02936 -0.08287 33 2PX -0.01565 -0.10628 -0.05184 0.04976 -0.09432 34 2PY 0.08108 0.01616 0.17806 -0.05532 -0.03129 35 2PZ -0.16313 -0.16010 -0.07989 0.02013 -0.01120 36 3S -1.44447 0.16635 1.04037 0.80934 0.31630 37 3PX -0.50916 0.19380 -0.05030 -0.53066 0.05449 38 3PY 0.00375 -0.12637 -1.23978 -0.64396 -0.40498 39 3PZ -0.64819 0.22918 0.24861 0.03776 -0.19182 40 4XX -0.03787 0.00115 -0.03394 0.00819 0.15840 41 4YY 0.00264 -0.04581 0.07298 -0.12198 -0.12122 42 4ZZ -0.01898 0.08852 -0.02364 0.11683 0.04447 43 4XY 0.13084 -0.12443 0.15849 0.36446 -0.14582 44 4XZ 0.14284 0.03970 0.01974 -0.33674 -0.15232 45 4YZ 0.03594 -0.24409 -0.06020 0.09692 0.01496 46 4 C 1S 0.01121 0.00161 -0.00062 0.01332 0.01749 47 2S 0.12798 -0.04618 -0.03935 -0.04281 0.13385 48 2PX -0.01438 0.02880 -0.06885 -0.03679 0.04030 49 2PY -0.00457 0.10434 -0.07964 0.10486 -0.01528 50 2PZ -0.02000 0.05754 -0.12895 -0.06137 0.05684 51 3S -0.66155 0.03772 -0.15153 -1.12873 -0.50248 52 3PX -0.42133 -0.01455 -0.38249 -0.36608 -0.20982 53 3PY 0.18835 -0.12041 0.49038 0.44254 -0.04655 54 3PZ -0.38499 -0.05053 -0.43198 -0.50682 -0.15005 55 4XX -0.00178 -0.02478 -0.17804 -0.03273 0.00838 56 4YY -0.01879 0.17841 0.02465 -0.12601 0.01555 57 4ZZ -0.02489 -0.15694 0.15851 0.13244 0.04056 58 4XY 0.03986 -0.08698 0.00659 -0.05161 -0.00715 59 4XZ 0.11756 -0.10991 0.22747 0.01529 -0.28995 60 4YZ -0.01838 -0.01902 -0.20111 0.00360 0.00603 61 5 H 1S 0.12114 0.05673 -0.39244 0.13884 0.12572 62 2S 0.17691 0.00001 -0.22499 0.18601 -0.04264 63 6 H 1S -0.12068 0.05688 -0.39233 -0.13925 0.12561 64 2S -0.17646 0.00026 -0.22478 -0.18617 -0.04275 65 7 C 1S 0.00437 0.00094 0.01068 -0.00722 0.01815 66 2S -0.02508 -0.01282 0.11725 -0.15432 0.34200 67 2PX 0.00478 -0.01380 0.05846 0.03453 0.09226 68 2PY -0.10181 -0.04659 0.07233 -0.00401 -0.02095 69 2PZ -0.09579 -0.03143 0.02685 -0.01819 0.19955 70 3S 0.55933 0.02053 0.05563 0.62477 -0.43622 71 3PX 0.66892 0.11308 -0.00033 0.02069 -0.01796 72 3PY 0.83884 0.08751 -0.39871 0.30284 0.01134 73 3PZ 0.98655 0.07749 -0.28689 0.09405 -0.18472 74 4XX -0.00619 0.01905 -0.05968 -0.01985 -0.08681 75 4YY -0.01849 0.02049 0.03283 0.00549 0.11498 76 4ZZ 0.08143 -0.05427 0.03540 0.03315 -0.06604 77 4XY 0.10615 0.07388 -0.16383 0.04429 -0.20436 78 4XZ -0.09131 0.07370 0.11052 0.00142 -0.13703 79 4YZ 0.02609 0.05058 -0.00495 -0.04258 -0.26343 80 8 H 1S 0.17720 -0.04776 -0.09546 -0.00925 0.26065 81 2S 0.60110 0.10182 -0.21660 0.01292 -0.08193 82 9 C 1S -0.00438 0.00093 0.01067 0.00721 0.01816 83 2S 0.02510 -0.01289 0.11722 0.15392 0.34238 84 2PX -0.00486 -0.01379 0.05844 -0.03458 0.09216 85 2PY -0.10172 0.04665 -0.07247 -0.00405 0.02089 86 2PZ 0.09577 -0.03149 0.02692 0.01802 0.19958 87 3S -0.55922 0.02112 0.05557 -0.62416 -0.43731 88 3PX -0.66875 0.11345 -0.00087 -0.02058 -0.01798 89 3PY 0.83857 -0.08805 0.39905 0.30304 -0.01134 90 3PZ -0.98662 0.07807 -0.28758 -0.09397 -0.18474 91 4XX 0.00616 0.01902 -0.05972 0.01995 -0.08684 92 4YY 0.01856 0.02047 0.03289 -0.00553 0.11509 93 4ZZ -0.08154 -0.05419 0.03533 -0.03318 -0.06618 94 4XY 0.10623 -0.07393 0.16396 0.04416 0.20452 95 4XZ 0.09139 0.07368 0.11058 -0.00121 -0.13708 96 4YZ 0.02594 -0.05060 0.00501 -0.04271 0.26335 97 10 H 1S -0.17729 -0.04769 -0.09556 0.00906 0.26082 98 2S -0.60101 0.10215 -0.21704 -0.01297 -0.08180 99 11 H 1S 0.13453 0.06201 0.09444 0.13471 0.14745 100 2S 0.17752 -0.00728 0.38264 0.15267 0.13374 101 12 H 1S -0.13482 0.06208 0.09438 -0.13472 0.14740 102 2S -0.17829 -0.00716 0.38270 -0.15258 0.13367 103 13 C 1S -0.12519 -0.00031 0.00840 0.00079 -0.00964 104 2S -1.56391 0.14192 0.14088 0.27156 -0.08482 105 2PX -0.02243 0.05762 -0.02202 -0.12189 0.03189 106 2PY -0.06201 -0.22711 -0.09269 -0.00467 -0.05459 107 2PZ 0.12577 0.09400 -0.00625 -0.05123 0.02294 108 3S 5.60576 -0.22593 -0.61480 -0.87330 0.29250 109 3PX 0.03086 -0.14709 0.25560 1.41138 -0.02855 110 3PY -0.91734 0.24935 0.20137 0.29277 0.23018 111 3PZ -0.81751 0.02779 0.31767 0.05391 0.08190 112 4XX -0.02101 0.10452 0.10902 0.23053 0.11905 113 4YY 0.02749 -0.30980 0.03424 0.03636 -0.07204 114 4ZZ -0.05457 0.19226 -0.16286 -0.28348 -0.03583 115 4XY 0.00572 -0.11444 -0.01433 -0.26267 0.02197 116 4XZ -0.08589 0.09078 -0.10714 -0.01467 -0.06958 117 4YZ -0.13235 -0.16726 -0.36437 -0.03501 -0.02338 118 14 H 1S -0.43472 0.00280 0.03719 -0.28148 -0.05745 119 2S -0.33036 0.06411 -0.15434 -0.34537 -0.13443 120 15 H 1S -0.40238 -0.04090 0.08432 0.20812 -0.09640 121 2S -0.24801 -0.03877 0.03928 0.39228 -0.06873 122 16 C 1S 0.12517 -0.00038 0.00852 -0.00077 -0.00965 123 2S 1.56371 0.14102 0.14240 -0.27127 -0.08531 124 2PX 0.02243 0.05758 -0.02213 0.12186 0.03204 125 2PY -0.06205 0.22715 0.09261 -0.00460 0.05460 126 2PZ -0.12565 0.09403 -0.00634 0.05121 0.02302 127 3S -5.60488 -0.22282 -0.62074 0.87232 0.29408 128 3PX -0.03132 -0.14680 0.25703 -1.41128 -0.03021 129 3PY -0.91698 -0.24871 -0.20228 0.29290 -0.22971 130 3PZ 0.81713 0.02743 0.31841 -0.05392 0.08175 131 4XX 0.02081 0.10455 0.10928 -0.23055 0.11883 132 4YY -0.02775 -0.30973 0.03432 -0.03626 -0.07206 133 4ZZ 0.05505 0.19212 -0.16317 0.28336 -0.03556 134 4XY 0.00586 0.11450 0.01454 -0.26248 -0.02223 135 4XZ 0.08603 0.09074 -0.10688 0.01462 -0.06952 136 4YZ -0.13271 0.16747 0.36414 -0.03452 0.02342 137 17 H 1S 0.43474 0.00249 0.03729 0.28164 -0.05718 138 2S 0.33047 0.06384 -0.15437 0.34543 -0.13399 139 18 H 1S 0.40224 -0.04110 0.08490 -0.20793 -0.09666 140 2S 0.24805 -0.03884 0.04000 -0.39225 -0.06921 141 19 O 1S -0.01604 0.02680 -0.00079 -0.00054 0.00938 142 2S -0.12742 0.43375 -0.07320 0.01529 0.12940 143 2PX -0.01724 0.01196 0.05326 -0.01835 0.00223 144 2PY -0.04209 -0.02616 0.06272 -0.00843 -0.03902 145 2PZ 0.02560 -0.01221 -0.00890 0.00860 0.05848 146 3S 0.74901 -1.41968 0.10870 0.04151 -0.41752 147 3PX -0.01993 -0.14218 0.02433 -0.00798 0.09680 148 3PY -0.13123 0.46521 -0.19557 -0.00544 0.16546 149 3PZ 0.02629 -0.09737 0.15999 -0.01410 -0.09813 150 4XX 0.00921 0.05155 0.01736 -0.02087 0.00730 151 4YY -0.16020 0.18229 0.03375 0.01701 0.08545 152 4ZZ 0.01580 0.03329 -0.09923 0.00421 0.00957 153 4XY -0.02327 0.06690 0.12529 0.00419 -0.02804 154 4XZ 0.13665 0.16401 -0.01424 0.05739 -0.07925 155 4YZ -0.05576 -0.10452 -0.00220 -0.01805 0.15676 156 20 O 1S 0.01605 0.02679 -0.00077 0.00054 0.00940 157 2S 0.12759 0.43371 -0.07293 -0.01537 0.12951 158 2PX 0.01719 0.01194 0.05323 0.01837 0.00220 159 2PY -0.04211 0.02620 -0.06274 -0.00851 0.03893 160 2PZ -0.02562 -0.01219 -0.00890 -0.00866 0.05844 161 3S -0.74953 -1.41929 0.10778 -0.04144 -0.41802 162 3PX 0.02004 -0.14219 0.02439 0.00799 0.09694 163 3PY -0.13133 -0.46518 0.19543 -0.00525 -0.16541 164 3PZ -0.02617 -0.09730 0.15990 0.01430 -0.09801 165 4XX -0.00925 0.05153 0.01733 0.02090 0.00730 166 4YY 0.16026 0.18224 0.03402 -0.01705 0.08564 167 4ZZ -0.01572 0.03330 -0.09926 -0.00425 0.00949 168 4XY -0.02333 -0.06686 -0.12536 0.00410 0.02789 169 4XZ -0.13650 0.16412 -0.01428 -0.05726 -0.07936 170 4YZ -0.05580 0.10450 0.00211 -0.01791 -0.15684 171 21 C 1S 0.00000 -0.02977 -0.01146 0.00001 -0.03005 172 2S -0.00002 -0.45858 -0.14948 0.00004 -0.28458 173 2PX 0.00001 0.02921 0.09250 0.00002 0.07302 174 2PY -0.10022 0.00002 -0.00006 -0.01889 -0.00003 175 2PZ 0.00000 -0.06273 0.04585 -0.00001 0.02806 176 3S 0.00005 1.87812 -0.00905 -0.00034 0.93808 177 3PX -0.00003 -0.31830 -0.12487 0.00020 -0.72121 178 3PY -0.19502 0.00000 -0.00014 0.01327 -0.00004 179 3PZ -0.00006 -0.47311 -0.13217 -0.00005 0.04948 180 4XX 0.00000 0.03863 0.15259 0.00000 0.15355 181 4YY 0.00004 0.15515 -0.19578 0.00013 -0.39597 182 4ZZ -0.00004 -0.17950 0.04508 -0.00013 0.27177 183 4XY 0.09814 -0.00003 0.00004 0.03608 0.00007 184 4XZ 0.00001 0.05055 0.12548 -0.00006 0.20779 185 4YZ -0.00610 -0.00003 0.00005 -0.06809 0.00006 186 22 H 1S -0.00001 -0.20711 -0.07899 -0.00002 -0.03282 187 2S 0.00001 -0.14017 0.06810 -0.00003 0.20162 188 23 H 1S 0.00004 -0.00293 -0.01397 0.00017 -0.36278 189 2S 0.00002 -0.09473 0.09018 0.00004 -0.08656 136 137 138 139 140 V V V V V Eigenvalues -- 1.88534 1.90842 1.93562 1.95825 1.97652 1 1 C 1S -0.00129 -0.01173 0.00808 0.00055 0.00031 2 2S 0.06128 -0.33211 -0.05911 0.08536 0.04627 3 2PX 0.03100 -0.04516 0.02109 0.05787 0.01265 4 2PY 0.04194 -0.10043 -0.08228 -0.17753 0.07739 5 2PZ 0.02363 0.00539 0.01666 0.05958 0.00746 6 3S 0.13801 0.61173 -0.13715 -0.17790 -0.20397 7 3PX 0.05611 0.25410 -0.13902 -0.34545 0.05857 8 3PY 0.15318 0.10522 0.10882 0.33952 -0.04854 9 3PZ 0.19345 0.21511 -0.02377 -0.46798 0.09405 10 4XX -0.01913 -0.15561 -0.20984 0.10479 0.10950 11 4YY 0.03079 0.21565 0.20244 -0.01499 -0.12317 12 4ZZ 0.00116 -0.14534 0.00750 -0.05822 0.00007 13 4XY -0.03809 -0.03265 0.01399 0.09663 -0.19610 14 4XZ -0.06257 0.12723 -0.14349 0.11626 0.04854 15 4YZ -0.01235 -0.14874 -0.00681 0.15034 -0.20388 16 2 C 1S 0.00093 0.00088 -0.00048 -0.02240 0.00847 17 2S -0.06238 -0.07425 -0.00414 -0.45077 -0.14151 18 2PX -0.02048 0.03816 -0.06488 -0.04123 0.10322 19 2PY 0.06498 0.02099 0.06618 -0.15551 -0.12439 20 2PZ 0.04863 -0.01929 0.02253 -0.05139 0.06936 21 3S 0.27089 -0.14501 0.11431 1.31339 -0.14320 22 3PX 0.18407 0.20337 0.21443 -0.07923 -0.23893 23 3PY -0.21503 -0.34600 0.24168 -0.16947 0.17807 24 3PZ 0.03377 0.25689 -0.17255 0.13904 -0.16117 25 4XX 0.03813 -0.09738 0.18806 -0.25774 -0.00256 26 4YY -0.10529 -0.03096 -0.08159 0.40748 0.00127 27 4ZZ 0.08162 0.07850 -0.04244 -0.09339 -0.03814 28 4XY 0.04951 0.01416 0.29691 -0.13416 -0.06848 29 4XZ -0.01285 0.25134 -0.01004 -0.11376 0.09534 30 4YZ 0.07511 0.04731 -0.10398 0.15452 -0.06323 31 3 C 1S -0.00093 0.00090 -0.00047 0.02239 0.00863 32 2S 0.06228 -0.07410 -0.00382 0.45074 -0.13987 33 2PX 0.02040 0.03816 -0.06484 0.04135 0.10340 34 2PY 0.06494 -0.02101 -0.06639 -0.15543 0.12419 35 2PZ -0.04865 -0.01931 0.02270 0.05145 0.06878 36 3S -0.27077 -0.14561 0.11386 -1.31327 -0.14846 37 3PX -0.18386 0.20348 0.21470 0.07896 -0.24007 38 3PY -0.21507 0.34616 -0.24204 -0.16911 -0.17909 39 3PZ -0.03386 0.25696 -0.17275 -0.13904 -0.15931 40 4XX -0.03807 -0.09740 0.18856 0.25764 -0.00295 41 4YY 0.10527 -0.03106 -0.08204 -0.40737 0.00006 42 4ZZ -0.08164 0.07860 -0.04250 0.09329 -0.03668 43 4XY 0.04938 -0.01425 -0.29705 -0.13373 0.06833 44 4XZ 0.01285 0.25154 -0.00997 0.11374 0.09545 45 4YZ 0.07507 -0.04740 0.10432 0.15458 0.06203 46 4 C 1S 0.00130 -0.01174 0.00808 -0.00055 0.00030 47 2S -0.06136 -0.33202 -0.05931 -0.08514 0.04746 48 2PX -0.03101 -0.04515 0.02098 -0.05784 0.01302 49 2PY 0.04198 0.10030 0.08214 -0.17770 -0.07806 50 2PZ -0.02363 0.00542 0.01655 -0.05956 0.00783 51 3S -0.13804 0.61196 -0.13705 0.17769 -0.20597 52 3PX -0.05617 0.25424 -0.13868 0.34554 0.05877 53 3PY 0.15303 -0.10508 -0.10858 0.33968 0.05099 54 3PZ -0.19344 0.21527 -0.02332 0.46799 0.09406 55 4XX 0.01904 -0.15565 -0.20996 -0.10445 0.10910 56 4YY -0.03070 0.21578 0.20241 0.01467 -0.12264 57 4ZZ -0.00115 -0.14542 0.00762 0.05822 -0.00007 58 4XY -0.03811 0.03271 -0.01408 0.09668 0.19694 59 4XZ 0.06251 0.12715 -0.14360 -0.11622 0.04781 60 4YZ -0.01233 0.14870 0.00696 0.15037 0.20393 61 5 H 1S 0.10296 0.10250 0.07310 -0.19712 0.17341 62 2S 0.07097 0.01804 -0.02620 -0.03617 0.02169 63 6 H 1S -0.10292 0.10259 0.07328 0.19716 0.17403 64 2S -0.07096 0.01804 -0.02615 0.03625 0.02130 65 7 C 1S 0.00836 0.01018 -0.00141 0.01408 -0.00139 66 2S 0.12254 0.02914 0.13460 0.13341 0.21409 67 2PX -0.01875 0.08758 -0.07044 -0.06259 0.12008 68 2PY 0.18556 0.00126 -0.00907 -0.04384 -0.02214 69 2PZ -0.02112 0.05421 -0.04889 0.02419 0.07451 70 3S 0.22248 0.09938 -0.25626 -0.61513 0.16644 71 3PX -0.07283 -0.01364 0.06487 -0.08256 -0.17714 72 3PY 0.80631 -0.07368 -0.04028 0.01425 -0.29402 73 3PZ 0.63118 0.06521 -0.25074 -0.35357 -0.34479 74 4XX -0.00757 0.04176 -0.13779 0.01663 -0.10814 75 4YY 0.04546 0.02467 0.08118 -0.04663 0.10588 76 4ZZ -0.03300 -0.02746 0.00736 -0.00817 -0.01184 77 4XY -0.27393 -0.03980 -0.00611 -0.03155 0.09344 78 4XZ -0.17032 -0.17978 0.14915 0.05880 -0.22187 79 4YZ -0.05629 -0.13129 0.22152 0.02802 0.22533 80 8 H 1S 0.36619 0.12214 -0.22681 0.01853 -0.25846 81 2S 0.35116 -0.04415 0.01570 -0.05891 -0.19298 82 9 C 1S -0.00834 0.01017 -0.00142 -0.01408 -0.00148 83 2S -0.12229 0.02877 0.13476 -0.13351 0.21109 84 2PX 0.01880 0.08768 -0.07046 0.06269 0.12022 85 2PY 0.18557 -0.00132 0.00899 -0.04382 0.02247 86 2PZ 0.02119 0.05415 -0.04893 -0.02411 0.07396 87 3S -0.22281 0.10113 -0.25636 0.61526 0.17457 88 3PX 0.07280 -0.01353 0.06516 0.08249 -0.17772 89 3PY 0.80625 0.07298 0.04003 0.01412 0.29274 90 3PZ -0.63151 0.06603 -0.25015 0.35387 -0.34279 91 4XX 0.00751 0.04181 -0.13788 -0.01649 -0.10748 92 4YY -0.04539 0.02474 0.08116 0.04654 0.10532 93 4ZZ 0.03297 -0.02749 0.00747 0.00816 -0.01189 94 4XY -0.27377 0.03979 0.00619 -0.03155 -0.09431 95 4XZ 0.17030 -0.17996 0.14907 -0.05903 -0.22137 96 4YZ -0.05617 0.13133 -0.22152 0.02826 -0.22523 97 10 H 1S -0.36610 0.12227 -0.22667 -0.01824 -0.25914 98 2S -0.35124 -0.04392 0.01599 0.05895 -0.19274 99 11 H 1S -0.00723 -0.00955 0.16451 0.51585 0.04334 100 2S 0.15104 -0.14776 0.07190 0.05845 0.06123 101 12 H 1S 0.00727 -0.00966 0.16401 -0.51611 0.04163 102 2S -0.15105 -0.14776 0.07187 -0.05859 0.06063 103 13 C 1S -0.03183 0.03103 0.00553 -0.00095 -0.01522 104 2S -0.31313 -0.12480 -0.24055 0.14958 -0.04563 105 2PX -0.03000 0.00930 -0.06666 0.02880 -0.05572 106 2PY 0.00276 0.08245 0.11085 -0.10609 -0.05553 107 2PZ 0.01179 0.02295 0.01399 -0.08718 0.03173 108 3S 1.12405 -0.29600 0.18905 -0.13737 0.32535 109 3PX 0.19248 -0.10268 -0.10217 -0.52020 0.16937 110 3PY -0.21092 -0.29176 -0.05725 0.60700 0.18273 111 3PZ -0.16975 -0.03764 0.05845 0.36503 -0.12929 112 4XX 0.01089 -0.29057 -0.00244 0.07559 0.10336 113 4YY 0.02401 0.32142 0.22711 0.05251 -0.18785 114 4ZZ -0.03324 -0.02360 -0.18643 -0.16002 0.08948 115 4XY 0.01928 -0.13197 -0.24596 0.05122 -0.00746 116 4XZ -0.06173 0.21224 -0.09450 -0.16617 -0.05223 117 4YZ 0.00762 -0.04125 0.01576 -0.30067 -0.03039 118 14 H 1S -0.12377 0.25397 0.17377 0.12581 -0.08078 119 2S -0.13147 -0.00145 -0.06385 -0.03140 -0.07969 120 15 H 1S -0.09044 0.22364 -0.12170 -0.12717 -0.08385 121 2S 0.01334 -0.03397 -0.02133 -0.28874 0.07789 122 16 C 1S 0.03184 0.03100 0.00552 0.00094 -0.01535 123 2S 0.31296 -0.12492 -0.24112 -0.14925 -0.04513 124 2PX 0.02999 0.00919 -0.06670 -0.02873 -0.05584 125 2PY 0.00272 -0.08248 -0.11093 -0.10592 0.05530 126 2PZ -0.01177 0.02291 0.01424 0.08716 0.03101 127 3S -1.12382 -0.29532 0.19032 0.13729 0.32711 128 3PX -0.19257 -0.10194 -0.10142 0.52021 0.16804 129 3PY -0.21090 0.29199 0.05807 0.60678 -0.18100 130 3PZ 0.16976 -0.03773 0.05739 -0.36508 -0.12749 131 4XX -0.01096 -0.29052 -0.00254 -0.07562 0.10337 132 4YY -0.02388 0.32145 0.22702 -0.05298 -0.18747 133 4ZZ 0.03319 -0.02368 -0.18618 0.16048 0.08901 134 4XY 0.01943 0.13203 0.24612 0.05104 0.00603 135 4XZ 0.06171 0.21206 -0.09424 0.16617 -0.05303 136 4YZ 0.00769 0.04110 -0.01616 -0.30078 0.02993 137 17 H 1S 0.12389 0.25372 0.17353 -0.12600 -0.08073 138 2S 0.13134 -0.00169 -0.06386 0.03151 -0.07964 139 18 H 1S 0.09042 0.22363 -0.12155 0.12719 -0.08459 140 2S -0.01337 -0.03381 -0.02093 0.28868 0.07756 141 19 O 1S 0.01508 0.01041 -0.01791 0.01368 -0.01446 142 2S -0.01767 0.26994 -0.24380 -0.03198 0.28974 143 2PX 0.00857 -0.05245 0.06139 -0.03519 -0.05741 144 2PY 0.21164 -0.03271 0.02570 0.07737 -0.09339 145 2PZ -0.05546 -0.00191 -0.07250 -0.09210 -0.13574 146 3S -0.17671 -0.76183 0.83164 -0.28273 -0.27854 147 3PX -0.05454 0.15234 -0.20869 0.15343 -0.06846 148 3PY -0.29766 0.19192 -0.27844 -0.07047 0.02854 149 3PZ 0.14141 -0.01407 0.20866 0.18066 0.27620 150 4XX -0.07846 0.05581 -0.05238 0.00809 -0.03647 151 4YY 0.44209 0.11110 -0.10669 0.08131 0.07371 152 4ZZ -0.29941 -0.01669 0.01180 -0.03816 0.05521 153 4XY 0.24523 -0.00657 0.11394 -0.05725 0.15973 154 4XZ -0.17129 -0.00814 -0.07741 -0.04323 -0.21510 155 4YZ 0.12691 0.06805 -0.13196 -0.02409 -0.12353 156 20 O 1S -0.01508 0.01040 -0.01791 -0.01366 -0.01442 157 2S 0.01772 0.26971 -0.24363 0.03234 0.28780 158 2PX -0.00857 -0.05238 0.06137 0.03511 -0.05804 159 2PY 0.21167 0.03265 -0.02569 0.07743 0.09240 160 2PZ 0.05544 -0.00190 -0.07241 0.09217 -0.13663 161 3S 0.17658 -0.76105 0.83158 0.28158 -0.27493 162 3PX 0.05458 0.15205 -0.20868 -0.15323 -0.06863 163 3PY -0.29773 -0.19170 0.27844 -0.07094 -0.02730 164 3PZ -0.14137 -0.01410 0.20848 -0.18094 0.27706 165 4XX 0.07845 0.05577 -0.05240 -0.00803 -0.03672 166 4YY -0.44200 0.11109 -0.10656 -0.08118 0.07356 167 4ZZ 0.29937 -0.01676 0.01173 0.03818 0.05492 168 4XY 0.24524 0.00651 -0.11410 -0.05711 -0.15852 169 4XZ 0.17119 -0.00820 -0.07730 0.04331 -0.21492 170 4YZ 0.12699 -0.06814 0.13196 -0.02419 0.12443 171 21 C 1S -0.00001 -0.01994 0.01314 -0.00001 -0.02276 172 2S -0.00010 -0.21814 0.13213 -0.00013 -0.06181 173 2PX 0.00003 0.01870 0.04899 -0.00002 -0.00807 174 2PY 0.04619 0.00001 -0.00005 -0.10080 0.00089 175 2PZ 0.00000 -0.00156 -0.00197 0.00000 -0.03358 176 3S 0.00025 0.83120 -0.80861 0.00069 0.47130 177 3PX -0.00020 -0.40611 0.51731 -0.00035 0.37576 178 3PY 0.19170 -0.00002 -0.00001 0.04594 -0.00052 179 3PZ -0.00002 -0.04820 -0.11538 0.00004 -0.39544 180 4XX 0.00007 0.08993 0.10173 -0.00004 0.28098 181 4YY -0.00014 -0.16359 -0.00985 -0.00002 -0.30433 182 4ZZ 0.00009 0.09565 -0.09591 0.00007 0.02630 183 4XY -0.05572 -0.00002 -0.00007 -0.16928 0.00116 184 4XZ 0.00006 0.10485 -0.11036 0.00008 -0.07873 185 4YZ -0.10776 0.00004 -0.00003 -0.09157 0.00126 186 22 H 1S -0.00003 -0.05474 -0.13267 0.00005 -0.38090 187 2S 0.00006 0.06042 -0.06757 0.00004 -0.19195 188 23 H 1S -0.00009 -0.16458 0.21636 -0.00014 0.02263 189 2S -0.00001 -0.10731 0.17347 -0.00013 0.12477 141 142 143 144 145 V V V V V Eigenvalues -- 1.97838 1.98102 2.00054 2.01937 2.04160 1 1 C 1S -0.00028 -0.00208 0.01314 -0.00284 0.01247 2 2S 0.16788 0.20989 0.04699 -0.06056 0.08276 3 2PX 0.04686 0.07256 -0.00719 -0.02299 0.00572 4 2PY 0.10025 0.07547 0.11692 0.01905 0.06557 5 2PZ 0.04759 0.07110 0.05047 0.02869 0.03875 6 3S -0.34338 -0.16321 -0.65665 0.06063 -0.45281 7 3PX 0.01818 0.05754 -0.13782 0.11145 -0.18124 8 3PY -0.37168 -0.35545 -0.05187 0.05161 -0.10218 9 3PZ -0.00157 0.00179 -0.09372 0.08004 -0.20322 10 4XX -0.05141 -0.02183 0.08299 0.06097 0.03498 11 4YY 0.05861 0.07517 -0.10652 -0.08429 -0.02096 12 4ZZ -0.01058 -0.04652 0.05054 0.04569 0.01070 13 4XY -0.10953 -0.11722 -0.24320 -0.02832 -0.07997 14 4XZ -0.10117 -0.07903 -0.08626 0.00260 -0.14113 15 4YZ -0.01718 0.05060 -0.32326 -0.08103 -0.12310 16 2 C 1S 0.02229 0.02598 -0.01446 -0.00220 -0.00017 17 2S 0.24172 0.16071 -0.71214 0.00311 -0.31275 18 2PX 0.03060 -0.00222 0.05457 0.04535 -0.01669 19 2PY 0.04093 -0.00842 -0.15624 -0.01485 -0.08941 20 2PZ -0.06662 -0.13089 0.08271 0.04345 -0.02938 21 3S -0.70837 -0.77055 1.44944 -0.11397 0.58165 22 3PX -0.14850 -0.12468 -0.01441 -0.00483 -0.12294 23 3PY 0.17941 -0.01789 0.63505 -0.17848 0.64176 24 3PZ 0.23232 0.47855 -0.12723 -0.17860 0.01667 25 4XX -0.02402 -0.15935 0.02147 -0.03447 0.00180 26 4YY -0.19609 -0.07400 -0.15613 0.05896 -0.07023 27 4ZZ 0.19953 0.23617 0.14185 -0.05443 0.11666 28 4XY 0.03868 -0.02483 -0.10302 0.07688 0.00351 29 4XZ 0.01678 0.02125 0.03520 0.07354 -0.00929 30 4YZ 0.14544 0.26640 -0.05104 -0.06661 -0.00906 31 3 C 1S -0.02223 -0.02597 -0.01441 -0.00222 -0.00016 32 2S -0.24314 -0.16141 -0.71186 0.00304 -0.31270 33 2PX -0.02986 0.00240 0.05453 0.04535 -0.01671 34 2PY 0.04192 -0.00809 0.15627 0.01488 0.08942 35 2PZ 0.06709 0.13096 0.08248 0.04351 -0.02944 36 3S 0.70808 0.77113 1.44823 -0.11370 0.58143 37 3PX 0.14675 0.12430 -0.01442 -0.00472 -0.12305 38 3PY 0.17777 -0.01850 -0.63538 0.17875 -0.64204 39 3PZ -0.23335 -0.47847 -0.12632 -0.17877 0.01688 40 4XX 0.02393 0.15923 0.02130 -0.03445 0.00176 41 4YY 0.19605 0.07397 -0.15631 0.05912 -0.07033 42 4ZZ -0.19966 -0.23609 0.14221 -0.05461 0.11681 43 4XY 0.03928 -0.02450 0.10298 -0.07687 -0.00345 44 4XZ -0.01614 -0.02111 0.03524 0.07355 -0.00930 45 4YZ 0.14574 0.26634 0.05070 0.06670 0.00899 46 4 C 1S 0.00029 0.00209 0.01314 -0.00284 0.01247 47 2S -0.16750 -0.20977 0.04745 -0.06073 0.08288 48 2PX -0.04677 -0.07255 -0.00704 -0.02302 0.00575 49 2PY 0.09962 0.07526 -0.11709 -0.01897 -0.06560 50 2PZ -0.04749 -0.07104 0.05061 0.02865 0.03878 51 3S 0.34164 0.16273 -0.65748 0.06123 -0.45332 52 3PX -0.01777 -0.05740 -0.13785 0.11159 -0.18137 53 3PY -0.37125 -0.35528 0.05278 -0.05197 0.10239 54 3PZ 0.00219 -0.00168 -0.09388 0.08022 -0.20338 55 4XX 0.05229 0.02216 0.08288 0.06097 0.03496 56 4YY -0.05955 -0.07544 -0.10623 -0.08431 -0.02089 57 4ZZ 0.01056 0.04645 0.05035 0.04573 0.01064 58 4XY -0.10797 -0.11675 0.24341 0.02826 0.08002 59 4XZ 0.10145 0.07906 -0.08651 0.00266 -0.14120 60 4YZ -0.01551 0.05117 0.32325 0.08105 0.12306 61 5 H 1S 0.09626 0.05882 0.30274 0.06125 0.12984 62 2S -0.06141 -0.04425 -0.07922 0.02731 -0.10681 63 6 H 1S -0.09485 -0.05835 0.30286 0.06119 0.12986 64 2S 0.06148 0.04421 -0.07938 0.02742 -0.10688 65 7 C 1S -0.01318 -0.01669 0.00851 0.00491 0.00220 66 2S -0.43568 -0.27362 -0.04376 0.16474 0.30813 67 2PX 0.00921 0.12701 -0.12069 -0.04870 -0.03443 68 2PY -0.04951 0.03920 -0.09402 0.20067 0.19562 69 2PZ -0.08639 0.02021 -0.04848 0.05654 -0.01691 70 3S 1.15693 1.15951 -0.52615 -0.20951 -0.08186 71 3PX -0.05049 -0.25891 0.27750 0.15629 0.01646 72 3PY 0.20498 -0.00737 0.39405 -0.09596 -0.43784 73 3PZ 0.30611 0.17071 0.07121 0.09128 -0.23697 74 4XX 0.08818 0.08129 -0.09519 0.33028 0.02764 75 4YY -0.07816 0.05434 0.18175 -0.35613 -0.29923 76 4ZZ -0.00885 -0.07446 -0.14904 0.05710 0.28466 77 4XY 0.12925 0.00585 -0.07241 -0.12472 0.02142 78 4XZ 0.08431 -0.09615 0.23358 0.06521 0.17925 79 4YZ -0.01912 -0.02355 -0.11075 -0.25479 0.18340 80 8 H 1S -0.09613 -0.07623 0.16470 0.28134 -0.27925 81 2S 0.04975 -0.07046 0.21029 -0.03580 -0.09311 82 9 C 1S 0.01317 0.01669 0.00848 0.00491 0.00219 83 2S 0.43685 0.27356 -0.04438 0.16483 0.30807 84 2PX -0.00850 -0.12696 -0.12059 -0.04871 -0.03441 85 2PY -0.04925 0.03928 0.09400 -0.20065 -0.19564 86 2PZ 0.08682 -0.02022 -0.04855 0.05659 -0.01687 87 3S -1.15578 -1.15918 -0.52425 -0.20950 -0.08184 88 3PX 0.04943 0.25884 0.27715 0.15645 0.01627 89 3PY 0.20665 -0.00729 -0.39408 0.09572 0.43799 90 3PZ -0.30826 -0.17077 0.07150 0.09135 -0.23713 91 4XX -0.08899 -0.08142 -0.09506 0.33024 0.02767 92 4YY 0.07904 -0.05417 0.18177 -0.35604 -0.29927 93 4ZZ 0.00867 0.07440 -0.14916 0.05706 0.28466 94 4XY 0.12858 0.00574 0.07231 0.12476 -0.02139 95 4XZ -0.08565 0.09606 0.23361 0.06514 0.17929 96 4YZ -0.02055 -0.02364 0.11075 0.25487 -0.18328 97 10 H 1S 0.09449 0.07606 0.16449 0.28142 -0.27929 98 2S -0.05090 0.07042 0.21019 -0.03572 -0.09318 99 11 H 1S -0.26642 -0.11526 0.07320 -0.05717 0.14416 100 2S -0.08869 -0.06315 0.06748 -0.07649 0.16294 101 12 H 1S 0.26677 0.11533 0.07285 -0.05696 0.14402 102 2S 0.08918 0.06325 0.06731 -0.07640 0.16282 103 13 C 1S -0.01809 -0.02108 0.01877 -0.00580 0.00656 104 2S 0.03379 0.17875 0.10106 -0.02121 -0.13109 105 2PX -0.02026 -0.00594 0.00919 -0.03797 0.01765 106 2PY 0.03352 0.02577 -0.06334 0.02085 -0.02109 107 2PZ -0.08547 -0.14565 0.05713 -0.00178 0.07408 108 3S 0.33575 0.09396 -0.61361 0.16372 -0.07770 109 3PX -0.13206 -0.39290 0.03471 -0.06068 0.12380 110 3PY -0.28603 -0.07751 0.01329 -0.01485 0.08617 111 3PZ 0.17556 0.39929 0.17262 -0.07502 0.00354 112 4XX -0.01345 0.06780 -0.03381 0.02151 -0.05651 113 4YY 0.04882 0.06916 -0.00807 -0.03808 0.05092 114 4ZZ -0.04340 -0.16849 0.06990 0.01605 0.03165 115 4XY 0.18321 0.21522 -0.05213 -0.10334 0.03708 116 4XZ -0.09309 -0.20607 0.01167 -0.03189 0.00577 117 4YZ 0.08418 -0.00981 -0.10401 0.04275 -0.13145 118 14 H 1S -0.00135 0.01240 0.10619 0.03100 0.01851 119 2S -0.01152 0.11443 0.02928 0.04761 -0.10352 120 15 H 1S -0.08645 -0.16882 0.05741 -0.08969 0.07400 121 2S -0.02136 -0.12255 0.03646 0.02511 0.02170 122 16 C 1S 0.01801 0.02109 0.01874 -0.00579 0.00656 123 2S -0.03410 -0.17876 0.10132 -0.02135 -0.13097 124 2PX 0.01990 0.00593 0.00914 -0.03796 0.01765 125 2PY 0.03394 0.02589 0.06329 -0.02081 0.02107 126 2PZ 0.08574 0.14574 0.05688 -0.00168 0.07399 127 3S -0.33399 -0.09432 -0.61322 0.16371 -0.07774 128 3PX 0.13321 0.39306 0.03449 -0.06046 0.12348 129 3PY -0.28725 -0.07766 -0.01300 0.01464 -0.08600 130 3PZ -0.17634 -0.39934 0.17307 -0.07527 0.00383 131 4XX 0.01392 -0.06808 -0.03369 0.02154 -0.05651 132 4YY -0.05000 -0.06929 -0.00792 -0.03813 0.05099 133 4ZZ 0.04417 0.16892 0.06958 0.01609 0.03157 134 4XY 0.18326 0.21525 0.05181 0.10346 -0.03722 135 4XZ 0.09279 0.20610 0.01139 -0.03185 0.00572 136 4YZ 0.08455 -0.00961 0.10398 -0.04270 0.13140 137 17 H 1S 0.00096 -0.01228 0.10611 0.03097 0.01854 138 2S 0.01099 -0.11442 0.02932 0.04754 -0.10338 139 18 H 1S 0.08603 0.16898 0.05724 -0.08964 0.07394 140 2S 0.02189 0.12261 0.03640 0.02517 0.02160 141 19 O 1S 0.00903 -0.01995 -0.00314 0.02233 0.00281 142 2S -0.28607 -0.07002 -0.39936 0.05196 0.17504 143 2PX -0.11886 0.16825 0.06286 0.24742 0.05476 144 2PY 0.16582 -0.14749 0.06934 -0.00236 -0.03516 145 2PZ -0.14254 0.08981 0.01795 0.08266 0.12264 146 3S 0.50190 0.48134 0.83411 -0.45851 -0.38152 147 3PX 0.01773 -0.37139 -0.07061 -0.42621 -0.07609 148 3PY -0.19441 0.08726 -0.17943 0.20343 0.08807 149 3PZ 0.14406 -0.15387 0.01044 -0.01454 -0.29301 150 4XX -0.05340 0.08536 0.01652 -0.09484 0.10438 151 4YY -0.00435 -0.19259 -0.13278 -0.01325 0.09071 152 4ZZ -0.03981 0.03365 -0.04854 0.18367 -0.14724 153 4XY -0.19163 0.03871 -0.06277 0.26873 -0.02659 154 4XZ 0.03964 -0.11374 0.08635 0.02811 -0.01746 155 4YZ -0.14850 0.09408 -0.06431 -0.06521 0.22753 156 20 O 1S -0.00913 0.01994 -0.00315 0.02233 0.00280 157 2S 0.28763 0.07014 -0.39959 0.05195 0.17511 158 2PX 0.11844 -0.16836 0.06288 0.24743 0.05478 159 2PY 0.16639 -0.14747 -0.06933 0.00236 0.03524 160 2PZ 0.14162 -0.08986 0.01791 0.08267 0.12264 161 3S -0.50298 -0.48143 0.83474 -0.45846 -0.38164 162 3PX -0.01801 0.37157 -0.07087 -0.42619 -0.07613 163 3PY -0.19439 0.08733 0.17945 -0.20336 -0.08822 164 3PZ -0.14221 0.15396 0.01038 -0.01450 -0.29301 165 4XX 0.05321 -0.08529 0.01653 -0.09485 0.10442 166 4YY 0.00470 0.19266 -0.13291 -0.01320 0.09060 167 4ZZ 0.04011 -0.03377 -0.04852 0.18363 -0.14715 168 4XY -0.19249 0.03881 0.06293 -0.26876 0.02659 169 4XZ -0.04093 0.11366 0.08629 0.02818 -0.01750 170 4YZ -0.14770 0.09405 0.06437 0.06524 -0.22759 171 21 C 1S -0.00006 0.00000 0.03155 -0.02234 -0.03147 172 2S -0.00014 0.00000 0.08922 0.02838 -0.02698 173 2PX 0.00000 0.00000 0.09466 -0.04566 -0.12536 174 2PY -0.29509 0.17729 0.00005 -0.00001 -0.00003 175 2PZ -0.00003 0.00001 0.03845 -0.15602 -0.01713 176 3S 0.00094 -0.00008 -0.97396 0.82040 0.86588 177 3PX 0.00115 -0.00003 0.03281 0.54402 -0.39820 178 3PY 0.16795 -0.13918 -0.00001 -0.00003 0.00005 179 3PZ -0.00114 0.00006 0.15116 -0.47354 0.46216 180 4XX 0.00081 -0.00002 -0.04337 0.31220 -0.24926 181 4YY -0.00096 0.00001 0.15805 -0.06859 -0.06595 182 4ZZ 0.00015 -0.00001 -0.12892 -0.19931 0.34014 183 4XY -0.39454 0.32133 0.00004 -0.00002 -0.00006 184 4XZ -0.00016 -0.00003 0.11003 -0.11674 -0.35836 185 4YZ -0.41394 0.29939 0.00003 -0.00003 0.00001 186 22 H 1S -0.00105 0.00004 0.16958 -0.50497 0.10678 187 2S -0.00053 0.00001 0.13289 -0.24570 0.04502 188 23 H 1S 0.00012 -0.00004 0.21912 0.19782 -0.60093 189 2S 0.00042 -0.00001 0.00904 0.03179 -0.13658 146 147 148 149 150 V V V V V Eigenvalues -- 2.08890 2.12024 2.14082 2.16020 2.23012 1 1 C 1S -0.02420 -0.00767 0.00693 0.00305 0.00496 2 2S -0.50749 -0.37215 -0.10818 0.03797 -0.03591 3 2PX -0.05221 -0.14156 -0.00784 0.00349 0.00814 4 2PY -0.16457 -0.05265 -0.06213 0.02747 -0.07306 5 2PZ -0.06286 -0.11547 -0.02156 0.00764 0.03322 6 3S 0.61378 0.94816 -0.34896 -0.08722 0.28736 7 3PX 0.36124 0.37275 -0.04485 -0.05099 -0.09291 8 3PY 0.22683 0.32684 0.19205 -0.08943 0.22227 9 3PZ 0.36945 0.32226 -0.14529 0.00205 0.13498 10 4XX -0.07828 -0.04204 0.05225 -0.01353 -0.09954 11 4YY 0.24072 -0.11403 0.18205 -0.03691 -0.03308 12 4ZZ -0.22866 0.11384 -0.25454 0.06715 0.18381 13 4XY -0.17205 -0.08366 -0.04906 -0.05175 -0.09622 14 4XZ 0.21386 0.18808 -0.15475 0.01417 -0.06074 15 4YZ -0.07716 0.08041 0.00154 -0.06112 0.18878 16 2 C 1S -0.00632 0.00566 -0.00621 0.00599 -0.00036 17 2S -0.02713 0.18578 0.02880 -0.13026 0.16851 18 2PX 0.11310 0.10395 0.02679 -0.00505 -0.01197 19 2PY 0.01551 -0.04339 0.03279 -0.07841 0.03847 20 2PZ 0.21728 0.01084 0.02862 -0.00450 0.02002 21 3S -0.13389 -0.69401 0.20340 -0.00856 -0.26062 22 3PX 0.16396 -0.42059 -0.44381 0.05217 0.04417 23 3PY -0.18483 -0.14832 0.35676 0.25360 -0.29810 24 3PZ -0.09344 0.06948 0.07507 -0.06427 -0.18477 25 4XX 0.19720 -0.22896 0.08152 0.02946 -0.14378 26 4YY -0.02413 0.09727 -0.17595 0.06591 0.14418 27 4ZZ -0.20288 0.06133 0.12665 -0.07179 -0.00864 28 4XY 0.04153 -0.27312 -0.16200 0.11532 0.07000 29 4XZ 0.10177 0.19426 -0.08325 0.06193 -0.02305 30 4YZ -0.09037 -0.06865 0.09298 -0.05996 -0.00264 31 3 C 1S -0.00634 -0.00564 -0.00624 0.00599 0.00036 32 2S -0.02754 -0.18560 0.02826 -0.13033 -0.16852 33 2PX 0.11303 -0.10392 0.02678 -0.00507 0.01194 34 2PY -0.01539 -0.04340 -0.03268 0.07842 0.03850 35 2PZ 0.21723 -0.01088 0.02860 -0.00453 -0.02007 36 3S -0.13283 0.69324 0.20506 -0.00832 0.26050 37 3PX 0.16408 0.42040 -0.44417 0.05220 -0.04400 38 3PY 0.18431 -0.14816 -0.35807 -0.25370 -0.29803 39 3PZ -0.09361 -0.06933 0.07517 -0.06429 0.18478 40 4XX 0.19730 0.22889 0.08154 0.02946 0.14378 41 4YY -0.02408 -0.09734 -0.17619 0.06594 -0.14405 42 4ZZ -0.20299 -0.06118 0.12684 -0.07181 0.00852 43 4XY -0.04158 -0.27304 0.16230 -0.11535 0.06995 44 4XZ 0.10174 -0.19419 -0.08323 0.06191 0.02308 45 4YZ 0.09038 -0.06869 -0.09288 0.05992 -0.00260 46 4 C 1S -0.02419 0.00766 0.00694 0.00305 -0.00496 47 2S -0.50737 0.37211 -0.10813 0.03800 0.03606 48 2PX -0.05222 0.14157 -0.00797 0.00351 -0.00809 49 2PY 0.16457 -0.05259 0.06210 -0.02746 -0.07313 50 2PZ -0.06287 0.11547 -0.02162 0.00766 -0.03318 51 3S 0.61282 -0.94791 -0.35081 -0.08737 -0.28732 52 3PX 0.36089 -0.37271 -0.04533 -0.05115 0.09284 53 3PY -0.22652 0.32678 -0.19150 0.08940 0.22240 54 3PZ 0.36911 -0.32225 -0.14605 0.00195 -0.13504 55 4XX -0.07834 0.04201 0.05236 -0.01361 0.09961 56 4YY 0.24080 0.11405 0.18199 -0.03687 0.03297 57 4ZZ -0.22867 -0.11385 -0.25468 0.06719 -0.18376 58 4XY 0.17196 -0.08373 0.04911 0.05173 -0.09621 59 4XZ 0.21382 -0.18804 -0.15468 0.01415 0.06074 60 4YZ 0.07714 0.08035 -0.00163 0.06113 0.18873 61 5 H 1S 0.09192 -0.09762 0.14132 0.02326 -0.04710 62 2S 0.12203 0.14750 -0.03578 -0.01535 0.05365 63 6 H 1S 0.09189 0.09758 0.14127 0.02323 0.04704 64 2S 0.12193 -0.14749 -0.03604 -0.01537 -0.05368 65 7 C 1S 0.00260 -0.00051 0.00370 0.02931 -0.00926 66 2S 0.02967 -0.33176 0.22713 0.49899 -0.01177 67 2PX -0.07171 0.14981 -0.01852 0.01355 0.02889 68 2PY -0.00541 -0.00770 0.11565 0.20719 0.07006 69 2PZ -0.04595 -0.02245 0.03371 0.07225 0.00188 70 3S -0.18180 1.23182 -0.07098 -0.52657 0.67277 71 3PX 0.23756 -0.15647 -0.08336 -0.35563 0.19307 72 3PY 0.15447 0.12900 -0.30697 -0.47170 0.42165 73 3PZ 0.20176 0.63352 -0.20158 -0.40944 0.26782 74 4XX 0.01391 0.06113 0.04925 -0.15265 -0.09902 75 4YY -0.04354 -0.01538 -0.10318 -0.22269 0.06336 76 4ZZ 0.02232 0.09782 0.03660 0.42237 0.03411 77 4XY -0.05156 0.05825 0.05421 0.03063 0.19497 78 4XZ 0.02495 -0.41789 -0.01224 -0.16809 0.07745 79 4YZ -0.04534 -0.00708 0.01937 0.00821 -0.34122 80 8 H 1S 0.09721 0.04064 -0.07797 -0.13454 0.14457 81 2S 0.15455 0.04296 -0.09108 -0.18508 0.08769 82 9 C 1S 0.00262 0.00049 0.00372 0.02931 0.00926 83 2S 0.03004 0.33163 0.22731 0.49902 0.01167 84 2PX -0.07179 -0.14977 -0.01853 0.01351 -0.02889 85 2PY 0.00542 -0.00772 -0.11563 -0.20717 0.07009 86 2PZ -0.04592 0.02247 0.03373 0.07228 -0.00191 87 3S -0.18336 -1.23130 -0.07233 -0.52671 -0.67273 88 3PX 0.23758 0.15638 -0.08342 -0.35558 -0.19307 89 3PY -0.15401 0.12909 0.30760 0.47158 0.42151 90 3PZ 0.20120 -0.63347 -0.20208 -0.40954 -0.26786 91 4XX 0.01383 -0.06101 0.04925 -0.15265 0.09903 92 4YY -0.04353 0.01534 -0.10320 -0.22269 -0.06343 93 4ZZ 0.02233 -0.09790 0.03661 0.42235 -0.03403 94 4XY 0.05162 0.05827 -0.05420 -0.03063 0.19497 95 4XZ 0.02506 0.41780 -0.01217 -0.16800 -0.07749 96 4YZ 0.04531 -0.00706 -0.01940 -0.00811 -0.34121 97 10 H 1S 0.09718 -0.04064 -0.07803 -0.13452 -0.14455 98 2S 0.15445 -0.04307 -0.09122 -0.18505 -0.08769 99 11 H 1S 0.01161 0.04471 0.16810 0.02310 0.12659 100 2S -0.10627 -0.06172 0.15028 0.08956 0.03821 101 12 H 1S 0.01163 -0.04465 0.16786 0.02313 -0.12666 102 2S -0.10635 0.06177 0.15002 0.08954 -0.03820 103 13 C 1S -0.00784 -0.01015 0.01554 -0.01200 0.00443 104 2S 0.42775 -0.26093 -0.19533 -0.04672 0.11283 105 2PX -0.01442 0.00897 0.02600 -0.02388 0.03454 106 2PY -0.12060 0.03427 0.08261 -0.03313 -0.02767 107 2PZ -0.09779 0.05371 0.09494 0.00021 -0.00955 108 3S -0.16597 0.44342 -0.12668 0.24011 -0.51270 109 3PX 0.06191 -0.09136 0.57247 -0.00740 -0.04662 110 3PY 0.21693 -0.15926 -0.09721 0.15053 0.11282 111 3PZ 0.33238 -0.00027 -0.17847 0.01204 0.03818 112 4XX 0.41127 0.14018 0.15277 0.01579 -0.12118 113 4YY -0.21631 -0.07207 0.17035 -0.06563 0.01468 114 4ZZ -0.24214 -0.03001 -0.24558 0.02983 0.07160 115 4XY 0.00441 -0.13823 0.42641 -0.10238 0.10165 116 4XZ 0.03461 0.05560 0.17074 -0.01756 0.12129 117 4YZ 0.15236 0.13879 -0.07768 -0.04711 -0.00662 118 14 H 1S -0.21126 -0.04519 -0.40546 0.05420 0.05611 119 2S -0.06025 -0.05266 0.02621 -0.15347 0.00841 120 15 H 1S -0.10247 -0.12154 0.36359 -0.08150 0.12638 121 2S -0.02395 0.01788 0.17099 -0.01674 -0.05206 122 16 C 1S -0.00782 0.01015 0.01554 -0.01200 -0.00444 123 2S 0.42801 0.26071 -0.19535 -0.04667 -0.11283 124 2PX -0.01442 -0.00897 0.02597 -0.02387 -0.03455 125 2PY 0.12057 0.03419 -0.08264 0.03312 -0.02767 126 2PZ -0.09788 -0.05367 0.09485 0.00018 0.00952 127 3S -0.16640 -0.44320 -0.12576 0.24005 0.51285 128 3PX 0.06208 0.09150 0.57234 -0.00751 0.04651 129 3PY -0.21706 -0.15915 0.09740 -0.15049 0.11277 130 3PZ 0.33246 0.00006 -0.17820 0.01207 -0.03821 131 4XX 0.41130 -0.14032 0.15280 0.01579 0.12120 132 4YY -0.21639 0.07224 0.17038 -0.06562 -0.01472 133 4ZZ -0.24209 0.03001 -0.24562 0.02983 -0.07161 134 4XY -0.00436 -0.13831 -0.42619 0.10225 0.10172 135 4XZ 0.03476 -0.05555 0.17105 -0.01761 -0.12120 136 4YZ -0.15239 0.13881 0.07741 0.04712 -0.00659 137 17 H 1S -0.21130 0.04519 -0.40551 0.05419 -0.05605 138 2S -0.06027 0.05264 0.02612 -0.15336 -0.00846 139 18 H 1S -0.10240 0.12167 0.36349 -0.08151 -0.12641 140 2S -0.02388 -0.01782 0.17090 -0.01676 0.05202 141 19 O 1S 0.00837 0.00358 -0.00121 0.01026 -0.00638 142 2S 0.02706 -0.40721 -0.09760 -0.16436 -0.09723 143 2PX 0.02101 0.12335 0.01853 -0.10023 0.04291 144 2PY -0.00423 0.11674 0.03758 0.13014 0.01729 145 2PZ 0.04383 0.05927 -0.05920 -0.07369 -0.06362 146 3S -0.25937 0.82583 0.30550 0.11091 0.36355 147 3PX 0.03695 -0.33793 -0.15694 -0.05116 -0.24582 148 3PY 0.11348 -0.20459 -0.14645 -0.09945 -0.13453 149 3PZ -0.12573 -0.09393 0.17307 -0.12511 0.17421 150 4XX 0.13466 -0.00353 -0.09121 -0.21683 -0.11198 151 4YY 0.02518 -0.08759 -0.06109 0.01732 -0.00475 152 4ZZ -0.12156 -0.04408 0.11953 0.19803 0.08560 153 4XY -0.09784 -0.02204 0.15997 -0.00513 0.29767 154 4XZ 0.04813 0.06930 -0.03876 0.05674 -0.05783 155 4YZ 0.09327 -0.01361 -0.10205 -0.01140 -0.24721 156 20 O 1S 0.00837 -0.00358 -0.00121 0.01026 0.00638 157 2S 0.02729 0.40728 -0.09749 -0.16428 0.09723 158 2PX 0.02096 -0.12333 0.01852 -0.10027 -0.04292 159 2PY 0.00427 0.11675 -0.03756 -0.13015 0.01731 160 2PZ 0.04383 -0.05934 -0.05918 -0.07369 0.06363 161 3S -0.26005 -0.82595 0.30512 0.11076 -0.36353 162 3PX 0.03720 0.33793 -0.15682 -0.05107 0.24586 163 3PY -0.11363 -0.20454 0.14633 0.09940 -0.13456 164 3PZ -0.12568 0.09417 0.17302 -0.12511 -0.17423 165 4XX 0.13465 0.00350 -0.09122 -0.21681 0.11201 166 4YY 0.02521 0.08759 -0.06106 0.01734 0.00469 167 4ZZ -0.12150 0.04415 0.11954 0.19802 -0.08558 168 4XY 0.09782 -0.02214 -0.15992 0.00516 0.29772 169 4XZ 0.04815 -0.06935 -0.03870 0.05672 0.05780 170 4YZ -0.09330 -0.01357 0.10207 0.01143 -0.24725 171 21 C 1S 0.00181 0.00000 -0.00352 -0.02379 0.00000 172 2S -0.06292 0.00008 0.11884 -0.54521 -0.00001 173 2PX 0.01955 -0.00002 -0.08058 0.08811 0.00001 174 2PY -0.00002 -0.09742 -0.00002 0.00000 -0.02688 175 2PZ 0.00598 -0.00001 -0.03117 0.05959 0.00001 176 3S 0.19880 -0.00013 -0.19487 0.89120 -0.00003 177 3PX -0.36930 0.00025 0.56825 -0.79442 -0.00006 178 3PY 0.00003 0.07224 -0.00004 -0.00004 -0.03456 179 3PZ 0.29278 -0.00013 -0.40696 -0.46858 0.00006 180 4XX -0.07064 0.00008 0.01229 -0.37011 0.00001 181 4YY 0.05358 -0.00006 0.04675 0.32820 -0.00008 182 4ZZ 0.04972 -0.00003 -0.10221 0.04603 0.00007 183 4XY 0.00000 -0.05181 0.00004 0.00008 0.49485 184 4XZ -0.07266 -0.00002 0.17994 0.59073 -0.00007 185 4YZ -0.00002 -0.11397 -0.00004 -0.00004 -0.43031 186 22 H 1S 0.11012 -0.00010 -0.08759 0.37356 0.00001 187 2S 0.14948 -0.00008 -0.26593 0.05193 0.00004 188 23 H 1S -0.18789 0.00009 0.31878 0.05108 -0.00004 189 2S -0.11895 0.00006 0.06771 0.04138 0.00001 151 152 153 154 155 V V V V V Eigenvalues -- 2.25488 2.26203 2.27990 2.29193 2.30961 1 1 C 1S 0.00534 -0.02238 0.00026 0.01260 0.02770 2 2S 0.29629 -0.28916 -0.03797 0.17022 0.54297 3 2PX 0.06239 0.02100 -0.01855 -0.03324 0.11272 4 2PY 0.06915 0.02397 -0.03767 -0.04659 -0.05141 5 2PZ 0.07946 -0.02834 0.01443 0.04479 0.11652 6 3S -0.32454 3.02047 -0.05386 -1.29022 -2.44989 7 3PX -0.23294 0.87962 -0.07275 -0.80740 -1.07103 8 3PY -0.03598 1.01083 0.01007 -0.62393 -0.85822 9 3PZ -0.03779 1.37633 -0.03875 -0.43920 -0.91781 10 4XX -0.14055 -0.20802 -0.13599 -0.32785 -0.16301 11 4YY -0.15654 0.06673 0.10497 -0.06418 0.03708 12 4ZZ 0.28925 0.20368 0.00995 0.34044 0.12964 13 4XY 0.02786 0.01986 0.03286 -0.34214 -0.02163 14 4XZ -0.10424 0.02017 -0.02595 -0.00216 -0.17952 15 4YZ -0.08139 -0.06050 -0.05738 0.30651 0.22876 16 2 C 1S -0.00561 0.03001 -0.00758 -0.00581 -0.01774 17 2S -0.15879 0.63342 -0.02558 -0.14973 -0.21028 18 2PX -0.02935 0.06881 0.00078 -0.06024 -0.14264 19 2PY -0.01447 0.11305 0.00628 0.00791 0.01619 20 2PZ -0.04412 0.04549 -0.00849 -0.01429 -0.14957 21 3S 0.43938 -2.75548 0.11648 1.10649 1.60862 22 3PX 0.19190 0.53747 0.00394 0.18814 0.05134 23 3PY -0.15302 -1.82986 0.18152 0.50846 0.87149 24 3PZ -0.23909 -0.43072 -0.01550 -0.01492 0.25079 25 4XX -0.18970 -0.06232 -0.12253 -0.13273 -0.09719 26 4YY 0.33455 0.21249 -0.07666 0.03797 0.09351 27 4ZZ -0.11969 -0.24641 0.19518 0.14498 0.08929 28 4XY 0.27565 0.29455 -0.03572 0.05691 0.13909 29 4XZ 0.10734 0.20840 -0.09801 -0.04926 -0.20252 30 4YZ -0.11960 -0.14947 -0.08352 -0.22456 0.12014 31 3 C 1S -0.00559 -0.02999 -0.00758 0.00581 0.01776 32 2S -0.15830 -0.63346 -0.02572 0.14966 0.21052 33 2PX -0.02932 -0.06888 0.00084 0.06023 0.14277 34 2PY 0.01440 0.11311 -0.00623 0.00792 0.01615 35 2PZ -0.04412 -0.04556 -0.00838 0.01426 0.14964 36 3S 0.43686 2.75512 0.11671 -1.10641 -1.60971 37 3PX 0.19232 -0.53677 0.00363 -0.18814 -0.05108 38 3PY 0.15450 -1.82932 -0.18180 0.50857 0.87229 39 3PZ -0.23972 0.43081 -0.01534 0.01476 -0.25106 40 4XX -0.18970 0.06235 -0.12248 0.13255 0.09626 41 4YY 0.33468 -0.21203 -0.07677 -0.03793 -0.09342 42 4ZZ -0.11990 0.24592 0.19522 -0.14481 -0.08847 43 4XY -0.27594 0.29416 0.03596 0.05685 0.13908 44 4XZ 0.10751 -0.20821 -0.09791 0.04926 0.20203 45 4YZ 0.11987 -0.14943 0.08350 -0.22443 0.12091 46 4 C 1S 0.00533 0.02238 0.00025 -0.01260 -0.02774 47 2S 0.29596 0.28966 -0.03825 -0.17020 -0.54353 48 2PX 0.06237 -0.02087 -0.01867 0.03324 -0.11282 49 2PY -0.06908 0.02380 0.03763 -0.04657 -0.05106 50 2PZ 0.07942 0.02844 0.01433 -0.04476 -0.11640 51 3S -0.32219 -3.02040 -0.05347 1.29023 2.45113 52 3PX -0.23233 -0.87984 -0.07234 0.80746 1.07149 53 3PY 0.03524 1.01077 -0.01028 -0.62377 -0.85818 54 3PZ -0.03663 -1.37645 -0.03864 0.43933 0.91858 55 4XX -0.14082 0.20823 -0.13574 0.32775 0.16194 56 4YY -0.15659 -0.06717 0.10493 0.06418 -0.03646 57 4ZZ 0.28960 -0.20343 0.00972 -0.34036 -0.12932 58 4XY -0.02780 0.01991 -0.03285 -0.34213 -0.02170 59 4XZ -0.10417 -0.02013 -0.02585 0.00216 0.17981 60 4YZ 0.08142 -0.06057 0.05743 0.30650 0.22915 61 5 H 1S 0.03567 0.08589 0.01516 -0.16550 -0.11649 62 2S -0.05453 0.44745 -0.03309 -0.25763 -0.33513 63 6 H 1S 0.03567 -0.08598 0.01522 0.16548 0.11645 64 2S -0.05420 -0.44748 -0.03301 0.25765 0.33529 65 7 C 1S 0.00917 -0.00587 0.01449 -0.00438 0.03589 66 2S 0.06257 -0.06737 0.41299 -0.33285 0.81749 67 2PX 0.03248 0.02029 0.01624 -0.05085 0.11570 68 2PY -0.01077 -0.02205 0.15946 0.00246 -0.05858 69 2PZ 0.00216 0.04074 0.03547 -0.10884 0.22818 70 3S -0.24827 0.58167 -0.42906 0.88626 -3.33650 71 3PX -0.02459 -0.12298 -0.08130 0.32871 -0.96824 72 3PY 0.10530 0.24403 -0.23435 0.65635 -1.54190 73 3PZ -0.16592 0.03441 -0.40286 0.37851 -1.83924 74 4XX 0.08594 0.02575 0.32999 0.17203 -0.14976 75 4YY 0.02631 -0.01451 -0.20865 -0.01940 -0.02517 76 4ZZ -0.10186 0.01310 -0.14995 -0.10850 0.07819 77 4XY -0.03436 -0.03352 -0.04766 -0.01943 -0.00133 78 4XZ 0.00414 -0.14636 -0.16201 0.20576 -0.20427 79 4YZ 0.08959 0.07226 0.14667 0.02118 0.06598 80 8 H 1S -0.00905 -0.01744 -0.00122 0.06387 -0.22740 81 2S -0.01745 -0.05168 -0.15369 0.23155 -0.60869 82 9 C 1S 0.00916 0.00587 0.01447 0.00439 -0.03591 83 2S 0.06247 0.06721 0.41244 0.33293 -0.81803 84 2PX 0.03245 -0.02026 0.01617 0.05087 -0.11571 85 2PY 0.01080 -0.02196 -0.15951 0.00245 -0.05840 86 2PZ 0.00216 -0.04075 0.03534 0.10886 -0.22820 87 3S -0.24750 -0.58173 -0.42704 -0.88637 3.33711 88 3PX -0.02449 0.12291 -0.08073 -0.32875 0.96853 89 3PY -0.10576 0.24373 0.23345 0.65635 -1.54192 90 3PZ -0.16566 -0.03441 -0.40175 -0.37878 1.84013 91 4XX 0.08594 -0.02577 0.33007 -0.17205 0.14929 92 4YY 0.02626 0.01463 -0.20867 0.01941 0.02546 93 4ZZ -0.10180 -0.01316 -0.14996 0.10851 -0.07796 94 4XY 0.03440 -0.03345 0.04764 -0.01948 -0.00134 95 4XZ 0.00415 0.14632 -0.16184 -0.20572 0.20457 96 4YZ -0.08964 0.07222 -0.14665 0.02117 0.06619 97 10 H 1S -0.00902 0.01747 -0.00111 -0.06391 0.22742 98 2S -0.01739 0.05173 -0.15332 -0.23162 0.60894 99 11 H 1S -0.24486 0.21656 0.06748 -0.00611 0.01337 100 2S -0.10047 0.41321 0.06037 -0.08691 -0.18104 101 12 H 1S -0.24472 -0.21690 0.06739 0.00606 -0.01334 102 2S -0.10014 -0.41336 0.06030 0.08683 0.18070 103 13 C 1S -0.00905 0.04517 -0.00306 -0.00477 0.00359 104 2S -0.01615 0.23778 -0.13663 -0.32451 0.39008 105 2PX 0.04406 0.02993 -0.02810 -0.03933 0.02854 106 2PY 0.02301 0.00251 -0.01278 0.05411 -0.02521 107 2PZ -0.00969 0.12393 0.05871 0.04406 -0.13819 108 3S 0.07923 -2.46479 0.15365 0.95036 -0.09805 109 3PX -0.00349 0.42871 0.12919 0.40327 -0.46799 110 3PY -0.03218 0.59314 0.02675 -0.00677 0.10956 111 3PZ -0.13647 0.41300 -0.03958 -0.34856 -0.10716 112 4XX 0.18305 -0.12506 -0.03192 0.22146 -0.14626 113 4YY -0.02467 -0.09677 -0.04746 -0.13084 0.09695 114 4ZZ -0.18526 0.22750 0.11100 -0.00531 -0.02669 115 4XY 0.12599 0.41822 0.00504 -0.10459 -0.03521 116 4XZ 0.45752 -0.18526 -0.21458 0.01867 0.21793 117 4YZ -0.10118 -0.11242 0.04536 -0.03134 0.12421 118 14 H 1S -0.26129 0.06708 0.05964 -0.20444 0.07140 119 2S 0.12499 -0.01801 -0.17059 -0.13572 0.21299 120 15 H 1S 0.26811 0.19088 -0.11766 -0.03157 0.08329 121 2S -0.02698 0.06599 0.08275 0.08549 -0.11624 122 16 C 1S -0.00899 -0.04519 -0.00309 0.00477 -0.00360 123 2S -0.01598 -0.23779 -0.13699 0.32457 -0.38948 124 2PX 0.04411 -0.02993 -0.02812 0.03935 -0.02856 125 2PY -0.02306 0.00240 0.01280 0.05412 -0.02500 126 2PZ -0.00956 -0.12406 0.05873 -0.04406 0.13811 127 3S 0.07687 2.46528 0.15495 -0.95035 0.09779 128 3PX -0.00289 -0.42896 0.12911 -0.40324 0.46800 129 3PY 0.03152 0.59303 -0.02630 -0.00668 0.10955 130 3PZ -0.13576 -0.41335 -0.03987 0.34841 0.10710 131 4XX 0.18302 0.12503 -0.03178 -0.22134 0.14636 132 4YY -0.02480 0.09673 -0.04745 0.13075 -0.09740 133 4ZZ -0.18506 -0.22750 0.11089 0.00525 0.02686 134 4XY -0.12641 0.41851 -0.00493 -0.10468 -0.03558 135 4XZ 0.45754 0.18571 -0.21457 -0.01853 -0.21793 136 4YZ 0.10126 -0.11230 -0.04531 -0.03132 0.12402 137 17 H 1S -0.26141 -0.06707 0.05958 0.20428 -0.07162 138 2S 0.12489 0.01807 -0.17054 0.13579 -0.21276 139 18 H 1S 0.26831 -0.19080 -0.11774 0.03171 -0.08330 140 2S -0.02702 -0.06612 0.08280 -0.08546 0.11641 141 19 O 1S -0.00068 0.00381 0.01180 -0.01386 0.02468 142 2S -0.02153 -0.11113 -0.11459 0.16136 0.08551 143 2PX -0.01404 0.03723 0.00231 -0.11127 0.07198 144 2PY 0.00735 0.03273 0.05185 -0.05841 0.06707 145 2PZ 0.00968 0.02408 -0.05033 -0.03608 0.09272 146 3S 0.11249 0.14869 0.07774 0.08814 -1.26691 147 3PX -0.04678 -0.03950 -0.20888 0.15677 0.32697 148 3PY 0.01695 -0.08059 0.02036 -0.01631 0.15840 149 3PZ -0.04914 -0.03906 0.01842 -0.01349 -0.02192 150 4XX 0.15564 0.05813 0.44488 -0.02999 0.07571 151 4YY -0.03044 -0.00522 -0.04905 0.04240 0.07279 152 4ZZ -0.13753 -0.06479 -0.35879 -0.02552 -0.06356 153 4XY -0.02975 -0.06701 -0.10014 -0.11044 -0.04002 154 4XZ -0.03540 0.02324 -0.13959 -0.11866 0.32525 155 4YZ -0.01276 0.07514 0.01335 0.13117 0.08713 156 20 O 1S -0.00069 -0.00382 0.01179 0.01386 -0.02469 157 2S -0.02157 0.11117 -0.11458 -0.16135 -0.08523 158 2PX -0.01405 -0.03729 0.00225 0.11126 -0.07197 159 2PY -0.00735 0.03274 -0.05179 -0.05841 0.06713 160 2PZ 0.00966 -0.02405 -0.05037 0.03608 -0.09266 161 3S 0.11274 -0.14865 0.07845 -0.08815 1.26645 162 3PX -0.04681 0.03963 -0.20907 -0.15678 -0.32668 163 3PY -0.01687 -0.08061 -0.02032 -0.01632 0.15833 164 3PZ -0.04912 0.03891 0.01839 0.01347 0.02195 165 4XX 0.15567 -0.05811 0.44485 0.02997 -0.07637 166 4YY -0.03044 0.00527 -0.04911 -0.04237 -0.07275 167 4ZZ -0.13759 0.06467 -0.35875 0.02553 0.06418 168 4XY 0.02974 -0.06692 0.10010 -0.11045 -0.04037 169 4XZ -0.03545 -0.02318 -0.13982 0.11867 -0.32507 170 4YZ 0.01273 0.07510 -0.01336 0.13118 0.08730 171 21 C 1S -0.00306 0.00000 -0.01733 0.00000 0.00001 172 2S -0.02637 -0.00004 -0.22519 -0.00001 0.00026 173 2PX -0.01467 0.00003 -0.00265 -0.00001 -0.00005 174 2PY 0.00001 -0.02985 -0.00002 0.02849 0.00326 175 2PZ -0.00714 0.00002 -0.00542 -0.00001 -0.00002 176 3S 0.14815 0.00001 0.59237 0.00008 -0.00042 177 3PX -0.09931 -0.00016 -0.38696 -0.00002 0.00038 178 3PY 0.00001 0.00449 -0.00002 -0.05828 0.00060 179 3PZ 0.03676 0.00013 -0.23914 -0.00003 0.00006 180 4XX 0.05837 0.00003 0.22076 -0.00001 -0.00027 181 4YY 0.02482 0.00001 0.17277 0.00004 -0.00014 182 4ZZ -0.08589 -0.00003 -0.39350 -0.00003 0.00037 183 4XY 0.00002 -0.12314 -0.00001 -0.12015 -0.18049 184 4XZ 0.07835 -0.00003 0.33382 0.00004 -0.00017 185 4YZ -0.00004 0.11207 -0.00003 0.20552 0.11507 186 22 H 1S 0.00467 0.00002 -0.01863 0.00000 0.00005 187 2S 0.02717 0.00008 0.07717 -0.00001 -0.00015 188 23 H 1S 0.04252 -0.00005 0.21634 0.00001 -0.00018 189 2S -0.10819 -0.00005 -0.07881 -0.00001 0.00013 156 157 158 159 160 V V V V V Eigenvalues -- 2.31855 2.37117 2.40151 2.43436 2.44809 1 1 C 1S 0.01661 -0.00558 -0.00278 0.03280 0.01161 2 2S 0.20447 -0.04850 -0.02197 0.20605 0.07423 3 2PX 0.04278 0.07419 -0.03291 0.12601 0.00413 4 2PY 0.14725 -0.04616 0.07462 -0.16079 -0.02599 5 2PZ -0.05267 0.04205 -0.00969 0.08321 0.00893 6 3S -0.49092 1.15372 0.53332 0.60714 -0.43370 7 3PX -0.11096 0.29325 0.32166 0.39696 -0.15582 8 3PY -0.08785 0.70958 0.16981 -0.16619 0.10213 9 3PZ -0.24679 0.28096 0.36034 0.42501 -0.10956 10 4XX 0.43952 0.02160 0.22369 0.14457 -0.07985 11 4YY -0.22118 0.03271 0.03910 -0.25374 0.08797 12 4ZZ -0.16250 0.01992 -0.27726 0.13187 -0.01200 13 4XY -0.06913 0.17701 -0.44796 0.15922 -0.02554 14 4XZ -0.12311 -0.08330 -0.11306 -0.29182 -0.14934 15 4YZ 0.15392 0.04237 0.19938 -0.12949 -0.07032 16 2 C 1S -0.01287 0.00981 -0.01344 0.05973 -0.02215 17 2S -0.11754 0.49842 0.39354 1.20392 -0.07076 18 2PX -0.04385 0.06015 0.08592 -0.02548 0.00557 19 2PY -0.03143 0.14164 0.11429 0.20218 0.03028 20 2PZ -0.01836 0.05725 0.20364 -0.13382 0.04874 21 3S 0.57391 -0.59690 -0.55215 -3.64869 0.75096 22 3PX -0.12470 -0.09678 -0.11133 -0.00961 -0.11027 23 3PY 0.33508 -0.76946 -0.42861 -1.91378 0.19335 24 3PZ 0.10595 0.00661 0.15129 -0.47525 0.09139 25 4XX 0.39074 -0.17610 0.12077 -0.05108 -0.25147 26 4YY -0.00074 0.20290 -0.13995 -0.05761 0.21186 27 4ZZ -0.38173 -0.08515 -0.12889 -0.08235 0.04057 28 4XY -0.03361 0.06818 -0.11106 -0.02367 -0.08593 29 4XZ 0.19083 0.00706 0.08916 -0.23931 0.05723 30 4YZ 0.31899 0.21509 0.07677 -0.14083 0.09935 31 3 C 1S -0.01279 -0.00979 0.01347 -0.05952 -0.02221 32 2S -0.11654 -0.49822 -0.39332 -1.20338 -0.07219 33 2PX -0.04348 -0.06018 -0.08597 0.02544 0.00562 34 2PY 0.03139 0.14162 0.11423 0.20250 -0.03002 35 2PZ -0.01806 -0.05728 -0.20372 0.13346 0.04884 36 3S 0.56766 0.59609 0.55130 3.64258 0.75513 37 3PX -0.12453 0.09679 0.11126 0.01038 -0.11020 38 3PY -0.33145 -0.76931 -0.42851 -1.91229 -0.19558 39 3PZ 0.10499 -0.00650 -0.15129 0.47509 0.09190 40 4XX 0.39093 0.17612 -0.12078 0.05261 -0.25147 41 4YY -0.00085 -0.20290 0.13972 0.05622 0.21192 42 4ZZ -0.38205 0.08511 0.12913 0.08235 0.04077 43 4XY 0.03385 0.06829 -0.11108 -0.02437 0.08578 44 4XZ 0.19135 -0.00711 -0.08931 0.23876 0.05744 45 4YZ -0.31869 0.21513 0.07695 -0.14005 -0.09950 46 4 C 1S 0.01653 0.00557 0.00278 -0.03288 0.01156 47 2S 0.20296 0.04844 0.02190 -0.20620 0.07403 48 2PX 0.04261 -0.07418 0.03286 -0.12591 0.00401 49 2PY -0.14733 -0.04617 0.07464 -0.16097 0.02581 50 2PZ -0.05292 -0.04206 0.00968 -0.08313 0.00885 51 3S -0.48272 -1.15344 -0.53303 -0.60420 -0.43436 52 3PX -0.10763 -0.29324 -0.32163 -0.39595 -0.15635 53 3PY 0.08486 0.70952 0.16975 -0.16544 -0.10235 54 3PZ -0.24370 -0.28096 -0.36031 -0.42428 -0.11016 55 4XX 0.43985 -0.02162 -0.22370 -0.14420 -0.08013 56 4YY -0.22127 -0.03267 -0.03912 0.25314 0.08831 57 4ZZ -0.16265 -0.01996 0.27725 -0.13167 -0.01211 58 4XY 0.06885 0.17701 -0.44809 0.15905 0.02555 59 4XZ -0.12271 0.08334 0.11320 0.29298 -0.14896 60 4YZ -0.15314 0.04233 0.19940 -0.12990 0.07021 61 5 H 1S 0.02343 0.00508 0.18316 0.13528 0.11067 62 2S -0.04966 0.19340 0.09157 0.02047 -0.03304 63 6 H 1S 0.02378 -0.00514 -0.18327 -0.13607 0.11045 64 2S -0.04852 -0.19336 -0.09156 -0.02028 -0.03311 65 7 C 1S 0.00628 -0.02962 -0.01475 -0.03476 0.00272 66 2S 0.11203 -0.67444 -0.06287 -0.35724 -0.06191 67 2PX -0.00137 -0.02422 0.06266 -0.00339 -0.01801 68 2PY 0.04706 0.04965 0.03669 0.07572 0.00736 69 2PZ -0.00396 -0.14797 0.03061 -0.01439 -0.01525 70 3S -0.19142 2.73337 0.64405 1.86920 -0.01989 71 3PX -0.07715 0.45862 -0.12506 -0.26804 -0.16588 72 3PY -0.06813 1.25634 0.13853 0.59229 -0.04396 73 3PZ -0.15164 1.20171 0.05229 0.40869 0.02875 74 4XX 0.09632 0.22698 0.02320 -0.08746 -0.28049 75 4YY -0.05350 0.02310 0.04599 0.07916 0.03302 76 4ZZ -0.04815 -0.14139 -0.06393 0.03186 0.26994 77 4XY -0.01204 0.07973 0.09015 0.17190 0.04716 78 4XZ -0.07047 0.02414 -0.06041 -0.10256 0.01953 79 4YZ 0.05585 -0.06468 -0.06180 -0.15490 0.00562 80 8 H 1S -0.01197 0.15675 -0.01287 -0.00698 -0.11080 81 2S -0.03686 0.40360 -0.02577 0.00612 0.03433 82 9 C 1S 0.00618 0.02961 0.01474 0.03473 0.00277 83 2S 0.10992 0.67433 0.06277 0.35749 -0.06140 84 2PX -0.00167 0.02421 -0.06267 0.00327 -0.01801 85 2PY -0.04721 0.04966 0.03670 0.07569 -0.00728 86 2PZ -0.00452 0.14795 -0.03061 0.01446 -0.01521 87 3S -0.18253 -2.73311 -0.64379 -1.86896 -0.02234 88 3PX -0.07471 -0.45872 0.12507 0.26808 -0.16549 89 3PY 0.06396 1.25622 0.13854 0.59226 0.04475 90 3PZ -0.14681 -1.20186 -0.05223 -0.40877 0.02818 91 4XX 0.09670 -0.22699 -0.02314 0.08748 -0.28032 92 4YY -0.05346 -0.02313 -0.04600 -0.07933 0.03292 93 4ZZ -0.04831 0.14143 0.06388 -0.03190 0.26983 94 4XY 0.01202 0.07970 0.09015 0.17190 -0.04693 95 4XZ -0.07007 -0.02421 0.06038 0.10254 0.01966 96 4YZ -0.05567 -0.06461 -0.06176 -0.15495 -0.00578 97 10 H 1S -0.01134 -0.15675 0.01289 0.00700 -0.11076 98 2S -0.03529 -0.40366 0.02575 -0.00621 0.03428 99 11 H 1S -0.02999 0.21473 -0.02753 0.01759 -0.15589 100 2S 0.11481 0.17120 0.11874 0.36919 0.05472 101 12 H 1S -0.02983 -0.21463 0.02774 -0.01640 -0.15593 102 2S 0.11556 -0.17118 -0.11874 -0.36955 0.05428 103 13 C 1S 0.00906 -0.03635 -0.01019 0.08720 0.01636 104 2S -0.14212 -0.30694 -0.04540 0.54226 0.09296 105 2PX 0.00445 -0.07043 0.01123 -0.00274 0.01845 106 2PY 0.05586 -0.08806 -0.06828 0.06183 -0.01343 107 2PZ 0.02242 0.08785 0.01362 0.13735 0.05365 108 3S -0.08168 0.74599 0.00311 -4.01147 -0.50533 109 3PX -0.06822 0.12549 -0.19948 0.77293 0.06006 110 3PY -0.01943 -0.46711 0.08523 0.99695 -0.07614 111 3PZ 0.13232 -0.51257 -0.12062 1.13375 0.18741 112 4XX 0.00178 -0.41708 -0.31076 0.37298 0.09009 113 4YY 0.18390 0.17475 0.12073 -0.21798 0.05220 114 4ZZ -0.13463 0.23394 0.15827 -0.14873 -0.13855 115 4XY -0.14002 -0.32198 -0.11031 -0.11690 0.03273 116 4XZ 0.02885 -0.05780 0.08468 0.01708 -0.14645 117 4YZ -0.06179 0.28819 -0.41435 -0.14913 0.03392 118 14 H 1S 0.09820 0.23948 0.21530 0.05888 -0.02836 119 2S -0.04147 -0.08106 -0.02159 -0.20929 0.13067 120 15 H 1S -0.00834 -0.12721 0.10414 0.23216 -0.01610 121 2S -0.08662 0.28074 -0.05999 0.08826 0.01999 122 16 C 1S 0.00910 0.03634 0.01019 -0.08730 0.01626 123 2S -0.14282 0.30686 0.04530 -0.54292 0.09237 124 2PX 0.00441 0.07039 -0.01125 0.00257 0.01843 125 2PY -0.05596 -0.08808 -0.06829 0.06164 0.01350 126 2PZ 0.02285 -0.08782 -0.01362 -0.13763 0.05350 127 3S -0.08368 -0.74563 -0.00274 4.01442 -0.50081 128 3PX -0.06695 -0.12560 0.19951 -0.77287 0.05921 129 3PY 0.01925 -0.46707 0.08522 0.99647 0.07734 130 3PZ 0.13318 0.51251 0.12036 -1.13595 0.18621 131 4XX 0.00220 0.41690 0.31064 -0.37361 0.08979 132 4YY 0.18353 -0.17463 -0.12093 0.21761 0.05242 133 4ZZ -0.13448 -0.23387 -0.15794 0.14974 -0.13847 134 4XY 0.13955 -0.32188 -0.11040 -0.11687 -0.03283 135 4XZ 0.02805 0.05786 -0.08455 -0.01599 -0.14645 136 4YZ 0.06202 0.28813 -0.41437 -0.14873 -0.03423 137 17 H 1S 0.09806 -0.23929 -0.21532 -0.05903 -0.02843 138 2S -0.04193 0.08095 0.02158 0.20926 0.13083 139 18 H 1S -0.00852 0.12705 -0.10411 -0.23171 -0.01644 140 2S -0.08634 -0.28069 0.06005 -0.08810 0.01994 141 19 O 1S -0.00063 -0.01630 -0.00068 0.01017 -0.01356 142 2S -0.09044 -0.07088 -0.09541 -0.11030 -0.05394 143 2PX -0.00599 -0.05279 0.02079 0.05449 -0.04948 144 2PY 0.02237 -0.02579 0.02712 0.03273 0.00414 145 2PZ -0.01232 -0.02570 0.02204 -0.01991 0.03763 146 3S 0.17753 0.84532 0.19591 0.22116 0.34003 147 3PX -0.06549 -0.13219 -0.06451 -0.21250 0.13745 148 3PY -0.04540 -0.16212 -0.07937 -0.05642 -0.15558 149 3PZ -0.04362 -0.05411 -0.06383 0.05576 -0.23228 150 4XX 0.15042 -0.03315 0.03749 0.22028 -0.18461 151 4YY 0.01122 -0.01453 0.00468 -0.03529 0.04270 152 4ZZ -0.17892 -0.02769 -0.06718 -0.15268 0.07280 153 4XY -0.08742 -0.09228 -0.03303 -0.02679 -0.24410 154 4XZ -0.02506 -0.17212 0.04474 -0.16068 0.10048 155 4YZ 0.04786 0.10955 0.07840 0.03263 0.35412 156 20 O 1S -0.00069 0.01629 0.00067 -0.01017 -0.01358 157 2S -0.09076 0.07086 0.09544 0.11044 -0.05384 158 2PX -0.00613 0.05279 -0.02078 -0.05448 -0.04955 159 2PY -0.02224 -0.02579 0.02713 0.03278 -0.00410 160 2PZ -0.01256 0.02569 -0.02205 0.01993 0.03765 161 3S 0.18090 -0.84520 -0.19593 -0.22136 0.33981 162 3PX -0.06642 0.13224 0.06451 0.21248 0.13773 163 3PY 0.04586 -0.16203 -0.07936 -0.05659 0.15549 164 3PZ -0.04352 0.05417 0.06394 -0.05577 -0.23238 165 4XX 0.15021 0.03310 -0.03749 -0.22017 -0.18496 166 4YY 0.01100 0.01458 -0.00468 0.03518 0.04265 167 4ZZ -0.17871 0.02766 0.06716 0.15269 0.07317 168 4XY 0.08728 -0.09225 -0.03311 -0.02667 0.24409 169 4XZ -0.02593 0.17217 -0.04474 0.16066 0.10067 170 4YZ -0.04763 0.10952 0.07849 0.03244 -0.35408 171 21 C 1S -0.00229 0.00000 0.00000 -0.00001 0.00405 172 2S -0.17433 0.00002 0.00008 0.00026 -0.01199 173 2PX 0.05154 0.00001 -0.00002 -0.00011 0.03020 174 2PY 0.00002 -0.00368 -0.01965 0.01621 0.00003 175 2PZ 0.02230 0.00001 0.00000 -0.00005 -0.00131 176 3S 0.19969 -0.00016 -0.00013 -0.00010 -0.14558 177 3PX -0.24722 0.00006 0.00013 0.00026 0.04782 178 3PY -0.00001 -0.03443 0.01720 0.10847 0.00009 179 3PZ 0.02392 0.00000 -0.00004 -0.00012 0.23888 180 4XX 0.14744 0.00003 -0.00005 0.00024 0.64486 181 4YY 0.08180 0.00001 -0.00001 -0.00003 0.01966 182 4ZZ -0.19890 -0.00005 0.00005 -0.00029 -0.64603 183 4XY -0.00025 -0.06844 -0.09078 -0.15302 -0.00012 184 4XZ 0.06413 -0.00003 -0.00001 0.00005 -0.10433 185 4YZ 0.00017 0.12406 0.08204 0.03670 -0.00004 186 22 H 1S -0.02665 -0.00002 0.00001 -0.00016 -0.34741 187 2S 0.11131 0.00000 -0.00006 -0.00007 0.17197 188 23 H 1S 0.07231 0.00002 -0.00001 0.00019 0.33269 189 2S -0.08988 0.00005 0.00006 0.00002 -0.28906 161 162 163 164 165 V V V V V Eigenvalues -- 2.45144 2.48408 2.52225 2.54538 2.59890 1 1 C 1S 0.02270 -0.00317 0.00735 -0.00398 0.00819 2 2S 0.09649 0.06929 0.30707 -0.10884 0.07322 3 2PX -0.01327 0.02446 0.06994 -0.07487 -0.03991 4 2PY -0.00973 -0.00225 -0.00297 0.03041 0.07369 5 2PZ -0.00566 0.00905 0.05348 -0.03730 -0.03025 6 3S -0.79905 0.16815 -0.41280 -0.71822 -0.26706 7 3PX -0.29624 0.11890 -0.28546 -0.31735 -0.12892 8 3PY 0.16602 -0.05130 -0.02284 0.10355 -0.01867 9 3PZ -0.25838 0.17670 -0.13642 -0.37554 -0.06712 10 4XX -0.06617 -0.00703 -0.09883 -0.04647 -0.02808 11 4YY 0.12571 0.01315 0.00117 0.04095 -0.06557 12 4ZZ -0.05608 -0.02216 0.01876 0.00884 0.08418 13 4XY -0.02810 -0.08749 -0.08448 -0.05408 0.08156 14 4XZ -0.32043 0.02701 -0.11485 0.08588 -0.00733 15 4YZ -0.07932 0.10161 0.01050 -0.01102 0.03907 16 2 C 1S -0.05664 0.01409 0.02280 -0.01258 -0.00751 17 2S -0.14998 0.27707 0.29627 -0.67648 -0.02004 18 2PX -0.01067 0.03312 -0.00382 0.00822 -0.03727 19 2PY 0.07975 0.03915 0.06419 -0.15930 0.00590 20 2PZ 0.07191 0.04800 -0.08621 -0.03367 -0.02228 21 3S 1.68019 -0.51963 -0.92654 1.33117 0.15566 22 3PX -0.09767 -0.08489 -0.32155 -0.36682 -0.06646 23 3PY 0.42480 -0.12749 -0.48825 0.98429 0.15581 24 3PZ 0.16860 0.24172 -0.24970 -0.14897 -0.07556 25 4XX -0.37545 -0.05327 0.01643 0.11735 0.03211 26 4YY 0.36604 0.02812 -0.03791 -0.00361 -0.18679 27 4ZZ -0.02328 -0.01892 0.00724 0.07038 0.15734 28 4XY -0.17747 0.01734 0.06976 0.04218 0.02853 29 4XZ 0.17472 0.02671 -0.10188 0.03893 0.09887 30 4YZ 0.21324 0.08780 -0.12822 -0.10918 -0.05445 31 3 C 1S -0.05682 -0.01408 -0.02279 0.01261 -0.00751 32 2S -0.15370 -0.27702 -0.29616 0.67664 -0.01976 33 2PX -0.01056 -0.03317 0.00383 -0.00813 -0.03735 34 2PY -0.07912 0.03914 0.06422 -0.15924 -0.00600 35 2PZ 0.07234 -0.04804 0.08620 0.03369 -0.02237 36 3S 1.69148 0.51909 0.92613 -1.33235 0.15554 37 3PX -0.09734 0.08492 0.32154 0.36667 -0.06663 38 3PY -0.43070 -0.12735 -0.48816 0.98465 -0.15557 39 3PZ 0.17032 -0.24176 0.24966 0.14851 -0.07574 40 4XX -0.37536 0.05333 -0.01632 -0.11714 0.03211 41 4YY 0.36619 -0.02820 0.03785 0.00347 -0.18672 42 4ZZ -0.02290 0.01895 -0.00731 -0.07049 0.15717 43 4XY 0.17730 0.01729 0.06974 0.04209 -0.02838 44 4XZ 0.17536 -0.02673 0.10181 -0.03913 0.09892 45 4YZ -0.21383 0.08793 -0.12821 -0.10910 0.05457 46 4 C 1S 0.02258 0.00317 -0.00735 0.00396 0.00823 47 2S 0.09583 -0.06935 -0.30701 0.10868 0.07343 48 2PX -0.01361 -0.02448 -0.06990 0.07491 -0.03989 49 2PY 0.00922 -0.00226 -0.00298 0.03050 -0.07359 50 2PZ -0.00590 -0.00906 -0.05348 0.03730 -0.03024 51 3S -0.80053 -0.16792 0.41279 0.71871 -0.26843 52 3PX -0.29730 -0.11881 0.28546 0.31756 -0.12928 53 3PY -0.16658 -0.05134 -0.02278 0.10363 0.01907 54 3PZ -0.25964 -0.17658 0.13643 0.37579 -0.06745 55 4XX -0.06664 0.00702 0.09890 0.04652 -0.02791 56 4YY 0.12657 -0.01316 -0.00121 -0.04096 -0.06583 57 4ZZ -0.05653 0.02219 -0.01881 -0.00886 0.08425 58 4XY 0.02835 -0.08754 -0.08443 -0.05401 -0.08151 59 4XZ -0.31946 -0.02693 0.11491 -0.08570 -0.00761 60 4YZ 0.07889 0.10158 0.01049 -0.01102 -0.03905 61 5 H 1S 0.19066 -0.00541 0.05267 -0.03158 -0.03715 62 2S -0.08710 0.06933 -0.08891 -0.07043 -0.00634 63 6 H 1S 0.19017 0.00535 -0.05268 0.03154 -0.03704 64 2S -0.08715 -0.06929 0.08892 0.07052 -0.00650 65 7 C 1S 0.00836 0.01126 0.00394 0.01697 0.03374 66 2S -0.12597 -0.51018 0.11084 0.54570 0.01613 67 2PX 0.03147 -0.09575 0.00963 0.06935 -0.22956 68 2PY -0.02402 -0.16255 -0.01933 0.01110 0.15522 69 2PZ -0.03397 -0.09469 0.07562 0.10304 -0.09653 70 3S -0.04622 0.01803 -0.83494 -1.62254 -0.72288 71 3PX 0.02318 -0.66297 -0.75487 0.05485 -0.40317 72 3PY 0.08035 -0.40200 -0.73929 -0.67750 -0.21215 73 3PZ 0.01356 0.27179 -0.74628 -0.52679 -0.53823 74 4XX 0.10241 -0.29374 0.01519 -0.30046 -0.09032 75 4YY 0.04530 -0.23432 -0.00366 0.03079 0.09027 76 4ZZ -0.07567 0.62799 -0.04115 0.17396 0.03609 77 4XY -0.03078 -0.29752 -0.31646 0.32423 -0.04146 78 4XZ -0.03664 0.02312 -0.13628 0.14559 -0.39509 79 4YZ -0.02725 0.11527 0.23716 -0.26317 0.00600 80 8 H 1S 0.05348 -0.23430 -0.20467 -0.01254 0.01943 81 2S 0.02910 -0.00316 -0.36671 -0.13972 -0.19923 82 9 C 1S 0.00845 -0.01126 -0.00394 -0.01699 0.03374 83 2S -0.12491 0.51023 -0.11106 -0.54570 0.01603 84 2PX 0.03147 0.09576 -0.00970 -0.06934 -0.22955 85 2PY 0.02422 -0.16255 -0.01934 0.01110 -0.15525 86 2PZ -0.03395 0.09473 -0.07567 -0.10302 -0.09649 87 3S -0.05145 -0.01788 0.83502 1.62275 -0.72260 88 3PX 0.02433 0.66296 0.75478 -0.05474 -0.40346 89 3PY -0.07883 -0.40195 -0.73920 -0.67739 0.21202 90 3PZ 0.01257 -0.27174 0.74649 0.52705 -0.53840 91 4XX 0.10285 0.29379 -0.01526 0.30040 -0.09027 92 4YY 0.04510 0.23432 0.00378 -0.03090 0.09029 93 4ZZ -0.07597 -0.62805 0.04116 -0.17382 0.03603 94 4XY 0.03137 -0.29753 -0.31643 0.32418 0.04150 95 4XZ -0.03633 -0.02306 0.13624 -0.14556 -0.39515 96 4YZ 0.02664 0.11506 0.23719 -0.26319 -0.00609 97 10 H 1S 0.05357 0.23426 0.20467 0.01252 0.01938 98 2S 0.02919 0.00313 0.36675 0.13974 -0.19932 99 11 H 1S -0.32046 -0.03194 -0.05149 -0.09856 0.11048 100 2S 0.12362 0.03057 0.11491 -0.25486 0.02782 101 12 H 1S -0.32050 0.03204 0.05155 0.09869 0.11056 102 2S 0.12248 -0.03065 -0.11489 0.25480 0.02792 103 13 C 1S 0.02657 -0.01998 0.05255 0.00482 0.00354 104 2S 0.16839 -0.23778 0.42387 0.09532 -0.24083 105 2PX 0.05141 -0.01962 0.03152 0.04953 -0.03301 106 2PY -0.04557 -0.03116 0.05659 0.04513 0.03160 107 2PZ 0.07017 0.02882 -0.01274 -0.09544 0.10859 108 3S -0.79304 0.74717 -2.12666 0.32386 0.06866 109 3PX 0.02934 0.09963 -0.48336 -0.90828 0.19640 110 3PY -0.06826 -0.27893 0.64376 -0.11133 -0.08535 111 3PZ 0.54676 -0.24617 0.90327 0.32890 -0.21714 112 4XX 0.16246 -0.09302 0.01358 -0.04874 0.08430 113 4YY 0.08970 0.09076 -0.18750 -0.10953 0.01269 114 4ZZ -0.25603 0.03809 0.15198 0.14403 -0.00205 115 4XY -0.03679 -0.02017 -0.32910 -0.16402 0.06088 116 4XZ -0.31685 0.09030 -0.40987 -0.42646 0.02381 117 4YZ 0.10852 0.03782 -0.06744 0.10375 0.03727 118 14 H 1S 0.07950 -0.01588 0.46441 0.31683 -0.11706 119 2S -0.05487 -0.09445 -0.07211 0.10226 0.06672 120 15 H 1S -0.13296 0.02075 -0.28838 -0.42935 0.03838 121 2S -0.06026 0.07883 -0.13397 -0.20617 0.15174 122 16 C 1S 0.02628 0.01997 -0.05256 -0.00484 0.00356 123 2S 0.16656 0.23771 -0.42388 -0.09533 -0.24066 124 2PX 0.05139 0.01960 -0.03155 -0.04956 -0.03304 125 2PY 0.04579 -0.03117 0.05659 0.04512 -0.03159 126 2PZ 0.06978 -0.02882 0.01269 0.09531 0.10861 127 3S -0.78000 -0.74685 2.12690 -0.32322 0.06770 128 3PX 0.02711 -0.09965 0.48353 0.90825 0.19666 129 3PY 0.07170 -0.27891 0.64348 -0.11159 0.08497 130 3PZ 0.54281 0.24602 -0.90343 -0.32903 -0.21679 131 4XX 0.16153 0.09302 -0.01382 0.04843 0.08434 132 4YY 0.09040 -0.09081 0.18749 0.10954 0.01261 133 4ZZ -0.25581 -0.03804 -0.15175 -0.14376 -0.00201 134 4XY 0.03624 -0.02021 -0.32900 -0.16399 -0.06082 135 4XZ -0.31651 -0.09018 0.41002 0.42673 0.02383 136 4YZ -0.10909 0.03785 -0.06758 0.10371 -0.03731 137 17 H 1S 0.07905 0.01585 -0.46442 -0.31688 -0.11702 138 2S -0.05412 0.09440 0.07209 -0.10224 0.06655 139 18 H 1S -0.13348 -0.02073 0.28838 0.42941 0.03840 140 2S -0.06040 -0.07879 0.13397 0.20614 0.15176 141 19 O 1S 0.00141 0.00300 0.02142 0.00521 -0.06144 142 2S -0.08114 0.21702 0.01878 -0.11435 -0.92392 143 2PX 0.02064 0.00672 0.06427 0.05074 -0.01495 144 2PY 0.01422 -0.08675 0.00863 0.02706 0.08657 145 2PZ -0.02210 -0.05664 -0.02612 0.01071 -0.02237 146 3S 0.11549 -0.43922 -0.63105 -0.06636 3.05734 147 3PX -0.05123 -0.10935 -0.04513 -0.01802 -0.25906 148 3PY -0.05145 0.32740 0.19735 -0.05709 -1.28065 149 3PZ 0.09531 0.24641 0.10313 0.03737 -0.01291 150 4XX 0.02503 0.38473 -0.11907 0.26093 -0.22171 151 4YY 0.04344 -0.12833 -0.07772 0.08037 0.37413 152 4ZZ -0.06034 -0.21912 0.31349 -0.30748 -0.42545 153 4XY 0.11126 -0.02711 0.05744 0.04563 0.09103 154 4XZ -0.00791 -0.23579 0.06012 0.03259 0.31720 155 4YZ -0.20512 -0.24650 -0.16009 0.04144 -0.09800 156 20 O 1S 0.00137 -0.00299 -0.02145 -0.00520 -0.06144 157 2S -0.08080 -0.21696 -0.01899 0.11453 -0.92389 158 2PX 0.02043 -0.00671 -0.06427 -0.05074 -0.01494 159 2PY -0.01413 -0.08674 0.00863 0.02708 -0.08657 160 2PZ -0.02202 0.05664 0.02613 -0.01070 -0.02237 161 3S 0.11507 0.43899 0.63183 0.06587 3.05717 162 3PX -0.05054 0.10935 0.04514 0.01808 -0.25907 163 3PY 0.05137 0.32728 0.19765 -0.05730 1.28061 164 3PZ 0.09501 -0.24642 -0.10319 -0.03738 -0.01310 165 4XX 0.02413 -0.38468 0.11896 -0.26093 -0.22176 166 4YY 0.04362 0.12823 0.07774 -0.08046 0.37414 167 4ZZ -0.05978 0.21921 -0.31352 0.30757 -0.42538 168 4XY -0.11135 -0.02708 0.05748 0.04567 -0.09097 169 4XZ -0.00732 0.23575 -0.06001 -0.03262 0.31722 170 4YZ 0.20516 -0.24649 -0.16021 0.04143 0.09786 171 21 C 1S 0.01004 0.00000 0.00001 -0.00001 0.07428 172 2S -0.17437 0.00002 0.00000 0.00011 -0.43897 173 2PX 0.08382 -0.00002 0.00004 -0.00006 0.37892 174 2PY 0.00004 0.08064 0.00675 -0.02809 0.00004 175 2PZ 0.05889 -0.00002 0.00005 -0.00004 0.41715 176 3S -0.06272 0.00007 -0.00038 0.00011 -2.14702 177 3PX -0.11047 -0.00001 0.00018 0.00003 0.79019 178 3PY 0.00018 0.05022 0.12132 -0.02706 0.00003 179 3PZ 0.03614 -0.00007 0.00010 -0.00005 0.57045 180 4XX -0.36892 -0.00001 0.00008 0.00007 0.10360 181 4YY 0.01286 0.00000 -0.00007 0.00000 0.02704 182 4ZZ 0.41638 0.00000 -0.00001 -0.00011 0.04165 183 4XY -0.00027 -0.03659 0.16067 -0.09174 -0.00006 184 4XZ -0.04248 0.00004 -0.00012 0.00005 -0.56708 185 4YZ 0.00013 -0.00436 -0.31427 0.17748 0.00005 186 22 H 1S 0.21972 0.00000 -0.00005 -0.00005 -0.01727 187 2S -0.01283 -0.00002 0.00000 -0.00002 0.04487 188 23 H 1S -0.23296 0.00000 0.00005 0.00005 0.09796 189 2S 0.09425 0.00003 -0.00001 -0.00002 0.06375 166 167 168 169 170 V V V V V Eigenvalues -- 2.62740 2.64518 2.67569 2.69296 2.69442 1 1 C 1S 0.03652 0.09124 -0.00239 0.05517 -0.02309 2 2S -0.07575 0.29579 -0.03108 0.06304 0.08120 3 2PX -0.27699 -0.11486 -0.01122 -0.02764 0.16217 4 2PY 0.27523 -0.18523 0.12236 -0.22623 -0.03256 5 2PZ -0.20691 -0.07058 -0.02519 -0.04410 0.16296 6 3S -0.96238 -4.83425 0.18289 -2.08002 0.95854 7 3PX -0.41381 -1.32169 -0.09869 -0.44533 0.33830 8 3PY 0.05195 -1.45830 0.45480 -0.74765 -0.40215 9 3PZ -0.39125 -1.40704 -0.32130 -0.36369 0.28833 10 4XX -0.07555 0.19368 0.09698 0.37288 0.12889 11 4YY -0.08992 -0.44857 0.24064 -0.44606 -0.20734 12 4ZZ 0.16432 0.23930 -0.26477 0.09915 0.19654 13 4XY 0.31765 -0.10299 0.11045 -0.11626 -0.10396 14 4XZ -0.24119 -0.46358 -0.11117 -0.17245 0.39617 15 4YZ 0.24346 -0.23610 0.32444 0.27809 -0.13905 16 2 C 1S -0.05664 -0.05182 -0.01609 0.00465 -0.00420 17 2S 0.00727 -0.62630 -0.01425 -0.19455 -0.06778 18 2PX -0.18051 -0.13242 -0.07434 -0.14038 0.18686 19 2PY 0.15216 -0.03965 0.04987 -0.03566 -0.06799 20 2PZ -0.10575 -0.11431 -0.06726 -0.11935 0.26193 21 3S 1.49347 3.28166 0.56751 0.85010 -0.13043 22 3PX -0.29023 -0.49615 -0.24048 -0.09173 0.61753 23 3PY 0.66699 1.76822 0.22744 0.50833 -0.02197 24 3PZ -0.09920 -0.14124 0.18651 -0.09934 0.86637 25 4XX 0.03657 -0.08726 0.19031 0.30033 -0.21435 26 4YY -0.39027 0.18179 0.02115 0.13629 -0.24601 27 4ZZ 0.29649 -0.00327 -0.14552 -0.33976 0.39947 28 4XY -0.19803 -0.21176 -0.07115 -0.08608 0.43672 29 4XZ 0.63513 0.23492 0.05611 0.08717 -0.03760 30 4YZ -0.18469 -0.10313 0.17782 0.02925 0.52121 31 3 C 1S -0.05662 0.05185 0.01606 -0.00469 -0.00415 32 2S 0.00756 0.62634 0.01418 0.19389 -0.06940 33 2PX -0.18045 0.13251 0.07447 0.14220 0.18542 34 2PY -0.15223 -0.03956 0.04990 -0.03495 0.06834 35 2PZ -0.10568 0.11435 0.06750 0.12190 0.26064 36 3S 1.49212 -3.28246 -0.56686 -0.85151 -0.12277 37 3PX -0.28991 0.49602 0.24092 0.09776 0.61645 38 3PY -0.66634 1.76868 0.22707 0.50868 0.01761 39 3PZ -0.09893 0.14096 -0.18556 0.10766 0.86541 40 4XX 0.03679 0.08736 -0.19047 -0.30231 -0.21097 41 4YY -0.39024 -0.18183 -0.02166 -0.13882 -0.24494 42 4ZZ 0.29622 0.00324 0.14609 0.34368 0.39598 43 4XY 0.19815 -0.21187 -0.07158 -0.09043 -0.43583 44 4XZ 0.63496 -0.23514 -0.05577 -0.08743 -0.03656 45 4YZ 0.18474 -0.10319 0.17730 0.02427 -0.52153 46 4 C 1S 0.03648 -0.09126 0.00238 -0.05539 -0.02256 47 2S -0.07596 -0.29577 0.03108 -0.06231 0.08164 48 2PX -0.27690 0.11499 0.01124 0.02923 0.16189 49 2PY -0.27541 -0.18510 0.12224 -0.22590 0.03474 50 2PZ -0.20684 0.07068 0.02522 0.04570 0.16249 51 3S -0.95991 4.83471 -0.18232 2.08938 0.93937 52 3PX -0.41313 1.32212 0.09883 0.44879 0.33417 53 3PY -0.05290 -1.45787 0.45530 -0.74358 0.40884 54 3PZ -0.39066 1.40746 0.32138 0.36668 0.28474 55 4XX -0.07539 -0.19362 -0.09684 -0.37156 0.13272 56 4YY -0.08980 0.44849 -0.24084 0.44401 -0.21146 57 4ZZ 0.16409 -0.23928 0.26501 -0.09724 0.19719 58 4XY -0.31771 -0.10293 0.11045 -0.11539 0.10506 59 4XZ -0.24091 0.46377 0.11146 0.17633 0.39440 60 4YZ -0.24381 -0.23604 0.32456 0.27937 0.13600 61 5 H 1S -0.09970 0.20980 -0.07986 0.00777 -0.11820 62 2S -0.07874 -0.56180 0.02364 -0.12763 0.10487 63 6 H 1S -0.09985 -0.20978 0.07967 -0.00895 -0.11826 64 2S -0.07845 0.56187 -0.02354 0.12870 0.10378 65 7 C 1S -0.00064 0.03922 0.02974 -0.03025 0.00199 66 2S -0.05822 0.17746 0.08306 -0.10932 0.00324 67 2PX 0.10510 0.08482 0.01835 -0.00638 -0.00621 68 2PY -0.02332 -0.24126 -0.18958 0.23522 -0.00147 69 2PZ 0.02049 0.06666 0.03228 -0.03761 -0.02220 70 3S 0.22441 -1.67168 -1.23711 1.21635 -0.08344 71 3PX 0.08606 -0.03265 -0.12158 -0.01686 -0.00555 72 3PY -0.04075 -0.89141 -0.76109 0.74906 0.04902 73 3PZ 0.09789 -0.46075 -0.27547 0.09558 0.01923 74 4XX 0.01274 0.21783 0.22586 -0.23841 -0.00931 75 4YY -0.00198 -0.43719 -0.37429 0.48170 0.00463 76 4ZZ 0.05120 0.17941 0.11282 -0.16614 -0.00823 77 4XY 0.01043 -0.10107 -0.03284 -0.02039 0.03018 78 4XZ 0.14140 0.13132 -0.01451 0.02465 0.00814 79 4YZ 0.00167 -0.05100 -0.13359 0.15492 0.02601 80 8 H 1S -0.05742 -0.00430 0.07116 -0.11219 -0.00891 81 2S 0.02611 -0.19613 -0.19766 0.15503 0.06636 82 9 C 1S -0.00063 -0.03921 -0.02974 0.03027 0.00171 83 2S -0.05832 -0.17736 -0.08305 0.10951 0.00216 84 2PX 0.10504 -0.08490 -0.01829 0.00628 -0.00621 85 2PY 0.02338 -0.24135 -0.18957 0.23517 -0.00056 86 2PZ 0.02046 -0.06663 -0.03225 0.03736 -0.02250 87 3S 0.22449 1.67144 1.23719 -1.21734 -0.07206 88 3PX 0.08616 0.03250 0.12161 0.01670 -0.00565 89 3PY 0.04072 -0.89118 -0.76101 0.74866 -0.05577 90 3PZ 0.09813 0.46065 0.27566 -0.09578 0.02025 91 4XX 0.01285 -0.21786 -0.22585 0.23831 -0.01129 92 4YY -0.00211 0.43717 0.37424 -0.48161 0.00879 93 4ZZ 0.05124 -0.17942 -0.11278 0.16597 -0.00971 94 4XY -0.01039 -0.10109 -0.03287 -0.02065 -0.02990 95 4XZ 0.14136 -0.13144 0.01460 -0.02465 0.00841 96 4YZ -0.00162 -0.05113 -0.13371 0.15478 -0.02737 97 10 H 1S -0.05734 0.00430 -0.07121 0.11210 -0.00989 98 2S 0.02617 0.19601 0.19773 -0.15450 0.06772 99 11 H 1S 0.20371 0.05722 0.01477 0.06982 0.12352 100 2S 0.03398 -0.33780 -0.13680 -0.13083 -0.05770 101 12 H 1S 0.20369 -0.05723 -0.01448 -0.06855 0.12421 102 2S 0.03408 0.33772 0.13674 0.13021 -0.05899 103 13 C 1S 0.02344 -0.02592 0.04808 -0.00086 0.04180 104 2S 0.04002 0.03617 0.01573 -0.29026 -0.04029 105 2PX 0.04961 -0.01447 0.02169 -0.00886 0.06564 106 2PY -0.11858 -0.01556 0.20937 -0.01976 -0.08281 107 2PZ 0.11409 -0.11239 -0.02043 0.07035 0.18382 108 3S -0.48943 1.44612 -0.83070 0.88919 -0.81096 109 3PX -0.03168 -0.28937 -0.31644 0.25767 0.06974 110 3PY 0.04159 -0.42387 0.69431 -0.43341 -0.19806 111 3PZ 0.33181 -0.32353 -0.11472 -0.21547 0.46260 112 4XX 0.20382 -0.12022 0.36943 0.12813 0.22597 113 4YY -0.04489 0.07532 -0.65227 0.02318 0.13109 114 4ZZ -0.11242 -0.03897 0.40705 -0.03506 -0.29290 115 4XY -0.00311 0.01519 0.08528 0.16152 0.07639 116 4XZ 0.00018 -0.04226 0.02740 -0.13615 -0.16214 117 4YZ 0.20604 0.04402 0.11886 0.33220 0.25228 118 14 H 1S -0.02352 -0.01147 -0.07784 -0.16936 -0.03442 119 2S 0.04281 0.05059 0.15061 -0.06265 -0.04606 120 15 H 1S -0.06361 -0.07363 -0.10679 -0.08932 -0.03533 121 2S -0.05828 -0.03251 -0.01697 0.15802 -0.03227 122 16 C 1S 0.02346 0.02591 -0.04802 0.00126 0.04186 123 2S 0.03987 -0.03625 -0.01580 0.28976 -0.04305 124 2PX 0.04960 0.01443 -0.02157 0.00950 0.06554 125 2PY 0.11852 -0.01561 0.20953 -0.01899 0.08283 126 2PZ 0.11415 0.11237 0.02068 -0.06852 0.18455 127 3S -0.48997 -1.44583 0.82947 -0.89693 -0.80399 128 3PX -0.03149 0.28930 0.31657 -0.25696 0.07204 129 3PY -0.04173 -0.42376 0.69454 -0.43138 0.20160 130 3PZ 0.33172 0.32339 0.11533 0.21988 0.46050 131 4XX 0.20410 0.12016 -0.36905 -0.12591 0.22775 132 4YY -0.04519 -0.07530 0.65247 -0.02180 0.13056 133 4ZZ -0.11228 0.03901 -0.40750 0.03212 -0.29286 134 4XY 0.00312 0.01513 0.08523 0.16074 -0.07809 135 4XZ 0.00042 0.04235 -0.02760 0.13453 -0.16328 136 4YZ -0.20615 0.04412 0.11820 0.32976 -0.25584 137 17 H 1S -0.02371 0.01140 0.07777 0.16896 -0.03621 138 2S 0.04286 -0.05050 -0.15063 0.06219 -0.04646 139 18 H 1S -0.06354 0.07368 0.10672 0.08899 -0.03624 140 2S -0.05818 0.03256 0.01692 -0.15826 -0.03063 141 19 O 1S 0.01855 -0.02778 -0.01417 0.01326 0.00093 142 2S 0.21357 -0.11757 -0.06518 0.19137 0.09992 143 2PX 0.00914 -0.04494 -0.02455 0.00800 -0.01145 144 2PY -0.01350 -0.02121 -0.01435 0.01861 -0.00603 145 2PZ -0.00168 -0.01136 -0.01156 0.01809 0.00419 146 3S -0.78565 0.39864 0.19301 -0.51173 -0.27385 147 3PX 0.09432 0.18566 0.13892 -0.10539 -0.02382 148 3PY 0.29192 -0.22077 -0.11353 0.21906 0.14947 149 3PZ 0.03307 0.07105 0.08064 -0.13622 -0.08412 150 4XX 0.04065 -0.11743 -0.07679 0.05988 0.04802 151 4YY -0.06712 0.13541 0.09223 -0.16128 -0.09874 152 4ZZ 0.11394 -0.10247 -0.04302 0.08572 0.04273 153 4XY -0.05756 -0.05739 -0.08107 0.10490 0.03381 154 4XZ -0.08961 0.21067 0.10417 -0.09121 0.02081 155 4YZ 0.01689 -0.08581 -0.06949 0.10032 0.03964 156 20 O 1S 0.01854 0.02776 0.01418 -0.01325 0.00102 157 2S 0.21360 0.11727 0.06540 -0.19059 0.10154 158 2PX 0.00911 0.04493 0.02453 -0.00811 -0.01142 159 2PY 0.01352 -0.02124 -0.01435 0.01864 0.00586 160 2PZ -0.00169 0.01135 0.01157 -0.01807 0.00435 161 3S -0.78553 -0.39763 -0.19373 0.50965 -0.27790 162 3PX 0.09437 -0.18577 -0.13887 0.10507 -0.02475 163 3PY -0.29191 -0.22033 -0.11381 0.21789 -0.15125 164 3PZ 0.03315 -0.07102 -0.08068 0.13536 -0.08537 165 4XX 0.04061 0.11736 0.07685 -0.05943 0.04846 166 4YY -0.06712 -0.13529 -0.09234 0.16047 -0.10017 167 4ZZ 0.11393 0.10233 0.04311 -0.08544 0.04348 168 4XY 0.05759 -0.05749 -0.08111 0.10454 -0.03473 169 4XZ -0.08965 -0.21059 -0.10422 0.09140 0.02014 170 4YZ -0.01684 -0.08575 -0.06951 0.09991 -0.04048 171 21 C 1S -0.01677 0.00001 -0.00001 -0.00005 -0.01206 172 2S 0.00898 -0.00005 -0.00003 -0.00015 -0.01434 173 2PX -0.06134 0.00005 -0.00003 -0.00014 -0.03734 174 2PY 0.00000 -0.25156 -0.17476 0.26571 -0.00113 175 2PZ -0.08975 0.00009 -0.00004 -0.00030 -0.06563 176 3S 0.59966 -0.00034 0.00038 0.00187 0.41515 177 3PX -0.27697 0.00016 -0.00021 -0.00114 -0.24203 178 3PY 0.00002 -0.35151 -0.23152 0.32585 -0.00139 179 3PZ -0.12398 0.00011 -0.00002 -0.00022 -0.04758 180 4XX 0.00333 0.00001 -0.00003 -0.00012 -0.02295 181 4YY -0.01663 0.00007 0.00006 0.00003 0.00874 182 4ZZ 0.00412 -0.00006 -0.00001 0.00024 0.03941 183 4XY 0.00000 0.26244 0.17507 -0.26197 0.00113 184 4XZ 0.14431 -0.00012 0.00006 0.00043 0.09202 185 4YZ -0.00002 0.26602 0.18250 -0.26981 0.00116 186 22 H 1S -0.00072 -0.00001 0.00002 0.00012 0.02312 187 2S 0.02563 -0.00001 0.00003 0.00021 0.04222 188 23 H 1S -0.03131 0.00003 -0.00004 -0.00028 -0.05776 189 2S -0.06396 0.00001 -0.00004 -0.00016 -0.03433 171 172 173 174 175 V V V V V Eigenvalues -- 2.73616 2.76592 2.80390 2.86686 2.87995 1 1 C 1S -0.03644 0.00324 -0.00785 -0.00508 0.00694 2 2S -0.29404 0.05995 -0.04154 0.01532 0.13544 3 2PX 0.12051 -0.00293 0.03307 0.00523 -0.01192 4 2PY -0.19051 0.00780 -0.00859 0.03251 0.04016 5 2PZ 0.08428 -0.01761 0.01753 -0.00478 -0.02912 6 3S 3.14575 -0.20843 1.03562 0.26952 -0.42644 7 3PX 1.22994 -0.08281 0.40716 0.03825 -0.19537 8 3PY 0.53660 0.05165 0.22303 0.14426 0.04290 9 3PZ 1.31404 -0.02272 0.38911 0.03336 -0.09445 10 4XX 0.22848 -0.02245 -0.00537 -0.01804 -0.04926 11 4YY -0.29253 0.00203 0.00568 0.04840 -0.01561 12 4ZZ 0.05813 -0.00929 0.01546 -0.05295 0.00268 13 4XY -0.06433 0.00881 0.03097 0.01532 0.02447 14 4XZ 0.34522 -0.03741 0.02881 -0.03096 -0.06110 15 4YZ 0.20046 0.00518 -0.01933 0.04910 0.01940 16 2 C 1S 0.07982 -0.00423 0.01700 0.00219 -0.01092 17 2S 0.83724 -0.03464 0.48238 0.16645 -0.07338 18 2PX 0.12909 -0.01677 0.04248 -0.00102 -0.02463 19 2PY -0.01610 0.00266 0.08055 0.02809 0.00836 20 2PZ -0.01713 -0.01863 0.09845 -0.04599 -0.02222 21 3S -4.27760 0.16198 -1.05826 -0.35926 0.44500 22 3PX 0.17259 -0.02301 0.05196 -0.08361 -0.04702 23 3PY -1.92034 0.03088 -0.68744 -0.18295 0.15627 24 3PZ -0.39684 -0.11326 0.18554 -0.05301 -0.17438 25 4XX 0.23978 0.02705 -0.18562 0.01998 0.03293 26 4YY -0.16955 0.01129 -0.00202 -0.02502 0.00305 27 4ZZ -0.29003 -0.03068 0.05341 -0.06296 -0.02618 28 4XY 0.19877 -0.03011 -0.03040 -0.01938 -0.04584 29 4XZ -0.28936 0.00068 0.04613 -0.01699 0.03653 30 4YZ -0.07345 -0.02826 0.12961 -0.04422 -0.04024 31 3 C 1S -0.07983 -0.00422 -0.01699 -0.00219 -0.01092 32 2S -0.83723 -0.03443 -0.48241 -0.16643 -0.07344 33 2PX -0.12907 -0.01673 -0.04251 0.00102 -0.02467 34 2PY -0.01613 -0.00267 0.08054 0.02810 -0.00838 35 2PZ 0.01719 -0.01863 -0.09844 0.04599 -0.02223 36 3S 4.27787 0.16090 1.05808 0.35919 0.44521 37 3PX -0.17209 -0.02298 -0.05189 0.08365 -0.04705 38 3PY -1.92050 -0.03038 -0.68745 -0.18291 -0.15637 39 3PZ 0.39742 -0.11334 -0.18533 0.05310 -0.17442 40 4XX -0.23992 0.02706 0.18554 -0.01998 0.03294 41 4YY 0.16949 0.01125 0.00210 0.02500 0.00311 42 4ZZ 0.29020 -0.03071 -0.05339 0.06298 -0.02619 43 4XY 0.19861 0.03006 -0.03040 -0.01939 0.04589 44 4XZ 0.28953 0.00059 -0.04618 0.01703 0.03653 45 4YZ -0.07351 0.02830 0.12956 -0.04423 0.04029 46 4 C 1S 0.03644 0.00322 0.00785 0.00507 0.00694 47 2S 0.29414 0.05989 0.04156 -0.01534 0.13544 48 2PX -0.12048 -0.00290 -0.03305 -0.00523 -0.01193 49 2PY -0.19061 -0.00780 -0.00858 0.03251 -0.04021 50 2PZ -0.08422 -0.01759 -0.01750 0.00478 -0.02913 51 3S -3.14566 -0.20745 -1.03551 -0.26943 -0.42644 52 3PX -1.23007 -0.08249 -0.40716 -0.03823 -0.19545 53 3PY 0.53641 -0.05191 0.22296 0.14427 -0.04308 54 3PZ -1.31417 -0.02238 -0.38913 -0.03337 -0.09450 55 4XX -0.22846 -0.02247 0.00535 0.01805 -0.04931 56 4YY 0.29245 0.00205 -0.00567 -0.04839 -0.01554 57 4ZZ -0.05809 -0.00929 -0.01545 0.05293 0.00266 58 4XY -0.06451 -0.00881 0.03098 0.01534 -0.02451 59 4XZ -0.34519 -0.03733 -0.02879 0.03096 -0.06113 60 4YZ 0.20033 -0.00521 -0.01932 0.04912 -0.01943 61 5 H 1S -0.12369 0.02204 0.01168 -0.00244 0.02007 62 2S 0.42547 -0.00044 0.13492 0.01616 -0.02758 63 6 H 1S 0.12362 0.02202 -0.01168 0.00244 0.02007 64 2S -0.42550 -0.00033 -0.13493 -0.01616 -0.02759 65 7 C 1S -0.02040 0.02612 -0.10187 0.01586 0.02803 66 2S -0.15125 -0.09140 -0.64212 -0.06172 -0.18665 67 2PX 0.04672 -0.25701 0.27624 0.09547 -0.32197 68 2PY -0.13906 0.17845 0.23355 -0.28264 0.08261 69 2PZ 0.05912 -0.16152 0.03071 0.07277 -0.22877 70 3S 1.07845 -0.60967 5.68268 -0.43042 -0.97027 71 3PX 0.11837 -0.18939 0.75606 0.02190 -0.37012 72 3PY 0.02894 0.16184 2.30609 -0.29559 0.32753 73 3PZ 0.50495 -0.19716 1.89525 0.01335 -0.33076 74 4XX 0.21065 -0.03747 -0.18625 0.23079 -0.22104 75 4YY -0.32779 -0.04493 0.47825 -0.55693 0.21554 76 4ZZ 0.03553 0.09110 -0.11940 0.30810 -0.07963 77 4XY -0.04315 0.25624 -0.00793 0.44737 0.13247 78 4XZ 0.00896 -0.18775 0.42148 0.10647 -0.37875 79 4YZ -0.05470 0.18868 0.38946 0.50482 0.10501 80 8 H 1S 0.04897 -0.02768 -0.25012 -0.27605 0.05032 81 2S -0.04060 0.05112 0.71654 0.10442 0.01789 82 9 C 1S 0.02040 0.02612 0.10187 -0.01587 0.02803 83 2S 0.15107 -0.09142 0.64211 0.06174 -0.18667 84 2PX -0.04674 -0.25700 -0.27623 -0.09538 -0.32202 85 2PY -0.13904 -0.17847 0.23353 -0.28264 -0.08274 86 2PZ -0.05914 -0.16148 -0.03074 -0.07266 -0.22880 87 3S -1.07836 -0.60950 -5.68252 0.43070 -0.97010 88 3PX -0.11833 -0.18940 -0.75613 -0.02180 -0.37011 89 3PY 0.02869 -0.16184 2.30583 -0.29552 -0.32772 90 3PZ -0.50478 -0.19705 -1.89568 -0.01317 -0.33064 91 4XX -0.21064 -0.03745 0.18628 -0.23072 -0.22112 92 4YY 0.32781 -0.04504 -0.47815 0.55704 0.21568 93 4ZZ -0.03546 0.09116 0.11926 -0.30822 -0.07968 94 4XY -0.04319 -0.25630 -0.00800 0.44738 -0.13242 95 4XZ -0.00892 -0.18772 -0.42150 -0.10646 -0.37877 96 4YZ -0.05481 -0.18865 0.38961 0.50466 -0.10493 97 10 H 1S -0.04897 -0.02768 0.25013 0.27604 0.05041 98 2S 0.04070 0.05110 -0.71661 -0.10441 0.01789 99 11 H 1S -0.11621 -0.02562 0.04147 -0.01883 -0.02169 100 2S 0.44613 0.01660 0.11997 0.05354 0.03662 101 12 H 1S 0.11627 -0.02565 -0.04147 0.01883 -0.02166 102 2S -0.44610 0.01674 -0.11995 -0.05356 0.03662 103 13 C 1S 0.03531 -0.00445 -0.01175 0.00772 -0.00607 104 2S 0.21549 -0.04669 -0.27634 0.03907 0.02175 105 2PX 0.06103 -0.00919 -0.05047 0.01277 0.01709 106 2PY -0.12107 0.01047 0.04004 -0.01734 -0.00855 107 2PZ 0.20593 -0.00097 0.06670 0.02579 -0.00323 108 3S -2.28369 0.12479 0.19896 -0.33573 0.03990 109 3PX 0.34317 0.03078 0.49663 -0.02456 -0.05187 110 3PY -0.21063 0.01823 0.04625 0.02016 0.04537 111 3PZ 0.97287 -0.04594 -0.40375 0.15963 0.01753 112 4XX 0.01235 -0.00315 0.06140 0.01236 -0.01492 113 4YY 0.35551 -0.00831 -0.13331 0.04039 -0.02528 114 4ZZ -0.36196 0.01982 0.14062 -0.04831 0.00311 115 4XY 0.04694 -0.00770 -0.04527 0.00380 -0.02318 116 4XZ -0.17551 -0.00244 0.08609 -0.02023 -0.01351 117 4YZ 0.15769 -0.01569 -0.03241 0.01508 -0.01006 118 14 H 1S 0.09127 0.00552 -0.11179 0.02476 0.02015 119 2S 0.08266 -0.05642 -0.10174 0.00538 0.00224 120 15 H 1S 0.08220 -0.00730 0.06372 0.00165 -0.02116 121 2S 0.07223 0.01783 0.22402 -0.01485 -0.02809 122 16 C 1S -0.03529 -0.00444 0.01175 -0.00772 -0.00607 123 2S -0.21545 -0.04660 0.27631 -0.03907 0.02169 124 2PX -0.06098 -0.00917 0.05048 -0.01277 0.01709 125 2PY -0.12106 -0.01043 0.04003 -0.01735 0.00857 126 2PZ -0.20584 -0.00093 -0.06668 -0.02578 -0.00322 127 3S 2.28325 0.12418 -0.19895 0.33566 0.04016 128 3PX -0.34300 0.03078 -0.49662 0.02460 -0.05190 129 3PY -0.21077 -0.01824 0.04637 0.02015 -0.04523 130 3PZ -0.97262 -0.04563 0.40363 -0.15962 0.01749 131 4XX -0.01231 -0.00318 -0.06135 -0.01236 -0.01494 132 4YY -0.35541 -0.00819 0.13330 -0.04037 -0.02520 133 4ZZ 0.36184 0.01973 -0.14066 0.04831 0.00307 134 4XY 0.04691 0.00772 -0.04527 0.00380 0.02317 135 4XZ 0.17535 -0.00250 -0.08612 0.02021 -0.01353 136 4YZ 0.15775 0.01570 -0.03245 0.01508 0.01006 137 17 H 1S -0.09128 0.00559 0.11180 -0.02476 0.02015 138 2S -0.08266 -0.05640 0.10171 -0.00537 0.00226 139 18 H 1S -0.08222 -0.00730 -0.06371 -0.00165 -0.02117 140 2S -0.07225 0.01781 -0.22398 0.01486 -0.02810 141 19 O 1S -0.02198 -0.04852 -0.03128 0.03037 0.00137 142 2S -0.42697 -0.32925 -0.85418 0.04176 0.00698 143 2PX 0.00657 0.00127 0.05071 0.02990 0.04384 144 2PY -0.00617 -0.07698 0.04191 0.02986 -0.05006 145 2PZ -0.01053 0.00314 0.01562 0.02244 0.03258 146 3S 1.35535 1.35335 2.86360 -0.44217 -0.02068 147 3PX -0.11318 -0.25806 -0.65490 -0.17993 -1.07645 148 3PY -0.45641 -0.17197 -0.96880 0.06258 0.44098 149 3PZ 0.05633 -0.12546 -0.17150 -0.15469 -0.86913 150 4XX -0.07406 0.23278 0.02379 -0.04088 0.31484 151 4YY 0.17099 -0.51158 0.23121 0.15087 -0.30400 152 4ZZ -0.09886 0.06924 -0.25481 0.07242 0.05386 153 4XY -0.11084 -0.11494 0.06525 0.43286 0.65004 154 4XZ 0.16074 0.60833 0.24008 -0.17646 0.18663 155 4YZ -0.13755 -0.14041 -0.13007 0.28892 0.54320 156 20 O 1S 0.02197 -0.04852 0.03128 -0.03037 0.00136 157 2S 0.42704 -0.32932 0.85419 -0.04175 0.00697 158 2PX -0.00656 0.00128 -0.05072 -0.02991 0.04382 159 2PY -0.00614 0.07698 0.04191 0.02985 0.05007 160 2PZ 0.01054 0.00312 -0.01564 -0.02246 0.03256 161 3S -1.35555 1.35351 -2.86364 0.44218 -0.02053 162 3PX 0.11318 -0.25809 0.65493 0.18022 -1.07637 163 3PY -0.45659 0.17200 -0.96876 0.06271 -0.44110 164 3PZ -0.05627 -0.12548 0.17171 0.15492 -0.86898 165 4XX 0.07412 0.23278 -0.02379 0.04080 0.31484 166 4YY -0.17120 -0.51150 -0.23123 -0.15073 -0.30419 167 4ZZ 0.09898 0.06919 0.25486 -0.07252 0.05400 168 4XY -0.11083 0.11505 0.06521 0.43309 -0.64986 169 4XZ -0.16064 0.60832 -0.24011 0.17635 0.18677 170 4YZ -0.13749 0.14054 -0.12996 0.28910 -0.54302 171 21 C 1S 0.00000 0.02773 0.00000 0.00001 -0.07867 172 2S 0.00007 -0.01875 0.00001 -0.00003 0.25246 173 2PX -0.00003 0.05928 0.00000 0.00004 -0.29568 174 2PY -0.39081 0.00003 -0.51831 0.34024 0.00002 175 2PZ 0.00001 0.07562 0.00005 0.00001 -0.32731 176 3S 0.00004 -0.75686 -0.00003 -0.00030 2.15264 177 3PX 0.00000 0.00932 0.00001 0.00005 -0.37838 178 3PY -0.38417 0.00001 -0.28909 0.32209 0.00003 179 3PZ 0.00002 -0.03199 0.00001 0.00002 -0.35546 180 4XX 0.00003 0.39413 0.00000 0.00006 -0.35330 181 4YY -0.00002 -0.74232 0.00005 -0.00014 0.56669 182 4ZZ -0.00002 0.40248 -0.00004 0.00008 -0.24790 183 4XY 0.35233 -0.00001 0.39848 -0.12347 -0.00002 184 4XZ 0.00000 0.14356 -0.00004 -0.00001 0.16514 185 4YZ 0.31670 0.00011 0.32480 -0.27976 -0.00014 186 22 H 1S -0.00001 -0.07779 0.00000 0.00000 0.00247 187 2S 0.00000 0.16849 0.00000 0.00002 -0.15177 188 23 H 1S 0.00000 -0.09324 0.00000 0.00001 -0.05901 189 2S -0.00001 0.22035 0.00002 0.00002 -0.15264 176 177 178 179 180 V V V V V Eigenvalues -- 2.94456 3.10576 3.13119 4.00623 4.10577 1 1 C 1S 0.00099 -0.00436 0.05714 -0.03378 -0.00898 2 2S -0.02735 -0.22678 -0.08202 0.31078 0.39597 3 2PX -0.17682 -0.01769 -0.08611 -0.02376 -0.02796 4 2PY 0.40578 0.01749 -0.07884 0.03270 -0.02157 5 2PZ -0.16369 0.00506 -0.04916 -0.03625 -0.03556 6 3S 0.11106 1.02789 -2.10620 -0.18974 -1.45264 7 3PX -0.68067 0.37070 -0.61988 -0.12030 -0.55507 8 3PY 1.46886 0.34319 -0.58840 0.03483 -0.60850 9 3PZ -0.46018 0.21235 -0.71484 -0.05098 -0.45544 10 4XX -0.35299 0.04135 0.14029 -0.18800 -0.15022 11 4YY 0.64473 0.00438 -0.38774 -0.14223 -0.22141 12 4ZZ -0.26146 0.05614 0.35619 -0.15352 -0.10037 13 4XY 0.27735 0.13539 0.55069 0.01524 0.01981 14 4XZ -0.38724 0.03621 -0.02806 -0.03910 -0.07222 15 4YZ 0.31014 0.08218 0.45047 0.01223 0.04286 16 2 C 1S -0.00270 0.00737 -0.05161 0.01871 0.02605 17 2S 0.22328 0.37737 -0.10002 -0.25464 -0.58021 18 2PX -0.21135 0.01235 -0.17930 -0.02142 -0.05977 19 2PY 0.14415 0.05426 0.05555 -0.00597 -0.00029 20 2PZ -0.24010 0.02622 -0.11043 -0.02750 -0.03780 21 3S 0.36146 -0.85271 1.91482 0.29249 1.23142 22 3PX -0.85912 -0.08786 -0.11736 -0.05164 0.08997 23 3PY -0.03548 -0.47500 0.86084 0.18179 0.81125 24 3PZ -1.12975 -0.03575 0.21901 -0.07158 0.20525 25 4XX 0.15730 -0.07175 0.09825 0.13838 0.26042 26 4YY 0.04291 -0.11046 -0.46045 0.10320 0.20057 27 4ZZ -0.17122 0.02611 0.34369 0.09647 0.23191 28 4XY -0.39086 -0.01010 0.01694 -0.03131 -0.01395 29 4XZ 0.17258 0.07738 0.44747 0.01484 0.08642 30 4YZ -0.46130 -0.01151 -0.00053 -0.04410 0.00811 31 3 C 1S 0.00270 -0.00736 0.05162 0.01872 -0.02618 32 2S -0.22326 -0.37738 0.10004 -0.25470 0.58097 33 2PX 0.21132 -0.01238 0.17930 -0.02143 0.05976 34 2PY 0.14422 0.05425 0.05561 0.00595 -0.00031 35 2PZ 0.24007 -0.02622 0.11043 -0.02750 0.03781 36 3S -0.36151 0.85253 -1.91497 0.29237 -1.23090 37 3PX 0.85924 0.08796 0.11718 -0.05149 -0.09021 38 3PY -0.03517 -0.47492 0.86089 -0.18170 0.81122 39 3PZ 1.12969 0.03591 -0.21918 -0.07137 -0.20551 40 4XX -0.15719 0.07171 -0.09827 0.13840 -0.26085 41 4YY -0.04314 0.11049 0.46045 0.10326 -0.20108 42 4ZZ 0.17135 -0.02606 -0.34367 0.09650 -0.23232 43 4XY -0.39093 -0.01015 0.01677 0.03131 -0.01394 44 4XZ -0.17240 -0.07738 -0.44755 0.01483 -0.08639 45 4YZ -0.46126 -0.01156 -0.00075 0.04408 0.00809 46 4 C 1S -0.00100 0.00436 -0.05714 -0.03378 0.00884 47 2S 0.02739 0.22681 0.08202 0.31077 -0.39497 48 2PX 0.17676 0.01770 0.08614 -0.02375 0.02797 49 2PY 0.40581 0.01750 -0.07879 -0.03270 -0.02159 50 2PZ 0.16364 -0.00505 0.04918 -0.03624 0.03557 51 3S -0.11105 -1.02774 2.10624 -0.18956 1.45261 52 3PX 0.68042 -0.37072 0.62001 -0.12019 0.55507 53 3PY 1.46907 0.34316 -0.58824 -0.03477 -0.60844 54 3PZ 0.45997 -0.21239 0.71495 -0.05088 0.45544 55 4XX 0.35290 -0.04140 -0.14044 -0.18799 0.14967 56 4YY -0.64460 -0.00434 0.38800 -0.14225 0.22091 57 4ZZ 0.26138 -0.05616 -0.35631 -0.15351 0.09981 58 4XY 0.27756 0.13538 0.55062 -0.01525 0.01981 59 4XZ 0.38715 -0.03622 0.02793 -0.03909 0.07219 60 4YZ 0.31033 0.08217 0.45037 -0.01224 0.04286 61 5 H 1S 0.00030 -0.07457 -0.29569 0.03219 -0.00481 62 2S 0.02804 0.12663 -0.07930 -0.03815 -0.21919 63 6 H 1S -0.00031 0.07455 0.29570 0.03218 0.00489 64 2S -0.02805 -0.12664 0.07931 -0.03813 0.21908 65 7 C 1S -0.01522 -0.05496 0.02322 -0.01586 -0.08302 66 2S -0.20097 -0.14362 0.05604 0.24709 0.77103 67 2PX 0.01436 0.40498 -0.06184 -0.05284 -0.15499 68 2PY 0.06655 -0.23584 0.03997 0.04195 -0.10379 69 2PZ -0.03114 0.19927 -0.03810 -0.00441 -0.06219 70 3S 1.13266 2.85784 -1.07688 -0.87261 -2.53943 71 3PX 0.19104 1.00639 -0.26743 -0.33948 -1.11911 72 3PY 0.48985 0.28857 -0.34400 0.07259 -0.49214 73 3PZ 0.48586 1.49302 -0.47259 -0.33690 -1.34342 74 4XX -0.03893 0.30787 -0.04770 -0.04393 -0.40617 75 4YY 0.12588 -0.24509 0.04003 -0.07698 -0.50526 76 4ZZ -0.00489 -0.00955 0.03492 -0.05313 -0.37577 77 4XY -0.02560 -0.44139 0.06497 -0.08594 -0.01246 78 4XZ 0.03143 0.47084 -0.07875 -0.05435 -0.12130 79 4YZ -0.01452 -0.33445 0.07148 -0.06454 -0.03969 80 8 H 1S 0.01793 0.14801 -0.05659 0.08758 0.07024 81 2S 0.14517 0.20836 -0.09796 -0.04061 -0.40008 82 9 C 1S 0.01522 0.05495 -0.02322 -0.01588 0.08283 83 2S 0.20089 0.14359 -0.05601 0.24720 -0.76971 84 2PX -0.01443 -0.40497 0.06185 -0.05286 0.15492 85 2PY 0.06655 -0.23587 0.03996 -0.04193 -0.10387 86 2PZ 0.03108 -0.19922 0.03810 -0.00440 0.06218 87 3S -1.13283 -2.85765 1.07691 -0.87296 2.53953 88 3PX -0.19109 -1.00639 0.26742 -0.33969 1.11905 89 3PY 0.48965 0.28836 -0.34384 -0.07254 -0.49189 90 3PZ -0.48596 -1.49302 0.47261 -0.33710 1.34332 91 4XX 0.03890 -0.30785 0.04770 -0.04398 0.40537 92 4YY -0.12584 0.24497 -0.04002 -0.07706 0.50455 93 4ZZ 0.00490 0.00965 -0.03496 -0.05321 0.37501 94 4XY -0.02564 -0.44148 0.06498 0.08593 -0.01244 95 4XZ -0.03150 -0.47074 0.07874 -0.05439 0.12126 96 4YZ -0.01451 -0.33449 0.07149 0.06456 -0.03972 97 10 H 1S -0.01791 -0.14802 0.05658 0.08759 -0.07013 98 2S -0.14514 -0.20839 0.09792 -0.04070 0.39989 99 11 H 1S 0.03106 -0.04418 -0.20522 -0.01769 0.00167 100 2S 0.00284 0.14006 -0.04758 0.08715 -0.23788 101 12 H 1S -0.03106 0.04417 0.20523 -0.01767 -0.00161 102 2S -0.00283 -0.14008 0.04757 0.08718 0.23774 103 13 C 1S 0.00107 -0.00689 -0.03692 0.06652 -0.01622 104 2S -0.06638 -0.19565 0.02992 -0.46100 -0.06802 105 2PX 0.03446 -0.02766 -0.02572 -0.01904 -0.03806 106 2PY -0.12628 -0.00897 0.05810 0.02752 0.01919 107 2PZ 0.12792 0.05876 -0.14383 0.00922 -0.03088 108 3S -0.24498 0.11455 1.19801 -0.20574 0.87003 109 3PX 0.09391 0.34142 -0.16176 0.12602 -0.03455 110 3PY -0.72615 -0.15683 -0.02066 -0.03493 -0.17310 111 3PZ 0.55371 -0.09812 -0.32376 0.00229 -0.47727 112 4XX -0.01179 0.01194 -0.20103 0.28887 -0.05248 113 4YY 0.36526 0.06423 -0.00097 0.24089 -0.00137 114 4ZZ -0.34533 0.00600 0.07856 0.24868 0.04199 115 4XY 0.04032 -0.02393 -0.06247 -0.00049 0.00707 116 4XZ -0.11573 0.00295 -0.01327 -0.02082 0.06518 117 4YZ 0.10571 -0.03779 -0.31210 0.00152 -0.01853 118 14 H 1S 0.01115 -0.03980 0.04579 -0.01862 -0.10073 119 2S -0.00857 -0.10171 -0.09745 -0.03435 0.14550 120 15 H 1S 0.00178 0.03760 -0.01599 -0.02333 0.01837 121 2S 0.00280 0.13850 -0.07824 0.11744 0.06010 122 16 C 1S -0.00107 0.00689 0.03691 0.06651 0.01608 123 2S 0.06635 0.19563 -0.02991 -0.46086 0.06893 124 2PX -0.03444 0.02767 0.02569 -0.01904 0.03805 125 2PY -0.12632 -0.00898 0.05812 -0.02753 0.01920 126 2PZ -0.12790 -0.05874 0.14381 0.00923 0.03085 127 3S 0.24497 -0.11458 -1.19790 -0.20584 -0.86958 128 3PX -0.09389 -0.34142 0.16168 0.12595 0.03445 129 3PY -0.72621 -0.15676 -0.02062 0.03479 -0.17302 130 3PZ -0.55362 0.09807 0.32375 0.00221 0.47735 131 4XX 0.01175 -0.01193 0.20102 0.28879 0.05191 132 4YY -0.36522 -0.06424 0.00086 0.24082 0.00086 133 4ZZ 0.34535 -0.00600 -0.07846 0.24865 -0.04256 134 4XY 0.04030 -0.02393 -0.06244 0.00048 0.00707 135 4XZ 0.11565 -0.00296 0.01337 -0.02081 -0.06515 136 4YZ 0.10588 -0.03777 -0.31211 -0.00150 -0.01850 137 17 H 1S -0.01114 0.03981 -0.04582 -0.01861 0.10078 138 2S 0.00861 0.10172 0.09746 -0.03426 -0.14555 139 18 H 1S -0.00178 -0.03759 0.01600 -0.02332 -0.01830 140 2S -0.00278 -0.13848 0.07822 0.11744 -0.06027 141 19 O 1S -0.00778 0.00147 -0.00816 -0.38224 0.39999 142 2S -0.14690 -0.41005 0.13672 -0.38937 0.57612 143 2PX -0.00760 -0.00747 -0.00147 0.05583 -0.07601 144 2PY 0.00947 -0.02955 0.00259 0.13502 -0.17063 145 2PZ -0.00772 -0.00940 0.00617 0.02055 -0.00398 146 3S 0.59141 1.45539 -0.40979 4.65380 -5.24175 147 3PX -0.06271 -1.36952 0.28303 -0.18053 0.81928 148 3PY -0.20472 0.03388 0.06798 -0.95534 0.82527 149 3PZ 0.02825 -0.98145 0.16668 -0.01579 0.39198 150 4XX 0.00153 0.50050 -0.12354 -1.23320 1.20332 151 4YY 0.04086 -0.38761 0.02783 -1.13398 1.25931 152 4ZZ -0.04662 0.13358 -0.04523 -1.29799 1.35562 153 4XY -0.04399 0.42488 -0.07228 -0.03973 -0.14550 154 4XZ 0.02102 0.40038 -0.06598 0.08296 -0.23273 155 4YZ -0.07273 0.38084 -0.05792 -0.08590 -0.07045 156 20 O 1S 0.00778 -0.00147 0.00816 -0.38217 -0.40010 157 2S 0.14685 0.41007 -0.13672 -0.38929 -0.57630 158 2PX 0.00762 0.00747 0.00147 0.05582 0.07599 159 2PY 0.00949 -0.02955 0.00259 -0.13499 -0.17067 160 2PZ 0.00771 0.00940 -0.00617 0.02058 0.00399 161 3S -0.59132 -1.45546 0.40979 4.65296 5.24325 162 3PX 0.06250 1.36959 -0.28302 -0.18041 -0.81939 163 3PY -0.20479 0.03406 0.06797 0.95521 0.82558 164 3PZ -0.02833 0.98151 -0.16669 -0.01591 -0.39217 165 4XX -0.00145 -0.50051 0.12352 -1.23299 -1.20360 166 4YY -0.04093 0.38774 -0.02785 -1.13374 -1.25966 167 4ZZ 0.04668 -0.13369 0.04524 -1.29779 -1.35594 168 4XY -0.04408 0.42484 -0.07227 0.03977 -0.14551 169 4XZ -0.02097 -0.40047 0.06599 0.08291 0.23286 170 4YZ -0.07278 0.38076 -0.05790 0.08587 -0.07049 171 21 C 1S 0.00000 0.00000 0.00000 -0.11845 0.00002 172 2S 0.00003 0.00000 -0.00001 0.95152 -0.00005 173 2PX -0.00002 0.00000 0.00000 0.13754 0.00002 174 2PY -0.14722 0.36050 -0.02392 0.00000 0.06092 175 2PZ -0.00001 -0.00003 0.00000 0.11879 0.00001 176 3S 0.00012 -0.00006 0.00001 -2.06039 -0.00057 177 3PX 0.00003 0.00002 -0.00002 0.55608 0.00014 178 3PY -0.11068 0.80259 -0.11823 0.00003 0.41054 179 3PZ -0.00002 -0.00008 0.00000 0.60164 0.00009 180 4XX -0.00002 0.00000 0.00000 -0.55715 0.00006 181 4YY 0.00004 -0.00007 0.00001 -0.37552 0.00011 182 4ZZ -0.00003 0.00006 -0.00001 -0.55297 0.00004 183 4XY 0.09552 -0.36566 0.03351 -0.00001 0.04179 184 4XZ 0.00000 0.00003 0.00000 -0.05093 -0.00003 185 4YZ 0.09448 -0.34654 0.03853 -0.00003 0.11135 186 22 H 1S -0.00001 0.00000 0.00000 0.22760 0.00002 187 2S -0.00003 0.00000 0.00001 0.00609 0.00004 188 23 H 1S 0.00001 0.00001 0.00000 0.22973 0.00003 189 2S -0.00002 0.00001 0.00001 -0.03668 0.00004 181 182 183 184 185 V V V V V Eigenvalues -- 4.12767 4.25202 4.26809 4.36207 4.37018 1 1 C 1S -0.19906 0.26090 -0.08451 -0.04518 -0.23415 2 2S 1.35999 -1.42308 0.52520 0.30866 1.44069 3 2PX -0.01080 0.10548 -0.01639 0.01676 -0.05131 4 2PY 0.05858 -0.05466 0.03044 -0.00776 -0.17045 5 2PZ 0.00894 0.06996 0.00809 0.04123 -0.01009 6 3S 0.35703 -1.12975 0.30763 -0.08132 0.43266 7 3PX -0.04278 -0.24737 0.00218 -0.07919 -0.22253 8 3PY -0.02049 0.03259 -0.08959 0.01337 0.12379 9 3PZ -0.06979 -0.16170 -0.04674 -0.08637 -0.35812 10 4XX -0.78715 1.01437 -0.31944 -0.14979 -0.89807 11 4YY -0.73393 0.88722 -0.30656 -0.16241 -1.13814 12 4ZZ -0.78823 1.02346 -0.33903 -0.17228 -0.89982 13 4XY 0.00314 -0.02560 0.00045 -0.02795 0.02962 14 4XZ -0.01734 0.02813 -0.01100 0.00844 -0.00806 15 4YZ -0.00188 -0.03112 -0.00869 -0.04187 -0.00221 16 2 C 1S -0.10992 -0.06751 -0.02797 -0.12693 -0.19391 17 2S 0.69639 0.34309 0.06218 0.55801 0.67758 18 2PX -0.05138 0.09099 -0.03155 -0.00716 -0.09424 19 2PY 0.04692 -0.05454 0.00657 -0.02415 -0.04398 20 2PZ -0.00558 0.10239 -0.00151 0.01741 -0.02711 21 3S 0.23709 0.50311 0.05711 0.67892 1.49675 22 3PX -0.03902 -0.16180 0.10917 0.07509 -0.08009 23 3PY 0.00458 0.15503 0.10799 0.10174 0.70496 24 3PZ -0.03959 -0.19926 0.06665 -0.13908 0.01768 25 4XX -0.38380 -0.31959 -0.04964 -0.40162 -0.61333 26 4YY -0.43510 -0.27957 -0.10323 -0.49445 -0.60545 27 4ZZ -0.33232 -0.22108 -0.01352 -0.40607 -0.54960 28 4XY -0.03496 0.07465 0.01681 0.03146 -0.05349 29 4XZ 0.07325 -0.04744 0.02945 -0.03629 0.13771 30 4YZ 0.00687 0.09564 0.01766 0.00657 -0.01177 31 3 C 1S -0.10990 -0.06746 -0.02800 -0.12725 0.19377 32 2S 0.69590 0.34277 0.06242 0.55923 -0.67706 33 2PX -0.05144 0.09098 -0.03155 -0.00734 0.09421 34 2PY -0.04693 0.05455 -0.00656 0.02421 -0.04395 35 2PZ -0.00561 0.10238 -0.00152 0.01734 0.02713 36 3S 0.23826 0.50308 0.05716 0.68110 -1.49605 37 3PX -0.03888 -0.16178 0.10909 0.07494 0.08010 38 3PY -0.00535 -0.15515 -0.10794 -0.10272 0.70486 39 3PZ -0.03937 -0.19914 0.06656 -0.13903 -0.01806 40 4XX -0.38359 -0.31936 -0.04977 -0.40264 0.61295 41 4YY -0.43493 -0.27942 -0.10339 -0.49549 0.60487 42 4ZZ -0.33214 -0.22084 -0.01368 -0.40702 0.54922 43 4XY 0.03499 -0.07468 -0.01680 -0.03137 -0.05355 44 4XZ 0.07335 -0.04739 0.02946 -0.03605 -0.13774 45 4YZ -0.00685 -0.09565 -0.01762 -0.00651 -0.01181 46 4 C 1S -0.19909 0.26092 -0.08455 -0.04561 0.23402 47 2S 1.36045 -1.42320 0.52544 0.31128 -1.43985 48 2PX -0.01081 0.10546 -0.01638 0.01667 0.05132 49 2PY -0.05854 0.05467 -0.03041 0.00808 -0.17046 50 2PZ 0.00892 0.06995 0.00809 0.04121 0.01016 51 3S 0.35571 -1.12998 0.30783 -0.08014 -0.43250 52 3PX -0.04331 -0.24742 0.00215 -0.07945 0.22245 53 3PY 0.02110 -0.03252 0.08943 -0.01373 0.12386 54 3PZ -0.07024 -0.16175 -0.04677 -0.08686 0.35801 55 4XX -0.78733 1.01445 -0.31959 -0.15144 0.89757 56 4YY -0.73423 0.88733 -0.30674 -0.16447 1.13766 57 4ZZ -0.78837 1.02354 -0.33918 -0.17393 0.89929 58 4XY -0.00318 0.02562 -0.00045 0.02791 0.02961 59 4XZ -0.01741 0.02810 -0.01100 0.00841 0.00805 60 4YZ 0.00183 0.03113 0.00868 0.04187 -0.00219 61 5 H 1S 0.08720 -0.09944 0.02928 0.04024 0.06162 62 2S -0.18565 0.14603 -0.12014 -0.09026 -0.28256 63 6 H 1S 0.08719 -0.09945 0.02930 0.04036 -0.06153 64 2S -0.18589 0.14601 -0.12016 -0.09071 0.28238 65 7 C 1S -0.19123 -0.07300 0.14512 0.25584 -0.11772 66 2S 1.22966 0.54268 -0.63398 -1.31011 0.92655 67 2PX -0.05207 -0.01532 0.00531 0.01102 -0.03723 68 2PY 0.06979 0.06632 0.00611 -0.03764 -0.08658 69 2PZ -0.03583 -0.00412 0.04880 0.08646 -0.03183 70 3S 0.46851 -0.12337 -0.41162 -1.23951 0.31523 71 3PX 0.05242 -0.27399 0.01888 0.01987 0.32901 72 3PY -0.03752 -0.04785 -0.18475 0.09216 -0.03818 73 3PZ -0.00161 -0.29371 -0.16516 -0.24570 -0.02366 74 4XX -0.77643 -0.32353 0.50696 0.99752 -0.55871 75 4YY -0.69124 -0.27506 0.44719 0.87326 -0.63979 76 4ZZ -0.76223 -0.32079 0.52714 0.98252 -0.51870 77 4XY 0.01170 0.00350 -0.02672 -0.04987 0.03216 78 4XZ -0.01762 -0.06140 -0.00857 0.06509 -0.00586 79 4YZ -0.00491 0.02029 0.00695 0.00402 -0.00788 80 8 H 1S 0.09941 0.01254 -0.08137 -0.07098 0.08952 81 2S -0.18672 -0.17306 0.01692 0.20816 -0.13702 82 9 C 1S -0.19132 -0.07302 0.14512 0.25566 0.11815 83 2S 1.23048 0.54285 -0.63401 -1.30873 -0.92877 84 2PX -0.05222 -0.01535 0.00532 0.01095 0.03725 85 2PY -0.06969 -0.06630 -0.00610 0.03778 -0.08652 86 2PZ -0.03588 -0.00413 0.04881 0.08641 0.03199 87 3S 0.46622 -0.12371 -0.41158 -1.23905 -0.31716 88 3PX 0.05143 -0.27425 0.01895 0.02039 -0.32893 89 3PY 0.03793 0.04786 0.18474 -0.09209 -0.03822 90 3PZ -0.00286 -0.29394 -0.16513 -0.24569 0.02327 91 4XX -0.77687 -0.32364 0.50699 0.99670 0.56039 92 4YY -0.69177 -0.27519 0.44721 0.87231 0.64125 93 4ZZ -0.76264 -0.32088 0.52716 0.98175 0.52037 94 4XY -0.01169 -0.00351 0.02671 0.04983 0.03223 95 4XZ -0.01772 -0.06143 -0.00857 0.06508 0.00597 96 4YZ 0.00493 -0.02030 -0.00692 -0.00398 -0.00791 97 10 H 1S 0.09949 0.01255 -0.08136 -0.07084 -0.08967 98 2S -0.18708 -0.17313 0.01692 0.20794 0.13732 99 11 H 1S 0.06190 0.03233 0.03188 0.04774 -0.07619 100 2S -0.09565 -0.01850 0.01561 -0.11204 -0.06936 101 12 H 1S 0.06190 0.03235 0.03186 0.04761 0.07626 102 2S -0.09587 -0.01856 0.01565 -0.11209 0.06922 103 13 C 1S -0.14560 -0.21555 -0.11473 -0.13176 0.11900 104 2S 0.90786 1.08843 0.64729 0.60552 -0.81931 105 2PX -0.00338 0.01852 -0.01041 -0.04728 0.01353 106 2PY -0.02245 -0.00014 -0.01532 0.01494 -0.03979 107 2PZ -0.01940 0.03380 0.03517 0.03762 -0.02203 108 3S 0.48692 0.94682 0.35335 0.53356 0.07942 109 3PX 0.01735 -0.02332 0.07106 0.18597 -0.21845 110 3PY 0.06777 0.06738 0.01884 0.02677 -0.13382 111 3PZ 0.08617 -0.04598 0.02123 -0.07443 -0.30257 112 4XX -0.57843 -0.82319 -0.44158 -0.48441 0.48284 113 4YY -0.50051 -0.70360 -0.39419 -0.42669 0.56187 114 4ZZ -0.56883 -0.80148 -0.46372 -0.45577 0.46856 115 4XY -0.00710 0.00234 0.00012 0.00628 0.01888 116 4XZ 0.00274 0.01461 -0.01212 0.01374 -0.02760 117 4YZ -0.01476 -0.01446 -0.00124 -0.04844 0.03766 118 14 H 1S 0.06200 0.06902 0.03396 0.02827 -0.03714 119 2S -0.18206 -0.21816 -0.14859 -0.26768 0.21385 120 15 H 1S 0.05447 0.05965 0.04199 0.05729 -0.08174 121 2S -0.17678 -0.22839 -0.07685 -0.01561 0.14855 122 16 C 1S -0.14562 -0.21556 -0.11475 -0.13163 -0.11925 123 2S 0.90779 1.08846 0.64747 0.60464 0.82050 124 2PX -0.00342 0.01853 -0.01040 -0.04724 -0.01359 125 2PY 0.02243 0.00013 0.01533 -0.01487 -0.03981 126 2PZ -0.01943 0.03380 0.03517 0.03759 0.02211 127 3S 0.48775 0.94707 0.35326 0.53382 -0.07831 128 3PX 0.01737 -0.02344 0.07095 0.18553 0.21864 129 3PY -0.06761 -0.06730 -0.01880 -0.02662 -0.13382 130 3PZ 0.08571 -0.04609 0.02138 -0.07470 0.30246 131 4XX -0.57848 -0.82325 -0.44166 -0.48390 -0.48379 132 4YY -0.50050 -0.70366 -0.39428 -0.42606 -0.56268 133 4ZZ -0.56879 -0.80149 -0.46382 -0.45528 -0.46948 134 4XY 0.00709 -0.00233 -0.00011 -0.00631 0.01885 135 4XZ 0.00280 0.01462 -0.01214 0.01366 0.02761 136 4YZ 0.01476 0.01444 0.00121 0.04838 0.03774 137 17 H 1S 0.06189 0.06901 0.03400 0.02825 0.03718 138 2S -0.18193 -0.21806 -0.14856 -0.26738 -0.21426 139 18 H 1S 0.05450 0.05963 0.04198 0.05715 0.08185 140 2S -0.17671 -0.22841 -0.07690 -0.01550 -0.14865 141 19 O 1S -0.01914 -0.09698 0.06217 -0.11345 -0.05535 142 2S -0.04226 -0.20539 -0.03590 -0.09092 -0.03468 143 2PX -0.03443 -0.00226 0.04231 0.04603 0.02273 144 2PY 0.00368 0.02743 -0.05073 0.07971 0.03109 145 2PZ -0.03322 -0.00119 0.03427 0.01601 0.02040 146 3S 0.27935 1.47878 -0.67545 1.52492 0.68645 147 3PX -0.02153 -0.14847 0.04667 -0.11366 0.04054 148 3PY -0.10451 -0.36498 -0.07363 -0.10065 -0.06061 149 3PZ 0.01843 -0.05682 0.08288 0.00387 -0.00982 150 4XX -0.00468 -0.26624 0.16930 -0.44017 -0.23286 151 4YY -0.07165 -0.25346 0.41477 -0.46442 -0.18906 152 4ZZ -0.03578 -0.31339 0.17573 -0.43516 -0.19946 153 4XY 0.04951 0.01885 -0.14323 0.02006 -0.03235 154 4XZ 0.06893 0.07570 0.01344 -0.13455 -0.04382 155 4YZ 0.02822 -0.01150 -0.14880 0.02490 -0.02475 156 20 O 1S -0.01877 -0.09691 0.06216 -0.11353 0.05519 157 2S -0.04172 -0.20527 -0.03592 -0.09098 0.03456 158 2PX -0.03451 -0.00227 0.04231 0.04606 -0.02266 159 2PY -0.00354 -0.02740 0.05073 -0.07976 0.03096 160 2PZ -0.03322 -0.00119 0.03426 0.01605 -0.02038 161 3S 0.27456 1.47785 -0.67525 1.52594 -0.68426 162 3PX -0.02075 -0.14830 0.04663 -0.11361 -0.04067 163 3PY 0.10376 0.36482 0.07368 0.10073 -0.06045 164 3PZ 0.01876 -0.05681 0.08284 0.00381 0.00987 165 4XX -0.00360 -0.26604 0.16926 -0.44051 0.23221 166 4YY -0.07051 -0.25323 0.41478 -0.46471 0.18839 167 4ZZ -0.03454 -0.31317 0.17564 -0.43544 0.19883 168 4XY -0.04936 -0.01881 0.14323 -0.02004 -0.03238 169 4XZ 0.06872 0.07566 0.01343 -0.13461 0.04360 170 4YZ -0.02815 0.01150 0.14874 -0.02485 -0.02479 171 21 C 1S 0.06725 -0.05270 -0.40595 0.21151 0.00017 172 2S -0.25835 0.37046 2.24834 -1.34948 -0.00108 173 2PX 0.00836 0.05114 0.11164 -0.04492 -0.00004 174 2PY -0.00003 0.00000 0.00001 -0.00001 0.00150 175 2PZ 0.00504 0.06351 0.10705 -0.04132 -0.00003 176 3S -0.67828 -0.51234 2.05274 -1.32855 -0.00105 177 3PX 0.13189 0.20290 -0.09307 -0.02950 -0.00001 178 3PY -0.00017 -0.00001 0.00001 0.00010 -0.14476 179 3PZ 0.09209 0.13856 -0.02570 -0.04793 -0.00004 180 4XX 0.21285 -0.22419 -1.53750 0.88455 0.00072 181 4YY 0.23200 -0.21282 -1.73840 0.98676 0.00078 182 4ZZ 0.22391 -0.24353 -1.56224 0.85060 0.00068 183 4XY -0.00002 -0.00001 0.00000 0.00001 -0.00711 184 4XZ -0.03895 -0.03609 -0.03271 0.07872 0.00006 185 4YZ -0.00005 -0.00001 0.00002 -0.00001 -0.00643 186 22 H 1S 0.00423 0.05872 0.08712 -0.02326 -0.00002 187 2S 0.07081 -0.04068 -0.42372 0.27733 0.00021 188 23 H 1S 0.00037 0.06941 0.08063 -0.02107 -0.00002 189 2S 0.12999 0.03745 -0.44943 0.33234 0.00027 186 187 188 189 V V V V Eigenvalues -- 4.44858 4.48935 4.64966 4.87452 1 1 C 1S 0.04272 -0.24218 -0.03737 0.11021 2 2S -0.21173 1.19028 0.30002 -0.33650 3 2PX 0.09756 -0.08946 -0.01816 0.05851 4 2PY -0.08023 -0.11207 -0.02021 -0.02656 5 2PZ 0.08307 -0.06554 -0.01300 0.07665 6 3S -0.59480 2.23776 0.13888 -3.99623 7 3PX -0.15481 0.42208 -0.08788 -1.25054 8 3PY 0.05366 0.47946 -0.09228 -0.81478 9 3PZ -0.11875 0.33629 -0.07152 -1.24675 10 4XX 0.21880 -0.88237 -0.17578 0.40022 11 4YY 0.18316 -1.09651 -0.25490 0.47303 12 4ZZ 0.22435 -0.90370 -0.16788 0.40654 13 4XY -0.10508 0.05600 0.05227 -0.12983 14 4XZ 0.07640 -0.02443 -0.04123 0.07581 15 4YZ -0.07633 0.05266 -0.00125 -0.11044 16 2 C 1S -0.31020 0.01776 0.06333 -0.39729 17 2S 1.68116 -0.20931 -0.63559 0.86929 18 2PX 0.01695 -0.06182 -0.02303 -0.03924 19 2PY -0.09742 0.04328 0.02359 -0.23823 20 2PZ 0.00164 -0.06096 -0.02872 0.00259 21 3S 2.08470 -0.18182 -0.58316 5.57608 22 3PX 0.10558 0.23124 0.07556 0.02215 23 3PY 0.20669 -0.16631 -0.01745 2.17163 24 3PZ 0.09640 0.15238 -0.18172 0.16654 25 4XX -1.20505 0.20781 0.35236 -1.24838 26 4YY -1.18913 0.11258 0.29738 -1.23879 27 4ZZ -1.30360 0.06122 0.44335 -1.26342 28 4XY 0.03522 -0.04980 0.04074 0.05449 29 4XZ -0.10804 0.04979 0.03871 -0.08153 30 4YZ -0.01146 -0.09008 0.02058 0.02980 31 3 C 1S -0.31016 -0.01763 -0.06328 0.39729 32 2S 1.68114 0.20857 0.63535 -0.86941 33 2PX 0.01699 0.06180 0.02305 0.03931 34 2PY 0.09744 0.04325 0.02358 -0.23824 35 2PZ 0.00166 0.06095 0.02870 -0.00256 36 3S 2.08444 0.18084 0.58303 -5.57581 37 3PX 0.10545 -0.23122 -0.07556 -0.02241 38 3PY -0.20669 -0.16625 -0.01750 2.17168 39 3PZ 0.09639 -0.15248 0.18175 -0.16697 40 4XX -1.20501 -0.20725 -0.35219 1.24846 41 4YY -1.18904 -0.11212 -0.29718 1.23880 42 4ZZ -1.30351 -0.06062 -0.44317 1.26343 43 4XY -0.03526 -0.04980 0.04074 0.05453 44 4XZ -0.10810 -0.04971 -0.03873 0.08150 45 4YZ 0.01138 -0.09008 0.02055 0.02982 46 4 C 1S 0.04289 0.24213 0.03738 -0.11024 47 2S -0.21266 -1.19002 -0.30004 0.33662 48 2PX 0.09760 0.08941 0.01816 -0.05853 49 2PY 0.08016 -0.11208 -0.02022 -0.02657 50 2PZ 0.08308 0.06551 0.01300 -0.07668 51 3S -0.59611 -2.23733 -0.13889 3.99627 52 3PX -0.15497 -0.42204 0.08788 1.25070 53 3PY -0.05339 0.47935 -0.09222 -0.81451 54 3PZ -0.11885 -0.33625 0.07148 1.24694 55 4XX 0.21942 0.88212 0.17579 -0.40030 56 4YY 0.18403 1.09633 0.25494 -0.47320 57 4ZZ 0.22497 0.90345 0.16789 -0.40662 58 4XY 0.10515 0.05592 0.05225 -0.12982 59 4XZ 0.07638 0.02438 0.04121 -0.07578 60 4YZ 0.07637 0.05260 -0.00127 -0.11043 61 5 H 1S 0.00539 0.07287 0.00563 -0.04269 62 2S 0.02403 -0.06612 -0.11386 -0.30477 63 6 H 1S 0.00534 -0.07285 -0.00564 0.04273 64 2S 0.02412 0.06610 0.11383 0.30480 65 7 C 1S 0.00636 0.17839 0.24160 0.21140 66 2S 0.16509 -0.98176 -0.91670 -0.15205 67 2PX -0.00812 0.01936 -0.00520 -0.08698 68 2PY -0.00336 0.09664 0.10305 0.04917 69 2PZ -0.01511 0.02680 0.11074 0.04975 70 3S -0.34597 -1.01643 -3.28311 -5.19250 71 3PX 0.09584 0.41257 -0.36037 -0.33780 72 3PY 0.12753 -0.07951 -1.05951 -1.23617 73 3PZ -0.04658 0.34420 -0.93847 -1.67724 74 4XX -0.07557 0.72314 0.85728 0.48367 75 4YY -0.01718 0.85077 0.97506 0.67541 76 4ZZ -0.02147 0.68709 0.83958 0.56749 77 4XY -0.01693 -0.02066 0.00859 0.00885 78 4XZ 0.01707 0.07022 -0.00944 -0.01513 79 4YZ 0.00892 -0.04288 -0.04808 -0.04247 80 8 H 1S 0.03107 0.03381 -0.07910 0.01535 81 2S 0.07590 0.31713 -0.14413 -0.19381 82 9 C 1S 0.00627 -0.17831 -0.24162 -0.21137 83 2S 0.16552 0.98134 0.91677 0.15201 84 2PX -0.00815 -0.01937 0.00520 0.08699 85 2PY 0.00340 0.09664 0.10305 0.04913 86 2PZ -0.01512 -0.02678 -0.11077 -0.04975 87 3S -0.34539 1.01614 3.28327 5.19214 88 3PX 0.09552 -0.41256 0.36042 0.33786 89 3PY -0.12763 -0.07953 -1.05943 -1.23581 90 3PZ -0.04671 -0.34424 0.93879 1.67731 91 4XX -0.07591 -0.72280 -0.85738 -0.48358 92 4YY -0.01759 -0.85051 -0.97515 -0.67533 93 4ZZ -0.02180 -0.68676 -0.83966 -0.56736 94 4XY 0.01692 -0.02066 0.00859 0.00885 95 4XZ 0.01701 -0.07020 0.00944 0.01515 96 4YZ -0.00894 -0.04284 -0.04805 -0.04246 97 10 H 1S 0.03105 -0.03384 0.07912 -0.01538 98 2S 0.07576 -0.31709 0.14418 0.19382 99 11 H 1S 0.05468 0.03348 0.00481 -0.08322 100 2S -0.29986 0.04603 -0.07282 -0.13434 101 12 H 1S 0.05466 -0.03351 -0.00482 0.08319 102 2S -0.29992 -0.04591 0.07290 0.13426 103 13 C 1S 0.16796 -0.21061 0.29790 -0.02102 104 2S -0.86746 1.00804 -1.24071 0.07124 105 2PX -0.01012 0.02443 0.02139 0.03682 106 2PY 0.02349 0.03248 -0.02925 -0.01345 107 2PZ -0.07698 0.03359 -0.10518 -0.09488 108 3S -1.27551 1.69311 -2.92597 2.19366 109 3PX 0.00799 -0.11093 -0.25117 -0.70015 110 3PY -0.12519 -0.16530 0.46003 -0.12995 111 3PZ 0.23328 -0.09188 0.38999 -0.65221 112 4XX 0.64198 -0.75649 1.00222 -0.04235 113 4YY 0.57636 -0.86696 1.18726 -0.08406 114 4ZZ 0.75178 -0.74144 1.07433 -0.10622 115 4XY -0.02899 0.02894 -0.00100 0.03455 116 4XZ 0.05160 0.00087 0.01519 -0.05014 117 4YZ -0.09798 0.01055 -0.07548 0.09365 118 14 H 1S -0.01870 0.00393 0.06364 -0.04796 119 2S 0.21772 -0.17518 0.41166 0.18203 120 15 H 1S -0.01389 -0.00434 -0.00314 -0.14580 121 2S 0.13787 -0.27349 0.14862 -0.16924 122 16 C 1S 0.16801 0.21049 -0.29789 0.02103 123 2S -0.86769 -1.00746 1.24070 -0.07127 124 2PX -0.01012 -0.02444 -0.02140 -0.03681 125 2PY -0.02351 0.03248 -0.02922 -0.01343 126 2PZ -0.07698 -0.03355 0.10518 0.09486 127 3S -1.27600 -1.69223 2.92586 -2.19377 128 3PX 0.00801 0.11100 0.25115 0.69991 129 3PY 0.12526 -0.16538 0.45994 -0.12981 130 3PZ 0.23331 0.09177 -0.38998 0.65236 131 4XX 0.64213 0.75603 -1.00219 0.04238 132 4YY 0.57660 0.86657 -1.18724 0.08412 133 4ZZ 0.75195 0.74094 -1.07428 0.10624 134 4XY 0.02899 0.02892 -0.00100 0.03453 135 4XZ 0.05156 -0.00090 -0.01518 0.05016 136 4YZ 0.09803 0.01049 -0.07549 0.09364 137 17 H 1S -0.01869 -0.00392 -0.06363 0.04793 138 2S 0.21775 0.17495 -0.41159 -0.18189 139 18 H 1S -0.01390 0.00438 0.00312 0.14581 140 2S 0.13798 0.27341 -0.14865 0.16920 141 19 O 1S 0.02246 0.02131 0.07046 0.15858 142 2S 0.01408 -0.04381 0.12988 0.41043 143 2PX 0.00745 -0.03175 -0.02759 -0.06403 144 2PY -0.01810 -0.02827 -0.03198 -0.06994 145 2PZ 0.01785 -0.00969 -0.01485 -0.00946 146 3S -0.30163 -0.07647 -1.41381 -3.01493 147 3PX -0.05701 -0.15151 0.21136 0.68386 148 3PY 0.08095 -0.00406 0.18131 0.45750 149 3PZ -0.09223 -0.14390 0.03792 0.20505 150 4XX 0.09219 0.15360 0.24680 0.44275 151 4YY 0.09747 0.07911 0.24802 0.51738 152 4ZZ 0.06832 0.10320 0.25740 0.55334 153 4XY -0.02037 0.06394 0.02901 -0.03263 154 4XZ 0.02575 0.09101 0.09142 -0.00221 155 4YZ -0.01582 0.05792 0.02231 0.00449 156 20 O 1S 0.02248 -0.02135 -0.07043 -0.15857 157 2S 0.01414 0.04377 -0.12983 -0.41044 158 2PX 0.00745 0.03176 0.02758 0.06403 159 2PY 0.01810 -0.02829 -0.03197 -0.06994 160 2PZ 0.01784 0.00969 0.01486 0.00948 161 3S -0.30193 0.07694 1.41345 3.01494 162 3PX -0.05689 0.15151 -0.21133 -0.68386 163 3PY -0.08102 -0.00397 0.18122 0.45752 164 3PZ -0.09211 0.14396 -0.03798 -0.20517 165 4XX 0.09220 -0.15373 -0.24672 -0.44274 166 4YY 0.09753 -0.07922 -0.24795 -0.51732 167 4ZZ 0.06836 -0.10335 -0.25732 -0.55334 168 4XY 0.02042 0.06393 0.02899 -0.03263 169 4XZ 0.02568 -0.09107 -0.09142 0.00222 170 4YZ 0.01584 0.05792 0.02230 0.00449 171 21 C 1S -0.08865 0.00002 0.00001 -0.00001 172 2S 0.39756 -0.00014 -0.00002 0.00001 173 2PX 0.04051 -0.00001 -0.00001 0.00001 174 2PY 0.00000 0.01241 0.02389 0.07390 175 2PZ -0.00769 0.00000 -0.00001 0.00000 176 3S 0.79387 -0.00023 0.00004 0.00011 177 3PX -0.21549 0.00003 0.00001 -0.00005 178 3PY 0.00002 0.15142 0.07404 0.10263 179 3PZ 0.06608 -0.00003 -0.00001 0.00000 180 4XX -0.33211 0.00010 0.00002 -0.00002 181 4YY -0.33350 0.00010 0.00003 -0.00003 182 4ZZ -0.31771 0.00009 0.00002 -0.00004 183 4XY 0.00000 -0.01474 0.01886 -0.00689 184 4XZ 0.00226 0.00001 0.00000 0.00001 185 4YZ 0.00000 0.00054 0.02227 0.04361 186 22 H 1S 0.02022 0.00000 -0.00001 0.00000 187 2S -0.02663 0.00002 -0.00001 0.00001 188 23 H 1S -0.02610 0.00001 -0.00001 -0.00001 189 2S -0.23887 0.00007 -0.00001 -0.00004 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05271 2 2S -0.06213 0.32496 3 2PX 0.00133 0.00226 0.36897 4 2PY 0.00053 0.00162 0.00011 0.41335 5 2PZ -0.00083 0.00777 0.03332 -0.00266 0.39023 6 3S -0.16067 0.24765 -0.01951 0.01122 -0.02947 7 3PX 0.00664 -0.02275 0.18140 0.01273 -0.07523 8 3PY 0.00378 -0.01622 0.01321 0.13842 -0.02579 9 3PZ 0.00494 -0.01459 -0.05969 -0.00573 0.16793 10 4XX -0.01431 -0.00947 0.00801 -0.00593 -0.00344 11 4YY -0.01700 -0.00308 -0.00428 0.01307 -0.00040 12 4ZZ -0.01611 -0.00535 -0.00689 -0.01026 -0.00256 13 4XY -0.00088 0.00123 -0.00498 0.00024 -0.01075 14 4XZ -0.00455 0.00944 -0.00068 -0.00920 -0.00219 15 4YZ -0.00203 0.00343 -0.00949 -0.00196 -0.01031 16 2 C 1S 0.01788 -0.03602 -0.05992 0.03620 -0.04301 17 2S -0.03384 0.06176 0.12167 -0.07533 0.08348 18 2PX 0.05515 -0.11750 0.00705 0.13524 -0.24261 19 2PY -0.03904 0.07544 0.13784 -0.05070 0.06401 20 2PZ 0.04364 -0.08981 -0.21176 0.08010 -0.01513 21 3S -0.00917 0.03347 0.13112 -0.04998 0.09079 22 3PX 0.01230 -0.03508 0.04973 0.06231 -0.12909 23 3PY -0.00984 0.02573 0.05357 -0.00538 0.02375 24 3PZ 0.00436 -0.01209 -0.09572 0.03266 0.02877 25 4XX -0.00196 0.00317 -0.01089 -0.00515 0.00700 26 4YY 0.00153 -0.00338 -0.00154 0.01234 -0.00144 27 4ZZ 0.00017 -0.00118 0.00180 -0.00099 -0.01328 28 4XY 0.00334 -0.00665 -0.00346 -0.00260 -0.00806 29 4XZ -0.00415 0.00766 0.00321 -0.00661 0.00046 30 4YZ 0.00299 -0.00599 -0.00806 -0.00167 -0.00180 31 3 C 1S -0.00340 0.00831 0.00083 0.01224 0.00587 32 2S 0.00823 -0.01880 -0.00174 -0.03290 -0.01501 33 2PX -0.00832 0.02655 -0.00638 0.03169 0.02711 34 2PY -0.01167 0.02675 0.00246 0.03374 0.00710 35 2PZ -0.00446 0.01368 0.02038 0.01505 -0.00551 36 3S 0.00597 -0.02038 -0.03771 -0.02416 -0.04544 37 3PX -0.00436 0.01394 -0.00491 0.01850 0.03621 38 3PY -0.00283 0.01068 0.00154 -0.00563 0.01117 39 3PZ -0.00411 0.00852 0.03958 0.02546 -0.01415 40 4XX 0.00055 -0.00122 -0.00654 -0.00245 0.00489 41 4YY -0.00184 0.00439 0.00163 0.00978 0.00043 42 4ZZ 0.00071 -0.00116 0.00388 -0.00242 -0.00350 43 4XY -0.00099 0.00185 -0.00106 0.00569 0.00147 44 4XZ 0.00063 -0.00122 0.00247 -0.00138 -0.00179 45 4YZ -0.00075 0.00145 0.00232 0.00452 -0.00111 46 4 C 1S 0.01672 -0.03254 0.00479 -0.07797 -0.00359 47 2S -0.03254 0.05577 -0.01029 0.16058 0.00090 48 2PX 0.00478 -0.01027 0.11572 -0.00847 -0.08833 49 2PY 0.07797 -0.16058 0.00853 -0.31237 -0.00038 50 2PZ -0.00360 0.00092 -0.08834 0.00042 0.08702 51 3S -0.00467 0.03450 -0.00798 0.12660 0.05752 52 3PX 0.00094 0.00533 0.08530 -0.01486 -0.03723 53 3PY 0.01400 -0.04348 0.01553 -0.09114 -0.01190 54 3PZ -0.00371 0.00940 -0.04784 -0.01854 0.07391 55 4XX 0.00249 -0.00552 0.00011 -0.00873 -0.00017 56 4YY -0.00695 0.01218 0.00108 0.00580 0.00050 57 4ZZ 0.00269 -0.00612 0.00091 -0.00925 -0.00155 58 4XY -0.00016 -0.00021 -0.01297 -0.00146 0.00018 59 4XZ 0.00058 -0.00150 0.00061 -0.00312 0.00043 60 4YZ -0.00018 -0.00010 -0.00005 0.00021 -0.01358 61 5 H 1S -0.06016 0.11224 -0.13264 -0.13079 -0.18747 62 2S -0.01303 0.02496 -0.12150 -0.11787 -0.18085 63 6 H 1S 0.01228 -0.02562 0.01876 -0.04294 0.01319 64 2S 0.01464 -0.02568 0.03389 -0.08633 0.03938 65 7 C 1S -0.00178 0.00269 0.00919 0.00007 -0.00379 66 2S 0.00265 -0.00452 -0.02100 0.00007 0.01060 67 2PX -0.00503 0.01912 0.03137 0.00231 -0.00562 68 2PY -0.00170 0.00504 0.01828 0.00155 -0.01159 69 2PZ 0.00224 -0.00609 -0.00582 -0.00214 -0.00874 70 3S 0.00362 -0.01131 -0.05397 0.00008 0.02765 71 3PX -0.00660 0.01009 0.00585 0.00333 0.00106 72 3PY -0.00256 0.00679 0.01974 -0.00115 -0.01112 73 3PZ 0.00154 -0.01149 -0.02472 -0.00222 -0.00967 74 4XX -0.00079 0.00083 0.00598 0.00039 -0.00412 75 4YY -0.00013 -0.00023 -0.00213 0.00021 0.00109 76 4ZZ -0.00029 0.00012 -0.00135 0.00021 0.00082 77 4XY 0.00016 -0.00026 0.00434 0.00101 -0.00386 78 4XZ -0.00048 0.00093 -0.00196 -0.00047 0.00187 79 4YZ 0.00029 -0.00044 -0.00517 -0.00091 0.00430 80 8 H 1S 0.00083 -0.00296 -0.02683 -0.00212 0.02058 81 2S 0.00005 -0.00132 -0.01968 -0.00411 0.00495 82 9 C 1S -0.00069 0.00137 0.01089 0.00262 -0.00738 83 2S 0.00058 -0.00173 -0.02273 -0.00401 0.01701 84 2PX -0.00297 0.00820 0.07781 0.01577 -0.05630 85 2PY -0.00009 -0.00136 -0.01163 -0.00430 0.01177 86 2PZ 0.00128 -0.00391 -0.05907 -0.01022 0.04329 87 3S 0.00390 -0.00677 -0.05255 -0.01290 0.03693 88 3PX -0.00129 0.00638 0.05986 0.01205 -0.04005 89 3PY -0.00151 0.00182 -0.02888 -0.00199 0.02421 90 3PZ 0.00188 -0.00093 -0.04678 -0.01428 0.04464 91 4XX -0.00022 0.00029 0.00077 0.00019 0.00000 92 4YY -0.00006 0.00020 -0.00040 0.00036 0.00041 93 4ZZ -0.00029 0.00039 0.00168 0.00028 -0.00081 94 4XY 0.00007 -0.00073 -0.00112 -0.00003 -0.00003 95 4XZ -0.00015 0.00017 0.00113 0.00034 -0.00070 96 4YZ -0.00021 0.00063 0.00166 0.00047 -0.00061 97 10 H 1S 0.00040 -0.00107 0.00591 -0.00079 -0.00432 98 2S 0.00059 -0.00059 0.02536 -0.00061 -0.01693 99 11 H 1S -0.00849 0.01865 0.00145 0.03521 0.00130 100 2S -0.01195 0.02528 0.01054 0.06878 0.00305 101 12 H 1S 0.01211 -0.02454 -0.02455 0.03575 -0.01201 102 2S 0.01361 -0.02472 -0.04781 0.07142 -0.01045 103 13 C 1S -0.00267 0.00503 0.00128 0.00375 0.00577 104 2S 0.00479 -0.00883 0.00214 -0.00681 -0.01508 105 2PX -0.00207 0.00444 -0.00674 0.00763 0.00881 106 2PY -0.00390 0.00856 0.02849 -0.01160 0.00380 107 2PZ -0.00786 0.01255 -0.01133 0.02367 0.02037 108 3S 0.01324 -0.02297 -0.02357 -0.03019 -0.00944 109 3PX -0.00106 0.00172 -0.00051 0.00183 0.00167 110 3PY -0.00348 0.00738 0.02761 -0.00890 -0.00192 111 3PZ -0.00485 0.00736 -0.00616 0.02432 0.00454 112 4XX -0.00029 0.00034 -0.00037 -0.00022 0.00077 113 4YY -0.00010 0.00024 0.00060 0.00192 -0.00177 114 4ZZ 0.00024 -0.00041 0.00010 -0.00197 0.00059 115 4XY 0.00007 -0.00035 -0.00023 0.00100 -0.00059 116 4XZ 0.00019 -0.00044 0.00102 -0.00088 -0.00064 117 4YZ 0.00020 -0.00082 -0.00128 0.00015 -0.00008 118 14 H 1S -0.00059 0.00017 0.00194 0.00229 -0.00061 119 2S -0.00092 -0.00024 0.00534 0.00699 -0.00763 120 15 H 1S -0.00137 0.00184 -0.00285 -0.00018 0.00657 121 2S -0.00228 0.00336 -0.01502 -0.00379 0.01956 122 16 C 1S -0.00300 0.00562 0.00514 -0.00155 0.01145 123 2S 0.00650 -0.01505 -0.01444 0.00591 -0.02805 124 2PX -0.00839 0.02187 -0.00068 -0.01087 0.03290 125 2PY -0.00131 0.00319 0.00229 0.00421 0.00689 126 2PZ -0.01208 0.03132 0.04903 -0.00702 0.02307 127 3S 0.00759 -0.01647 0.00175 -0.01090 -0.07810 128 3PX -0.00454 0.00903 -0.00129 -0.00744 0.01496 129 3PY -0.00411 0.00873 0.00735 0.00451 0.02097 130 3PZ -0.00802 0.01863 0.04076 0.00838 0.02259 131 4XX -0.00114 0.00235 -0.00086 -0.00219 0.00526 132 4YY 0.00068 -0.00152 -0.00310 0.00171 -0.00200 133 4ZZ -0.00030 0.00016 0.00630 -0.00095 -0.00133 134 4XY 0.00024 -0.00073 -0.00134 -0.00013 0.00012 135 4XZ -0.00130 0.00293 -0.00156 -0.00304 0.00928 136 4YZ 0.00054 -0.00141 -0.00384 0.00173 -0.00056 137 17 H 1S -0.00759 0.01927 0.00234 -0.01532 0.03244 138 2S -0.01116 0.02904 -0.00204 -0.02105 0.07097 139 18 H 1S 0.00158 -0.00347 0.02933 0.00309 -0.02866 140 2S 0.00142 -0.00405 0.02929 -0.00013 -0.02535 141 19 O 1S 0.00003 0.00038 -0.00238 -0.00041 0.00198 142 2S 0.00010 -0.00105 0.00425 0.00032 -0.00298 143 2PX 0.00146 -0.00392 -0.04303 -0.00710 0.03015 144 2PY 0.00082 0.00067 0.00103 -0.00082 -0.00201 145 2PZ -0.00083 0.00297 0.03260 0.00412 -0.02205 146 3S -0.00062 -0.00216 0.01710 0.00387 -0.01805 147 3PX 0.00134 -0.00261 -0.03878 -0.00824 0.03033 148 3PY 0.00076 0.00013 0.00032 -0.00031 -0.00157 149 3PZ -0.00103 0.00346 0.03012 0.00421 -0.01983 150 4XX 0.00009 -0.00010 -0.00275 -0.00069 0.00236 151 4YY 0.00004 0.00005 -0.00045 -0.00012 0.00073 152 4ZZ 0.00015 -0.00011 0.00128 -0.00009 -0.00096 153 4XY -0.00003 0.00009 0.00141 0.00026 -0.00123 154 4XZ 0.00002 -0.00004 0.00042 0.00002 -0.00035 155 4YZ -0.00002 0.00009 -0.00003 0.00013 0.00002 156 20 O 1S 0.00025 -0.00140 -0.00322 0.00047 0.00086 157 2S -0.00129 0.00318 0.00264 -0.00153 0.00027 158 2PX 0.00317 -0.01246 -0.00852 0.00185 -0.00690 159 2PY 0.00082 0.00223 0.00006 0.00070 -0.00067 160 2PZ -0.00062 0.00105 0.00173 0.00194 0.00447 161 3S 0.00114 0.00790 0.03874 -0.00181 -0.01429 162 3PX 0.00189 -0.01051 -0.01370 0.00021 -0.00372 163 3PY 0.00093 0.00179 0.00430 0.00012 -0.00182 164 3PZ -0.00173 0.00208 -0.00205 0.00177 0.00526 165 4XX -0.00008 -0.00055 -0.00230 -0.00019 0.00099 166 4YY -0.00033 -0.00005 -0.00142 -0.00003 0.00070 167 4ZZ -0.00035 0.00000 -0.00131 -0.00040 0.00115 168 4XY 0.00003 -0.00064 -0.00059 0.00017 -0.00032 169 4XZ 0.00017 0.00006 0.00018 -0.00001 0.00009 170 4YZ -0.00007 -0.00021 -0.00132 -0.00016 0.00089 171 21 C 1S -0.00034 0.00050 0.00186 -0.00057 -0.00048 172 2S 0.00067 -0.00179 -0.00525 0.00021 0.00168 173 2PX -0.00090 0.00227 0.00497 -0.00063 -0.00143 174 2PY -0.00109 0.00156 0.00104 -0.00156 0.00200 175 2PZ 0.00032 0.00003 0.00697 0.00135 -0.00801 176 3S 0.00165 -0.00332 -0.01102 0.00436 0.00234 177 3PX 0.00030 -0.00055 0.00236 -0.00139 -0.00356 178 3PY -0.00028 0.00057 0.00142 -0.00024 -0.00168 179 3PZ -0.00027 0.00123 0.01152 0.00190 -0.00960 180 4XX -0.00023 0.00067 0.00161 -0.00012 -0.00048 181 4YY 0.00009 -0.00031 -0.00023 0.00001 0.00004 182 4ZZ 0.00007 -0.00029 -0.00126 -0.00012 0.00031 183 4XY -0.00002 0.00031 -0.00120 -0.00028 0.00135 184 4XZ -0.00003 0.00015 0.00061 0.00025 -0.00047 185 4YZ 0.00011 -0.00011 0.00132 0.00029 -0.00148 186 22 H 1S -0.00094 0.00273 0.00763 0.00022 -0.00253 187 2S -0.00200 0.00547 0.01683 0.00112 -0.00554 188 23 H 1S 0.00063 -0.00138 -0.00488 -0.00007 0.00086 189 2S 0.00066 -0.00226 -0.01326 -0.00431 0.00874 6 7 8 9 10 6 3S 0.25010 7 3PX -0.00529 0.11999 8 3PY 0.00772 0.02130 0.06237 9 3PZ -0.01273 -0.06578 -0.01396 0.09330 10 4XX -0.00562 0.00526 0.00006 -0.00248 0.00092 11 4YY -0.00311 -0.00157 0.00297 0.00079 -0.00023 12 4ZZ -0.00246 -0.00263 -0.00301 0.00047 0.00022 13 4XY 0.00261 0.00016 -0.00037 -0.00330 -0.00019 14 4XZ 0.00814 -0.00040 -0.00261 -0.00111 -0.00007 15 4YZ 0.00706 -0.00159 0.00072 -0.00212 0.00003 16 2 C 1S 0.01167 -0.00739 0.00604 0.00475 -0.00161 17 2S 0.01681 0.03363 -0.00949 0.00613 0.00278 18 2PX -0.04583 0.07525 0.09235 -0.09989 0.00836 19 2PY 0.10480 0.06144 0.00969 0.00561 0.00424 20 2PZ -0.05017 -0.09000 0.03204 0.03878 -0.00521 21 3S -0.02632 0.02878 -0.00108 0.00197 0.00396 22 3PX 0.00784 0.06572 0.05178 -0.06094 0.00568 23 3PY 0.01880 0.01760 0.00218 -0.00262 0.00159 24 3PZ -0.00661 -0.05088 -0.00023 0.03337 -0.00484 25 4XX 0.00431 -0.00751 -0.00330 0.00592 -0.00025 26 4YY -0.00597 -0.00072 0.00312 -0.00082 -0.00024 27 4ZZ 0.00227 0.00471 0.00133 -0.00632 0.00025 28 4XY -0.00401 0.00042 0.00006 -0.00233 0.00028 29 4XZ 0.00598 0.00115 -0.00283 -0.00064 -0.00010 30 4YZ -0.00437 -0.00323 0.00034 0.00096 0.00001 31 3 C 1S -0.00303 -0.00672 0.00509 -0.00511 0.00018 32 2S -0.01977 0.00622 -0.01885 -0.00130 -0.00040 33 2PX -0.05037 -0.04990 -0.02125 -0.00967 -0.00314 34 2PY 0.09131 0.00083 0.05080 -0.00108 0.00096 35 2PZ -0.01050 0.00962 0.00765 -0.02947 0.00187 36 3S -0.00893 -0.00720 -0.01227 -0.00387 0.00001 37 3PX -0.03723 -0.03354 -0.01961 0.00655 -0.00305 38 3PY 0.02368 -0.00135 0.00591 0.00062 -0.00037 39 3PZ 0.01303 0.03090 0.01855 -0.02248 0.00163 40 4XX -0.00039 -0.00408 -0.00039 0.00387 0.00008 41 4YY 0.00673 0.00057 0.00498 -0.00061 -0.00015 42 4ZZ -0.00419 0.00209 -0.00247 -0.00267 0.00001 43 4XY 0.00341 0.00024 0.00201 0.00151 -0.00021 44 4XZ -0.00159 0.00231 -0.00038 -0.00107 0.00001 45 4YZ 0.00237 0.00190 0.00139 -0.00022 -0.00008 46 4 C 1S -0.00468 0.00094 -0.01400 -0.00371 0.00249 47 2S 0.03451 0.00533 0.04349 0.00939 -0.00552 48 2PX -0.00796 0.08530 -0.01551 -0.04784 0.00010 49 2PY -0.12660 0.01488 -0.09114 0.01856 0.00873 50 2PZ 0.05755 -0.03723 0.01192 0.07391 -0.00017 51 3S -0.01750 -0.01591 0.01404 0.02529 -0.00630 52 3PX -0.01591 0.04726 -0.01987 -0.03342 -0.00086 53 3PY -0.01403 0.01988 -0.01363 0.00058 0.00383 54 3PZ 0.02529 -0.03342 -0.00058 0.04481 0.00015 55 4XX -0.00630 -0.00086 -0.00383 0.00015 0.00022 56 4YY 0.01205 -0.00009 0.00269 -0.00090 -0.00029 57 4ZZ -0.00574 0.00114 -0.00259 -0.00105 0.00036 58 4XY 0.00225 -0.00623 -0.00083 0.00341 -0.00031 59 4XZ -0.00359 0.00029 -0.00186 0.00022 0.00000 60 4YZ 0.00428 0.00435 0.00192 -0.00545 0.00020 61 5 H 1S 0.11509 -0.03242 -0.03912 -0.05971 -0.00192 62 2S 0.05423 -0.01788 -0.02559 -0.05144 0.00069 63 6 H 1S -0.06039 -0.00249 -0.01989 -0.00279 0.00081 64 2S -0.06761 -0.00572 -0.03824 0.00226 0.00160 65 7 C 1S 0.00660 0.00950 -0.00149 -0.00354 -0.00071 66 2S -0.01527 -0.02241 0.00030 0.00661 0.00088 67 2PX -0.01132 0.02167 -0.01371 -0.02091 -0.00527 68 2PY 0.00913 0.01859 -0.00229 -0.01558 -0.00107 69 2PZ -0.00464 -0.01003 0.00720 0.00056 0.00439 70 3S -0.00267 -0.04286 0.01053 0.02490 0.00169 71 3PX -0.00189 0.00790 -0.00921 -0.00564 -0.00394 72 3PY 0.00725 0.01495 -0.00065 -0.01187 -0.00084 73 3PZ 0.00410 -0.01274 0.00995 0.00643 0.00308 74 4XX -0.00147 0.00315 0.00123 -0.00385 0.00026 75 4YY 0.00113 -0.00075 -0.00027 0.00119 -0.00010 76 4ZZ 0.00123 -0.00017 -0.00052 0.00131 -0.00016 77 4XY 0.00143 0.00423 0.00158 -0.00243 0.00005 78 4XZ -0.00108 -0.00206 -0.00124 0.00098 -0.00017 79 4YZ -0.00187 -0.00492 -0.00049 0.00297 -0.00001 80 8 H 1S -0.00649 -0.02163 -0.00339 0.01690 -0.00102 81 2S -0.00200 -0.01156 -0.00512 0.00921 -0.00140 82 9 C 1S 0.00207 0.00807 0.00240 -0.00513 -0.00017 83 2S 0.00404 -0.01433 -0.00315 0.01321 0.00011 84 2PX 0.03492 0.07599 0.02114 -0.03845 -0.00104 85 2PY -0.00094 -0.01106 0.00159 0.01329 0.00105 86 2PZ -0.02184 -0.05769 -0.01045 0.03310 0.00011 87 3S -0.01673 -0.04058 -0.01633 0.02603 0.00024 88 3PX 0.01874 0.05288 0.01493 -0.03147 0.00003 89 3PY 0.00029 -0.02555 0.00054 0.01795 0.00019 90 3PZ -0.02371 -0.04985 -0.01447 0.02776 -0.00002 91 4XX -0.00099 -0.00035 -0.00038 0.00045 -0.00005 92 4YY -0.00034 -0.00066 0.00015 -0.00027 0.00002 93 4ZZ 0.00145 0.00194 0.00056 -0.00077 -0.00002 94 4XY 0.00062 -0.00072 0.00100 0.00074 0.00027 95 4XZ 0.00230 0.00173 0.00120 0.00001 0.00005 96 4YZ 0.00015 0.00124 -0.00023 -0.00098 -0.00026 97 10 H 1S 0.00813 0.00940 0.00345 -0.00179 0.00094 98 2S 0.00618 0.02183 0.00528 -0.01227 0.00117 99 11 H 1S 0.05609 0.00088 0.03258 -0.00069 -0.00029 100 2S 0.06422 0.00664 0.04800 -0.00210 -0.00007 101 12 H 1S -0.06200 -0.01712 0.00229 -0.00667 -0.00145 102 2S -0.05922 -0.02896 0.00593 -0.00120 -0.00308 103 13 C 1S 0.01091 0.00010 0.00349 0.00343 0.00000 104 2S -0.02105 0.00217 -0.00597 -0.00989 0.00002 105 2PX 0.01313 -0.00580 0.01727 0.00099 0.00032 106 2PY 0.01907 0.01994 -0.00707 -0.00331 0.00082 107 2PZ 0.07871 0.00221 0.02449 0.03397 -0.00066 108 3S -0.06109 -0.01894 -0.02946 -0.00435 -0.00151 109 3PX 0.00821 -0.00075 0.00912 -0.00002 0.00052 110 3PY 0.01691 0.01748 -0.00054 -0.00540 0.00108 111 3PZ 0.04098 0.00210 0.01699 0.01557 -0.00033 112 4XX 0.00343 0.00067 0.00109 0.00115 0.00006 113 4YY 0.00111 0.00062 0.00183 -0.00139 0.00004 114 4ZZ -0.00283 -0.00075 -0.00254 0.00033 -0.00006 115 4XY -0.00078 -0.00013 0.00123 -0.00081 -0.00002 116 4XZ -0.00001 0.00164 0.00060 -0.00082 0.00009 117 4YZ 0.00127 0.00001 0.00086 0.00131 0.00003 118 14 H 1S 0.01949 0.00705 0.01408 0.00038 0.00055 119 2S 0.02803 0.01618 0.02155 -0.00398 0.00080 120 15 H 1S 0.02056 0.00050 -0.00488 0.01533 -0.00054 121 2S 0.01847 -0.01192 -0.00768 0.02316 -0.00055 122 16 C 1S 0.00523 0.00086 -0.00403 0.00806 -0.00046 123 2S -0.00899 0.00033 0.00849 -0.01522 0.00036 124 2PX 0.02771 -0.00835 -0.02936 0.02850 -0.00027 125 2PY -0.00917 -0.00778 0.00647 0.00236 -0.00009 126 2PZ 0.00220 0.01028 -0.03196 -0.00730 -0.00133 127 3S 0.01674 0.02532 0.02144 -0.03851 0.00276 128 3PX 0.00631 -0.00640 -0.01540 0.01190 -0.00006 129 3PY 0.01091 -0.00284 0.00708 0.00932 0.00007 130 3PZ -0.00610 0.00785 -0.01123 -0.00484 -0.00042 131 4XX 0.00156 -0.00185 -0.00296 0.00260 -0.00019 132 4YY -0.00276 -0.00146 -0.00003 -0.00033 -0.00015 133 4ZZ 0.00089 0.00367 0.00188 -0.00192 0.00036 134 4XY -0.00124 -0.00085 0.00104 -0.00037 -0.00004 135 4XZ 0.00203 -0.00284 -0.00235 0.00493 -0.00027 136 4YZ 0.00073 -0.00128 0.00183 0.00127 -0.00005 137 17 H 1S 0.01770 -0.00667 -0.02873 0.01867 -0.00089 138 2S 0.02303 -0.01667 -0.03781 0.03879 -0.00252 139 18 H 1S -0.01230 0.01935 0.00436 -0.03019 0.00081 140 2S -0.01121 0.01788 0.00456 -0.02564 0.00164 141 19 O 1S -0.00543 -0.00314 -0.00232 0.00044 0.00000 142 2S 0.01365 0.00674 0.00621 0.00084 0.00009 143 2PX -0.02272 -0.04386 -0.01549 0.02318 0.00031 144 2PY -0.01674 -0.00766 -0.00397 -0.01235 0.00001 145 2PZ 0.01046 0.03159 0.00332 -0.02613 -0.00068 146 3S 0.01897 0.01954 0.00641 -0.00831 -0.00044 147 3PX -0.01853 -0.03921 -0.01308 0.02231 0.00021 148 3PY -0.01304 -0.00583 -0.00226 -0.00876 0.00012 149 3PZ 0.01212 0.02959 0.00470 -0.02175 -0.00053 150 4XX -0.00048 -0.00241 -0.00063 0.00160 0.00002 151 4YY 0.00033 -0.00017 0.00018 0.00088 0.00002 152 4ZZ -0.00012 0.00105 0.00029 -0.00081 0.00007 153 4XY 0.00099 0.00170 0.00061 -0.00083 -0.00003 154 4XZ 0.00059 0.00058 0.00016 -0.00001 0.00001 155 4YZ 0.00005 -0.00005 -0.00005 0.00032 -0.00003 156 20 O 1S 0.00079 -0.00142 0.00426 0.00192 0.00007 157 2S -0.00745 -0.00210 -0.00989 -0.00330 -0.00017 158 2PX -0.01267 -0.00817 0.01627 -0.00864 0.00236 159 2PY -0.03844 -0.01578 0.00470 -0.01122 0.00047 160 2PZ 0.04573 0.02055 -0.00925 0.01854 -0.00184 161 3S 0.00170 0.02453 -0.01277 -0.01834 -0.00011 162 3PX -0.01068 -0.01123 0.01247 -0.00388 0.00200 163 3PY -0.02535 -0.00766 0.00281 -0.00921 0.00036 164 3PZ 0.03139 0.01284 -0.00864 0.01390 -0.00202 165 4XX 0.00069 -0.00147 0.00013 0.00156 0.00013 166 4YY -0.00216 -0.00173 0.00044 0.00007 0.00000 167 4ZZ -0.00044 -0.00103 -0.00032 0.00067 -0.00012 168 4XY 0.00004 -0.00020 0.00066 -0.00002 0.00009 169 4XZ -0.00101 -0.00032 -0.00012 -0.00034 -0.00002 170 4YZ 0.00163 -0.00030 -0.00037 0.00151 -0.00002 171 21 C 1S 0.00279 0.00243 -0.00033 -0.00011 -0.00014 172 2S -0.00557 -0.00496 0.00172 0.00179 0.00027 173 2PX 0.01185 0.00676 -0.00378 -0.00028 -0.00038 174 2PY 0.00972 0.00404 -0.00215 0.00347 -0.00025 175 2PZ -0.00518 0.00459 0.00088 -0.00843 -0.00017 176 3S -0.00761 -0.00954 0.00351 0.00353 0.00052 177 3PX 0.00088 0.00233 -0.00135 -0.00239 0.00000 178 3PY -0.00171 0.00068 -0.00043 -0.00243 0.00004 179 3PZ 0.00308 0.01175 0.00035 -0.00791 -0.00057 180 4XX 0.00206 0.00194 -0.00033 -0.00015 -0.00011 181 4YY 0.00078 0.00019 -0.00022 0.00015 0.00000 182 4ZZ -0.00281 -0.00202 0.00042 -0.00013 0.00010 183 4XY -0.00118 -0.00160 -0.00109 0.00084 -0.00006 184 4XZ -0.00047 0.00030 0.00028 -0.00039 -0.00001 185 4YZ -0.00189 0.00040 0.00074 -0.00206 0.00009 186 22 H 1S 0.01090 0.00930 -0.00200 -0.00084 -0.00050 187 2S 0.01797 0.01861 -0.00257 -0.00354 -0.00101 188 23 H 1S -0.01207 -0.00795 0.00186 -0.00143 0.00039 189 2S -0.01738 -0.01862 0.00056 0.00370 0.00096 11 12 13 14 15 11 4YY 0.00114 12 4ZZ -0.00019 0.00089 13 4XY 0.00000 0.00032 0.00095 14 4XZ -0.00048 0.00026 0.00017 0.00067 15 4YZ -0.00014 0.00011 0.00042 0.00028 0.00117 16 2 C 1S 0.00118 -0.00024 0.00373 -0.00330 0.00332 17 2S -0.00344 0.00008 -0.00671 0.00637 -0.00625 18 2PX 0.00220 -0.00219 0.00236 -0.00296 0.00857 19 2PY -0.01331 0.00190 0.00163 0.00724 0.00162 20 2PZ 0.00246 0.01017 0.00838 0.00074 0.00096 21 3S -0.00287 -0.00161 -0.00854 0.00402 -0.00762 22 3PX -0.00025 -0.00269 0.00000 -0.00055 0.00548 23 3PY -0.00408 -0.00056 0.00027 0.00162 0.00013 24 3PZ 0.00198 0.00448 0.00454 0.00042 -0.00162 25 4XX -0.00020 0.00012 0.00005 0.00004 0.00034 26 4YY 0.00096 -0.00047 -0.00024 -0.00056 -0.00029 27 4ZZ -0.00037 0.00030 0.00056 0.00018 0.00043 28 4XY -0.00009 0.00028 0.00027 -0.00003 0.00026 29 4XZ -0.00031 0.00010 0.00010 0.00045 -0.00003 30 4YZ 0.00002 0.00044 0.00010 0.00005 0.00013 31 3 C 1S -0.00096 -0.00025 -0.00180 -0.00008 -0.00116 32 2S 0.00214 0.00080 0.00376 0.00016 0.00224 33 2PX -0.00147 0.00075 0.00179 -0.00173 -0.01077 34 2PY -0.00422 -0.00076 -0.00591 0.00001 -0.00219 35 2PZ -0.00324 -0.00147 -0.00819 -0.00049 0.00079 36 3S 0.00135 0.00112 0.00563 0.00036 0.00433 37 3PX 0.00079 0.00046 0.00236 -0.00133 -0.00703 38 3PY -0.00088 0.00001 -0.00276 -0.00020 -0.00146 39 3PZ -0.00087 -0.00208 -0.00456 -0.00042 0.00175 40 4XX 0.00005 -0.00004 -0.00039 -0.00001 0.00032 41 4YY -0.00003 -0.00027 -0.00013 -0.00009 -0.00012 42 4ZZ -0.00001 0.00015 0.00015 -0.00001 -0.00047 43 4XY 0.00031 -0.00018 0.00009 -0.00005 0.00023 44 4XZ 0.00021 0.00003 0.00008 0.00004 0.00001 45 4YZ 0.00023 -0.00018 0.00029 -0.00004 0.00003 46 4 C 1S -0.00695 0.00269 0.00016 0.00058 0.00018 47 2S 0.01218 -0.00612 0.00021 -0.00150 0.00010 48 2PX 0.00109 0.00091 0.01297 0.00061 0.00005 49 2PY -0.00580 0.00925 -0.00145 0.00312 0.00022 50 2PZ 0.00050 -0.00155 -0.00018 0.00043 0.01358 51 3S 0.01205 -0.00574 -0.00225 -0.00359 -0.00428 52 3PX -0.00009 0.00114 0.00623 0.00029 -0.00435 53 3PY -0.00269 0.00259 -0.00083 0.00186 0.00192 54 3PZ -0.00090 -0.00106 -0.00341 0.00022 0.00545 55 4XX -0.00029 0.00036 0.00031 0.00000 -0.00020 56 4YY -0.00016 -0.00028 -0.00013 0.00023 0.00009 57 4ZZ -0.00028 0.00033 -0.00028 0.00005 -0.00003 58 4XY 0.00013 0.00028 0.00043 0.00005 0.00050 59 4XZ 0.00023 0.00005 -0.00005 0.00004 -0.00011 60 4YZ -0.00009 0.00003 0.00050 0.00011 0.00081 61 5 H 1S -0.00407 0.00550 0.00785 0.00827 0.01087 62 2S -0.00362 0.00647 0.00774 0.00608 0.01062 63 6 H 1S 0.00186 0.00080 -0.00512 -0.00002 -0.00716 64 2S -0.00151 0.00192 -0.00529 0.00049 -0.00782 65 7 C 1S 0.00004 -0.00029 0.00017 0.00039 -0.00066 66 2S -0.00016 0.00024 -0.00053 -0.00088 0.00094 67 2PX 0.00263 0.00291 0.00297 0.00048 -0.00435 68 2PY 0.00085 0.00015 0.00044 0.00018 -0.00114 69 2PZ -0.00130 -0.00243 -0.00268 0.00039 0.00363 70 3S -0.00169 0.00040 -0.00083 -0.00036 0.00243 71 3PX 0.00184 0.00224 0.00266 0.00043 -0.00313 72 3PY -0.00011 0.00090 0.00134 0.00057 -0.00123 73 3PZ -0.00116 -0.00129 -0.00150 0.00028 0.00358 74 4XX -0.00010 -0.00022 -0.00008 0.00007 0.00014 75 4YY 0.00008 0.00001 0.00001 -0.00004 -0.00004 76 4ZZ 0.00007 0.00017 0.00011 0.00001 -0.00009 77 4XY 0.00004 -0.00002 -0.00003 0.00000 0.00001 78 4XZ 0.00010 0.00012 0.00007 -0.00003 -0.00009 79 4YZ -0.00007 0.00000 0.00001 -0.00008 0.00002 80 8 H 1S 0.00002 0.00110 0.00076 -0.00068 -0.00057 81 2S 0.00026 0.00140 0.00166 -0.00025 -0.00089 82 9 C 1S -0.00007 -0.00009 0.00015 0.00014 -0.00012 83 2S 0.00011 0.00012 -0.00040 -0.00022 0.00031 84 2PX 0.00086 0.00078 0.00032 0.00094 -0.00042 85 2PY -0.00089 -0.00044 -0.00083 0.00027 0.00109 86 2PZ -0.00024 -0.00055 0.00062 -0.00048 -0.00030 87 3S 0.00068 -0.00088 -0.00199 -0.00100 0.00082 88 3PX 0.00029 0.00002 -0.00069 0.00051 0.00006 89 3PY -0.00078 0.00009 -0.00034 0.00015 0.00064 90 3PZ -0.00031 -0.00039 -0.00057 -0.00056 -0.00063 91 4XX 0.00003 -0.00002 0.00023 0.00002 -0.00018 92 4YY 0.00000 -0.00001 -0.00009 -0.00003 0.00004 93 4ZZ -0.00001 0.00004 -0.00008 0.00004 0.00003 94 4XY -0.00012 -0.00015 -0.00017 0.00000 0.00028 95 4XZ -0.00001 -0.00003 -0.00010 0.00003 0.00011 96 4YZ 0.00010 0.00014 0.00022 -0.00001 -0.00028 97 10 H 1S -0.00043 -0.00018 -0.00129 0.00016 0.00121 98 2S -0.00052 -0.00024 -0.00125 0.00024 0.00070 99 11 H 1S -0.00127 -0.00082 -0.00167 -0.00027 -0.00090 100 2S -0.00118 -0.00192 -0.00249 -0.00048 -0.00055 101 12 H 1S 0.00806 -0.00273 -0.00411 -0.00313 -0.00349 102 2S 0.00889 -0.00329 -0.00215 -0.00474 -0.00263 103 13 C 1S -0.00020 -0.00037 0.00004 0.00009 0.00021 104 2S 0.00036 0.00057 -0.00040 -0.00017 -0.00066 105 2PX 0.00065 -0.00085 -0.00037 -0.00006 0.00122 106 2PY -0.00190 0.00047 0.00034 0.00073 -0.00083 107 2PZ 0.00059 -0.00074 0.00159 0.00000 0.00019 108 3S 0.00205 0.00193 0.00050 -0.00078 -0.00335 109 3PX -0.00004 -0.00043 -0.00021 0.00014 0.00073 110 3PY -0.00223 0.00055 0.00015 0.00102 -0.00066 111 3PZ 0.00057 -0.00069 0.00145 -0.00003 0.00060 112 4XX 0.00000 -0.00005 -0.00006 0.00003 0.00020 113 4YY -0.00008 0.00000 -0.00012 0.00001 0.00000 114 4ZZ 0.00004 0.00005 0.00026 -0.00002 -0.00013 115 4XY 0.00002 0.00008 0.00008 0.00002 0.00000 116 4XZ 0.00005 -0.00005 -0.00014 0.00004 0.00038 117 4YZ -0.00008 0.00019 0.00027 0.00018 0.00006 118 14 H 1S 0.00013 -0.00008 0.00000 0.00035 0.00131 119 2S 0.00006 -0.00013 -0.00028 0.00060 0.00304 120 15 H 1S -0.00031 0.00069 0.00159 0.00023 -0.00150 121 2S -0.00064 0.00071 0.00181 0.00036 -0.00143 122 16 C 1S 0.00081 -0.00156 -0.00079 -0.00073 -0.00027 123 2S -0.00158 0.00302 0.00173 0.00157 0.00069 124 2PX 0.00138 -0.00377 -0.00102 -0.00129 -0.00015 125 2PY 0.00124 -0.00210 -0.00250 -0.00116 0.00024 126 2PZ 0.00397 -0.00733 -0.00402 -0.00607 -0.00075 127 3S -0.00435 0.00350 0.00172 0.00278 0.00357 128 3PX 0.00070 -0.00170 -0.00039 -0.00059 -0.00017 129 3PY -0.00008 -0.00119 -0.00209 -0.00026 -0.00024 130 3PZ 0.00203 -0.00434 -0.00270 -0.00305 -0.00127 131 4XX 0.00007 -0.00013 -0.00006 -0.00013 -0.00012 132 4YY 0.00035 -0.00004 0.00000 -0.00017 -0.00008 133 4ZZ -0.00033 0.00002 -0.00010 0.00024 0.00004 134 4XY 0.00002 0.00015 0.00001 0.00004 -0.00002 135 4XZ -0.00010 0.00019 0.00001 0.00024 -0.00032 136 4YZ 0.00011 0.00019 0.00008 0.00013 -0.00005 137 17 H 1S 0.00033 -0.00156 -0.00015 -0.00073 -0.00083 138 2S 0.00077 -0.00124 -0.00046 -0.00081 -0.00265 139 18 H 1S -0.00014 -0.00072 -0.00062 -0.00133 0.00077 140 2S -0.00013 -0.00169 -0.00141 -0.00151 0.00146 141 19 O 1S -0.00004 0.00000 -0.00015 -0.00004 0.00002 142 2S 0.00004 -0.00011 0.00016 0.00009 0.00007 143 2PX -0.00041 -0.00058 0.00003 -0.00051 -0.00033 144 2PY 0.00024 0.00028 0.00001 -0.00026 -0.00006 145 2PZ 0.00034 0.00066 -0.00025 0.00007 -0.00020 146 3S 0.00028 0.00054 0.00178 0.00022 -0.00067 147 3PX -0.00031 -0.00046 -0.00025 -0.00043 -0.00026 148 3PY 0.00018 0.00004 -0.00020 -0.00024 0.00007 149 3PZ 0.00030 0.00051 -0.00043 0.00015 -0.00008 150 4XX -0.00002 -0.00001 -0.00007 -0.00002 0.00004 151 4YY -0.00002 -0.00004 -0.00007 0.00000 0.00003 152 4ZZ -0.00002 -0.00003 -0.00009 0.00001 0.00008 153 4XY 0.00003 0.00003 0.00002 0.00002 0.00001 154 4XZ 0.00000 0.00000 0.00001 0.00001 0.00001 155 4YZ 0.00002 0.00000 0.00006 0.00000 -0.00005 156 20 O 1S -0.00006 -0.00013 0.00001 -0.00007 0.00018 157 2S 0.00022 0.00056 0.00003 0.00008 -0.00030 158 2PX -0.00167 -0.00254 -0.00169 -0.00035 0.00253 159 2PY 0.00014 0.00020 -0.00006 -0.00047 0.00051 160 2PZ 0.00100 0.00209 0.00139 0.00009 -0.00235 161 3S 0.00019 0.00009 -0.00011 0.00016 -0.00123 162 3PX -0.00128 -0.00180 -0.00141 -0.00017 0.00239 163 3PY 0.00012 0.00005 -0.00014 -0.00034 0.00031 164 3PZ 0.00108 0.00199 0.00138 0.00012 -0.00209 165 4XX -0.00005 -0.00002 -0.00009 0.00000 0.00014 166 4YY 0.00002 0.00003 0.00000 -0.00002 0.00005 167 4ZZ 0.00001 0.00007 0.00009 0.00001 -0.00008 168 4XY -0.00007 -0.00009 -0.00006 0.00000 0.00010 169 4XZ 0.00001 0.00003 0.00001 -0.00002 -0.00002 170 4YZ 0.00000 0.00006 0.00002 0.00001 -0.00002 171 21 C 1S -0.00001 -0.00005 0.00008 0.00009 -0.00010 172 2S -0.00017 0.00000 -0.00016 -0.00011 0.00026 173 2PX 0.00030 0.00020 0.00013 0.00023 -0.00037 174 2PY -0.00004 -0.00020 -0.00006 0.00024 -0.00019 175 2PZ 0.00010 0.00011 0.00029 0.00014 -0.00024 176 3S -0.00031 -0.00026 -0.00027 -0.00021 0.00048 177 3PX -0.00001 0.00012 0.00013 0.00011 -0.00014 178 3PY 0.00003 -0.00003 -0.00009 0.00008 0.00011 179 3PZ 0.00029 0.00067 0.00046 0.00021 -0.00057 180 4XX 0.00009 0.00013 0.00005 0.00004 -0.00009 181 4YY -0.00002 0.00000 -0.00001 -0.00002 -0.00002 182 4ZZ -0.00006 -0.00011 -0.00004 -0.00001 0.00009 183 4XY 0.00004 0.00008 0.00006 -0.00002 -0.00010 184 4XZ 0.00002 0.00001 0.00002 0.00000 -0.00001 185 4YZ -0.00003 -0.00004 -0.00007 -0.00001 0.00012 186 22 H 1S 0.00037 0.00047 0.00021 0.00017 -0.00044 187 2S 0.00070 0.00082 0.00047 0.00027 -0.00086 188 23 H 1S -0.00023 -0.00041 -0.00014 -0.00006 0.00038 189 2S -0.00051 -0.00114 -0.00053 -0.00017 0.00089 16 17 18 19 20 16 2 C 1S 2.05499 17 2S -0.06133 0.32633 18 2PX 0.00315 -0.00484 0.35439 19 2PY 0.00191 0.00376 -0.02302 0.41151 20 2PZ 0.00214 0.00093 0.04001 0.00391 0.38399 21 3S -0.19781 0.29070 0.01225 -0.00351 -0.02807 22 3PX -0.00758 0.01604 0.19637 0.01982 -0.03217 23 3PY -0.00758 -0.00820 -0.00467 0.13002 -0.01758 24 3PZ 0.00298 -0.00462 -0.04853 -0.01429 0.17020 25 4XX -0.01132 -0.01296 -0.00889 0.00494 -0.00137 26 4YY -0.01838 0.00158 0.00429 -0.02195 -0.00252 27 4ZZ -0.01398 -0.00730 0.00781 0.01079 0.00470 28 4XY 0.00162 -0.00345 0.00761 0.00005 0.00415 29 4XZ -0.00249 0.00560 -0.00453 0.00528 -0.00116 30 4YZ -0.00081 0.00153 0.00335 -0.00229 0.01081 31 3 C 1S -0.00468 0.00678 0.00443 0.01024 -0.00218 32 2S 0.00678 -0.01943 -0.01493 -0.02846 0.00306 33 2PX 0.00444 -0.01494 -0.09410 -0.02688 0.03865 34 2PY -0.01024 0.02846 0.02687 0.03618 -0.01453 35 2PZ -0.00218 0.00306 0.03865 0.01452 -0.06998 36 3S 0.02825 -0.03182 0.02299 -0.03182 0.02406 37 3PX 0.00346 -0.01217 -0.08552 -0.02906 0.03407 38 3PY -0.01062 0.00751 -0.01954 -0.01165 -0.01762 39 3PZ -0.00234 0.00645 0.04464 0.01710 -0.05610 40 4XX -0.00045 -0.00045 0.00092 -0.00052 -0.00105 41 4YY -0.00084 0.00068 0.00196 0.00122 -0.00053 42 4ZZ -0.00046 0.00014 -0.00232 -0.00074 0.00066 43 4XY 0.00044 -0.00070 0.00076 -0.00097 0.00146 44 4XZ 0.00005 0.00038 0.00001 0.00024 0.00002 45 4YZ -0.00001 0.00004 0.00161 0.00042 0.00128 46 4 C 1S -0.00340 0.00823 -0.00832 0.01167 -0.00446 47 2S 0.00831 -0.01879 0.02655 -0.02675 0.01369 48 2PX 0.00083 -0.00174 -0.00638 -0.00246 0.02038 49 2PY -0.01224 0.03290 -0.03169 0.03374 -0.01505 50 2PZ 0.00587 -0.01501 0.02711 -0.00710 -0.00551 51 3S -0.00303 -0.01977 -0.05034 -0.09132 -0.01050 52 3PX -0.00672 0.00622 -0.04990 -0.00085 0.00961 53 3PY -0.00510 0.01885 0.02123 0.05079 -0.00766 54 3PZ -0.00511 -0.00130 -0.00966 0.00106 -0.02947 55 4XX 0.00018 -0.00040 -0.00314 -0.00096 0.00187 56 4YY -0.00096 0.00214 -0.00147 0.00421 -0.00324 57 4ZZ -0.00025 0.00080 0.00075 0.00076 -0.00147 58 4XY 0.00180 -0.00376 -0.00179 -0.00591 0.00819 59 4XZ -0.00009 0.00016 -0.00173 -0.00001 -0.00049 60 4YZ 0.00116 -0.00224 0.01077 -0.00219 -0.00079 61 5 H 1S 0.01338 -0.02791 0.03271 -0.00421 0.03215 62 2S 0.01887 -0.03229 0.07741 0.00143 0.06794 63 6 H 1S -0.00753 0.01707 -0.03031 0.01510 -0.01497 64 2S -0.01234 0.02410 -0.06563 0.03044 -0.02984 65 7 C 1S -0.00195 0.00260 -0.00844 -0.00428 0.00245 66 2S 0.00085 -0.01172 0.01025 0.00287 -0.00673 67 2PX 0.00438 -0.00254 -0.10007 -0.03474 0.05651 68 2PY -0.00057 0.00518 -0.02519 -0.01767 0.00962 69 2PZ -0.00771 0.01090 0.08812 0.02312 -0.05947 70 3S 0.01939 -0.00898 0.03369 0.03756 0.01772 71 3PX -0.00116 0.00241 -0.06898 -0.02648 0.05827 72 3PY 0.00042 0.00593 -0.01876 0.00967 0.01997 73 3PZ 0.00289 0.00279 0.07191 0.01844 -0.02544 74 4XX -0.00166 0.00291 0.00639 0.00236 -0.00506 75 4YY -0.00015 -0.00072 -0.00200 -0.00233 0.00114 76 4ZZ 0.00005 -0.00093 -0.00300 -0.00031 0.00308 77 4XY -0.00065 0.00175 0.00232 -0.00081 -0.00135 78 4XZ 0.00087 -0.00215 -0.00444 -0.00155 0.00101 79 4YZ 0.00069 -0.00189 -0.00161 0.00050 0.00103 80 8 H 1S 0.00600 -0.01492 -0.02504 -0.00206 0.02148 81 2S 0.00674 -0.01323 -0.02736 -0.00706 0.02822 82 9 C 1S -0.00096 0.00324 0.00345 0.00441 -0.00066 83 2S 0.00309 -0.00397 -0.00801 -0.00651 0.00422 84 2PX -0.00602 0.01970 0.00550 0.00668 -0.00167 85 2PY -0.00166 0.00257 0.02186 0.01611 -0.01217 86 2PZ 0.00543 -0.01608 -0.01141 -0.00646 0.00573 87 3S -0.00390 -0.01547 -0.01235 -0.04106 -0.01991 88 3PX -0.00525 0.01582 0.01447 0.00809 -0.01702 89 3PY 0.00344 -0.00096 0.00298 0.01500 0.01066 90 3PZ 0.00095 -0.01385 -0.02188 -0.00945 -0.00461 91 4XX -0.00015 0.00009 -0.00100 0.00029 0.00082 92 4YY 0.00008 -0.00002 0.00029 -0.00010 -0.00048 93 4ZZ -0.00011 0.00080 0.00016 0.00085 0.00001 94 4XY -0.00037 0.00017 0.00560 0.00230 -0.00325 95 4XZ -0.00016 0.00052 0.00162 0.00076 -0.00149 96 4YZ 0.00043 -0.00030 -0.00505 -0.00154 0.00330 97 10 H 1S -0.00217 0.00570 0.01886 0.00820 -0.01269 98 2S -0.00428 0.00822 0.02244 0.01240 -0.02171 99 11 H 1S -0.00252 0.00795 0.01088 0.00924 -0.00291 100 2S -0.00361 0.01394 0.03432 0.02541 -0.00578 101 12 H 1S -0.05969 0.11295 0.02942 -0.26416 -0.02262 102 2S -0.01311 0.02597 0.00928 -0.24494 -0.02196 103 13 C 1S -0.00202 0.00420 0.00310 0.00914 0.00489 104 2S 0.00459 -0.00918 -0.00432 -0.01813 -0.01663 105 2PX -0.00180 0.00337 0.00565 0.00361 0.00159 106 2PY -0.01024 0.02612 0.00236 0.03529 0.03068 107 2PZ -0.00336 0.01374 0.00368 0.00754 0.02387 108 3S -0.00082 -0.01381 -0.04768 -0.07650 0.00219 109 3PX 0.00044 0.00408 0.00897 0.00860 -0.00185 110 3PY -0.00685 0.01928 0.00922 0.05188 0.01857 111 3PZ 0.00016 0.00716 0.01325 0.00332 0.01589 112 4XX -0.00043 0.00105 0.00160 0.00085 -0.00003 113 4YY -0.00057 0.00088 0.00257 0.00192 0.00053 114 4ZZ 0.00018 -0.00091 -0.00295 -0.00150 0.00092 115 4XY -0.00034 0.00060 -0.00054 0.00070 0.00295 116 4XZ -0.00007 0.00012 0.00227 0.00068 -0.00232 117 4YZ -0.00151 0.00341 0.00257 0.00454 0.00723 118 14 H 1S -0.00421 0.01109 0.01223 0.01109 0.01091 119 2S -0.00628 0.01442 0.02776 0.02015 0.01333 120 15 H 1S -0.00194 0.00810 -0.00892 0.00400 0.02445 121 2S -0.00257 0.00829 -0.01196 0.01248 0.03388 122 16 C 1S 0.01252 -0.02297 -0.02143 -0.02956 -0.05184 123 2S -0.02336 0.03914 0.04299 0.05548 0.10796 124 2PX 0.01708 -0.03373 0.00050 -0.02749 -0.08299 125 2PY 0.02350 -0.04868 -0.02058 -0.03157 -0.11041 126 2PZ 0.06431 -0.13740 -0.10107 -0.12208 -0.23452 127 3S 0.00258 0.02396 0.09359 0.11182 0.08683 128 3PX 0.00270 -0.01328 -0.00003 -0.01603 -0.03734 129 3PY 0.00571 -0.01148 -0.01359 0.00260 -0.05339 130 3PZ 0.01309 -0.04402 -0.04350 -0.05775 -0.11715 131 4XX 0.00197 -0.00450 -0.00736 -0.00167 -0.00375 132 4YY 0.00081 -0.00222 -0.00072 -0.00983 -0.00224 133 4ZZ -0.00456 0.00848 0.00573 0.00739 0.00103 134 4XY -0.00115 0.00204 -0.00143 -0.00103 0.00361 135 4XZ -0.00264 0.00524 -0.00785 0.00344 0.00571 136 4YZ -0.00410 0.00767 0.00393 -0.00341 0.00869 137 17 H 1S 0.00809 -0.01963 -0.02500 -0.00184 -0.02345 138 2S 0.01421 -0.02688 -0.08199 -0.01218 -0.02899 139 18 H 1S 0.00810 -0.02346 -0.00301 -0.00515 -0.02613 140 2S 0.01255 -0.02988 0.00775 -0.01032 -0.05902 141 19 O 1S -0.00022 -0.00083 -0.00029 -0.00057 -0.00038 142 2S -0.00032 0.00189 0.00260 0.00159 -0.00241 143 2PX 0.00196 -0.01053 -0.00511 -0.00636 0.00385 144 2PY 0.00012 -0.00069 -0.00506 -0.00592 0.00207 145 2PZ -0.00038 0.00618 -0.01086 -0.00506 0.00367 146 3S 0.00417 0.00260 -0.00467 0.00354 0.01629 147 3PX 0.00087 -0.00950 -0.00800 -0.00668 0.00037 148 3PY -0.00084 -0.00063 -0.00068 -0.00534 -0.00212 149 3PZ -0.00100 0.00695 -0.00653 -0.00313 0.00013 150 4XX 0.00013 -0.00070 -0.00054 -0.00032 -0.00035 151 4YY -0.00035 0.00001 0.00039 0.00001 -0.00100 152 4ZZ -0.00059 0.00049 0.00161 0.00047 -0.00143 153 4XY 0.00006 0.00032 -0.00006 -0.00005 0.00023 154 4XZ -0.00001 0.00012 0.00024 0.00009 -0.00015 155 4YZ 0.00000 -0.00005 -0.00046 -0.00022 0.00048 156 20 O 1S -0.00006 0.00124 0.00404 0.00016 0.00063 157 2S 0.00144 -0.00357 -0.00922 -0.00011 0.00160 158 2PX -0.00871 0.01382 0.06018 0.01144 -0.01992 159 2PY -0.00185 0.00158 0.00860 -0.00100 -0.00434 160 2PZ 0.00815 -0.00917 -0.05232 -0.01312 0.02773 161 3S -0.00560 -0.00092 -0.01762 -0.00057 -0.01791 162 3PX -0.00393 0.01001 0.05169 0.01067 -0.01445 163 3PY -0.00167 0.00082 0.00514 -0.00137 -0.00722 164 3PZ 0.00725 -0.00761 -0.04912 -0.01409 0.03125 165 4XX 0.00024 -0.00022 0.00249 0.00102 -0.00083 166 4YY 0.00041 0.00028 0.00014 -0.00053 0.00077 167 4ZZ 0.00077 -0.00013 -0.00221 -0.00025 0.00242 168 4XY -0.00030 0.00069 0.00263 0.00048 -0.00036 169 4XZ 0.00009 -0.00043 -0.00078 -0.00004 0.00006 170 4YZ 0.00035 -0.00059 -0.00104 0.00015 0.00079 171 21 C 1S 0.00031 0.00016 -0.00230 -0.00028 0.00028 172 2S -0.00014 0.00012 0.00528 0.00125 -0.00036 173 2PX 0.00106 -0.00104 -0.00789 -0.00129 0.00106 174 2PY 0.00029 -0.00035 -0.00362 0.00069 -0.00186 175 2PZ -0.00089 0.00172 -0.00117 -0.00103 0.00274 176 3S -0.00167 -0.00067 0.01412 0.00313 -0.00049 177 3PX 0.00070 0.00067 -0.00054 0.00011 0.00161 178 3PY -0.00010 0.00080 0.00120 -0.00034 -0.00116 179 3PZ -0.00012 0.00145 -0.01063 -0.00170 0.00866 180 4XX 0.00047 -0.00028 -0.00260 -0.00032 0.00062 181 4YY 0.00012 -0.00014 -0.00035 -0.00024 0.00036 182 4ZZ -0.00034 0.00032 0.00261 0.00051 -0.00089 183 4XY 0.00036 -0.00075 -0.00234 -0.00068 0.00100 184 4XZ -0.00011 0.00015 0.00004 -0.00017 -0.00005 185 4YZ -0.00050 0.00078 0.00242 0.00047 -0.00097 186 22 H 1S 0.00142 -0.00087 -0.01077 -0.00153 0.00282 187 2S 0.00191 -0.00083 -0.02156 -0.00370 0.00565 188 23 H 1S -0.00145 0.00102 0.00985 0.00186 -0.00338 189 2S -0.00191 0.00051 0.01930 0.00327 -0.01360 21 22 23 24 25 21 3S 0.30063 22 3PX 0.02129 0.12487 23 3PY 0.00563 0.00624 0.05321 24 3PZ -0.02581 -0.05271 -0.01514 0.09659 25 4XX -0.01129 -0.00518 0.00167 0.00075 0.00149 26 4YY 0.00386 0.00114 -0.00652 -0.00038 -0.00052 27 4ZZ -0.00678 0.00449 0.00330 -0.00006 0.00007 28 4XY -0.00321 0.00319 -0.00011 0.00028 0.00000 29 4XZ 0.00351 -0.00169 0.00145 0.00063 -0.00001 30 4YZ 0.00060 0.00006 -0.00162 0.00357 -0.00014 31 3 C 1S 0.02825 0.00346 0.01062 -0.00234 -0.00045 32 2S -0.03182 -0.01217 -0.00751 0.00645 -0.00045 33 2PX 0.02300 -0.08553 0.01955 0.04464 0.00092 34 2PY 0.03183 0.02905 -0.01164 -0.01710 0.00052 35 2PZ 0.02405 0.03407 0.01761 -0.05610 -0.00105 36 3S -0.04410 0.00580 -0.00615 0.01062 0.00048 37 3PX 0.00581 -0.07056 0.00673 0.04022 0.00074 38 3PY 0.00615 -0.00673 -0.01300 -0.00672 0.00022 39 3PZ 0.01062 0.04023 0.00671 -0.04212 -0.00188 40 4XX 0.00048 0.00074 -0.00022 -0.00188 0.00045 41 4YY 0.00050 0.00168 -0.00039 -0.00021 -0.00016 42 4ZZ 0.00055 -0.00204 0.00018 0.00145 -0.00017 43 4XY -0.00203 0.00098 -0.00099 0.00105 -0.00001 44 4XZ -0.00018 -0.00004 -0.00026 -0.00010 -0.00019 45 4YZ -0.00050 0.00116 0.00007 0.00136 -0.00007 46 4 C 1S 0.00597 -0.00436 0.00283 -0.00411 0.00055 47 2S -0.02039 0.01395 -0.01068 0.00852 -0.00122 48 2PX -0.03770 -0.00490 -0.00152 0.03958 -0.00654 49 2PY 0.02415 -0.01849 -0.00564 -0.02545 0.00245 50 2PZ -0.04547 0.03621 -0.01117 -0.01414 0.00490 51 3S -0.00893 -0.03722 -0.02368 0.01302 -0.00039 52 3PX -0.00719 -0.03354 0.00136 0.03089 -0.00408 53 3PY 0.01227 0.01960 0.00590 -0.01855 0.00039 54 3PZ -0.00388 0.00655 -0.00062 -0.02248 0.00387 55 4XX 0.00001 -0.00305 0.00037 0.00162 0.00008 56 4YY 0.00135 0.00079 0.00088 -0.00087 0.00005 57 4ZZ 0.00112 0.00046 -0.00001 -0.00208 -0.00004 58 4XY -0.00563 -0.00236 -0.00276 0.00457 0.00039 59 4XZ 0.00037 -0.00133 0.00020 -0.00042 -0.00001 60 4YZ -0.00433 0.00703 -0.00146 -0.00175 -0.00032 61 5 H 1S -0.05771 0.01770 -0.01040 0.00730 0.00307 62 2S -0.05898 0.03769 -0.01145 0.01283 0.00157 63 6 H 1S 0.04153 -0.02563 0.00659 -0.01358 0.00034 64 2S 0.04889 -0.04372 0.01573 -0.01523 0.00109 65 7 C 1S 0.00479 0.00167 -0.00191 0.00396 -0.00149 66 2S 0.00189 -0.00231 0.00686 -0.00722 0.00264 67 2PX -0.00880 -0.06592 -0.01521 0.05403 -0.00496 68 2PY -0.00295 -0.01541 -0.00271 0.01962 -0.00346 69 2PZ 0.03434 0.06243 0.01960 -0.05024 0.00291 70 3S 0.00633 0.00809 0.01663 -0.00659 0.00472 71 3PX -0.01131 -0.04890 -0.01405 0.04815 -0.00307 72 3PY -0.00142 -0.01363 -0.00006 0.01788 -0.00193 73 3PZ 0.01276 0.04702 0.01041 -0.03220 0.00247 74 4XX 0.00712 0.00462 0.00312 -0.00457 -0.00044 75 4YY -0.00221 -0.00123 -0.00109 0.00142 0.00004 76 4ZZ -0.00431 -0.00194 -0.00251 0.00257 0.00018 77 4XY -0.00026 0.00166 -0.00187 -0.00108 -0.00038 78 4XZ -0.00174 -0.00304 -0.00075 0.00144 0.00023 79 4YZ 0.00001 -0.00253 0.00115 -0.00021 0.00043 80 8 H 1S -0.01940 -0.02450 -0.00643 0.01187 0.00237 81 2S -0.02511 -0.02492 -0.01126 0.01827 0.00128 82 9 C 1S -0.00040 0.00317 -0.00096 -0.00133 -0.00050 83 2S -0.00631 -0.00581 -0.00158 0.00434 0.00121 84 2PX -0.01557 0.01646 -0.02125 -0.00020 -0.00642 85 2PY 0.00887 0.01834 0.00077 -0.01981 0.00219 86 2PZ 0.00404 -0.02242 0.01484 -0.00081 0.00551 87 3S -0.00131 -0.00672 -0.00009 -0.00727 0.00314 88 3PX -0.00104 0.01960 -0.01035 -0.00998 -0.00457 89 3PY 0.00791 -0.00145 0.00611 -0.00096 0.00247 90 3PZ 0.00824 -0.02260 0.01130 -0.00260 0.00448 91 4XX 0.00048 -0.00095 0.00073 0.00042 0.00002 92 4YY 0.00091 0.00000 0.00033 -0.00013 0.00001 93 4ZZ -0.00076 0.00059 -0.00107 -0.00013 -0.00011 94 4XY 0.00075 0.00377 0.00101 -0.00331 0.00023 95 4XZ -0.00094 0.00169 -0.00101 -0.00148 -0.00002 96 4YZ -0.00172 -0.00388 -0.00112 0.00305 -0.00021 97 10 H 1S 0.00326 0.01990 -0.00386 -0.01165 -0.00039 98 2S 0.00516 0.02251 -0.00369 -0.01651 -0.00119 99 11 H 1S 0.00543 0.01174 -0.00990 -0.00326 -0.00021 100 2S 0.01443 0.02815 -0.00401 -0.00904 -0.00090 101 12 H 1S 0.11235 0.00498 -0.08410 -0.00405 -0.00852 102 2S 0.03320 -0.01110 -0.07232 0.00217 -0.00501 103 13 C 1S 0.00385 0.00368 0.00396 0.00182 0.00030 104 2S -0.00945 -0.00480 -0.00899 -0.00699 -0.00104 105 2PX 0.01291 -0.00201 0.00015 -0.00416 0.00016 106 2PY 0.02808 0.00942 0.01240 0.02231 0.00101 107 2PZ -0.00623 0.01452 -0.02514 0.02494 0.00235 108 3S -0.01019 -0.04237 -0.02365 0.01384 -0.00084 109 3PX 0.00770 0.00407 0.00201 -0.00494 0.00010 110 3PY 0.01837 0.01155 0.01565 0.00894 0.00038 111 3PZ -0.00340 0.01370 -0.01143 0.01345 0.00079 112 4XX 0.00059 0.00185 -0.00079 -0.00002 0.00012 113 4YY 0.00051 0.00138 0.00036 -0.00117 -0.00021 114 4ZZ -0.00049 -0.00227 0.00067 0.00161 0.00010 115 4XY 0.00113 -0.00075 0.00018 0.00084 -0.00020 116 4XZ -0.00028 0.00192 0.00021 -0.00237 -0.00014 117 4YZ 0.00211 0.00124 0.00039 0.00342 -0.00004 118 14 H 1S 0.01101 0.00908 -0.00455 0.00278 -0.00024 119 2S 0.01060 0.02205 -0.00342 -0.00199 -0.00114 120 15 H 1S -0.00359 -0.00075 -0.00943 0.02498 0.00137 121 2S 0.00099 -0.00617 -0.00177 0.02867 0.00250 122 16 C 1S -0.00158 -0.00447 -0.00708 -0.00574 0.00165 123 2S 0.01520 0.01064 0.01664 0.02430 -0.00383 124 2PX -0.03857 0.00011 -0.00297 -0.01549 0.00730 125 2PY -0.03620 -0.00744 -0.01298 -0.05084 0.00065 126 2PZ -0.11064 -0.03885 -0.01884 -0.09077 0.00545 127 3S 0.00025 0.04851 0.02853 -0.00063 -0.00365 128 3PX -0.01153 -0.00164 0.00036 -0.00754 0.00317 129 3PY -0.00988 -0.00133 -0.00475 -0.02377 0.00081 130 3PZ -0.02319 -0.01622 -0.00275 -0.04787 0.00129 131 4XX -0.00464 -0.00411 0.00008 0.00009 0.00055 132 4YY -0.00177 -0.00125 -0.00342 -0.00014 -0.00011 133 4ZZ 0.00861 0.00455 0.00229 -0.00148 -0.00043 134 4XY 0.00249 -0.00119 -0.00060 0.00105 -0.00026 135 4XZ 0.00331 -0.00505 0.00034 0.00512 0.00024 136 4YZ 0.00613 0.00155 -0.00276 0.00415 -0.00030 137 17 H 1S -0.03206 -0.01668 0.00582 0.00220 0.00458 138 2S -0.04475 -0.04620 -0.00375 0.01692 0.00610 139 18 H 1S -0.01620 0.00408 0.00731 -0.02954 -0.00244 140 2S -0.01438 0.01446 0.00677 -0.04306 -0.00103 141 19 O 1S 0.00478 0.00034 0.00292 -0.00037 0.00005 142 2S -0.01174 0.00062 -0.00710 -0.00261 0.00009 143 2PX 0.01340 -0.00598 0.01719 0.00465 0.00284 144 2PY 0.01504 -0.01029 0.00351 0.00627 -0.00057 145 2PZ -0.00940 -0.00676 -0.01291 0.01134 -0.00300 146 3S -0.02205 -0.00577 -0.01075 0.01418 -0.00127 147 3PX 0.00990 -0.00764 0.01269 0.00164 0.00285 148 3PY 0.01203 -0.00555 0.00296 0.00118 -0.00037 149 3PZ -0.00810 -0.00205 -0.01200 0.00637 -0.00270 150 4XX -0.00027 -0.00061 0.00014 -0.00022 0.00027 151 4YY -0.00009 0.00059 -0.00005 -0.00109 0.00006 152 4ZZ 0.00112 0.00155 0.00034 -0.00116 -0.00011 153 4XY -0.00078 -0.00003 -0.00066 0.00012 -0.00012 154 4XZ -0.00042 0.00039 -0.00024 -0.00009 -0.00002 155 4YZ -0.00012 -0.00021 0.00012 0.00030 -0.00002 156 20 O 1S -0.00072 -0.00230 -0.00275 -0.00410 0.00035 157 2S 0.00713 0.00370 0.00818 0.00912 -0.00046 158 2PX 0.06015 0.03304 0.03526 -0.03603 -0.00294 159 2PY 0.03805 -0.01208 0.00553 -0.01762 -0.00032 160 2PZ -0.09379 -0.02383 -0.05511 0.04421 0.00201 161 3S 0.00111 0.00863 0.00729 0.00833 -0.00246 162 3PX 0.04693 0.02864 0.02790 -0.02875 -0.00148 163 3PY 0.02465 -0.00709 0.00345 -0.01326 -0.00033 164 3PZ -0.06965 -0.02554 -0.04139 0.04032 0.00128 165 4XX -0.00102 0.00166 -0.00027 -0.00089 0.00033 166 4YY 0.00234 -0.00115 0.00011 -0.00071 -0.00001 167 4ZZ 0.00016 -0.00189 0.00023 0.00145 -0.00001 168 4XY 0.00189 0.00172 0.00110 -0.00119 -0.00010 169 4XZ 0.00061 -0.00060 0.00050 0.00008 -0.00002 170 4YZ -0.00343 -0.00027 -0.00176 0.00116 0.00021 171 21 C 1S -0.00427 -0.00077 -0.00191 0.00078 0.00004 172 2S 0.00569 0.00092 0.00097 -0.00391 0.00020 173 2PX -0.01577 -0.00103 -0.00453 0.00865 0.00021 174 2PY -0.00790 0.00267 0.00141 0.00228 0.00035 175 2PZ 0.01037 -0.00060 0.00641 0.00421 -0.00101 176 3S 0.00771 0.00509 0.00322 -0.00671 0.00069 177 3PX -0.00049 0.00104 0.00155 0.00251 -0.00030 178 3PY 0.00407 0.00170 0.00206 -0.00055 -0.00023 179 3PZ -0.00685 -0.00525 -0.00533 0.00993 -0.00113 180 4XX -0.00398 -0.00129 -0.00246 0.00156 0.00006 181 4YY -0.00117 0.00005 -0.00051 0.00071 -0.00003 182 4ZZ 0.00503 0.00109 0.00301 -0.00210 -0.00004 183 4XY -0.00072 -0.00172 -0.00061 0.00133 0.00015 184 4XZ 0.00050 -0.00014 -0.00009 -0.00040 -0.00006 185 4YZ 0.00382 0.00104 0.00135 -0.00158 -0.00024 186 22 H 1S -0.01834 -0.00436 -0.01006 0.00827 0.00012 187 2S -0.02970 -0.00958 -0.01785 0.01473 -0.00027 188 23 H 1S 0.02159 0.00373 0.01273 -0.00671 -0.00017 189 2S 0.03437 0.00893 0.02261 -0.01664 0.00052 26 27 28 29 30 26 4YY 0.00186 27 4ZZ -0.00073 0.00145 28 4XY -0.00013 0.00035 0.00042 29 4XZ -0.00039 0.00006 -0.00009 0.00069 30 4YZ 0.00011 0.00004 0.00027 -0.00008 0.00065 31 3 C 1S -0.00084 -0.00046 -0.00044 0.00005 0.00001 32 2S 0.00068 0.00014 0.00070 0.00038 -0.00004 33 2PX 0.00196 -0.00232 -0.00076 0.00001 -0.00161 34 2PY -0.00122 0.00074 -0.00097 -0.00024 0.00042 35 2PZ -0.00053 0.00066 -0.00146 0.00002 -0.00128 36 3S 0.00050 0.00055 0.00203 -0.00018 0.00050 37 3PX 0.00168 -0.00204 -0.00098 -0.00004 -0.00116 38 3PY 0.00039 -0.00018 -0.00099 0.00026 0.00007 39 3PZ -0.00021 0.00145 -0.00105 -0.00009 -0.00136 40 4XX -0.00016 -0.00017 0.00001 -0.00019 0.00007 41 4YY 0.00037 -0.00008 -0.00015 -0.00005 0.00004 42 4ZZ -0.00008 0.00018 0.00005 0.00012 -0.00014 43 4XY 0.00015 -0.00005 -0.00013 -0.00004 -0.00005 44 4XZ -0.00005 0.00012 0.00004 0.00005 0.00000 45 4YZ -0.00004 0.00014 -0.00005 0.00000 -0.00025 46 4 C 1S -0.00184 0.00071 0.00099 0.00063 0.00075 47 2S 0.00439 -0.00116 -0.00185 -0.00122 -0.00145 48 2PX 0.00163 0.00388 0.00106 0.00247 -0.00231 49 2PY -0.00978 0.00241 0.00569 0.00138 0.00452 50 2PZ 0.00043 -0.00350 -0.00147 -0.00179 0.00111 51 3S 0.00672 -0.00419 -0.00341 -0.00159 -0.00237 52 3PX 0.00057 0.00209 -0.00024 0.00231 -0.00190 53 3PY -0.00498 0.00247 0.00201 0.00038 0.00139 54 3PZ -0.00061 -0.00267 -0.00151 -0.00107 0.00022 55 4XX -0.00015 0.00001 0.00021 0.00001 0.00008 56 4YY -0.00003 -0.00001 -0.00031 0.00021 -0.00023 57 4ZZ -0.00027 0.00015 0.00018 0.00003 0.00018 58 4XY 0.00013 -0.00015 0.00009 -0.00008 0.00029 59 4XZ -0.00009 -0.00001 0.00005 0.00004 0.00004 60 4YZ 0.00012 0.00047 0.00023 -0.00001 0.00003 61 5 H 1S -0.00534 0.00632 0.00350 0.00387 0.00211 62 2S -0.00515 0.00695 0.00520 0.00176 0.00393 63 6 H 1S -0.00257 0.00002 0.00085 0.00030 0.00058 64 2S -0.00387 -0.00050 0.00037 0.00117 0.00017 65 7 C 1S 0.00012 -0.00031 -0.00016 0.00082 0.00007 66 2S -0.00134 -0.00051 0.00064 -0.00233 -0.00042 67 2PX 0.00229 0.00005 -0.00256 0.00541 0.00117 68 2PY 0.00230 -0.00012 0.00041 0.00262 -0.00042 69 2PZ -0.00079 -0.00138 0.00185 -0.00200 -0.00099 70 3S -0.00364 -0.00023 0.00142 -0.00285 0.00038 71 3PX 0.00184 -0.00015 -0.00135 0.00369 0.00132 72 3PY -0.00001 0.00089 0.00003 0.00203 0.00012 73 3PZ -0.00113 -0.00026 0.00168 -0.00204 0.00000 74 4XX 0.00003 0.00011 -0.00002 0.00022 -0.00008 75 4YY 0.00015 -0.00007 0.00001 -0.00004 0.00001 76 4ZZ -0.00003 0.00003 -0.00004 -0.00003 0.00010 77 4XY 0.00013 0.00018 -0.00002 0.00006 -0.00001 78 4XZ -0.00003 -0.00010 -0.00009 -0.00003 0.00000 79 4YZ -0.00015 -0.00011 0.00003 -0.00023 -0.00001 80 8 H 1S -0.00130 0.00016 -0.00041 -0.00177 0.00041 81 2S -0.00061 0.00053 -0.00025 -0.00071 0.00067 82 9 C 1S -0.00011 0.00057 -0.00027 0.00026 0.00015 83 2S 0.00040 -0.00090 0.00041 -0.00034 -0.00011 84 2PX 0.00097 0.00319 -0.00142 0.00302 0.00055 85 2PY -0.00126 -0.00002 -0.00056 -0.00109 0.00046 86 2PZ -0.00060 -0.00255 0.00099 -0.00228 -0.00052 87 3S 0.00159 -0.00306 0.00029 -0.00172 -0.00055 88 3PX 0.00070 0.00203 -0.00087 0.00155 0.00013 89 3PY -0.00134 -0.00063 0.00000 -0.00055 0.00041 90 3PZ -0.00045 -0.00256 0.00032 -0.00176 -0.00045 91 4XX -0.00003 -0.00003 -0.00001 -0.00002 -0.00004 92 4YY 0.00000 -0.00004 0.00001 -0.00003 -0.00001 93 4ZZ 0.00000 0.00012 -0.00007 0.00008 0.00007 94 4XY -0.00013 0.00002 0.00010 -0.00023 -0.00004 95 4XZ -0.00001 0.00009 -0.00005 -0.00002 0.00000 96 4YZ 0.00009 0.00009 -0.00009 0.00015 0.00003 97 10 H 1S -0.00023 0.00048 -0.00024 0.00001 0.00028 98 2S -0.00023 0.00102 -0.00025 0.00013 0.00010 99 11 H 1S 0.00086 -0.00008 -0.00059 -0.00022 0.00041 100 2S 0.00150 -0.00030 -0.00078 -0.00062 0.00057 101 12 H 1S 0.01671 -0.00993 -0.00155 -0.00194 0.00169 102 2S 0.01588 -0.00874 -0.00135 -0.00309 0.00104 103 13 C 1S -0.00148 0.00048 -0.00034 0.00008 -0.00110 104 2S 0.00319 -0.00116 0.00074 -0.00025 0.00199 105 2PX -0.00054 0.00019 0.00001 -0.00082 -0.00032 106 2PY -0.00818 0.00393 -0.00173 0.00099 -0.00724 107 2PZ -0.00101 0.00006 -0.00056 -0.00056 -0.00107 108 3S 0.00541 -0.00338 0.00077 -0.00033 0.00250 109 3PX -0.00059 0.00022 0.00018 -0.00058 -0.00018 110 3PY -0.00566 0.00313 -0.00045 0.00110 -0.00317 111 3PZ 0.00002 -0.00023 -0.00014 -0.00060 -0.00055 112 4XX -0.00023 0.00006 -0.00006 -0.00005 -0.00021 113 4YY 0.00009 0.00022 0.00008 0.00008 0.00034 114 4ZZ -0.00009 -0.00005 -0.00001 0.00003 -0.00021 115 4XY -0.00003 0.00017 -0.00002 -0.00028 0.00007 116 4XZ -0.00003 0.00008 -0.00002 0.00001 0.00004 117 4YZ -0.00020 0.00002 0.00012 0.00009 0.00018 118 14 H 1S -0.00155 0.00123 -0.00019 -0.00082 -0.00098 119 2S -0.00210 0.00239 -0.00041 -0.00093 -0.00075 120 15 H 1S -0.00100 -0.00013 -0.00010 0.00069 -0.00105 121 2S -0.00204 -0.00038 0.00006 0.00099 -0.00117 122 16 C 1S 0.00168 -0.00512 -0.00133 -0.00200 -0.00340 123 2S -0.00345 0.00885 0.00249 0.00368 0.00664 124 2PX 0.00095 -0.00570 0.00081 0.00911 -0.00319 125 2PY 0.00950 -0.00773 0.00065 -0.00272 0.00438 126 2PZ 0.00364 0.00068 -0.00406 -0.00358 -0.00854 127 3S -0.00684 0.01172 0.00382 0.00373 0.00655 128 3PX 0.00064 -0.00266 0.00044 0.00421 -0.00139 129 3PY 0.00362 -0.00391 -0.00012 -0.00107 0.00182 130 3PZ 0.00256 -0.00033 -0.00239 -0.00117 -0.00426 131 4XX -0.00029 0.00004 -0.00017 0.00026 -0.00039 132 4YY 0.00085 -0.00055 0.00004 -0.00019 0.00020 133 4ZZ -0.00039 0.00029 -0.00001 -0.00011 -0.00009 134 4XY 0.00005 0.00009 -0.00006 -0.00038 0.00013 135 4XZ -0.00016 -0.00052 -0.00012 0.00062 0.00011 136 4YZ 0.00031 -0.00033 0.00008 0.00002 0.00031 137 17 H 1S -0.00287 0.00116 -0.00001 0.00707 -0.00220 138 2S -0.00199 -0.00220 -0.00147 0.00575 -0.00328 139 18 H 1S -0.00242 0.00811 -0.00106 -0.00401 -0.00144 140 2S -0.00166 0.00535 -0.00102 -0.00503 -0.00280 141 19 O 1S -0.00013 -0.00024 0.00001 -0.00001 -0.00001 142 2S 0.00025 0.00047 -0.00007 -0.00013 -0.00003 143 2PX -0.00074 -0.00252 0.00087 -0.00149 -0.00036 144 2PY 0.00051 -0.00016 0.00024 0.00050 0.00001 145 2PZ 0.00126 0.00186 -0.00054 0.00179 0.00037 146 3S 0.00029 0.00151 0.00019 0.00050 0.00001 147 3PX -0.00057 -0.00228 0.00059 -0.00134 -0.00031 148 3PY 0.00046 -0.00020 0.00018 0.00030 -0.00001 149 3PZ 0.00102 0.00155 -0.00056 0.00155 0.00033 150 4XX -0.00002 -0.00012 0.00002 -0.00009 0.00000 151 4YY -0.00002 -0.00004 -0.00003 -0.00004 -0.00001 152 4ZZ -0.00001 0.00003 -0.00002 0.00003 0.00001 153 4XY 0.00005 0.00008 -0.00001 0.00007 0.00001 154 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 155 4YZ 0.00000 -0.00004 0.00001 0.00002 -0.00002 156 20 O 1S 0.00017 0.00016 0.00005 -0.00011 0.00000 157 2S -0.00051 -0.00055 -0.00017 0.00025 0.00013 158 2PX 0.00016 0.00088 0.00094 0.00017 -0.00009 159 2PY 0.00000 0.00000 -0.00031 0.00046 -0.00005 160 2PZ 0.00057 0.00045 0.00014 -0.00175 0.00007 161 3S 0.00010 0.00027 -0.00047 0.00071 -0.00070 162 3PX -0.00019 0.00035 0.00083 -0.00011 0.00009 163 3PY 0.00005 0.00008 -0.00030 0.00019 -0.00017 164 3PZ 0.00055 0.00015 -0.00014 -0.00076 0.00036 165 4XX -0.00011 -0.00007 0.00008 -0.00020 0.00001 166 4YY 0.00002 -0.00005 -0.00002 0.00001 0.00004 167 4ZZ -0.00003 -0.00002 -0.00004 0.00007 0.00006 168 4XY -0.00001 0.00005 0.00003 -0.00002 0.00002 169 4XZ -0.00003 0.00000 -0.00003 -0.00005 0.00000 170 4YZ -0.00004 0.00000 0.00003 -0.00017 0.00002 171 21 C 1S 0.00013 0.00003 -0.00003 0.00016 -0.00007 172 2S -0.00018 0.00009 -0.00003 -0.00059 0.00011 173 2PX 0.00006 -0.00010 0.00012 0.00040 -0.00005 174 2PY -0.00002 -0.00026 -0.00017 0.00029 -0.00002 175 2PZ 0.00037 0.00014 -0.00013 0.00018 0.00016 176 3S -0.00020 -0.00002 0.00016 -0.00113 0.00013 177 3PX -0.00012 0.00010 0.00009 0.00002 -0.00009 178 3PY 0.00008 -0.00009 -0.00006 0.00014 0.00004 179 3PZ 0.00041 0.00050 -0.00026 0.00024 0.00028 180 4XX 0.00002 0.00004 -0.00004 0.00007 0.00002 181 4YY 0.00002 0.00002 0.00003 -0.00003 0.00000 182 4ZZ -0.00004 -0.00008 0.00001 0.00000 -0.00001 183 4XY -0.00002 -0.00010 0.00001 -0.00004 -0.00001 184 4XZ 0.00002 0.00001 -0.00002 0.00002 0.00000 185 4YZ 0.00002 0.00009 0.00000 0.00009 0.00001 186 22 H 1S 0.00009 0.00020 -0.00012 0.00031 0.00004 187 2S 0.00042 0.00041 -0.00035 0.00087 0.00012 188 23 H 1S -0.00012 -0.00023 0.00000 -0.00017 -0.00002 189 2S -0.00042 -0.00084 0.00028 -0.00005 -0.00029 31 32 33 34 35 31 3 C 1S 2.05499 32 2S -0.06133 0.32633 33 2PX 0.00315 -0.00483 0.35439 34 2PY -0.00191 -0.00376 0.02302 0.41151 35 2PZ 0.00214 0.00093 0.04001 -0.00391 0.38399 36 3S -0.19780 0.29069 0.01223 0.00350 -0.02807 37 3PX -0.00758 0.01604 0.19637 -0.01982 -0.03217 38 3PY 0.00758 0.00820 0.00468 0.13002 0.01758 39 3PZ 0.00297 -0.00462 -0.04854 0.01430 0.17020 40 4XX -0.01132 -0.01296 -0.00888 -0.00494 -0.00137 41 4YY -0.01838 0.00158 0.00429 0.02195 -0.00253 42 4ZZ -0.01398 -0.00730 0.00781 -0.01079 0.00470 43 4XY -0.00161 0.00345 -0.00762 0.00004 -0.00415 44 4XZ -0.00249 0.00560 -0.00453 -0.00528 -0.00115 45 4YZ 0.00081 -0.00153 -0.00335 -0.00230 -0.01081 46 4 C 1S 0.01788 -0.03384 0.05514 0.03906 0.04364 47 2S -0.03602 0.06176 -0.11749 -0.07547 -0.08980 48 2PX -0.05991 0.12166 0.00708 -0.13787 -0.21173 49 2PY -0.03621 0.07536 -0.13526 -0.05076 -0.08012 50 2PZ -0.04300 0.08347 -0.24258 -0.06404 -0.01510 51 3S 0.01167 0.01682 -0.04580 -0.10482 -0.05015 52 3PX -0.00739 0.03363 0.07528 -0.06145 -0.08999 53 3PY -0.00605 0.00950 -0.09236 0.00967 -0.03205 54 3PZ 0.00475 0.00613 -0.09987 -0.00562 0.03879 55 4XX -0.00160 0.00278 0.00836 -0.00424 -0.00521 56 4YY 0.00118 -0.00344 0.00219 0.01331 0.00246 57 4ZZ -0.00024 0.00008 -0.00219 -0.00189 0.01017 58 4XY -0.00373 0.00671 -0.00235 0.00163 -0.00838 59 4XZ -0.00330 0.00637 -0.00296 -0.00724 0.00074 60 4YZ -0.00332 0.00626 -0.00857 0.00162 -0.00096 61 5 H 1S -0.00753 0.01707 -0.03031 -0.01511 -0.01497 62 2S -0.01234 0.02410 -0.06563 -0.03045 -0.02983 63 6 H 1S 0.01338 -0.02791 0.03271 0.00422 0.03215 64 2S 0.01887 -0.03229 0.07741 -0.00141 0.06793 65 7 C 1S -0.00096 0.00324 0.00345 -0.00441 -0.00066 66 2S 0.00309 -0.00397 -0.00801 0.00650 0.00422 67 2PX -0.00602 0.01970 0.00551 -0.00668 -0.00167 68 2PY 0.00166 -0.00257 -0.02186 0.01611 0.01217 69 2PZ 0.00542 -0.01607 -0.01141 0.00645 0.00572 70 3S -0.00390 -0.01547 -0.01235 0.04105 -0.01992 71 3PX -0.00525 0.01582 0.01447 -0.00810 -0.01701 72 3PY -0.00344 0.00096 -0.00299 0.01500 -0.01066 73 3PZ 0.00095 -0.01385 -0.02189 0.00944 -0.00461 74 4XX -0.00015 0.00009 -0.00100 -0.00028 0.00082 75 4YY 0.00008 -0.00002 0.00030 0.00010 -0.00048 76 4ZZ -0.00011 0.00080 0.00016 -0.00085 0.00001 77 4XY 0.00037 -0.00017 -0.00560 0.00230 0.00325 78 4XZ -0.00016 0.00052 0.00162 -0.00076 -0.00149 79 4YZ -0.00043 0.00030 0.00505 -0.00154 -0.00330 80 8 H 1S -0.00217 0.00569 0.01887 -0.00820 -0.01269 81 2S -0.00428 0.00822 0.02244 -0.01240 -0.02171 82 9 C 1S -0.00195 0.00260 -0.00843 0.00428 0.00244 83 2S 0.00085 -0.01172 0.01025 -0.00287 -0.00673 84 2PX 0.00438 -0.00253 -0.10007 0.03473 0.05651 85 2PY 0.00057 -0.00518 0.02520 -0.01766 -0.00963 86 2PZ -0.00771 0.01090 0.08812 -0.02311 -0.05946 87 3S 0.01939 -0.00897 0.03370 -0.03755 0.01772 88 3PX -0.00116 0.00241 -0.06898 0.02648 0.05827 89 3PY -0.00042 -0.00593 0.01876 0.00967 -0.01998 90 3PZ 0.00289 0.00279 0.07191 -0.01844 -0.02544 91 4XX -0.00166 0.00291 0.00639 -0.00236 -0.00506 92 4YY -0.00015 -0.00072 -0.00200 0.00233 0.00114 93 4ZZ 0.00005 -0.00093 -0.00300 0.00031 0.00308 94 4XY 0.00065 -0.00175 -0.00232 -0.00081 0.00135 95 4XZ 0.00087 -0.00215 -0.00444 0.00155 0.00101 96 4YZ -0.00069 0.00189 0.00161 0.00050 -0.00103 97 10 H 1S 0.00600 -0.01492 -0.02504 0.00207 0.02148 98 2S 0.00674 -0.01323 -0.02735 0.00707 0.02821 99 11 H 1S -0.05969 0.11295 0.02938 0.26416 -0.02266 100 2S -0.01311 0.02597 0.00925 0.24493 -0.02200 101 12 H 1S -0.00252 0.00795 0.01088 -0.00924 -0.00291 102 2S -0.00361 0.01394 0.03433 -0.02541 -0.00578 103 13 C 1S 0.01252 -0.02297 -0.02144 0.02955 -0.05185 104 2S -0.02336 0.03914 0.04301 -0.05546 0.10797 105 2PX 0.01709 -0.03376 0.00048 0.02750 -0.08305 106 2PY -0.02349 0.04866 0.02057 -0.03152 0.11037 107 2PZ 0.06432 -0.13740 -0.10112 0.12203 -0.23453 108 3S 0.00258 0.02396 0.09362 -0.11179 0.08684 109 3PX 0.00271 -0.01329 -0.00004 0.01604 -0.03738 110 3PY -0.00571 0.01147 0.01358 0.00262 0.05337 111 3PZ 0.01309 -0.04403 -0.04353 0.05772 -0.11716 112 4XX 0.00197 -0.00450 -0.00736 0.00166 -0.00375 113 4YY 0.00081 -0.00222 -0.00072 0.00983 -0.00225 114 4ZZ -0.00456 0.00848 0.00574 -0.00738 0.00104 115 4XY 0.00115 -0.00204 0.00143 -0.00103 -0.00361 116 4XZ -0.00264 0.00525 -0.00784 -0.00344 0.00571 117 4YZ 0.00410 -0.00767 -0.00393 -0.00341 -0.00869 118 14 H 1S 0.00809 -0.01963 -0.02500 0.00183 -0.02344 119 2S 0.01421 -0.02689 -0.08201 0.01218 -0.02897 120 15 H 1S 0.00810 -0.02346 -0.00302 0.00514 -0.02614 121 2S 0.01254 -0.02988 0.00774 0.01030 -0.05903 122 16 C 1S -0.00202 0.00420 0.00310 -0.00914 0.00490 123 2S 0.00459 -0.00918 -0.00431 0.01813 -0.01663 124 2PX -0.00180 0.00337 0.00565 -0.00361 0.00160 125 2PY 0.01024 -0.02611 -0.00236 0.03528 -0.03068 126 2PZ -0.00336 0.01375 0.00369 -0.00755 0.02388 127 3S -0.00082 -0.01381 -0.04770 0.07649 0.00218 128 3PX 0.00044 0.00408 0.00897 -0.00859 -0.00185 129 3PY 0.00685 -0.01928 -0.00923 0.05188 -0.01857 130 3PZ 0.00016 0.00716 0.01327 -0.00333 0.01589 131 4XX -0.00043 0.00105 0.00160 -0.00085 -0.00003 132 4YY -0.00057 0.00088 0.00257 -0.00192 0.00052 133 4ZZ 0.00018 -0.00091 -0.00295 0.00150 0.00092 134 4XY 0.00034 -0.00060 0.00054 0.00070 -0.00295 135 4XZ -0.00007 0.00013 0.00227 -0.00068 -0.00232 136 4YZ 0.00151 -0.00341 -0.00257 0.00453 -0.00723 137 17 H 1S -0.00421 0.01109 0.01223 -0.01109 0.01093 138 2S -0.00628 0.01443 0.02775 -0.02016 0.01336 139 18 H 1S -0.00193 0.00810 -0.00892 -0.00399 0.02444 140 2S -0.00257 0.00828 -0.01197 -0.01246 0.03386 141 19 O 1S -0.00006 0.00124 0.00404 -0.00016 0.00063 142 2S 0.00144 -0.00357 -0.00922 0.00011 0.00160 143 2PX -0.00871 0.01381 0.06018 -0.01144 -0.01992 144 2PY 0.00185 -0.00158 -0.00861 -0.00100 0.00435 145 2PZ 0.00815 -0.00917 -0.05232 0.01312 0.02773 146 3S -0.00560 -0.00092 -0.01760 0.00057 -0.01791 147 3PX -0.00393 0.01000 0.05169 -0.01067 -0.01445 148 3PY 0.00167 -0.00082 -0.00515 -0.00137 0.00723 149 3PZ 0.00724 -0.00760 -0.04912 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 0.00003 0.00006 155 4YZ -0.00035 0.00059 0.00104 0.00015 -0.00079 156 20 O 1S -0.00022 -0.00083 -0.00029 0.00057 -0.00038 157 2S -0.00032 0.00189 0.00260 -0.00159 -0.00241 158 2PX 0.00196 -0.01053 -0.00512 0.00636 0.00385 159 2PY -0.00012 0.00069 0.00505 -0.00592 -0.00207 160 2PZ -0.00038 0.00618 -0.01085 0.00505 0.00366 161 3S 0.00417 0.00260 -0.00467 -0.00354 0.01629 162 3PX 0.00087 -0.00950 -0.00800 0.00668 0.00037 163 3PY 0.00084 0.00063 0.00068 -0.00534 0.00212 164 3PZ -0.00100 0.00695 -0.00652 0.00313 0.00013 165 4XX 0.00013 -0.00070 -0.00054 0.00032 -0.00035 166 4YY -0.00035 0.00001 0.00039 -0.00001 -0.00100 167 4ZZ -0.00059 0.00049 0.00161 -0.00047 -0.00143 168 4XY -0.00006 -0.00032 0.00006 -0.00005 -0.00023 169 4XZ -0.00001 0.00012 0.00024 -0.00009 -0.00015 170 4YZ 0.00000 0.00005 0.00046 -0.00022 -0.00048 171 21 C 1S 0.00031 0.00016 -0.00230 0.00028 0.00028 172 2S -0.00014 0.00012 0.00528 -0.00125 -0.00036 173 2PX 0.00106 -0.00104 -0.00789 0.00129 0.00106 174 2PY -0.00029 0.00035 0.00361 0.00069 0.00187 175 2PZ -0.00089 0.00172 -0.00116 0.00103 0.00274 176 3S -0.00167 -0.00067 0.01412 -0.00313 -0.00049 177 3PX 0.00070 0.00067 -0.00054 -0.00011 0.00161 178 3PY 0.00010 -0.00080 -0.00120 -0.00034 0.00116 179 3PZ -0.00012 0.00145 -0.01062 0.00170 0.00866 180 4XX 0.00047 -0.00028 -0.00260 0.00032 0.00062 181 4YY 0.00012 -0.00014 -0.00035 0.00024 0.00036 182 4ZZ -0.00034 0.00032 0.00261 -0.00051 -0.00089 183 4XY -0.00036 0.00075 0.00234 -0.00068 -0.00100 184 4XZ -0.00011 0.00015 0.00004 0.00017 -0.00005 185 4YZ 0.00050 -0.00078 -0.00242 0.00047 0.00097 186 22 H 1S 0.00142 -0.00087 -0.01077 0.00153 0.00282 187 2S 0.00191 -0.00083 -0.02156 0.00370 0.00566 188 23 H 1S -0.00145 0.00102 0.00985 -0.00186 -0.00338 189 2S -0.00191 0.00050 0.01929 -0.00327 -0.01360 36 37 38 39 40 36 3S 0.30060 37 3PX 0.02129 0.12487 38 3PY -0.00563 -0.00624 0.05321 39 3PZ -0.02581 -0.05272 0.01514 0.09658 40 4XX -0.01129 -0.00518 -0.00167 0.00075 0.00149 41 4YY 0.00386 0.00113 0.00652 -0.00038 -0.00052 42 4ZZ -0.00678 0.00449 -0.00330 -0.00006 0.00007 43 4XY 0.00321 -0.00319 -0.00011 -0.00028 0.00000 44 4XZ 0.00351 -0.00169 -0.00145 0.00063 -0.00001 45 4YZ -0.00061 -0.00006 -0.00162 -0.00357 0.00014 46 4 C 1S -0.00917 0.01230 0.00984 0.00436 -0.00196 47 2S 0.03347 -0.03508 -0.02574 -0.01208 0.00317 48 2PX 0.13110 0.04974 -0.05357 -0.09571 -0.01090 49 2PY 0.05002 -0.06232 -0.00541 -0.03267 0.00515 50 2PZ 0.09080 -0.12907 -0.02377 0.02879 0.00700 51 3S -0.02630 0.00785 -0.01881 -0.00661 0.00431 52 3PX 0.02878 0.06573 -0.01760 -0.05088 -0.00751 53 3PY 0.00108 -0.05178 0.00217 0.00023 0.00330 54 3PZ 0.00199 -0.06093 0.00261 0.03337 0.00592 55 4XX 0.00396 0.00568 -0.00159 -0.00484 -0.00025 56 4YY -0.00287 -0.00025 0.00408 0.00198 -0.00020 57 4ZZ -0.00162 -0.00269 0.00056 0.00448 0.00012 58 4XY 0.00854 0.00001 0.00027 -0.00455 -0.00005 59 4XZ 0.00402 -0.00054 -0.00162 0.00042 0.00004 60 4YZ 0.00762 -0.00548 0.00012 0.00162 -0.00034 61 5 H 1S 0.04153 -0.02563 -0.00660 -0.01358 0.00034 62 2S 0.04888 -0.04372 -0.01574 -0.01523 0.00109 63 6 H 1S -0.05772 0.01769 0.01041 0.00730 0.00307 64 2S -0.05898 0.03768 0.01146 0.01283 0.00158 65 7 C 1S -0.00040 0.00317 0.00096 -0.00133 -0.00050 66 2S -0.00631 -0.00580 0.00158 0.00434 0.00121 67 2PX -0.01556 0.01645 0.02124 -0.00020 -0.00642 68 2PY -0.00888 -0.01834 0.00077 0.01980 -0.00218 69 2PZ 0.00403 -0.02240 -0.01483 -0.00082 0.00550 70 3S -0.00131 -0.00671 0.00009 -0.00728 0.00314 71 3PX -0.00104 0.01959 0.01034 -0.00997 -0.00457 72 3PY -0.00791 0.00144 0.00611 0.00096 -0.00247 73 3PZ 0.00824 -0.02259 -0.01129 -0.00260 0.00448 74 4XX 0.00048 -0.00095 -0.00073 0.00042 0.00002 75 4YY 0.00091 0.00000 -0.00033 -0.00013 0.00001 76 4ZZ -0.00076 0.00059 0.00107 -0.00012 -0.00011 77 4XY -0.00075 -0.00377 0.00101 0.00331 -0.00023 78 4XZ -0.00094 0.00169 0.00101 -0.00148 -0.00002 79 4YZ 0.00172 0.00388 -0.00112 -0.00305 0.00021 80 8 H 1S 0.00326 0.01990 0.00385 -0.01165 -0.00039 81 2S 0.00517 0.02251 0.00369 -0.01651 -0.00119 82 9 C 1S 0.00479 0.00166 0.00191 0.00396 -0.00149 83 2S 0.00189 -0.00231 -0.00686 -0.00721 0.00264 84 2PX -0.00879 -0.06593 0.01520 0.05403 -0.00496 85 2PY 0.00297 0.01542 -0.00272 -0.01961 0.00346 86 2PZ 0.03432 0.06243 -0.01958 -0.05024 0.00291 87 3S 0.00633 0.00810 -0.01663 -0.00658 0.00472 88 3PX -0.01131 -0.04891 0.01405 0.04816 -0.00307 89 3PY 0.00142 0.01364 -0.00006 -0.01789 0.00193 90 3PZ 0.01276 0.04703 -0.01040 -0.03220 0.00247 91 4XX 0.00712 0.00462 -0.00312 -0.00457 -0.00044 92 4YY -0.00221 -0.00123 0.00109 0.00142 0.00004 93 4ZZ -0.00431 -0.00194 0.00251 0.00257 0.00018 94 4XY 0.00026 -0.00166 -0.00187 0.00108 0.00038 95 4XZ -0.00174 -0.00304 0.00075 0.00144 0.00023 96 4YZ -0.00001 0.00252 0.00115 0.00021 -0.00043 97 10 H 1S -0.01939 -0.02450 0.00643 0.01187 0.00237 98 2S -0.02510 -0.02492 0.01126 0.01827 0.00128 99 11 H 1S 0.11235 0.00497 0.08410 -0.00407 -0.00852 100 2S 0.03320 -0.01110 0.07232 0.00215 -0.00501 101 12 H 1S 0.00542 0.01175 0.00990 -0.00326 -0.00021 102 2S 0.01443 0.02816 0.00402 -0.00905 -0.00090 103 13 C 1S -0.00158 -0.00447 0.00707 -0.00574 0.00165 104 2S 0.01520 0.01064 -0.01663 0.02430 -0.00383 105 2PX -0.03859 0.00010 0.00297 -0.01551 0.00730 106 2PY 0.03619 0.00743 -0.01297 0.05083 -0.00064 107 2PZ -0.11063 -0.03885 0.01882 -0.09077 0.00544 108 3S 0.00025 0.04852 -0.02853 -0.00064 -0.00365 109 3PX -0.01154 -0.00165 -0.00036 -0.00755 0.00317 110 3PY 0.00988 0.00132 -0.00475 0.02377 -0.00081 111 3PZ -0.02320 -0.01622 0.00274 -0.04787 0.00129 112 4XX -0.00464 -0.00411 -0.00008 0.00010 0.00055 113 4YY -0.00177 -0.00125 0.00342 -0.00014 -0.00011 114 4ZZ 0.00861 0.00456 -0.00229 -0.00148 -0.00043 115 4XY -0.00249 0.00119 -0.00060 -0.00105 0.00026 116 4XZ 0.00331 -0.00505 -0.00034 0.00512 0.00024 117 4YZ -0.00612 -0.00155 -0.00276 -0.00415 0.00030 118 14 H 1S -0.03206 -0.01669 -0.00582 0.00221 0.00458 119 2S -0.04475 -0.04622 0.00375 0.01694 0.00610 120 15 H 1S -0.01620 0.00408 -0.00732 -0.02954 -0.00244 121 2S -0.01437 0.01446 -0.00678 -0.04306 -0.00103 122 16 C 1S 0.00385 0.00368 -0.00396 0.00182 0.00030 123 2S -0.00945 -0.00480 0.00899 -0.00699 -0.00104 124 2PX 0.01294 -0.00201 -0.00016 -0.00415 0.00016 125 2PY -0.02809 -0.00942 0.01240 -0.02231 -0.00101 126 2PZ -0.00622 0.01452 0.02514 0.02493 0.00235 127 3S -0.01020 -0.04237 0.02365 0.01384 -0.00084 128 3PX 0.00772 0.00407 -0.00201 -0.00494 0.00010 129 3PY -0.01837 -0.01155 0.01565 -0.00894 -0.00038 130 3PZ -0.00339 0.01372 0.01143 0.01345 0.00078 131 4XX 0.00059 0.00185 0.00079 -0.00002 0.00012 132 4YY 0.00051 0.00138 -0.00036 -0.00118 -0.00021 133 4ZZ -0.00049 -0.00226 -0.00067 0.00161 0.00010 134 4XY -0.00114 0.00075 0.00018 -0.00084 0.00020 135 4XZ -0.00027 0.00192 -0.00021 -0.00237 -0.00014 136 4YZ -0.00211 -0.00124 0.00038 -0.00342 0.00004 137 17 H 1S 0.01103 0.00908 0.00455 0.00279 -0.00024 138 2S 0.01062 0.02204 0.00341 -0.00197 -0.00114 139 18 H 1S -0.00361 -0.00075 0.00944 0.02497 0.00137 140 2S 0.00097 -0.00617 0.00178 0.02866 0.00250 141 19 O 1S -0.00072 -0.00230 0.00275 -0.00410 0.00035 142 2S 0.00713 0.00371 -0.00817 0.00912 -0.00046 143 2PX 0.06013 0.03304 -0.03525 -0.03603 -0.00293 144 2PY -0.03806 0.01207 0.00554 0.01762 0.00032 145 2PZ -0.09375 -0.02384 0.05511 0.04420 0.00201 146 3S 0.00111 0.00863 -0.00729 0.00832 -0.00246 147 3PX 0.04691 0.02864 -0.02790 -0.02875 -0.00148 148 3PY -0.02465 0.00708 0.00346 0.01326 0.00033 149 3PZ -0.06962 -0.02555 0.04139 0.04031 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 0.00015 -0.00189 -0.00023 0.00145 -0.00001 153 4XY -0.00189 -0.00172 0.00110 0.00119 0.00010 154 4XZ 0.00061 -0.00060 -0.00050 0.00008 -0.00002 155 4YZ 0.00343 0.00027 -0.00176 -0.00116 -0.00021 156 20 O 1S 0.00478 0.00034 -0.00292 -0.00037 0.00005 157 2S -0.01174 0.00062 0.00710 -0.00261 0.00009 158 2PX 0.01339 -0.00598 -0.01718 0.00465 0.00284 159 2PY -0.01503 0.01028 0.00351 -0.00626 0.00057 160 2PZ -0.00939 -0.00676 0.01291 0.01133 -0.00300 161 3S -0.02205 -0.00577 0.01076 0.01417 -0.00127 162 3PX 0.00989 -0.00764 -0.01268 0.00165 0.00285 163 3PY -0.01202 0.00555 0.00296 -0.00118 0.00037 164 3PZ -0.00809 -0.00206 0.01200 0.00636 -0.00270 165 4XX -0.00027 -0.00061 -0.00014 -0.00022 0.00027 166 4YY -0.00009 0.00059 0.00005 -0.00109 0.00006 167 4ZZ 0.00112 0.00155 -0.00034 -0.00116 -0.00011 168 4XY 0.00078 0.00003 -0.00066 -0.00012 0.00012 169 4XZ -0.00042 0.00039 0.00024 -0.00009 -0.00002 170 4YZ 0.00012 0.00021 0.00012 -0.00030 0.00002 171 21 C 1S -0.00427 -0.00077 0.00191 0.00078 0.00004 172 2S 0.00569 0.00092 -0.00097 -0.00391 0.00020 173 2PX -0.01578 -0.00104 0.00453 0.00864 0.00021 174 2PY 0.00790 -0.00267 0.00141 -0.00227 -0.00035 175 2PZ 0.01037 -0.00059 -0.00641 0.00421 -0.00101 176 3S 0.00771 0.00509 -0.00322 -0.00671 0.00069 177 3PX -0.00049 0.00104 -0.00155 0.00251 -0.00030 178 3PY -0.00407 -0.00170 0.00207 0.00056 0.00023 179 3PZ -0.00685 -0.00525 0.00533 0.00992 -0.00113 180 4XX -0.00398 -0.00129 0.00246 0.00156 0.00006 181 4YY -0.00117 0.00005 0.00051 0.00071 -0.00003 182 4ZZ 0.00503 0.00109 -0.00301 -0.00210 -0.00004 183 4XY 0.00072 0.00172 -0.00061 -0.00133 -0.00015 184 4XZ 0.00050 -0.00014 0.00009 -0.00040 -0.00006 185 4YZ -0.00382 -0.00104 0.00135 0.00158 0.00024 186 22 H 1S -0.01834 -0.00437 0.01006 0.00827 0.00012 187 2S -0.02969 -0.00959 0.01784 0.01473 -0.00027 188 23 H 1S 0.02158 0.00373 -0.01273 -0.00671 -0.00017 189 2S 0.03436 0.00894 -0.02261 -0.01663 0.00052 41 42 43 44 45 41 4YY 0.00186 42 4ZZ -0.00073 0.00145 43 4XY 0.00013 -0.00035 0.00042 44 4XZ -0.00039 0.00006 0.00009 0.00069 45 4YZ -0.00011 -0.00004 0.00027 0.00008 0.00065 46 4 C 1S 0.00153 0.00017 -0.00334 -0.00415 -0.00299 47 2S -0.00338 -0.00118 0.00665 0.00766 0.00599 48 2PX -0.00154 0.00180 0.00346 0.00321 0.00806 49 2PY -0.01234 0.00099 -0.00259 0.00661 -0.00166 50 2PZ -0.00144 -0.01328 0.00806 0.00046 0.00179 51 3S -0.00596 0.00226 0.00401 0.00598 0.00437 52 3PX -0.00072 0.00471 -0.00042 0.00115 0.00323 53 3PY -0.00312 -0.00133 0.00006 0.00283 0.00034 54 3PZ -0.00082 -0.00632 0.00233 -0.00064 -0.00096 55 4XX -0.00024 0.00025 -0.00028 -0.00009 -0.00001 56 4YY 0.00096 -0.00037 0.00009 -0.00031 -0.00002 57 4ZZ -0.00047 0.00030 -0.00028 0.00010 -0.00044 58 4XY 0.00024 -0.00056 0.00027 -0.00010 0.00010 59 4XZ -0.00056 0.00018 0.00003 0.00045 -0.00005 60 4YZ 0.00029 -0.00043 0.00026 0.00003 0.00013 61 5 H 1S -0.00257 0.00002 -0.00085 0.00030 -0.00058 62 2S -0.00387 -0.00050 -0.00037 0.00117 -0.00017 63 6 H 1S -0.00535 0.00632 -0.00349 0.00387 -0.00211 64 2S -0.00515 0.00695 -0.00520 0.00176 -0.00393 65 7 C 1S -0.00011 0.00057 0.00027 0.00026 -0.00015 66 2S 0.00040 -0.00090 -0.00041 -0.00034 0.00011 67 2PX 0.00097 0.00319 0.00142 0.00302 -0.00055 68 2PY 0.00126 0.00002 -0.00056 0.00109 0.00046 69 2PZ -0.00060 -0.00255 -0.00099 -0.00228 0.00052 70 3S 0.00159 -0.00306 -0.00029 -0.00172 0.00055 71 3PX 0.00070 0.00203 0.00087 0.00155 -0.00013 72 3PY 0.00134 0.00063 0.00000 0.00055 0.00041 73 3PZ -0.00045 -0.00256 -0.00032 -0.00176 0.00045 74 4XX -0.00003 -0.00003 0.00001 -0.00002 0.00004 75 4YY 0.00000 -0.00004 -0.00001 -0.00003 0.00001 76 4ZZ 0.00000 0.00012 0.00007 0.00008 -0.00007 77 4XY 0.00013 -0.00002 0.00010 0.00023 -0.00004 78 4XZ -0.00001 0.00009 0.00005 -0.00002 0.00000 79 4YZ -0.00009 -0.00009 -0.00009 -0.00015 0.00003 80 8 H 1S -0.00023 0.00048 0.00024 0.00001 -0.00028 81 2S -0.00023 0.00102 0.00025 0.00013 -0.00010 82 9 C 1S 0.00012 -0.00031 0.00016 0.00082 -0.00007 83 2S -0.00134 -0.00051 -0.00064 -0.00233 0.00042 84 2PX 0.00229 0.00005 0.00256 0.00541 -0.00117 85 2PY -0.00230 0.00012 0.00041 -0.00262 -0.00042 86 2PZ -0.00079 -0.00138 -0.00185 -0.00200 0.00099 87 3S -0.00364 -0.00023 -0.00142 -0.00285 -0.00038 88 3PX 0.00184 -0.00015 0.00135 0.00369 -0.00132 89 3PY 0.00001 -0.00089 0.00003 -0.00203 0.00012 90 3PZ -0.00113 -0.00026 -0.00168 -0.00204 0.00000 91 4XX 0.00003 0.00011 0.00002 0.00022 0.00008 92 4YY 0.00015 -0.00007 -0.00001 -0.00004 -0.00001 93 4ZZ -0.00003 0.00003 0.00004 -0.00003 -0.00010 94 4XY -0.00013 -0.00018 -0.00002 -0.00006 -0.00001 95 4XZ -0.00003 -0.00010 0.00009 -0.00003 0.00000 96 4YZ 0.00015 0.00011 0.00003 0.00023 -0.00001 97 10 H 1S -0.00130 0.00016 0.00041 -0.00177 -0.00041 98 2S -0.00061 0.00053 0.00025 -0.00071 -0.00067 99 11 H 1S 0.01671 -0.00993 0.00154 -0.00194 -0.00170 100 2S 0.01588 -0.00874 0.00135 -0.00309 -0.00104 101 12 H 1S 0.00086 -0.00008 0.00059 -0.00023 -0.00041 102 2S 0.00150 -0.00030 0.00078 -0.00062 -0.00057 103 13 C 1S 0.00169 -0.00512 0.00133 -0.00200 0.00340 104 2S -0.00346 0.00885 -0.00249 0.00368 -0.00664 105 2PX 0.00096 -0.00570 -0.00081 0.00911 0.00319 106 2PY -0.00950 0.00772 0.00065 0.00272 0.00439 107 2PZ 0.00365 0.00068 0.00406 -0.00359 0.00853 108 3S -0.00684 0.01172 -0.00382 0.00373 -0.00654 109 3PX 0.00064 -0.00266 -0.00044 0.00421 0.00139 110 3PY -0.00362 0.00391 -0.00012 0.00107 0.00183 111 3PZ 0.00256 -0.00033 0.00239 -0.00117 0.00426 112 4XX -0.00029 0.00004 0.00017 0.00027 0.00039 113 4YY 0.00085 -0.00055 -0.00004 -0.00019 -0.00020 114 4ZZ -0.00039 0.00029 0.00001 -0.00011 0.00009 115 4XY -0.00005 -0.00009 -0.00006 0.00038 0.00013 116 4XZ -0.00016 -0.00052 0.00012 0.00062 -0.00011 117 4YZ -0.00031 0.00033 0.00008 -0.00002 0.00031 118 14 H 1S -0.00287 0.00115 0.00002 0.00707 0.00220 119 2S -0.00199 -0.00220 0.00147 0.00574 0.00327 120 15 H 1S -0.00242 0.00811 0.00106 -0.00401 0.00144 121 2S -0.00166 0.00535 0.00102 -0.00503 0.00280 122 16 C 1S -0.00148 0.00048 0.00034 0.00008 0.00110 123 2S 0.00319 -0.00116 -0.00074 -0.00025 -0.00199 124 2PX -0.00054 0.00018 -0.00001 -0.00082 0.00032 125 2PY 0.00818 -0.00392 -0.00174 -0.00099 -0.00724 126 2PZ -0.00101 0.00006 0.00056 -0.00056 0.00107 127 3S 0.00541 -0.00338 -0.00077 -0.00033 -0.00250 128 3PX -0.00059 0.00022 -0.00018 -0.00058 0.00018 129 3PY 0.00566 -0.00313 -0.00046 -0.00110 -0.00318 130 3PZ 0.00002 -0.00023 0.00014 -0.00060 0.00055 131 4XX -0.00023 0.00006 0.00006 -0.00005 0.00021 132 4YY 0.00009 0.00022 -0.00008 0.00008 -0.00034 133 4ZZ -0.00009 -0.00005 0.00001 0.00003 0.00021 134 4XY 0.00003 -0.00017 -0.00002 0.00028 0.00007 135 4XZ -0.00003 0.00008 0.00002 0.00001 -0.00004 136 4YZ 0.00020 -0.00002 0.00012 -0.00009 0.00018 137 17 H 1S -0.00155 0.00123 0.00019 -0.00082 0.00098 138 2S -0.00211 0.00239 0.00041 -0.00093 0.00075 139 18 H 1S -0.00100 -0.00013 0.00010 0.00069 0.00105 140 2S -0.00204 -0.00038 -0.00006 0.00099 0.00117 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 0.00016 0.00088 -0.00094 0.00017 0.00009 144 2PY 0.00000 0.00000 -0.00031 -0.00046 -0.00005 145 2PZ 0.00057 0.00045 -0.00014 -0.00175 -0.00007 146 3S 0.00011 0.00027 0.00047 0.00070 0.00070 147 3PX -0.00020 0.00035 -0.00083 -0.00011 -0.00009 148 3PY -0.00005 -0.00008 -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 O 1S -0.00013 -0.00024 -0.00001 -0.00001 0.00001 157 2S 0.00025 0.00047 0.00007 -0.00013 0.00003 158 2PX -0.00074 -0.00252 -0.00087 -0.00149 0.00036 159 2PY -0.00051 0.00016 0.00024 -0.00050 0.00001 160 2PZ 0.00126 0.00186 0.00054 0.00179 -0.00037 161 3S 0.00029 0.00151 -0.00019 0.00050 -0.00001 162 3PX -0.00057 -0.00228 -0.00059 -0.00134 0.00031 163 3PY -0.00046 0.00020 0.00018 -0.00030 -0.00001 164 3PZ 0.00101 0.00155 0.00056 0.00155 -0.00033 165 4XX -0.00002 -0.00012 -0.00002 -0.00009 0.00000 166 4YY -0.00002 -0.00004 0.00003 -0.00004 0.00001 167 4ZZ -0.00001 0.00003 0.00002 0.00003 -0.00001 168 4XY -0.00005 -0.00008 -0.00001 -0.00007 0.00001 169 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 170 4YZ 0.00000 0.00004 0.00001 -0.00002 -0.00002 171 21 C 1S 0.00013 0.00003 0.00003 0.00016 0.00007 172 2S -0.00018 0.00009 0.00003 -0.00059 -0.00011 173 2PX 0.00006 -0.00010 -0.00012 0.00040 0.00005 174 2PY 0.00002 0.00026 -0.00017 -0.00029 -0.00002 175 2PZ 0.00037 0.00014 0.00013 0.00018 -0.00016 176 3S -0.00020 -0.00002 -0.00016 -0.00112 -0.00013 177 3PX -0.00012 0.00010 -0.00009 0.00002 0.00009 178 3PY -0.00008 0.00009 -0.00006 -0.00014 0.00004 179 3PZ 0.00041 0.00051 0.00026 0.00024 -0.00028 180 4XX 0.00002 0.00004 0.00004 0.00007 -0.00002 181 4YY 0.00002 0.00002 -0.00003 -0.00003 0.00000 182 4ZZ -0.00004 -0.00008 -0.00001 0.00000 0.00001 183 4XY 0.00002 0.00010 0.00001 0.00004 -0.00001 184 4XZ 0.00002 0.00001 0.00002 0.00002 0.00000 185 4YZ -0.00002 -0.00009 0.00000 -0.00009 0.00001 186 22 H 1S 0.00009 0.00020 0.00012 0.00031 -0.00004 187 2S 0.00042 0.00041 0.00035 0.00087 -0.00012 188 23 H 1S -0.00012 -0.00023 0.00000 -0.00017 0.00002 189 2S -0.00042 -0.00084 -0.00028 -0.00005 0.00029 46 47 48 49 50 46 4 C 1S 2.05271 47 2S -0.06213 0.32496 48 2PX 0.00133 0.00226 0.36897 49 2PY -0.00053 -0.00162 -0.00011 0.41335 50 2PZ -0.00083 0.00777 0.03333 0.00266 0.39022 51 3S -0.16067 0.24765 -0.01951 -0.01123 -0.02947 52 3PX 0.00664 -0.02275 0.18139 -0.01273 -0.07523 53 3PY -0.00378 0.01621 -0.01321 0.13842 0.02578 54 3PZ 0.00494 -0.01459 -0.05968 0.00572 0.16793 55 4XX -0.01431 -0.00947 0.00801 0.00593 -0.00344 56 4YY -0.01700 -0.00308 -0.00427 -0.01307 -0.00039 57 4ZZ -0.01612 -0.00535 -0.00689 0.01026 -0.00257 58 4XY 0.00088 -0.00123 0.00498 0.00025 0.01075 59 4XZ -0.00455 0.00944 -0.00068 0.00920 -0.00219 60 4YZ 0.00203 -0.00342 0.00949 -0.00195 0.01031 61 5 H 1S 0.01228 -0.02562 0.01875 0.04295 0.01318 62 2S 0.01464 -0.02568 0.03388 0.08634 0.03936 63 6 H 1S -0.06016 0.11224 -0.13266 0.13074 -0.18748 64 2S -0.01303 0.02496 -0.12152 0.11783 -0.18086 65 7 C 1S -0.00069 0.00137 0.01089 -0.00262 -0.00738 66 2S 0.00058 -0.00173 -0.02272 0.00401 0.01701 67 2PX -0.00297 0.00820 0.07780 -0.01576 -0.05629 68 2PY 0.00009 0.00136 0.01163 -0.00430 -0.01176 69 2PZ 0.00128 -0.00391 -0.05906 0.01022 0.04328 70 3S 0.00390 -0.00677 -0.05255 0.01291 0.03694 71 3PX -0.00129 0.00638 0.05985 -0.01205 -0.04004 72 3PY 0.00151 -0.00182 0.02887 -0.00198 -0.02420 73 3PZ 0.00188 -0.00093 -0.04678 0.01428 0.04463 74 4XX -0.00022 0.00029 0.00077 -0.00019 0.00000 75 4YY -0.00006 0.00020 -0.00040 -0.00036 0.00041 76 4ZZ -0.00029 0.00039 0.00168 -0.00028 -0.00081 77 4XY -0.00007 0.00073 0.00112 -0.00003 0.00003 78 4XZ -0.00015 0.00017 0.00113 -0.00034 -0.00070 79 4YZ 0.00021 -0.00063 -0.00166 0.00047 0.00061 80 8 H 1S 0.00040 -0.00107 0.00591 0.00079 -0.00432 81 2S 0.00059 -0.00059 0.02536 0.00062 -0.01693 82 9 C 1S -0.00178 0.00269 0.00919 -0.00007 -0.00379 83 2S 0.00265 -0.00452 -0.02100 -0.00007 0.01060 84 2PX -0.00503 0.01912 0.03137 -0.00231 -0.00562 85 2PY 0.00170 -0.00504 -0.01827 0.00155 0.01159 86 2PZ 0.00224 -0.00609 -0.00582 0.00213 -0.00874 87 3S 0.00362 -0.01131 -0.05395 -0.00009 0.02764 88 3PX -0.00660 0.01009 0.00585 -0.00333 0.00107 89 3PY 0.00256 -0.00680 -0.01974 -0.00114 0.01112 90 3PZ 0.00154 -0.01149 -0.02471 0.00222 -0.00967 91 4XX -0.00079 0.00083 0.00598 -0.00039 -0.00412 92 4YY -0.00013 -0.00023 -0.00212 -0.00021 0.00109 93 4ZZ -0.00029 0.00012 -0.00135 -0.00021 0.00082 94 4XY -0.00016 0.00026 -0.00433 0.00101 0.00386 95 4XZ -0.00048 0.00093 -0.00196 0.00047 0.00187 96 4YZ -0.00029 0.00044 0.00517 -0.00091 -0.00430 97 10 H 1S 0.00083 -0.00296 -0.02682 0.00212 0.02058 98 2S 0.00005 -0.00132 -0.01967 0.00411 0.00494 99 11 H 1S 0.01211 -0.02454 -0.02454 -0.03576 -0.01200 100 2S 0.01361 -0.02472 -0.04780 -0.07143 -0.01045 101 12 H 1S -0.00849 0.01865 0.00146 -0.03521 0.00130 102 2S -0.01195 0.02528 0.01056 -0.06878 0.00305 103 13 C 1S -0.00300 0.00562 0.00514 0.00155 0.01145 104 2S 0.00649 -0.01505 -0.01444 -0.00592 -0.02805 105 2PX -0.00840 0.02187 -0.00068 0.01088 0.03290 106 2PY 0.00131 -0.00318 -0.00228 0.00421 -0.00688 107 2PZ -0.01208 0.03132 0.04903 0.00703 0.02307 108 3S 0.00759 -0.01647 0.00174 0.01091 -0.07811 109 3PX -0.00455 0.00904 -0.00128 0.00744 0.01497 110 3PY 0.00411 -0.00872 -0.00734 0.00450 -0.02096 111 3PZ -0.00802 0.01864 0.04076 -0.00837 0.02261 112 4XX -0.00114 0.00235 -0.00086 0.00219 0.00526 113 4YY 0.00068 -0.00152 -0.00310 -0.00171 -0.00200 114 4ZZ -0.00030 0.00016 0.00630 0.00095 -0.00133 115 4XY -0.00024 0.00073 0.00134 -0.00013 -0.00012 116 4XZ -0.00130 0.00292 -0.00156 0.00304 0.00928 117 4YZ -0.00054 0.00141 0.00384 0.00173 0.00056 118 14 H 1S -0.00759 0.01927 0.00233 0.01533 0.03244 119 2S -0.01116 0.02904 -0.00205 0.02105 0.07096 120 15 H 1S 0.00158 -0.00347 0.02933 -0.00309 -0.02865 121 2S 0.00141 -0.00404 0.02931 0.00014 -0.02535 122 16 C 1S -0.00267 0.00503 0.00128 -0.00375 0.00577 123 2S 0.00479 -0.00883 0.00214 0.00681 -0.01508 124 2PX -0.00207 0.00444 -0.00674 -0.00763 0.00881 125 2PY 0.00390 -0.00856 -0.02848 -0.01161 -0.00381 126 2PZ -0.00787 0.01255 -0.01132 -0.02367 0.02037 127 3S 0.01324 -0.02297 -0.02357 0.03017 -0.00945 128 3PX -0.00105 0.00171 -0.00051 -0.00183 0.00166 129 3PY 0.00348 -0.00737 -0.02761 -0.00892 0.00192 130 3PZ -0.00485 0.00736 -0.00614 -0.02432 0.00452 131 4XX -0.00029 0.00034 -0.00037 0.00022 0.00077 132 4YY -0.00010 0.00024 0.00061 -0.00192 -0.00177 133 4ZZ 0.00024 -0.00041 0.00010 0.00197 0.00059 134 4XY -0.00007 0.00035 0.00023 0.00100 0.00059 135 4XZ 0.00019 -0.00044 0.00102 0.00088 -0.00064 136 4YZ -0.00020 0.00081 0.00128 0.00015 0.00008 137 17 H 1S -0.00059 0.00017 0.00193 -0.00229 -0.00060 138 2S -0.00092 -0.00024 0.00533 -0.00698 -0.00760 139 18 H 1S -0.00137 0.00184 -0.00285 0.00018 0.00657 140 2S -0.00228 0.00336 -0.01502 0.00379 0.01956 141 19 O 1S 0.00025 -0.00139 -0.00322 -0.00047 0.00087 142 2S -0.00129 0.00317 0.00263 0.00153 0.00027 143 2PX 0.00317 -0.01246 -0.00852 -0.00184 -0.00689 144 2PY -0.00082 -0.00223 -0.00005 0.00070 0.00067 145 2PZ -0.00062 0.00105 0.00173 -0.00194 0.00446 146 3S 0.00114 0.00790 0.03874 0.00181 -0.01430 147 3PX 0.00189 -0.01050 -0.01370 -0.00021 -0.00372 148 3PY -0.00093 -0.00179 -0.00430 0.00012 0.00182 149 3PZ -0.00173 0.00208 -0.00205 -0.00177 0.00526 150 4XX -0.00008 -0.00055 -0.00230 0.00019 0.00099 151 4YY -0.00033 -0.00005 -0.00142 0.00003 0.00070 152 4ZZ -0.00035 0.00000 -0.00131 0.00040 0.00115 153 4XY -0.00003 0.00064 0.00059 0.00017 0.00032 154 4XZ 0.00017 0.00006 0.00018 0.00001 0.00009 155 4YZ 0.00007 0.00021 0.00132 -0.00016 -0.00089 156 20 O 1S 0.00003 0.00038 -0.00239 0.00041 0.00198 157 2S 0.00010 -0.00105 0.00425 -0.00032 -0.00298 158 2PX 0.00146 -0.00392 -0.04302 0.00710 0.03015 159 2PY -0.00082 -0.00067 -0.00103 -0.00082 0.00200 160 2PZ -0.00083 0.00297 0.03259 -0.00411 -0.02205 161 3S -0.00062 -0.00216 0.01710 -0.00387 -0.01806 162 3PX 0.00134 -0.00261 -0.03878 0.00824 0.03032 163 3PY -0.00076 -0.00013 -0.00031 -0.00031 0.00157 164 3PZ -0.00103 0.00346 0.03012 -0.00421 -0.01983 165 4XX 0.00009 -0.00010 -0.00275 0.00069 0.00236 166 4YY 0.00004 0.00005 -0.00045 0.00012 0.00073 167 4ZZ 0.00015 -0.00011 0.00128 0.00009 -0.00096 168 4XY 0.00003 -0.00009 -0.00141 0.00026 0.00123 169 4XZ 0.00002 -0.00004 0.00042 -0.00002 -0.00035 170 4YZ 0.00002 -0.00009 0.00003 0.00013 -0.00002 171 21 C 1S -0.00034 0.00050 0.00186 0.00057 -0.00048 172 2S 0.00067 -0.00179 -0.00524 -0.00022 0.00168 173 2PX -0.00090 0.00227 0.00497 0.00063 -0.00143 174 2PY 0.00109 -0.00156 -0.00104 -0.00156 -0.00200 175 2PZ 0.00032 0.00002 0.00697 -0.00135 -0.00802 176 3S 0.00165 -0.00332 -0.01102 -0.00436 0.00234 177 3PX 0.00030 -0.00055 0.00236 0.00139 -0.00356 178 3PY 0.00028 -0.00057 -0.00142 -0.00024 0.00167 179 3PZ -0.00027 0.00123 0.01152 -0.00191 -0.00961 180 4XX -0.00023 0.00067 0.00161 0.00012 -0.00048 181 4YY 0.00009 -0.00031 -0.00023 -0.00001 0.00004 182 4ZZ 0.00007 -0.00029 -0.00126 0.00012 0.00031 183 4XY 0.00002 -0.00031 0.00120 -0.00028 -0.00135 184 4XZ -0.00003 0.00015 0.00061 -0.00025 -0.00047 185 4YZ -0.00011 0.00011 -0.00132 0.00029 0.00148 186 22 H 1S -0.00094 0.00273 0.00763 -0.00022 -0.00253 187 2S -0.00200 0.00547 0.01682 -0.00112 -0.00554 188 23 H 1S 0.00063 -0.00138 -0.00488 0.00007 0.00086 189 2S 0.00066 -0.00226 -0.01326 0.00431 0.00874 51 52 53 54 55 51 3S 0.25008 52 3PX -0.00530 0.11998 53 3PY -0.00772 -0.02130 0.06236 54 3PZ -0.01273 -0.06577 0.01395 0.09329 55 4XX -0.00562 0.00526 -0.00006 -0.00248 0.00092 56 4YY -0.00311 -0.00157 -0.00297 0.00079 -0.00023 57 4ZZ -0.00246 -0.00264 0.00301 0.00047 0.00022 58 4XY -0.00261 -0.00016 -0.00037 0.00330 0.00019 59 4XZ 0.00814 -0.00040 0.00261 -0.00111 -0.00007 60 4YZ -0.00706 0.00159 0.00072 0.00212 -0.00003 61 5 H 1S -0.06039 -0.00249 0.01989 -0.00279 0.00081 62 2S -0.06761 -0.00573 0.03824 0.00226 0.00160 63 6 H 1S 0.11509 -0.03242 0.03911 -0.05972 -0.00192 64 2S 0.05423 -0.01789 0.02557 -0.05144 0.00069 65 7 C 1S 0.00207 0.00807 -0.00240 -0.00513 -0.00017 66 2S 0.00405 -0.01432 0.00315 0.01321 0.00011 67 2PX 0.03490 0.07598 -0.02113 -0.03845 -0.00104 68 2PY 0.00095 0.01105 0.00159 -0.01328 -0.00105 69 2PZ -0.02182 -0.05767 0.01044 0.03310 0.00011 70 3S -0.01672 -0.04058 0.01633 0.02603 0.00024 71 3PX 0.01873 0.05287 -0.01492 -0.03147 0.00003 72 3PY -0.00030 0.02554 0.00055 -0.01794 -0.00019 73 3PZ -0.02369 -0.04984 0.01446 0.02776 -0.00002 74 4XX -0.00099 -0.00035 0.00038 0.00045 -0.00005 75 4YY -0.00034 -0.00066 -0.00015 -0.00027 0.00002 76 4ZZ 0.00145 0.00194 -0.00056 -0.00077 -0.00002 77 4XY -0.00062 0.00072 0.00100 -0.00075 -0.00027 78 4XZ 0.00230 0.00173 -0.00120 0.00001 0.00005 79 4YZ -0.00015 -0.00124 -0.00023 0.00098 0.00026 80 8 H 1S 0.00813 0.00939 -0.00345 -0.00179 0.00094 81 2S 0.00617 0.02183 -0.00527 -0.01227 0.00117 82 9 C 1S 0.00660 0.00950 0.00149 -0.00354 -0.00071 83 2S -0.01526 -0.02241 -0.00030 0.00661 0.00088 84 2PX -0.01134 0.02166 0.01372 -0.02091 -0.00527 85 2PY -0.00914 -0.01859 -0.00229 0.01558 0.00107 86 2PZ -0.00463 -0.01002 -0.00721 0.00057 0.00439 87 3S -0.00266 -0.04284 -0.01054 0.02490 0.00169 88 3PX -0.00190 0.00789 0.00921 -0.00564 -0.00394 89 3PY -0.00725 -0.01495 -0.00064 0.01187 0.00085 90 3PZ 0.00411 -0.01272 -0.00996 0.00643 0.00308 91 4XX -0.00147 0.00315 -0.00123 -0.00385 0.00026 92 4YY 0.00113 -0.00074 0.00027 0.00119 -0.00010 93 4ZZ 0.00123 -0.00018 0.00052 0.00131 -0.00016 94 4XY -0.00143 -0.00423 0.00158 0.00243 -0.00005 95 4XZ -0.00108 -0.00206 0.00124 0.00098 -0.00017 96 4YZ 0.00187 0.00491 -0.00049 -0.00297 0.00001 97 10 H 1S -0.00649 -0.02163 0.00339 0.01689 -0.00102 98 2S -0.00200 -0.01156 0.00512 0.00920 -0.00139 99 11 H 1S -0.06200 -0.01712 -0.00229 -0.00667 -0.00145 100 2S -0.05922 -0.02896 -0.00593 -0.00120 -0.00308 101 12 H 1S 0.05609 0.00088 -0.03258 -0.00069 -0.00029 102 2S 0.06422 0.00666 -0.04800 -0.00210 -0.00007 103 13 C 1S 0.00522 0.00086 0.00403 0.00805 -0.00046 104 2S -0.00898 0.00033 -0.00849 -0.01522 0.00036 105 2PX 0.02769 -0.00835 0.02937 0.02849 -0.00027 106 2PY 0.00917 0.00778 0.00648 -0.00236 0.00009 107 2PZ 0.00219 0.01027 0.03196 -0.00731 -0.00133 108 3S 0.01674 0.02532 -0.02143 -0.03851 0.00276 109 3PX 0.00630 -0.00640 0.01540 0.01190 -0.00006 110 3PY -0.01091 0.00283 0.00708 -0.00932 -0.00007 111 3PZ -0.00609 0.00784 0.01122 -0.00484 -0.00042 112 4XX 0.00156 -0.00186 0.00297 0.00260 -0.00019 113 4YY -0.00276 -0.00146 0.00003 -0.00033 -0.00015 114 4ZZ 0.00089 0.00367 -0.00189 -0.00193 0.00036 115 4XY 0.00124 0.00085 0.00104 0.00037 0.00004 116 4XZ 0.00203 -0.00284 0.00235 0.00493 -0.00027 117 4YZ -0.00073 0.00128 0.00183 -0.00127 0.00005 118 14 H 1S 0.01769 -0.00668 0.02873 0.01867 -0.00089 119 2S 0.02302 -0.01668 0.03782 0.03879 -0.00252 120 15 H 1S -0.01229 0.01935 -0.00435 -0.03018 0.00081 121 2S -0.01121 0.01789 -0.00455 -0.02564 0.00164 122 16 C 1S 0.01091 0.00010 -0.00349 0.00343 0.00000 123 2S -0.02105 0.00217 0.00597 -0.00990 0.00002 124 2PX 0.01311 -0.00580 -0.01726 0.00098 0.00032 125 2PY -0.01905 -0.01993 -0.00709 0.00331 -0.00082 126 2PZ 0.07872 0.00222 -0.02448 0.03398 -0.00066 127 3S -0.06109 -0.01894 0.02945 -0.00435 -0.00152 128 3PX 0.00820 -0.00075 -0.00912 -0.00002 0.00052 129 3PY -0.01690 -0.01748 -0.00055 0.00540 -0.00108 130 3PZ 0.04098 0.00212 -0.01698 0.01556 -0.00033 131 4XX 0.00343 0.00067 -0.00109 0.00115 0.00006 132 4YY 0.00111 0.00062 -0.00183 -0.00139 0.00004 133 4ZZ -0.00283 -0.00075 0.00254 0.00033 -0.00006 134 4XY 0.00078 0.00013 0.00123 0.00081 0.00002 135 4XZ -0.00001 0.00164 -0.00060 -0.00082 0.00009 136 4YZ -0.00127 -0.00001 0.00086 -0.00131 -0.00003 137 17 H 1S 0.01949 0.00705 -0.01407 0.00038 0.00055 138 2S 0.02803 0.01616 -0.02154 -0.00397 0.00080 139 18 H 1S 0.02056 0.00050 0.00488 0.01533 -0.00054 140 2S 0.01847 -0.01192 0.00768 0.02316 -0.00055 141 19 O 1S 0.00079 -0.00142 -0.00426 0.00192 0.00007 142 2S -0.00745 -0.00210 0.00988 -0.00330 -0.00017 143 2PX -0.01266 -0.00816 -0.01627 -0.00863 0.00235 144 2PY 0.03844 0.01578 0.00470 0.01122 -0.00047 145 2PZ 0.04570 0.02054 0.00925 0.01853 -0.00184 146 3S 0.00169 0.02453 0.01277 -0.01834 -0.00011 147 3PX -0.01067 -0.01122 -0.01247 -0.00387 0.00200 148 3PY 0.02535 0.00766 0.00281 0.00921 -0.00036 149 3PZ 0.03137 0.01284 0.00865 0.01389 -0.00202 150 4XX 0.00069 -0.00147 -0.00013 0.00156 0.00013 151 4YY -0.00216 -0.00173 -0.00044 0.00007 0.00000 152 4ZZ -0.00044 -0.00103 0.00032 0.00067 -0.00012 153 4XY -0.00004 0.00020 0.00066 0.00002 -0.00009 154 4XZ -0.00101 -0.00032 0.00012 -0.00034 -0.00002 155 4YZ -0.00163 0.00030 -0.00037 -0.00151 0.00002 156 20 O 1S -0.00543 -0.00314 0.00232 0.00044 0.00000 157 2S 0.01365 0.00674 -0.00621 0.00084 0.00009 158 2PX -0.02271 -0.04386 0.01548 0.02318 0.00031 159 2PY 0.01673 0.00767 -0.00397 0.01234 -0.00001 160 2PZ 0.01045 0.03157 -0.00332 -0.02613 -0.00068 161 3S 0.01897 0.01955 -0.00642 -0.00832 -0.00044 162 3PX -0.01853 -0.03920 0.01308 0.02231 0.00021 163 3PY 0.01304 0.00583 -0.00226 0.00876 -0.00012 164 3PZ 0.01211 0.02958 -0.00470 -0.02175 -0.00053 165 4XX -0.00048 -0.00241 0.00063 0.00160 0.00002 166 4YY 0.00033 -0.00017 -0.00018 0.00089 0.00002 167 4ZZ -0.00012 0.00105 -0.00029 -0.00081 0.00007 168 4XY -0.00098 -0.00170 0.00061 0.00083 0.00003 169 4XZ 0.00059 0.00058 -0.00016 -0.00001 0.00001 170 4YZ -0.00005 0.00005 -0.00005 -0.00032 0.00003 171 21 C 1S 0.00279 0.00243 0.00033 -0.00011 -0.00014 172 2S -0.00557 -0.00495 -0.00172 0.00179 0.00027 173 2PX 0.01185 0.00676 0.00378 -0.00028 -0.00038 174 2PY -0.00972 -0.00404 -0.00215 -0.00347 0.00024 175 2PZ -0.00517 0.00460 -0.00089 -0.00843 -0.00017 176 3S -0.00761 -0.00954 -0.00351 0.00352 0.00052 177 3PX 0.00088 0.00233 0.00134 -0.00239 0.00000 178 3PY 0.00171 -0.00068 -0.00043 0.00243 -0.00004 179 3PZ 0.00308 0.01175 -0.00035 -0.00791 -0.00057 180 4XX 0.00205 0.00194 0.00033 -0.00015 -0.00011 181 4YY 0.00078 0.00019 0.00022 0.00015 0.00000 182 4ZZ -0.00281 -0.00202 -0.00042 -0.00013 0.00010 183 4XY 0.00118 0.00160 -0.00109 -0.00084 0.00006 184 4XZ -0.00047 0.00030 -0.00028 -0.00039 -0.00001 185 4YZ 0.00189 -0.00040 0.00074 0.00206 -0.00009 186 22 H 1S 0.01089 0.00930 0.00200 -0.00085 -0.00050 187 2S 0.01796 0.01861 0.00258 -0.00354 -0.00101 188 23 H 1S -0.01206 -0.00794 -0.00186 -0.00143 0.00039 189 2S -0.01737 -0.01861 -0.00056 0.00370 0.00096 56 57 58 59 60 56 4YY 0.00114 57 4ZZ -0.00019 0.00089 58 4XY 0.00000 -0.00032 0.00095 59 4XZ -0.00048 0.00026 -0.00017 0.00067 60 4YZ 0.00014 -0.00011 0.00042 -0.00028 0.00117 61 5 H 1S 0.00186 0.00079 0.00512 -0.00002 0.00716 62 2S -0.00151 0.00192 0.00529 0.00049 0.00783 63 6 H 1S -0.00407 0.00550 -0.00785 0.00828 -0.01087 64 2S -0.00362 0.00647 -0.00774 0.00608 -0.01062 65 7 C 1S -0.00007 -0.00009 -0.00015 0.00014 0.00012 66 2S 0.00011 0.00012 0.00040 -0.00022 -0.00031 67 2PX 0.00086 0.00078 -0.00033 0.00094 0.00042 68 2PY 0.00089 0.00044 -0.00083 -0.00027 0.00109 69 2PZ -0.00024 -0.00055 -0.00062 -0.00048 0.00030 70 3S 0.00068 -0.00088 0.00199 -0.00100 -0.00083 71 3PX 0.00029 0.00002 0.00069 0.00051 -0.00006 72 3PY 0.00078 -0.00009 -0.00034 -0.00015 0.00064 73 3PZ -0.00031 -0.00039 0.00057 -0.00056 0.00063 74 4XX 0.00003 -0.00002 -0.00023 0.00002 0.00018 75 4YY 0.00000 -0.00001 0.00009 -0.00003 -0.00004 76 4ZZ -0.00001 0.00004 0.00008 0.00004 -0.00003 77 4XY 0.00012 0.00015 -0.00017 0.00000 0.00028 78 4XZ -0.00001 -0.00003 0.00010 0.00003 -0.00011 79 4YZ -0.00010 -0.00014 0.00022 0.00001 -0.00028 80 8 H 1S -0.00043 -0.00017 0.00129 0.00016 -0.00121 81 2S -0.00052 -0.00024 0.00125 0.00024 -0.00070 82 9 C 1S 0.00004 -0.00029 -0.00017 0.00039 0.00066 83 2S -0.00016 0.00024 0.00053 -0.00088 -0.00094 84 2PX 0.00263 0.00290 -0.00297 0.00048 0.00435 85 2PY -0.00085 -0.00015 0.00044 -0.00018 -0.00114 86 2PZ -0.00130 -0.00243 0.00268 0.00039 -0.00363 87 3S -0.00170 0.00040 0.00083 -0.00036 -0.00243 88 3PX 0.00184 0.00224 -0.00266 0.00043 0.00313 89 3PY 0.00011 -0.00089 0.00134 -0.00057 -0.00123 90 3PZ -0.00116 -0.00129 0.00150 0.00028 -0.00358 91 4XX -0.00010 -0.00022 0.00008 0.00007 -0.00014 92 4YY 0.00008 0.00001 -0.00001 -0.00004 0.00004 93 4ZZ 0.00007 0.00017 -0.00011 0.00001 0.00009 94 4XY -0.00004 0.00002 -0.00003 0.00000 0.00001 95 4XZ 0.00010 0.00012 -0.00007 -0.00003 0.00009 96 4YZ 0.00007 0.00000 0.00001 0.00008 0.00002 97 10 H 1S 0.00002 0.00110 -0.00076 -0.00068 0.00057 98 2S 0.00026 0.00140 -0.00166 -0.00025 0.00089 99 11 H 1S 0.00806 -0.00273 0.00411 -0.00313 0.00349 100 2S 0.00889 -0.00329 0.00215 -0.00474 0.00262 101 12 H 1S -0.00127 -0.00082 0.00167 -0.00028 0.00090 102 2S -0.00118 -0.00192 0.00249 -0.00048 0.00055 103 13 C 1S 0.00081 -0.00156 0.00079 -0.00073 0.00027 104 2S -0.00158 0.00302 -0.00173 0.00157 -0.00069 105 2PX 0.00138 -0.00378 0.00102 -0.00129 0.00015 106 2PY -0.00124 0.00210 -0.00250 0.00115 0.00024 107 2PZ 0.00397 -0.00733 0.00401 -0.00608 0.00074 108 3S -0.00435 0.00350 -0.00172 0.00278 -0.00357 109 3PX 0.00070 -0.00170 0.00039 -0.00060 0.00017 110 3PY 0.00008 0.00119 -0.00209 0.00026 -0.00024 111 3PZ 0.00203 -0.00434 0.00270 -0.00305 0.00127 112 4XX 0.00007 -0.00013 0.00006 -0.00013 0.00012 113 4YY 0.00035 -0.00005 0.00000 -0.00017 0.00008 114 4ZZ -0.00033 0.00002 0.00010 0.00024 -0.00004 115 4XY -0.00002 -0.00015 0.00001 -0.00004 -0.00002 116 4XZ -0.00010 0.00019 -0.00001 0.00024 0.00032 117 4YZ -0.00011 -0.00019 0.00008 -0.00012 -0.00005 118 14 H 1S 0.00033 -0.00156 0.00015 -0.00073 0.00083 119 2S 0.00077 -0.00124 0.00045 -0.00081 0.00265 120 15 H 1S -0.00014 -0.00072 0.00062 -0.00133 -0.00077 121 2S -0.00013 -0.00169 0.00141 -0.00151 -0.00146 122 16 C 1S -0.00020 -0.00037 -0.00004 0.00009 -0.00021 123 2S 0.00036 0.00057 0.00040 -0.00017 0.00066 124 2PX 0.00065 -0.00085 0.00037 -0.00006 -0.00122 125 2PY 0.00190 -0.00047 0.00034 -0.00073 -0.00083 126 2PZ 0.00059 -0.00074 -0.00159 0.00000 -0.00019 127 3S 0.00205 0.00193 -0.00050 -0.00079 0.00335 128 3PX -0.00004 -0.00043 0.00021 0.00014 -0.00073 129 3PY 0.00223 -0.00055 0.00015 -0.00102 -0.00066 130 3PZ 0.00057 -0.00068 -0.00145 -0.00003 -0.00060 131 4XX 0.00000 -0.00005 0.00006 0.00003 -0.00020 132 4YY -0.00008 0.00000 0.00012 0.00001 0.00000 133 4ZZ 0.00004 0.00005 -0.00026 -0.00002 0.00013 134 4XY -0.00002 -0.00008 0.00008 -0.00002 0.00000 135 4XZ 0.00005 -0.00005 0.00014 0.00004 -0.00038 136 4YZ 0.00008 -0.00019 0.00027 -0.00018 0.00006 137 17 H 1S 0.00013 -0.00008 0.00000 0.00035 -0.00131 138 2S 0.00006 -0.00013 0.00028 0.00060 -0.00304 139 18 H 1S -0.00031 0.00069 -0.00159 0.00023 0.00150 140 2S -0.00064 0.00071 -0.00181 0.00036 0.00143 141 19 O 1S -0.00006 -0.00013 -0.00001 -0.00007 -0.00018 142 2S 0.00022 0.00056 -0.00003 0.00008 0.00030 143 2PX -0.00167 -0.00253 0.00170 -0.00035 -0.00253 144 2PY -0.00014 -0.00020 -0.00006 0.00047 0.00051 145 2PZ 0.00100 0.00209 -0.00139 0.00009 0.00235 146 3S 0.00019 0.00009 0.00011 0.00016 0.00123 147 3PX -0.00128 -0.00180 0.00141 -0.00017 -0.00239 148 3PY -0.00012 -0.00005 -0.00014 0.00034 0.00031 149 3PZ 0.00108 0.00199 -0.00138 0.00012 0.00209 150 4XX -0.00005 -0.00002 0.00009 0.00000 -0.00014 151 4YY 0.00002 0.00003 0.00000 -0.00002 -0.00005 152 4ZZ 0.00001 0.00007 -0.00009 0.00001 0.00008 153 4XY 0.00007 0.00009 -0.00006 0.00000 0.00010 154 4XZ 0.00001 0.00003 -0.00001 -0.00002 0.00002 155 4YZ 0.00000 -0.00006 0.00002 -0.00001 -0.00002 156 20 O 1S -0.00004 0.00000 0.00015 -0.00004 -0.00002 157 2S 0.00004 -0.00011 -0.00016 0.00009 -0.00007 158 2PX -0.00041 -0.00058 -0.00003 -0.00051 0.00033 159 2PY -0.00024 -0.00028 0.00001 0.00026 -0.00006 160 2PZ 0.00034 0.00066 0.00025 0.00007 0.00020 161 3S 0.00028 0.00054 -0.00178 0.00022 0.00067 162 3PX -0.00031 -0.00046 0.00025 -0.00043 0.00026 163 3PY -0.00018 -0.00004 -0.00020 0.00024 0.00007 164 3PZ 0.00030 0.00051 0.00043 0.00015 0.00008 165 4XX -0.00002 -0.00001 0.00007 -0.00002 -0.00004 166 4YY -0.00002 -0.00004 0.00007 0.00000 -0.00003 167 4ZZ -0.00002 -0.00003 0.00009 0.00001 -0.00008 168 4XY -0.00003 -0.00003 0.00002 -0.00002 0.00001 169 4XZ 0.00000 0.00000 -0.00001 0.00001 -0.00001 170 4YZ -0.00002 0.00000 0.00006 0.00000 -0.00005 171 21 C 1S -0.00001 -0.00005 -0.00008 0.00009 0.00010 172 2S -0.00017 0.00000 0.00016 -0.00011 -0.00026 173 2PX 0.00030 0.00020 -0.00013 0.00023 0.00037 174 2PY 0.00004 0.00020 -0.00006 -0.00024 -0.00019 175 2PZ 0.00010 0.00011 -0.00029 0.00014 0.00024 176 3S -0.00031 -0.00026 0.00027 -0.00021 -0.00048 177 3PX -0.00001 0.00012 -0.00013 0.00011 0.00014 178 3PY -0.00003 0.00003 -0.00009 -0.00008 0.00011 179 3PZ 0.00029 0.00067 -0.00046 0.00021 0.00057 180 4XX 0.00009 0.00013 -0.00005 0.00004 0.00009 181 4YY -0.00002 0.00000 0.00001 -0.00002 0.00002 182 4ZZ -0.00006 -0.00011 0.00004 -0.00001 -0.00009 183 4XY -0.00004 -0.00008 0.00006 0.00002 -0.00010 184 4XZ 0.00002 0.00001 -0.00002 0.00000 0.00001 185 4YZ 0.00003 0.00004 -0.00007 0.00001 0.00012 186 22 H 1S 0.00037 0.00047 -0.00021 0.00017 0.00044 187 2S 0.00070 0.00082 -0.00047 0.00027 0.00086 188 23 H 1S -0.00023 -0.00041 0.00014 -0.00006 -0.00038 189 2S -0.00051 -0.00114 0.00053 -0.00017 -0.00089 61 62 63 64 65 61 5 H 1S 0.21693 62 2S 0.17899 0.17164 63 6 H 1S -0.02222 -0.02568 0.21693 64 2S -0.02568 -0.03291 0.17899 0.17164 65 7 C 1S -0.00015 -0.00151 -0.00005 0.00058 2.05255 66 2S -0.00040 0.00010 -0.00019 -0.00103 -0.06338 67 2PX -0.00505 -0.01516 0.00044 0.00607 0.01203 68 2PY -0.00069 -0.00607 -0.00075 -0.00444 -0.00506 69 2PZ 0.00682 0.00957 -0.00028 -0.00384 0.01511 70 3S 0.00376 0.00975 -0.00200 -0.00661 -0.17203 71 3PX -0.00141 -0.00671 -0.00181 0.00104 0.01878 72 3PY 0.00192 -0.00048 -0.00061 -0.00090 -0.00736 73 3PZ 0.01246 0.01872 -0.00424 -0.00986 0.00255 74 4XX 0.00035 0.00029 -0.00016 -0.00018 -0.01177 75 4YY -0.00008 -0.00018 -0.00019 -0.00042 -0.01725 76 4ZZ 0.00003 0.00021 -0.00006 0.00012 -0.01571 77 4XY -0.00004 0.00046 -0.00041 -0.00102 -0.00020 78 4XZ 0.00002 -0.00056 0.00004 0.00048 -0.00345 79 4YZ -0.00023 -0.00024 0.00040 0.00077 -0.00424 80 8 H 1S -0.00193 -0.00036 0.00095 0.00361 -0.06820 81 2S 0.00431 0.00495 -0.00010 0.00234 -0.02048 82 9 C 1S -0.00005 0.00058 -0.00015 -0.00151 0.01947 83 2S -0.00019 -0.00103 -0.00040 0.00010 -0.04084 84 2PX 0.00044 0.00607 -0.00505 -0.01516 0.01341 85 2PY 0.00075 0.00444 0.00069 0.00607 0.08014 86 2PZ -0.00028 -0.00384 0.00682 0.00957 -0.01091 87 3S -0.00200 -0.00662 0.00376 0.00975 0.00180 88 3PX -0.00181 0.00104 -0.00141 -0.00671 0.00344 89 3PY 0.00061 0.00090 -0.00192 0.00049 0.00105 90 3PZ -0.00424 -0.00986 0.01246 0.01872 -0.00661 91 4XX -0.00016 -0.00018 0.00035 0.00029 0.00325 92 4YY -0.00019 -0.00042 -0.00008 -0.00018 -0.00653 93 4ZZ -0.00006 0.00012 0.00003 0.00021 0.00346 94 4XY 0.00041 0.00102 0.00004 -0.00046 -0.00007 95 4XZ 0.00004 0.00048 0.00002 -0.00056 0.00133 96 4YZ -0.00040 -0.00077 0.00023 0.00024 -0.00081 97 10 H 1S 0.00095 0.00362 -0.00193 -0.00036 0.01654 98 2S -0.00010 0.00234 0.00431 0.00495 0.02040 99 11 H 1S -0.00941 -0.01833 -0.02289 -0.02724 -0.00154 100 2S -0.02008 -0.02682 -0.02758 -0.03410 -0.00261 101 12 H 1S -0.02289 -0.02724 -0.00941 -0.01833 0.00408 102 2S -0.02758 -0.03410 -0.02008 -0.02682 0.00292 103 13 C 1S -0.00090 -0.00047 -0.00710 -0.00909 -0.00135 104 2S 0.00147 -0.00005 0.01561 0.02150 0.00331 105 2PX 0.00009 0.00382 -0.01138 -0.02683 0.00010 106 2PY -0.00103 -0.00097 0.01106 0.01592 -0.00131 107 2PZ -0.00298 0.00410 -0.03375 -0.06649 -0.00447 108 3S 0.00354 -0.00168 0.04177 0.05147 0.00485 109 3PX 0.00130 0.00383 -0.00463 -0.01221 -0.00199 110 3PY 0.00023 0.00067 0.01304 0.01569 0.00085 111 3PZ -0.00070 0.00421 -0.02991 -0.04622 -0.00127 112 4XX 0.00044 0.00114 -0.00119 -0.00276 -0.00017 113 4YY -0.00008 -0.00033 0.00007 -0.00017 0.00005 114 4ZZ 0.00018 -0.00007 -0.00017 0.00099 0.00010 115 4XY 0.00020 0.00069 -0.00039 -0.00092 0.00010 116 4XZ 0.00062 0.00148 -0.00149 -0.00196 0.00018 117 4YZ 0.00110 0.00253 -0.00084 -0.00199 -0.00019 118 14 H 1S 0.00342 0.01033 -0.00882 -0.02287 0.00009 119 2S 0.00712 0.01814 -0.02135 -0.03822 -0.00157 120 15 H 1S -0.00063 -0.00022 -0.00035 -0.00360 -0.00124 121 2S -0.00020 -0.00043 -0.00121 -0.00328 -0.00321 122 16 C 1S -0.00710 -0.00909 -0.00090 -0.00047 -0.00160 123 2S 0.01561 0.02150 0.00147 -0.00004 0.00237 124 2PX -0.01137 -0.02682 0.00009 0.00382 0.00275 125 2PY -0.01107 -0.01593 0.00103 0.00098 0.00037 126 2PZ -0.03375 -0.06649 -0.00298 0.00410 -0.00219 127 3S 0.04176 0.05147 0.00354 -0.00168 0.00255 128 3PX -0.00462 -0.01220 0.00130 0.00383 0.00447 129 3PY -0.01304 -0.01570 -0.00023 -0.00067 0.00152 130 3PZ -0.02990 -0.04621 -0.00070 0.00421 -0.00310 131 4XX -0.00119 -0.00276 0.00044 0.00114 -0.00041 132 4YY 0.00007 -0.00017 -0.00008 -0.00033 0.00002 133 4ZZ -0.00017 0.00099 0.00018 -0.00007 -0.00071 134 4XY 0.00039 0.00092 -0.00020 -0.00069 -0.00011 135 4XZ -0.00149 -0.00196 0.00062 0.00148 0.00080 136 4YZ 0.00084 0.00199 -0.00110 -0.00253 0.00005 137 17 H 1S -0.00882 -0.02287 0.00342 0.01033 0.00211 138 2S -0.02135 -0.03821 0.00712 0.01814 0.00286 139 18 H 1S -0.00034 -0.00360 -0.00063 -0.00022 -0.00263 140 2S -0.00120 -0.00328 -0.00021 -0.00044 -0.00281 141 19 O 1S -0.00010 -0.00077 0.00019 0.00148 -0.00177 142 2S 0.00005 0.00190 0.00028 -0.00269 0.00716 143 2PX -0.00034 -0.00462 0.00315 0.00741 -0.01256 144 2PY -0.00008 -0.00423 0.00017 0.00120 -0.02271 145 2PZ -0.00141 -0.00298 -0.00405 -0.00151 0.00200 146 3S 0.00234 0.00493 -0.00398 -0.00954 -0.00338 147 3PX -0.00114 -0.00489 0.00455 0.00836 -0.00941 148 3PY -0.00026 -0.00317 0.00079 0.00169 -0.01410 149 3PZ -0.00126 -0.00198 -0.00269 -0.00184 0.00235 150 4XX -0.00010 -0.00028 0.00028 0.00063 0.00027 151 4YY -0.00015 0.00000 0.00012 0.00018 0.00139 152 4ZZ 0.00007 0.00022 0.00003 -0.00002 0.00102 153 4XY 0.00012 0.00030 -0.00020 -0.00051 -0.00070 154 4XZ 0.00005 0.00015 -0.00012 -0.00021 -0.00006 155 4YZ -0.00001 -0.00001 -0.00002 -0.00026 -0.00092 156 20 O 1S 0.00019 0.00148 -0.00010 -0.00077 0.00537 157 2S 0.00028 -0.00270 0.00005 0.00190 -0.00988 158 2PX 0.00315 0.00741 -0.00034 -0.00462 0.05683 159 2PY -0.00017 -0.00120 0.00008 0.00423 -0.02547 160 2PZ -0.00405 -0.00151 -0.00141 -0.00298 0.03477 161 3S -0.00398 -0.00955 0.00234 0.00493 0.01404 162 3PX 0.00455 0.00836 -0.00114 -0.00489 0.02658 163 3PY -0.00079 -0.00169 0.00026 0.00317 -0.01946 164 3PZ -0.00269 -0.00184 -0.00126 -0.00198 0.01512 165 4XX 0.00028 0.00063 -0.00010 -0.00028 -0.00369 166 4YY 0.00012 0.00018 -0.00015 0.00000 -0.00126 167 4ZZ 0.00003 -0.00002 0.00007 0.00022 -0.00089 168 4XY 0.00020 0.00051 -0.00012 -0.00030 0.00464 169 4XZ -0.00012 -0.00021 0.00005 0.00015 -0.00489 170 4YZ 0.00002 0.00026 0.00001 0.00001 0.00277 171 21 C 1S 0.00003 -0.00020 0.00003 -0.00020 -0.00316 172 2S 0.00031 0.00145 0.00031 0.00145 0.00672 173 2PX -0.00016 -0.00178 -0.00016 -0.00178 -0.01114 174 2PY -0.00010 -0.00108 0.00010 0.00108 -0.00217 175 2PZ 0.00118 0.00026 0.00118 0.00027 -0.00866 176 3S 0.00015 0.00175 0.00015 0.00175 0.00988 177 3PX 0.00114 0.00061 0.00114 0.00061 -0.00779 178 3PY 0.00068 0.00008 -0.00068 -0.00008 -0.00139 179 3PZ 0.00049 0.00033 0.00049 0.00033 -0.00626 180 4XX -0.00009 -0.00015 -0.00009 -0.00015 -0.00162 181 4YY -0.00008 -0.00005 -0.00008 -0.00005 0.00217 182 4ZZ 0.00028 0.00025 0.00028 0.00025 -0.00094 183 4XY -0.00019 -0.00050 0.00019 0.00050 -0.00103 184 4XZ -0.00003 -0.00001 -0.00003 -0.00001 -0.00005 185 4YZ 0.00017 0.00019 -0.00017 -0.00019 0.00000 186 22 H 1S -0.00069 -0.00122 -0.00069 -0.00122 -0.00481 187 2S -0.00180 -0.00266 -0.00180 -0.00266 -0.00436 188 23 H 1S 0.00108 0.00093 0.00108 0.00093 -0.00289 189 2S 0.00129 0.00051 0.00129 0.00051 -0.00328 66 67 68 69 70 66 2S 0.33288 67 2PX -0.01860 0.34621 68 2PY 0.01302 0.04015 0.43071 69 2PZ -0.02722 -0.02221 0.02891 0.37881 70 3S 0.27248 -0.09835 -0.01738 -0.02415 0.30240 71 3PX -0.03665 0.16687 0.03758 -0.08370 -0.06511 72 3PY 0.00397 0.05102 0.12294 -0.01635 0.00109 73 3PZ -0.01649 -0.08141 -0.01243 0.16317 0.01251 74 4XX -0.01308 0.01163 -0.00700 0.01131 -0.01110 75 4YY -0.00101 -0.00623 0.01259 -0.00557 -0.00002 76 4ZZ -0.00410 -0.00184 -0.01309 -0.00482 -0.00313 77 4XY 0.00034 -0.00113 0.00496 -0.01133 0.00070 78 4XZ 0.00809 0.01110 -0.00916 0.00702 0.00261 79 4YZ 0.00860 -0.01262 -0.00769 -0.00937 0.01358 80 8 H 1S 0.13566 -0.06570 -0.16923 -0.19076 0.13824 81 2S 0.04650 -0.03957 -0.13846 -0.15449 0.05310 82 9 C 1S -0.04084 0.01341 -0.08014 -0.01089 0.00180 83 2S 0.07591 -0.02567 0.16581 0.01980 0.02807 84 2PX -0.02567 0.16094 0.01944 -0.09938 -0.06626 85 2PY -0.16580 -0.01945 -0.32465 0.03391 -0.12944 86 2PZ 0.01983 -0.09938 -0.03383 0.11879 0.07407 87 3S 0.02807 -0.06625 0.12946 0.07403 -0.02100 88 3PX -0.00368 0.09438 0.01940 -0.05076 -0.03377 89 3PY -0.01885 -0.02433 -0.10079 0.02189 0.01284 90 3PZ 0.01819 -0.06394 -0.03849 0.08164 0.04415 91 4XX -0.00759 -0.00048 -0.01313 -0.00040 -0.00418 92 4YY 0.01193 0.00092 0.00799 0.00075 0.01065 93 4ZZ -0.00793 0.00233 -0.01007 -0.00379 -0.00858 94 4XY 0.00037 -0.01259 -0.00563 0.00419 0.00612 95 4XZ -0.00307 0.00017 -0.00448 -0.00034 -0.00378 96 4YZ 0.00171 0.00512 -0.00038 -0.01435 0.00373 97 10 H 1S -0.03648 0.00832 -0.04030 0.00081 -0.06701 98 2S -0.04063 0.02370 -0.06419 0.00813 -0.06604 99 11 H 1S 0.00205 0.00479 0.00970 -0.00401 0.02037 100 2S 0.00376 -0.00464 0.01642 0.00638 0.02622 101 12 H 1S -0.00634 0.01726 0.01446 -0.00486 -0.02949 102 2S -0.00297 0.02258 0.01732 -0.01181 -0.02846 103 13 C 1S 0.00251 -0.00749 -0.00026 0.00676 0.00525 104 2S -0.00446 0.01643 0.00225 -0.01383 -0.02180 105 2PX -0.00034 -0.00554 -0.00294 0.00340 -0.00052 106 2PY 0.00182 -0.00836 -0.00296 0.00671 0.00381 107 2PZ 0.00621 -0.02316 0.00042 0.01780 0.04389 108 3S -0.00903 0.04191 -0.00883 -0.03611 -0.04200 109 3PX 0.00102 -0.01623 -0.00246 0.00601 0.00318 110 3PY -0.00100 -0.00751 -0.00146 0.01048 0.00214 111 3PZ 0.00195 -0.01812 0.00012 0.01474 0.02033 112 4XX 0.00043 -0.00142 0.00011 0.00136 0.00139 113 4YY -0.00014 0.00112 0.00098 -0.00090 0.00026 114 4ZZ -0.00004 -0.00045 -0.00111 0.00048 -0.00033 115 4XY 0.00003 -0.00026 -0.00047 0.00017 -0.00040 116 4XZ -0.00024 0.00165 0.00062 -0.00135 -0.00187 117 4YZ -0.00007 -0.00050 -0.00021 0.00023 0.00164 118 14 H 1S 0.00017 -0.00263 -0.00031 0.00231 0.00045 119 2S 0.00337 0.00527 0.00815 -0.00188 0.00729 120 15 H 1S 0.00104 -0.00605 -0.00206 0.00385 0.01568 121 2S 0.00341 -0.02198 -0.00740 0.01342 0.02781 122 16 C 1S 0.00232 -0.00601 -0.00138 0.00522 0.00606 123 2S -0.00724 0.01600 0.00410 -0.01807 -0.00124 124 2PX -0.00839 0.01449 0.00285 -0.01389 -0.00167 125 2PY 0.00112 0.00147 0.00184 0.00170 -0.00814 126 2PZ 0.01167 -0.01969 -0.00129 0.01865 -0.01872 127 3S -0.00749 0.01137 -0.00174 -0.00090 0.00820 128 3PX -0.00430 0.01166 0.00524 0.00415 -0.00074 129 3PY 0.00069 -0.00822 0.00237 0.00976 -0.00022 130 3PZ 0.00600 -0.00175 0.00097 0.00681 -0.00599 131 4XX 0.00046 0.00106 -0.00006 -0.00134 0.00009 132 4YY -0.00044 0.00241 0.00090 -0.00246 -0.00193 133 4ZZ 0.00039 -0.00460 -0.00118 0.00367 0.00176 134 4XY 0.00043 -0.00026 0.00006 0.00017 0.00003 135 4XZ -0.00161 0.00571 0.00109 -0.00603 -0.00100 136 4YZ -0.00026 0.00064 0.00024 -0.00063 0.00124 137 17 H 1S -0.00547 0.01758 0.00282 -0.01902 -0.00477 138 2S -0.00626 0.01628 0.00553 -0.03805 -0.01425 139 18 H 1S 0.00805 -0.02530 -0.00456 0.02413 -0.00338 140 2S 0.01140 -0.05155 -0.00981 0.05074 0.00315 141 19 O 1S 0.00495 0.00446 0.00162 0.00858 -0.01912 142 2S -0.01548 -0.01397 -0.01727 -0.01589 0.03953 143 2PX 0.02728 -0.07077 0.03231 0.04711 0.05189 144 2PY 0.05458 0.02756 0.05834 0.01344 0.11865 145 2PZ -0.00190 0.04870 0.05122 -0.05769 -0.02258 146 3S -0.00398 -0.01643 0.03055 -0.06696 0.06991 147 3PX 0.02046 -0.05944 0.01728 0.04762 0.04012 148 3PY 0.03728 0.01912 0.03997 0.01435 0.07832 149 3PZ -0.00388 0.04773 0.04114 -0.05147 -0.02363 150 4XX 0.00014 -0.00368 -0.00416 0.00503 0.00129 151 4YY -0.00234 -0.00091 -0.00258 0.00125 -0.00668 152 4ZZ -0.00120 0.00256 -0.00250 -0.00056 -0.00190 153 4XY 0.00154 0.00303 0.00608 -0.00086 -0.00119 154 4XZ 0.00020 0.00117 0.00136 0.00027 -0.00024 155 4YZ 0.00213 0.00170 0.00473 0.00040 0.00089 156 20 O 1S -0.00687 -0.02953 0.00841 -0.02341 0.03365 157 2S 0.01073 0.06593 -0.03094 0.05397 -0.08565 158 2PX -0.12361 -0.16693 0.10823 -0.18561 -0.03606 159 2PY 0.05164 0.09859 -0.03170 0.06629 0.06383 160 2PZ -0.06520 -0.17837 0.07010 -0.08075 -0.07378 161 3S -0.02641 0.06860 0.04044 0.04687 -0.14502 162 3PX -0.06226 -0.10154 0.05727 -0.09088 -0.00386 163 3PY 0.03878 0.07144 -0.02505 0.04913 0.04535 164 3PZ -0.02656 -0.08267 0.04074 -0.05661 -0.04402 165 4XX 0.00605 -0.00641 -0.00823 0.00739 0.00707 166 4YY 0.00120 0.00465 -0.00050 0.00290 0.00255 167 4ZZ 0.00060 0.00146 -0.00487 -0.00969 0.00268 168 4XY -0.00906 -0.00889 -0.00340 -0.01056 -0.00459 169 4XZ 0.00780 0.00431 -0.00310 -0.00128 0.00512 170 4YZ -0.00504 -0.01130 -0.00410 -0.00184 -0.00392 171 21 C 1S 0.00630 0.00913 0.01013 0.00381 0.00669 172 2S -0.01756 -0.02190 -0.03219 -0.01021 -0.01117 173 2PX 0.02806 0.02079 0.01614 0.02271 0.04028 174 2PY 0.00474 0.03532 -0.02089 0.03815 -0.01437 175 2PZ 0.02121 0.03431 0.02129 0.00269 0.03383 176 3S -0.01226 -0.04432 -0.05397 -0.00799 0.00698 177 3PX 0.01317 0.01209 0.01700 0.01128 0.01714 178 3PY 0.00393 0.03155 -0.00043 0.03294 -0.00616 179 3PZ 0.01180 0.03282 0.02178 -0.00871 0.00195 180 4XX 0.00400 0.00735 -0.00167 0.00611 0.00033 181 4YY -0.00464 -0.00888 0.00517 -0.00719 -0.00421 182 4ZZ 0.00176 0.00479 -0.00206 0.00340 0.00360 183 4XY 0.00239 0.00015 0.00067 0.00422 0.00110 184 4XZ 0.00046 0.00444 0.00026 0.00260 -0.00244 185 4YZ -0.00012 0.00418 0.00250 -0.00145 0.00005 186 22 H 1S 0.01265 0.02127 -0.00579 0.01276 0.00897 187 2S 0.01311 0.04174 0.00554 0.00479 -0.00498 188 23 H 1S 0.00540 0.00914 -0.00538 0.00812 0.02075 189 2S 0.00505 -0.00170 -0.00260 0.02480 0.03060 71 72 73 74 75 71 3PX 0.10751 72 3PY 0.03277 0.05313 73 3PZ -0.06592 -0.02381 0.09326 74 4XX 0.00269 -0.00135 0.00336 0.00284 75 4YY 0.00019 0.00171 -0.00081 -0.00081 0.00124 76 4ZZ -0.00075 -0.00225 -0.00239 -0.00057 -0.00025 77 4XY 0.00125 0.00301 -0.00445 -0.00068 0.00016 78 4XZ 0.00148 -0.00128 -0.00019 0.00036 -0.00086 79 4YZ -0.00464 -0.00212 -0.00057 -0.00059 0.00001 80 8 H 1S -0.01463 -0.04025 -0.06419 -0.01030 -0.00133 81 2S 0.00285 -0.02943 -0.05323 -0.00710 -0.00114 82 9 C 1S 0.00344 -0.00105 -0.00661 0.00325 -0.00653 83 2S -0.00368 0.01886 0.01818 -0.00759 0.01193 84 2PX 0.09438 0.02432 -0.06395 -0.00048 0.00092 85 2PY -0.01941 -0.10079 0.03852 0.01313 -0.00799 86 2PZ -0.05076 -0.02186 0.08164 -0.00040 0.00075 87 3S -0.03376 -0.01283 0.04415 -0.00418 0.01064 88 3PX 0.04460 0.01943 -0.04241 -0.00003 -0.00134 89 3PY -0.01943 -0.02619 0.02099 0.00386 -0.00339 90 3PZ -0.04240 -0.02098 0.04847 0.00090 -0.00132 91 4XX -0.00003 -0.00386 0.00090 0.00057 -0.00034 92 4YY -0.00134 0.00339 -0.00132 -0.00034 -0.00010 93 4ZZ 0.00231 -0.00223 -0.00162 0.00024 -0.00026 94 4XY -0.00720 -0.00241 0.00480 -0.00016 0.00009 95 4XZ 0.00085 -0.00203 0.00145 0.00000 0.00023 96 4YZ 0.00559 0.00309 -0.00723 -0.00047 0.00007 97 10 H 1S -0.00165 -0.02500 0.00188 0.00286 0.00066 98 2S 0.00133 -0.02217 -0.00048 0.00382 -0.00248 99 11 H 1S 0.00386 0.01136 -0.00076 -0.00022 0.00017 100 2S -0.00368 0.01246 0.00671 0.00028 0.00015 101 12 H 1S 0.01402 -0.00486 -0.00815 0.00033 0.00113 102 2S 0.01788 -0.00477 -0.01338 -0.00067 0.00161 103 13 C 1S -0.00501 -0.00098 0.00473 0.00003 -0.00008 104 2S 0.00780 -0.00160 -0.01516 0.00002 0.00002 105 2PX -0.01195 -0.00919 0.00205 -0.00010 -0.00039 106 2PY -0.01243 -0.00419 0.00048 0.00020 -0.00053 107 2PZ -0.01016 0.00924 0.02307 -0.00037 0.00052 108 3S 0.02838 -0.00535 -0.03137 -0.00109 0.00032 109 3PX -0.01262 -0.00702 0.00619 -0.00048 0.00016 110 3PY -0.00969 -0.00077 0.00395 0.00025 -0.00050 111 3PZ -0.00941 0.00151 0.01530 -0.00021 0.00046 112 4XX -0.00147 -0.00037 0.00129 0.00000 0.00000 113 4YY 0.00079 0.00090 -0.00035 0.00006 -0.00001 114 4ZZ 0.00014 -0.00036 -0.00008 0.00003 -0.00001 115 4XY -0.00082 -0.00055 -0.00005 -0.00005 -0.00002 116 4XZ 0.00007 -0.00044 -0.00093 0.00004 -0.00006 117 4YZ 0.00037 0.00061 0.00080 0.00002 -0.00002 118 14 H 1S -0.00973 -0.00532 0.00139 0.00007 -0.00031 119 2S -0.00637 0.00234 0.00014 0.00073 -0.00071 120 15 H 1S 0.00285 0.00665 0.00497 -0.00012 0.00033 121 2S -0.00370 0.00430 0.01380 0.00000 0.00033 122 16 C 1S -0.00470 -0.00098 0.00664 -0.00063 0.00003 123 2S 0.01725 0.01047 -0.00698 0.00056 -0.00028 124 2PX 0.02393 0.00749 -0.00779 0.00092 -0.00017 125 2PY 0.00042 -0.00132 -0.00013 0.00003 0.00039 126 2PZ -0.03174 -0.02065 0.00120 -0.00036 0.00086 127 3S 0.00615 0.01295 0.00618 0.00265 -0.00173 128 3PX 0.01150 0.00524 -0.00038 0.00163 -0.00055 129 3PY -0.00630 -0.00020 0.00481 -0.00103 0.00030 130 3PZ -0.01038 -0.00827 -0.00124 0.00221 -0.00003 131 4XX 0.00074 -0.00012 -0.00115 -0.00015 0.00004 132 4YY 0.00187 0.00015 -0.00175 -0.00006 0.00009 133 4ZZ -0.00344 -0.00076 0.00268 0.00024 -0.00008 134 4XY -0.00086 -0.00052 0.00002 -0.00009 0.00002 135 4XZ 0.00534 0.00189 -0.00366 -0.00014 0.00004 136 4YZ 0.00131 0.00081 0.00021 -0.00006 0.00002 137 17 H 1S 0.02014 0.00649 -0.01303 -0.00031 0.00002 138 2S 0.02387 0.00532 -0.02556 -0.00458 0.00153 139 18 H 1S -0.03165 -0.01292 0.01169 0.00042 -0.00006 140 2S -0.05085 -0.02064 0.02778 0.00044 -0.00015 141 19 O 1S -0.00040 -0.00866 0.00034 0.00017 -0.00113 142 2S -0.00018 0.01381 0.00415 -0.00013 0.00172 143 2PX -0.06279 -0.00293 0.01592 0.00181 -0.00322 144 2PY -0.01223 0.07006 -0.02568 0.00128 -0.00525 145 2PZ 0.04580 0.04205 -0.04494 -0.00149 -0.00191 146 3S 0.00817 0.04760 -0.02588 -0.00333 0.00284 147 3PX -0.05124 -0.00649 0.02007 0.00099 -0.00167 148 3PY -0.00943 0.04594 -0.01465 0.00137 -0.00393 149 3PZ 0.03962 0.03260 -0.03820 -0.00132 -0.00071 150 4XX -0.00203 -0.00205 0.00335 -0.00005 0.00009 151 4YY -0.00009 -0.00370 0.00190 0.00012 0.00005 152 4ZZ 0.00056 -0.00107 -0.00081 0.00028 -0.00010 153 4XY 0.00307 0.00152 -0.00019 -0.00034 0.00045 154 4XZ 0.00084 -0.00009 0.00043 -0.00007 0.00027 155 4YZ 0.00049 0.00056 0.00013 -0.00012 0.00028 156 20 O 1S 0.00189 0.00926 0.00881 -0.00408 0.00187 157 2S -0.00925 -0.02010 -0.02161 0.01018 -0.00417 158 2PX -0.02842 0.01431 -0.03342 0.00967 0.00838 159 2PY -0.00554 0.04341 0.00080 0.01246 -0.01669 160 2PZ -0.06530 0.02436 -0.03147 -0.02966 0.00734 161 3S -0.00220 -0.00576 -0.03623 0.00915 -0.00037 162 3PX -0.02098 0.00217 -0.00671 0.00838 0.00484 163 3PY -0.00213 0.02760 0.00143 0.00826 -0.01108 164 3PZ -0.02602 0.01818 -0.02935 -0.02041 0.00453 165 4XX -0.00484 -0.00343 0.00474 -0.00053 -0.00009 166 4YY 0.00001 0.00238 0.00049 0.00073 -0.00086 167 4ZZ 0.00309 -0.00096 -0.00347 -0.00006 0.00012 168 4XY -0.00132 -0.00224 -0.00177 0.00044 0.00033 169 4XZ 0.00090 -0.00065 -0.00174 0.00015 -0.00020 170 4YZ -0.00492 -0.00177 0.00035 -0.00104 0.00016 171 21 C 1S 0.00601 0.00710 0.00104 -0.00035 0.00097 172 2S -0.01084 -0.01566 0.00196 0.00108 -0.00241 173 2PX 0.01474 0.00225 0.01112 -0.00362 0.00310 174 2PY 0.02863 -0.02780 0.02414 0.00023 0.00266 175 2PZ 0.02618 0.00358 -0.00501 -0.00250 0.00292 176 3S -0.01789 -0.02482 0.01202 -0.00051 -0.00181 177 3PX 0.00544 0.00312 0.00396 0.00005 0.00128 178 3PY 0.00959 -0.00233 0.00879 0.00246 -0.00101 179 3PZ 0.02106 0.01080 -0.01370 -0.00320 0.00132 180 4XX 0.00299 0.00046 0.00146 -0.00073 -0.00007 181 4YY -0.00355 0.00211 -0.00332 -0.00023 0.00019 182 4ZZ 0.00141 -0.00190 0.00199 0.00112 -0.00013 183 4XY -0.00345 0.00190 -0.00079 -0.00018 -0.00054 184 4XZ 0.00084 0.00049 0.00028 0.00044 -0.00030 185 4YZ 0.00061 0.00299 -0.00240 0.00103 -0.00052 186 22 H 1S 0.01225 -0.00076 0.00418 -0.00346 0.00043 187 2S 0.02403 0.00972 -0.00721 -0.00561 0.00070 188 23 H 1S 0.00568 -0.00940 0.00565 0.00242 0.00013 189 2S -0.00489 -0.01304 0.01770 0.00650 0.00011 76 77 78 79 80 76 4ZZ 0.00166 77 4XY 0.00042 0.00146 78 4XZ 0.00048 -0.00038 0.00147 79 4YZ 0.00006 0.00045 -0.00023 0.00192 80 8 H 1S 0.00727 0.00491 0.00219 0.01375 0.21549 81 2S 0.00780 0.00503 0.00106 0.00999 0.15285 82 9 C 1S 0.00346 0.00007 0.00133 0.00081 0.01654 83 2S -0.00793 -0.00037 -0.00307 -0.00171 -0.03648 84 2PX 0.00233 0.01259 0.00017 -0.00512 0.00832 85 2PY 0.01007 -0.00563 0.00448 -0.00037 0.04030 86 2PZ -0.00379 -0.00419 -0.00034 0.01435 0.00080 87 3S -0.00858 -0.00612 -0.00377 -0.00373 -0.06701 88 3PX 0.00231 0.00720 0.00085 -0.00559 -0.00166 89 3PY 0.00223 -0.00241 0.00203 0.00309 0.02501 90 3PZ -0.00162 -0.00480 0.00145 0.00723 0.00188 91 4XX 0.00024 0.00016 0.00000 0.00047 0.00286 92 4YY -0.00026 -0.00009 0.00023 -0.00007 0.00067 93 4ZZ 0.00074 -0.00004 0.00019 -0.00022 0.00200 94 4XY 0.00004 0.00000 -0.00036 0.00055 0.00225 95 4XZ 0.00019 0.00036 0.00004 0.00017 0.00135 96 4YZ 0.00022 0.00055 -0.00017 0.00062 0.00732 97 10 H 1S 0.00200 -0.00225 0.00135 -0.00732 -0.01120 98 2S 0.00396 -0.00105 0.00287 -0.00649 -0.00665 99 11 H 1S -0.00023 0.00116 -0.00024 -0.00057 -0.00202 100 2S -0.00083 0.00147 -0.00089 -0.00104 -0.00894 101 12 H 1S -0.00055 0.00137 -0.00012 -0.00127 -0.00805 102 2S -0.00050 0.00017 0.00046 -0.00062 -0.00416 103 13 C 1S -0.00049 -0.00020 0.00000 0.00011 -0.00132 104 2S 0.00104 0.00069 -0.00019 -0.00086 0.00099 105 2PX 0.00049 0.00069 -0.00064 -0.00045 -0.00111 106 2PY -0.00051 0.00008 -0.00001 -0.00028 -0.00171 107 2PZ -0.00123 -0.00080 0.00047 0.00108 -0.00124 108 3S 0.00204 0.00000 0.00124 0.00020 0.01424 109 3PX 0.00013 0.00060 -0.00079 0.00027 0.00071 110 3PY -0.00008 0.00040 -0.00020 -0.00075 -0.00473 111 3PZ -0.00077 -0.00015 -0.00018 0.00029 -0.00305 112 4XX -0.00004 0.00007 -0.00003 -0.00007 -0.00050 113 4YY -0.00001 0.00012 -0.00006 -0.00013 -0.00037 114 4ZZ -0.00004 -0.00024 0.00009 0.00020 0.00053 115 4XY 0.00004 0.00000 0.00003 -0.00001 0.00014 116 4XZ 0.00010 0.00029 -0.00008 -0.00030 -0.00044 117 4YZ -0.00001 -0.00005 -0.00005 0.00005 0.00009 118 14 H 1S 0.00031 0.00088 -0.00045 -0.00090 -0.00257 119 2S 0.00002 0.00118 -0.00037 -0.00185 -0.00622 120 15 H 1S -0.00055 -0.00128 0.00051 0.00126 0.00248 121 2S -0.00111 -0.00256 0.00036 0.00282 0.00447 122 16 C 1S -0.00062 -0.00037 0.00066 0.00023 0.00045 123 2S 0.00051 0.00055 -0.00101 -0.00046 0.00109 124 2PX 0.00050 -0.00007 -0.00114 0.00049 0.00161 125 2PY 0.00048 0.00037 0.00007 -0.00025 -0.00109 126 2PZ -0.00154 -0.00068 0.00209 0.00104 -0.00103 127 3S 0.00032 0.00252 -0.00127 -0.00140 -0.00629 128 3PX -0.00056 -0.00074 -0.00019 0.00029 -0.00653 129 3PY 0.00096 0.00040 0.00011 -0.00086 -0.00366 130 3PZ -0.00250 -0.00078 0.00054 0.00121 -0.00270 131 4XX 0.00005 -0.00009 0.00012 0.00013 0.00098 132 4YY 0.00005 0.00006 0.00001 -0.00004 0.00039 133 4ZZ -0.00017 0.00003 -0.00016 0.00000 -0.00090 134 4XY 0.00000 0.00001 0.00005 0.00000 0.00011 135 4XZ 0.00017 0.00001 -0.00002 0.00001 0.00130 136 4YZ 0.00005 0.00004 -0.00003 -0.00004 0.00010 137 17 H 1S 0.00078 -0.00019 -0.00020 0.00044 0.00507 138 2S 0.00304 -0.00010 0.00037 -0.00013 0.01532 139 18 H 1S -0.00121 -0.00009 0.00067 0.00002 -0.00511 140 2S -0.00139 -0.00071 0.00051 0.00017 -0.01065 141 19 O 1S -0.00041 -0.00019 0.00019 -0.00025 -0.00352 142 2S 0.00103 0.00005 -0.00040 0.00048 0.00990 143 2PX -0.00311 -0.00571 -0.00061 -0.00497 -0.02878 144 2PY -0.00022 -0.00352 0.00129 -0.00300 -0.01996 145 2PZ 0.00376 -0.00395 0.00219 -0.00360 -0.00586 146 3S 0.00163 0.00090 -0.00219 0.00023 0.01898 147 3PX -0.00235 -0.00407 -0.00033 -0.00223 -0.02012 148 3PY -0.00031 -0.00219 0.00114 -0.00193 -0.01569 149 3PZ 0.00284 -0.00122 0.00133 -0.00308 -0.00329 150 4XX -0.00001 -0.00046 0.00004 0.00020 -0.00004 151 4YY 0.00004 0.00039 0.00013 0.00029 0.00060 152 4ZZ -0.00004 -0.00010 -0.00003 -0.00046 -0.00074 153 4XY -0.00018 0.00033 -0.00009 0.00023 -0.00076 154 4XZ -0.00014 0.00002 -0.00007 -0.00020 -0.00092 155 4YZ -0.00037 0.00037 -0.00016 -0.00002 -0.00110 156 20 O 1S -0.00015 0.00471 -0.00482 0.00418 0.01458 157 2S 0.00085 -0.01094 0.01112 -0.00916 -0.02981 158 2PX -0.01394 0.00470 -0.02047 0.01403 0.01400 159 2PY 0.00483 0.01114 0.01396 0.00988 0.01736 160 2PZ 0.02319 0.01508 -0.00360 -0.00086 0.04332 161 3S -0.00054 -0.01372 0.00833 -0.01643 -0.07740 162 3PX -0.01121 0.00028 -0.01239 0.00876 0.00237 163 3PY 0.00301 0.00645 0.00951 0.00553 0.00923 164 3PZ 0.01586 0.00909 -0.00057 -0.00239 0.03206 165 4XX 0.00032 -0.00036 0.00026 0.00009 0.00288 166 4YY 0.00021 0.00086 0.00067 0.00082 0.00091 167 4ZZ -0.00011 0.00000 -0.00029 0.00035 0.00570 168 4XY -0.00031 0.00003 -0.00095 0.00054 0.00313 169 4XZ -0.00014 -0.00023 0.00045 0.00007 0.00366 170 4YZ 0.00112 0.00036 -0.00013 0.00011 0.00319 171 21 C 1S -0.00113 -0.00146 -0.00001 -0.00168 -0.00735 172 2S 0.00264 0.00346 0.00075 0.00394 0.02026 173 2PX -0.00371 -0.00387 -0.00315 -0.00431 -0.01911 174 2PY -0.00408 -0.00847 -0.00029 -0.00716 -0.03007 175 2PZ -0.00353 -0.00433 -0.00326 -0.00376 -0.01935 176 3S 0.00211 0.00259 -0.00119 0.00486 0.02999 177 3PX -0.00287 -0.00192 -0.00119 -0.00177 -0.01339 178 3PY -0.00153 -0.00349 0.00166 -0.00356 -0.02408 179 3PZ 0.00096 -0.00042 0.00022 -0.00290 -0.00663 180 4XX 0.00058 0.00016 0.00060 -0.00033 -0.00057 181 4YY 0.00040 0.00003 -0.00024 -0.00008 0.00081 182 4ZZ -0.00110 -0.00034 -0.00016 0.00022 -0.00195 183 4XY 0.00069 0.00038 0.00063 -0.00005 0.00002 184 4XZ 0.00005 0.00031 0.00052 0.00015 -0.00069 185 4YZ -0.00028 0.00013 0.00022 0.00040 -0.00063 186 22 H 1S 0.00137 0.00038 0.00037 -0.00170 -0.00083 187 2S 0.00375 0.00106 0.00177 -0.00353 -0.00207 188 23 H 1S -0.00360 -0.00183 -0.00183 0.00070 -0.00729 189 2S -0.00765 -0.00380 -0.00289 0.00148 -0.01839 81 82 83 84 85 81 2S 0.12397 82 9 C 1S 0.02040 2.05255 83 2S -0.04063 -0.06339 0.33288 84 2PX 0.02370 0.01203 -0.01861 0.34621 85 2PY 0.06419 0.00506 -0.01303 -0.04015 0.43070 86 2PZ 0.00812 0.01511 -0.02721 -0.02221 -0.02891 87 3S -0.06604 -0.17203 0.27247 -0.09834 0.01737 88 3PX 0.00133 0.01878 -0.03665 0.16687 -0.03759 89 3PY 0.02217 0.00736 -0.00397 -0.05104 0.12294 90 3PZ -0.00048 0.00255 -0.01649 -0.08141 0.01244 91 4XX 0.00382 -0.01177 -0.01308 0.01164 0.00701 92 4YY -0.00248 -0.01725 -0.00102 -0.00623 -0.01259 93 4ZZ 0.00396 -0.01571 -0.00410 -0.00185 0.01309 94 4XY 0.00105 0.00020 -0.00034 0.00113 0.00496 95 4XZ 0.00287 -0.00345 0.00809 0.01110 0.00916 96 4YZ 0.00649 0.00424 -0.00860 0.01262 -0.00768 97 10 H 1S -0.00665 -0.06820 0.13566 -0.06571 0.16920 98 2S 0.00087 -0.02048 0.04650 -0.03958 0.13844 99 11 H 1S -0.00285 0.00408 -0.00633 0.01726 -0.01446 100 2S -0.01062 0.00291 -0.00296 0.02258 -0.01731 101 12 H 1S -0.00435 -0.00154 0.00206 0.00479 -0.00970 102 2S -0.00116 -0.00261 0.00376 -0.00464 -0.01643 103 13 C 1S -0.00232 -0.00160 0.00232 -0.00601 0.00138 104 2S 0.00125 0.00237 -0.00724 0.01600 -0.00411 105 2PX -0.00626 0.00275 -0.00839 0.01449 -0.00285 106 2PY -0.00757 -0.00037 -0.00112 -0.00147 0.00184 107 2PZ -0.00090 -0.00219 0.01167 -0.01969 0.00129 108 3S 0.01824 0.00255 -0.00748 0.01136 0.00172 109 3PX -0.00230 0.00447 -0.00430 0.01167 -0.00523 110 3PY -0.00674 -0.00152 -0.00070 0.00823 0.00237 111 3PZ -0.00337 -0.00311 0.00600 -0.00175 -0.00096 112 4XX -0.00091 -0.00041 0.00046 0.00106 0.00006 113 4YY -0.00020 0.00002 -0.00044 0.00241 -0.00090 114 4ZZ 0.00066 -0.00071 0.00039 -0.00460 0.00118 115 4XY -0.00005 0.00011 -0.00043 0.00026 0.00006 116 4XZ -0.00083 0.00080 -0.00161 0.00571 -0.00109 117 4YZ 0.00029 -0.00005 0.00026 -0.00064 0.00024 118 14 H 1S -0.00697 0.00211 -0.00548 0.01758 -0.00282 119 2S -0.01089 0.00287 -0.00627 0.01630 -0.00554 120 15 H 1S 0.00465 -0.00263 0.00805 -0.02530 0.00457 121 2S 0.00591 -0.00281 0.01140 -0.05155 0.00982 122 16 C 1S 0.00048 -0.00135 0.00251 -0.00749 0.00026 123 2S 0.00573 0.00331 -0.00446 0.01643 -0.00226 124 2PX 0.00505 0.00010 -0.00034 -0.00554 0.00294 125 2PY 0.00098 0.00131 -0.00181 0.00835 -0.00295 126 2PZ -0.00802 -0.00447 0.00621 -0.02317 -0.00041 127 3S -0.00089 0.00485 -0.00904 0.04192 0.00884 128 3PX -0.00371 -0.00199 0.00102 -0.01623 0.00246 129 3PY -0.00288 -0.00085 0.00100 0.00750 -0.00146 130 3PZ -0.00756 -0.00127 0.00195 -0.01814 -0.00012 131 4XX 0.00068 -0.00017 0.00043 -0.00142 -0.00011 132 4YY 0.00064 0.00005 -0.00014 0.00112 -0.00098 133 4ZZ -0.00135 0.00010 -0.00004 -0.00045 0.00111 134 4XY -0.00020 -0.00010 -0.00004 0.00026 -0.00047 135 4XZ 0.00175 0.00018 -0.00024 0.00165 -0.00062 136 4YZ 0.00041 0.00019 0.00007 0.00050 -0.00021 137 17 H 1S 0.00721 0.00009 0.00017 -0.00264 0.00031 138 2S 0.01712 -0.00157 0.00337 0.00526 -0.00815 139 18 H 1S -0.00977 -0.00124 0.00104 -0.00605 0.00206 140 2S -0.01718 -0.00321 0.00341 -0.02198 0.00740 141 19 O 1S -0.00324 0.00537 -0.00687 -0.02953 -0.00841 142 2S 0.00967 -0.00988 0.01073 0.06593 0.03095 143 2PX -0.05949 0.05683 -0.12361 -0.16693 -0.10827 144 2PY -0.04326 0.02548 -0.05165 -0.09862 -0.03173 145 2PZ 0.00657 0.03477 -0.06519 -0.17836 -0.07011 146 3S 0.01364 0.01404 -0.02641 0.06860 -0.04043 147 3PX -0.04088 0.02658 -0.06226 -0.10154 -0.05729 148 3PY -0.03097 0.01946 -0.03878 -0.07145 -0.02507 149 3PZ 0.00722 0.01512 -0.02655 -0.08266 -0.04075 150 4XX 0.00016 -0.00369 0.00605 -0.00641 0.00823 151 4YY 0.00203 -0.00126 0.00120 0.00465 0.00050 152 4ZZ -0.00140 -0.00089 0.00060 0.00146 0.00487 153 4XY 0.00066 -0.00464 0.00907 0.00889 -0.00340 154 4XZ -0.00084 -0.00489 0.00780 0.00431 0.00310 155 4YZ -0.00143 -0.00277 0.00504 0.01130 -0.00410 156 20 O 1S 0.01571 -0.00177 0.00495 0.00446 -0.00162 157 2S -0.03187 0.00716 -0.01548 -0.01396 0.01727 158 2PX 0.01597 -0.01256 0.02727 -0.07077 -0.03230 159 2PY 0.02197 0.02271 -0.05458 -0.02755 0.05833 160 2PZ 0.07309 0.00199 -0.00189 0.04870 -0.05124 161 3S -0.06865 -0.00338 -0.00398 -0.01642 -0.03057 162 3PX -0.00175 -0.00941 0.02046 -0.05944 -0.01727 163 3PY 0.01054 0.01410 -0.03728 -0.01911 0.03996 164 3PZ 0.04918 0.00235 -0.00387 0.04773 -0.04116 165 4XX 0.00109 0.00027 0.00014 -0.00368 0.00416 166 4YY 0.00186 0.00139 -0.00234 -0.00091 0.00258 167 4ZZ 0.00403 0.00102 -0.00120 0.00256 0.00250 168 4XY 0.00327 0.00070 -0.00154 -0.00302 0.00608 169 4XZ 0.00123 -0.00006 0.00020 0.00117 -0.00136 170 4YZ 0.00428 0.00092 -0.00213 -0.00170 0.00473 171 21 C 1S -0.00777 -0.00316 0.00630 0.00913 -0.01013 172 2S 0.02246 0.00672 -0.01756 -0.02191 0.03218 173 2PX -0.02697 -0.01114 0.02806 0.02079 -0.01614 174 2PY -0.03202 0.00217 -0.00474 -0.03531 -0.02090 175 2PZ -0.03246 -0.00867 0.02121 0.03432 -0.02129 176 3S 0.02716 0.00988 -0.01226 -0.04432 0.05396 177 3PX -0.01775 -0.00779 0.01317 0.01209 -0.01700 178 3PY -0.02345 0.00139 -0.00393 -0.03155 -0.00044 179 3PZ -0.00697 -0.00626 0.01180 0.03283 -0.02178 180 4XX 0.00090 -0.00162 0.00400 0.00735 0.00167 181 4YY 0.00129 0.00217 -0.00464 -0.00888 -0.00517 182 4ZZ -0.00371 -0.00094 0.00176 0.00479 0.00206 183 4XY -0.00015 0.00103 -0.00239 -0.00015 0.00067 184 4XZ 0.00044 -0.00005 0.00046 0.00444 -0.00026 185 4YZ -0.00038 0.00000 0.00012 -0.00418 0.00250 186 22 H 1S 0.00156 -0.00481 0.01265 0.02127 0.00579 187 2S 0.00583 -0.00436 0.01311 0.04174 -0.00554 188 23 H 1S -0.01728 -0.00289 0.00540 0.00914 0.00538 189 2S -0.03271 -0.00328 0.00505 -0.00170 0.00261 86 87 88 89 90 86 2PZ 0.37882 87 3S -0.02416 0.30238 88 3PX -0.08371 -0.06511 0.10752 89 3PY 0.01636 -0.00109 -0.03278 0.05313 90 3PZ 0.16317 0.01250 -0.06593 0.02382 0.09326 91 4XX 0.01131 -0.01110 0.00269 0.00135 0.00336 92 4YY -0.00557 -0.00002 0.00019 -0.00171 -0.00081 93 4ZZ -0.00482 -0.00313 -0.00075 0.00225 -0.00239 94 4XY 0.01134 -0.00070 -0.00125 0.00301 0.00445 95 4XZ 0.00702 0.00261 0.00148 0.00128 -0.00019 96 4YZ 0.00937 -0.01358 0.00464 -0.00212 0.00057 97 10 H 1S -0.19078 0.13823 -0.01463 0.04024 -0.06420 98 2S -0.15451 0.05310 0.00285 0.02942 -0.05323 99 11 H 1S -0.00486 -0.02949 0.01402 0.00485 -0.00815 100 2S -0.01181 -0.02846 0.01788 0.00477 -0.01338 101 12 H 1S -0.00401 0.02037 0.00386 -0.01137 -0.00076 102 2S 0.00638 0.02623 -0.00368 -0.01246 0.00671 103 13 C 1S 0.00522 0.00606 -0.00470 0.00098 0.00664 104 2S -0.01807 -0.00124 0.01726 -0.01048 -0.00698 105 2PX -0.01389 -0.00166 0.02393 -0.00749 -0.00779 106 2PY -0.00169 0.00812 -0.00042 -0.00131 0.00013 107 2PZ 0.01864 -0.01872 -0.03174 0.02065 0.00119 108 3S -0.00088 0.00822 0.00614 -0.01295 0.00620 109 3PX 0.00415 -0.00074 0.01151 -0.00524 -0.00038 110 3PY -0.00977 0.00021 0.00630 -0.00020 -0.00482 111 3PZ 0.00680 -0.00599 -0.01038 0.00827 -0.00124 112 4XX -0.00135 0.00009 0.00075 0.00012 -0.00115 113 4YY -0.00246 -0.00193 0.00187 -0.00015 -0.00175 114 4ZZ 0.00367 0.00176 -0.00344 0.00076 0.00268 115 4XY -0.00017 -0.00003 0.00086 -0.00052 -0.00002 116 4XZ -0.00603 -0.00100 0.00534 -0.00189 -0.00366 117 4YZ 0.00063 -0.00124 -0.00131 0.00081 -0.00021 118 14 H 1S -0.01903 -0.00477 0.02015 -0.00650 -0.01303 119 2S -0.03807 -0.01426 0.02389 -0.00533 -0.02558 120 15 H 1S 0.02413 -0.00338 -0.03165 0.01293 0.01169 121 2S 0.05074 0.00314 -0.05085 0.02065 0.02778 122 16 C 1S 0.00676 0.00525 -0.00501 0.00098 0.00473 123 2S -0.01383 -0.02179 0.00780 0.00160 -0.01516 124 2PX 0.00340 -0.00053 -0.01195 0.00919 0.00205 125 2PY -0.00670 -0.00379 0.01242 -0.00419 -0.00047 126 2PZ 0.01780 0.04389 -0.01016 -0.00923 0.02307 127 3S -0.03613 -0.04201 0.02840 0.00534 -0.03139 128 3PX 0.00601 0.00318 -0.01262 0.00702 0.00618 129 3PY -0.01048 -0.00214 0.00969 -0.00077 -0.00395 130 3PZ 0.01476 0.02033 -0.00942 -0.00151 0.01531 131 4XX 0.00136 0.00139 -0.00147 0.00037 0.00129 132 4YY -0.00090 0.00026 0.00079 -0.00090 -0.00035 133 4ZZ 0.00048 -0.00033 0.00014 0.00036 -0.00008 134 4XY -0.00017 0.00040 0.00082 -0.00055 0.00005 135 4XZ -0.00135 -0.00187 0.00007 0.00044 -0.00093 136 4YZ -0.00023 -0.00164 -0.00037 0.00061 -0.00080 137 17 H 1S 0.00231 0.00045 -0.00973 0.00532 0.00139 138 2S -0.00187 0.00730 -0.00637 -0.00234 0.00014 139 18 H 1S 0.00384 0.01568 0.00285 -0.00665 0.00496 140 2S 0.01342 0.02780 -0.00369 -0.00430 0.01380 141 19 O 1S -0.02341 0.03365 0.00189 -0.00926 0.00881 142 2S 0.05396 -0.08565 -0.00925 0.02010 -0.02161 143 2PX -0.18560 -0.03605 -0.02842 -0.01432 -0.03341 144 2PY -0.06630 -0.06384 0.00553 0.04340 -0.00081 145 2PZ -0.08072 -0.07377 -0.06529 -0.02437 -0.03147 146 3S 0.04689 -0.14501 -0.00221 0.00576 -0.03622 147 3PX -0.09088 -0.00386 -0.02098 -0.00217 -0.00671 148 3PY -0.04914 -0.04535 0.00213 0.02759 -0.00144 149 3PZ -0.05659 -0.04401 -0.02602 -0.01818 -0.02935 150 4XX 0.00739 0.00707 -0.00484 0.00343 0.00474 151 4YY 0.00290 0.00255 0.00001 -0.00238 0.00049 152 4ZZ -0.00969 0.00268 0.00309 0.00096 -0.00347 153 4XY 0.01056 0.00459 0.00132 -0.00224 0.00177 154 4XZ -0.00128 0.00512 0.00089 0.00065 -0.00175 155 4YZ 0.00184 0.00392 0.00492 -0.00177 -0.00035 156 20 O 1S 0.00858 -0.01912 -0.00040 0.00866 0.00034 157 2S -0.01590 0.03953 -0.00018 -0.01381 0.00415 158 2PX 0.04712 0.05189 -0.06279 0.00293 0.01592 159 2PY -0.01346 -0.11866 0.01224 0.07006 0.02566 160 2PZ -0.05767 -0.02256 0.04580 -0.04206 -0.04493 161 3S -0.06696 0.06991 0.00818 -0.04760 -0.02588 162 3PX 0.04762 0.04012 -0.05124 0.00649 0.02007 163 3PY -0.01437 -0.07833 0.00944 0.04593 0.01464 164 3PZ -0.05145 -0.02361 0.03962 -0.03261 -0.03820 165 4XX 0.00503 0.00129 -0.00203 0.00205 0.00335 166 4YY 0.00125 -0.00668 -0.00009 0.00370 0.00190 167 4ZZ -0.00056 -0.00190 0.00056 0.00107 -0.00081 168 4XY 0.00086 0.00119 -0.00307 0.00152 0.00019 169 4XZ 0.00027 -0.00024 0.00084 0.00009 0.00043 170 4YZ -0.00040 -0.00089 -0.00049 0.00056 -0.00013 171 21 C 1S 0.00381 0.00669 0.00601 -0.00710 0.00104 172 2S -0.01022 -0.01117 -0.01084 0.01567 0.00196 173 2PX 0.02271 0.04028 0.01474 -0.00224 0.01112 174 2PY -0.03814 0.01438 -0.02862 -0.02780 -0.02414 175 2PZ 0.00270 0.03383 0.02619 -0.00358 -0.00501 176 3S -0.00800 0.00698 -0.01789 0.02482 0.01202 177 3PX 0.01129 0.01714 0.00544 -0.00311 0.00396 178 3PY -0.03294 0.00616 -0.00958 -0.00234 -0.00880 179 3PZ -0.00870 0.00195 0.02106 -0.01080 -0.01369 180 4XX 0.00611 0.00033 0.00299 -0.00046 0.00146 181 4YY -0.00718 -0.00421 -0.00355 -0.00211 -0.00332 182 4ZZ 0.00340 0.00360 0.00141 0.00190 0.00199 183 4XY -0.00422 -0.00110 0.00345 0.00190 0.00079 184 4XZ 0.00260 -0.00244 0.00084 -0.00049 0.00027 185 4YZ 0.00145 -0.00005 -0.00060 0.00299 0.00240 186 22 H 1S 0.01276 0.00897 0.01226 0.00076 0.00418 187 2S 0.00479 -0.00498 0.02404 -0.00972 -0.00721 188 23 H 1S 0.00812 0.02075 0.00567 0.00940 0.00565 189 2S 0.02479 0.03060 -0.00489 0.01304 0.01770 91 92 93 94 95 91 4XX 0.00284 92 4YY -0.00081 0.00124 93 4ZZ -0.00057 -0.00025 0.00166 94 4XY 0.00068 -0.00016 -0.00042 0.00146 95 4XZ 0.00036 -0.00086 0.00048 0.00038 0.00147 96 4YZ 0.00059 -0.00001 -0.00006 0.00045 0.00023 97 10 H 1S -0.01030 -0.00133 0.00728 -0.00491 0.00219 98 2S -0.00710 -0.00114 0.00780 -0.00503 0.00106 99 11 H 1S 0.00033 0.00113 -0.00055 -0.00137 -0.00012 100 2S -0.00067 0.00161 -0.00050 -0.00017 0.00046 101 12 H 1S -0.00022 0.00017 -0.00023 -0.00116 -0.00024 102 2S 0.00028 0.00015 -0.00083 -0.00147 -0.00089 103 13 C 1S -0.00063 0.00003 -0.00062 0.00037 0.00066 104 2S 0.00056 -0.00028 0.00051 -0.00055 -0.00101 105 2PX 0.00092 -0.00017 0.00050 0.00007 -0.00114 106 2PY -0.00003 -0.00039 -0.00048 0.00037 -0.00007 107 2PZ -0.00036 0.00086 -0.00154 0.00068 0.00209 108 3S 0.00265 -0.00173 0.00031 -0.00252 -0.00127 109 3PX 0.00163 -0.00055 -0.00056 0.00074 -0.00019 110 3PY 0.00103 -0.00030 -0.00096 0.00040 -0.00011 111 3PZ 0.00221 -0.00003 -0.00250 0.00077 0.00054 112 4XX -0.00015 0.00004 0.00005 0.00009 0.00012 113 4YY -0.00006 0.00009 0.00005 -0.00006 0.00001 114 4ZZ 0.00024 -0.00008 -0.00017 -0.00003 -0.00016 115 4XY 0.00009 -0.00002 0.00000 0.00001 -0.00005 116 4XZ -0.00014 0.00004 0.00017 -0.00001 -0.00002 117 4YZ 0.00006 -0.00002 -0.00005 0.00004 0.00003 118 14 H 1S -0.00031 0.00002 0.00078 0.00019 -0.00020 119 2S -0.00458 0.00154 0.00305 0.00009 0.00037 120 15 H 1S 0.00042 -0.00006 -0.00121 0.00009 0.00067 121 2S 0.00044 -0.00015 -0.00139 0.00071 0.00051 122 16 C 1S 0.00003 -0.00008 -0.00049 0.00020 0.00000 123 2S 0.00002 0.00002 0.00104 -0.00069 -0.00019 124 2PX -0.00010 -0.00039 0.00049 -0.00069 -0.00064 125 2PY -0.00020 0.00053 0.00051 0.00008 0.00001 126 2PZ -0.00037 0.00052 -0.00123 0.00080 0.00047 127 3S -0.00109 0.00032 0.00204 0.00000 0.00124 128 3PX -0.00048 0.00016 0.00013 -0.00060 -0.00079 129 3PY -0.00025 0.00050 0.00008 0.00040 0.00020 130 3PZ -0.00021 0.00046 -0.00077 0.00015 -0.00018 131 4XX 0.00000 0.00000 -0.00004 -0.00007 -0.00003 132 4YY 0.00006 -0.00001 -0.00001 -0.00012 -0.00006 133 4ZZ 0.00003 -0.00001 -0.00004 0.00024 0.00009 134 4XY 0.00005 0.00002 -0.00004 0.00000 -0.00003 135 4XZ 0.00004 -0.00006 0.00010 -0.00029 -0.00008 136 4YZ -0.00002 0.00002 0.00001 -0.00005 0.00005 137 17 H 1S 0.00007 -0.00030 0.00031 -0.00088 -0.00045 138 2S 0.00073 -0.00071 0.00002 -0.00118 -0.00037 139 18 H 1S -0.00012 0.00032 -0.00055 0.00128 0.00051 140 2S 0.00000 0.00033 -0.00111 0.00256 0.00036 141 19 O 1S -0.00408 0.00187 -0.00015 -0.00472 -0.00482 142 2S 0.01019 -0.00416 0.00085 0.01094 0.01112 143 2PX 0.00967 0.00837 -0.01393 -0.00470 -0.02047 144 2PY -0.01247 0.01670 -0.00483 0.01114 -0.01396 145 2PZ -0.02966 0.00734 0.02319 -0.01508 -0.00360 146 3S 0.00915 -0.00037 -0.00055 0.01372 0.00833 147 3PX 0.00838 0.00484 -0.01120 -0.00028 -0.01239 148 3PY -0.00827 0.01109 -0.00301 0.00645 -0.00952 149 3PZ -0.02041 0.00453 0.01586 -0.00910 -0.00057 150 4XX -0.00053 -0.00009 0.00032 0.00036 0.00026 151 4YY 0.00073 -0.00086 0.00021 -0.00086 0.00067 152 4ZZ -0.00006 0.00012 -0.00011 0.00000 -0.00029 153 4XY -0.00044 -0.00033 0.00031 0.00003 0.00095 154 4XZ 0.00015 -0.00020 -0.00014 0.00023 0.00045 155 4YZ 0.00104 -0.00016 -0.00112 0.00036 0.00013 156 20 O 1S 0.00017 -0.00113 -0.00041 0.00019 0.00019 157 2S -0.00013 0.00172 0.00103 -0.00005 -0.00040 158 2PX 0.00181 -0.00322 -0.00312 0.00571 -0.00061 159 2PY -0.00128 0.00525 0.00022 -0.00352 -0.00129 160 2PZ -0.00149 -0.00191 0.00376 0.00395 0.00219 161 3S -0.00333 0.00284 0.00163 -0.00090 -0.00219 162 3PX 0.00099 -0.00167 -0.00235 0.00407 -0.00033 163 3PY -0.00137 0.00393 0.00032 -0.00219 -0.00114 164 3PZ -0.00131 -0.00071 0.00283 0.00122 0.00133 165 4XX -0.00005 0.00009 -0.00001 0.00046 0.00004 166 4YY 0.00012 0.00005 0.00004 -0.00039 0.00013 167 4ZZ 0.00028 -0.00010 -0.00004 0.00010 -0.00003 168 4XY 0.00034 -0.00045 0.00018 0.00033 0.00009 169 4XZ -0.00007 0.00027 -0.00014 -0.00002 -0.00007 170 4YZ 0.00012 -0.00028 0.00037 0.00037 0.00016 171 21 C 1S -0.00035 0.00097 -0.00113 0.00146 -0.00001 172 2S 0.00108 -0.00241 0.00264 -0.00346 0.00075 173 2PX -0.00362 0.00310 -0.00371 0.00387 -0.00315 174 2PY -0.00023 -0.00266 0.00409 -0.00847 0.00029 175 2PZ -0.00250 0.00292 -0.00353 0.00433 -0.00327 176 3S -0.00051 -0.00182 0.00211 -0.00259 -0.00119 177 3PX 0.00005 0.00128 -0.00287 0.00192 -0.00119 178 3PY -0.00246 0.00101 0.00153 -0.00349 -0.00166 179 3PZ -0.00320 0.00132 0.00096 0.00042 0.00022 180 4XX -0.00073 -0.00007 0.00058 -0.00016 0.00060 181 4YY -0.00023 0.00019 0.00040 -0.00003 -0.00024 182 4ZZ 0.00112 -0.00013 -0.00110 0.00034 -0.00016 183 4XY 0.00018 0.00054 -0.00069 0.00038 -0.00063 184 4XZ 0.00044 -0.00030 0.00005 -0.00031 0.00052 185 4YZ -0.00103 0.00052 0.00027 0.00013 -0.00022 186 22 H 1S -0.00346 0.00043 0.00137 -0.00038 0.00037 187 2S -0.00561 0.00070 0.00374 -0.00106 0.00177 188 23 H 1S 0.00242 0.00013 -0.00360 0.00183 -0.00183 189 2S 0.00650 0.00011 -0.00765 0.00380 -0.00289 96 97 98 99 100 96 4YZ 0.00192 97 10 H 1S -0.01375 0.21549 98 2S -0.00999 0.15285 0.12396 99 11 H 1S 0.00127 -0.00804 -0.00434 0.21714 100 2S 0.00062 -0.00415 -0.00116 0.17586 0.16496 101 12 H 1S 0.00057 -0.00202 -0.00284 0.00159 -0.00152 102 2S 0.00104 -0.00894 -0.01063 -0.00152 -0.00431 103 13 C 1S -0.00023 0.00046 0.00048 0.01166 0.01409 104 2S 0.00046 0.00109 0.00573 -0.02374 -0.02636 105 2PX -0.00049 0.00160 0.00505 0.00669 0.01509 106 2PY -0.00025 0.00109 -0.00098 -0.03133 -0.05915 107 2PZ -0.00104 -0.00102 -0.00801 0.03240 0.06669 108 3S 0.00140 -0.00630 -0.00091 -0.06427 -0.06879 109 3PX -0.00029 -0.00653 -0.00371 0.00614 0.00962 110 3PY -0.00086 0.00366 0.00287 -0.00753 -0.01769 111 3PZ -0.00121 -0.00270 -0.00755 0.02545 0.03802 112 4XX -0.00013 0.00098 0.00068 -0.00156 -0.00043 113 4YY 0.00004 0.00039 0.00064 0.00650 0.00718 114 4ZZ 0.00000 -0.00090 -0.00135 -0.00183 -0.00457 115 4XY 0.00000 -0.00011 0.00020 -0.00121 -0.00058 116 4XZ -0.00001 0.00130 0.00175 -0.00093 -0.00158 117 4YZ -0.00004 -0.00010 -0.00041 -0.00479 -0.00206 118 14 H 1S -0.00044 0.00507 0.00721 -0.01340 -0.00728 119 2S 0.00013 0.01533 0.01713 -0.01058 -0.00004 120 15 H 1S -0.00002 -0.00511 -0.00977 -0.00897 -0.00497 121 2S -0.00017 -0.01065 -0.01717 -0.00567 -0.00228 122 16 C 1S -0.00011 -0.00132 -0.00232 -0.00717 -0.00907 123 2S 0.00086 0.00099 0.00125 0.01458 0.01876 124 2PX 0.00045 -0.00111 -0.00626 -0.00151 -0.00485 125 2PY -0.00028 0.00171 0.00757 0.03618 0.06045 126 2PZ -0.00108 -0.00124 -0.00091 -0.00435 -0.01995 127 3S -0.00020 0.01425 0.01825 0.04598 0.05206 128 3PX -0.00027 0.00070 -0.00230 -0.00396 -0.00610 129 3PY -0.00075 0.00473 0.00674 0.03698 0.04915 130 3PZ -0.00029 -0.00305 -0.00338 -0.00020 -0.00659 131 4XX 0.00007 -0.00050 -0.00091 -0.00081 -0.00228 132 4YY 0.00013 -0.00037 -0.00020 -0.00011 0.00023 133 4ZZ -0.00020 0.00053 0.00066 -0.00001 0.00044 134 4XY -0.00001 -0.00014 0.00005 0.00030 0.00036 135 4XZ 0.00030 -0.00044 -0.00083 -0.00020 -0.00044 136 4YZ 0.00005 -0.00009 -0.00029 0.00198 0.00306 137 17 H 1S 0.00090 -0.00257 -0.00697 -0.00724 -0.01829 138 2S 0.00185 -0.00622 -0.01089 -0.01154 -0.02513 139 18 H 1S -0.00126 0.00248 0.00465 -0.00529 -0.01306 140 2S -0.00282 0.00447 0.00591 -0.01224 -0.01807 141 19 O 1S -0.00418 0.01458 0.01572 0.00030 -0.00252 142 2S 0.00916 -0.02981 -0.03188 -0.00116 0.00539 143 2PX -0.01404 0.01401 0.01598 0.00313 -0.00053 144 2PY 0.00988 -0.01735 -0.02196 -0.00246 0.00903 145 2PZ 0.00087 0.04332 0.07309 -0.00082 -0.00039 146 3S 0.01643 -0.07740 -0.06866 0.00162 0.01044 147 3PX -0.00876 0.00237 -0.00175 0.00071 -0.00212 148 3PY 0.00552 -0.00922 -0.01053 -0.00216 0.00530 149 3PZ 0.00239 0.03206 0.04917 0.00107 0.00268 150 4XX -0.00009 0.00288 0.00109 -0.00078 -0.00088 151 4YY -0.00082 0.00091 0.00185 0.00045 -0.00030 152 4ZZ -0.00035 0.00570 0.00403 -0.00011 0.00018 153 4XY 0.00054 -0.00313 -0.00327 -0.00008 0.00009 154 4XZ -0.00007 0.00366 0.00123 -0.00013 0.00014 155 4YZ 0.00011 -0.00319 -0.00428 0.00054 0.00048 156 20 O 1S 0.00025 -0.00352 -0.00324 0.00027 0.00064 157 2S -0.00048 0.00990 0.00967 -0.00065 -0.00182 158 2PX 0.00497 -0.02878 -0.05948 -0.00042 0.00851 159 2PY -0.00300 0.01996 0.04326 -0.00413 -0.00308 160 2PZ 0.00360 -0.00586 0.00656 0.00615 0.00134 161 3S -0.00023 0.01898 0.01363 -0.00284 -0.00272 162 3PX 0.00223 -0.02012 -0.04088 0.00000 0.00714 163 3PY -0.00193 0.01569 0.03098 -0.00403 -0.00308 164 3PZ 0.00308 -0.00329 0.00721 0.00529 0.00040 165 4XX -0.00020 -0.00004 0.00016 -0.00014 0.00008 166 4YY -0.00029 0.00060 0.00204 0.00004 -0.00003 167 4ZZ 0.00046 -0.00074 -0.00140 0.00006 -0.00024 168 4XY 0.00023 0.00076 -0.00066 -0.00017 0.00002 169 4XZ 0.00020 -0.00092 -0.00084 0.00000 -0.00006 170 4YZ -0.00002 0.00109 0.00143 -0.00008 -0.00028 171 21 C 1S 0.00168 -0.00735 -0.00777 0.00003 0.00032 172 2S -0.00394 0.02026 0.02246 -0.00057 -0.00250 173 2PX 0.00431 -0.01911 -0.02698 -0.00048 0.00236 174 2PY -0.00716 0.03006 0.03201 0.00079 -0.00310 175 2PZ 0.00376 -0.01936 -0.03247 0.00233 0.00527 176 3S -0.00486 0.02999 0.02716 -0.00148 -0.00318 177 3PX 0.00177 -0.01339 -0.01775 -0.00031 0.00077 178 3PY -0.00356 0.02407 0.02345 -0.00086 -0.00099 179 3PZ 0.00290 -0.00664 -0.00698 0.00146 0.00219 180 4XX 0.00033 -0.00057 0.00090 -0.00016 -0.00032 181 4YY 0.00008 0.00081 0.00129 0.00008 0.00021 182 4ZZ -0.00022 -0.00195 -0.00371 0.00006 0.00022 183 4XY -0.00005 -0.00002 0.00015 0.00003 -0.00011 184 4XZ -0.00015 -0.00069 0.00044 0.00021 0.00000 185 4YZ 0.00040 0.00063 0.00038 -0.00029 0.00036 186 22 H 1S 0.00170 -0.00083 0.00156 -0.00049 -0.00051 187 2S 0.00353 -0.00207 0.00583 0.00055 0.00036 188 23 H 1S -0.00070 -0.00729 -0.01728 0.00045 0.00163 189 2S -0.00148 -0.01839 -0.03270 0.00001 0.00218 101 102 103 104 105 101 12 H 1S 0.21714 102 2S 0.17586 0.16496 103 13 C 1S -0.00717 -0.00907 2.05092 104 2S 0.01458 0.01876 -0.05341 0.30682 105 2PX -0.00152 -0.00485 -0.00090 0.00094 0.41187 106 2PY -0.03618 -0.06045 -0.00199 0.00122 0.00499 107 2PZ -0.00434 -0.01993 -0.00339 0.00249 -0.00314 108 3S 0.04598 0.05206 -0.18587 0.27976 -0.00647 109 3PX -0.00397 -0.00611 -0.00226 0.00385 0.18596 110 3PY -0.03698 -0.04915 0.00044 0.00253 -0.00075 111 3PZ -0.00019 -0.00658 -0.00163 0.00937 0.00745 112 4XX -0.00081 -0.00228 -0.01787 0.00019 0.01073 113 4YY -0.00011 0.00023 -0.01551 -0.00514 0.00056 114 4ZZ -0.00001 0.00044 -0.01630 -0.00351 -0.01053 115 4XY -0.00029 -0.00036 -0.00056 0.00106 0.01582 116 4XZ -0.00020 -0.00043 0.00050 -0.00110 0.01493 117 4YZ -0.00198 -0.00306 -0.00140 0.00269 0.00003 118 14 H 1S -0.00724 -0.01829 -0.05306 0.10305 0.24408 119 2S -0.01153 -0.02512 -0.00470 0.02007 0.21326 120 15 H 1S -0.00529 -0.01306 -0.05287 0.10196 -0.18018 121 2S -0.01225 -0.01808 -0.00701 0.02105 -0.16488 122 16 C 1S 0.01166 0.01409 0.01015 -0.01941 0.00027 123 2S -0.02374 -0.02635 -0.01941 0.03034 -0.00113 124 2PX 0.00668 0.01507 0.00026 -0.00112 -0.00074 125 2PY 0.03133 0.05917 -0.06234 0.12841 0.00196 126 2PZ 0.03239 0.06668 0.00369 -0.00769 0.00493 127 3S -0.06426 -0.06879 0.00627 0.00956 0.00446 128 3PX 0.00613 0.00961 0.00051 -0.00149 -0.00514 129 3PY 0.00754 0.01769 -0.01397 0.04158 0.00013 130 3PZ 0.02545 0.03802 0.00321 -0.00963 -0.00074 131 4XX -0.00156 -0.00043 0.00206 -0.00506 -0.00023 132 4YY 0.00650 0.00718 -0.00682 0.01180 -0.00037 133 4ZZ -0.00183 -0.00457 0.00208 -0.00477 0.00063 134 4XY 0.00121 0.00058 0.00001 -0.00002 0.01155 135 4XZ -0.00093 -0.00158 -0.00011 0.00018 -0.00064 136 4YZ 0.00478 0.00206 -0.00032 0.00030 -0.00043 137 17 H 1S -0.01340 -0.00728 0.00761 -0.01999 -0.02272 138 2S -0.01059 -0.00005 0.00792 -0.01756 -0.04406 139 18 H 1S -0.00897 -0.00496 0.00840 -0.02009 0.01885 140 2S -0.00566 -0.00227 0.01010 -0.02085 0.03501 141 19 O 1S 0.00027 0.00064 -0.00056 0.00099 0.00448 142 2S -0.00065 -0.00182 0.00228 -0.00252 -0.00961 143 2PX -0.00043 0.00851 -0.00379 0.01216 0.01822 144 2PY 0.00414 0.00308 0.00114 0.00118 -0.00506 145 2PZ 0.00615 0.00135 0.00311 -0.00877 -0.02213 146 3S -0.00284 -0.00272 -0.00116 -0.00488 -0.02703 147 3PX 0.00000 0.00714 -0.00096 0.00699 0.01209 148 3PY 0.00403 0.00308 0.00086 0.00248 0.00199 149 3PZ 0.00529 0.00040 0.00116 -0.00346 -0.01267 150 4XX -0.00014 0.00008 0.00046 -0.00072 -0.00018 151 4YY 0.00004 -0.00003 0.00040 -0.00042 -0.00023 152 4ZZ 0.00006 -0.00024 0.00021 0.00056 0.00142 153 4XY 0.00017 -0.00002 0.00008 -0.00060 -0.00078 154 4XZ 0.00000 -0.00006 0.00030 -0.00048 -0.00179 155 4YZ 0.00008 0.00028 -0.00031 0.00067 0.00146 156 20 O 1S 0.00030 -0.00252 0.00035 -0.00090 -0.00001 157 2S -0.00116 0.00539 -0.00036 0.00121 0.00059 158 2PX 0.00314 -0.00053 0.00404 -0.00894 0.00208 159 2PY 0.00246 -0.00904 0.00108 -0.00204 -0.00350 160 2PZ -0.00083 -0.00038 -0.00486 0.01105 0.00420 161 3S 0.00162 0.01044 -0.00302 0.00783 -0.00134 162 3PX 0.00071 -0.00212 0.00391 -0.00956 0.00212 163 3PY 0.00217 -0.00531 0.00036 -0.00118 -0.00403 164 3PZ 0.00107 0.00268 -0.00479 0.00936 0.00351 165 4XX -0.00078 -0.00088 0.00039 -0.00038 0.00086 166 4YY 0.00045 -0.00030 0.00020 -0.00039 -0.00015 167 4ZZ -0.00011 0.00018 0.00013 0.00006 -0.00014 168 4XY 0.00008 -0.00009 0.00012 -0.00032 0.00017 169 4XZ -0.00013 0.00014 -0.00004 0.00003 -0.00017 170 4YZ -0.00054 -0.00048 -0.00012 0.00006 -0.00007 171 21 C 1S 0.00003 0.00032 -0.00065 0.00137 0.00330 172 2S -0.00057 -0.00251 0.00156 -0.00373 -0.00908 173 2PX -0.00048 0.00236 -0.00190 0.00417 0.00787 174 2PY -0.00079 0.00311 -0.00001 -0.00041 -0.00186 175 2PZ 0.00234 0.00527 0.00281 -0.00423 -0.01835 176 3S -0.00148 -0.00319 0.00356 -0.00478 -0.01119 177 3PX -0.00031 0.00077 0.00052 -0.00167 -0.00735 178 3PY 0.00086 0.00100 -0.00086 0.00110 0.00496 179 3PZ 0.00146 0.00219 0.00190 -0.00207 -0.01921 180 4XX -0.00016 -0.00032 -0.00032 0.00025 0.00064 181 4YY 0.00008 0.00021 -0.00006 0.00027 0.00022 182 4ZZ 0.00006 0.00022 0.00026 -0.00041 -0.00038 183 4XY -0.00003 0.00011 -0.00015 0.00060 0.00009 184 4XZ 0.00021 0.00000 0.00001 -0.00004 -0.00050 185 4YZ 0.00029 -0.00036 0.00031 -0.00062 -0.00027 186 22 H 1S -0.00050 -0.00051 -0.00148 0.00243 0.00374 187 2S 0.00054 0.00036 -0.00291 0.00564 0.00935 188 23 H 1S 0.00045 0.00163 0.00270 -0.00473 -0.00805 189 2S 0.00001 0.00218 -0.00010 -0.00130 0.01067 106 107 108 109 110 106 2PY 0.38124 107 2PZ 0.00574 0.38896 108 3S -0.00794 -0.02478 0.30210 109 3PX 0.00356 0.00071 -0.00136 0.08586 110 3PY 0.17352 0.00966 -0.00729 0.00186 0.08588 111 3PZ 0.00608 0.17987 -0.00699 0.00655 0.00766 112 4XX 0.01029 0.01115 -0.00035 0.00492 0.00456 113 4YY -0.01508 -0.00102 -0.00513 0.00019 -0.00601 114 4ZZ 0.00819 -0.00580 -0.00015 -0.00478 0.00318 115 4XY 0.00029 -0.00039 0.00117 0.00724 -0.00004 116 4XZ 0.00053 -0.01187 -0.00236 0.00664 -0.00025 117 4YZ 0.00069 0.01284 0.00250 0.00016 0.00092 118 14 H 1S 0.09284 0.06742 0.08095 0.11189 0.04140 119 2S 0.07583 0.05568 -0.00681 0.09433 0.02999 120 15 H 1S 0.08048 0.17923 0.09108 -0.07904 0.04181 121 2S 0.06625 0.15937 0.01901 -0.07319 0.03401 122 16 C 1S 0.06234 0.00368 0.00627 0.00051 0.01397 123 2S -0.12842 -0.00766 0.00956 -0.00149 -0.04158 124 2PX -0.00198 0.00493 0.00446 -0.00514 -0.00014 125 2PY -0.31488 -0.00208 0.12580 0.00285 -0.14639 126 2PZ 0.00215 0.00695 -0.00426 -0.00110 -0.01477 127 3S -0.12580 -0.00423 -0.03255 0.00252 -0.03364 128 3PX -0.00286 -0.00109 0.00253 -0.00533 -0.00181 129 3PY -0.14639 0.01480 0.03364 0.00180 -0.06475 130 3PZ -0.00206 -0.00677 -0.00816 -0.00276 -0.00906 131 4XX 0.00708 0.00043 -0.00420 -0.00048 0.00296 132 4YY -0.00827 0.00046 0.01297 -0.00018 -0.00461 133 4ZZ 0.00813 0.00082 -0.00656 0.00073 0.00444 134 4XY 0.00033 -0.00029 0.00016 0.00535 -0.00021 135 4XZ 0.00060 0.00059 0.00163 -0.00063 0.00052 136 4YZ 0.00007 0.01048 0.00038 -0.00012 0.00009 137 17 H 1S 0.02939 -0.00278 -0.01941 -0.01473 0.01811 138 2S 0.05181 -0.00223 -0.00380 -0.02327 0.02464 139 18 H 1S 0.02734 -0.01614 -0.03335 0.00937 0.01271 140 2S 0.05262 -0.02229 -0.03229 0.01823 0.02122 141 19 O 1S 0.00124 -0.00165 0.00837 0.00231 0.00265 142 2S -0.00340 0.00099 -0.01856 -0.00416 -0.00504 143 2PX 0.00615 -0.00593 0.01251 0.01347 0.01906 144 2PY -0.00452 -0.00074 -0.03112 -0.01811 -0.00894 145 2PZ -0.00845 -0.00281 -0.02064 -0.03045 -0.03008 146 3S -0.00435 0.01800 -0.02749 -0.01422 -0.00734 147 3PX 0.00447 -0.00653 0.00876 0.01047 0.01350 148 3PY -0.00335 -0.00534 -0.01882 -0.00959 -0.00611 149 3PZ -0.00584 -0.00685 -0.01345 -0.01985 -0.02006 150 4XX -0.00039 0.00000 -0.00045 -0.00034 -0.00079 151 4YY 0.00003 -0.00064 0.00149 0.00081 0.00051 152 4ZZ 0.00010 -0.00159 -0.00030 0.00048 0.00047 153 4XY -0.00045 0.00066 -0.00034 -0.00029 -0.00084 154 4XZ -0.00033 0.00045 -0.00070 -0.00073 0.00010 155 4YZ 0.00046 0.00005 0.00142 0.00148 0.00139 156 20 O 1S 0.00021 0.00074 -0.00140 0.00066 0.00032 157 2S -0.00149 -0.00001 0.00520 -0.00117 -0.00170 158 2PX -0.00085 0.00992 -0.02578 0.00457 -0.00796 159 2PY 0.00314 0.00004 -0.00375 -0.01137 0.00147 160 2PZ -0.00132 -0.00776 0.01643 0.00984 0.00790 161 3S 0.00365 -0.01230 0.00764 -0.00275 0.00054 162 3PX -0.00073 0.01197 -0.02367 0.00319 -0.00614 163 3PY 0.00359 -0.00176 -0.00329 -0.00886 0.00121 164 3PZ -0.00254 -0.00679 0.01702 0.00549 0.00421 165 4XX -0.00007 0.00102 -0.00092 0.00070 0.00017 166 4YY -0.00010 0.00069 -0.00005 -0.00042 -0.00011 167 4ZZ -0.00042 -0.00005 0.00064 -0.00017 -0.00046 168 4XY 0.00007 0.00049 -0.00066 0.00030 -0.00028 169 4XZ -0.00007 -0.00004 0.00026 -0.00021 -0.00025 170 4YZ -0.00019 0.00002 0.00011 0.00039 0.00016 171 21 C 1S 0.00005 0.00042 0.00215 0.00092 0.00061 172 2S 0.00032 -0.00083 -0.00212 -0.00275 -0.00100 173 2PX -0.00096 0.00238 0.00324 0.00253 0.00028 174 2PY 0.00005 -0.00246 0.00568 -0.00022 -0.00102 175 2PZ -0.00433 -0.00495 -0.01752 -0.00968 -0.00548 176 3S -0.00019 -0.00240 -0.00295 -0.00371 -0.00052 177 3PX 0.00476 0.00093 -0.00221 -0.00300 0.00296 178 3PY 0.00071 -0.00067 0.00041 -0.00015 -0.00061 179 3PZ -0.00415 -0.00710 -0.00572 -0.01057 -0.00459 180 4XX -0.00036 0.00001 0.00118 -0.00002 -0.00041 181 4YY -0.00026 -0.00012 -0.00037 -0.00006 -0.00036 182 4ZZ 0.00035 -0.00005 -0.00068 0.00030 0.00068 183 4XY 0.00014 -0.00029 0.00087 0.00002 0.00096 184 4XZ -0.00006 0.00002 0.00079 -0.00006 0.00017 185 4YZ -0.00019 0.00046 -0.00190 -0.00109 -0.00100 186 22 H 1S -0.00104 0.00045 0.00559 0.00050 -0.00113 187 2S -0.00523 -0.00186 0.00913 0.00123 -0.00426 188 23 H 1S 0.00102 -0.00060 -0.01211 -0.00232 -0.00034 189 2S 0.00203 0.00672 -0.00943 0.00805 0.00285 111 112 113 114 115 111 3PZ 0.09073 112 4XX 0.00528 0.00114 113 4YY -0.00086 -0.00033 0.00121 114 4ZZ -0.00238 -0.00017 -0.00033 0.00105 115 4XY 0.00023 0.00040 -0.00003 -0.00038 0.00096 116 4XZ -0.00508 0.00023 0.00007 -0.00033 0.00054 117 4YZ 0.00612 0.00042 -0.00025 -0.00018 0.00004 118 14 H 1S 0.03910 0.01149 -0.00486 -0.00664 0.01023 119 2S 0.02562 0.01044 -0.00282 -0.00648 0.00917 120 15 H 1S 0.08297 0.00242 -0.00576 0.00364 -0.00696 121 2S 0.07123 0.00130 -0.00434 0.00446 -0.00698 122 16 C 1S 0.00321 0.00206 -0.00682 0.00208 -0.00001 123 2S -0.00962 -0.00506 0.01180 -0.00477 0.00002 124 2PX -0.00073 -0.00024 -0.00037 0.00063 -0.01155 125 2PY 0.00209 -0.00708 0.00827 -0.00813 0.00033 126 2PZ -0.00676 0.00044 0.00046 0.00082 0.00029 127 3S -0.00815 -0.00420 0.01297 -0.00656 -0.00016 128 3PX -0.00275 -0.00048 -0.00018 0.00073 -0.00535 129 3PY 0.00907 -0.00296 0.00461 -0.00444 -0.00021 130 3PZ -0.00863 -0.00045 0.00072 0.00072 -0.00024 131 4XX -0.00045 0.00013 -0.00014 0.00028 -0.00031 132 4YY 0.00072 -0.00014 -0.00006 -0.00018 0.00002 133 4ZZ 0.00072 0.00028 -0.00018 0.00010 0.00028 134 4XY 0.00024 0.00031 -0.00002 -0.00028 0.00089 135 4XZ 0.00016 -0.00004 -0.00013 0.00008 -0.00042 136 4YZ 0.00526 0.00030 -0.00010 -0.00016 -0.00003 137 17 H 1S -0.00845 -0.00095 0.00174 0.00161 -0.00761 138 2S -0.00581 -0.00070 -0.00149 0.00325 -0.00741 139 18 H 1S -0.01225 0.00039 0.00275 -0.00025 0.00568 140 2S -0.01142 0.00189 -0.00032 0.00040 0.00580 141 19 O 1S 0.00095 0.00014 -0.00007 0.00013 0.00014 142 2S -0.00118 -0.00029 0.00012 -0.00040 -0.00034 143 2PX 0.02775 -0.00093 -0.00022 0.00224 0.00076 144 2PY -0.01363 -0.00024 0.00054 0.00010 -0.00014 145 2PZ -0.04820 0.00025 0.00078 -0.00182 -0.00109 146 3S 0.00314 -0.00059 0.00044 -0.00016 -0.00080 147 3PX 0.01960 -0.00078 -0.00045 0.00192 0.00051 148 3PY -0.01099 -0.00013 0.00037 -0.00007 0.00004 149 3PZ -0.03600 0.00032 0.00083 -0.00189 -0.00072 150 4XX -0.00089 -0.00003 -0.00008 0.00010 -0.00001 151 4YY 0.00054 -0.00002 -0.00001 0.00000 -0.00003 152 4ZZ -0.00017 0.00005 0.00006 -0.00010 0.00003 153 4XY -0.00070 0.00005 0.00001 -0.00010 -0.00004 154 4XZ 0.00054 -0.00003 0.00002 0.00001 -0.00007 155 4YZ 0.00194 0.00000 0.00001 0.00001 0.00006 156 20 O 1S 0.00120 0.00004 -0.00004 -0.00007 -0.00020 157 2S -0.00313 -0.00018 0.00000 0.00014 0.00047 158 2PX 0.00206 0.00035 0.00056 0.00002 -0.00080 159 2PY -0.00661 -0.00002 -0.00024 0.00066 -0.00022 160 2PZ 0.00188 -0.00015 -0.00030 -0.00126 0.00112 161 3S -0.01043 -0.00035 0.00020 -0.00016 0.00093 162 3PX 0.00362 0.00055 0.00032 0.00000 -0.00060 163 3PY -0.00583 0.00000 -0.00020 0.00047 -0.00006 164 3PZ -0.00022 -0.00026 -0.00007 -0.00093 0.00079 165 4XX 0.00061 0.00007 -0.00005 -0.00002 0.00004 166 4YY 0.00010 0.00001 -0.00003 0.00003 0.00000 167 4ZZ 0.00006 -0.00005 0.00001 0.00004 -0.00004 168 4XY 0.00015 0.00001 0.00001 0.00001 -0.00002 169 4XZ -0.00019 -0.00001 -0.00001 0.00001 0.00005 170 4YZ 0.00026 0.00000 -0.00005 0.00000 0.00005 171 21 C 1S -0.00086 -0.00002 0.00007 -0.00007 0.00013 172 2S 0.00004 -0.00013 -0.00026 0.00031 -0.00022 173 2PX -0.00164 -0.00008 0.00029 -0.00045 0.00040 174 2PY -0.00025 -0.00010 0.00006 0.00004 -0.00023 175 2PZ 0.00069 -0.00011 0.00016 0.00026 -0.00062 176 3S 0.00040 -0.00031 -0.00036 0.00070 -0.00022 177 3PX 0.00092 -0.00023 -0.00004 0.00033 0.00002 178 3PY -0.00171 0.00022 0.00001 -0.00011 0.00030 179 3PZ -0.00645 -0.00043 0.00024 -0.00014 -0.00032 180 4XX -0.00132 0.00004 0.00000 -0.00014 0.00004 181 4YY -0.00059 -0.00002 0.00003 -0.00003 0.00002 182 4ZZ 0.00184 -0.00001 -0.00002 0.00014 -0.00004 183 4XY 0.00079 -0.00006 -0.00003 0.00009 0.00003 184 4XZ 0.00014 -0.00002 0.00000 0.00001 0.00000 185 4YZ -0.00153 0.00005 0.00004 -0.00005 -0.00003 186 22 H 1S -0.00515 0.00001 0.00012 -0.00060 0.00026 187 2S -0.01008 0.00014 0.00038 -0.00132 0.00035 188 23 H 1S 0.00659 0.00011 -0.00020 0.00062 -0.00045 189 2S 0.01558 0.00053 -0.00023 0.00073 -0.00022 116 117 118 119 120 116 4XZ 0.00130 117 4YZ -0.00042 0.00091 118 14 H 1S 0.00741 0.00360 0.21593 119 2S 0.00855 0.00244 0.16993 0.16629 120 15 H 1S -0.01312 0.00751 -0.02500 -0.05356 0.21529 121 2S -0.01252 0.00651 -0.05205 -0.06142 0.17308 122 16 C 1S -0.00011 0.00032 0.00761 0.00792 0.00840 123 2S 0.00018 -0.00030 -0.01999 -0.01755 -0.02009 124 2PX -0.00063 0.00043 -0.02272 -0.04408 0.01884 125 2PY -0.00060 0.00007 -0.02939 -0.05181 -0.02735 126 2PZ 0.00059 -0.01048 -0.00277 -0.00221 -0.01614 127 3S 0.00163 -0.00039 -0.01940 -0.00379 -0.03336 128 3PX -0.00063 0.00012 -0.01473 -0.02328 0.00937 129 3PY -0.00052 0.00009 -0.01812 -0.02464 -0.01272 130 3PZ 0.00015 -0.00526 -0.00845 -0.00581 -0.01224 131 4XX -0.00004 -0.00030 -0.00095 -0.00070 0.00038 132 4YY -0.00013 0.00010 0.00174 -0.00149 0.00276 133 4ZZ 0.00008 0.00016 0.00161 0.00325 -0.00025 134 4XY 0.00042 -0.00003 0.00762 0.00741 -0.00568 135 4XZ -0.00011 0.00036 -0.00092 -0.00198 0.00208 136 4YZ -0.00036 0.00065 0.00178 0.00143 0.00549 137 17 H 1S -0.00092 -0.00178 -0.02780 -0.03452 0.01700 138 2S -0.00198 -0.00143 -0.03452 -0.04557 0.03244 139 18 H 1S 0.00207 -0.00549 0.01702 0.03246 -0.03157 140 2S 0.00284 -0.00499 0.03048 0.04131 -0.03522 141 19 O 1S 0.00013 -0.00001 0.00248 -0.00390 -0.00177 142 2S -0.00031 -0.00010 -0.00571 0.00520 0.00219 143 2PX 0.00009 0.00011 0.00293 -0.03406 -0.00117 144 2PY 0.00041 -0.00023 -0.00146 0.03727 -0.00041 145 2PZ 0.00039 -0.00069 -0.00480 0.06464 -0.00143 146 3S -0.00116 0.00073 -0.01335 0.00936 0.01642 147 3PX -0.00034 -0.00011 -0.00015 -0.02981 -0.00081 148 3PY 0.00063 -0.00034 0.00175 0.02635 -0.00446 149 3PZ 0.00109 -0.00072 -0.00079 0.04876 -0.00560 150 4XX -0.00016 -0.00002 -0.00054 0.00006 0.00021 151 4YY 0.00000 -0.00004 -0.00055 -0.00277 -0.00032 152 4ZZ 0.00024 -0.00005 0.00098 0.00098 -0.00157 153 4XY -0.00003 0.00002 -0.00014 0.00087 0.00023 154 4XZ -0.00005 0.00001 -0.00117 -0.00114 0.00065 155 4YZ 0.00007 0.00002 0.00064 -0.00220 -0.00028 156 20 O 1S -0.00011 0.00014 -0.00029 -0.00186 0.00058 157 2S 0.00016 -0.00015 0.00059 0.00407 -0.00069 158 2PX -0.00059 0.00081 -0.00035 0.00767 0.00313 159 2PY -0.00033 0.00016 -0.00238 0.00836 0.00275 160 2PZ 0.00133 -0.00077 0.00406 -0.00690 -0.00693 161 3S 0.00111 -0.00109 0.00245 0.01129 -0.00618 162 3PX -0.00060 0.00079 0.00061 0.00768 0.00336 163 3PY -0.00009 -0.00008 -0.00185 0.00727 0.00131 164 3PZ 0.00109 -0.00050 0.00296 -0.00400 -0.00539 165 4XX -0.00003 0.00003 0.00050 0.00018 0.00001 166 4YY -0.00006 0.00005 -0.00015 0.00006 0.00039 167 4ZZ -0.00004 0.00005 -0.00026 -0.00050 0.00029 168 4XY -0.00002 0.00005 0.00004 0.00018 0.00021 169 4XZ -0.00001 -0.00001 -0.00001 0.00031 -0.00001 170 4YZ -0.00002 -0.00001 -0.00004 -0.00058 0.00001 171 21 C 1S 0.00031 -0.00004 0.00189 0.00272 -0.00112 172 2S -0.00060 0.00002 -0.00551 -0.00662 0.00310 173 2PX 0.00058 -0.00003 0.00398 0.00748 -0.00253 174 2PY -0.00013 -0.00015 -0.00120 -0.00478 -0.00028 175 2PZ -0.00055 -0.00015 -0.00844 -0.00091 0.00309 176 3S -0.00098 0.00006 -0.00814 -0.01073 0.00385 177 3PX -0.00021 0.00001 -0.00445 -0.00291 0.00343 178 3PY 0.00028 -0.00003 0.00432 0.00731 -0.00247 179 3PZ -0.00007 -0.00027 -0.00993 0.00070 0.00143 180 4XX 0.00008 -0.00003 0.00060 0.00160 -0.00055 181 4YY 0.00005 -0.00002 0.00010 0.00113 -0.00024 182 4ZZ -0.00010 0.00005 -0.00050 -0.00257 0.00047 183 4XY -0.00001 -0.00001 -0.00027 -0.00147 0.00017 184 4XZ -0.00002 0.00000 -0.00039 -0.00094 0.00018 185 4YZ 0.00002 0.00002 0.00016 0.00313 -0.00005 186 22 H 1S 0.00048 -0.00011 0.00266 0.00727 -0.00241 187 2S 0.00118 -0.00027 0.00704 0.01619 -0.00705 188 23 H 1S -0.00073 0.00012 -0.00402 -0.00758 0.00356 189 2S -0.00062 0.00042 0.00596 -0.00844 0.00220 121 122 123 124 125 121 2S 0.15893 122 16 C 1S 0.01010 2.05092 123 2S -0.02085 -0.05341 0.30682 124 2PX 0.03500 -0.00089 0.00094 0.41187 125 2PY -0.05263 0.00199 -0.00122 -0.00499 0.38124 126 2PZ -0.02229 -0.00339 0.00249 -0.00313 -0.00574 127 3S -0.03229 -0.18586 0.27976 -0.00647 0.00793 128 3PX 0.01823 -0.00226 0.00385 0.18595 -0.00355 129 3PY -0.02122 -0.00044 -0.00253 0.00076 0.17352 130 3PZ -0.01141 -0.00163 0.00937 0.00744 -0.00608 131 4XX 0.00188 -0.01787 0.00019 0.01072 -0.01029 132 4YY -0.00031 -0.01551 -0.00514 0.00056 0.01508 133 4ZZ 0.00040 -0.01630 -0.00351 -0.01053 -0.00819 134 4XY -0.00580 0.00055 -0.00106 -0.01581 0.00030 135 4XZ 0.00284 0.00050 -0.00110 0.01495 -0.00054 136 4YZ 0.00499 0.00140 -0.00268 -0.00004 0.00068 137 17 H 1S 0.03047 -0.05307 0.10305 0.24406 -0.09284 138 2S 0.04129 -0.00470 0.02007 0.21324 -0.07583 139 18 H 1S -0.03521 -0.05287 0.10195 -0.18023 -0.08043 140 2S -0.03752 -0.00700 0.02105 -0.16492 -0.06620 141 19 O 1S -0.00270 0.00035 -0.00090 -0.00001 -0.00021 142 2S 0.00417 -0.00036 0.00121 0.00059 0.00149 143 2PX -0.00434 0.00404 -0.00894 0.00208 0.00085 144 2PY 0.00207 -0.00108 0.00204 0.00350 0.00314 145 2PZ 0.00443 -0.00486 0.01105 0.00420 0.00132 146 3S 0.01706 -0.00302 0.00783 -0.00133 -0.00365 147 3PX -0.00079 0.00391 -0.00955 0.00212 0.00074 148 3PY -0.00283 -0.00036 0.00119 0.00402 0.00359 149 3PZ -0.00444 -0.00479 0.00936 0.00351 0.00254 150 4XX 0.00130 0.00039 -0.00038 0.00086 0.00007 151 4YY -0.00042 0.00020 -0.00039 -0.00015 0.00010 152 4ZZ -0.00217 0.00013 0.00006 -0.00014 0.00042 153 4XY 0.00037 -0.00012 0.00032 -0.00017 0.00007 154 4XZ 0.00047 -0.00004 0.00003 -0.00017 0.00007 155 4YZ -0.00097 0.00012 -0.00006 0.00007 -0.00019 156 20 O 1S 0.00121 -0.00055 0.00098 0.00448 -0.00124 157 2S -0.00103 0.00228 -0.00252 -0.00961 0.00340 158 2PX 0.01766 -0.00379 0.01216 0.01821 -0.00614 159 2PY 0.00414 -0.00114 -0.00118 0.00505 -0.00451 160 2PZ -0.02058 0.00311 -0.00877 -0.02211 0.00844 161 3S -0.01247 -0.00116 -0.00488 -0.02702 0.00435 162 3PX 0.01546 -0.00096 0.00699 0.01208 -0.00447 163 3PY 0.00143 -0.00086 -0.00248 -0.00199 -0.00334 164 3PZ -0.01640 0.00116 -0.00346 -0.01266 0.00584 165 4XX 0.00042 0.00046 -0.00072 -0.00018 0.00039 166 4YY 0.00062 0.00040 -0.00042 -0.00023 -0.00003 167 4ZZ 0.00048 0.00021 0.00056 0.00142 -0.00010 168 4XY 0.00079 -0.00008 0.00060 0.00078 -0.00045 169 4XZ -0.00008 0.00030 -0.00048 -0.00179 0.00033 170 4YZ -0.00007 0.00031 -0.00067 -0.00146 0.00046 171 21 C 1S -0.00173 -0.00065 0.00137 0.00329 -0.00005 172 2S 0.00488 0.00156 -0.00373 -0.00907 -0.00032 173 2PX -0.00484 -0.00190 0.00416 0.00787 0.00096 174 2PY -0.00067 0.00001 0.00041 0.00185 0.00005 175 2PZ 0.00346 0.00281 -0.00423 -0.01835 0.00433 176 3S 0.00721 0.00356 -0.00478 -0.01119 0.00019 177 3PX 0.00266 0.00052 -0.00167 -0.00735 -0.00476 178 3PY -0.00303 0.00086 -0.00110 -0.00496 0.00071 179 3PZ -0.00120 0.00189 -0.00207 -0.01920 0.00415 180 4XX -0.00102 -0.00032 0.00025 0.00064 0.00036 181 4YY -0.00017 -0.00006 0.00027 0.00022 0.00026 182 4ZZ 0.00083 0.00026 -0.00041 -0.00038 -0.00035 183 4XY -0.00030 0.00015 -0.00060 -0.00009 0.00014 184 4XZ 0.00000 0.00001 -0.00004 -0.00050 0.00006 185 4YZ 0.00052 -0.00031 0.00062 0.00027 -0.00019 186 22 H 1S -0.00501 -0.00148 0.00243 0.00373 0.00104 187 2S -0.01208 -0.00291 0.00564 0.00935 0.00523 188 23 H 1S 0.00648 0.00270 -0.00473 -0.00805 -0.00102 189 2S 0.00729 -0.00010 -0.00130 0.01067 -0.00203 126 127 128 129 130 126 2PZ 0.38896 127 3S -0.02478 0.30210 128 3PX 0.00071 -0.00137 0.08585 129 3PY -0.00966 0.00729 -0.00186 0.08588 130 3PZ 0.17988 -0.00699 0.00654 -0.00766 0.09074 131 4XX 0.01116 -0.00035 0.00492 -0.00456 0.00529 132 4YY -0.00103 -0.00513 0.00020 0.00601 -0.00086 133 4ZZ -0.00580 -0.00015 -0.00477 -0.00318 -0.00238 134 4XY 0.00039 -0.00117 -0.00724 -0.00004 -0.00023 135 4XZ -0.01186 -0.00235 0.00665 0.00025 -0.00508 136 4YZ -0.01284 -0.00250 -0.00017 0.00091 -0.00612 137 17 H 1S 0.06750 0.08095 0.11187 -0.04140 0.03913 138 2S 0.05576 -0.00680 0.09432 -0.02999 0.02565 139 18 H 1S 0.17920 0.09108 -0.07907 -0.04179 0.08296 140 2S 0.15935 0.01901 -0.07321 -0.03399 0.07122 141 19 O 1S 0.00074 -0.00140 0.00066 -0.00032 0.00120 142 2S -0.00001 0.00520 -0.00116 0.00170 -0.00313 143 2PX 0.00993 -0.02579 0.00457 0.00796 0.00206 144 2PY -0.00004 0.00375 0.01138 0.00147 0.00662 145 2PZ -0.00777 0.01643 0.00984 -0.00790 0.00188 146 3S -0.01229 0.00764 -0.00274 -0.00055 -0.01042 147 3PX 0.01197 -0.02368 0.00319 0.00614 0.00362 148 3PY 0.00176 0.00329 0.00886 0.00121 0.00583 149 3PZ -0.00680 0.01703 0.00549 -0.00421 -0.00022 150 4XX 0.00102 -0.00092 0.00070 -0.00017 0.00061 151 4YY 0.00069 -0.00005 -0.00042 0.00011 0.00010 152 4ZZ -0.00005 0.00064 -0.00017 0.00046 0.00006 153 4XY -0.00049 0.00066 -0.00030 -0.00028 -0.00015 154 4XZ -0.00004 0.00026 -0.00021 0.00025 -0.00019 155 4YZ -0.00002 -0.00011 -0.00039 0.00016 -0.00026 156 20 O 1S -0.00165 0.00837 0.00231 -0.00265 0.00095 157 2S 0.00099 -0.01855 -0.00415 0.00504 -0.00118 158 2PX -0.00593 0.01249 0.01345 -0.01906 0.02776 159 2PY 0.00074 0.03111 0.01809 -0.00894 0.01363 160 2PZ -0.00282 -0.02062 -0.03043 0.03008 -0.04821 161 3S 0.01800 -0.02749 -0.01420 0.00734 0.00314 162 3PX -0.00653 0.00874 0.01046 -0.01350 0.01961 163 3PY 0.00534 0.01881 0.00958 -0.00611 0.01099 164 3PZ -0.00685 -0.01343 -0.01984 0.02006 -0.03601 165 4XX 0.00000 -0.00045 -0.00034 0.00079 -0.00089 166 4YY -0.00064 0.00149 0.00081 -0.00051 0.00054 167 4ZZ -0.00159 -0.00030 0.00048 -0.00047 -0.00017 168 4XY -0.00066 0.00034 0.00029 -0.00084 0.00070 169 4XZ 0.00045 -0.00070 -0.00073 -0.00010 0.00054 170 4YZ -0.00005 -0.00142 -0.00148 0.00138 -0.00194 171 21 C 1S 0.00042 0.00215 0.00092 -0.00061 -0.00086 172 2S -0.00083 -0.00212 -0.00275 0.00100 0.00004 173 2PX 0.00238 0.00324 0.00254 -0.00028 -0.00164 174 2PY 0.00246 -0.00569 0.00021 -0.00102 0.00025 175 2PZ -0.00496 -0.01753 -0.00968 0.00548 0.00069 176 3S -0.00240 -0.00295 -0.00371 0.00052 0.00040 177 3PX 0.00093 -0.00222 -0.00300 -0.00296 0.00092 178 3PY 0.00067 -0.00041 0.00015 -0.00061 0.00171 179 3PZ -0.00710 -0.00572 -0.01056 0.00459 -0.00645 180 4XX 0.00001 0.00118 -0.00002 0.00041 -0.00132 181 4YY -0.00012 -0.00037 -0.00006 0.00036 -0.00059 182 4ZZ -0.00005 -0.00068 0.00030 -0.00068 0.00184 183 4XY 0.00029 -0.00087 -0.00002 0.00095 -0.00079 184 4XZ 0.00002 0.00079 -0.00006 -0.00017 0.00014 185 4YZ -0.00046 0.00189 0.00109 -0.00100 0.00153 186 22 H 1S 0.00045 0.00559 0.00051 0.00113 -0.00515 187 2S -0.00186 0.00914 0.00123 0.00426 -0.01008 188 23 H 1S -0.00060 -0.01212 -0.00232 0.00034 0.00659 189 2S 0.00672 -0.00944 0.00804 -0.00285 0.01557 131 132 133 134 135 131 4XX 0.00113 132 4YY -0.00033 0.00121 133 4ZZ -0.00017 -0.00033 0.00105 134 4XY -0.00040 0.00003 0.00038 0.00096 135 4XZ 0.00023 0.00007 -0.00033 -0.00054 0.00130 136 4YZ -0.00042 0.00025 0.00018 0.00004 0.00042 137 17 H 1S 0.01149 -0.00486 -0.00663 -0.01023 0.00742 138 2S 0.01044 -0.00282 -0.00647 -0.00917 0.00856 139 18 H 1S 0.00243 -0.00576 0.00363 0.00695 -0.01312 140 2S 0.00131 -0.00434 0.00446 0.00698 -0.01252 141 19 O 1S 0.00004 -0.00004 -0.00007 0.00020 -0.00011 142 2S -0.00018 0.00000 0.00014 -0.00047 0.00016 143 2PX 0.00035 0.00056 0.00002 0.00080 -0.00059 144 2PY 0.00002 0.00024 -0.00066 -0.00022 0.00033 145 2PZ -0.00015 -0.00030 -0.00126 -0.00112 0.00133 146 3S -0.00035 0.00020 -0.00016 -0.00093 0.00111 147 3PX 0.00055 0.00032 0.00000 0.00060 -0.00060 148 3PY 0.00000 0.00020 -0.00047 -0.00006 0.00009 149 3PZ -0.00026 -0.00007 -0.00093 -0.00079 0.00109 150 4XX 0.00007 -0.00005 -0.00002 -0.00004 -0.00003 151 4YY 0.00001 -0.00003 0.00003 0.00000 -0.00006 152 4ZZ -0.00005 0.00001 0.00004 0.00004 -0.00004 153 4XY -0.00001 -0.00001 -0.00001 -0.00002 0.00002 154 4XZ -0.00001 -0.00001 0.00001 -0.00005 -0.00001 155 4YZ 0.00000 0.00005 0.00000 0.00005 0.00002 156 20 O 1S 0.00014 -0.00007 0.00013 -0.00014 0.00013 157 2S -0.00029 0.00012 -0.00040 0.00034 -0.00031 158 2PX -0.00093 -0.00022 0.00224 -0.00076 0.00009 159 2PY 0.00024 -0.00054 -0.00010 -0.00014 -0.00041 160 2PZ 0.00025 0.00078 -0.00182 0.00109 0.00039 161 3S -0.00059 0.00044 -0.00016 0.00080 -0.00116 162 3PX -0.00078 -0.00045 0.00192 -0.00051 -0.00035 163 3PY 0.00013 -0.00037 0.00007 0.00004 -0.00063 164 3PZ 0.00032 0.00083 -0.00189 0.00072 0.00109 165 4XX -0.00003 -0.00008 0.00010 0.00001 -0.00016 166 4YY -0.00002 -0.00001 0.00000 0.00003 0.00000 167 4ZZ 0.00005 0.00006 -0.00010 -0.00003 0.00024 168 4XY -0.00005 -0.00001 0.00010 -0.00004 0.00003 169 4XZ -0.00002 0.00002 0.00001 0.00007 -0.00005 170 4YZ 0.00000 -0.00001 -0.00001 0.00006 -0.00007 171 21 C 1S -0.00002 0.00007 -0.00007 -0.00013 0.00031 172 2S -0.00013 -0.00026 0.00031 0.00022 -0.00060 173 2PX -0.00008 0.00029 -0.00045 -0.00040 0.00058 174 2PY 0.00010 -0.00006 -0.00004 -0.00023 0.00013 175 2PZ -0.00011 0.00016 0.00025 0.00062 -0.00055 176 3S -0.00031 -0.00036 0.00070 0.00022 -0.00098 177 3PX -0.00023 -0.00004 0.00033 -0.00002 -0.00021 178 3PY -0.00022 -0.00001 0.00011 0.00030 -0.00028 179 3PZ -0.00043 0.00024 -0.00014 0.00032 -0.00007 180 4XX 0.00004 0.00000 -0.00014 -0.00004 0.00008 181 4YY -0.00002 0.00003 -0.00003 -0.00002 0.00005 182 4ZZ -0.00001 -0.00002 0.00014 0.00004 -0.00010 183 4XY 0.00006 0.00003 -0.00009 0.00003 0.00001 184 4XZ -0.00002 0.00000 0.00001 0.00000 -0.00002 185 4YZ -0.00005 -0.00004 0.00005 -0.00003 -0.00002 186 22 H 1S 0.00001 0.00012 -0.00060 -0.00026 0.00048 187 2S 0.00014 0.00038 -0.00132 -0.00035 0.00118 188 23 H 1S 0.00011 -0.00020 0.00062 0.00045 -0.00073 189 2S 0.00053 -0.00023 0.00073 0.00022 -0.00062 136 137 138 139 140 136 4YZ 0.00091 137 17 H 1S -0.00360 0.21593 138 2S -0.00244 0.16994 0.16628 139 18 H 1S -0.00750 -0.02500 -0.05356 0.21529 140 2S -0.00650 -0.05205 -0.06141 0.17308 0.15893 141 19 O 1S -0.00014 -0.00029 -0.00186 0.00058 0.00121 142 2S 0.00015 0.00059 0.00406 -0.00069 -0.00104 143 2PX -0.00081 -0.00035 0.00767 0.00313 0.01766 144 2PY 0.00016 0.00238 -0.00836 -0.00275 -0.00414 145 2PZ 0.00077 0.00406 -0.00690 -0.00693 -0.02058 146 3S 0.00109 0.00245 0.01128 -0.00618 -0.01248 147 3PX -0.00079 0.00061 0.00768 0.00336 0.01546 148 3PY -0.00008 0.00185 -0.00727 -0.00131 -0.00143 149 3PZ 0.00050 0.00296 -0.00400 -0.00539 -0.01641 150 4XX -0.00003 0.00050 0.00018 0.00001 0.00042 151 4YY -0.00005 -0.00015 0.00006 0.00039 0.00062 152 4ZZ -0.00005 -0.00026 -0.00050 0.00029 0.00048 153 4XY 0.00005 -0.00004 -0.00018 -0.00021 -0.00079 154 4XZ 0.00001 -0.00001 0.00031 -0.00001 -0.00008 155 4YZ -0.00001 0.00004 0.00058 -0.00001 0.00007 156 20 O 1S 0.00001 0.00248 -0.00390 -0.00177 -0.00270 157 2S 0.00010 -0.00571 0.00520 0.00218 0.00417 158 2PX -0.00011 0.00293 -0.03405 -0.00116 -0.00434 159 2PY -0.00023 0.00146 -0.03725 0.00040 -0.00207 160 2PZ 0.00069 -0.00480 0.06461 -0.00143 0.00443 161 3S -0.00073 -0.01334 0.00936 0.01642 0.01705 162 3PX 0.00011 -0.00015 -0.02980 -0.00081 -0.00079 163 3PY -0.00034 -0.00175 -0.02633 0.00446 0.00282 164 3PZ 0.00072 -0.00079 0.04874 -0.00560 -0.00444 165 4XX 0.00002 -0.00054 0.00006 0.00021 0.00130 166 4YY 0.00004 -0.00055 -0.00276 -0.00032 -0.00042 167 4ZZ 0.00005 0.00098 0.00098 -0.00157 -0.00217 168 4XY 0.00002 0.00014 -0.00087 -0.00023 -0.00037 169 4XZ -0.00001 -0.00117 -0.00114 0.00065 0.00047 170 4YZ 0.00002 -0.00064 0.00220 0.00028 0.00097 171 21 C 1S 0.00004 0.00189 0.00272 -0.00112 -0.00173 172 2S -0.00002 -0.00551 -0.00661 0.00309 0.00488 173 2PX 0.00003 0.00398 0.00748 -0.00253 -0.00484 174 2PY -0.00015 0.00120 0.00478 0.00028 0.00067 175 2PZ 0.00015 -0.00843 -0.00090 0.00309 0.00346 176 3S -0.00006 -0.00814 -0.01073 0.00385 0.00721 177 3PX -0.00001 -0.00445 -0.00291 0.00343 0.00266 178 3PY -0.00003 -0.00432 -0.00730 0.00247 0.00303 179 3PZ 0.00027 -0.00992 0.00070 0.00143 -0.00121 180 4XX 0.00003 0.00060 0.00160 -0.00055 -0.00102 181 4YY 0.00002 0.00010 0.00112 -0.00024 -0.00017 182 4ZZ -0.00005 -0.00050 -0.00256 0.00047 0.00083 183 4XY -0.00001 0.00027 0.00147 -0.00017 0.00030 184 4XZ 0.00000 -0.00039 -0.00094 0.00018 0.00000 185 4YZ 0.00002 -0.00016 -0.00313 0.00005 -0.00052 186 22 H 1S 0.00011 0.00266 0.00726 -0.00241 -0.00501 187 2S 0.00027 0.00703 0.01618 -0.00705 -0.01208 188 23 H 1S -0.00012 -0.00402 -0.00757 0.00356 0.00648 189 2S -0.00042 0.00596 -0.00843 0.00220 0.00729 141 142 143 144 145 141 19 O 1S 2.07557 142 2S -0.17799 0.50359 143 2PX -0.01251 0.02850 0.64791 144 2PY -0.03973 0.07464 0.02586 0.66562 145 2PZ -0.00478 0.00376 -0.13783 0.04101 0.71651 146 3S -0.24523 0.59250 0.04942 0.21999 0.05274 147 3PX -0.00938 0.02093 0.40598 0.03488 -0.15871 148 3PY -0.02573 0.04921 0.03537 0.42235 0.03768 149 3PZ -0.00453 0.00464 -0.14600 0.04619 0.46281 150 4XX -0.01520 -0.00285 -0.01349 0.00530 0.00322 151 4YY -0.01267 -0.00833 0.00249 -0.04105 -0.00244 152 4ZZ -0.01397 -0.00547 0.00533 0.00589 -0.00731 153 4XY 0.00150 -0.00344 -0.02796 -0.00808 0.00450 154 4XZ -0.00372 0.00792 -0.00237 -0.00090 -0.00743 155 4YZ 0.00139 -0.00292 0.00402 -0.00308 -0.02923 156 20 O 1S 0.00092 -0.00175 -0.00451 -0.01105 -0.00933 157 2S -0.00175 0.00434 0.00771 0.02888 0.01774 158 2PX -0.00451 0.00771 0.00552 -0.00092 -0.01624 159 2PY 0.01104 -0.02888 0.00092 0.13550 0.00572 160 2PZ -0.00933 0.01775 -0.01624 -0.00574 0.00704 161 3S -0.01294 0.02675 0.03677 0.05941 0.07071 162 3PX -0.00662 0.01437 0.00624 -0.00134 -0.00569 163 3PY 0.00453 -0.01241 0.00192 0.10449 0.01084 164 3PZ -0.01028 0.02059 -0.00999 -0.00174 0.01675 165 4XX 0.00031 -0.00032 -0.00140 0.00226 -0.00269 166 4YY 0.00035 -0.00120 0.00051 -0.00223 0.00072 167 4ZZ -0.00024 0.00068 -0.00158 0.00197 -0.00342 168 4XY -0.00079 0.00193 0.00037 -0.00332 -0.00069 169 4XZ 0.00022 -0.00068 -0.00132 0.00299 -0.00072 170 4YZ -0.00075 0.00177 -0.00020 -0.00194 0.00060 171 21 C 1S 0.00354 -0.00656 -0.02523 0.05976 -0.02423 172 2S -0.00182 0.00256 0.05125 -0.13128 0.04941 173 2PX 0.01529 -0.03725 -0.05311 0.13977 -0.05329 174 2PY -0.02798 0.06678 0.12287 -0.21995 0.13958 175 2PZ 0.01502 -0.03599 -0.05824 0.14524 -0.05265 176 3S 0.02924 -0.07391 0.03114 -0.09641 0.02272 177 3PX -0.00403 0.00862 0.00239 0.05244 -0.04080 178 3PY -0.00234 0.00203 0.04748 -0.01936 0.06256 179 3PZ -0.00333 0.00686 -0.06073 0.05204 0.03540 180 4XX 0.00248 -0.00540 -0.02408 -0.00102 0.00833 181 4YY -0.00615 0.01471 0.01377 0.00405 0.01598 182 4ZZ 0.00216 -0.00417 0.00781 -0.00110 -0.02693 183 4XY 0.00391 -0.00924 0.00689 0.01985 -0.01749 184 4XZ -0.00149 0.00368 -0.00134 -0.01286 -0.00132 185 4YZ 0.00458 -0.01106 -0.01703 0.02151 0.00887 186 22 H 1S 0.01026 -0.02490 -0.06499 0.01387 0.02890 187 2S 0.00569 -0.01482 -0.11692 0.03139 0.07566 188 23 H 1S 0.00889 -0.02014 0.02514 0.01451 -0.07388 189 2S 0.00532 -0.01017 0.08190 0.02789 -0.15915 146 147 148 149 150 146 3S 0.75617 147 3PX 0.03229 0.26577 148 3PY 0.14006 0.03226 0.26980 149 3PZ 0.04137 -0.13780 0.03458 0.30850 150 4XX -0.00421 -0.00785 0.00286 0.00301 0.00104 151 4YY -0.01836 0.00029 -0.02560 -0.00326 -0.00033 152 4ZZ -0.00646 0.00401 0.00371 -0.00472 0.00002 153 4XY -0.00490 -0.01726 -0.00594 0.00506 0.00037 154 4XZ 0.00741 -0.00077 -0.00087 -0.00424 0.00009 155 4YZ -0.00413 0.00508 -0.00252 -0.01812 -0.00023 156 20 O 1S -0.01294 -0.00662 -0.00453 -0.01028 0.00031 157 2S 0.02675 0.01437 0.01241 0.02059 -0.00032 158 2PX 0.03678 0.00624 -0.00192 -0.00999 -0.00140 159 2PY -0.05940 0.00134 0.10448 0.00173 -0.00226 160 2PZ 0.07072 -0.00569 -0.01085 0.01675 -0.00269 161 3S 0.08394 0.02853 0.02905 0.05952 -0.00148 162 3PX 0.02853 0.00658 -0.00115 -0.00632 -0.00031 163 3PY -0.02903 0.00115 0.07829 0.00617 -0.00118 164 3PZ 0.05952 -0.00632 -0.00618 0.02064 -0.00183 165 4XX -0.00148 -0.00031 0.00118 -0.00184 0.00050 166 4YY -0.00513 -0.00009 -0.00014 -0.00021 -0.00026 167 4ZZ 0.00135 -0.00074 0.00094 -0.00230 -0.00004 168 4XY 0.00244 -0.00008 -0.00244 -0.00041 0.00010 169 4XZ -0.00058 -0.00070 0.00179 -0.00023 0.00005 170 4YZ 0.00258 0.00036 -0.00155 0.00015 0.00000 171 21 C 1S 0.02100 -0.00730 0.03520 -0.00646 0.00031 172 2S -0.05475 0.01639 -0.07588 0.01412 -0.00092 173 2PX -0.02477 -0.03747 0.08012 -0.01332 0.00985 174 2PY 0.03596 0.04930 -0.13390 0.06661 -0.00249 175 2PZ -0.02664 -0.01733 0.08592 -0.03966 0.00036 176 3S -0.13767 0.00867 -0.05610 -0.00200 0.00126 177 3PX 0.01708 0.00190 0.03031 -0.02003 0.00281 178 3PY -0.00629 0.02067 -0.00872 0.03359 -0.00039 179 3PZ 0.01928 -0.03708 0.03010 0.02610 0.00025 180 4XX -0.00775 -0.01644 -0.00129 0.00819 0.00094 181 4YY 0.02322 0.00749 0.00301 0.00990 -0.00058 182 4ZZ -0.00867 0.00798 -0.00069 -0.01914 -0.00039 183 4XY -0.00750 0.00701 0.01253 -0.01068 -0.00007 184 4XZ 0.00155 -0.00098 -0.00776 -0.00087 -0.00035 185 4YZ -0.00927 -0.01035 0.01360 0.00786 0.00048 186 22 H 1S -0.04016 -0.05426 0.00600 0.03094 0.00638 187 2S -0.01085 -0.08763 0.01562 0.06849 0.00588 188 23 H 1S -0.04561 0.02839 0.00975 -0.06367 -0.00188 189 2S -0.02896 0.07368 0.01832 -0.12026 -0.00272 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 O 1S 0.00035 -0.00024 0.00079 0.00022 0.00075 157 2S -0.00120 0.00068 -0.00193 -0.00068 -0.00177 158 2PX 0.00051 -0.00158 -0.00037 -0.00132 0.00020 159 2PY 0.00223 -0.00197 -0.00332 -0.00299 -0.00194 160 2PZ 0.00072 -0.00342 0.00069 -0.00072 -0.00060 161 3S -0.00514 0.00135 -0.00244 -0.00058 -0.00257 162 3PX -0.00009 -0.00074 0.00008 -0.00070 -0.00036 163 3PY 0.00014 -0.00094 -0.00244 -0.00179 -0.00155 164 3PZ -0.00021 -0.00229 0.00041 -0.00023 -0.00015 165 4XX -0.00026 -0.00004 -0.00010 0.00005 0.00000 166 4YY 0.00085 -0.00029 -0.00011 -0.00015 -0.00014 167 4ZZ -0.00029 0.00025 0.00002 0.00008 0.00004 168 4XY 0.00011 -0.00002 -0.00029 0.00001 -0.00012 169 4XZ -0.00015 0.00008 -0.00001 0.00004 0.00002 170 4YZ 0.00014 -0.00004 -0.00012 -0.00002 -0.00034 171 21 C 1S -0.00712 0.00033 0.00305 -0.00130 0.00368 172 2S 0.01321 -0.00064 -0.00577 0.00169 -0.00688 173 2PX -0.01103 -0.00019 -0.00350 0.00298 0.00514 174 2PY 0.01050 -0.00109 -0.00262 0.00092 -0.00522 175 2PZ -0.01121 0.00932 0.00410 0.00265 -0.00219 176 3S 0.00987 0.00118 -0.00446 0.00062 -0.00523 177 3PX -0.00395 -0.00003 -0.00213 0.00170 0.00267 178 3PY 0.00111 0.00049 -0.00188 -0.00024 -0.00254 179 3PZ -0.00408 0.00221 0.00299 0.00123 -0.00263 180 4XX -0.00003 -0.00048 0.00079 0.00011 -0.00001 181 4YY -0.00031 -0.00042 -0.00053 -0.00031 -0.00060 182 4ZZ 0.00013 0.00081 -0.00004 0.00027 0.00083 183 4XY -0.00082 0.00036 -0.00053 -0.00012 0.00065 184 4XZ 0.00098 -0.00037 0.00029 -0.00004 0.00020 185 4YZ -0.00102 0.00007 0.00044 -0.00032 -0.00038 186 22 H 1S -0.00047 -0.00214 -0.00191 0.00194 -0.00018 187 2S -0.00281 -0.00286 0.00179 0.00098 -0.00080 188 23 H 1S 0.00010 0.00617 -0.00032 0.00215 -0.00169 189 2S -0.00145 0.00636 -0.00176 0.00178 0.00307 156 157 158 159 160 156 20 O 1S 2.07557 157 2S -0.17799 0.50359 158 2PX -0.01251 0.02850 0.64791 159 2PY 0.03973 -0.07464 -0.02589 0.66560 160 2PZ -0.00479 0.00377 -0.13783 -0.04100 0.71653 161 3S -0.24523 0.59250 0.04941 -0.21999 0.05278 162 3PX -0.00938 0.02093 0.40599 -0.03490 -0.15871 163 3PY 0.02573 -0.04922 -0.03540 0.42233 -0.03768 164 3PZ -0.00453 0.00465 -0.14600 -0.04618 0.46283 165 4XX -0.01520 -0.00285 -0.01349 -0.00530 0.00322 166 4YY -0.01267 -0.00833 0.00249 0.04105 -0.00244 167 4ZZ -0.01397 -0.00547 0.00533 -0.00589 -0.00732 168 4XY -0.00150 0.00344 0.02796 -0.00808 -0.00450 169 4XZ -0.00372 0.00792 -0.00237 0.00090 -0.00743 170 4YZ -0.00139 0.00292 -0.00402 -0.00308 0.02923 171 21 C 1S 0.00354 -0.00656 -0.02523 -0.05976 -0.02422 172 2S -0.00182 0.00256 0.05125 0.13129 0.04939 173 2PX 0.01529 -0.03725 -0.05311 -0.13978 -0.05326 174 2PY 0.02798 -0.06679 -0.12288 -0.22000 -0.13955 175 2PZ 0.01501 -0.03598 -0.05822 -0.14521 -0.05260 176 3S 0.02924 -0.07390 0.03114 0.09641 0.02270 177 3PX -0.00403 0.00862 0.00239 -0.05244 -0.04080 178 3PY 0.00234 -0.00203 -0.04749 -0.01938 -0.06255 179 3PZ -0.00333 0.00686 -0.06072 -0.05203 0.03542 180 4XX 0.00248 -0.00540 -0.02408 0.00102 0.00833 181 4YY -0.00616 0.01471 0.01377 -0.00404 0.01598 182 4ZZ 0.00216 -0.00417 0.00781 0.00109 -0.02693 183 4XY -0.00391 0.00924 -0.00689 0.01985 0.01748 184 4XZ -0.00149 0.00368 -0.00134 0.01286 -0.00133 185 4YZ -0.00458 0.01105 0.01703 0.02151 -0.00889 186 22 H 1S 0.01026 -0.02490 -0.06499 -0.01386 0.02891 187 2S 0.00569 -0.01482 -0.11692 -0.03138 0.07568 188 23 H 1S 0.00889 -0.02014 0.02514 -0.01453 -0.07388 189 2S 0.00532 -0.01017 0.08190 -0.02793 -0.15914 161 162 163 164 165 161 3S 0.75618 162 3PX 0.03228 0.26578 163 3PY -0.14005 -0.03228 0.26979 164 3PZ 0.04140 -0.13779 -0.03458 0.30851 165 4XX -0.00421 -0.00785 -0.00286 0.00301 0.00104 166 4YY -0.01835 0.00029 0.02560 -0.00326 -0.00033 167 4ZZ -0.00646 0.00401 -0.00371 -0.00472 0.00002 168 4XY 0.00490 0.01726 -0.00594 -0.00506 -0.00037 169 4XZ 0.00741 -0.00077 0.00087 -0.00424 0.00009 170 4YZ 0.00413 -0.00508 -0.00252 0.01812 0.00023 171 21 C 1S 0.02100 -0.00730 -0.03520 -0.00646 0.00031 172 2S -0.05475 0.01639 0.07588 0.01411 -0.00092 173 2PX -0.02476 -0.03747 -0.08012 -0.01330 0.00985 174 2PY -0.03596 -0.04930 -0.13393 -0.06659 0.00249 175 2PZ -0.02664 -0.01732 -0.08591 -0.03963 0.00035 176 3S -0.13767 0.00867 0.05610 -0.00201 0.00126 177 3PX 0.01708 0.00190 -0.03031 -0.02003 0.00281 178 3PY 0.00630 -0.02068 -0.00873 -0.03358 0.00039 179 3PZ 0.01928 -0.03708 -0.03009 0.02611 0.00025 180 4XX -0.00775 -0.01644 0.00130 0.00819 0.00094 181 4YY 0.02322 0.00749 -0.00300 0.00989 -0.00058 182 4ZZ -0.00867 0.00797 0.00068 -0.01913 -0.00039 183 4XY 0.00750 -0.00701 0.01253 0.01068 0.00007 184 4XZ 0.00155 -0.00098 0.00776 -0.00087 -0.00035 185 4YZ 0.00926 0.01035 0.01360 -0.00787 -0.00048 186 22 H 1S -0.04016 -0.05426 -0.00600 0.03094 0.00638 187 2S -0.01084 -0.08763 -0.01561 0.06850 0.00588 188 23 H 1S -0.04561 0.02839 -0.00976 -0.06367 -0.00188 189 2S -0.02896 0.07369 -0.01834 -0.12025 -0.00272 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00023 0.00079 168 4XY -0.00030 0.00034 0.00161 169 4XZ -0.00005 0.00011 -0.00008 0.00045 170 4YZ -0.00015 -0.00019 0.00006 -0.00028 0.00151 171 21 C 1S -0.00712 0.00033 -0.00305 -0.00130 -0.00368 172 2S 0.01322 -0.00064 0.00577 0.00169 0.00687 173 2PX -0.01103 -0.00019 0.00350 0.00298 -0.00514 174 2PY -0.01051 0.00109 -0.00263 -0.00092 -0.00522 175 2PZ -0.01121 0.00932 -0.00410 0.00265 0.00220 176 3S 0.00987 0.00118 0.00446 0.00061 0.00523 177 3PX -0.00395 -0.00003 0.00213 0.00170 -0.00267 178 3PY -0.00112 -0.00049 -0.00188 0.00024 -0.00254 179 3PZ -0.00408 0.00221 -0.00299 0.00123 0.00263 180 4XX -0.00003 -0.00048 -0.00079 0.00011 0.00001 181 4YY -0.00031 -0.00042 0.00053 -0.00031 0.00060 182 4ZZ 0.00013 0.00081 0.00004 0.00027 -0.00083 183 4XY 0.00082 -0.00036 -0.00053 0.00012 0.00065 184 4XZ 0.00098 -0.00037 -0.00029 -0.00004 -0.00020 185 4YZ 0.00102 -0.00007 0.00044 0.00032 -0.00038 186 22 H 1S -0.00047 -0.00214 0.00191 0.00194 0.00018 187 2S -0.00281 -0.00286 -0.00179 0.00098 0.00080 188 23 H 1S 0.00010 0.00617 0.00032 0.00215 0.00169 189 2S -0.00145 0.00636 0.00176 0.00178 -0.00307 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.06512 0.34291 173 2PX -0.01454 0.02587 0.42804 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ -0.01514 0.02464 -0.04321 0.00001 0.42488 176 3S -0.14988 0.26011 0.04456 0.00001 0.05595 177 3PX -0.00856 0.01867 0.15540 0.00000 -0.01404 178 3PY 0.00000 0.00000 0.00000 0.07096 0.00001 179 3PZ -0.01236 0.02304 -0.00828 0.00001 0.14520 180 4XX -0.01782 0.00026 0.02406 0.00000 -0.00911 181 4YY -0.01312 -0.01025 -0.01562 0.00000 -0.01616 182 4ZZ -0.01764 -0.00043 -0.01021 0.00001 0.02326 183 4XY 0.00000 0.00000 0.00000 -0.02088 0.00000 184 4XZ 0.00060 -0.00098 -0.01140 0.00000 -0.01234 185 4YZ 0.00000 0.00000 0.00000 -0.02050 0.00001 186 22 H 1S -0.05970 0.12411 0.27098 0.00000 -0.06519 187 2S -0.01231 0.03559 0.21705 -0.00001 -0.07288 188 23 H 1S -0.05992 0.12294 -0.07216 0.00002 0.26774 189 2S -0.01152 0.03386 -0.08279 0.00002 0.21789 176 177 178 179 180 176 3S 0.23348 177 3PX 0.01604 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.02154 -0.00376 0.00000 0.06494 180 4XX 0.00239 0.00681 0.00000 0.00048 0.00335 181 4YY -0.01289 -0.00513 0.00000 -0.00463 -0.00124 182 4ZZ 0.00319 -0.00204 0.00000 0.00357 -0.00166 183 4XY 0.00000 0.00000 -0.00389 0.00000 0.00000 184 4XZ -0.00369 -0.00377 0.00000 -0.00400 -0.00011 185 4YZ 0.00000 0.00000 -0.00288 0.00000 0.00000 186 22 H 1S 0.10660 0.09600 0.00000 -0.00315 0.02033 187 2S 0.03009 0.06961 0.00000 0.00211 0.02111 188 23 H 1S 0.11640 -0.01755 0.00001 0.08283 -0.01122 189 2S 0.04307 -0.01694 0.00000 0.04489 -0.01622 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00138 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00051 -0.00014 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00102 0.00000 0.00274 186 22 H 1S -0.01191 -0.01176 0.00000 -0.00523 0.00000 187 2S -0.00689 -0.01530 0.00000 -0.00337 0.00000 188 23 H 1S -0.01262 0.02042 0.00000 -0.00575 0.00000 189 2S -0.00903 0.02417 0.00000 -0.00384 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.17399 0.16572 188 23 H 1S -0.04299 -0.08219 0.22401 189 2S -0.08902 -0.12033 0.18438 0.19878 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05271 2 2S -0.01361 0.32496 3 2PX 0.00000 0.00000 0.36897 4 2PY 0.00000 0.00000 0.00000 0.41335 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39023 6 3S -0.02961 0.20116 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10335 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07887 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09568 10 4XX -0.00113 -0.00672 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00218 0.00000 0.00000 0.00000 12 4ZZ -0.00127 -0.00380 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 C 1S 0.00000 -0.00058 -0.00143 -0.00062 -0.00090 17 2S -0.00054 0.01134 0.02093 0.00935 0.01263 18 2PX -0.00132 0.02022 -0.00057 0.01791 0.03916 19 2PY -0.00067 0.00936 0.01826 -0.00036 0.00745 20 2PZ -0.00092 0.01358 0.03418 0.00933 0.00059 21 3S -0.00055 0.01143 0.02146 0.00590 0.01306 22 3PX -0.00102 0.01277 0.00242 0.00816 0.02061 23 3PY -0.00059 0.00675 0.00702 -0.00073 0.00274 24 3PZ -0.00032 0.00387 0.01528 0.00376 0.00259 25 4XX -0.00004 0.00057 -0.00099 0.00080 0.00133 26 4YY 0.00002 -0.00045 -0.00024 -0.00025 -0.00019 27 4ZZ 0.00000 -0.00019 0.00034 0.00013 -0.00071 28 4XY -0.00008 0.00083 0.00030 -0.00003 0.00116 29 4XZ -0.00011 0.00116 0.00034 0.00095 0.00003 30 4YZ -0.00006 0.00065 0.00116 -0.00001 0.00009 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00001 -0.00030 -0.00005 33 2PX 0.00000 -0.00011 0.00001 -0.00025 -0.00008 34 2PY 0.00000 -0.00024 -0.00002 -0.00053 -0.00005 35 2PZ 0.00000 -0.00005 -0.00006 -0.00010 0.00000 36 3S 0.00004 -0.00122 -0.00102 -0.00148 -0.00108 37 3PX 0.00004 -0.00090 -0.00004 -0.00124 -0.00095 38 3PY 0.00006 -0.00155 -0.00010 0.00064 -0.00066 39 3PZ 0.00003 -0.00048 -0.00104 -0.00151 -0.00021 40 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00001 41 4YY 0.00000 0.00003 0.00001 0.00014 0.00000 42 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00006 0.00001 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 45 4YZ 0.00000 0.00001 0.00001 0.00004 0.00000 46 4 C 1S 0.00000 -0.00047 0.00000 -0.00258 0.00000 47 2S -0.00047 0.00970 0.00000 0.04008 0.00000 48 2PX 0.00000 0.00000 0.01116 0.00000 0.00000 49 2PY -0.00258 0.04008 0.00000 0.09681 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00839 51 3S -0.00027 0.01148 0.00000 0.03098 0.00000 52 3PX 0.00000 0.00000 0.01910 0.00000 0.00000 53 3PY -0.00172 0.02369 0.00000 0.01764 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01655 55 4XX 0.00000 -0.00042 0.00000 -0.00106 0.00000 56 4YY -0.00026 0.00362 0.00000 0.00223 0.00000 57 4ZZ 0.00000 -0.00047 0.00000 -0.00112 0.00000 58 4XY 0.00000 0.00000 0.00201 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00210 61 5 H 1S -0.00198 0.03084 0.02436 0.02407 0.04947 62 2S -0.00120 0.01190 0.01601 0.01556 0.03424 63 6 H 1S 0.00000 -0.00017 -0.00007 -0.00057 -0.00007 64 2S 0.00019 -0.00265 -0.00091 -0.00839 -0.00152 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 67 2PX 0.00000 -0.00002 -0.00008 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 -0.00022 -0.00141 0.00000 -0.00006 71 3PX 0.00004 -0.00065 -0.00046 0.00000 0.00001 72 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 73 3PZ 0.00000 -0.00006 -0.00019 0.00000 -0.00011 74 4XX 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 81 2S 0.00000 -0.00003 -0.00048 0.00002 -0.00005 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 -0.00005 -0.00055 -0.00007 -0.00003 88 3PX 0.00000 -0.00017 -0.00188 -0.00021 -0.00012 89 3PY 0.00000 -0.00002 0.00051 0.00001 0.00004 90 3PZ 0.00000 0.00000 -0.00014 -0.00002 0.00020 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00011 0.00000 0.00003 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 0.00003 0.00051 0.00001 101 12 H 1S 0.00000 -0.00019 -0.00019 -0.00047 -0.00007 102 2S 0.00019 -0.00267 -0.00255 -0.00651 -0.00039 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 107 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00002 108 3S 0.00002 -0.00039 -0.00025 -0.00036 -0.00016 109 3PX 0.00000 -0.00005 0.00000 -0.00003 -0.00005 110 3PY 0.00001 -0.00022 -0.00053 0.00010 0.00006 111 3PZ 0.00002 -0.00032 0.00017 -0.00075 -0.00016 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00001 0.00001 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 -0.00002 -0.00001 0.00010 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00004 -0.00005 0.00000 -0.00015 124 2PX 0.00000 -0.00007 0.00000 0.00000 -0.00022 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00017 -0.00033 0.00000 -0.00022 127 3S 0.00004 -0.00076 0.00005 0.00002 -0.00378 128 3PX 0.00004 -0.00064 0.00002 -0.00002 -0.00115 129 3PY 0.00000 0.00004 0.00002 0.00013 0.00009 130 3PZ 0.00012 -0.00216 -0.00313 0.00004 -0.00217 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00004 0.00000 -0.00001 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 -0.00001 0.00000 0.00008 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00015 -0.00001 0.00002 0.00041 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 140 2S 0.00000 -0.00006 0.00013 0.00000 -0.00054 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 6 7 8 9 10 6 3S 0.25010 7 3PX 0.00000 0.11999 8 3PY 0.00000 0.00000 0.06237 9 3PZ 0.00000 0.00000 0.00000 0.09330 10 4XX -0.00354 0.00000 0.00000 0.00000 0.00092 11 4YY -0.00196 0.00000 0.00000 0.00000 -0.00008 12 4ZZ -0.00155 0.00000 0.00000 0.00000 0.00007 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 C 1S 0.00070 -0.00061 -0.00036 0.00035 -0.00003 17 2S 0.00574 0.01224 0.00249 0.00196 0.00050 18 2PX 0.00750 0.00366 0.01210 0.01595 -0.00076 19 2PY 0.01237 0.00805 0.00132 0.00065 0.00066 20 2PZ 0.00722 0.01437 0.00369 0.00349 0.00099 21 3S -0.01475 0.01146 0.00031 0.00069 0.00113 22 3PX -0.00312 0.01822 0.01057 0.01516 -0.00122 23 3PY 0.00540 0.00359 0.00090 -0.00047 0.00038 24 3PZ 0.00232 0.01266 -0.00004 0.01140 0.00142 25 4XX 0.00123 -0.00161 0.00080 0.00174 -0.00002 26 4YY -0.00158 -0.00022 -0.00043 -0.00022 -0.00004 27 4ZZ 0.00062 0.00152 -0.00031 -0.00113 0.00005 28 4XY 0.00021 0.00001 0.00000 0.00013 -0.00003 29 4XZ 0.00039 -0.00002 0.00016 0.00002 -0.00001 30 4YZ 0.00020 0.00018 -0.00002 0.00003 0.00000 31 3 C 1S -0.00002 -0.00006 0.00010 -0.00004 0.00000 32 2S -0.00118 0.00040 -0.00274 -0.00007 0.00000 33 2PX 0.00136 -0.00041 0.00143 0.00025 0.00000 34 2PY -0.00557 -0.00006 -0.00579 0.00006 0.00000 35 2PZ 0.00025 -0.00025 -0.00045 -0.00044 0.00000 36 3S -0.00157 -0.00090 -0.00347 -0.00043 0.00000 37 3PX 0.00466 -0.00292 0.00394 -0.00051 0.00010 38 3PY -0.00670 0.00027 -0.00164 -0.00011 0.00004 39 3PZ -0.00143 -0.00242 -0.00328 -0.00241 -0.00007 40 4XX -0.00002 -0.00013 -0.00004 0.00017 0.00000 41 4YY 0.00046 0.00005 0.00070 -0.00004 0.00000 42 4ZZ -0.00017 0.00010 -0.00027 -0.00007 0.00000 43 4XY 0.00008 0.00000 0.00010 0.00004 0.00000 44 4XZ -0.00002 -0.00001 -0.00001 0.00001 0.00000 45 4YZ 0.00005 0.00005 0.00006 0.00000 0.00000 46 4 C 1S -0.00027 0.00000 -0.00172 0.00000 0.00000 47 2S 0.01148 0.00000 0.02369 0.00000 -0.00042 48 2PX 0.00000 0.01910 0.00000 0.00000 0.00000 49 2PY 0.03098 0.00000 0.01764 0.00000 -0.00106 50 2PZ 0.00000 0.00000 0.00000 0.01655 0.00000 51 3S -0.00963 0.00000 0.00844 0.00000 -0.00148 52 3PX 0.00000 0.02602 0.00000 0.00000 0.00000 53 3PY 0.00844 0.00000 0.00146 0.00000 -0.00163 54 3PZ 0.00000 0.00000 0.00000 0.02467 0.00000 55 4XX -0.00148 0.00000 -0.00163 0.00000 0.00001 56 4YY 0.00401 0.00000 0.00113 0.00000 -0.00004 57 4ZZ -0.00135 0.00000 -0.00110 0.00000 0.00001 58 4XY 0.00000 0.00097 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00084 0.00000 61 5 H 1S 0.04347 0.00828 0.01001 0.02191 -0.00039 62 2S 0.03825 0.00516 0.00740 0.02134 0.00026 63 6 H 1S -0.00417 0.00012 -0.00334 0.00019 0.00000 64 2S -0.01700 0.00059 -0.01421 -0.00033 0.00011 65 7 C 1S 0.00001 0.00006 0.00000 0.00000 0.00000 66 2S -0.00029 -0.00144 0.00000 -0.00004 0.00000 67 2PX 0.00030 -0.00169 0.00000 -0.00016 0.00001 68 2PY 0.00000 -0.00001 -0.00003 0.00000 0.00000 69 2PZ -0.00001 -0.00008 0.00000 0.00001 0.00000 70 3S -0.00022 -0.00786 0.00001 -0.00039 0.00005 71 3PX 0.00035 -0.00258 0.00001 -0.00020 0.00034 72 3PY 0.00000 -0.00002 -0.00005 0.00000 0.00000 73 3PZ 0.00006 -0.00044 0.00000 0.00051 0.00003 74 4XX -0.00004 0.00027 0.00000 0.00003 0.00000 75 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 76 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 78 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00008 -0.00081 0.00003 -0.00026 0.00000 81 2S -0.00017 -0.00194 0.00021 -0.00063 -0.00004 82 9 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 83 2S 0.00003 -0.00038 -0.00004 -0.00003 0.00000 84 2PX -0.00037 -0.00238 -0.00037 -0.00012 0.00000 85 2PY 0.00000 0.00019 -0.00001 0.00002 0.00000 86 2PZ -0.00002 -0.00018 -0.00002 0.00015 0.00000 87 3S -0.00076 -0.00413 -0.00081 -0.00023 0.00000 88 3PX -0.00191 -0.00956 -0.00165 -0.00061 0.00000 89 3PY -0.00001 0.00282 0.00000 0.00017 0.00000 90 3PZ -0.00021 -0.00096 -0.00014 0.00122 0.00000 91 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 92 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 93 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 94 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 95 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00002 0.00006 0.00002 0.00000 0.00000 98 2S 0.00017 0.00120 0.00023 0.00028 0.00000 99 11 H 1S 0.00015 0.00000 0.00033 0.00000 0.00000 100 2S 0.00219 0.00018 0.00392 -0.00004 0.00000 101 12 H 1S -0.00450 -0.00158 -0.00036 -0.00043 -0.00001 102 2S -0.01535 -0.00582 -0.00203 -0.00017 -0.00026 103 13 C 1S 0.00001 0.00000 0.00001 0.00001 0.00000 104 2S -0.00036 0.00006 -0.00018 -0.00042 0.00000 105 2PX -0.00014 0.00004 -0.00033 -0.00003 0.00000 106 2PY -0.00023 -0.00038 0.00008 0.00010 0.00000 107 2PZ -0.00137 -0.00006 -0.00076 -0.00117 0.00000 108 3S -0.00468 -0.00148 -0.00260 -0.00055 -0.00002 109 3PX -0.00064 0.00000 -0.00082 0.00000 -0.00001 110 3PY -0.00149 -0.00158 0.00001 0.00079 -0.00003 111 3PZ -0.00522 -0.00027 -0.00249 -0.00211 0.00001 112 4XX 0.00004 0.00001 0.00003 0.00004 0.00000 113 4YY 0.00001 0.00001 0.00003 -0.00005 0.00000 114 4ZZ -0.00005 -0.00002 -0.00009 0.00001 0.00000 115 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 116 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 117 4YZ 0.00001 0.00000 0.00001 0.00003 0.00000 118 14 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 119 2S 0.00036 0.00036 0.00040 -0.00010 0.00000 120 15 H 1S 0.00004 0.00000 -0.00002 0.00010 0.00000 121 2S 0.00052 -0.00015 -0.00030 0.00142 0.00000 122 16 C 1S 0.00002 0.00001 0.00000 0.00012 0.00000 123 2S -0.00042 0.00002 -0.00003 -0.00177 0.00000 124 2PX -0.00083 0.00015 -0.00008 -0.00219 0.00000 125 2PY -0.00002 -0.00002 0.00019 0.00001 0.00000 126 2PZ -0.00011 -0.00079 -0.00014 0.00070 0.00001 127 3S 0.00248 0.00384 -0.00018 -0.00950 0.00010 128 3PX -0.00096 0.00004 -0.00014 -0.00300 0.00000 129 3PY 0.00009 -0.00003 0.00105 0.00013 0.00000 130 3PZ 0.00151 -0.00198 -0.00016 0.00127 0.00004 131 4XX 0.00006 -0.00008 0.00001 0.00026 0.00000 132 4YY -0.00007 -0.00007 0.00000 -0.00002 0.00000 133 4ZZ 0.00005 0.00033 -0.00001 -0.00022 0.00000 134 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 135 4XZ 0.00006 -0.00006 0.00001 0.00029 0.00000 136 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 137 17 H 1S 0.00005 -0.00005 0.00005 0.00015 0.00000 138 2S 0.00079 -0.00100 0.00047 0.00247 -0.00001 139 18 H 1S -0.00011 0.00013 -0.00002 -0.00096 0.00000 140 2S -0.00081 0.00059 -0.00011 -0.00406 0.00002 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 0.00001 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 0.00006 0.00001 0.00000 0.00000 147 3PX 0.00004 0.00032 0.00005 -0.00003 0.00000 148 3PY 0.00001 0.00002 0.00000 0.00001 0.00000 149 3PZ 0.00000 -0.00004 0.00000 -0.00001 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 O 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 0.00000 0.00000 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 0.00024 0.00001 -0.00003 0.00000 162 3PX 0.00008 0.00030 0.00004 0.00002 0.00000 163 3PY -0.00002 -0.00003 0.00001 0.00000 0.00000 164 3PZ -0.00003 -0.00005 0.00000 0.00003 0.00000 165 4XX 0.00000 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 -0.00004 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00003 0.00000 0.00001 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 -0.00005 0.00000 0.00001 0.00000 11 12 13 14 15 11 4YY 0.00114 12 4ZZ -0.00006 0.00089 13 4XY 0.00000 0.00000 0.00095 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 16 2 C 1S 0.00001 0.00000 -0.00008 -0.00009 -0.00007 17 2S -0.00046 0.00001 0.00083 0.00096 0.00068 18 2PX -0.00034 0.00041 0.00020 0.00031 0.00124 19 2PY -0.00027 0.00025 -0.00002 0.00105 -0.00001 20 2PZ -0.00033 -0.00055 0.00121 -0.00005 0.00005 21 3S -0.00076 -0.00044 0.00045 0.00026 0.00036 22 3PX 0.00008 0.00087 0.00000 -0.00001 0.00030 23 3PY -0.00056 -0.00013 0.00002 0.00009 0.00001 24 3PZ -0.00054 -0.00080 0.00025 0.00002 0.00004 25 4XX -0.00003 0.00002 0.00000 0.00000 -0.00007 26 4YY 0.00004 -0.00006 0.00000 -0.00010 0.00000 27 4ZZ -0.00005 0.00002 -0.00010 0.00001 -0.00002 28 4XY 0.00000 -0.00005 0.00001 0.00000 0.00001 29 4XZ -0.00005 0.00001 -0.00001 0.00003 0.00000 30 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00002 0.00000 0.00001 33 2PX 0.00001 0.00000 0.00000 0.00000 0.00005 34 2PY 0.00006 0.00000 0.00006 0.00000 0.00002 35 2PZ 0.00002 0.00000 0.00004 0.00000 0.00000 36 3S 0.00009 0.00005 0.00014 0.00000 0.00009 37 3PX -0.00006 -0.00002 0.00001 0.00000 0.00018 38 3PY 0.00012 0.00000 0.00014 0.00001 0.00006 39 3PZ 0.00006 0.00005 0.00012 0.00000 0.00002 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 47 2S 0.00362 -0.00047 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00201 0.00000 0.00000 49 2PY 0.00223 -0.00112 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00210 51 3S 0.00401 -0.00135 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00097 0.00000 0.00000 53 3PY 0.00113 -0.00110 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00084 55 4XX -0.00004 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00008 -0.00004 0.00000 0.00000 0.00000 57 4ZZ -0.00004 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00012 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00022 61 5 H 1S -0.00082 0.00160 0.00114 0.00172 0.00226 62 2S -0.00135 0.00254 0.00027 0.00030 0.00052 63 6 H 1S 0.00002 0.00000 0.00003 0.00000 0.00005 64 2S -0.00017 0.00014 0.00012 0.00000 0.00026 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00002 0.00000 0.00000 0.00000 0.00000 71 3PX -0.00007 -0.00009 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00001 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 88 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 89 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 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 -0.00001 0.00000 0.00000 101 12 H 1S 0.00009 -0.00001 0.00004 -0.00001 0.00002 102 2S 0.00097 -0.00025 0.00009 -0.00008 0.00008 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00003 0.00003 0.00000 -0.00001 -0.00004 109 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 110 3PY 0.00004 -0.00002 0.00000 -0.00002 0.00001 111 3PZ -0.00002 0.00003 -0.00003 0.00000 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00001 0.00000 124 2PX 0.00000 0.00002 0.00000 0.00001 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00006 0.00000 0.00005 0.00000 127 3S -0.00012 0.00019 0.00000 0.00008 -0.00001 128 3PX -0.00003 0.00015 0.00000 0.00001 0.00000 129 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 130 3PZ -0.00015 0.00050 -0.00001 0.00018 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00004 0.00000 -0.00001 -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 0.00000 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 C 1S 2.05499 17 2S -0.01344 0.32633 18 2PX 0.00000 0.00000 0.35439 19 2PY 0.00000 0.00000 0.00000 0.41151 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38399 21 3S -0.03645 0.23613 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11188 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07408 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09697 25 4XX -0.00090 -0.00921 0.00000 0.00000 0.00000 26 4YY -0.00145 0.00112 0.00000 0.00000 0.00000 27 4ZZ -0.00111 -0.00519 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00007 0.00000 -0.00020 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S 0.00007 -0.00089 0.00000 -0.00117 0.00000 37 3PX 0.00000 0.00000 -0.00148 0.00000 0.00000 38 3PY 0.00011 -0.00067 0.00000 0.00120 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 -0.00011 -0.00024 -0.00005 48 2PX 0.00000 -0.00001 0.00001 -0.00002 -0.00006 49 2PY 0.00000 -0.00030 -0.00025 -0.00053 -0.00010 50 2PZ 0.00000 -0.00005 -0.00008 -0.00005 0.00000 51 3S -0.00002 -0.00118 0.00136 -0.00557 0.00025 52 3PX -0.00006 0.00040 -0.00041 -0.00006 -0.00025 53 3PY 0.00010 -0.00274 0.00143 -0.00579 -0.00045 54 3PZ -0.00004 -0.00007 0.00025 0.00006 -0.00044 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00001 0.00006 0.00002 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00002 0.00000 0.00006 0.00004 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00005 0.00002 0.00000 61 5 H 1S 0.00000 -0.00020 -0.00035 0.00000 -0.00037 62 2S 0.00026 -0.00342 -0.00577 0.00001 -0.00550 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00013 0.00023 0.00019 0.00011 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00008 0.00013 0.00001 0.00005 67 2PX 0.00000 0.00003 0.00204 0.00028 0.00071 68 2PY 0.00000 -0.00002 0.00020 -0.00001 0.00004 69 2PZ 0.00000 0.00007 0.00111 0.00010 0.00022 70 3S 0.00016 -0.00065 0.00234 0.00090 -0.00066 71 3PX 0.00003 -0.00040 0.00812 0.00149 0.00512 72 3PY 0.00000 -0.00033 0.00105 0.00026 0.00060 73 3PZ 0.00004 0.00025 0.00632 0.00056 0.00003 74 4XX 0.00000 0.00003 0.00012 0.00002 0.00006 75 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 77 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 78 4XZ 0.00000 0.00002 0.00007 0.00001 0.00001 79 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 80 8 H 1S 0.00000 -0.00002 -0.00005 0.00000 -0.00004 81 2S 0.00003 -0.00065 -0.00108 0.00000 -0.00122 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 -0.00020 -0.00015 -0.00051 0.00013 88 3PX 0.00001 -0.00047 -0.00029 -0.00024 -0.00025 89 3PY -0.00001 0.00003 -0.00009 -0.00035 0.00017 90 3PZ 0.00000 -0.00022 -0.00033 -0.00015 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00002 0.00003 0.00003 0.00003 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00002 0.00000 0.00006 0.00000 101 12 H 1S -0.00196 0.03098 0.00105 0.09692 0.00069 102 2S -0.00121 0.01237 0.00024 0.06457 0.00048 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00002 0.00000 -0.00008 -0.00005 105 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2PY 0.00000 -0.00011 0.00000 -0.00027 -0.00017 107 2PZ 0.00000 -0.00004 0.00000 -0.00004 -0.00006 108 3S 0.00000 -0.00058 -0.00039 -0.00336 0.00006 109 3PX 0.00000 -0.00008 0.00020 -0.00018 0.00002 110 3PY 0.00009 -0.00203 -0.00020 -0.00450 -0.00131 111 3PZ 0.00000 -0.00047 -0.00018 -0.00023 -0.00028 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 114 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00001 0.00000 0.00003 0.00002 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00009 0.00011 0.00015 0.00006 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00006 0.00001 0.00010 0.00023 122 16 C 1S 0.00000 -0.00019 -0.00012 -0.00024 -0.00095 123 2S -0.00020 0.00510 0.00225 0.00424 0.01884 124 2PX -0.00009 0.00177 0.00002 0.00094 0.00648 125 2PY -0.00019 0.00372 0.00070 -0.00061 0.01258 126 2PZ -0.00117 0.02397 0.00790 0.01391 0.04482 127 3S 0.00013 0.00692 0.00564 0.00982 0.01743 128 3PX -0.00008 0.00179 0.00000 0.00068 0.00365 129 3PY -0.00024 0.00226 0.00058 0.00034 0.00760 130 3PZ -0.00127 0.01980 0.00425 0.00822 0.01548 131 4XX 0.00000 -0.00030 0.00003 -0.00007 -0.00038 132 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00029 133 4ZZ -0.00007 0.00165 0.00057 0.00108 0.00023 134 4XY 0.00000 0.00007 0.00004 0.00000 0.00021 135 4XZ -0.00002 0.00039 0.00047 0.00020 0.00058 136 4YZ -0.00005 0.00083 0.00023 0.00005 0.00129 137 17 H 1S 0.00000 -0.00015 -0.00026 0.00000 -0.00029 138 2S 0.00020 -0.00288 -0.00585 -0.00011 -0.00246 139 18 H 1S 0.00000 -0.00019 0.00001 -0.00001 -0.00045 140 2S 0.00018 -0.00332 -0.00013 -0.00012 -0.00666 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 O 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 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 -0.00009 0.00000 0.00001 162 3PX 0.00000 -0.00011 -0.00099 -0.00002 -0.00003 163 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 164 3PZ 0.00000 -0.00001 -0.00009 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 0.00003 0.00000 -0.00001 21 22 23 24 25 21 3S 0.30063 22 3PX 0.00000 0.12487 23 3PY 0.00000 0.00000 0.05321 24 3PZ 0.00000 0.00000 0.00000 0.09659 25 4XX -0.00711 0.00000 0.00000 0.00000 0.00149 26 4YY 0.00243 0.00000 0.00000 0.00000 -0.00017 27 4ZZ -0.00427 0.00000 0.00000 0.00000 0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00007 0.00000 0.00011 0.00000 0.00000 32 2S -0.00089 0.00000 -0.00067 0.00000 0.00000 33 2PX 0.00000 -0.00148 0.00000 0.00000 0.00000 34 2PY -0.00117 0.00000 0.00120 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 36 3S -0.00468 0.00000 -0.00138 0.00000 0.00001 37 3PX 0.00000 -0.00748 0.00000 0.00000 0.00000 38 3PY -0.00138 0.00000 0.00481 0.00000 -0.00001 39 3PZ 0.00000 0.00000 0.00000 -0.00447 0.00000 40 4XX 0.00001 0.00000 -0.00001 0.00000 0.00000 41 4YY 0.00002 0.00000 -0.00005 0.00000 0.00000 42 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 46 4 C 1S 0.00004 0.00004 0.00006 0.00003 0.00000 47 2S -0.00122 -0.00090 -0.00155 -0.00048 0.00000 48 2PX -0.00102 -0.00004 -0.00010 -0.00104 -0.00001 49 2PY -0.00147 -0.00124 0.00064 -0.00151 -0.00001 50 2PZ -0.00108 -0.00095 -0.00066 -0.00021 0.00001 51 3S -0.00157 0.00466 -0.00670 -0.00143 -0.00002 52 3PX -0.00090 -0.00292 0.00027 -0.00242 -0.00013 53 3PY -0.00347 0.00394 -0.00164 -0.00328 -0.00004 54 3PZ -0.00043 -0.00051 -0.00011 -0.00241 0.00017 55 4XX 0.00000 0.00010 0.00004 -0.00007 0.00000 56 4YY 0.00009 -0.00006 0.00012 0.00006 0.00000 57 4ZZ 0.00005 -0.00002 0.00000 0.00005 0.00000 58 4XY 0.00014 0.00001 0.00014 0.00012 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00009 0.00018 0.00006 0.00002 0.00000 61 5 H 1S -0.00410 -0.00228 -0.00011 -0.00102 0.00002 62 2S -0.01509 -0.01064 -0.00027 -0.00394 0.00015 63 6 H 1S 0.00011 0.00012 0.00006 0.00007 0.00000 64 2S 0.00169 0.00167 0.00108 0.00063 0.00000 65 7 C 1S 0.00004 0.00004 -0.00002 -0.00005 0.00000 66 2S 0.00014 -0.00038 0.00039 0.00064 0.00003 67 2PX 0.00061 0.00776 0.00085 0.00475 0.00009 68 2PY 0.00007 0.00087 -0.00007 0.00059 0.00003 69 2PZ 0.00128 0.00549 0.00059 0.00007 0.00004 70 3S 0.00126 0.00244 0.00172 0.00107 0.00037 71 3PX 0.00341 0.01261 0.00220 0.01182 0.00046 72 3PY 0.00015 0.00214 -0.00001 0.00151 0.00013 73 3PZ 0.00207 0.01154 0.00088 -0.00216 0.00026 74 4XX 0.00056 0.00070 0.00021 0.00048 -0.00001 75 4YY -0.00011 -0.00015 -0.00003 -0.00009 0.00000 76 4ZZ -0.00023 -0.00026 -0.00012 -0.00012 0.00000 77 4XY -0.00001 0.00006 0.00004 0.00003 0.00000 78 4XZ 0.00006 0.00018 0.00002 0.00001 0.00000 79 4YZ 0.00000 0.00007 0.00001 0.00000 0.00000 80 8 H 1S -0.00059 -0.00157 0.00000 -0.00084 0.00000 81 2S -0.00382 -0.00490 -0.00003 -0.00395 0.00006 82 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 83 2S -0.00008 -0.00017 -0.00005 -0.00007 0.00000 84 2PX 0.00018 -0.00033 0.00062 0.00000 0.00000 85 2PY -0.00011 -0.00054 -0.00002 -0.00031 0.00000 86 2PZ 0.00003 -0.00033 0.00023 0.00000 0.00000 87 3S -0.00008 -0.00065 -0.00001 0.00038 0.00004 88 3PX 0.00010 -0.00161 0.00159 -0.00078 0.00010 89 3PY -0.00080 0.00022 -0.00060 -0.00008 -0.00008 90 3PZ 0.00043 -0.00177 0.00093 -0.00006 0.00007 91 4XX 0.00001 -0.00002 0.00002 -0.00001 0.00000 92 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 93 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 94 4XY 0.00001 0.00007 0.00002 0.00004 0.00000 95 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 96 4YZ 0.00001 0.00005 0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00004 -0.00001 0.00002 0.00000 98 2S 0.00009 0.00051 -0.00013 0.00041 0.00000 99 11 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 100 2S 0.00020 0.00003 -0.00016 0.00001 0.00000 101 12 H 1S 0.04240 0.00025 0.04297 0.00017 -0.00103 102 2S 0.02340 -0.00063 0.04178 -0.00010 -0.00176 103 13 C 1S 0.00002 0.00001 0.00005 0.00001 0.00000 104 2S -0.00040 -0.00009 -0.00095 -0.00046 0.00000 105 2PX -0.00011 -0.00004 0.00000 0.00006 0.00000 106 2PY -0.00123 -0.00020 -0.00108 -0.00158 0.00000 107 2PZ 0.00017 -0.00019 0.00178 -0.00044 0.00000 108 3S -0.00142 -0.00184 -0.00547 0.00200 -0.00002 109 3PX -0.00033 0.00051 -0.00014 0.00022 0.00000 110 3PY -0.00425 -0.00083 -0.00385 -0.00215 -0.00003 111 3PZ 0.00049 -0.00062 0.00275 -0.00015 -0.00003 112 4XX 0.00001 0.00001 -0.00005 0.00000 0.00000 113 4YY 0.00002 0.00003 0.00004 -0.00010 0.00000 114 4ZZ -0.00002 -0.00004 0.00006 0.00006 0.00000 115 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 116 4XZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 117 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 118 14 H 1S 0.00004 0.00005 -0.00005 0.00002 0.00000 119 2S 0.00041 0.00089 -0.00025 -0.00010 0.00000 120 15 H 1S -0.00001 0.00000 -0.00011 0.00024 0.00000 121 2S 0.00004 0.00006 -0.00014 0.00192 0.00001 122 16 C 1S -0.00008 -0.00013 -0.00030 -0.00056 0.00000 123 2S 0.00439 0.00144 0.00327 0.01093 -0.00025 124 2PX 0.00232 0.00002 0.00013 0.00151 0.00003 125 2PY 0.00318 0.00032 -0.00170 0.00724 -0.00003 126 2PZ 0.02221 0.00379 0.00268 0.01200 -0.00056 127 3S 0.00013 0.00757 0.00649 -0.00033 -0.00076 128 3PX 0.00180 -0.00074 -0.00003 0.00122 -0.00020 129 3PY 0.00225 0.00009 -0.00189 0.00562 -0.00013 130 3PZ 0.01207 0.00263 0.00065 0.00190 -0.00046 131 4XX -0.00096 -0.00026 0.00001 0.00003 0.00002 132 4YY -0.00038 -0.00014 -0.00034 -0.00005 0.00000 133 4ZZ 0.00238 0.00065 0.00048 -0.00049 -0.00005 134 4XY 0.00004 0.00006 0.00001 0.00003 0.00000 135 4XZ 0.00013 0.00053 0.00001 0.00015 0.00000 136 4YZ 0.00035 0.00005 0.00023 0.00018 -0.00002 137 17 H 1S -0.00231 -0.00206 0.00009 0.00032 0.00003 138 2S -0.01153 -0.01242 -0.00013 0.00542 0.00057 139 18 H 1S -0.00122 -0.00012 0.00015 -0.00578 0.00000 140 2S -0.00380 -0.00091 0.00030 -0.01806 -0.00007 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 143 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00007 -0.00005 -0.00008 -0.00001 0.00000 147 3PX -0.00007 0.00013 -0.00022 0.00000 0.00000 148 3PY -0.00007 0.00009 -0.00003 0.00000 0.00000 149 3PZ -0.00001 0.00000 -0.00002 0.00002 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 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S 0.00004 0.00008 0.00001 -0.00002 0.00000 158 2PX -0.00039 -0.00078 -0.00007 -0.00008 0.00000 159 2PY -0.00002 0.00002 0.00001 0.00000 0.00000 160 2PZ -0.00005 -0.00006 -0.00001 0.00011 0.00000 161 3S 0.00004 0.00079 0.00005 -0.00007 -0.00001 162 3PX -0.00341 -0.00509 -0.00042 -0.00053 0.00003 163 3PY -0.00013 0.00011 0.00010 -0.00002 0.00000 164 3PZ -0.00044 -0.00047 -0.00005 0.00119 0.00000 165 4XX -0.00002 0.00010 0.00000 0.00001 0.00000 166 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 167 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00002 0.00001 0.00001 -0.00001 0.00000 174 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00009 0.00016 0.00004 -0.00002 0.00000 177 3PX 0.00002 -0.00008 -0.00005 -0.00002 0.00000 178 3PY -0.00005 -0.00006 0.00000 0.00000 0.00000 179 3PZ 0.00002 0.00004 0.00002 0.00010 0.00000 180 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00003 -0.00003 -0.00002 0.00000 0.00000 188 23 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 189 2S 0.00037 0.00025 0.00025 -0.00019 0.00000 26 27 28 29 30 26 4YY 0.00186 27 4ZZ -0.00024 0.00145 28 4XY 0.00000 0.00000 0.00042 29 4XZ 0.00000 0.00000 0.00000 0.00069 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 38 3PY -0.00005 0.00001 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00003 0.00000 0.00001 0.00000 0.00001 48 2PX 0.00001 0.00001 0.00000 0.00000 0.00001 49 2PY 0.00014 -0.00001 0.00006 -0.00001 0.00004 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 51 3S 0.00046 -0.00017 0.00008 -0.00002 0.00005 52 3PX 0.00005 0.00010 0.00000 -0.00001 0.00005 53 3PY 0.00070 -0.00027 0.00010 -0.00001 0.00006 54 3PZ -0.00004 -0.00007 0.00004 0.00001 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00001 0.00006 0.00000 0.00005 0.00000 62 2S -0.00035 0.00070 -0.00002 0.00009 -0.00002 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00003 0.00009 0.00001 68 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 69 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 70 3S -0.00017 -0.00001 0.00003 0.00009 0.00000 71 3PX -0.00022 0.00002 0.00005 0.00022 0.00004 72 3PY 0.00000 -0.00004 0.00000 0.00006 0.00000 73 3PZ -0.00007 -0.00001 0.00005 0.00001 0.00000 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 -0.00002 0.00003 0.00000 0.00002 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00002 -0.00002 0.00000 0.00001 0.00000 88 3PX -0.00002 -0.00004 0.00002 0.00001 0.00000 89 3PY 0.00003 0.00001 0.00000 -0.00001 0.00000 90 3PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 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 0.00000 0.00000 101 12 H 1S 0.00754 -0.00119 0.00009 0.00001 0.00008 102 2S 0.00684 -0.00308 0.00002 0.00000 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00000 0.00000 0.00000 0.00001 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00005 -0.00001 0.00000 0.00000 0.00005 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00026 -0.00011 0.00001 0.00000 0.00006 109 3PX 0.00001 0.00000 0.00000 -0.00001 0.00000 110 3PY 0.00058 -0.00029 0.00001 -0.00001 0.00017 111 3PZ 0.00000 0.00001 0.00000 0.00000 0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00001 0.00001 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 122 16 C 1S 0.00001 -0.00008 0.00000 -0.00002 -0.00004 123 2S -0.00028 0.00173 0.00008 0.00027 0.00071 124 2PX -0.00004 0.00057 0.00002 0.00055 0.00018 125 2PY -0.00005 0.00113 0.00000 0.00016 0.00007 126 2PZ -0.00047 -0.00015 0.00023 0.00036 0.00127 127 3S -0.00147 0.00324 0.00007 0.00015 0.00038 128 3PX -0.00007 0.00038 0.00002 0.00045 0.00004 129 3PY -0.00035 0.00081 0.00000 0.00003 0.00015 130 3PZ -0.00095 0.00011 0.00007 0.00003 0.00018 131 4XX -0.00001 0.00000 0.00000 0.00000 -0.00003 132 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 133 4ZZ -0.00006 0.00007 0.00000 -0.00001 -0.00002 134 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 135 4XZ -0.00001 -0.00007 0.00001 -0.00005 0.00001 136 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 138 2S -0.00014 -0.00023 -0.00001 0.00030 -0.00002 139 18 H 1S 0.00000 0.00014 0.00000 0.00002 0.00000 140 2S -0.00012 0.00070 0.00000 0.00008 -0.00003 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 31 32 33 34 35 31 3 C 1S 2.05499 32 2S -0.01344 0.32633 33 2PX 0.00000 0.00000 0.35439 34 2PY 0.00000 0.00000 0.00000 0.41151 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38399 36 3S -0.03645 0.23612 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11188 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07408 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09697 40 4XX -0.00090 -0.00921 0.00000 0.00000 0.00000 41 4YY -0.00145 0.00112 0.00000 0.00000 0.00000 42 4ZZ -0.00111 -0.00519 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00054 -0.00132 -0.00067 -0.00092 47 2S -0.00058 0.01134 0.02021 0.00937 0.01358 48 2PX -0.00143 0.02093 -0.00057 0.01826 0.03416 49 2PY -0.00062 0.00936 0.01792 -0.00036 0.00933 50 2PZ -0.00090 0.01262 0.03914 0.00746 0.00059 51 3S 0.00070 0.00574 0.00749 0.01238 0.00721 52 3PX -0.00061 0.01223 0.00366 0.00805 0.01436 53 3PY -0.00036 0.00249 0.01210 0.00131 0.00369 54 3PZ 0.00035 0.00196 0.01594 0.00065 0.00349 55 4XX -0.00003 0.00050 -0.00076 0.00066 0.00099 56 4YY 0.00001 -0.00046 -0.00034 -0.00027 -0.00033 57 4ZZ 0.00000 0.00001 0.00041 0.00025 -0.00055 58 4XY -0.00008 0.00083 0.00020 -0.00002 0.00121 59 4XZ -0.00009 0.00096 0.00031 0.00105 -0.00005 60 4YZ -0.00007 0.00068 0.00124 -0.00001 0.00005 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00013 0.00023 0.00019 0.00011 63 6 H 1S 0.00000 -0.00020 -0.00035 0.00000 -0.00037 64 2S 0.00026 -0.00342 -0.00577 0.00001 -0.00550 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 -0.00020 -0.00015 -0.00051 0.00013 71 3PX 0.00001 -0.00046 -0.00029 -0.00024 -0.00025 72 3PY -0.00001 0.00003 -0.00009 -0.00035 0.00017 73 3PZ 0.00000 -0.00022 -0.00033 -0.00015 0.00000 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 0.00002 0.00003 0.00003 0.00003 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00008 0.00013 0.00001 0.00005 84 2PX 0.00000 0.00003 0.00204 0.00028 0.00071 85 2PY 0.00000 -0.00002 0.00020 -0.00001 0.00004 86 2PZ 0.00000 0.00007 0.00111 0.00010 0.00022 87 3S 0.00016 -0.00065 0.00234 0.00090 -0.00066 88 3PX 0.00003 -0.00040 0.00812 0.00149 0.00512 89 3PY 0.00000 -0.00033 0.00105 0.00026 0.00060 90 3PZ 0.00004 0.00025 0.00632 0.00056 0.00003 91 4XX 0.00000 0.00003 0.00012 0.00002 0.00006 92 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4ZZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 94 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 95 4XZ 0.00000 0.00002 0.00007 0.00001 0.00001 96 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 97 10 H 1S 0.00000 -0.00002 -0.00005 0.00000 -0.00004 98 2S 0.00003 -0.00065 -0.00108 0.00000 -0.00122 99 11 H 1S -0.00196 0.03098 0.00105 0.09692 0.00070 100 2S -0.00121 0.01237 0.00024 0.06456 0.00049 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00000 0.00006 0.00000 103 13 C 1S 0.00000 -0.00019 -0.00012 -0.00024 -0.00095 104 2S -0.00020 0.00510 0.00225 0.00423 0.01884 105 2PX -0.00009 0.00177 0.00002 0.00094 0.00649 106 2PY -0.00019 0.00371 0.00070 -0.00061 0.01257 107 2PZ -0.00117 0.02397 0.00790 0.01389 0.04482 108 3S 0.00013 0.00692 0.00564 0.00981 0.01743 109 3PX -0.00008 0.00180 -0.00001 0.00069 0.00365 110 3PY -0.00024 0.00226 0.00058 0.00034 0.00759 111 3PZ -0.00127 0.01980 0.00425 0.00821 0.01549 112 4XX 0.00000 -0.00030 0.00003 -0.00007 -0.00038 113 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00029 114 4ZZ -0.00007 0.00165 0.00057 0.00108 0.00023 115 4XY 0.00000 0.00007 0.00004 0.00000 0.00021 116 4XZ -0.00002 0.00039 0.00047 0.00020 0.00058 117 4YZ -0.00005 0.00082 0.00023 0.00005 0.00129 118 14 H 1S 0.00000 -0.00015 -0.00026 0.00000 -0.00029 119 2S 0.00020 -0.00288 -0.00585 -0.00011 -0.00246 120 15 H 1S 0.00000 -0.00019 0.00001 -0.00001 -0.00045 121 2S 0.00018 -0.00332 -0.00013 -0.00012 -0.00666 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00002 0.00000 -0.00008 -0.00005 124 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 125 2PY 0.00000 -0.00011 0.00000 -0.00027 -0.00017 126 2PZ 0.00000 -0.00004 0.00000 -0.00004 -0.00006 127 3S 0.00000 -0.00058 -0.00039 -0.00336 0.00006 128 3PX 0.00000 -0.00008 0.00020 -0.00018 0.00002 129 3PY 0.00009 -0.00203 -0.00020 -0.00450 -0.00131 130 3PZ 0.00000 -0.00047 -0.00018 -0.00024 -0.00028 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 133 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00001 0.00000 0.00003 0.00002 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00009 0.00011 0.00015 0.00006 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00006 0.00001 0.00010 0.00023 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 0.00003 0.00000 -0.00001 36 37 38 39 40 36 3S 0.30060 37 3PX 0.00000 0.12487 38 3PY 0.00000 0.00000 0.05321 39 3PZ 0.00000 0.00000 0.00000 0.09658 40 4XX -0.00711 0.00000 0.00000 0.00000 0.00149 41 4YY 0.00243 0.00000 0.00000 0.00000 -0.00017 42 4ZZ -0.00427 0.00000 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00055 -0.00102 -0.00059 -0.00032 -0.00004 47 2S 0.01143 0.01276 0.00676 0.00386 0.00057 48 2PX 0.02145 0.00242 0.00702 0.01528 -0.00099 49 2PY 0.00591 0.00817 -0.00073 0.00376 0.00080 50 2PZ 0.01306 0.02060 0.00274 0.00259 0.00133 51 3S -0.01474 -0.00312 0.00540 0.00232 0.00123 52 3PX 0.01146 0.01823 0.00359 0.01266 -0.00161 53 3PY 0.00031 0.01058 0.00090 -0.00004 0.00080 54 3PZ 0.00070 0.01516 -0.00047 0.01140 0.00174 55 4XX 0.00113 -0.00122 0.00038 0.00142 -0.00002 56 4YY -0.00076 0.00008 -0.00056 -0.00054 -0.00003 57 4ZZ -0.00044 0.00087 -0.00013 -0.00080 0.00002 58 4XY 0.00045 0.00000 0.00002 0.00025 0.00000 59 4XZ 0.00026 -0.00001 0.00009 0.00002 0.00000 60 4YZ 0.00036 0.00030 0.00001 0.00004 -0.00007 61 5 H 1S 0.00011 0.00012 0.00006 0.00007 0.00000 62 2S 0.00169 0.00167 0.00108 0.00063 0.00000 63 6 H 1S -0.00410 -0.00228 -0.00011 -0.00102 0.00002 64 2S -0.01509 -0.01064 -0.00027 -0.00393 0.00015 65 7 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S -0.00008 -0.00017 -0.00005 -0.00007 0.00000 67 2PX 0.00018 -0.00033 0.00062 0.00000 0.00000 68 2PY -0.00011 -0.00054 -0.00002 -0.00031 0.00000 69 2PZ 0.00003 -0.00033 0.00023 0.00000 0.00000 70 3S -0.00008 -0.00065 -0.00001 0.00038 0.00004 71 3PX 0.00010 -0.00161 0.00159 -0.00078 0.00010 72 3PY -0.00080 0.00022 -0.00060 -0.00008 -0.00008 73 3PZ 0.00043 -0.00177 0.00093 -0.00006 0.00007 74 4XX 0.00001 -0.00002 0.00002 -0.00001 0.00000 75 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 76 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 77 4XY 0.00001 0.00007 0.00002 0.00004 0.00000 78 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 79 4YZ 0.00001 0.00005 0.00001 0.00000 0.00000 80 8 H 1S 0.00000 0.00004 -0.00001 0.00002 0.00000 81 2S 0.00009 0.00051 -0.00013 0.00041 0.00000 82 9 C 1S 0.00004 0.00004 -0.00002 -0.00005 0.00000 83 2S 0.00014 -0.00038 0.00039 0.00064 0.00003 84 2PX 0.00061 0.00776 0.00085 0.00475 0.00009 85 2PY 0.00007 0.00087 -0.00007 0.00059 0.00003 86 2PZ 0.00128 0.00549 0.00059 0.00007 0.00004 87 3S 0.00126 0.00244 0.00172 0.00107 0.00037 88 3PX 0.00341 0.01261 0.00220 0.01182 0.00046 89 3PY 0.00015 0.00214 -0.00001 0.00151 0.00013 90 3PZ 0.00207 0.01154 0.00088 -0.00216 0.00026 91 4XX 0.00056 0.00070 0.00021 0.00048 -0.00001 92 4YY -0.00011 -0.00015 -0.00003 -0.00009 0.00000 93 4ZZ -0.00023 -0.00026 -0.00012 -0.00012 0.00000 94 4XY -0.00001 0.00006 0.00004 0.00003 0.00000 95 4XZ 0.00006 0.00018 0.00002 0.00001 0.00000 96 4YZ 0.00000 0.00007 0.00001 0.00000 0.00000 97 10 H 1S -0.00059 -0.00157 0.00000 -0.00084 0.00000 98 2S -0.00382 -0.00490 -0.00003 -0.00395 0.00006 99 11 H 1S 0.04240 0.00025 0.04296 0.00017 -0.00103 100 2S 0.02340 -0.00063 0.04178 -0.00010 -0.00176 101 12 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 102 2S 0.00020 0.00003 -0.00016 0.00001 0.00000 103 13 C 1S -0.00008 -0.00013 -0.00030 -0.00056 0.00000 104 2S 0.00439 0.00144 0.00327 0.01093 -0.00025 105 2PX 0.00233 0.00002 0.00013 0.00152 0.00003 106 2PY 0.00318 0.00032 -0.00170 0.00723 -0.00003 107 2PZ 0.02221 0.00380 0.00268 0.01200 -0.00056 108 3S 0.00013 0.00758 0.00649 -0.00033 -0.00076 109 3PX 0.00180 -0.00075 -0.00003 0.00123 -0.00020 110 3PY 0.00225 0.00009 -0.00189 0.00562 -0.00013 111 3PZ 0.01207 0.00263 0.00065 0.00190 -0.00046 112 4XX -0.00096 -0.00026 0.00001 0.00004 0.00002 113 4YY -0.00038 -0.00014 -0.00034 -0.00005 0.00000 114 4ZZ 0.00238 0.00065 0.00048 -0.00049 -0.00005 115 4XY 0.00004 0.00005 0.00001 0.00003 0.00000 116 4XZ 0.00013 0.00053 0.00001 0.00015 0.00000 117 4YZ 0.00035 0.00005 0.00023 0.00018 -0.00002 118 14 H 1S -0.00231 -0.00206 0.00009 0.00032 0.00003 119 2S -0.01153 -0.01243 -0.00013 0.00542 0.00057 120 15 H 1S -0.00122 -0.00012 0.00015 -0.00578 0.00000 121 2S -0.00380 -0.00091 0.00030 -0.01806 -0.00007 122 16 C 1S 0.00002 0.00001 0.00005 0.00001 0.00000 123 2S -0.00040 -0.00009 -0.00095 -0.00046 0.00000 124 2PX -0.00011 -0.00004 0.00000 0.00005 0.00000 125 2PY -0.00123 -0.00020 -0.00108 -0.00158 0.00000 126 2PZ 0.00017 -0.00019 0.00178 -0.00044 0.00000 127 3S -0.00142 -0.00184 -0.00547 0.00200 -0.00002 128 3PX -0.00033 0.00051 -0.00015 0.00022 0.00000 129 3PY -0.00425 -0.00083 -0.00385 -0.00215 -0.00003 130 3PZ 0.00049 -0.00062 0.00275 -0.00015 -0.00003 131 4XX 0.00001 0.00001 -0.00005 0.00000 0.00000 132 4YY 0.00002 0.00003 0.00004 -0.00010 0.00000 133 4ZZ -0.00002 -0.00004 0.00006 0.00006 0.00000 134 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 135 4XZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 136 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 137 17 H 1S 0.00004 0.00005 -0.00005 0.00002 0.00000 138 2S 0.00041 0.00088 -0.00025 -0.00009 0.00000 139 18 H 1S -0.00001 0.00000 -0.00011 0.00024 0.00000 140 2S 0.00004 0.00006 -0.00014 0.00192 0.00001 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 158 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00007 -0.00005 -0.00008 -0.00001 0.00000 162 3PX -0.00007 0.00013 -0.00022 0.00000 0.00000 163 3PY -0.00007 0.00009 -0.00003 0.00000 0.00000 164 3PZ -0.00001 0.00000 -0.00002 0.00002 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00002 0.00001 0.00001 -0.00001 0.00000 174 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00009 0.00016 0.00004 -0.00002 0.00000 177 3PX 0.00002 -0.00008 -0.00005 -0.00002 0.00000 178 3PY -0.00005 -0.00006 0.00000 0.00000 0.00000 179 3PZ 0.00002 0.00004 0.00002 0.00010 0.00000 180 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00003 -0.00003 -0.00002 0.00000 0.00000 188 23 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 189 2S 0.00037 0.00025 0.00025 -0.00019 0.00000 41 42 43 44 45 41 4YY 0.00186 42 4ZZ -0.00024 0.00145 43 4XY 0.00000 0.00000 0.00042 44 4XZ 0.00000 0.00000 0.00000 0.00069 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 46 4 C 1S 0.00002 0.00000 -0.00008 -0.00011 -0.00006 47 2S -0.00045 -0.00019 0.00083 0.00116 0.00065 48 2PX -0.00024 0.00034 0.00030 0.00034 0.00116 49 2PY -0.00025 0.00013 -0.00003 0.00095 -0.00001 50 2PZ -0.00019 -0.00071 0.00116 0.00003 0.00009 51 3S -0.00158 0.00062 0.00021 0.00039 0.00020 52 3PX -0.00022 0.00152 0.00001 -0.00002 0.00018 53 3PY -0.00043 -0.00031 0.00000 0.00016 -0.00002 54 3PZ -0.00022 -0.00113 0.00013 0.00002 0.00003 55 4XX -0.00004 0.00005 -0.00003 -0.00001 0.00000 56 4YY 0.00004 -0.00005 0.00000 -0.00005 0.00000 57 4ZZ -0.00006 0.00002 -0.00005 0.00001 -0.00002 58 4XY 0.00000 -0.00010 0.00001 -0.00001 0.00000 59 4XZ -0.00010 0.00001 0.00000 0.00003 0.00000 60 4YZ 0.00000 -0.00002 0.00001 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00006 0.00000 0.00005 0.00000 64 2S -0.00035 0.00070 -0.00002 0.00009 -0.00002 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00002 -0.00002 0.00000 0.00001 0.00000 71 3PX -0.00002 -0.00004 0.00002 0.00001 0.00000 72 3PY 0.00003 0.00001 0.00000 -0.00001 0.00000 73 3PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00002 0.00000 84 2PX -0.00001 0.00000 0.00003 0.00009 0.00001 85 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 86 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 87 3S -0.00017 -0.00001 0.00003 0.00009 0.00000 88 3PX -0.00022 0.00002 0.00005 0.00022 0.00004 89 3PY 0.00000 -0.00004 0.00000 0.00006 0.00000 90 3PZ -0.00007 -0.00001 0.00005 0.00001 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00002 0.00003 0.00000 0.00002 0.00000 99 11 H 1S 0.00754 -0.00119 0.00009 0.00001 0.00008 100 2S 0.00684 -0.00308 0.00002 0.00000 0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S 0.00001 -0.00008 0.00000 -0.00002 -0.00004 104 2S -0.00028 0.00173 0.00008 0.00027 0.00071 105 2PX -0.00004 0.00057 0.00002 0.00055 0.00018 106 2PY -0.00005 0.00113 0.00000 0.00016 0.00007 107 2PZ -0.00047 -0.00015 0.00023 0.00037 0.00127 108 3S -0.00147 0.00324 0.00007 0.00015 0.00037 109 3PX -0.00007 0.00038 0.00002 0.00045 0.00004 110 3PY -0.00035 0.00081 0.00000 0.00003 0.00015 111 3PZ -0.00095 0.00011 0.00007 0.00003 0.00018 112 4XX -0.00001 0.00000 0.00000 0.00000 -0.00003 113 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 114 4ZZ -0.00006 0.00007 0.00000 -0.00001 -0.00002 115 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 116 4XZ -0.00001 -0.00007 0.00001 -0.00005 0.00001 117 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 119 2S -0.00014 -0.00023 -0.00001 0.00030 -0.00002 120 15 H 1S 0.00000 0.00014 0.00000 0.00002 0.00000 121 2S -0.00012 0.00070 0.00000 0.00008 -0.00003 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00000 0.00000 0.00001 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00005 -0.00001 0.00000 0.00000 0.00005 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00026 -0.00011 0.00001 0.00000 0.00006 128 3PX 0.00001 0.00000 0.00000 -0.00001 0.00000 129 3PY 0.00058 -0.00029 0.00001 -0.00001 0.00017 130 3PZ 0.00000 0.00001 0.00000 0.00000 0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00001 0.00001 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 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 0.00000 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 46 47 48 49 50 46 4 C 1S 2.05271 47 2S -0.01361 0.32496 48 2PX 0.00000 0.00000 0.36897 49 2PY 0.00000 0.00000 0.00000 0.41335 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39022 51 3S -0.02960 0.20116 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10335 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07886 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09568 55 4XX -0.00113 -0.00672 0.00000 0.00000 0.00000 56 4YY -0.00134 -0.00219 0.00000 0.00000 0.00000 57 4ZZ -0.00127 -0.00380 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00017 -0.00007 -0.00057 -0.00007 62 2S 0.00019 -0.00265 -0.00091 -0.00840 -0.00152 63 6 H 1S -0.00198 0.03084 0.02437 0.02405 0.04947 64 2S -0.00120 0.01190 0.01602 0.01555 0.03424 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 -0.00005 -0.00055 -0.00007 -0.00003 71 3PX 0.00000 -0.00017 -0.00188 -0.00021 -0.00012 72 3PY 0.00000 -0.00002 0.00051 0.00001 0.00004 73 3PZ 0.00000 0.00000 -0.00014 -0.00002 0.00020 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 0.00011 0.00000 0.00003 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 84 2PX 0.00000 -0.00002 -0.00008 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00001 -0.00022 -0.00141 0.00000 -0.00006 88 3PX 0.00004 -0.00065 -0.00046 0.00000 0.00001 89 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 90 3PZ 0.00000 -0.00006 -0.00019 0.00000 -0.00011 91 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 98 2S 0.00000 -0.00003 -0.00048 0.00002 -0.00005 99 11 H 1S 0.00000 -0.00019 -0.00019 -0.00047 -0.00007 100 2S 0.00019 -0.00267 -0.00255 -0.00651 -0.00039 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00003 0.00051 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00004 -0.00005 0.00000 -0.00015 105 2PX 0.00000 -0.00007 0.00000 0.00000 -0.00022 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00017 -0.00033 0.00000 -0.00022 108 3S 0.00004 -0.00076 0.00005 0.00002 -0.00378 109 3PX 0.00004 -0.00064 0.00002 -0.00002 -0.00115 110 3PY 0.00000 0.00004 0.00002 0.00013 0.00009 111 3PZ 0.00012 -0.00216 -0.00313 0.00004 -0.00217 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00004 0.00000 -0.00001 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00001 -0.00001 0.00000 0.00008 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00015 -0.00001 0.00002 0.00041 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 121 2S 0.00000 -0.00006 0.00013 0.00000 -0.00054 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 126 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00002 127 3S 0.00002 -0.00039 -0.00025 -0.00036 -0.00016 128 3PX 0.00000 -0.00005 0.00000 -0.00003 -0.00005 129 3PY 0.00001 -0.00022 -0.00053 0.00010 0.00006 130 3PZ 0.00002 -0.00032 0.00017 -0.00075 -0.00016 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00001 0.00001 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 -0.00002 -0.00001 0.00010 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 0.00001 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 51 52 53 54 55 51 3S 0.25008 52 3PX 0.00000 0.11998 53 3PY 0.00000 0.00000 0.06236 54 3PZ 0.00000 0.00000 0.00000 0.09329 55 4XX -0.00354 0.00000 0.00000 0.00000 0.00092 56 4YY -0.00196 0.00000 0.00000 0.00000 -0.00008 57 4ZZ -0.00155 0.00000 0.00000 0.00000 0.00007 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00417 0.00012 -0.00334 0.00019 0.00000 62 2S -0.01699 0.00059 -0.01421 -0.00033 0.00011 63 6 H 1S 0.04347 0.00828 0.01000 0.02191 -0.00039 64 2S 0.03825 0.00517 0.00740 0.02134 0.00026 65 7 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 66 2S 0.00003 -0.00038 -0.00004 -0.00003 0.00000 67 2PX -0.00037 -0.00238 -0.00037 -0.00012 0.00000 68 2PY 0.00000 0.00019 -0.00001 0.00002 0.00000 69 2PZ -0.00002 -0.00018 -0.00002 0.00015 0.00000 70 3S -0.00076 -0.00413 -0.00081 -0.00023 0.00000 71 3PX -0.00191 -0.00956 -0.00165 -0.00061 0.00000 72 3PY -0.00001 0.00282 0.00000 0.00017 0.00000 73 3PZ -0.00021 -0.00096 -0.00014 0.00122 0.00000 74 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 75 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 76 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 77 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 78 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00002 0.00006 0.00002 0.00000 0.00000 81 2S 0.00017 0.00120 0.00023 0.00028 0.00000 82 9 C 1S 0.00001 0.00006 0.00000 0.00000 0.00000 83 2S -0.00029 -0.00144 0.00000 -0.00004 0.00000 84 2PX 0.00030 -0.00169 0.00000 -0.00016 0.00001 85 2PY 0.00000 -0.00001 -0.00003 0.00000 0.00000 86 2PZ -0.00001 -0.00008 0.00000 0.00001 0.00000 87 3S -0.00022 -0.00786 0.00001 -0.00039 0.00005 88 3PX 0.00035 -0.00257 0.00001 -0.00020 0.00034 89 3PY 0.00000 -0.00002 -0.00005 0.00000 0.00000 90 3PZ 0.00006 -0.00044 0.00000 0.00051 0.00003 91 4XX -0.00004 0.00027 0.00000 0.00003 0.00000 92 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 93 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 95 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00008 -0.00081 0.00003 -0.00026 0.00000 98 2S -0.00017 -0.00194 0.00021 -0.00063 -0.00004 99 11 H 1S -0.00450 -0.00158 -0.00036 -0.00043 -0.00001 100 2S -0.01535 -0.00581 -0.00203 -0.00017 -0.00026 101 12 H 1S 0.00015 0.00000 0.00033 0.00000 0.00000 102 2S 0.00219 0.00018 0.00392 -0.00004 0.00000 103 13 C 1S 0.00002 0.00001 0.00000 0.00012 0.00000 104 2S -0.00042 0.00002 -0.00003 -0.00177 0.00000 105 2PX -0.00082 0.00015 -0.00008 -0.00219 0.00000 106 2PY -0.00002 -0.00002 0.00019 0.00001 0.00000 107 2PZ -0.00011 -0.00079 -0.00014 0.00070 0.00001 108 3S 0.00248 0.00384 -0.00019 -0.00950 0.00010 109 3PX -0.00096 0.00004 -0.00014 -0.00300 0.00000 110 3PY 0.00009 -0.00003 0.00105 0.00013 0.00000 111 3PZ 0.00150 -0.00198 -0.00016 0.00127 0.00004 112 4XX 0.00006 -0.00008 0.00001 0.00026 0.00000 113 4YY -0.00007 -0.00007 0.00000 -0.00002 0.00000 114 4ZZ 0.00005 0.00033 -0.00001 -0.00022 0.00000 115 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XZ 0.00006 -0.00006 0.00001 0.00029 0.00000 117 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 118 14 H 1S 0.00005 -0.00005 0.00005 0.00015 0.00000 119 2S 0.00079 -0.00100 0.00047 0.00247 -0.00001 120 15 H 1S -0.00011 0.00013 -0.00002 -0.00096 0.00000 121 2S -0.00081 0.00059 -0.00011 -0.00405 0.00002 122 16 C 1S 0.00001 0.00000 0.00001 0.00001 0.00000 123 2S -0.00036 0.00006 -0.00018 -0.00042 0.00000 124 2PX -0.00014 0.00004 -0.00033 -0.00003 0.00000 125 2PY -0.00023 -0.00038 0.00008 0.00010 0.00000 126 2PZ -0.00137 -0.00006 -0.00076 -0.00117 0.00000 127 3S -0.00468 -0.00148 -0.00260 -0.00055 -0.00002 128 3PX -0.00064 0.00000 -0.00082 0.00000 -0.00001 129 3PY -0.00149 -0.00158 0.00001 0.00079 -0.00003 130 3PZ -0.00522 -0.00028 -0.00249 -0.00211 0.00001 131 4XX 0.00004 0.00001 0.00003 0.00004 0.00000 132 4YY 0.00001 0.00001 0.00003 -0.00005 0.00000 133 4ZZ -0.00005 -0.00002 -0.00009 0.00001 0.00000 134 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 135 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 136 4YZ 0.00001 0.00000 0.00001 0.00003 0.00000 137 17 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 138 2S 0.00036 0.00036 0.00040 -0.00009 0.00000 139 18 H 1S 0.00004 0.00000 -0.00002 0.00010 0.00000 140 2S 0.00052 -0.00015 -0.00030 0.00142 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 0.00001 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 0.00024 0.00001 -0.00003 0.00000 147 3PX 0.00008 0.00030 0.00004 0.00002 0.00000 148 3PY -0.00002 -0.00003 0.00001 0.00000 0.00000 149 3PZ -0.00003 -0.00005 0.00000 0.00003 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 O 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 0.00000 0.00000 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 0.00002 0.00006 0.00001 0.00000 0.00000 162 3PX 0.00004 0.00032 0.00005 -0.00003 0.00000 163 3PY 0.00001 0.00002 0.00000 0.00001 0.00000 164 3PZ 0.00000 -0.00004 0.00000 -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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 -0.00004 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00003 0.00000 0.00001 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 -0.00005 0.00000 0.00001 0.00000 56 57 58 59 60 56 4YY 0.00114 57 4ZZ -0.00006 0.00089 58 4XY 0.00000 0.00000 0.00095 59 4XZ 0.00000 0.00000 0.00000 0.00067 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 61 5 H 1S 0.00002 0.00000 0.00003 0.00000 0.00005 62 2S -0.00017 0.00014 0.00012 0.00000 0.00026 63 6 H 1S -0.00082 0.00160 0.00114 0.00172 0.00226 64 2S -0.00135 0.00254 0.00027 0.00030 0.00052 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 71 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 72 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00002 0.00000 0.00000 0.00000 0.00000 88 3PX -0.00007 -0.00009 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00002 -0.00001 0.00000 0.00000 99 11 H 1S 0.00009 -0.00001 0.00004 -0.00001 0.00002 100 2S 0.00097 -0.00025 0.00009 -0.00008 0.00008 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 -0.00001 -0.00001 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 0.00001 0.00000 105 2PX 0.00000 0.00002 0.00000 0.00001 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00006 0.00000 0.00005 0.00000 108 3S -0.00012 0.00019 0.00000 0.00008 -0.00001 109 3PX -0.00003 0.00015 0.00000 0.00001 0.00000 110 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 111 3PZ -0.00015 0.00050 -0.00001 0.00018 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 -0.00004 0.00000 -0.00001 -0.00001 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00003 0.00003 0.00000 -0.00001 -0.00004 128 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 129 3PY 0.00004 -0.00002 0.00000 -0.00002 0.00001 130 3PZ -0.00002 0.00003 -0.00003 0.00000 -0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 61 62 63 64 65 61 5 H 1S 0.21693 62 2S 0.11783 0.17164 63 6 H 1S -0.00001 -0.00093 0.21693 64 2S -0.00093 -0.00553 0.11783 0.17164 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05255 66 2S 0.00000 0.00000 0.00000 0.00000 -0.01388 67 2PX 0.00000 0.00009 0.00000 -0.00001 0.00000 68 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 69 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 70 3S 0.00001 0.00027 0.00000 -0.00007 -0.03170 71 3PX 0.00001 0.00048 0.00000 -0.00003 0.00000 72 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 73 3PZ -0.00002 -0.00021 0.00000 0.00004 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00093 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00136 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00124 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 -0.00236 81 2S 0.00003 0.00027 0.00000 0.00002 -0.00192 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 -0.00065 84 2PX 0.00000 -0.00001 0.00000 0.00009 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00001 -0.00286 86 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 87 3S 0.00000 -0.00007 0.00001 0.00027 0.00011 88 3PX 0.00000 -0.00003 0.00001 0.00048 0.00000 89 3PY 0.00000 -0.00001 0.00000 0.00001 -0.00013 90 3PZ 0.00000 0.00004 -0.00002 -0.00021 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 -0.00027 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00002 0.00003 0.00027 0.00024 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00104 0.00000 100 2S 0.00000 -0.00014 -0.00105 -0.00589 0.00000 101 12 H 1S -0.00001 -0.00104 0.00000 0.00000 0.00000 102 2S -0.00105 -0.00589 0.00000 -0.00014 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00008 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00009 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00033 0.00000 108 3S 0.00000 -0.00001 0.00008 0.00142 0.00000 109 3PX 0.00000 -0.00005 0.00002 0.00048 0.00000 110 3PY 0.00000 -0.00001 0.00001 0.00015 0.00000 111 3PZ 0.00000 -0.00008 0.00020 0.00283 0.00000 112 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00002 0.00000 -0.00019 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 -0.00005 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00008 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00009 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00033 0.00000 0.00000 0.00000 127 3S 0.00008 0.00142 0.00000 -0.00001 0.00000 128 3PX 0.00002 0.00048 0.00000 -0.00005 0.00002 129 3PY 0.00001 0.00015 0.00000 -0.00001 0.00000 130 3PZ 0.00020 0.00283 0.00000 -0.00008 0.00002 131 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00019 0.00000 0.00002 0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00005 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 -0.00001 147 3PX 0.00000 0.00000 0.00000 -0.00001 0.00004 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00011 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 0.00000 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 O 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 -0.00024 159 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 160 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 161 3S 0.00000 0.00000 0.00000 0.00000 0.00061 162 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00226 163 3PY 0.00000 0.00000 0.00000 0.00000 -0.00071 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00096 165 4XX 0.00000 0.00000 0.00000 0.00000 -0.00009 166 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 167 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00008 169 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00015 170 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00009 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00018 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 66 67 68 69 70 66 2S 0.33288 67 2PX 0.00000 0.34621 68 2PY 0.00000 0.00000 0.43071 69 2PZ 0.00000 0.00000 0.00000 0.37881 70 3S 0.22133 0.00000 0.00000 0.00000 0.30240 71 3PX 0.00000 0.09507 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.07004 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.09297 0.00000 74 4XX -0.00929 0.00000 0.00000 0.00000 -0.00699 75 4YY -0.00072 0.00000 0.00000 0.00000 -0.00001 76 4ZZ -0.00291 0.00000 0.00000 0.00000 -0.00197 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 0.03822 0.00581 0.03854 0.05488 0.05282 81 2S 0.02241 0.00246 0.02222 0.03132 0.03771 82 9 C 1S -0.00065 0.00000 -0.00287 0.00000 0.00011 83 2S 0.01384 0.00000 0.04297 0.00000 0.00956 84 2PX 0.00000 0.01640 0.00000 0.00000 0.00000 85 2PY 0.04297 0.00000 0.10300 0.00000 0.03203 86 2PZ 0.00000 0.00000 0.00000 0.01211 0.00000 87 3S 0.00956 0.00000 0.03203 0.00000 -0.01174 88 3PX 0.00000 0.02166 0.00000 0.00000 0.00000 89 3PY 0.01037 0.00000 0.01886 0.00000 -0.00774 90 3PZ 0.00000 0.00000 0.00000 0.01873 0.00000 91 4XX -0.00061 0.00000 -0.00167 0.00000 -0.00101 92 4YY 0.00367 0.00000 0.00315 0.00000 0.00361 93 4ZZ -0.00064 0.00000 -0.00128 0.00000 -0.00207 94 4XY 0.00000 0.00205 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00234 0.00000 97 10 H 1S -0.00020 -0.00001 -0.00045 0.00000 -0.00418 98 2S -0.00382 -0.00027 -0.00595 -0.00030 -0.01561 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 100 2S 0.00001 0.00001 0.00004 0.00000 0.00040 101 12 H 1S 0.00000 -0.00001 -0.00001 0.00000 -0.00055 102 2S -0.00009 -0.00061 -0.00045 -0.00017 -0.00323 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00017 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 107 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00038 108 3S -0.00007 -0.00023 -0.00005 -0.00031 -0.00190 109 3PX 0.00001 0.00009 -0.00002 0.00010 0.00017 110 3PY 0.00001 -0.00007 0.00001 -0.00016 -0.00011 111 3PZ -0.00004 -0.00029 0.00000 -0.00029 -0.00170 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00002 -0.00001 0.00004 -0.00001 0.00028 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00000 0.00000 0.00012 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00000 -0.00001 0.00000 -0.00002 -0.00003 124 2PX -0.00001 -0.00001 0.00000 -0.00002 -0.00003 125 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 126 2PZ -0.00001 -0.00003 0.00000 -0.00004 0.00044 127 3S -0.00015 -0.00017 0.00000 -0.00002 0.00071 128 3PX -0.00016 -0.00018 -0.00001 0.00018 -0.00008 129 3PY 0.00000 0.00001 0.00003 0.00002 0.00000 130 3PZ -0.00035 -0.00008 0.00000 -0.00037 0.00096 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 133 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00004 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00001 0.00002 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00007 138 2S -0.00017 -0.00012 -0.00003 -0.00126 -0.00144 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00001 0.00005 0.00000 0.00007 0.00004 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 142 2S -0.00003 -0.00003 -0.00007 -0.00003 0.00175 143 2PX -0.00005 0.00010 -0.00012 -0.00007 -0.00098 144 2PY -0.00016 -0.00010 -0.00034 -0.00004 -0.00391 145 2PZ 0.00000 -0.00008 -0.00014 0.00002 0.00032 146 3S -0.00015 -0.00043 0.00138 -0.00129 0.01002 147 3PX -0.00104 0.00070 -0.00111 -0.00130 -0.00459 148 3PY -0.00329 -0.00122 -0.00346 -0.00068 -0.01561 149 3PZ 0.00015 -0.00130 -0.00196 -0.00024 0.00201 150 4XX 0.00000 -0.00001 -0.00005 0.00002 0.00008 151 4YY -0.00003 -0.00001 -0.00005 0.00001 -0.00056 152 4ZZ 0.00000 0.00001 -0.00002 0.00000 -0.00011 153 4XY 0.00002 0.00002 0.00012 -0.00001 -0.00004 154 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 155 4YZ 0.00002 0.00002 0.00007 0.00000 0.00002 156 20 O 1S -0.00006 -0.00048 -0.00006 -0.00028 0.00128 157 2S 0.00104 0.00849 0.00171 0.00516 -0.01942 158 2PX 0.01219 0.01590 0.00661 0.01964 0.00361 159 2PY 0.00218 0.00602 -0.00067 0.00301 0.00274 160 2PZ 0.00478 0.01887 0.00318 0.00253 0.00548 161 3S -0.00735 0.01469 -0.00371 0.00746 -0.06779 162 3PX 0.02342 0.01029 0.00755 0.02076 0.00144 163 3PY 0.00625 0.00942 -0.00375 0.00481 0.00726 164 3PZ 0.00742 0.01889 0.00399 -0.00207 0.01220 165 4XX 0.00127 -0.00098 0.00104 0.00161 0.00209 166 4YY 0.00012 0.00061 0.00000 0.00028 0.00064 167 4ZZ 0.00009 0.00030 0.00043 -0.00046 0.00073 168 4XY 0.00088 0.00084 0.00020 0.00115 0.00019 169 4XZ 0.00130 0.00070 0.00034 -0.00008 0.00037 170 4YZ 0.00036 0.00123 0.00018 0.00005 0.00012 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00006 172 2S -0.00016 -0.00030 -0.00018 -0.00012 -0.00090 173 2PX -0.00038 -0.00036 -0.00014 -0.00041 -0.00264 174 2PY -0.00003 -0.00032 0.00000 -0.00029 0.00040 175 2PZ -0.00024 -0.00061 -0.00016 -0.00003 -0.00187 176 3S -0.00098 -0.00291 -0.00149 -0.00044 0.00149 177 3PX -0.00204 -0.00095 -0.00093 -0.00124 -0.00468 178 3PY -0.00026 -0.00173 -0.00001 -0.00153 0.00071 179 3PZ -0.00154 -0.00361 -0.00101 0.00036 -0.00045 180 4XX 0.00004 0.00011 -0.00001 0.00010 0.00003 181 4YY -0.00002 -0.00006 0.00000 -0.00004 -0.00023 182 4ZZ 0.00001 0.00007 -0.00001 0.00003 0.00025 183 4XY 0.00002 0.00000 0.00000 0.00004 0.00002 184 4XZ 0.00001 0.00009 0.00000 0.00004 -0.00010 185 4YZ 0.00000 0.00004 0.00000 -0.00001 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00006 187 2S 0.00017 0.00068 0.00002 0.00003 -0.00031 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00021 189 2S 0.00009 -0.00002 -0.00002 0.00051 0.00239 71 72 73 74 75 71 3PX 0.10751 72 3PY 0.00000 0.05313 73 3PZ 0.00000 0.00000 0.09326 74 4XX 0.00000 0.00000 0.00000 0.00284 75 4YY 0.00000 0.00000 0.00000 -0.00027 0.00124 76 4ZZ 0.00000 0.00000 0.00000 -0.00019 -0.00008 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 0.00177 0.01253 0.02524 -0.00145 -0.00033 81 2S -0.00039 0.01031 0.02356 -0.00256 -0.00044 82 9 C 1S 0.00000 -0.00013 0.00000 0.00000 -0.00027 83 2S 0.00000 0.01038 0.00000 -0.00061 0.00367 84 2PX 0.02166 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.01886 0.00000 -0.00167 0.00315 86 2PZ 0.00000 0.00000 0.01873 0.00000 0.00000 87 3S 0.00000 -0.00774 0.00000 -0.00101 0.00361 88 3PX 0.02493 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00238 0.00000 -0.00166 0.00143 90 3PZ 0.00000 0.00000 0.02710 0.00000 0.00000 91 4XX 0.00000 -0.00166 0.00000 0.00004 -0.00005 92 4YY 0.00000 0.00143 0.00000 -0.00005 -0.00005 93 4ZZ 0.00000 -0.00096 0.00000 0.00000 -0.00004 94 4XY 0.00113 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00113 0.00000 0.00000 97 10 H 1S 0.00003 -0.00397 -0.00012 0.00000 0.00001 98 2S -0.00006 -0.00811 0.00007 0.00023 -0.00027 99 11 H 1S -0.00001 0.00003 0.00000 0.00000 0.00000 100 2S 0.00008 0.00045 0.00007 0.00000 0.00000 101 12 H 1S -0.00060 0.00020 -0.00018 0.00000 0.00000 102 2S -0.00284 0.00072 -0.00110 -0.00002 0.00005 103 13 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 104 2S -0.00011 -0.00002 -0.00033 0.00000 0.00000 105 2PX 0.00007 -0.00009 0.00003 0.00000 0.00000 106 2PY -0.00012 0.00002 -0.00001 0.00000 0.00000 107 2PZ -0.00016 -0.00014 -0.00046 0.00000 0.00000 108 3S -0.00155 -0.00028 -0.00263 -0.00001 0.00000 109 3PX 0.00026 -0.00044 0.00062 0.00000 0.00000 110 3PY -0.00060 0.00001 -0.00038 0.00000 0.00000 111 3PZ -0.00095 -0.00014 -0.00168 0.00000 -0.00001 112 4XX 0.00001 0.00000 0.00002 0.00000 0.00000 113 4YY -0.00001 0.00001 -0.00001 0.00000 0.00000 114 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 118 14 H 1S 0.00002 -0.00004 0.00001 0.00000 0.00000 119 2S 0.00011 0.00013 0.00001 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00003 0.00003 0.00015 0.00000 0.00000 122 16 C 1S 0.00002 0.00000 0.00004 0.00000 0.00000 123 2S -0.00065 -0.00002 -0.00040 0.00000 0.00000 124 2PX -0.00038 -0.00001 -0.00034 0.00000 0.00000 125 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 126 2PZ -0.00139 -0.00005 -0.00007 0.00000 0.00000 127 3S -0.00064 -0.00007 0.00099 0.00004 -0.00002 128 3PX -0.00045 -0.00004 -0.00007 0.00004 -0.00001 129 3PY 0.00004 -0.00002 0.00005 0.00000 0.00000 130 3PZ -0.00201 -0.00009 0.00026 -0.00011 0.00000 131 4XX -0.00002 0.00000 -0.00006 0.00000 0.00000 132 4YY -0.00004 0.00000 -0.00006 0.00000 0.00000 133 4ZZ 0.00017 0.00000 0.00016 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00009 0.00000 0.00014 0.00000 0.00000 136 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 137 17 H 1S -0.00022 -0.00006 -0.00067 0.00000 0.00000 138 2S -0.00105 -0.00020 -0.00526 -0.00007 0.00002 139 18 H 1S 0.00004 0.00000 0.00002 0.00000 0.00000 140 2S 0.00100 0.00008 0.00076 0.00000 0.00000 141 19 O 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 142 2S -0.00001 0.00149 0.00019 0.00000 0.00000 143 2PX 0.00024 0.00014 -0.00032 0.00000 0.00001 144 2PY 0.00057 -0.00411 0.00089 0.00000 0.00002 145 2PZ -0.00091 -0.00146 -0.00037 0.00000 0.00000 146 3S 0.00118 0.01200 -0.00278 -0.00009 0.00013 147 3PX -0.00122 0.00131 -0.00172 -0.00002 0.00012 148 3PY 0.00190 -0.00972 0.00219 -0.00010 0.00036 149 3PZ -0.00340 -0.00487 -0.00289 0.00004 0.00004 150 4XX -0.00011 -0.00029 0.00020 0.00000 0.00000 151 4YY -0.00001 -0.00055 0.00016 0.00000 0.00000 152 4ZZ 0.00004 -0.00014 -0.00003 0.00000 0.00000 153 4XY 0.00001 0.00009 -0.00001 0.00000 0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00002 0.00002 0.00000 0.00000 0.00000 156 20 O 1S 0.00012 -0.00024 0.00040 -0.00006 0.00001 157 2S -0.00292 0.00272 -0.00508 0.00138 -0.00019 158 2PX 0.00059 0.00087 0.00354 -0.00096 -0.00048 159 2PY -0.00034 0.00416 0.00004 0.00096 0.00017 160 2PZ 0.00691 0.00111 -0.00136 0.00397 -0.00031 161 3S -0.00104 0.00117 -0.01270 0.00244 -0.00007 162 3PX -0.00163 0.00035 0.00188 -0.00195 -0.00143 163 3PY -0.00034 0.01064 0.00017 0.00147 -0.00054 164 3PZ 0.00729 0.00218 -0.00724 0.00627 -0.00099 165 4XX -0.00128 0.00059 0.00141 -0.00007 -0.00001 166 4YY 0.00000 -0.00021 0.00012 0.00010 -0.00004 167 4ZZ 0.00114 0.00015 -0.00059 -0.00001 0.00001 168 4XY 0.00001 0.00021 0.00007 -0.00005 0.00001 169 4XZ 0.00001 0.00003 0.00008 0.00003 -0.00003 170 4YZ 0.00021 0.00012 0.00001 0.00016 0.00000 171 21 C 1S 0.00014 0.00007 0.00002 0.00000 0.00000 172 2S -0.00167 -0.00102 0.00026 0.00001 -0.00001 173 2PX -0.00116 -0.00012 -0.00122 0.00005 -0.00002 174 2PY -0.00157 -0.00078 -0.00112 0.00000 0.00000 175 2PZ -0.00288 -0.00017 0.00021 0.00004 -0.00002 176 3S -0.00488 -0.00286 0.00277 -0.00004 -0.00010 177 3PX -0.00073 -0.00046 -0.00117 -0.00001 -0.00015 178 3PY -0.00141 -0.00035 -0.00109 -0.00017 0.00003 179 3PZ -0.00620 -0.00134 0.00048 0.00044 -0.00013 180 4XX 0.00036 0.00003 0.00020 -0.00001 0.00000 181 4YY -0.00041 0.00006 -0.00032 0.00000 0.00000 182 4ZZ 0.00021 -0.00012 0.00017 0.00001 0.00000 183 4XY -0.00009 -0.00004 -0.00003 0.00000 0.00000 184 4XZ 0.00005 0.00002 0.00001 0.00001 0.00000 185 4YZ 0.00002 -0.00005 -0.00004 0.00001 0.00000 186 22 H 1S 0.00030 0.00000 0.00004 0.00000 0.00000 187 2S 0.00313 0.00032 -0.00042 -0.00009 0.00001 188 23 H 1S 0.00010 -0.00008 0.00018 0.00000 0.00000 189 2S -0.00042 -0.00054 0.00259 0.00009 0.00000 76 77 78 79 80 76 4ZZ 0.00166 77 4XY 0.00000 0.00146 78 4XZ 0.00000 0.00000 0.00147 79 4YZ 0.00000 0.00000 0.00000 0.00192 80 8 H 1S 0.00234 0.00041 0.00023 0.00377 0.21549 81 2S 0.00314 0.00010 0.00003 0.00064 0.10062 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00064 0.00000 0.00000 0.00000 -0.00020 84 2PX 0.00000 0.00205 0.00000 0.00000 -0.00001 85 2PY -0.00128 0.00000 0.00000 0.00000 -0.00045 86 2PZ 0.00000 0.00000 0.00000 0.00234 0.00000 87 3S -0.00207 0.00000 0.00000 0.00000 -0.00418 88 3PX 0.00000 0.00113 0.00000 0.00000 0.00003 89 3PY -0.00096 0.00000 0.00000 0.00000 -0.00397 90 3PZ 0.00000 0.00000 0.00000 0.00113 -0.00012 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY -0.00004 0.00000 0.00000 0.00000 0.00001 93 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00004 97 10 H 1S 0.00000 0.00000 0.00000 0.00004 0.00000 98 2S 0.00027 0.00001 0.00001 0.00022 -0.00015 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00001 -0.00011 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00002 0.00000 -0.00001 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 0.00000 0.00002 0.00000 -0.00001 128 3PX -0.00003 0.00000 0.00000 0.00000 -0.00002 129 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 130 3PZ 0.00015 0.00000 0.00002 0.00000 0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00011 0.00000 0.00000 0.00000 0.00003 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 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 0.00001 0.00000 0.00001 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 146 3S 0.00004 0.00003 -0.00003 0.00000 0.00001 147 3PX 0.00008 0.00007 0.00000 0.00007 0.00002 148 3PY 0.00002 0.00013 -0.00004 0.00009 0.00003 149 3PZ -0.00004 0.00004 0.00000 -0.00001 0.00000 150 4XX 0.00000 0.00000 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 O 1S 0.00000 -0.00005 -0.00008 -0.00003 0.00000 157 2S 0.00007 0.00089 0.00157 0.00056 -0.00006 158 2PX 0.00157 0.00038 0.00289 0.00116 -0.00004 159 2PY 0.00023 0.00025 0.00116 0.00016 -0.00001 160 2PZ -0.00055 0.00125 0.00026 -0.00003 -0.00014 161 3S -0.00012 0.00096 0.00101 0.00085 -0.00308 162 3PX 0.00390 0.00001 0.00088 0.00070 -0.00017 163 3PY 0.00045 0.00071 0.00076 0.00045 -0.00010 164 3PZ -0.00197 0.00073 -0.00001 0.00002 -0.00288 165 4XX 0.00008 0.00004 0.00005 -0.00001 0.00003 166 4YY 0.00002 0.00002 0.00009 0.00001 0.00000 167 4ZZ -0.00001 0.00000 -0.00002 -0.00001 0.00008 168 4XY 0.00004 0.00000 0.00013 -0.00003 0.00001 169 4XZ -0.00001 0.00003 0.00005 0.00000 0.00006 170 4YZ -0.00003 -0.00002 0.00001 0.00000 0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00002 0.00001 0.00002 0.00000 173 2PX 0.00006 0.00004 0.00006 0.00004 0.00000 174 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00003 0.00004 0.00005 0.00002 0.00000 176 3S 0.00015 0.00005 -0.00005 0.00008 0.00014 177 3PX 0.00042 0.00005 0.00006 0.00006 0.00015 178 3PY 0.00009 -0.00007 -0.00006 -0.00006 0.00019 179 3PZ -0.00008 0.00002 -0.00001 0.00004 0.00008 180 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00003 0.00000 0.00001 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00016 -0.00001 -0.00003 0.00001 -0.00001 81 82 83 84 85 81 2S 0.12397 82 9 C 1S 0.00024 2.05255 83 2S -0.00382 -0.01389 0.33288 84 2PX -0.00027 0.00000 0.00000 0.34621 85 2PY -0.00595 0.00000 0.00000 0.00000 0.43070 86 2PZ -0.00030 0.00000 0.00000 0.00000 0.00000 87 3S -0.01561 -0.03170 0.22132 0.00000 0.00000 88 3PX -0.00006 0.00000 0.00000 0.09508 0.00000 89 3PY -0.00811 0.00000 0.00000 0.00000 0.07004 90 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00023 -0.00093 -0.00929 0.00000 0.00000 92 4YY -0.00027 -0.00136 -0.00072 0.00000 0.00000 93 4ZZ 0.00027 -0.00124 -0.00291 0.00000 0.00000 94 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00022 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00015 -0.00236 0.03823 0.00581 0.03853 98 2S 0.00011 -0.00192 0.02241 0.00247 0.02221 99 11 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 100 2S -0.00003 0.00001 -0.00009 -0.00061 -0.00045 101 12 H 1S -0.00011 0.00000 0.00000 0.00000 0.00000 102 2S -0.00016 0.00000 0.00001 0.00001 0.00004 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 105 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 -0.00001 -0.00003 0.00000 108 3S 0.00014 0.00000 -0.00015 -0.00017 0.00000 109 3PX -0.00002 0.00002 -0.00016 -0.00018 -0.00001 110 3PY 0.00008 0.00000 0.00000 0.00001 0.00003 111 3PZ 0.00006 0.00002 -0.00035 -0.00008 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00005 0.00001 -0.00017 -0.00012 -0.00003 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00001 0.00005 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00002 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00004 0.00000 0.00000 0.00000 0.00000 127 3S -0.00002 0.00000 -0.00007 -0.00023 -0.00005 128 3PX -0.00010 0.00000 0.00001 0.00009 -0.00002 129 3PY 0.00003 0.00000 0.00001 -0.00007 0.00001 130 3PZ 0.00049 0.00000 -0.00004 -0.00029 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 138 2S 0.00048 0.00000 0.00002 -0.00001 0.00004 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00006 0.00000 0.00000 0.00001 0.00000 141 19 O 1S 0.00000 0.00000 -0.00006 -0.00048 -0.00006 142 2S 0.00003 -0.00002 0.00104 0.00849 0.00171 143 2PX 0.00010 -0.00024 0.01219 0.01590 0.00661 144 2PY 0.00014 -0.00005 0.00218 0.00602 -0.00067 145 2PZ -0.00001 -0.00011 0.00477 0.01887 0.00318 146 3S 0.00029 0.00061 -0.00735 0.01469 -0.00371 147 3PX 0.00085 -0.00226 0.02342 0.01029 0.00756 148 3PY 0.00122 -0.00071 0.00626 0.00942 -0.00375 149 3PZ -0.00018 -0.00096 0.00742 0.01888 0.00399 150 4XX 0.00000 -0.00009 0.00127 -0.00098 0.00104 151 4YY 0.00002 -0.00001 0.00012 0.00061 0.00000 152 4ZZ -0.00001 -0.00001 0.00009 0.00030 0.00043 153 4XY 0.00000 -0.00008 0.00088 0.00084 0.00020 154 4XZ 0.00000 -0.00015 0.00130 0.00070 0.00034 155 4YZ -0.00001 -0.00004 0.00036 0.00123 0.00018 156 20 O 1S 0.00016 0.00000 0.00000 0.00000 0.00000 157 2S -0.00225 0.00000 -0.00003 -0.00003 -0.00007 158 2PX -0.00058 0.00000 -0.00005 0.00010 -0.00012 159 2PY -0.00012 0.00000 -0.00016 -0.00010 -0.00034 160 2PZ -0.00325 0.00000 0.00000 -0.00008 -0.00014 161 3S -0.01369 -0.00001 -0.00015 -0.00043 0.00138 162 3PX 0.00034 0.00004 -0.00104 0.00070 -0.00111 163 3PY -0.00030 0.00011 -0.00329 -0.00122 -0.00346 164 3PZ -0.01157 -0.00001 0.00015 -0.00130 -0.00196 165 4XX 0.00011 0.00000 0.00000 -0.00001 -0.00005 166 4YY 0.00015 0.00000 -0.00003 -0.00001 -0.00005 167 4ZZ 0.00047 0.00000 0.00000 0.00001 -0.00002 168 4XY 0.00002 0.00000 0.00002 0.00002 0.00012 169 4XZ 0.00007 0.00000 0.00000 0.00000 0.00001 170 4YZ 0.00004 0.00000 0.00002 0.00002 0.00007 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00020 0.00000 -0.00016 -0.00030 -0.00018 173 2PX 0.00020 0.00000 -0.00038 -0.00036 -0.00014 174 2PY 0.00017 0.00000 -0.00003 -0.00032 0.00000 175 2PZ 0.00029 0.00000 -0.00024 -0.00061 -0.00016 176 3S 0.00131 0.00009 -0.00098 -0.00291 -0.00149 177 3PX 0.00123 0.00018 -0.00203 -0.00095 -0.00093 178 3PY 0.00115 0.00001 -0.00026 -0.00173 -0.00001 179 3PZ 0.00056 0.00012 -0.00154 -0.00361 -0.00101 180 4XX 0.00001 0.00000 0.00004 0.00011 -0.00001 181 4YY 0.00001 0.00000 -0.00002 -0.00006 0.00000 182 4ZZ -0.00003 0.00000 0.00001 0.00007 -0.00001 183 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00001 0.00009 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00008 0.00000 0.00017 0.00068 0.00002 188 23 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 189 2S -0.00038 0.00000 0.00009 -0.00002 -0.00002 86 87 88 89 90 86 2PZ 0.37882 87 3S 0.00000 0.30238 88 3PX 0.00000 0.00000 0.10752 89 3PY 0.00000 0.00000 0.00000 0.05313 90 3PZ 0.09297 0.00000 0.00000 0.00000 0.09326 91 4XX 0.00000 -0.00699 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00197 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.05489 0.05282 0.00177 0.01252 0.02525 98 2S 0.03133 0.03771 -0.00039 0.01031 0.02356 99 11 H 1S 0.00000 -0.00055 -0.00060 0.00020 -0.00018 100 2S -0.00017 -0.00322 -0.00284 0.00072 -0.00110 101 12 H 1S 0.00000 0.00001 -0.00001 0.00003 0.00000 102 2S 0.00000 0.00040 0.00008 0.00046 0.00007 103 13 C 1S 0.00000 0.00001 0.00002 0.00000 0.00004 104 2S -0.00002 -0.00003 -0.00065 -0.00002 -0.00040 105 2PX -0.00002 -0.00003 -0.00038 -0.00001 -0.00034 106 2PY 0.00000 -0.00001 0.00000 -0.00002 0.00000 107 2PZ -0.00004 0.00044 -0.00139 -0.00005 -0.00007 108 3S -0.00002 0.00071 -0.00064 -0.00007 0.00100 109 3PX 0.00018 -0.00008 -0.00045 -0.00004 -0.00007 110 3PY 0.00002 0.00000 0.00004 -0.00002 0.00005 111 3PZ -0.00037 0.00096 -0.00201 -0.00009 0.00026 112 4XX 0.00000 0.00000 -0.00002 0.00000 -0.00006 113 4YY 0.00000 -0.00002 -0.00004 0.00000 -0.00006 114 4ZZ 0.00001 0.00004 0.00017 0.00000 0.00016 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00001 0.00002 0.00009 0.00000 0.00014 117 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 118 14 H 1S -0.00001 -0.00007 -0.00022 -0.00006 -0.00067 119 2S -0.00126 -0.00144 -0.00106 -0.00020 -0.00526 120 15 H 1S 0.00000 0.00000 0.00004 0.00000 0.00002 121 2S 0.00007 0.00004 0.00100 0.00008 0.00076 122 16 C 1S 0.00000 0.00000 0.00001 0.00000 0.00001 123 2S 0.00000 -0.00017 -0.00011 -0.00002 -0.00033 124 2PX 0.00000 0.00000 0.00007 -0.00009 0.00003 125 2PY 0.00000 -0.00002 -0.00012 0.00002 -0.00001 126 2PZ 0.00000 -0.00038 -0.00016 -0.00014 -0.00046 127 3S -0.00031 -0.00190 -0.00155 -0.00028 -0.00263 128 3PX 0.00010 0.00017 0.00026 -0.00044 0.00062 129 3PY -0.00016 -0.00011 -0.00060 0.00001 -0.00038 130 3PZ -0.00029 -0.00170 -0.00095 -0.00014 -0.00169 131 4XX 0.00000 0.00001 0.00001 0.00000 0.00002 132 4YY 0.00000 0.00000 -0.00001 0.00001 -0.00001 133 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00000 0.00001 136 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 137 17 H 1S 0.00000 0.00000 0.00002 -0.00004 0.00001 138 2S -0.00001 0.00028 0.00011 0.00013 0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00012 0.00003 0.00003 0.00015 141 19 O 1S -0.00028 0.00128 0.00012 -0.00024 0.00040 142 2S 0.00516 -0.01942 -0.00292 0.00273 -0.00508 143 2PX 0.01963 0.00361 0.00059 0.00088 0.00354 144 2PY 0.00301 0.00274 -0.00034 0.00415 0.00004 145 2PZ 0.00253 0.00548 0.00691 0.00111 -0.00136 146 3S 0.00746 -0.06778 -0.00104 0.00117 -0.01270 147 3PX 0.02076 0.00144 -0.00163 0.00035 0.00188 148 3PY 0.00481 0.00726 -0.00034 0.01064 0.00017 149 3PZ -0.00207 0.01220 0.00729 0.00218 -0.00724 150 4XX 0.00161 0.00209 -0.00128 0.00059 0.00141 151 4YY 0.00028 0.00064 0.00000 -0.00021 0.00012 152 4ZZ -0.00046 0.00073 0.00113 0.00015 -0.00059 153 4XY 0.00115 0.00019 0.00001 0.00021 0.00007 154 4XZ -0.00008 0.00037 0.00001 0.00003 0.00008 155 4YZ 0.00005 0.00012 0.00021 0.00012 0.00001 156 20 O 1S 0.00000 -0.00011 0.00000 -0.00014 0.00000 157 2S -0.00003 0.00175 -0.00001 0.00149 0.00019 158 2PX -0.00007 -0.00098 0.00024 0.00014 -0.00032 159 2PY -0.00004 -0.00391 0.00057 -0.00411 0.00089 160 2PZ 0.00002 0.00032 -0.00091 -0.00146 -0.00037 161 3S -0.00129 0.01002 0.00118 0.01200 -0.00278 162 3PX -0.00130 -0.00459 -0.00122 0.00131 -0.00172 163 3PY -0.00068 -0.01561 0.00190 -0.00972 0.00219 164 3PZ -0.00024 0.00201 -0.00340 -0.00488 -0.00289 165 4XX 0.00002 0.00008 -0.00011 -0.00029 0.00020 166 4YY 0.00001 -0.00056 -0.00001 -0.00055 0.00016 167 4ZZ 0.00000 -0.00011 0.00004 -0.00014 -0.00003 168 4XY -0.00001 -0.00004 0.00001 0.00009 -0.00001 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00002 0.00002 0.00002 0.00000 171 21 C 1S 0.00000 0.00006 0.00014 0.00007 0.00002 172 2S -0.00012 -0.00090 -0.00167 -0.00102 0.00026 173 2PX -0.00041 -0.00264 -0.00116 -0.00012 -0.00122 174 2PY -0.00029 0.00040 -0.00157 -0.00078 -0.00112 175 2PZ -0.00003 -0.00187 -0.00288 -0.00017 0.00021 176 3S -0.00044 0.00149 -0.00488 -0.00286 0.00277 177 3PX -0.00124 -0.00468 -0.00073 -0.00046 -0.00117 178 3PY -0.00153 0.00071 -0.00141 -0.00035 -0.00109 179 3PZ 0.00036 -0.00045 -0.00620 -0.00134 0.00048 180 4XX 0.00010 0.00003 0.00036 0.00003 0.00020 181 4YY -0.00004 -0.00023 -0.00041 0.00006 -0.00032 182 4ZZ 0.00003 0.00025 0.00021 -0.00012 0.00017 183 4XY 0.00004 0.00002 -0.00009 -0.00004 -0.00003 184 4XZ 0.00004 -0.00010 0.00005 0.00002 0.00001 185 4YZ -0.00001 0.00000 0.00002 -0.00005 -0.00004 186 22 H 1S 0.00000 0.00006 0.00030 0.00000 0.00004 187 2S 0.00003 -0.00031 0.00313 0.00032 -0.00042 188 23 H 1S 0.00000 0.00021 0.00010 -0.00008 0.00018 189 2S 0.00051 0.00239 -0.00042 -0.00054 0.00259 91 92 93 94 95 91 4XX 0.00284 92 4YY -0.00027 0.00124 93 4ZZ -0.00019 -0.00008 0.00166 94 4XY 0.00000 0.00000 0.00000 0.00146 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00147 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00145 -0.00033 0.00234 0.00041 0.00023 98 2S -0.00256 -0.00044 0.00314 0.00010 0.00003 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00005 -0.00001 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00004 -0.00002 0.00001 0.00000 0.00002 109 3PX 0.00004 -0.00001 -0.00003 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ -0.00011 0.00000 0.00015 0.00000 0.00002 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00007 0.00002 0.00011 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00001 0.00000 0.00002 0.00000 -0.00001 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00001 0.00002 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00006 0.00001 0.00000 -0.00005 -0.00008 142 2S 0.00138 -0.00019 0.00007 0.00089 0.00157 143 2PX -0.00096 -0.00048 0.00157 0.00038 0.00289 144 2PY 0.00096 0.00017 0.00023 0.00025 0.00116 145 2PZ 0.00397 -0.00031 -0.00055 0.00125 0.00026 146 3S 0.00244 -0.00007 -0.00012 0.00096 0.00101 147 3PX -0.00195 -0.00143 0.00390 0.00001 0.00088 148 3PY 0.00147 -0.00054 0.00045 0.00071 0.00077 149 3PZ 0.00627 -0.00099 -0.00197 0.00073 -0.00001 150 4XX -0.00007 -0.00001 0.00008 0.00004 0.00005 151 4YY 0.00010 -0.00004 0.00002 0.00002 0.00009 152 4ZZ -0.00001 0.00001 -0.00001 0.00000 -0.00002 153 4XY -0.00005 0.00001 0.00004 0.00000 0.00013 154 4XZ 0.00003 -0.00003 -0.00001 0.00003 0.00005 155 4YZ 0.00016 0.00000 -0.00003 -0.00002 0.00001 156 20 O 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 0.00001 0.00000 159 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 161 3S -0.00009 0.00013 0.00004 0.00003 -0.00003 162 3PX -0.00002 0.00012 0.00008 0.00007 0.00000 163 3PY -0.00010 0.00036 0.00002 0.00013 -0.00004 164 3PZ 0.00004 0.00004 -0.00004 0.00004 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 -0.00001 0.00002 0.00002 0.00001 173 2PX 0.00005 -0.00002 0.00006 0.00004 0.00006 174 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 175 2PZ 0.00004 -0.00002 0.00003 0.00004 0.00005 176 3S -0.00004 -0.00010 0.00015 0.00005 -0.00005 177 3PX -0.00001 -0.00015 0.00042 0.00005 0.00006 178 3PY -0.00017 0.00003 0.00009 -0.00007 -0.00006 179 3PZ 0.00044 -0.00013 -0.00008 0.00002 -0.00001 180 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00001 0.00000 -0.00001 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00001 184 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 185 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00009 0.00001 0.00003 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00009 0.00000 -0.00016 -0.00001 -0.00003 96 97 98 99 100 96 4YZ 0.00192 97 10 H 1S 0.00377 0.21549 98 2S 0.00064 0.10062 0.12396 99 11 H 1S 0.00000 0.00000 -0.00011 0.21714 100 2S 0.00001 -0.00011 -0.00016 0.11577 0.16496 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00016 104 2S 0.00000 0.00000 0.00002 -0.00013 -0.00247 105 2PX 0.00000 0.00000 0.00001 -0.00001 -0.00020 106 2PY 0.00000 0.00000 0.00000 -0.00028 -0.00446 107 2PZ 0.00000 0.00000 0.00004 -0.00025 -0.00431 108 3S 0.00000 -0.00001 -0.00002 -0.00400 -0.01623 109 3PX 0.00000 -0.00002 -0.00010 -0.00014 -0.00051 110 3PY -0.00001 0.00000 0.00003 -0.00097 -0.00527 111 3PZ 0.00000 0.00002 0.00049 -0.00282 -0.00972 112 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 113 4YY 0.00000 0.00000 0.00000 0.00004 0.00065 114 4ZZ 0.00000 0.00000 -0.00001 -0.00001 -0.00038 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 116 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 117 4YZ 0.00000 0.00000 0.00000 0.00004 0.00010 118 14 H 1S 0.00000 0.00000 0.00001 -0.00001 -0.00027 119 2S 0.00000 0.00003 0.00048 -0.00039 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00015 121 2S 0.00000 0.00000 -0.00006 -0.00017 -0.00034 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00006 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00029 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 127 3S 0.00000 0.00000 0.00014 0.00007 0.00130 128 3PX 0.00000 0.00000 -0.00002 0.00000 0.00003 129 3PY 0.00000 0.00000 0.00008 0.00023 0.00301 130 3PZ 0.00000 0.00000 0.00006 0.00000 0.00018 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00001 0.00000 -0.00005 0.00000 -0.00015 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 -0.00011 141 19 O 1S -0.00003 0.00000 0.00016 0.00000 0.00000 142 2S 0.00056 -0.00006 -0.00225 0.00000 0.00002 143 2PX 0.00116 -0.00004 -0.00058 0.00000 0.00000 144 2PY 0.00016 -0.00001 -0.00012 0.00000 0.00002 145 2PZ -0.00003 -0.00014 -0.00325 0.00000 0.00000 146 3S 0.00085 -0.00308 -0.01369 0.00000 0.00026 147 3PX 0.00070 -0.00017 0.00034 0.00000 0.00011 148 3PY 0.00045 -0.00010 -0.00030 0.00000 0.00012 149 3PZ 0.00002 -0.00288 -0.01157 0.00000 0.00001 150 4XX -0.00001 0.00003 0.00011 0.00000 -0.00001 151 4YY 0.00001 0.00000 0.00015 0.00000 0.00000 152 4ZZ -0.00001 0.00008 0.00047 0.00000 0.00000 153 4XY -0.00003 0.00001 0.00002 0.00000 0.00000 154 4XZ 0.00000 0.00006 0.00007 0.00000 0.00000 155 4YZ 0.00000 0.00001 0.00004 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00003 0.00000 0.00000 158 2PX 0.00001 0.00000 0.00010 0.00000 0.00000 159 2PY 0.00001 0.00000 0.00014 0.00000 0.00000 160 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 161 3S 0.00000 0.00001 0.00029 0.00000 0.00000 162 3PX 0.00007 0.00002 0.00085 0.00000 -0.00001 163 3PY 0.00009 0.00003 0.00122 0.00000 0.00000 164 3PZ -0.00001 0.00000 -0.00018 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 167 4ZZ 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00000 0.00020 0.00000 0.00000 173 2PX 0.00004 0.00000 0.00020 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00017 0.00000 0.00000 175 2PZ 0.00002 0.00000 0.00029 0.00000 0.00000 176 3S 0.00008 0.00014 0.00131 0.00000 -0.00001 177 3PX 0.00006 0.00015 0.00123 0.00000 -0.00001 178 3PY -0.00006 0.00018 0.00115 0.00000 -0.00001 179 3PZ 0.00004 0.00008 0.00056 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00003 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00000 0.00008 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 189 2S 0.00001 -0.00001 -0.00038 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21714 102 2S 0.11577 0.16496 103 13 C 1S 0.00000 0.00000 2.05092 104 2S 0.00000 0.00006 -0.01170 0.30682 105 2PX 0.00000 0.00000 0.00000 0.00000 0.41187 106 2PY 0.00000 0.00029 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 108 3S 0.00007 0.00130 -0.03425 0.22724 0.00000 109 3PX 0.00000 0.00003 0.00000 0.00000 0.10595 110 3PY 0.00023 0.00301 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00018 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00141 0.00014 0.00000 113 4YY 0.00000 0.00000 -0.00123 -0.00365 0.00000 114 4ZZ 0.00000 0.00000 -0.00129 -0.00249 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 -0.00170 0.02784 0.07934 119 2S 0.00000 -0.00015 -0.00043 0.00951 0.05034 120 15 H 1S 0.00000 0.00000 -0.00166 0.02734 0.04265 121 2S 0.00000 -0.00011 -0.00064 0.00994 0.02849 122 16 C 1S 0.00000 0.00016 0.00000 -0.00013 0.00000 123 2S -0.00013 -0.00247 -0.00013 0.00349 0.00000 124 2PX -0.00001 -0.00020 0.00000 0.00000 -0.00004 125 2PY -0.00028 -0.00446 -0.00105 0.02291 0.00000 126 2PZ -0.00025 -0.00431 0.00000 0.00000 0.00000 127 3S -0.00400 -0.01623 0.00028 0.00260 0.00000 128 3PX -0.00014 -0.00051 0.00000 0.00000 -0.00093 129 3PY -0.00097 -0.00527 -0.00147 0.02051 0.00000 130 3PZ -0.00282 -0.00972 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00003 0.00000 -0.00023 0.00000 132 4YY 0.00004 0.00065 -0.00011 0.00250 0.00000 133 4ZZ -0.00001 -0.00038 0.00000 -0.00022 0.00000 134 4XY 0.00000 0.00001 0.00000 0.00000 0.00114 135 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4YZ 0.00004 0.00010 0.00000 0.00000 0.00000 137 17 H 1S -0.00001 -0.00027 0.00000 -0.00011 -0.00012 138 2S -0.00039 -0.00001 0.00009 -0.00166 -0.00196 139 18 H 1S 0.00000 -0.00015 0.00000 -0.00013 -0.00008 140 2S -0.00017 -0.00034 0.00013 -0.00208 -0.00121 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 -0.00001 -0.00010 147 3PX 0.00000 -0.00001 0.00000 -0.00005 -0.00014 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00010 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00002 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00026 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00011 0.00000 0.00001 0.00000 163 3PY 0.00000 0.00012 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 0.00000 -0.00002 -0.00006 177 3PX 0.00000 -0.00001 0.00000 0.00002 0.00014 178 3PY 0.00000 -0.00001 0.00000 0.00000 0.00003 179 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00013 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 0.00001 0.00000 -0.00002 0.00018 106 107 108 109 110 106 2PY 0.38124 107 2PZ 0.00000 0.38896 108 3S 0.00000 0.00000 0.30210 109 3PX 0.00000 0.00000 0.00000 0.08586 110 3PY 0.09886 0.00000 0.00000 0.00000 0.08588 111 3PZ 0.00000 0.10248 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00022 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00323 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00010 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.01254 0.00672 0.03034 0.05116 0.00787 119 2S 0.00744 0.00403 -0.00478 0.04891 0.00646 120 15 H 1S 0.00967 0.04457 0.03402 0.02645 0.00710 121 2S 0.00581 0.02894 0.01332 0.02782 0.00656 122 16 C 1S -0.00105 0.00000 0.00028 0.00000 -0.00147 123 2S 0.02291 0.00000 0.00260 0.00000 0.02052 124 2PX 0.00000 0.00000 0.00000 -0.00093 0.00000 125 2PY 0.07729 0.00000 0.02763 0.00000 0.03407 126 2PZ 0.00000 0.00042 0.00000 0.00000 0.00000 127 3S 0.02762 0.00000 -0.01566 0.00000 0.01958 128 3PX 0.00000 0.00000 0.00000 -0.00257 0.00000 129 3PY 0.03407 0.00000 0.01958 0.00000 0.01442 130 3PZ 0.00000 -0.00123 0.00000 0.00000 0.00000 131 4XX -0.00056 0.00000 -0.00079 0.00000 -0.00111 132 4YY 0.00251 0.00000 0.00369 0.00000 0.00189 133 4ZZ -0.00064 0.00000 -0.00124 0.00000 -0.00167 134 4XY 0.00000 0.00000 0.00000 0.00074 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00104 0.00000 0.00000 0.00000 137 17 H 1S -0.00032 0.00000 -0.00122 -0.00112 -0.00278 138 2S -0.00464 -0.00003 -0.00090 -0.00407 -0.00870 139 18 H 1S -0.00033 -0.00008 -0.00222 -0.00056 -0.00202 140 2S -0.00487 -0.00081 -0.00793 -0.00243 -0.00760 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00009 -0.00007 -0.00001 143 2PX 0.00000 0.00000 -0.00006 -0.00019 -0.00004 144 2PY 0.00000 0.00000 0.00002 0.00004 -0.00002 145 2PZ 0.00000 0.00000 -0.00006 -0.00031 -0.00004 146 3S 0.00000 -0.00004 -0.00078 -0.00100 -0.00007 147 3PX -0.00001 -0.00005 -0.00049 -0.00116 -0.00026 148 3PY 0.00000 -0.00001 0.00015 0.00019 -0.00015 149 3PZ -0.00001 0.00002 -0.00046 -0.00169 -0.00024 150 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 151 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00001 0.00002 0.00000 155 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 156 20 O 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 0.00002 -0.00001 -0.00002 159 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 160 2PZ 0.00000 0.00000 0.00001 0.00002 -0.00001 161 3S 0.00000 0.00000 0.00006 -0.00005 -0.00001 162 3PX 0.00000 0.00001 0.00035 -0.00009 -0.00017 163 3PY 0.00000 0.00000 -0.00004 -0.00024 -0.00002 164 3PZ 0.00000 0.00000 0.00015 0.00012 -0.00007 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00001 -0.00004 0.00000 173 2PX 0.00000 0.00000 -0.00002 -0.00005 0.00000 174 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 175 2PZ 0.00000 0.00000 -0.00003 -0.00006 0.00001 176 3S 0.00000 0.00000 -0.00008 -0.00026 0.00001 177 3PX 0.00002 0.00001 0.00016 0.00044 0.00013 178 3PY 0.00000 0.00000 0.00001 -0.00001 -0.00001 179 3PZ 0.00001 0.00000 -0.00013 -0.00058 0.00006 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00002 0.00001 0.00001 188 23 H 1S 0.00000 0.00000 -0.00008 -0.00006 0.00000 189 2S -0.00001 0.00000 -0.00056 0.00109 -0.00010 111 112 113 114 115 111 3PZ 0.09073 112 4XX 0.00000 0.00114 113 4YY 0.00000 -0.00011 0.00121 114 4ZZ 0.00000 -0.00006 -0.00011 0.00105 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00096 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00548 0.00438 -0.00079 -0.00093 0.00195 119 2S 0.00407 0.00431 -0.00101 -0.00230 0.00042 120 15 H 1S 0.02918 0.00062 -0.00087 0.00099 0.00087 121 2S 0.02844 0.00050 -0.00155 0.00172 0.00021 122 16 C 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 123 2S 0.00000 -0.00023 0.00250 -0.00022 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00114 125 2PY 0.00000 -0.00056 0.00251 -0.00064 0.00000 126 2PZ -0.00123 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00079 0.00369 -0.00124 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00074 129 3PY 0.00000 -0.00111 0.00189 -0.00167 0.00000 130 3PZ -0.00415 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 132 4YY 0.00000 -0.00001 -0.00002 -0.00001 0.00000 133 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00016 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00072 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00020 0.00000 0.00002 0.00000 0.00005 138 2S -0.00031 -0.00005 -0.00016 0.00020 0.00028 139 18 H 1S -0.00076 0.00000 0.00003 0.00000 0.00003 140 2S -0.00160 0.00013 -0.00003 0.00003 0.00017 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00028 0.00000 0.00000 0.00000 0.00000 144 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00019 0.00000 0.00000 0.00000 0.00000 146 3S -0.00014 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00167 0.00001 0.00000 -0.00001 0.00000 148 3PY -0.00013 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00090 0.00000 0.00000 -0.00001 0.00000 150 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 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 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00012 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00008 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00010 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00005 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 179 3PZ -0.00007 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00002 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00006 0.00001 0.00000 0.00000 0.00000 116 117 118 119 120 116 4XZ 0.00130 117 4YZ 0.00000 0.00091 118 14 H 1S 0.00104 0.00021 0.21593 119 2S 0.00029 0.00003 0.11187 0.16629 120 15 H 1S 0.00338 0.00098 -0.00052 -0.00841 0.21529 121 2S 0.00078 0.00021 -0.00818 -0.02546 0.11394 122 16 C 1S 0.00000 0.00000 0.00000 0.00009 0.00000 123 2S 0.00000 0.00000 -0.00011 -0.00166 -0.00013 124 2PX 0.00000 0.00000 -0.00012 -0.00196 -0.00008 125 2PY 0.00000 0.00000 -0.00032 -0.00464 -0.00033 126 2PZ 0.00000 0.00104 0.00000 -0.00003 -0.00008 127 3S 0.00000 0.00000 -0.00122 -0.00090 -0.00222 128 3PX 0.00000 0.00000 -0.00112 -0.00408 -0.00056 129 3PY 0.00000 0.00000 -0.00278 -0.00870 -0.00202 130 3PZ 0.00000 0.00072 -0.00020 -0.00031 -0.00076 131 4XX 0.00000 0.00000 0.00000 -0.00005 0.00000 132 4YY 0.00000 0.00000 0.00002 -0.00016 0.00003 133 4ZZ 0.00000 0.00000 0.00000 0.00020 0.00000 134 4XY 0.00000 0.00000 0.00005 0.00028 0.00003 135 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 136 4YZ 0.00000 -0.00012 0.00000 0.00002 0.00003 137 17 H 1S 0.00000 0.00000 -0.00003 -0.00165 0.00000 138 2S -0.00001 0.00002 -0.00165 -0.00908 0.00041 139 18 H 1S 0.00000 0.00003 0.00000 0.00041 -0.00005 140 2S -0.00003 0.00015 0.00038 0.00361 -0.00202 141 19 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 142 2S 0.00000 0.00000 0.00000 0.00014 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00058 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00128 0.00000 146 3S 0.00000 0.00000 -0.00014 0.00092 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00353 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00007 0.00000 149 3PZ 0.00000 0.00000 -0.00002 0.00672 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 -0.00008 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 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 0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 161 3S 0.00000 0.00000 0.00000 0.00016 0.00000 162 3PX 0.00000 0.00000 0.00000 -0.00013 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00017 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00008 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 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00016 0.00000 173 2PX 0.00000 0.00000 0.00000 -0.00018 0.00000 174 2PY 0.00000 0.00000 0.00000 -0.00006 0.00000 175 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 176 3S 0.00000 0.00000 -0.00011 -0.00101 0.00000 177 3PX 0.00000 0.00000 0.00017 0.00046 0.00000 178 3PY 0.00000 0.00000 0.00009 0.00062 0.00000 179 3PZ 0.00000 0.00000 -0.00022 0.00006 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00004 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 182 4ZZ 0.00000 0.00000 0.00000 -0.00005 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 187 2S 0.00000 0.00000 0.00001 0.00025 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 -0.00038 0.00000 189 2S 0.00000 0.00000 0.00030 -0.00172 0.00000 121 122 123 124 125 121 2S 0.15893 122 16 C 1S 0.00013 2.05092 123 2S -0.00208 -0.01170 0.30682 124 2PX -0.00121 0.00000 0.00000 0.41187 125 2PY -0.00487 0.00000 0.00000 0.00000 0.38124 126 2PZ -0.00081 0.00000 0.00000 0.00000 0.00000 127 3S -0.00793 -0.03425 0.22724 0.00000 0.00000 128 3PX -0.00243 0.00000 0.00000 0.10595 0.00000 129 3PY -0.00760 0.00000 0.00000 0.00000 0.09886 130 3PZ -0.00160 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00013 -0.00141 0.00014 0.00000 0.00000 132 4YY -0.00003 -0.00123 -0.00365 0.00000 0.00000 133 4ZZ 0.00003 -0.00129 -0.00249 0.00000 0.00000 134 4XY 0.00017 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00003 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00015 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00038 -0.00170 0.02784 0.07933 0.01254 138 2S 0.00361 -0.00043 0.00951 0.05033 0.00744 139 18 H 1S -0.00202 -0.00166 0.02734 0.04267 0.00966 140 2S -0.00835 -0.00064 0.00994 0.02851 0.00580 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 0.00004 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00001 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 O 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 0.00000 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 -0.00001 -0.00010 0.00000 162 3PX -0.00001 0.00000 -0.00005 -0.00014 -0.00001 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ -0.00001 0.00000 -0.00002 -0.00010 -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 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00002 0.00000 -0.00002 -0.00006 0.00000 177 3PX -0.00002 0.00000 0.00002 0.00014 0.00002 178 3PY -0.00001 0.00000 0.00000 0.00003 0.00000 179 3PZ 0.00000 0.00000 -0.00001 -0.00013 0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 0.00008 0.00000 -0.00002 0.00018 -0.00001 126 127 128 129 130 126 2PZ 0.38896 127 3S 0.00000 0.30210 128 3PX 0.00000 0.00000 0.08585 129 3PY 0.00000 0.00000 0.00000 0.08588 130 3PZ 0.10249 0.00000 0.00000 0.00000 0.09074 131 4XX 0.00000 -0.00022 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00323 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00010 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00673 0.03034 0.05115 0.00786 0.00549 138 2S 0.00404 -0.00477 0.04890 0.00646 0.00408 139 18 H 1S 0.04456 0.03402 0.02647 0.00709 0.02917 140 2S 0.02893 0.01332 0.02783 0.00655 0.02844 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 0.00002 -0.00001 -0.00002 0.00000 144 2PY 0.00000 0.00000 -0.00002 0.00000 0.00001 145 2PZ 0.00000 0.00001 0.00002 -0.00001 0.00000 146 3S 0.00000 0.00006 -0.00005 -0.00001 0.00012 147 3PX 0.00001 0.00035 -0.00009 -0.00017 0.00008 148 3PY 0.00000 -0.00004 -0.00024 -0.00002 0.00010 149 3PZ 0.00000 0.00015 0.00012 -0.00007 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00009 -0.00007 -0.00001 0.00001 158 2PX 0.00000 -0.00006 -0.00019 -0.00004 0.00028 159 2PY 0.00000 0.00002 0.00004 -0.00002 -0.00002 160 2PZ 0.00000 -0.00006 -0.00031 -0.00004 0.00019 161 3S -0.00004 -0.00078 -0.00100 -0.00007 -0.00014 162 3PX -0.00005 -0.00049 -0.00116 -0.00027 0.00167 163 3PY -0.00001 0.00015 0.00019 -0.00015 -0.00013 164 3PZ 0.00002 -0.00046 -0.00169 -0.00024 0.00090 165 4XX 0.00000 -0.00001 -0.00001 -0.00001 0.00002 166 4YY 0.00000 0.00001 0.00002 0.00000 -0.00001 167 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00001 0.00002 0.00000 0.00001 170 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00001 -0.00004 0.00000 0.00000 173 2PX 0.00000 -0.00002 -0.00005 0.00000 -0.00001 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 -0.00003 -0.00006 0.00001 0.00000 176 3S 0.00000 -0.00008 -0.00026 0.00001 -0.00001 177 3PX 0.00001 0.00016 0.00044 0.00013 0.00005 178 3PY 0.00000 0.00001 -0.00001 -0.00001 0.00002 179 3PZ 0.00000 -0.00013 -0.00058 0.00006 -0.00007 180 4XX 0.00000 0.00001 0.00000 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 0.00001 0.00001 0.00002 188 23 H 1S 0.00000 -0.00008 -0.00006 0.00000 0.00000 189 2S 0.00000 -0.00056 0.00109 -0.00010 0.00006 131 132 133 134 135 131 4XX 0.00113 132 4YY -0.00011 0.00121 133 4ZZ -0.00006 -0.00011 0.00105 134 4XY 0.00000 0.00000 0.00000 0.00096 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00130 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00438 -0.00079 -0.00093 0.00195 0.00105 138 2S 0.00431 -0.00101 -0.00230 0.00042 0.00029 139 18 H 1S 0.00062 -0.00087 0.00098 0.00087 0.00338 140 2S 0.00050 -0.00155 0.00172 0.00021 0.00078 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00001 0.00000 -0.00001 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00091 137 17 H 1S 0.00021 0.21593 138 2S 0.00003 0.11187 0.16628 139 18 H 1S 0.00098 -0.00052 -0.00841 0.21529 140 2S 0.00021 -0.00817 -0.02546 0.11394 0.15893 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00001 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 3S 0.00000 0.00000 0.00016 0.00000 0.00000 147 3PX 0.00000 0.00000 -0.00013 0.00000 -0.00001 148 3PY 0.00000 0.00000 0.00017 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00008 0.00000 -0.00001 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 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 157 2S 0.00000 0.00000 0.00014 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00058 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00128 0.00000 0.00000 161 3S 0.00000 -0.00014 0.00092 0.00000 0.00004 162 3PX 0.00000 0.00000 0.00353 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00007 0.00000 0.00000 164 3PZ 0.00000 -0.00002 0.00671 0.00000 -0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 -0.00008 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00005 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00016 0.00000 0.00000 173 2PX 0.00000 0.00000 -0.00018 0.00000 0.00000 174 2PY 0.00000 0.00000 -0.00006 0.00000 0.00000 175 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 176 3S 0.00000 -0.00011 -0.00101 0.00000 0.00002 177 3PX 0.00000 0.00017 0.00046 0.00000 -0.00002 178 3PY 0.00000 0.00009 0.00062 0.00000 -0.00001 179 3PZ 0.00000 -0.00022 0.00006 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00004 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00005 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 187 2S 0.00000 0.00001 0.00025 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 -0.00038 0.00000 0.00000 189 2S 0.00000 0.00030 -0.00172 0.00000 0.00008 141 142 143 144 145 141 19 O 1S 2.07557 142 2S -0.04159 0.50359 143 2PX 0.00000 0.00000 0.64791 144 2PY 0.00000 0.00000 0.00000 0.66562 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.71651 146 3S -0.04102 0.45246 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.20361 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21182 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.23211 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 -0.00299 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 O 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 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 -0.00009 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00002 0.00039 0.00000 -0.00113 0.00000 162 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 163 3PY 0.00002 -0.00063 0.00000 -0.00629 0.00000 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 0.00001 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 C 1S 0.00000 -0.00001 -0.00005 -0.00022 -0.00005 172 2S -0.00001 0.00022 0.00251 0.01256 0.00249 173 2PX -0.00012 0.00238 -0.00016 0.01062 0.00213 174 2PY -0.00042 0.00832 0.00934 0.02341 0.01090 175 2PZ -0.00012 0.00236 0.00233 0.01134 -0.00004 176 3S 0.00106 -0.01601 0.00165 0.01000 0.00124 177 3PX 0.00013 -0.00145 0.00018 0.00431 0.00176 178 3PY -0.00015 0.00066 0.00390 0.00085 0.00528 179 3PZ 0.00011 -0.00118 0.00263 0.00439 0.00255 180 4XX 0.00001 -0.00028 0.00005 0.00007 0.00031 181 4YY -0.00008 0.00199 0.00137 -0.00048 0.00163 182 4ZZ 0.00001 -0.00022 0.00030 0.00008 0.00002 183 4XY -0.00004 0.00093 -0.00007 0.00225 0.00135 184 4XZ -0.00001 0.00019 -0.00001 0.00099 -0.00001 185 4YZ -0.00005 0.00114 0.00132 0.00250 -0.00012 186 22 H 1S 0.00000 -0.00005 -0.00023 -0.00003 0.00003 187 2S 0.00006 -0.00107 -0.00553 -0.00102 0.00091 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00026 189 2S 0.00005 -0.00073 0.00089 -0.00090 -0.00756 146 147 148 149 150 146 3S 0.75617 147 3PX 0.00000 0.26577 148 3PY 0.00000 0.00000 0.26980 149 3PZ 0.00000 0.00000 0.00000 0.30850 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 -0.00451 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 O 1S -0.00002 0.00000 0.00002 0.00000 0.00000 157 2S 0.00039 0.00000 -0.00063 0.00000 0.00000 158 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 159 2PY -0.00113 0.00000 -0.00629 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00014 0.00000 161 3S 0.00661 0.00000 -0.00516 0.00000 -0.00002 162 3PX 0.00000 0.00052 0.00000 0.00000 0.00000 163 3PY -0.00516 0.00000 -0.02518 0.00000 -0.00006 164 3PZ 0.00000 0.00000 0.00000 0.00163 0.00000 165 4XX -0.00002 0.00000 -0.00006 0.00000 0.00000 166 4YY -0.00029 0.00000 0.00002 0.00000 0.00000 167 4ZZ 0.00002 0.00000 -0.00005 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 C 1S 0.00084 -0.00032 -0.00300 -0.00029 0.00000 172 2S -0.01440 0.00325 0.02932 0.00287 -0.00010 173 2PX 0.00278 -0.00392 0.01402 0.00123 -0.00008 174 2PY 0.00788 0.00863 0.01969 0.01198 -0.00038 175 2PZ 0.00307 0.00160 0.01545 -0.00395 -0.00003 176 3S -0.06227 0.00174 0.02200 -0.00041 0.00031 177 3PX -0.00434 0.00062 0.00668 0.00232 -0.00032 178 3PY -0.00312 0.00456 -0.00009 0.00761 -0.00014 179 3PZ -0.00504 0.00430 0.00682 0.00837 -0.00005 180 4XX -0.00147 -0.00113 0.00041 0.00137 0.00003 181 4YY 0.00617 0.00172 -0.00079 0.00233 -0.00010 182 4ZZ -0.00165 0.00131 0.00022 -0.00138 -0.00003 183 4XY 0.00069 0.00056 0.00092 0.00087 0.00000 184 4XZ 0.00008 0.00004 0.00063 0.00003 0.00000 185 4YZ 0.00088 0.00085 0.00103 0.00059 -0.00006 186 22 H 1S -0.00165 -0.00522 -0.00040 0.00076 0.00010 187 2S -0.00220 -0.02178 -0.00267 0.00434 0.00072 188 23 H 1S -0.00186 0.00062 -0.00064 -0.00614 -0.00001 189 2S -0.00585 0.00420 -0.00312 -0.03003 -0.00022 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 O 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 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00029 0.00002 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00002 -0.00005 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00003 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 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00036 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 156 157 158 159 160 156 20 O 1S 2.07557 157 2S -0.04159 0.50359 158 2PX 0.00000 0.00000 0.64791 159 2PY 0.00000 0.00000 0.00000 0.66560 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.71653 161 3S -0.04102 0.45246 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.20361 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21181 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.23212 165 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 166 4YY -0.00042 -0.00456 0.00000 0.00000 0.00000 167 4ZZ -0.00047 -0.00299 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 C 1S 0.00000 -0.00001 -0.00005 -0.00022 -0.00005 172 2S -0.00001 0.00022 0.00251 0.01257 0.00249 173 2PX -0.00012 0.00238 -0.00016 0.01062 0.00213 174 2PY -0.00042 0.00832 0.00934 0.02342 0.01090 175 2PZ -0.00012 0.00236 0.00233 0.01134 -0.00004 176 3S 0.00106 -0.01601 0.00165 0.01000 0.00124 177 3PX 0.00013 -0.00145 0.00018 0.00431 0.00176 178 3PY -0.00015 0.00066 0.00390 0.00085 0.00528 179 3PZ 0.00011 -0.00118 0.00263 0.00439 0.00255 180 4XX 0.00001 -0.00028 0.00005 0.00007 0.00031 181 4YY -0.00008 0.00199 0.00137 -0.00048 0.00163 182 4ZZ 0.00001 -0.00022 0.00030 0.00008 0.00003 183 4XY -0.00004 0.00093 -0.00007 0.00225 0.00135 184 4XZ -0.00001 0.00019 -0.00001 0.00099 -0.00001 185 4YZ -0.00005 0.00114 0.00132 0.00250 -0.00012 186 22 H 1S 0.00000 -0.00005 -0.00023 -0.00003 0.00003 187 2S 0.00006 -0.00107 -0.00553 -0.00102 0.00091 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00026 189 2S 0.00005 -0.00073 0.00089 -0.00090 -0.00755 161 162 163 164 165 161 3S 0.75618 162 3PX 0.00000 0.26578 163 3PY 0.00000 0.00000 0.26979 164 3PZ 0.00000 0.00000 0.00000 0.30851 165 4XX -0.00294 0.00000 0.00000 0.00000 0.00104 166 4YY -0.01283 0.00000 0.00000 0.00000 -0.00011 167 4ZZ -0.00451 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 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00084 -0.00032 -0.00300 -0.00029 0.00000 172 2S -0.01440 0.00325 0.02932 0.00287 -0.00010 173 2PX 0.00278 -0.00392 0.01402 0.00123 -0.00008 174 2PY 0.00788 0.00863 0.01971 0.01197 -0.00038 175 2PZ 0.00307 0.00160 0.01544 -0.00395 -0.00003 176 3S -0.06227 0.00174 0.02200 -0.00041 0.00031 177 3PX -0.00434 0.00062 0.00668 0.00232 -0.00032 178 3PY -0.00312 0.00456 -0.00009 0.00760 -0.00014 179 3PZ -0.00503 0.00430 0.00681 0.00838 -0.00005 180 4XX -0.00147 -0.00113 0.00041 0.00137 0.00003 181 4YY 0.00617 0.00172 -0.00079 0.00233 -0.00010 182 4ZZ -0.00165 0.00131 0.00022 -0.00138 -0.00003 183 4XY 0.00069 0.00056 0.00092 0.00087 0.00000 184 4XZ 0.00008 0.00004 0.00063 0.00003 0.00000 185 4YZ 0.00088 0.00085 0.00103 0.00059 -0.00006 186 22 H 1S -0.00165 -0.00522 -0.00040 0.00076 0.00010 187 2S -0.00220 -0.02178 -0.00266 0.00434 0.00072 188 23 H 1S -0.00186 0.00062 -0.00064 -0.00614 -0.00001 189 2S -0.00585 0.00420 -0.00312 -0.03002 -0.00022 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00037 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42804 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42488 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08273 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03335 0.09740 0.00000 0.00386 187 2S -0.00112 0.01682 0.05688 0.00000 0.00314 188 23 H 1S -0.00189 0.03298 0.00488 0.00000 0.09572 189 2S -0.00105 0.01599 0.00409 0.00000 0.05686 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03985 0.04872 0.00000 0.00026 0.00896 187 2S 0.02109 0.04010 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 189 2S 0.03018 0.00184 0.00000 0.02576 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11454 0.16572 188 23 H 1S -0.00073 -0.01185 0.22401 189 2S -0.01284 -0.04733 0.12138 0.19878 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50002 7 3PX 0.32196 8 3PY 0.20204 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61236 19 2PY 0.72535 20 2PZ 0.68244 21 3S 0.59620 22 3PX 0.32767 23 3PY 0.24311 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72536 35 2PZ 0.68244 36 3S 0.59619 37 3PX 0.32768 38 3PY 0.24310 39 3PZ 0.25796 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64895 49 2PY 0.74796 50 2PZ 0.68315 51 3S 0.50002 52 3PX 0.32197 53 3PY 0.20202 54 3PZ 0.30110 55 4XX -0.01176 56 4YY 0.00154 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59317 68 2PY 0.75710 69 2PZ 0.65429 70 3S 0.49498 71 3PX 0.25385 72 3PY 0.17400 73 3PZ 0.26762 74 4XX -0.00742 75 4YY 0.00527 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52971 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59317 85 2PY 0.75708 86 2PZ 0.65431 87 3S 0.49498 88 3PX 0.25386 89 3PY 0.17399 90 3PZ 0.26763 91 4XX -0.00743 92 4YY 0.00526 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52970 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58935 109 3PX 0.33284 110 3PY 0.27010 111 3PZ 0.28727 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00968 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32146 120 15 H 1S 0.52953 121 2S 0.32409 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68460 126 2PZ 0.69614 127 3S 0.58934 128 3PX 0.33283 129 3PY 0.27009 130 3PZ 0.28728 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00969 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32148 139 18 H 1S 0.52953 140 2S 0.32409 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96358 145 2PZ 1.01234 146 3S 1.00625 147 3PX 0.52122 148 3PY 0.55961 149 3PZ 0.56877 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96356 160 2PZ 1.01236 161 3S 1.00625 162 3PX 0.52122 163 3PY 0.55959 164 3PZ 0.56879 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73002 174 2PY 0.53059 175 2PZ 0.72492 176 3S 0.45533 177 3PX 0.24765 178 3PY 0.09849 179 3PZ 0.23700 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54013 187 2S 0.30933 188 23 H 1S 0.54160 189 2S 0.31784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906258 0.553404 -0.043943 0.509928 0.367131 -0.051752 2 C 0.553404 4.999285 -0.022711 -0.043944 -0.052128 0.006077 3 C -0.043943 -0.022711 4.999252 0.553431 0.006077 -0.052126 4 C 0.509928 -0.043944 0.553431 4.906204 -0.051750 0.367130 5 H 0.367131 -0.052128 0.006077 -0.051750 0.624219 -0.007408 6 H -0.051752 0.006077 -0.052126 0.367130 -0.007408 0.624219 7 C -0.016902 0.109666 -0.006325 -0.022831 0.000631 -0.000074 8 H -0.004215 -0.018630 0.001041 0.002106 0.000298 0.000020 9 C -0.022838 -0.006325 0.109652 -0.016886 -0.000074 0.000631 10 H 0.002107 0.001041 -0.018623 -0.004214 0.000020 0.000298 11 H 0.007379 0.000137 0.361913 -0.042415 -0.000145 -0.007995 12 H -0.042416 0.361914 0.000137 0.007379 -0.007994 -0.000145 13 C -0.031232 -0.033021 0.374478 -0.023519 -0.000156 0.005698 14 H 0.001074 0.001388 -0.033820 0.003492 0.000017 -0.000199 15 H 0.001687 0.002385 -0.039431 -0.005861 -0.000001 -0.000050 16 C -0.023518 0.374474 -0.033026 -0.031229 0.005698 -0.000156 17 H 0.003493 -0.033812 0.001390 0.001073 -0.000199 0.000017 18 H -0.005865 -0.039437 0.002383 0.001689 -0.000050 -0.000001 19 O 0.000474 -0.000389 -0.010794 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010799 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000062 0.000715 0.000714 -0.000062 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016902 -0.004215 -0.022838 0.002107 0.007379 -0.042416 2 C 0.109666 -0.018630 -0.006325 0.001041 0.000137 0.361914 3 C -0.006325 0.001041 0.109652 -0.018623 0.361913 0.000137 4 C -0.022831 0.002106 -0.016886 -0.004214 -0.042415 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 7 C 4.923715 0.381033 0.490221 -0.042178 0.001099 -0.008904 8 H 0.381033 0.540700 -0.042178 -0.000192 -0.000034 -0.000381 9 C 0.490221 -0.042178 4.923717 0.381030 -0.008900 0.001100 10 H -0.042178 -0.000192 0.381030 0.540692 -0.000379 -0.000034 11 H 0.001099 -0.000034 -0.008900 -0.000379 0.613634 -0.000004 12 H -0.008904 -0.000381 0.001100 -0.000034 -0.000004 0.613632 13 C -0.014419 0.000286 -0.004116 0.000460 -0.051200 0.005215 14 H 0.000553 -0.000050 -0.010513 0.000522 -0.000665 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000657 -0.000112 16 C -0.004125 0.000461 -0.014423 0.000286 0.005215 -0.051199 17 H -0.010502 0.000522 0.000553 -0.000050 -0.000156 -0.000667 18 H 0.002065 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O -0.039177 0.002500 0.230649 -0.036732 0.000523 -0.000011 20 O 0.230646 -0.036733 -0.039176 0.002500 -0.000011 0.000524 21 C -0.058176 0.005649 -0.058174 0.005649 -0.000038 -0.000038 22 H 0.003982 0.000081 0.003982 0.000081 0.000000 0.000000 23 H 0.004888 -0.000394 0.004888 -0.000394 0.000009 0.000009 13 14 15 16 17 18 1 C -0.031232 0.001074 0.001687 -0.023518 0.003493 -0.005865 2 C -0.033021 0.001388 0.002385 0.374474 -0.033812 -0.039437 3 C 0.374478 -0.033820 -0.039431 -0.033026 0.001390 0.002383 4 C -0.023519 0.003492 -0.005861 -0.031229 0.001073 0.001689 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014419 0.000553 0.000341 -0.004125 -0.010502 0.002065 8 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 9 C -0.004116 -0.010513 0.002064 -0.014423 0.000553 0.000341 10 H 0.000460 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051200 -0.000665 -0.000657 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051199 -0.000667 -0.000656 13 C 5.060596 0.352742 0.375818 0.333679 -0.027677 -0.034060 14 H 0.352742 0.605951 -0.042570 -0.027675 -0.012412 0.004406 15 H 0.375818 -0.042570 0.602097 -0.034061 0.004404 -0.012447 16 C 0.333679 -0.027675 -0.034061 5.060580 0.352750 0.375820 17 H -0.027677 -0.012412 0.004404 0.352750 0.605942 -0.042567 18 H -0.034060 0.004406 -0.012447 0.375820 -0.042567 0.602093 19 O -0.004501 0.013085 0.000029 0.000321 0.000123 -0.000028 20 O 0.000320 0.000124 -0.000028 -0.004494 0.013074 0.000029 21 C -0.000449 -0.000292 -0.000014 -0.000448 -0.000291 -0.000014 22 H 0.000065 0.000259 -0.000002 0.000066 0.000259 -0.000002 23 H 0.000523 -0.001805 0.000088 0.000521 -0.001802 0.000088 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 2 C -0.000389 -0.010799 0.000260 -0.000074 0.000715 3 C -0.010794 -0.000388 0.000260 -0.000074 0.000714 4 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039177 0.230646 -0.058176 0.003982 0.004888 8 H 0.002500 -0.036733 0.005649 0.000081 -0.000394 9 C 0.230649 -0.039176 -0.058174 0.003982 0.004888 10 H -0.036732 0.002500 0.005649 0.000081 -0.000394 11 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 12 H -0.000011 0.000524 -0.000038 0.000000 0.000009 13 C -0.004501 0.000320 -0.000449 0.000065 0.000523 14 H 0.013085 0.000124 -0.000292 0.000259 -0.001805 15 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 16 C 0.000321 -0.004494 -0.000448 0.000066 0.000521 17 H 0.000123 0.013074 -0.000291 0.000259 -0.001802 18 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 19 O 8.190561 -0.042486 0.255652 -0.035470 -0.050944 20 O -0.042486 8.190572 0.255655 -0.035471 -0.050945 21 C 0.255652 0.255655 4.669068 0.366226 0.360620 22 H -0.035470 -0.035471 0.366226 0.618296 -0.072752 23 H -0.050944 -0.050945 0.360620 -0.072752 0.665540 Mulliken charges: 1 1 C -0.110652 2 C -0.149477 3 C -0.149466 4 C -0.110654 5 H 0.115826 6 H 0.115828 7 C 0.074773 8 H 0.168164 9 C 0.074774 10 H 0.168164 11 H 0.122802 12 H 0.122808 13 C -0.285532 14 H 0.146544 15 H 0.146375 16 C -0.285518 17 H 0.146533 18 H 0.146381 19 O -0.473953 20 O -0.473955 21 C 0.199146 22 H 0.150535 23 H 0.140555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C -0.026669 3 C -0.026664 4 C 0.005173 7 C 0.242937 9 C 0.242938 13 C 0.007387 16 C 0.007396 19 O -0.473953 20 O -0.473955 21 C 0.490236 Electronic spatial extent (au): = 1462.8708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0618 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5924 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5894 YY= -1.7850 ZZ= 3.3744 XY= 0.0000 XZ= 2.5924 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3315 YYY= -0.0011 ZZZ= -4.5899 XYY= -4.5858 XXY= 0.0011 XXZ= 2.3235 XZZ= 4.2929 YZZ= 0.0003 YYZ= -4.6297 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3383 YYYY= -454.0207 ZZZZ= -400.8097 XXXY= 0.0009 XXXZ= 25.2462 YYYX= -0.0018 YYYZ= 0.0010 ZZZX= -1.4223 ZZZY= -0.0017 XXYY= -270.3047 XXZZ= -230.4587 YYZZ= -137.0171 XXYZ= 0.0017 YYXZ= 2.4753 ZZXY= -0.0006 N-N= 6.505341554884D+02 E-N=-2.466036830439D+03 KE= 4.958567236305D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026216 2 O -19.176831 29.026287 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186435 15.890008 7 O -10.186414 15.884506 8 O -10.180369 15.882764 9 O -10.180193 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885790 12 O -1.107169 2.296508 13 O -1.013195 2.785727 14 O -0.829084 1.400527 15 O -0.765909 1.721684 16 O -0.733696 1.473754 17 O -0.728677 1.513929 18 O -0.643758 1.895234 19 O -0.614529 1.756540 20 O -0.603988 1.457200 21 O -0.584676 1.408521 22 O -0.532374 1.336081 23 O -0.511540 1.178824 24 O -0.494177 0.996028 25 O -0.470196 1.352492 26 O -0.446711 1.573915 27 O -0.443553 1.142960 28 O -0.441046 1.573821 29 O -0.405580 1.357446 30 O -0.397903 1.212974 31 O -0.389635 1.719132 32 O -0.384147 1.292303 33 O -0.373290 1.575108 34 O -0.355257 2.366621 35 O -0.348818 1.413668 36 O -0.328580 1.796924 37 O -0.319424 1.470138 38 O -0.317079 1.391308 39 O -0.286259 1.368463 40 O -0.198005 1.279522 41 O -0.185597 1.798740 42 V -0.006986 1.479531 43 V 0.010188 1.673710 44 V 0.083786 0.940066 45 V 0.112325 0.984498 46 V 0.119133 1.770422 47 V 0.122468 1.842634 48 V 0.123158 0.999992 49 V 0.135170 1.073438 50 V 0.144244 1.535429 51 V 0.145258 1.041204 52 V 0.163941 1.653350 53 V 0.171442 1.388413 54 V 0.177647 1.367788 55 V 0.192700 1.270979 56 V 0.197770 2.353341 57 V 0.203001 1.219667 58 V 0.228882 1.314434 59 V 0.236118 1.143573 60 V 0.242720 1.412626 61 V 0.249116 1.439823 62 V 0.304390 1.683471 63 V 0.313625 1.479594 64 V 0.326617 1.752295 65 V 0.370133 2.525645 66 V 0.432159 1.929588 67 V 0.473980 1.814289 68 V 0.477971 1.842657 69 V 0.491401 1.616031 70 V 0.508305 2.036376 71 V 0.523167 2.095531 72 V 0.546531 2.522581 73 V 0.547872 1.755759 74 V 0.548668 2.108106 75 V 0.568906 2.371559 76 V 0.579345 2.171911 77 V 0.607435 2.323823 78 V 0.613354 1.950983 79 V 0.618226 1.942443 80 V 0.636306 2.358905 81 V 0.663090 2.521668 82 V 0.678634 2.532041 83 V 0.712831 2.399505 84 V 0.722927 2.418490 85 V 0.740942 2.512546 86 V 0.751900 2.579574 87 V 0.775362 2.174575 88 V 0.795748 2.393709 89 V 0.798773 2.614825 90 V 0.810706 2.533050 91 V 0.828474 2.500811 92 V 0.842103 2.285771 93 V 0.854433 2.766063 94 V 0.864505 2.706412 95 V 0.880607 2.597087 96 V 0.884450 2.489209 97 V 0.885198 2.710980 98 V 0.887089 2.868305 99 V 0.898055 2.577246 100 V 0.913850 2.700560 101 V 0.937167 2.656028 102 V 0.940302 2.589403 103 V 0.951235 2.714946 104 V 1.007937 2.256274 105 V 1.014391 2.336284 106 V 1.022952 2.836216 107 V 1.027247 2.464954 108 V 1.092087 3.076117 109 V 1.099204 2.654219 110 V 1.114142 2.823519 111 V 1.149208 2.616009 112 V 1.151868 2.999918 113 V 1.189458 2.470873 114 V 1.204053 2.548141 115 V 1.251268 2.394755 116 V 1.264392 2.522645 117 V 1.367266 2.620162 118 V 1.370455 2.851783 119 V 1.398335 2.557565 120 V 1.427052 2.655180 121 V 1.432163 2.569740 122 V 1.438599 2.643811 123 V 1.475739 2.604532 124 V 1.492042 2.727382 125 V 1.526425 2.731799 126 V 1.585293 2.729113 127 V 1.639986 2.848139 128 V 1.661091 2.867839 129 V 1.720441 2.847370 130 V 1.723417 2.956412 131 V 1.758452 2.890039 132 V 1.770892 3.084049 133 V 1.794190 3.089685 134 V 1.860009 3.080344 135 V 1.877780 3.223064 136 V 1.885340 3.369060 137 V 1.908421 3.243933 138 V 1.935618 3.247704 139 V 1.958247 3.419480 140 V 1.976520 3.549605 141 V 1.978376 3.699710 142 V 1.981016 3.551306 143 V 2.000536 3.502445 144 V 2.019367 3.666434 145 V 2.041599 3.521310 146 V 2.088897 3.490913 147 V 2.120238 3.689754 148 V 2.140824 3.517925 149 V 2.160200 3.640585 150 V 2.230121 3.505981 151 V 2.254877 3.549641 152 V 2.262029 3.557639 153 V 2.279903 3.600184 154 V 2.291934 3.680177 155 V 2.309609 3.817535 156 V 2.318548 3.601912 157 V 2.371173 3.779161 158 V 2.401508 3.844965 159 V 2.434360 3.875095 160 V 2.448088 3.771393 161 V 2.451441 3.854190 162 V 2.484077 3.927506 163 V 2.522252 3.909248 164 V 2.545381 4.007349 165 V 2.598900 4.362538 166 V 2.627403 4.427861 167 V 2.645181 4.262199 168 V 2.675688 4.223223 169 V 2.692960 4.304452 170 V 2.694419 4.369065 171 V 2.736158 4.291617 172 V 2.765919 4.303035 173 V 2.803895 4.577659 174 V 2.866863 4.485888 175 V 2.879947 4.651916 176 V 2.944565 4.768116 177 V 3.105764 4.916554 178 V 3.131189 4.838731 179 V 4.006226 10.862478 180 V 4.105773 10.794557 181 V 4.127667 10.147713 182 V 4.252020 10.394627 183 V 4.268090 10.250207 184 V 4.362067 10.479363 185 V 4.370179 10.258844 186 V 4.448580 10.340583 187 V 4.489350 10.367748 188 V 4.649656 10.705344 189 V 4.874520 11.552616 Total kinetic energy from orbitals= 4.958567236305D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RB3LYP|6-31G(d)|C9H12O2|CYP15|22-Ja n-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity inte gral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.96 39788305,-0.187612125,0.0454157568|C,-1.0218306032,-0.8492227164,0.818 2639032|C,-1.0211160682,1.8798325473,0.8208028417|C,-1.9636140821,1.22 01417756,0.0467339796|H,-2.5297090765,-0.7272695096,-0.7116273738|H,-2 .5290850914,1.7615097429,-0.7092802401|C,0.8942125088,-0.1789085349,-0 .2957960699|H,0.6140899231,-0.828066699,-1.1085913129|C,0.8946687105,1 .210311185,-0.2945338368|H,0.6149435128,1.8611546463,-1.1061183145|H,- 0.9185718773,2.9600629421,0.7277347257|H,-0.9198462491,-1.9293333674,0 .7232183885|C,-0.5743968118,1.2930519261,2.1443275322|H,0.4087290725,1 .6969129898,2.4099959565|H,-1.2635315009,1.6554308889,2.9197796149|C,- 0.5749635417,-0.2651243519,2.142927102|H,0.4078010086,-0.6701634629,2. 4081472342|H,-1.2645798518,-0.6283871391,2.9175384213|O,1.9781556903,1 .6625785734,0.4549161313|O,1.977396577,-0.6332658751,0.4528286778|C,2. 5861034434,0.5139195462,1.0380176435|H,3.6628591957,0.5137588881,0.823 0843144|H,2.4185591618,0.5129856597,2.1238359245||Version=EM64W-G09Rev D.01|State=1-A|HF=-500.488669|RMSD=5.134e-009|RMSF=1.778e-006|Dipole=0 .1111186,0.0000465,-0.1023233|Quadrupole=-1.0470806,-1.3271137,2.37419 43,-0.0021537,2.0477541,-0.004006|PG=C01 [X(C9H12O2)]||@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 24 minutes 27.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 11:58:59 2018. 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures\Exercise_2_exo_TS_B3YLP_CPYX.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9639788305,-0.187612125,0.0454157568 C,0,-1.0218306032,-0.8492227164,0.8182639032 C,0,-1.0211160682,1.8798325473,0.8208028417 C,0,-1.9636140821,1.2201417756,0.0467339796 H,0,-2.5297090765,-0.7272695096,-0.7116273738 H,0,-2.5290850914,1.7615097429,-0.7092802401 C,0,0.8942125088,-0.1789085349,-0.2957960699 H,0,0.6140899231,-0.828066699,-1.1085913129 C,0,0.8946687105,1.210311185,-0.2945338368 H,0,0.6149435128,1.8611546463,-1.1061183145 H,0,-0.9185718773,2.9600629421,0.7277347257 H,0,-0.9198462491,-1.9293333674,0.7232183885 C,0,-0.5743968118,1.2930519261,2.1443275322 H,0,0.4087290725,1.6969129898,2.4099959565 H,0,-1.2635315009,1.6554308889,2.9197796149 C,0,-0.5749635417,-0.2651243519,2.142927102 H,0,0.4078010086,-0.6701634629,2.4081472342 H,0,-1.2645798518,-0.6283871391,2.9175384213 O,0,1.9781556903,1.6625785734,0.4549161313 O,0,1.977396577,-0.6332658751,0.4528286778 C,0,2.5861034434,0.5139195462,1.0380176435 H,0,3.6628591957,0.5137588881,0.8230843144 H,0,2.4185591618,0.5129856597,2.1238359245 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3155 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3157 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(14,23) 2.3501 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,23) 2.3503 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4536 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2862 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7791 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9719 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2226 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.249 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.65 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7263 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5325 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9692 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2218 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2523 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6553 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7177 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5328 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4543 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7792 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2856 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4755 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8173 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 106.8861 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1114 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 114.2776 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 108.9929 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8154 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4735 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 106.8882 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.113 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 108.9922 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 114.2781 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4906 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6872 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7301 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6689 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6653 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2794 calculate D2E/DX2 analytically ! ! A37 A(13,14,23) 123.5189 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.731 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4937 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6838 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6644 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.279 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6694 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 123.5086 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 106.8827 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 106.8824 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3905 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.7872 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.8871 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7873 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.887 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0602 calculate D2E/DX2 analytically ! ! A53 A(14,23,17) 60.4759 calculate D2E/DX2 analytically ! ! A54 A(14,23,21) 104.497 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 104.5041 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2523 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.678 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.433 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8368 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5889 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.4779 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0008 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1631 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1607 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0016 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.975 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5242 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.0795 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.9084 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4075 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -65.0372 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.6014 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.8995 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 51.6558 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.6228 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5756 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.9943 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0212 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9316 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3617 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5702 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6174 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.8127 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2459 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8441 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6759 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.586 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4283 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4817 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5208 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.979 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.0754 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.404 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9042 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 65.0415 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.9038 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.5965 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -51.6508 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5549 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.0153 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.604 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9187 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3485 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0321 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6319 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.7979 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.5828 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.001 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1739 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 115.1476 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1753 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0025 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -143.6761 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -115.1485 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 143.6787 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0001 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -109.4395 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 154.4516 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 5.6635 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 109.4379 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -5.6636 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -154.4544 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,23) -101.4965 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,23) 142.7815 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,23) 24.069 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0119 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7724 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.6875 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7443 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0161 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5562 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.7154 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5242 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0159 calculate D2E/DX2 analytically ! ! D80 D(13,14,23,17) -26.0292 calculate D2E/DX2 analytically ! ! D81 D(13,14,23,21) 72.6475 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,23) 101.4783 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,23) -24.0901 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,23) -142.8018 calculate D2E/DX2 analytically ! ! D85 D(16,17,23,14) 26.0381 calculate D2E/DX2 analytically ! ! D86 D(16,17,23,21) -72.6266 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 9.0679 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) 128.3878 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) -110.428 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -9.0679 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) -128.3876 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) 110.4281 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,14) 27.6364 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) 90.3227 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,14) -90.3231 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) -27.6369 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,14) 148.6566 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.6572 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 -1.963979 -0.187612 0.045416 2 6 0 -1.021831 -0.849223 0.818264 3 6 0 -1.021116 1.879833 0.820803 4 6 0 -1.963614 1.220142 0.046734 5 1 0 -2.529709 -0.727270 -0.711627 6 1 0 -2.529085 1.761510 -0.709280 7 6 0 0.894213 -0.178909 -0.295796 8 1 0 0.614090 -0.828067 -1.108591 9 6 0 0.894669 1.210311 -0.294534 10 1 0 0.614944 1.861155 -1.106118 11 1 0 -0.918572 2.960063 0.727735 12 1 0 -0.919846 -1.929333 0.723218 13 6 0 -0.574397 1.293052 2.144328 14 1 0 0.408729 1.696913 2.409996 15 1 0 -1.263532 1.655431 2.919780 16 6 0 -0.574964 -0.265124 2.142927 17 1 0 0.407801 -0.670163 2.408147 18 1 0 -1.264580 -0.628387 2.917538 19 8 0 1.978156 1.662579 0.454916 20 8 0 1.977397 -0.633266 0.452829 21 6 0 2.586103 0.513920 1.038018 22 1 0 3.662859 0.513759 0.823084 23 1 0 2.418559 0.512986 2.123836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386602 0.000000 3 C 2.400946 2.729057 0.000000 4 C 1.407755 2.400934 1.386606 0.000000 5 H 1.088299 2.151543 3.379523 2.165176 0.000000 6 H 2.165176 3.379516 2.151540 1.088299 2.488780 7 C 2.878499 2.315528 3.025507 3.200288 3.492400 8 H 2.896265 2.527737 3.705291 3.489197 3.170365 9 C 3.200253 3.025387 2.315700 2.878601 3.956583 10 H 3.489171 3.705189 2.527858 2.896364 4.091993 11 H 3.386192 3.811760 1.089071 2.140841 4.273634 12 H 2.140846 1.089070 3.811761 3.386189 2.468886 13 C 2.920400 2.558903 1.515120 2.516970 4.007671 14 H 3.843490 3.326097 2.145566 3.382356 4.924999 15 H 3.485599 3.278426 2.124812 2.988977 4.524111 16 C 2.516928 1.515122 2.558887 2.920341 3.490428 17 H 3.382410 2.145609 3.326251 3.843584 4.285466 18 H 2.988734 2.124770 3.278222 3.485287 3.844629 19 O 4.373937 3.929515 3.029307 3.987469 5.233836 20 O 3.987359 3.029116 3.929650 4.373968 4.656049 21 C 4.709634 3.863112 3.863280 4.709705 5.547373 22 H 5.723460 4.878941 4.879117 5.723539 6.499492 23 H 4.900746 3.923826 3.923969 4.900802 5.836390 6 7 8 9 10 6 H 0.000000 7 C 3.956660 0.000000 8 H 4.092054 1.077270 0.000000 9 C 3.492553 1.389220 2.212781 0.000000 10 H 3.170540 2.212797 2.689223 1.077271 0.000000 11 H 2.468865 3.766556 4.480075 2.719284 2.631024 12 H 4.273643 2.719042 2.630832 3.766384 4.479939 13 C 3.490464 3.205883 4.061173 2.848341 3.507516 14 H 4.285418 3.328019 4.335684 2.790591 3.525983 15 H 3.844861 4.284926 5.091267 3.897149 4.447341 16 C 4.007608 2.848382 3.507581 3.205923 4.061187 17 H 4.925108 2.790920 3.526321 3.328319 4.335959 18 H 4.523759 3.897170 4.447358 4.284924 5.091192 19 O 4.656217 2.264857 3.241689 1.392898 2.081972 20 O 5.233911 1.392899 2.081967 2.264868 3.241717 21 C 5.547494 2.263087 3.209002 2.263097 3.209024 22 H 6.499631 3.065467 3.850566 3.065475 3.850596 23 H 5.836484 2.942273 3.937400 2.942281 3.937409 11 12 13 14 15 11 H 0.000000 12 H 4.889399 0.000000 13 C 2.214524 3.538736 0.000000 14 H 2.487424 4.214261 1.095546 0.000000 15 H 2.574126 4.218238 1.098886 1.748730 0.000000 16 C 3.538738 2.214522 1.558177 2.211011 2.183153 17 H 4.214451 2.487396 2.211002 2.367077 2.909211 18 H 4.218049 2.574168 2.183148 2.909396 2.283819 19 O 3.185738 4.623011 3.083210 2.507312 4.072363 20 O 4.623226 3.185423 3.617115 3.423588 4.672001 21 C 4.285165 4.284888 3.437984 2.832447 4.434384 22 H 5.194517 5.194214 4.506364 3.808872 5.474383 23 H 4.367348 4.367105 3.093010 2.350104 3.936559 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098887 1.748737 0.000000 19 O 3.617159 3.423859 4.672084 0.000000 20 O 3.083262 2.507641 4.072497 2.295846 0.000000 21 C 3.438034 2.832721 4.434549 1.424439 1.424431 22 H 4.506416 3.809134 5.474568 2.072091 2.072086 23 H 3.093056 2.350281 3.936776 2.073840 2.073833 21 22 23 21 C 0.000000 22 H 1.097998 0.000000 23 H 1.098669 1.800066 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 -2.109589 -0.704002 -0.726617 2 6 0 -1.193934 -1.364522 0.078340 3 6 0 -1.194129 1.364535 0.078138 4 6 0 -2.109694 0.703752 -0.726713 5 1 0 -2.649215 -1.244608 -1.501823 6 1 0 -2.649422 1.244173 -1.501977 7 6 0 0.758509 -0.694681 -0.970924 8 1 0 0.506247 -1.344747 -1.792075 9 6 0 0.758503 0.694540 -0.971054 10 1 0 0.506205 1.344476 -1.792298 11 1 0 -1.088820 2.444706 -0.012501 12 1 0 -1.088466 -2.444693 -0.012107 13 6 0 -0.792276 0.779230 1.416614 14 1 0 0.181175 1.183688 1.714989 15 1 0 -1.507366 1.142155 2.167935 16 6 0 -0.792325 -0.778947 1.416773 17 1 0 0.181024 -1.183390 1.715507 18 1 0 -1.507649 -1.141665 2.167973 19 8 0 1.815872 1.147921 -0.185827 20 8 0 1.815876 -1.147924 -0.185614 21 6 0 2.404086 0.000051 0.418676 22 1 0 3.487498 0.000037 0.240302 23 1 0 2.199895 0.000149 1.498203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100629 1.0127478 0.9486873 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986546219086 -1.330371508986 -1.373106937279 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 -3.986546219086 -1.330371508986 -1.373106937279 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 -3.986546219086 -1.330371508986 -1.373106937279 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986546219086 -1.330371508986 -1.373106937279 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256207897436 -2.578572578457 0.148040253245 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 C2 Shell 6 SP 3 bf 17 - 20 -2.256207897436 -2.578572578457 0.148040253245 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 C2 Shell 7 SP 1 bf 21 - 24 -2.256207897436 -2.578572578457 0.148040253245 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256207897436 -2.578572578457 0.148040253245 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256576714423 2.578596852744 0.147658674821 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 10 SP 3 bf 32 - 35 -2.256576714423 2.578596852744 0.147658674821 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 11 SP 1 bf 36 - 39 -2.256576714423 2.578596852744 0.147658674821 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256576714423 2.578596852744 0.147658674821 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986744261782 1.329899067777 -1.373287889584 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 14 SP 3 bf 47 - 50 -3.986744261782 1.329899067777 -1.373287889584 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 15 SP 1 bf 51 - 54 -3.986744261782 1.329899067777 -1.373287889584 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986744261782 1.329899067777 -1.373287889584 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.006290846114 -2.351967870597 -2.838034754154 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.006290846114 -2.351967870597 -2.838034754154 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.006681421725 2.351145536099 -2.838324573039 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 -5.006681421725 2.351145536099 -2.838324573039 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.433373562929 -1.312756375391 -1.834780011556 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 1.433373562929 -1.312756375391 -1.834780011556 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 1.433373562929 -1.312756375391 -1.834780011556 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.433373562929 -1.312756375391 -1.834780011556 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.956667675404 -2.541203418767 -3.386530550825 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 0.956667675404 -2.541203418767 -3.386530550825 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.433362390404 1.312489647314 -1.835025392494 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 C9 Shell 28 SP 3 bf 83 - 86 1.433362390404 1.312489647314 -1.835025392494 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 C9 Shell 29 SP 1 bf 87 - 90 1.433362390404 1.312489647314 -1.835025392494 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.433362390404 1.312489647314 -1.835025392494 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.956588410959 2.540690821350 -3.386951546958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.956588410959 2.540690821350 -3.386951546958 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.057571734200 4.619824190966 -0.023623605087 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 -2.057571734200 4.619824190966 -0.023623605087 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.056902089428 -4.619799990419 -0.022878319525 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 -2.056902089428 -4.619799990419 -0.022878319525 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.497183984924 1.472532033788 2.677013151256 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 C13 Shell 38 SP 3 bf 104 - 107 -1.497183984924 1.472532033788 2.677013151256 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 C13 Shell 39 SP 1 bf 108 - 111 -1.497183984924 1.472532033788 2.677013151256 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.497183984924 1.472532033788 2.677013151256 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.342371654257 2.236845257810 3.240860399293 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.342371654257 2.236845257810 3.240860399293 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.848508331279 2.158359461503 4.096804129286 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.848508331279 2.158359461503 4.096804129286 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.497276393392 -1.471995765597 2.677313780726 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 C16 Shell 46 SP 3 bf 123 - 126 -1.497276393392 -1.471995765597 2.677313780726 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 C16 Shell 47 SP 1 bf 127 - 130 -1.497276393392 -1.471995765597 2.677313780726 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.497276393392 -1.471995765597 2.677313780726 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.342086673130 -2.236282565184 3.241839199719 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.342086673130 -2.236282565184 3.241839199719 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.849042863896 -2.157433647779 4.096874673363 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.849042863896 -2.157433647779 4.096874673363 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431500435920 2.169257121707 -0.351162466458 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 3.431500435920 2.169257121707 -0.351162466458 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 3.431500435920 2.169257121707 -0.351162466458 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431500435920 2.169257121707 -0.351162466458 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431509195769 -2.169262141510 -0.350760052471 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 O20 Shell 58 SP 3 bf 157 - 160 3.431509195769 -2.169262141510 -0.350760052471 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 O20 Shell 59 SP 1 bf 161 - 164 3.431509195769 -2.169262141510 -0.350760052471 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431509195769 -2.169262141510 -0.350760052471 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543064518729 0.000097096062 0.791182223549 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 C21 Shell 62 SP 3 bf 172 - 175 4.543064518729 0.000097096062 0.791182223549 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 C21 Shell 63 SP 1 bf 176 - 179 4.543064518729 0.000097096062 0.791182223549 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543064518729 0.000097096062 0.791182223549 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.590416992876 0.000069857966 0.454104813142 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.590416992876 0.000069857966 0.454104813142 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.157198820403 0.000281709948 2.831193170101 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 4.157198820403 0.000281709948 2.831193170101 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 650.5341554884 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: "H:\Transition structures\Exercise_2_exo_TS_B3YLP_CPYX.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) = -500.488668995 A.U. after 1 cycles NFock= 1 Conv=0.38D-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 8.74D+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 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 9.70D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37046 1.39833 1.42705 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16020 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27990 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00086 -0.00079 0.00019 0.00040 0.00110 7 3PX 0.00035 -0.00030 0.00024 -0.00002 0.00054 8 3PY 0.00027 0.00003 0.00025 -0.00017 0.00035 9 3PZ 0.00025 -0.00014 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 16 2 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00010 -0.00011 0.00012 -0.00041 0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00086 0.00077 -0.00079 0.00149 -0.00368 22 3PX -0.00005 -0.00012 -0.00019 0.00090 -0.00076 23 3PY -0.00040 0.00028 -0.00067 0.00037 -0.00137 24 3PZ -0.00009 -0.00022 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00022 32 2S -0.00015 -0.00004 0.00012 -0.00041 -0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00114 0.00013 -0.00079 0.00147 0.00369 37 3PX -0.00003 -0.00013 -0.00019 0.00090 0.00076 38 3PY -0.00049 0.00000 0.00067 -0.00036 -0.00137 39 3PZ -0.00006 -0.00023 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 41 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 47 2S 0.00011 0.00003 -0.00007 -0.00010 -0.00006 48 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 49 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 50 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 51 3S -0.00116 -0.00016 0.00019 0.00041 -0.00110 52 3PX -0.00046 -0.00004 0.00024 -0.00002 -0.00054 53 3PY 0.00020 -0.00018 -0.00025 0.00017 0.00035 54 3PZ -0.00028 0.00002 0.00019 -0.00007 -0.00057 55 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 56 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 58 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 59 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 60 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 61 5 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 62 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 64 2S -0.00009 0.00004 0.00012 -0.00020 -0.00028 65 7 C 1S -0.00001 0.00001 -0.00012 0.70360 -0.70080 66 2S -0.00009 0.00030 -0.00038 0.03468 -0.03553 67 2PX -0.00016 0.00021 0.00006 0.00041 -0.00036 68 2PY 0.00005 -0.00014 -0.00014 -0.00024 -0.00010 69 2PZ -0.00012 0.00017 0.00002 0.00061 -0.00067 70 3S 0.00128 -0.00186 0.00089 -0.00720 0.01898 71 3PX 0.00083 -0.00074 0.00066 0.00005 0.00024 72 3PY -0.00025 0.00059 0.00057 0.00046 0.00480 73 3PZ 0.00078 -0.00057 0.00080 -0.00081 0.00264 74 4XX -0.00009 0.00009 0.00007 -0.00640 0.00610 75 4YY -0.00014 0.00004 -0.00003 -0.00646 0.00588 76 4ZZ -0.00006 0.00003 -0.00003 -0.00636 0.00603 77 4XY 0.00001 -0.00008 0.00004 -0.00009 -0.00002 78 4XZ -0.00005 0.00005 0.00018 0.00019 -0.00019 79 4YZ 0.00001 -0.00007 0.00000 0.00007 -0.00001 80 8 H 1S 0.00000 0.00012 0.00006 -0.00026 0.00012 81 2S 0.00009 0.00008 0.00039 0.00140 -0.00070 82 9 C 1S 0.00001 0.00000 -0.00012 0.70046 0.70394 83 2S 0.00024 0.00019 -0.00038 0.03452 0.03568 84 2PX 0.00025 0.00008 0.00006 0.00041 0.00036 85 2PY 0.00012 0.00009 0.00014 0.00024 -0.00010 86 2PZ 0.00020 0.00007 0.00002 0.00060 0.00067 87 3S -0.00212 -0.00079 0.00089 -0.00712 -0.01901 88 3PX -0.00110 -0.00013 0.00066 0.00005 -0.00024 89 3PY -0.00054 -0.00034 -0.00057 -0.00048 0.00480 90 3PZ -0.00097 -0.00002 0.00080 -0.00080 -0.00265 91 4XX 0.00012 0.00002 0.00007 -0.00638 -0.00613 92 4YY 0.00014 -0.00005 -0.00003 -0.00643 -0.00591 93 4ZZ 0.00007 -0.00001 -0.00003 -0.00633 -0.00606 94 4XY 0.00006 0.00006 -0.00004 0.00009 -0.00002 95 4XZ 0.00007 0.00002 0.00018 0.00019 0.00019 96 4YZ 0.00005 0.00006 0.00000 -0.00007 -0.00001 97 10 H 1S 0.00007 0.00010 0.00006 -0.00026 -0.00012 98 2S -0.00002 0.00012 0.00039 0.00139 0.00070 99 11 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 100 2S 0.00010 -0.00001 -0.00025 -0.00007 0.00001 101 12 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 102 2S -0.00009 0.00005 -0.00025 -0.00007 -0.00001 103 13 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 104 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 105 2PX 0.00003 -0.00001 -0.00006 -0.00013 -0.00015 106 2PY -0.00001 0.00001 0.00004 0.00004 -0.00001 107 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 108 3S -0.00025 0.00043 0.00051 -0.00023 0.00029 109 3PX 0.00007 0.00010 0.00002 0.00054 0.00141 110 3PY 0.00020 0.00002 0.00001 -0.00019 -0.00084 111 3PZ 0.00046 -0.00006 -0.00041 -0.00027 -0.00057 112 4XX 0.00002 -0.00001 -0.00003 -0.00006 -0.00011 113 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 114 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 115 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 116 4XZ -0.00003 0.00000 0.00003 0.00001 0.00003 117 4YZ -0.00001 0.00001 -0.00001 -0.00004 0.00003 118 14 H 1S 0.00010 0.00001 -0.00007 -0.00004 -0.00018 119 2S -0.00039 -0.00021 0.00010 -0.00027 -0.00023 120 15 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 121 2S -0.00012 0.00000 0.00012 0.00049 0.00083 122 16 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 123 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 124 2PX -0.00003 0.00001 -0.00006 -0.00013 0.00015 125 2PY -0.00001 0.00000 -0.00004 -0.00004 -0.00001 126 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 127 3S 0.00045 0.00021 0.00051 -0.00023 -0.00029 128 3PX 0.00000 0.00012 0.00002 0.00054 -0.00141 129 3PY 0.00015 -0.00013 -0.00001 0.00019 -0.00084 130 3PZ -0.00041 0.00022 -0.00041 -0.00027 0.00056 131 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 132 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 133 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 134 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 135 4XZ 0.00002 -0.00002 0.00003 0.00001 -0.00003 136 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 137 17 H 1S -0.00007 0.00007 -0.00007 -0.00004 0.00018 138 2S 0.00020 -0.00040 0.00010 -0.00027 0.00023 139 18 H 1S 0.00002 -0.00003 0.00001 0.00005 -0.00013 140 2S 0.00010 -0.00007 0.00012 0.00049 -0.00082 141 19 O 1S 0.88101 0.45748 -0.00007 -0.00003 -0.00014 142 2S 0.02281 0.01192 0.00001 0.00009 -0.00035 143 2PX -0.00023 -0.00012 -0.00009 0.00008 0.00006 144 2PY -0.00079 -0.00039 0.00000 -0.00004 0.00003 145 2PZ -0.00009 -0.00003 -0.00006 0.00006 0.00002 146 3S 0.01180 0.00591 0.00114 -0.00001 0.00352 147 3PX -0.00036 -0.00007 0.00053 -0.00028 -0.00045 148 3PY -0.00029 -0.00026 0.00039 0.00072 -0.00031 149 3PZ -0.00013 -0.00007 0.00039 -0.00014 0.00008 150 4XX -0.00731 -0.00377 -0.00010 -0.00015 -0.00038 151 4YY -0.00735 -0.00386 -0.00050 -0.00004 -0.00038 152 4ZZ -0.00731 -0.00377 -0.00002 -0.00008 -0.00034 153 4XY 0.00001 0.00000 0.00016 -0.00009 -0.00017 154 4XZ -0.00003 -0.00004 -0.00020 -0.00032 -0.00037 155 4YZ 0.00002 0.00001 0.00020 -0.00004 -0.00013 156 20 O 1S -0.45747 0.88101 -0.00007 -0.00003 0.00014 157 2S -0.01180 0.02287 0.00001 0.00009 0.00035 158 2PX 0.00012 -0.00023 -0.00009 0.00008 -0.00006 159 2PY -0.00043 0.00077 0.00000 0.00004 0.00003 160 2PZ 0.00006 -0.00008 -0.00006 0.00006 -0.00002 161 3S -0.00625 0.01162 0.00114 0.00001 -0.00352 162 3PX 0.00026 -0.00027 0.00053 -0.00028 0.00045 163 3PY -0.00009 0.00038 -0.00039 -0.00072 -0.00031 164 3PZ 0.00007 -0.00013 0.00039 -0.00014 -0.00008 165 4XX 0.00381 -0.00728 -0.00010 -0.00015 0.00038 166 4YY 0.00379 -0.00739 -0.00050 -0.00004 0.00038 167 4ZZ 0.00381 -0.00729 -0.00002 -0.00008 0.00034 168 4XY 0.00001 -0.00001 -0.00016 0.00009 -0.00017 169 4XZ 0.00000 -0.00005 -0.00020 -0.00032 0.00037 170 4YZ 0.00001 -0.00002 -0.00020 0.00004 -0.00013 171 21 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 172 2S 0.00011 0.00033 0.04864 -0.00058 0.00000 173 2PX -0.00005 -0.00015 -0.00077 -0.00008 0.00000 174 2PY 0.00040 -0.00013 0.00000 0.00000 -0.00008 175 2PZ -0.00006 -0.00020 -0.00067 -0.00010 0.00000 176 3S -0.00086 -0.00272 -0.01350 0.00274 0.00001 177 3PX 0.00013 0.00041 0.00060 -0.00136 0.00000 178 3PY -0.00108 0.00034 0.00000 0.00000 -0.00025 179 3PZ 0.00018 0.00055 -0.00001 -0.00099 0.00000 180 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 181 4YY 0.00012 0.00037 -0.00875 0.00003 0.00000 182 4ZZ 0.00003 0.00010 -0.00878 0.00002 0.00000 183 4XY -0.00013 0.00004 0.00000 0.00000 -0.00002 184 4XZ 0.00003 0.00009 0.00006 0.00025 0.00000 185 4YZ -0.00016 0.00005 0.00000 0.00000 -0.00003 186 22 H 1S 0.00005 0.00017 -0.00018 -0.00007 0.00000 187 2S 0.00004 0.00013 0.00240 0.00015 0.00000 188 23 H 1S 0.00003 0.00011 -0.00007 -0.00013 0.00000 189 2S 0.00005 0.00016 0.00276 -0.00005 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 1 1 C 1S 0.01201 0.01185 -0.00068 0.00056 0.69941 2 2S 0.00009 0.00019 -0.00022 0.00022 0.03473 3 2PX 0.00000 -0.00013 -0.00005 0.00008 0.00024 4 2PY 0.00015 0.00006 -0.00007 -0.00004 -0.00014 5 2PZ -0.00013 -0.00016 -0.00011 0.00007 -0.00002 6 3S 0.01080 0.00303 0.00053 -0.00042 -0.00756 7 3PX 0.00404 0.00110 0.00034 -0.00050 -0.00091 8 3PY 0.00106 -0.00045 -0.00003 0.00006 0.00068 9 3PZ 0.00433 0.00101 0.00033 -0.00030 -0.00041 10 4XX -0.00022 -0.00023 -0.00007 0.00004 -0.00669 11 4YY -0.00031 -0.00021 -0.00002 0.00003 -0.00675 12 4ZZ -0.00025 -0.00026 -0.00004 0.00003 -0.00663 13 4XY 0.00010 0.00012 -0.00007 0.00002 0.00000 14 4XZ -0.00004 -0.00003 0.00005 -0.00004 0.00011 15 4YZ 0.00009 0.00009 0.00000 -0.00005 0.00001 16 2 C 1S 0.71671 0.68710 -0.01405 0.01376 -0.01231 17 2S 0.03722 0.03437 -0.00083 0.00072 -0.00083 18 2PX 0.00031 0.00010 -0.00001 -0.00004 0.00019 19 2PY 0.00053 0.00010 -0.00005 -0.00002 -0.00009 20 2PZ 0.00005 -0.00001 -0.00012 -0.00008 0.00010 21 3S -0.02234 -0.01208 0.00287 -0.00390 0.00249 22 3PX 0.00038 -0.00020 0.00061 -0.00047 -0.00092 23 3PY -0.00668 -0.00098 0.00039 -0.00097 0.00060 24 3PZ -0.00040 -0.00004 0.00168 -0.00177 -0.00083 25 4XX -0.00610 -0.00628 -0.00001 -0.00007 -0.00002 26 4YY -0.00598 -0.00608 0.00008 -0.00004 0.00009 27 4ZZ -0.00614 -0.00621 -0.00013 0.00010 0.00000 28 4XY -0.00004 -0.00009 -0.00003 0.00006 0.00003 29 4XZ 0.00004 0.00016 -0.00004 0.00002 -0.00008 30 4YZ -0.00003 -0.00003 -0.00006 0.00003 0.00001 31 3 C 1S -0.68742 0.71641 -0.01393 -0.01388 -0.01239 32 2S -0.03575 0.03590 -0.00083 -0.00073 -0.00084 33 2PX -0.00031 0.00012 -0.00001 0.00004 0.00019 34 2PY 0.00052 -0.00012 0.00005 -0.00002 0.00009 35 2PZ -0.00005 -0.00001 -0.00012 0.00008 0.00010 36 3S 0.02181 -0.01300 0.00284 0.00392 0.00252 37 3PX -0.00038 -0.00019 0.00061 0.00048 -0.00093 38 3PY -0.00664 0.00126 -0.00038 -0.00097 -0.00061 39 3PZ 0.00040 -0.00006 0.00167 0.00179 -0.00083 40 4XX 0.00583 -0.00653 -0.00001 0.00007 -0.00002 41 4YY 0.00572 -0.00633 0.00008 0.00004 0.00009 42 4ZZ 0.00587 -0.00646 -0.00013 -0.00010 0.00000 43 4XY -0.00004 0.00010 0.00003 0.00007 -0.00003 44 4XZ -0.00004 0.00016 -0.00004 -0.00002 -0.00008 45 4YZ -0.00003 0.00004 0.00006 0.00003 -0.00001 46 4 C 1S -0.01151 0.01234 -0.00068 -0.00057 0.70418 47 2S -0.00008 0.00020 -0.00022 -0.00022 0.03497 48 2PX 0.00000 -0.00013 -0.00005 -0.00008 0.00024 49 2PY 0.00014 -0.00007 0.00007 -0.00004 0.00013 50 2PZ 0.00013 -0.00016 -0.00010 -0.00007 -0.00002 51 3S -0.01067 0.00348 0.00052 0.00042 -0.00768 52 3PX -0.00399 0.00127 0.00034 0.00050 -0.00093 53 3PY 0.00108 0.00040 0.00003 0.00006 -0.00066 54 3PZ -0.00428 0.00118 0.00032 0.00030 -0.00042 55 4XX 0.00021 -0.00023 -0.00007 -0.00004 -0.00674 56 4YY 0.00030 -0.00022 -0.00002 -0.00003 -0.00679 57 4ZZ 0.00024 -0.00027 -0.00004 -0.00003 -0.00667 58 4XY 0.00010 -0.00013 0.00007 0.00002 0.00001 59 4XZ 0.00004 -0.00003 0.00005 0.00004 0.00011 60 4YZ 0.00009 -0.00009 0.00000 -0.00005 -0.00001 61 5 H 1S 0.00006 -0.00007 0.00001 -0.00001 -0.00031 62 2S 0.00114 0.00028 0.00026 -0.00024 0.00134 63 6 H 1S -0.00007 -0.00007 0.00001 0.00001 -0.00031 64 2S -0.00113 0.00032 0.00026 0.00024 0.00135 65 7 C 1S -0.00020 -0.00010 0.00002 0.00002 0.00002 66 2S -0.00129 -0.00055 -0.00014 0.00039 -0.00005 67 2PX 0.00020 0.00009 0.00004 -0.00004 0.00014 68 2PY 0.00009 -0.00004 -0.00016 -0.00001 0.00000 69 2PZ -0.00006 -0.00003 -0.00016 0.00021 -0.00001 70 3S 0.00929 0.00226 0.00026 -0.00368 -0.00014 71 3PX -0.00092 -0.00050 0.00034 -0.00111 -0.00080 72 3PY 0.00196 -0.00062 0.00050 -0.00201 0.00015 73 3PZ 0.00318 0.00060 0.00082 -0.00242 -0.00038 74 4XX -0.00005 -0.00003 -0.00012 0.00011 -0.00014 75 4YY -0.00026 -0.00015 -0.00008 0.00005 -0.00006 76 4ZZ -0.00024 -0.00015 -0.00008 0.00012 -0.00013 77 4XY -0.00005 0.00007 -0.00002 0.00005 0.00006 78 4XZ -0.00003 -0.00007 0.00005 -0.00009 -0.00008 79 4YZ 0.00004 -0.00006 -0.00005 -0.00004 0.00006 80 8 H 1S -0.00022 -0.00014 0.00008 -0.00014 -0.00011 81 2S 0.00039 -0.00029 0.00058 -0.00118 -0.00007 82 9 C 1S 0.00019 -0.00011 0.00002 -0.00002 0.00002 83 2S 0.00126 -0.00061 -0.00013 -0.00039 -0.00005 84 2PX -0.00020 0.00010 0.00004 0.00004 0.00015 85 2PY 0.00009 0.00004 0.00016 -0.00001 0.00000 86 2PZ 0.00006 -0.00003 -0.00015 -0.00021 0.00000 87 3S -0.00919 0.00265 0.00023 0.00368 -0.00014 88 3PX 0.00090 -0.00054 0.00033 0.00112 -0.00081 89 3PY 0.00199 0.00054 -0.00048 -0.00201 -0.00015 90 3PZ -0.00316 0.00073 0.00080 0.00242 -0.00039 91 4XX 0.00005 -0.00003 -0.00012 -0.00011 -0.00014 92 4YY 0.00025 -0.00016 -0.00008 -0.00005 -0.00006 93 4ZZ 0.00023 -0.00016 -0.00008 -0.00012 -0.00013 94 4XY -0.00005 -0.00007 0.00002 0.00005 -0.00006 95 4XZ 0.00003 -0.00007 0.00005 0.00009 -0.00008 96 4YZ 0.00004 0.00006 0.00006 -0.00004 -0.00006 97 10 H 1S 0.00022 -0.00015 0.00008 0.00014 -0.00011 98 2S -0.00040 -0.00027 0.00057 0.00118 -0.00007 99 11 H 1S 0.00020 -0.00012 -0.00011 -0.00006 -0.00004 100 2S -0.00021 0.00169 -0.00002 -0.00006 0.00009 101 12 H 1S -0.00021 -0.00011 -0.00011 0.00006 -0.00004 102 2S 0.00029 0.00168 -0.00002 0.00006 0.00009 103 13 C 1S -0.01339 0.01412 0.69886 0.70533 0.00037 104 2S -0.00033 0.00051 0.03514 0.03618 -0.00015 105 2PX -0.00010 0.00004 0.00001 0.00002 0.00010 106 2PY 0.00007 -0.00001 0.00003 -0.00003 0.00004 107 2PZ 0.00022 0.00005 -0.00014 -0.00020 0.00004 108 3S -0.00749 0.00293 -0.01060 -0.01977 0.00034 109 3PX 0.00213 -0.00043 -0.00002 0.00000 -0.00037 110 3PY 0.00038 0.00040 -0.00122 0.00267 0.00002 111 3PZ 0.00300 -0.00134 0.00085 0.00192 -0.00019 112 4XX 0.00015 -0.00024 -0.00625 -0.00604 -0.00007 113 4YY 0.00021 -0.00025 -0.00661 -0.00600 -0.00005 114 4ZZ 0.00018 -0.00033 -0.00634 -0.00614 0.00000 115 4XY -0.00005 0.00003 0.00000 0.00000 -0.00001 116 4XZ 0.00007 -0.00006 -0.00003 -0.00004 0.00004 117 4YZ -0.00015 0.00017 0.00006 -0.00005 -0.00002 118 14 H 1S 0.00012 -0.00010 -0.00010 0.00031 0.00001 119 2S -0.00059 0.00011 0.00219 0.00212 0.00031 120 15 H 1S 0.00039 -0.00013 -0.00009 0.00020 -0.00005 121 2S 0.00014 0.00014 0.00177 0.00178 -0.00014 122 16 C 1S 0.01397 0.01355 0.70509 -0.69911 0.00037 123 2S 0.00035 0.00050 0.03546 -0.03587 -0.00015 124 2PX 0.00010 0.00003 0.00001 -0.00002 0.00010 125 2PY 0.00007 0.00001 -0.00003 -0.00003 -0.00004 126 2PZ -0.00022 0.00006 -0.00014 0.00020 0.00004 127 3S 0.00760 0.00262 -0.01077 0.01968 0.00035 128 3PX -0.00214 -0.00034 -0.00002 0.00000 -0.00037 129 3PY 0.00036 -0.00042 0.00119 0.00268 -0.00002 130 3PZ -0.00305 -0.00121 0.00086 -0.00191 -0.00019 131 4XX -0.00016 -0.00023 -0.00630 0.00598 -0.00007 132 4YY -0.00022 -0.00024 -0.00666 0.00594 -0.00005 133 4ZZ -0.00019 -0.00032 -0.00639 0.00608 0.00000 134 4XY -0.00005 -0.00003 0.00000 0.00000 0.00001 135 4XZ -0.00007 -0.00006 -0.00003 0.00004 0.00004 136 4YZ -0.00016 -0.00016 -0.00005 -0.00005 0.00002 137 17 H 1S -0.00013 -0.00009 -0.00010 -0.00031 0.00001 138 2S 0.00060 0.00009 0.00221 -0.00210 0.00030 139 18 H 1S -0.00039 -0.00011 -0.00009 -0.00020 -0.00005 140 2S -0.00013 0.00014 0.00178 -0.00177 -0.00013 141 19 O 1S -0.00010 0.00003 0.00006 0.00003 -0.00004 142 2S -0.00050 0.00015 0.00028 0.00016 -0.00019 143 2PX 0.00007 -0.00004 -0.00001 0.00002 0.00000 144 2PY 0.00003 0.00000 -0.00002 0.00003 0.00001 145 2PZ -0.00002 -0.00002 0.00002 0.00000 0.00003 146 3S 0.00306 -0.00081 -0.00149 -0.00146 0.00103 147 3PX -0.00129 0.00051 0.00023 0.00053 -0.00029 148 3PY -0.00048 -0.00008 0.00044 0.00020 -0.00015 149 3PZ -0.00021 0.00027 -0.00015 0.00022 -0.00032 150 4XX -0.00012 0.00003 0.00016 -0.00001 -0.00008 151 4YY -0.00031 0.00011 0.00011 0.00007 -0.00011 152 4ZZ -0.00035 0.00014 0.00019 0.00006 -0.00009 153 4XY 0.00006 -0.00001 -0.00004 -0.00004 0.00004 154 4XZ 0.00002 -0.00002 0.00000 0.00002 0.00006 155 4YZ 0.00000 0.00001 0.00001 -0.00004 0.00004 156 20 O 1S 0.00010 0.00003 0.00006 -0.00003 -0.00004 157 2S 0.00051 0.00013 0.00028 -0.00016 -0.00019 158 2PX -0.00008 -0.00004 -0.00001 -0.00002 0.00000 159 2PY 0.00003 0.00000 0.00002 0.00003 -0.00001 160 2PZ 0.00002 -0.00002 0.00002 0.00001 0.00003 161 3S -0.00310 -0.00068 -0.00150 0.00145 0.00102 162 3PX 0.00131 0.00045 0.00023 -0.00052 -0.00029 163 3PY -0.00048 0.00010 -0.00044 0.00020 0.00015 164 3PZ 0.00022 0.00026 -0.00014 -0.00022 -0.00032 165 4XX 0.00012 0.00002 0.00016 0.00001 -0.00008 166 4YY 0.00031 0.00009 0.00011 -0.00007 -0.00011 167 4ZZ 0.00036 0.00012 0.00019 -0.00006 -0.00009 168 4XY 0.00006 0.00001 0.00004 -0.00004 -0.00004 169 4XZ -0.00002 -0.00002 0.00000 -0.00002 0.00005 170 4YZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 171 21 C 1S 0.00000 0.00002 0.00000 0.00000 -0.00001 172 2S 0.00000 0.00018 -0.00003 0.00000 -0.00008 173 2PX 0.00000 -0.00011 0.00002 0.00000 0.00000 174 2PY -0.00012 0.00000 0.00000 0.00002 0.00000 175 2PZ 0.00000 0.00006 -0.00010 0.00000 0.00003 176 3S -0.00002 -0.00087 0.00104 0.00000 0.00030 177 3PX 0.00001 0.00065 -0.00041 0.00000 0.00000 178 3PY 0.00024 -0.00001 0.00000 -0.00026 0.00000 179 3PZ 0.00000 -0.00018 0.00032 0.00000 -0.00006 180 4XX 0.00000 0.00007 -0.00007 0.00000 -0.00002 181 4YY 0.00000 0.00001 0.00003 0.00000 0.00001 182 4ZZ 0.00000 0.00006 -0.00001 0.00000 -0.00004 183 4XY 0.00005 0.00000 0.00000 0.00003 0.00000 184 4XZ 0.00000 -0.00003 0.00001 0.00000 0.00000 185 4YZ -0.00004 0.00000 0.00000 0.00002 0.00000 186 22 H 1S 0.00000 -0.00002 -0.00002 0.00000 -0.00001 187 2S -0.00001 -0.00026 0.00013 0.00000 -0.00005 188 23 H 1S 0.00000 0.00009 -0.00004 0.00000 0.00001 189 2S 0.00001 0.00032 -0.00076 0.00000 -0.00006 11 12 13 14 15 O O O O O Eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 1 1 C 1S 0.70447 -0.00034 -0.00002 -0.09538 0.01853 2 2S 0.03570 0.00232 -0.00271 0.18221 -0.03475 3 2PX 0.00026 0.00108 -0.00075 0.03994 -0.00117 4 2PY 0.00029 0.00042 0.00050 0.02998 -0.00677 5 2PZ 0.00005 0.00015 -0.00009 0.03308 -0.00783 6 3S -0.01700 -0.00445 0.02195 0.11188 -0.03009 7 3PX -0.00240 -0.00292 0.00854 0.00063 -0.00202 8 3PY -0.00337 -0.00016 0.01026 0.00183 -0.00014 9 3PZ -0.00172 -0.00115 0.00564 -0.00174 -0.00222 10 4XX -0.00649 0.00025 -0.00018 -0.00440 0.00179 11 4YY -0.00613 0.00030 -0.00009 0.00298 -0.00056 12 4ZZ -0.00639 0.00041 -0.00045 -0.00337 0.00066 13 4XY -0.00012 0.00008 0.00026 -0.00028 0.00023 14 4XZ 0.00014 -0.00007 0.00015 0.00711 -0.00167 15 4YZ -0.00004 0.00005 0.00006 0.00046 -0.00014 16 2 C 1S -0.01209 -0.00188 0.00246 -0.09140 0.01321 17 2S -0.00074 0.00225 -0.00017 0.17063 -0.02625 18 2PX 0.00009 0.00154 -0.00109 -0.02432 0.01434 19 2PY -0.00010 0.00063 0.00058 0.04654 -0.00801 20 2PZ 0.00002 -0.00023 0.00070 0.00317 -0.01051 21 3S 0.00447 0.00685 -0.02164 0.13187 -0.01328 22 3PX -0.00093 0.00007 -0.00423 -0.00049 0.00160 23 3PY 0.00162 0.00219 -0.01160 0.01393 0.00134 24 3PZ -0.00061 -0.00034 -0.00364 0.00078 -0.00607 25 4XX -0.00009 0.00010 0.00015 -0.00551 0.00153 26 4YY -0.00006 -0.00028 0.00082 0.00086 -0.00027 27 4ZZ -0.00002 -0.00022 0.00068 -0.00068 -0.00068 28 4XY 0.00005 0.00001 -0.00005 -0.00343 0.00111 29 4XZ -0.00016 0.00007 -0.00012 0.00599 -0.00192 30 4YZ 0.00006 -0.00001 -0.00009 0.00074 -0.00092 31 3 C 1S 0.01201 -0.00188 -0.00246 -0.09139 0.01323 32 2S 0.00074 0.00225 0.00017 0.17062 -0.02627 33 2PX -0.00009 0.00154 0.00109 -0.02431 0.01434 34 2PY -0.00010 -0.00063 0.00058 -0.04654 0.00801 35 2PZ -0.00002 -0.00023 -0.00070 0.00318 -0.01051 36 3S -0.00445 0.00685 0.02164 0.13186 -0.01331 37 3PX 0.00093 0.00007 0.00423 -0.00049 0.00160 38 3PY 0.00161 -0.00219 -0.01160 -0.01392 -0.00134 39 3PZ 0.00060 -0.00034 0.00365 0.00078 -0.00606 40 4XX 0.00009 0.00010 -0.00015 -0.00551 0.00153 41 4YY 0.00006 -0.00028 -0.00082 0.00086 -0.00027 42 4ZZ 0.00002 -0.00022 -0.00068 -0.00068 -0.00068 43 4XY 0.00005 -0.00001 -0.00005 0.00343 -0.00112 44 4XZ 0.00016 0.00007 0.00012 0.00599 -0.00192 45 4YZ 0.00006 0.00001 -0.00009 -0.00074 0.00092 46 4 C 1S -0.69970 -0.00034 0.00002 -0.09538 0.01854 47 2S -0.03546 0.00232 0.00271 0.18221 -0.03476 48 2PX -0.00026 0.00108 0.00075 0.03994 -0.00118 49 2PY 0.00029 -0.00042 0.00050 -0.02997 0.00676 50 2PZ -0.00005 0.00015 0.00009 0.03308 -0.00784 51 3S 0.01695 -0.00444 -0.02195 0.11188 -0.03009 52 3PX 0.00239 -0.00291 -0.00854 0.00064 -0.00202 53 3PY -0.00338 0.00016 0.01026 -0.00183 0.00013 54 3PZ 0.00172 -0.00115 -0.00564 -0.00174 -0.00222 55 4XX 0.00644 0.00025 0.00018 -0.00440 0.00179 56 4YY 0.00608 0.00030 0.00009 0.00298 -0.00056 57 4ZZ 0.00635 0.00041 0.00045 -0.00337 0.00066 58 4XY -0.00012 -0.00008 0.00026 0.00028 -0.00023 59 4XZ -0.00014 -0.00007 -0.00015 0.00711 -0.00167 60 4YZ -0.00004 -0.00005 0.00006 -0.00046 0.00014 61 5 H 1S -0.00025 0.00012 0.00004 0.03708 -0.00829 62 2S 0.00075 -0.00043 0.00320 0.00181 -0.00145 63 6 H 1S 0.00025 0.00012 -0.00004 0.03708 -0.00830 64 2S -0.00074 -0.00043 -0.00320 0.00181 -0.00145 65 7 C 1S 0.00001 -0.05621 0.04408 -0.02571 -0.12241 66 2S 0.00003 0.10426 -0.08664 0.05207 0.24580 67 2PX 0.00007 0.05979 -0.06053 -0.01488 0.02205 68 2PY 0.00003 0.00912 0.04361 0.01419 0.06650 69 2PZ 0.00003 0.04382 -0.04455 0.00150 -0.00993 70 3S -0.00084 0.03495 0.00910 0.03217 0.17211 71 3PX -0.00159 -0.00366 0.01821 -0.00320 -0.00226 72 3PY -0.00011 -0.00021 0.01692 0.00195 0.01028 73 3PZ -0.00139 -0.00408 0.02568 -0.00107 -0.00590 74 4XX -0.00012 0.00382 -0.00644 -0.00140 -0.00970 75 4YY -0.00005 -0.00147 0.00861 0.00137 0.00604 76 4ZZ -0.00006 -0.00073 -0.00180 -0.00082 -0.00696 77 4XY -0.00002 -0.00226 0.00613 -0.00011 -0.00065 78 4XZ -0.00007 0.01131 -0.01155 -0.00055 0.00474 79 4YZ 0.00005 -0.00084 0.00358 0.00099 0.00231 80 8 H 1S -0.00023 0.01251 -0.01447 0.01509 0.06814 81 2S -0.00031 -0.00346 0.00847 0.00255 0.01258 82 9 C 1S -0.00001 -0.05621 -0.04408 -0.02570 -0.12240 83 2S -0.00003 0.10426 0.08664 0.05206 0.24580 84 2PX -0.00007 0.05979 0.06053 -0.01488 0.02205 85 2PY 0.00003 -0.00911 0.04361 -0.01419 -0.06650 86 2PZ -0.00003 0.04382 0.04454 0.00150 -0.00991 87 3S 0.00084 0.03495 -0.00910 0.03217 0.17211 88 3PX 0.00159 -0.00366 -0.01821 -0.00320 -0.00226 89 3PY -0.00011 0.00021 0.01692 -0.00195 -0.01028 90 3PZ 0.00139 -0.00408 -0.02569 -0.00106 -0.00590 91 4XX 0.00011 0.00382 0.00644 -0.00140 -0.00970 92 4YY 0.00005 -0.00147 -0.00861 0.00137 0.00604 93 4ZZ 0.00006 -0.00073 0.00180 -0.00082 -0.00696 94 4XY -0.00002 0.00226 0.00613 0.00011 0.00065 95 4XZ 0.00007 0.01131 0.01155 -0.00055 0.00474 96 4YZ 0.00005 0.00084 0.00358 -0.00100 -0.00231 97 10 H 1S 0.00023 0.01251 0.01447 0.01509 0.06813 98 2S 0.00031 -0.00346 -0.00848 0.00255 0.01258 99 11 H 1S -0.00001 0.00044 0.00093 0.03736 -0.00455 100 2S -0.00012 0.00104 0.00364 0.00635 0.00024 101 12 H 1S 0.00001 0.00044 -0.00093 0.03736 -0.00454 102 2S 0.00013 0.00104 -0.00364 0.00636 0.00024 103 13 C 1S -0.00026 -0.00166 -0.00115 -0.08158 0.02466 104 2S 0.00014 0.00239 0.00198 0.15285 -0.04711 105 2PX -0.00007 0.00108 0.00111 -0.01409 0.00546 106 2PY 0.00003 0.00017 0.00083 -0.01820 0.00662 107 2PZ -0.00009 -0.00087 -0.00018 -0.03441 0.00014 108 3S 0.00017 -0.00019 -0.00794 0.11365 -0.03489 109 3PX 0.00035 0.00161 0.00280 -0.00241 0.00123 110 3PY 0.00006 -0.00162 -0.00171 -0.00282 0.00327 111 3PZ 0.00004 -0.00105 0.00241 -0.00208 0.00027 112 4XX 0.00005 0.00007 0.00018 -0.00223 0.00040 113 4YY 0.00004 -0.00016 -0.00028 0.00150 -0.00058 114 4ZZ 0.00001 -0.00021 -0.00035 0.00107 0.00072 115 4XY -0.00004 0.00001 0.00000 -0.00006 -0.00006 116 4XZ -0.00002 -0.00030 -0.00037 0.00194 -0.00065 117 4YZ -0.00001 -0.00008 -0.00004 -0.00015 -0.00012 118 14 H 1S -0.00002 0.00210 0.00254 0.03706 -0.01329 119 2S -0.00032 0.00186 0.00187 0.00200 -0.00618 120 15 H 1S 0.00005 0.00050 0.00061 0.03921 -0.01538 121 2S 0.00007 0.00121 0.00136 0.00321 -0.00367 122 16 C 1S 0.00027 -0.00166 0.00115 -0.08158 0.02465 123 2S -0.00014 0.00239 -0.00198 0.15286 -0.04710 124 2PX 0.00008 0.00108 -0.00111 -0.01409 0.00546 125 2PY 0.00003 -0.00017 0.00083 0.01819 -0.00662 126 2PZ 0.00009 -0.00087 0.00018 -0.03442 0.00014 127 3S -0.00017 -0.00019 0.00794 0.11365 -0.03489 128 3PX -0.00035 0.00161 -0.00279 -0.00242 0.00123 129 3PY 0.00006 0.00162 -0.00171 0.00282 -0.00328 130 3PZ -0.00004 -0.00105 -0.00241 -0.00208 0.00027 131 4XX -0.00005 0.00007 -0.00018 -0.00223 0.00040 132 4YY -0.00004 -0.00016 0.00028 0.00150 -0.00058 133 4ZZ -0.00001 -0.00021 0.00035 0.00107 0.00072 134 4XY -0.00004 -0.00001 0.00000 0.00006 0.00006 135 4XZ 0.00002 -0.00030 0.00037 0.00194 -0.00065 136 4YZ -0.00001 0.00008 -0.00004 0.00015 0.00012 137 17 H 1S 0.00002 0.00209 -0.00254 0.03706 -0.01329 138 2S 0.00033 0.00186 -0.00188 0.00200 -0.00618 139 18 H 1S -0.00005 0.00050 -0.00061 0.03922 -0.01538 140 2S -0.00007 0.00121 -0.00136 0.00320 -0.00367 141 19 O 1S 0.00006 -0.13125 -0.15242 0.00883 0.01419 142 2S 0.00030 0.28412 0.33479 -0.02049 -0.03360 143 2PX -0.00002 -0.02241 -0.03039 -0.02008 -0.12266 144 2PY 0.00000 -0.08689 -0.06083 0.00854 0.03559 145 2PZ -0.00003 -0.00833 -0.01425 -0.01174 -0.10844 146 3S -0.00183 0.28833 0.35799 -0.02274 -0.03739 147 3PX 0.00052 -0.00923 -0.02341 -0.00987 -0.05543 148 3PY 0.00020 -0.05298 -0.03672 0.00479 0.01554 149 3PZ 0.00040 -0.00213 -0.01098 -0.00502 -0.04936 150 4XX 0.00012 -0.00171 0.00000 0.00129 0.00396 151 4YY 0.00019 0.00722 -0.00050 -0.00136 -0.00582 152 4ZZ 0.00016 -0.00460 -0.00387 0.00018 0.00101 153 4XY -0.00004 0.00045 0.00198 0.00195 0.01122 154 4XZ -0.00004 0.00716 0.00771 0.00022 0.00388 155 4YZ -0.00003 -0.00191 -0.00021 0.00132 0.01023 156 20 O 1S -0.00006 -0.13125 0.15242 0.00883 0.01419 157 2S -0.00030 0.28412 -0.33479 -0.02049 -0.03359 158 2PX 0.00002 -0.02241 0.03039 -0.02008 -0.12266 159 2PY 0.00000 0.08689 -0.06083 -0.00854 -0.03561 160 2PZ 0.00003 -0.00835 0.01426 -0.01174 -0.10843 161 3S 0.00184 0.28833 -0.35799 -0.02274 -0.03739 162 3PX -0.00052 -0.00923 0.02341 -0.00987 -0.05543 163 3PY 0.00020 0.05298 -0.03672 -0.00479 -0.01555 164 3PZ -0.00040 -0.00214 0.01099 -0.00502 -0.04936 165 4XX -0.00012 -0.00171 0.00000 0.00129 0.00396 166 4YY -0.00019 0.00722 0.00050 -0.00136 -0.00583 167 4ZZ -0.00016 -0.00460 0.00387 0.00018 0.00101 168 4XY -0.00004 -0.00045 0.00198 -0.00195 -0.01122 169 4XZ 0.00005 0.00716 -0.00771 0.00022 0.00388 170 4YZ -0.00003 0.00191 -0.00021 -0.00132 -0.01023 171 21 C 1S 0.00000 -0.08320 0.00000 0.01834 0.11738 172 2S 0.00000 0.16015 0.00000 -0.03864 -0.24499 173 2PX 0.00000 -0.06128 0.00000 0.00171 -0.01012 174 2PY 0.00002 -0.00001 0.12748 0.00000 0.00000 175 2PZ 0.00000 -0.05993 -0.00001 0.00672 -0.00417 176 3S 0.00000 0.02856 0.00000 -0.02224 -0.17824 177 3PX 0.00000 0.00866 0.00000 -0.00494 -0.00891 178 3PY -0.00011 0.00000 0.00620 0.00000 0.00000 179 3PZ 0.00000 0.01227 0.00000 -0.00136 -0.00931 180 4XX 0.00000 -0.00116 0.00000 0.00107 0.00503 181 4YY 0.00000 0.00726 0.00000 -0.00129 -0.00324 182 4ZZ 0.00000 -0.00224 0.00000 0.00059 0.00459 183 4XY 0.00000 0.00000 -0.01755 0.00000 0.00000 184 4XZ 0.00000 0.00959 0.00000 -0.00019 0.00357 185 4YZ 0.00001 0.00000 -0.01777 0.00000 0.00000 186 22 H 1S 0.00000 0.02455 0.00000 -0.01041 -0.07732 187 2S 0.00000 0.00139 0.00000 0.00001 -0.01628 188 23 H 1S 0.00000 0.02534 0.00000 -0.00825 -0.07517 189 2S 0.00000 -0.00230 0.00000 0.00196 -0.01513 16 17 18 19 20 O O O O O Eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 1 1 C 1S 0.10572 0.06441 0.01274 -0.00727 0.08066 2 2S -0.20540 -0.12806 -0.02553 0.01530 -0.16378 3 2PX -0.00705 -0.04459 0.01059 0.00458 -0.02125 4 2PY -0.05185 0.07807 -0.00820 -0.00963 0.10415 5 2PZ 0.01100 -0.03743 -0.00022 -0.00672 0.00047 6 3S -0.15236 -0.07286 -0.02503 0.00478 -0.12773 7 3PX 0.00249 0.00657 0.00269 -0.00316 0.00806 8 3PY -0.00493 0.02229 -0.00068 -0.00246 0.03749 9 3PZ 0.00882 0.01008 -0.00274 -0.00497 0.01708 10 4XX 0.00670 -0.00004 0.00186 0.00029 0.00146 11 4YY -0.00490 0.00641 -0.00089 -0.00069 0.00748 12 4ZZ 0.00601 -0.00096 0.00004 -0.00053 0.00057 13 4XY -0.00085 0.00408 0.00012 -0.00034 0.00109 14 4XZ -0.00472 -0.00713 -0.00107 0.00002 -0.00613 15 4YZ -0.00176 0.00269 -0.00031 0.00080 -0.00192 16 2 C 1S 0.00746 0.12444 -0.00049 0.00481 0.02264 17 2S -0.01417 -0.24080 0.00018 -0.01119 -0.04691 18 2PX 0.05829 0.02710 0.01392 0.00123 0.09492 19 2PY -0.01148 -0.00553 0.00032 -0.00308 -0.00527 20 2PZ 0.09022 -0.00674 -0.00712 -0.04279 0.13781 21 3S -0.01430 -0.21043 0.00800 -0.00040 -0.04358 22 3PX 0.00996 0.00285 -0.00010 0.00202 0.02376 23 3PY -0.00625 -0.00250 0.00512 0.00312 0.00098 24 3PZ 0.01542 0.00010 -0.00379 -0.01692 0.03504 25 4XX -0.00218 0.00700 -0.00029 0.00204 -0.00229 26 4YY -0.00061 0.00073 0.00012 -0.00009 -0.00081 27 4ZZ 0.00531 0.00138 -0.00010 -0.00213 0.00682 28 4XY 0.00503 0.00333 0.00124 -0.00048 0.00396 29 4XZ -0.00164 -0.00666 -0.00099 -0.00147 -0.00268 30 4YZ 0.00739 -0.00133 -0.00059 -0.00148 0.00523 31 3 C 1S 0.00743 -0.12444 -0.00049 -0.00482 -0.02264 32 2S -0.01410 0.24081 0.00018 0.01122 0.04691 33 2PX 0.05829 -0.02710 0.01392 -0.00121 -0.09494 34 2PY 0.01150 -0.00554 -0.00031 -0.00306 -0.00530 35 2PZ 0.09022 0.00671 -0.00711 0.04278 -0.13780 36 3S -0.01425 0.21043 0.00800 0.00043 0.04357 37 3PX 0.00996 -0.00285 -0.00010 -0.00201 -0.02376 38 3PY 0.00626 -0.00250 -0.00511 0.00313 0.00097 39 3PZ 0.01542 -0.00011 -0.00379 0.01691 -0.03504 40 4XX -0.00218 -0.00700 -0.00029 -0.00204 0.00229 41 4YY -0.00061 -0.00073 0.00012 0.00009 0.00081 42 4ZZ 0.00531 -0.00138 -0.00010 0.00213 -0.00682 43 4XY -0.00503 0.00333 -0.00124 -0.00048 0.00396 44 4XZ -0.00163 0.00666 -0.00099 0.00147 0.00267 45 4YZ -0.00739 -0.00133 0.00059 -0.00148 0.00523 46 4 C 1S 0.10570 -0.06444 0.01274 0.00728 -0.08066 47 2S -0.20537 0.12812 -0.02554 -0.01531 0.16377 48 2PX -0.00705 0.04458 0.01059 -0.00456 0.02123 49 2PY 0.05186 0.07806 0.00820 -0.00961 0.10416 50 2PZ 0.01101 0.03742 -0.00022 0.00673 -0.00048 51 3S -0.15234 0.07290 -0.02503 -0.00480 0.12772 52 3PX 0.00249 -0.00658 0.00269 0.00316 -0.00807 53 3PY 0.00493 0.02229 0.00068 -0.00246 0.03748 54 3PZ 0.00882 -0.01008 -0.00274 0.00497 -0.01708 55 4XX 0.00670 0.00004 0.00186 -0.00029 -0.00146 56 4YY -0.00490 -0.00641 -0.00089 0.00069 -0.00748 57 4ZZ 0.00601 0.00096 0.00004 0.00053 -0.00057 58 4XY 0.00085 0.00408 -0.00012 -0.00033 0.00109 59 4XZ -0.00472 0.00713 -0.00107 -0.00002 0.00613 60 4YZ 0.00176 0.00269 0.00031 0.00080 -0.00192 61 5 H 1S -0.06123 -0.03836 -0.01005 0.00876 -0.08124 62 2S -0.01269 -0.00261 -0.00389 0.00344 -0.02734 63 6 H 1S -0.06122 0.03837 -0.01005 -0.00876 0.08123 64 2S -0.01269 0.00262 -0.00389 -0.00344 0.02734 65 7 C 1S -0.00474 0.01206 -0.07241 -0.09541 -0.02251 66 2S 0.00927 -0.02322 0.14730 0.19676 0.04502 67 2PX 0.00303 0.01227 -0.08531 0.03100 0.01198 68 2PY 0.00304 0.01516 0.15593 -0.13079 -0.03061 69 2PZ 0.00726 -0.00044 -0.08062 -0.01986 0.00233 70 3S 0.00866 -0.02694 0.12860 0.18872 0.05486 71 3PX 0.00050 0.00446 -0.02247 -0.00190 0.00808 72 3PY -0.00014 -0.00038 0.02897 -0.02719 -0.00268 73 3PZ 0.00263 -0.00237 -0.01968 -0.01219 0.00727 74 4XX -0.00120 0.00037 -0.01419 -0.00289 -0.00136 75 4YY 0.00015 0.00102 0.00714 -0.00733 -0.00180 76 4ZZ 0.00048 0.00010 -0.00463 0.00003 0.00049 77 4XY -0.00019 -0.00103 0.00809 -0.00478 -0.00178 78 4XZ -0.00033 0.00044 -0.00622 0.00762 0.00190 79 4YZ 0.00006 -0.00039 0.00772 0.00424 0.00014 80 8 H 1S -0.00059 -0.01420 0.05360 0.11567 0.02285 81 2S -0.00151 -0.00614 0.01636 0.04773 0.01077 82 9 C 1S -0.00475 -0.01207 -0.07241 0.09541 0.02250 83 2S 0.00928 0.02324 0.14729 -0.19678 -0.04501 84 2PX 0.00302 -0.01226 -0.08531 -0.03100 -0.01197 85 2PY -0.00304 0.01516 -0.15595 -0.13077 -0.03063 86 2PZ 0.00726 0.00043 -0.08059 0.01989 -0.00233 87 3S 0.00867 0.02695 0.12859 -0.18873 -0.05485 88 3PX 0.00049 -0.00446 -0.02247 0.00190 -0.00808 89 3PY 0.00014 -0.00039 -0.02897 -0.02718 -0.00269 90 3PZ 0.00264 0.00237 -0.01968 0.01220 -0.00727 91 4XX -0.00120 -0.00037 -0.01419 0.00289 0.00136 92 4YY 0.00015 -0.00102 0.00714 0.00733 0.00180 93 4ZZ 0.00048 -0.00010 -0.00463 -0.00003 -0.00050 94 4XY 0.00019 -0.00103 -0.00809 -0.00478 -0.00178 95 4XZ -0.00033 -0.00044 -0.00622 -0.00762 -0.00190 96 4YZ -0.00006 -0.00039 -0.00772 0.00423 0.00014 97 10 H 1S -0.00058 0.01420 0.05359 -0.11567 -0.02285 98 2S -0.00151 0.00614 0.01636 -0.04773 -0.01077 99 11 H 1S -0.00148 0.07839 0.00120 0.00008 0.01615 100 2S -0.00162 0.01907 0.00015 -0.00330 0.00473 101 12 H 1S -0.00150 -0.07839 0.00120 -0.00006 -0.01615 102 2S -0.00162 -0.01907 0.00015 0.00331 -0.00473 103 13 C 1S -0.11131 -0.06710 0.00649 -0.03432 0.09318 104 2S 0.21420 0.13007 -0.01233 0.06894 -0.18931 105 2PX 0.00844 -0.01551 0.00763 -0.00344 -0.01269 106 2PY -0.03640 0.06529 0.00104 0.03477 -0.09508 107 2PZ 0.01721 -0.04148 -0.00619 0.00549 -0.02001 108 3S 0.18759 0.10776 -0.01227 0.06571 -0.17955 109 3PX 0.00519 -0.00524 0.00451 0.00040 -0.00932 110 3PY -0.00546 0.01783 -0.00001 0.00861 -0.03889 111 3PZ 0.00638 -0.00270 -0.00014 0.00279 -0.01636 112 4XX -0.00074 0.00076 0.00011 0.00151 -0.00477 113 4YY 0.00374 -0.00741 -0.00015 -0.00368 0.01016 114 4ZZ -0.00473 0.00513 0.00047 0.00010 0.00048 115 4XY 0.00066 -0.00119 -0.00021 -0.00017 -0.00150 116 4XZ -0.00196 0.00236 -0.00017 -0.00002 0.00246 117 4YZ 0.00143 -0.00345 0.00009 0.00087 -0.00255 118 14 H 1S 0.07058 0.04274 -0.00106 0.03078 -0.09334 119 2S 0.01290 0.00873 -0.00180 0.01474 -0.03179 120 15 H 1S 0.06843 0.04373 -0.00807 0.03305 -0.08667 121 2S 0.01613 0.00723 -0.00284 0.01301 -0.03160 122 16 C 1S -0.11130 0.06712 0.00650 0.03433 -0.09318 123 2S 0.21417 -0.13012 -0.01235 -0.06895 0.18931 124 2PX 0.00844 0.01551 0.00763 0.00345 0.01268 125 2PY 0.03642 0.06529 -0.00103 0.03476 -0.09507 126 2PZ 0.01722 0.04147 -0.00619 -0.00551 0.02003 127 3S 0.18755 -0.10780 -0.01229 -0.06572 0.17956 128 3PX 0.00519 0.00524 0.00451 -0.00040 0.00931 129 3PY 0.00547 0.01783 0.00001 0.00860 -0.03889 130 3PZ 0.00638 0.00269 -0.00014 -0.00279 0.01637 131 4XX -0.00074 -0.00076 0.00011 -0.00151 0.00477 132 4YY 0.00374 0.00741 -0.00015 0.00368 -0.01016 133 4ZZ -0.00473 -0.00513 0.00047 -0.00010 -0.00048 134 4XY -0.00066 -0.00119 0.00021 -0.00017 -0.00150 135 4XZ -0.00196 -0.00236 -0.00017 0.00002 -0.00246 136 4YZ -0.00143 -0.00346 -0.00009 0.00087 -0.00254 137 17 H 1S 0.07057 -0.04276 -0.00107 -0.03079 0.09334 138 2S 0.01290 -0.00874 -0.00180 -0.01474 0.03179 139 18 H 1S 0.06841 -0.04375 -0.00808 -0.03306 0.08667 140 2S 0.01612 -0.00724 -0.00284 -0.01302 0.03160 141 19 O 1S 0.00235 0.00715 0.07106 -0.02548 -0.00812 142 2S -0.00547 -0.01658 -0.16574 0.05881 0.01850 143 2PX -0.01378 -0.01549 0.07316 0.18529 0.05831 144 2PY 0.00429 0.00677 -0.08875 -0.05652 -0.01760 145 2PZ -0.00318 -0.00677 0.06654 0.16881 0.04084 146 3S -0.00824 -0.02076 -0.22092 0.08045 0.03084 147 3PX -0.00676 -0.00714 0.02849 0.08559 0.02718 148 3PY 0.00336 0.00377 -0.04835 -0.02424 -0.00915 149 3PZ -0.00012 -0.00252 0.02633 0.07957 0.01597 150 4XX 0.00056 0.00102 -0.00023 -0.00599 -0.00168 151 4YY -0.00086 -0.00046 0.01009 0.00336 0.00116 152 4ZZ 0.00012 0.00029 0.00085 -0.00283 -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 -0.00257 -0.00696 -0.00168 156 20 O 1S 0.00235 -0.00715 0.07106 0.02548 0.00812 157 2S -0.00547 0.01658 -0.16574 -0.05880 -0.01851 158 2PX -0.01378 0.01548 0.07316 -0.18529 -0.05830 159 2PY -0.00428 0.00677 0.08876 -0.05656 -0.01760 160 2PZ -0.00318 0.00675 0.06652 -0.16880 -0.04084 161 3S -0.00823 0.02076 -0.22093 -0.08043 -0.03085 162 3PX -0.00676 0.00714 0.02849 -0.08559 -0.02718 163 3PY -0.00336 0.00377 0.04835 -0.02426 -0.00915 164 3PZ -0.00012 0.00251 0.02632 -0.07956 -0.01597 165 4XX 0.00056 -0.00102 -0.00023 0.00599 0.00168 166 4YY -0.00086 0.00046 0.01009 -0.00336 -0.00115 167 4ZZ 0.00012 -0.00029 0.00085 0.00284 0.00068 168 4XY -0.00114 0.00052 0.00146 -0.00716 -0.00216 169 4XZ -0.00032 -0.00003 0.00109 0.00506 0.00057 170 4YZ -0.00038 0.00035 0.00257 -0.00696 -0.00168 171 21 C 1S 0.00912 0.00001 -0.12225 0.00000 0.00000 172 2S -0.01980 -0.00001 0.25807 0.00000 0.00001 173 2PX -0.00442 0.00000 0.06481 0.00000 0.00000 174 2PY 0.00000 -0.01881 0.00001 0.21590 0.06312 175 2PZ 0.00607 0.00000 0.06778 -0.00002 -0.00001 176 3S -0.01503 -0.00001 0.24382 0.00000 0.00001 177 3PX -0.00669 0.00000 0.02132 0.00000 0.00000 178 3PY 0.00000 -0.00189 0.00000 0.05678 0.01520 179 3PZ -0.00182 0.00000 0.02828 -0.00001 0.00000 180 4XX 0.00069 0.00000 0.00236 0.00000 0.00000 181 4YY -0.00042 0.00000 -0.01362 0.00000 0.00000 182 4ZZ 0.00029 0.00000 0.00146 0.00000 0.00000 183 4XY 0.00000 0.00129 0.00000 -0.01288 -0.00323 184 4XZ -0.00007 0.00000 -0.00553 0.00000 0.00000 185 4YZ 0.00000 0.00186 0.00000 -0.01405 -0.00448 186 22 H 1S -0.00772 0.00000 0.11585 0.00000 0.00000 187 2S 0.00021 0.00000 0.03820 0.00000 0.00000 188 23 H 1S -0.00191 0.00000 0.11587 0.00000 0.00000 189 2S 0.00654 0.00000 0.03555 0.00000 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 1 1 C 1S 0.05700 -0.00370 -0.00456 0.00525 -0.06954 2 2S -0.11520 0.00603 0.00979 -0.00987 0.14349 3 2PX 0.08939 -0.01931 -0.02768 0.11645 -0.06288 4 2PY -0.13460 0.00267 -0.00743 0.12255 -0.08213 5 2PZ 0.08850 -0.03279 -0.05975 0.14404 -0.07086 6 3S -0.10505 0.01671 0.01736 -0.01927 0.15380 7 3PX 0.02722 -0.00291 -0.00619 0.03702 -0.02733 8 3PY -0.02907 -0.00142 -0.00399 0.03503 -0.03359 9 3PZ 0.02889 -0.00949 -0.01935 0.04668 -0.03176 10 4XX 0.00703 -0.00040 0.00076 0.00090 -0.00320 11 4YY -0.00385 0.00038 0.00101 -0.00204 -0.00904 12 4ZZ 0.00294 -0.00007 -0.00049 -0.00341 0.00280 13 4XY -0.00455 0.00015 0.00020 0.00210 0.00786 14 4XZ 0.00046 -0.00055 -0.00003 -0.00132 0.00555 15 4YZ -0.00465 0.00026 0.00027 0.00046 0.00926 16 2 C 1S -0.10221 0.01243 0.00591 0.00758 0.06160 17 2S 0.20674 -0.02605 -0.01126 -0.01797 -0.12766 18 2PX 0.00355 0.00929 0.04268 -0.01430 -0.07389 19 2PY -0.07521 -0.01895 -0.04311 0.19958 0.11922 20 2PZ -0.00523 -0.00864 -0.02145 0.01119 -0.01967 21 3S 0.19341 -0.02642 -0.01499 -0.01836 -0.14638 22 3PX 0.00839 0.00957 0.01713 0.00485 -0.03068 23 3PY -0.03143 -0.00912 -0.02111 0.08102 0.04703 24 3PZ -0.00418 -0.00263 -0.00587 0.01018 -0.00078 25 4XX -0.00818 0.00096 0.00299 0.00020 0.00863 26 4YY 0.00404 -0.00063 0.00065 -0.00238 -0.01114 27 4ZZ -0.00854 0.00206 0.00006 -0.00181 0.00992 28 4XY -0.00041 0.00000 0.00187 -0.00216 -0.00004 29 4XZ -0.00002 -0.00128 0.00078 -0.00152 0.00499 30 4YZ 0.00150 0.00002 -0.00103 -0.00081 -0.00208 31 3 C 1S -0.10221 0.01243 0.00593 0.00758 -0.06160 32 2S 0.20674 -0.02605 -0.01129 -0.01797 0.12766 33 2PX 0.00354 0.00928 0.04265 -0.01427 0.07385 34 2PY 0.07521 0.01894 0.04309 -0.19958 0.11925 35 2PZ -0.00525 -0.00864 -0.02148 0.01122 0.01965 36 3S 0.19341 -0.02642 -0.01501 -0.01836 0.14637 37 3PX 0.00838 0.00956 0.01711 0.00486 0.03066 38 3PY 0.03143 0.00912 0.02110 -0.08101 0.04704 39 3PZ -0.00419 -0.00263 -0.00588 0.01019 0.00077 40 4XX -0.00818 0.00096 0.00300 0.00020 -0.00863 41 4YY 0.00404 -0.00063 0.00064 -0.00238 0.01114 42 4ZZ -0.00854 0.00206 0.00006 -0.00181 -0.00992 43 4XY 0.00041 0.00000 -0.00187 0.00216 -0.00005 44 4XZ -0.00002 -0.00128 0.00078 -0.00152 -0.00499 45 4YZ -0.00150 -0.00002 0.00103 0.00081 -0.00209 46 4 C 1S 0.05700 -0.00370 -0.00458 0.00524 0.06954 47 2S -0.11519 0.00604 0.00983 -0.00986 -0.14349 48 2PX 0.08938 -0.01931 -0.02769 0.11647 0.06289 49 2PY 0.13463 -0.00267 0.00744 -0.12251 -0.08209 50 2PZ 0.08848 -0.03278 -0.05976 0.14405 0.07087 51 3S -0.10504 0.01671 0.01739 -0.01926 -0.15379 52 3PX 0.02722 -0.00291 -0.00620 0.03703 0.02734 53 3PY 0.02908 0.00142 0.00400 -0.03502 -0.03357 54 3PZ 0.02888 -0.00949 -0.01936 0.04669 0.03177 55 4XX 0.00702 -0.00040 0.00076 0.00090 0.00320 56 4YY -0.00385 0.00038 0.00100 -0.00204 0.00904 57 4ZZ 0.00294 -0.00007 -0.00049 -0.00341 -0.00280 58 4XY 0.00455 -0.00015 -0.00021 -0.00210 0.00786 59 4XZ 0.00046 -0.00055 -0.00003 -0.00131 -0.00556 60 4YZ 0.00466 -0.00026 -0.00027 -0.00046 0.00926 61 5 H 1S -0.06454 0.01841 0.03452 -0.12050 0.13843 62 2S -0.02740 0.01176 0.02237 -0.08523 0.08666 63 6 H 1S -0.06453 0.01841 0.03455 -0.12050 -0.13843 64 2S -0.02740 0.01176 0.02239 -0.08522 -0.08665 65 7 C 1S 0.00937 -0.01088 -0.00407 -0.00035 0.00588 66 2S -0.02083 0.02184 0.00862 0.00108 -0.01077 67 2PX -0.02356 -0.04637 -0.05097 -0.03424 0.05262 68 2PY -0.04752 -0.19534 -0.06024 -0.03874 0.01149 69 2PZ 0.00371 -0.15377 0.06749 0.01085 0.03788 70 3S -0.00965 0.04435 0.01529 0.00642 -0.01816 71 3PX -0.00746 -0.00762 -0.02764 -0.01432 0.01824 72 3PY -0.01394 -0.06106 -0.01983 -0.01141 0.00885 73 3PZ 0.00437 -0.05090 0.03234 0.00446 0.00578 74 4XX 0.00152 -0.00174 -0.00691 -0.00150 0.00273 75 4YY -0.00087 0.00133 -0.00001 -0.00014 -0.00111 76 4ZZ 0.00115 0.00280 0.00727 0.00239 -0.00125 77 4XY -0.00091 -0.00669 -0.00442 -0.00441 -0.00558 78 4XZ -0.00110 -0.00280 0.00205 -0.00093 0.00326 79 4YZ -0.00074 -0.00165 -0.00110 -0.00030 -0.00424 80 8 H 1S 0.00745 0.12876 0.00465 0.00975 -0.03701 81 2S 0.00579 0.07793 0.00772 0.00247 -0.02724 82 9 C 1S 0.00936 -0.01088 -0.00407 -0.00035 -0.00589 83 2S -0.02080 0.02184 0.00862 0.00108 0.01079 84 2PX -0.02354 -0.04637 -0.05097 -0.03425 -0.05261 85 2PY 0.04754 0.19531 0.06026 0.03874 0.01149 86 2PZ 0.00370 -0.15381 0.06747 0.01084 -0.03789 87 3S -0.00963 0.04435 0.01529 0.00642 0.01816 88 3PX -0.00746 -0.00762 -0.02764 -0.01432 -0.01824 89 3PY 0.01394 0.06105 0.01984 0.01141 0.00885 90 3PZ 0.00436 -0.05090 0.03234 0.00446 -0.00578 91 4XX 0.00152 -0.00174 -0.00691 -0.00150 -0.00273 92 4YY -0.00087 0.00133 -0.00001 -0.00014 0.00111 93 4ZZ 0.00115 0.00280 0.00727 0.00239 0.00125 94 4XY 0.00092 0.00669 0.00442 0.00440 -0.00558 95 4XZ -0.00110 -0.00280 0.00205 -0.00093 -0.00325 96 4YZ 0.00074 0.00165 0.00110 0.00030 -0.00424 97 10 H 1S 0.00747 0.12876 0.00465 0.00975 0.03702 98 2S 0.00580 0.07793 0.00772 0.00248 0.02725 99 11 H 1S 0.11678 0.00021 0.02010 -0.11150 0.13179 100 2S 0.05092 0.00380 0.01349 -0.06812 0.08344 101 12 H 1S 0.11678 0.00021 0.02013 -0.11151 -0.13178 102 2S 0.05092 0.00380 0.01351 -0.06812 -0.08343 103 13 C 1S 0.04252 -0.00808 0.00682 0.00557 0.04544 104 2S -0.08563 0.01802 -0.01495 -0.01014 -0.09134 105 2PX -0.02396 0.00211 0.09666 -0.03187 -0.00778 106 2PY 0.07741 -0.00184 0.02338 -0.08420 -0.03414 107 2PZ -0.10178 0.03755 0.00527 -0.10168 -0.10450 108 3S -0.08413 0.01120 -0.01993 -0.02787 -0.12230 109 3PX -0.00902 -0.00468 0.04046 -0.01506 -0.00728 110 3PY 0.02419 -0.00042 0.00271 -0.03836 -0.00864 111 3PZ -0.03482 0.01451 -0.00661 -0.04012 -0.04433 112 4XX -0.00235 0.00082 0.00328 -0.00497 -0.00641 113 4YY -0.00228 0.00097 -0.00078 -0.00095 0.00754 114 4ZZ 0.00760 -0.00105 -0.00189 0.00213 0.00294 115 4XY -0.00165 0.00026 0.00069 0.00075 -0.00126 116 4XZ 0.00378 -0.00097 0.00063 0.00323 0.00274 117 4YZ -0.00494 0.00010 -0.00095 0.00328 -0.00987 118 14 H 1S -0.04246 0.01138 0.05539 -0.04761 -0.06777 119 2S -0.01761 0.01371 0.05150 -0.02203 -0.03710 120 15 H 1S -0.04641 0.01879 -0.03239 -0.04632 -0.08452 121 2S -0.02136 0.00974 -0.01511 -0.03115 -0.05213 122 16 C 1S 0.04252 -0.00808 0.00682 0.00557 -0.04544 123 2S -0.08562 0.01802 -0.01495 -0.01014 0.09134 124 2PX -0.02395 0.00211 0.09665 -0.03188 0.00770 125 2PY -0.07743 0.00185 -0.02339 0.08418 -0.03414 126 2PZ -0.10177 0.03755 0.00527 -0.10169 0.10454 127 3S -0.08413 0.01121 -0.01994 -0.02786 0.12229 128 3PX -0.00902 -0.00468 0.04047 -0.01507 0.00725 129 3PY -0.02420 0.00042 -0.00272 0.03835 -0.00864 130 3PZ -0.03481 0.01451 -0.00661 -0.04013 0.04434 131 4XX -0.00235 0.00083 0.00328 -0.00497 0.00641 132 4YY -0.00228 0.00097 -0.00078 -0.00096 -0.00754 133 4ZZ 0.00760 -0.00105 -0.00188 0.00214 -0.00294 134 4XY 0.00165 -0.00026 -0.00069 -0.00075 -0.00126 135 4XZ 0.00378 -0.00097 0.00063 0.00323 -0.00274 136 4YZ 0.00494 -0.00010 0.00095 -0.00328 -0.00987 137 17 H 1S -0.04246 0.01138 0.05537 -0.04764 0.06776 138 2S -0.01761 0.01371 0.05149 -0.02204 0.03710 139 18 H 1S -0.04640 0.01879 -0.03240 -0.04630 0.08455 140 2S -0.02136 0.00974 -0.01512 -0.03114 0.05215 141 19 O 1S -0.00787 -0.02952 -0.00277 -0.01110 0.00414 142 2S 0.01893 0.06741 0.00642 0.02494 -0.00879 143 2PX 0.00462 0.05352 -0.16048 -0.03337 0.06326 144 2PY 0.02736 0.19859 0.08018 0.06939 -0.01145 145 2PZ 0.00850 -0.05737 0.12566 0.03151 0.05852 146 3S 0.02410 0.09922 0.00696 0.04169 -0.02137 147 3PX 0.00459 0.03584 -0.08927 -0.01746 0.03351 148 3PY 0.01586 0.11636 0.04814 0.04077 -0.00386 149 3PZ 0.00532 -0.02721 0.07607 0.01900 0.02976 150 4XX 0.00143 0.00629 0.00441 0.00253 0.00040 151 4YY -0.00199 -0.01676 -0.00726 -0.00596 0.00109 152 4ZZ 0.00065 0.00841 0.00325 0.00174 0.00074 153 4XY -0.00204 -0.01180 0.00815 0.00046 -0.00280 154 4XZ 0.00007 0.00511 -0.00055 0.00080 0.00002 155 4YZ -0.00149 -0.00143 -0.01119 -0.00382 -0.00236 156 20 O 1S -0.00787 -0.02952 -0.00277 -0.01110 -0.00414 157 2S 0.01893 0.06741 0.00642 0.02494 0.00879 158 2PX 0.00465 0.05353 -0.16047 -0.03339 -0.06331 159 2PY -0.02735 -0.19859 -0.08015 -0.06939 -0.01148 160 2PZ 0.00854 -0.05733 0.12568 0.03151 -0.05850 161 3S 0.02411 0.09922 0.00696 0.04170 0.02137 162 3PX 0.00461 0.03584 -0.08927 -0.01747 -0.03354 163 3PY -0.01586 -0.11636 -0.04812 -0.04077 -0.00388 164 3PZ 0.00534 -0.02719 0.07608 0.01900 -0.02974 165 4XX 0.00143 0.00629 0.00441 0.00253 -0.00040 166 4YY -0.00198 -0.01676 -0.00726 -0.00596 -0.00110 167 4ZZ 0.00065 0.00841 0.00325 0.00174 -0.00074 168 4XY 0.00205 0.01180 -0.00815 -0.00047 -0.00280 169 4XZ 0.00007 0.00511 -0.00055 0.00080 -0.00002 170 4YZ 0.00149 0.00144 0.01119 0.00382 -0.00235 171 21 C 1S -0.00096 -0.01077 -0.00554 0.00027 0.00000 172 2S 0.00286 0.02344 0.00836 -0.00201 0.00000 173 2PX 0.01562 0.22011 -0.14688 -0.00045 -0.00003 174 2PY -0.00002 0.00001 0.00002 0.00002 0.07078 175 2PZ 0.00729 0.07973 0.30138 0.09949 0.00006 176 3S 0.00474 0.04138 0.02726 0.00855 0.00001 177 3PX 0.00845 0.08451 -0.07300 -0.00356 -0.00001 178 3PY 0.00000 0.00000 0.00001 0.00001 0.02804 179 3PZ 0.00408 0.01924 0.11942 0.04302 0.00002 180 4XX -0.00055 -0.00014 -0.00211 -0.00084 0.00000 181 4YY 0.00114 -0.00245 -0.00482 -0.00048 0.00000 182 4ZZ -0.00100 -0.00010 0.00614 0.00098 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 -0.00227 184 4XZ -0.00164 -0.01453 -0.00686 -0.00449 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00290 186 22 H 1S 0.00690 0.10833 -0.09034 -0.00870 -0.00002 187 2S 0.00243 0.06408 -0.05003 -0.00280 -0.00002 188 23 H 1S 0.00034 0.02998 0.17195 0.04819 0.00004 189 2S -0.00428 0.02516 0.10560 0.02521 0.00002 26 27 28 29 30 O O O O O Eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 1 1 C 1S 0.01120 0.00120 -0.00259 0.00504 -0.00674 2 2S -0.02096 -0.00220 0.00791 -0.01054 0.01764 3 2PX 0.01417 0.00927 -0.03107 -0.15430 0.12103 4 2PY 0.01102 0.05720 0.03608 0.19642 0.01488 5 2PZ 0.03525 -0.05815 -0.01680 -0.07673 0.16407 6 3S -0.03569 -0.00517 -0.00333 -0.01434 0.02552 7 3PX -0.00017 0.00837 -0.01601 -0.06152 0.01631 8 3PY -0.00466 0.01737 0.01230 0.07223 0.03690 9 3PZ 0.01225 -0.02820 -0.00607 -0.02507 0.03668 10 4XX -0.00010 0.00217 -0.00089 -0.00437 0.00157 11 4YY 0.00214 0.00037 0.00117 0.00309 -0.00777 12 4ZZ 0.00008 -0.00265 0.00010 0.00260 0.00083 13 4XY -0.00198 0.00173 0.00027 0.00082 -0.00671 14 4XZ -0.00022 -0.00064 0.00069 -0.00131 0.00156 15 4YZ -0.00367 0.00012 0.00047 0.00073 -0.01097 16 2 C 1S -0.02373 -0.00059 -0.00395 -0.00060 -0.02736 17 2S 0.04993 -0.00099 0.00775 0.00101 0.06302 18 2PX -0.01204 0.10545 0.03941 0.12510 -0.10105 19 2PY -0.02919 0.01635 -0.00076 -0.03516 0.25433 20 2PZ 0.02251 0.00101 0.04134 0.23683 0.03098 21 3S 0.05783 0.01168 0.01691 0.01219 0.09500 22 3PX -0.00312 0.04404 0.01134 0.03647 -0.04769 23 3PY -0.00934 0.01976 0.00856 -0.00709 0.07515 24 3PZ 0.02116 -0.00503 0.01306 0.08431 0.01002 25 4XX -0.00268 -0.00004 0.00022 -0.00440 0.00057 26 4YY 0.00332 0.00143 0.00081 0.00260 -0.01169 27 4ZZ -0.00431 -0.00111 -0.00159 0.00350 0.00279 28 4XY -0.00059 0.00365 0.00091 0.00120 -0.00320 29 4XZ 0.00067 0.00388 0.00245 -0.00455 -0.00024 30 4YZ 0.00094 -0.00053 0.00121 0.00457 -0.00081 31 3 C 1S 0.02373 -0.00063 -0.00396 -0.00059 0.02737 32 2S -0.04993 -0.00092 0.00777 0.00098 -0.06302 33 2PX 0.01215 0.10546 0.03941 0.12516 0.10094 34 2PY -0.02920 -0.01628 0.00079 0.03532 0.25433 35 2PZ -0.02247 0.00101 0.04133 0.23680 -0.03115 36 3S -0.05781 0.01177 0.01693 0.01214 -0.09502 37 3PX 0.00316 0.04405 0.01134 0.03650 0.04765 38 3PY -0.00936 -0.01974 -0.00855 0.00714 0.07515 39 3PZ -0.02115 -0.00502 0.01307 0.08430 -0.01008 40 4XX 0.00268 -0.00005 0.00022 -0.00440 -0.00056 41 4YY -0.00332 0.00144 0.00081 0.00260 0.01169 42 4ZZ 0.00431 -0.00111 -0.00159 0.00350 -0.00279 43 4XY -0.00059 -0.00365 -0.00091 -0.00121 -0.00320 44 4XZ -0.00067 0.00387 0.00245 -0.00454 0.00024 45 4YZ 0.00094 0.00052 -0.00121 -0.00457 -0.00081 46 4 C 1S -0.01120 0.00123 -0.00257 0.00504 0.00673 47 2S 0.02096 -0.00226 0.00789 -0.01054 -0.01763 48 2PX -0.01418 0.00932 -0.03105 -0.15433 -0.12096 49 2PY 0.01095 -0.05724 -0.03610 -0.19644 0.01495 50 2PZ -0.03530 -0.05808 -0.01678 -0.07679 -0.16403 51 3S 0.03569 -0.00524 -0.00336 -0.01433 -0.02552 52 3PX 0.00017 0.00838 -0.01600 -0.06152 -0.01628 53 3PY -0.00468 -0.01738 -0.01231 -0.07222 0.03694 54 3PZ -0.01227 -0.02817 -0.00606 -0.02507 -0.03667 55 4XX 0.00010 0.00217 -0.00088 -0.00437 -0.00156 56 4YY -0.00214 0.00037 0.00117 0.00309 0.00776 57 4ZZ -0.00008 -0.00265 0.00010 0.00260 -0.00083 58 4XY -0.00198 -0.00173 -0.00027 -0.00083 -0.00671 59 4XZ 0.00022 -0.00064 0.00069 -0.00131 -0.00156 60 4YZ -0.00367 -0.00011 -0.00047 -0.00074 -0.01097 61 5 H 1S -0.03400 0.00338 0.00881 0.01604 -0.11250 62 2S -0.02851 0.00149 0.00539 0.01588 -0.10980 63 6 H 1S 0.03402 0.00330 0.00878 0.01610 0.11250 64 2S 0.02851 0.00143 0.00537 0.01594 0.10979 65 7 C 1S 0.04335 0.00846 -0.00357 -0.00432 -0.00571 66 2S -0.08674 -0.02290 0.01068 0.00808 0.00806 67 2PX 0.13353 -0.09455 0.13116 -0.02800 0.01139 68 2PY 0.07245 0.02201 -0.00089 0.01147 -0.00262 69 2PZ 0.20087 -0.03059 0.16378 -0.02589 -0.02551 70 3S -0.13910 -0.00851 0.01256 0.01685 0.04802 71 3PX 0.03562 -0.03421 0.04726 -0.00534 0.00372 72 3PY 0.00528 0.00616 -0.00328 -0.00033 0.01918 73 3PZ 0.05306 -0.00402 0.06048 -0.00699 -0.01614 74 4XX 0.01110 0.00027 0.00659 -0.00395 0.00160 75 4YY -0.00183 0.00045 -0.00230 0.00138 -0.00149 76 4ZZ -0.00420 0.00122 -0.00650 0.00176 -0.00185 77 4XY -0.01347 0.00070 -0.00450 0.00022 -0.00121 78 4XZ 0.00595 -0.00537 0.00274 -0.00138 -0.00025 79 4YZ -0.02186 0.00208 -0.00452 0.00011 0.00320 80 8 H 1S -0.18978 0.01012 -0.08952 0.01444 0.01385 81 2S -0.14822 0.01122 -0.07276 0.00772 0.00331 82 9 C 1S -0.04334 0.00850 -0.00356 -0.00432 0.00571 83 2S 0.08673 -0.02297 0.01065 0.00807 -0.00806 84 2PX -0.13358 -0.09446 0.13120 -0.02800 -0.01139 85 2PY 0.07240 -0.02207 0.00090 -0.01149 -0.00266 86 2PZ -0.20087 -0.03043 0.16383 -0.02585 0.02553 87 3S 0.13910 -0.00861 0.01252 0.01682 -0.04801 88 3PX -0.03564 -0.03419 0.04726 -0.00534 -0.00373 89 3PY 0.00526 -0.00617 0.00329 0.00033 0.01917 90 3PZ -0.05305 -0.00397 0.06050 -0.00698 0.01614 91 4XX -0.01110 0.00028 0.00659 -0.00395 -0.00160 92 4YY 0.00182 0.00045 -0.00230 0.00138 0.00149 93 4ZZ 0.00420 0.00122 -0.00650 0.00176 0.00185 94 4XY -0.01347 -0.00069 0.00451 -0.00022 -0.00121 95 4XZ -0.00595 -0.00537 0.00274 -0.00138 0.00025 96 4YZ -0.02186 -0.00206 0.00452 -0.00011 0.00320 97 10 H 1S 0.18977 0.00997 -0.08956 0.01441 -0.01388 98 2S 0.14822 0.01111 -0.07280 0.00770 -0.00333 99 11 H 1S -0.03818 -0.00203 0.00459 0.02007 0.13986 100 2S -0.02416 0.00274 0.00596 0.01918 0.14215 101 12 H 1S 0.03818 -0.00210 0.00457 0.02002 -0.13988 102 2S 0.02417 0.00269 0.00595 0.01913 -0.14217 103 13 C 1S -0.01410 -0.00515 -0.00043 0.00003 0.00885 104 2S 0.03010 0.01139 0.00049 0.00168 -0.01673 105 2PX 0.01810 0.22936 0.07293 -0.12351 0.12750 106 2PY 0.01120 -0.01037 0.01417 0.14017 0.01426 107 2PZ 0.04244 -0.10560 -0.07155 -0.15615 0.07842 108 3S 0.04061 0.01704 0.00839 0.00238 -0.05380 109 3PX -0.00221 0.10343 0.03543 -0.05635 0.06033 110 3PY 0.00920 0.00079 0.01008 0.06579 0.03113 111 3PZ 0.02052 -0.04035 -0.02591 -0.07065 0.02681 112 4XX 0.00244 0.00088 -0.00017 -0.00463 0.00344 113 4YY -0.00212 0.00103 -0.00008 -0.00205 0.00505 114 4ZZ -0.00061 -0.00332 -0.00083 0.00507 -0.00688 115 4XY 0.00150 0.00302 0.00087 -0.00124 0.00780 116 4XZ -0.00133 0.00827 0.00354 -0.00200 -0.00167 117 4YZ 0.00352 -0.00013 -0.00057 -0.00272 0.00142 118 14 H 1S 0.03174 0.09951 0.02825 -0.06366 0.08257 119 2S 0.02296 0.06365 0.00949 -0.04915 0.07454 120 15 H 1S 0.02573 -0.12774 -0.05406 0.01220 -0.02405 121 2S 0.01200 -0.10026 -0.04367 0.00922 -0.01493 122 16 C 1S 0.01410 -0.00518 -0.00044 0.00002 -0.00885 123 2S -0.03009 0.01145 0.00051 0.00169 0.01672 124 2PX -0.01789 0.22940 0.07294 -0.12358 -0.12741 125 2PY 0.01118 0.01031 -0.01420 -0.14019 0.01425 126 2PZ -0.04256 -0.10550 -0.07151 -0.15616 -0.07835 127 3S -0.04060 0.01711 0.00841 0.00240 0.05379 128 3PX 0.00231 0.10343 0.03543 -0.05638 -0.06029 129 3PY 0.00919 -0.00082 -0.01009 -0.06578 0.03114 130 3PZ -0.02056 -0.04031 -0.02589 -0.07064 -0.02679 131 4XX -0.00244 0.00088 -0.00017 -0.00463 -0.00344 132 4YY 0.00212 0.00102 -0.00008 -0.00205 -0.00505 133 4ZZ 0.00061 -0.00332 -0.00083 0.00507 0.00687 134 4XY 0.00150 -0.00302 -0.00087 0.00124 0.00780 135 4XZ 0.00134 0.00828 0.00354 -0.00200 0.00167 136 4YZ 0.00352 0.00012 0.00057 0.00273 0.00142 137 17 H 1S -0.03166 0.09955 0.02825 -0.06372 -0.08251 138 2S -0.02291 0.06368 0.00950 -0.04921 -0.07450 139 18 H 1S -0.02584 -0.12770 -0.05405 0.01225 0.02407 140 2S -0.01208 -0.10024 -0.04366 0.00926 0.01495 141 19 O 1S 0.01679 -0.01268 0.02331 -0.00419 0.00046 142 2S -0.03654 0.02833 -0.05156 0.00895 -0.00285 143 2PX 0.20198 0.12874 -0.15376 0.02088 -0.04589 144 2PY -0.02964 0.00070 0.02246 0.01390 0.02108 145 2PZ 0.12172 0.05264 -0.18960 0.04673 0.05295 146 3S -0.08737 0.04954 -0.10460 0.01780 0.00123 147 3PX 0.10903 0.07171 -0.08060 0.01161 -0.03277 148 3PY -0.00785 0.00893 0.00850 0.00961 0.01281 149 3PZ 0.05878 0.02979 -0.10566 0.03041 0.03687 150 4XX -0.00009 -0.00067 0.00830 -0.00066 0.00101 151 4YY 0.00227 -0.00028 -0.00208 -0.00071 -0.00156 152 4ZZ 0.00539 -0.00301 0.00038 -0.00006 -0.00122 153 4XY -0.00859 -0.00644 0.00493 -0.00083 0.00145 154 4XZ 0.00199 -0.00354 0.00343 -0.00036 -0.00144 155 4YZ -0.00511 -0.00045 0.00949 -0.00241 -0.00199 156 20 O 1S -0.01680 -0.01266 0.02331 -0.00419 -0.00047 157 2S 0.03654 0.02830 -0.05157 0.00895 0.00286 158 2PX -0.20191 0.12890 -0.15371 0.02091 0.04590 159 2PY -0.02966 -0.00066 -0.02249 -0.01388 0.02102 160 2PZ -0.12173 0.05271 -0.18957 0.04671 -0.05296 161 3S 0.08737 0.04948 -0.10462 0.01779 -0.00120 162 3PX -0.10899 0.07180 -0.08057 0.01163 0.03278 163 3PY -0.00787 -0.00891 -0.00852 -0.00960 0.01277 164 3PZ -0.05879 0.02982 -0.10564 0.03040 -0.03688 165 4XX 0.00009 -0.00067 0.00830 -0.00066 -0.00101 166 4YY -0.00227 -0.00028 -0.00208 -0.00071 0.00156 167 4ZZ -0.00539 -0.00301 0.00038 -0.00006 0.00122 168 4XY -0.00858 0.00645 -0.00493 0.00083 0.00145 169 4XZ -0.00199 -0.00354 0.00343 -0.00036 0.00144 170 4YZ -0.00511 0.00045 -0.00949 0.00241 -0.00199 171 21 C 1S 0.00000 0.01987 -0.02040 -0.00014 0.00001 172 2S -0.00001 -0.04360 0.04007 0.00102 -0.00001 173 2PX 0.00005 0.00867 0.29899 -0.03914 0.00003 174 2PY 0.19148 -0.00009 -0.00001 -0.00001 -0.00993 175 2PZ -0.00010 -0.19840 0.06921 0.01122 0.00000 176 3S -0.00001 -0.05147 0.05404 0.00650 -0.00001 177 3PX 0.00001 -0.00574 0.10989 -0.00774 0.00001 178 3PY 0.08924 -0.00004 -0.00001 0.00000 0.00178 179 3PZ -0.00005 -0.08661 0.01955 0.01502 0.00000 180 4XX 0.00000 -0.00316 0.02269 -0.00375 0.00000 181 4YY 0.00000 0.01639 -0.02990 0.00468 0.00000 182 4ZZ 0.00000 -0.01230 0.00792 -0.00148 0.00000 183 4XY -0.00391 0.00000 0.00000 0.00000 -0.00212 184 4XZ 0.00000 0.00183 -0.00456 -0.00025 0.00000 185 4YZ -0.00850 0.00000 0.00000 0.00000 0.00433 186 22 H 1S 0.00003 -0.00166 0.19585 -0.02668 0.00001 187 2S 0.00003 0.00843 0.14792 -0.02503 0.00001 188 23 H 1S -0.00006 -0.12927 0.03821 0.00245 -0.00001 189 2S -0.00003 -0.07777 0.03193 -0.01651 0.00000 31 32 33 34 35 O O O O O Eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 1 1 C 1S 0.00999 -0.01764 0.01083 0.00563 0.00511 2 2S -0.02442 0.04016 -0.02195 -0.00835 -0.01106 3 2PX -0.02174 0.07886 -0.05002 -0.02593 0.06474 4 2PY -0.11437 0.19125 -0.00072 0.00044 0.08213 5 2PZ -0.06210 0.09331 -0.01745 -0.01614 -0.08544 6 3S -0.01834 0.06650 -0.07765 -0.05451 -0.01058 7 3PX -0.00345 0.03126 -0.03148 -0.02534 0.03995 8 3PY -0.03864 0.05038 -0.01269 -0.00307 0.03212 9 3PZ -0.02361 0.02974 -0.01972 -0.01899 -0.04541 10 4XX 0.00311 -0.00315 -0.00321 -0.00086 0.00326 11 4YY -0.00326 0.00571 0.00484 0.00224 0.00106 12 4ZZ 0.00360 -0.00915 0.00062 0.00079 -0.00378 13 4XY 0.00093 -0.00115 0.00197 0.00123 0.00182 14 4XZ 0.00264 -0.00609 -0.00204 -0.00113 -0.00290 15 4YZ 0.00077 -0.00278 -0.00017 0.00078 -0.00156 16 2 C 1S 0.00339 0.00256 0.00623 0.00442 0.00778 17 2S -0.00582 -0.00655 -0.01854 -0.01276 -0.01954 18 2PX 0.00252 -0.01299 -0.05238 -0.01321 0.09596 19 2PY 0.01289 -0.05039 -0.13677 -0.05871 -0.02132 20 2PZ -0.01550 -0.03912 0.03082 0.01262 -0.06735 21 3S -0.01606 -0.01082 0.01222 0.01656 -0.01464 22 3PX 0.00159 0.01052 -0.05380 -0.02955 0.05666 23 3PY 0.00481 -0.00966 -0.01683 -0.00962 -0.00985 24 3PZ -0.00693 0.01470 0.01455 0.00025 -0.04227 25 4XX 0.00094 -0.00035 -0.00514 -0.00165 -0.00137 26 4YY -0.00196 0.00346 0.00662 0.00265 0.00410 27 4ZZ 0.00151 -0.00076 -0.00026 0.00010 0.00218 28 4XY 0.00435 -0.00588 -0.00128 -0.00025 0.00135 29 4XZ -0.00133 -0.00137 -0.00401 -0.00235 -0.00624 30 4YZ 0.00223 -0.01022 0.00122 0.00048 -0.00250 31 3 C 1S 0.00338 0.00256 -0.00623 -0.00442 0.00778 32 2S -0.00581 -0.00655 0.01853 0.01276 -0.01953 33 2PX 0.00249 -0.01303 0.05234 0.01320 0.09596 34 2PY -0.01291 0.05038 -0.13677 -0.05872 0.02132 35 2PZ -0.01548 -0.03913 -0.03082 -0.01262 -0.06733 36 3S -0.01607 -0.01080 -0.01224 -0.01657 -0.01466 37 3PX 0.00157 0.01051 0.05378 0.02954 0.05667 38 3PY -0.00480 0.00966 -0.01682 -0.00961 0.00987 39 3PZ -0.00693 0.01470 -0.01456 -0.00026 -0.04226 40 4XX 0.00094 -0.00035 0.00515 0.00165 -0.00137 41 4YY -0.00197 0.00347 -0.00663 -0.00265 0.00410 42 4ZZ 0.00151 -0.00077 0.00026 -0.00010 0.00218 43 4XY -0.00435 0.00588 -0.00128 -0.00025 -0.00135 44 4XZ -0.00133 -0.00138 0.00402 0.00235 -0.00624 45 4YZ -0.00222 0.01022 0.00123 0.00048 0.00250 46 4 C 1S 0.00999 -0.01764 -0.01083 -0.00563 0.00511 47 2S -0.02442 0.04016 0.02196 0.00836 -0.01106 48 2PX -0.02174 0.07890 0.05003 0.02593 0.06474 49 2PY 0.11435 -0.19123 -0.00066 0.00047 -0.08213 50 2PZ -0.06209 0.09336 0.01749 0.01615 -0.08544 51 3S -0.01834 0.06649 0.07767 0.05451 -0.01055 52 3PX -0.00346 0.03126 0.03148 0.02534 0.03996 53 3PY 0.03862 -0.05037 -0.01266 -0.00305 -0.03213 54 3PZ -0.02361 0.02974 0.01974 0.01900 -0.04540 55 4XX 0.00311 -0.00315 0.00321 0.00086 0.00326 56 4YY -0.00326 0.00571 -0.00484 -0.00224 0.00106 57 4ZZ 0.00360 -0.00916 -0.00062 -0.00079 -0.00378 58 4XY -0.00093 0.00115 0.00197 0.00123 -0.00182 59 4XZ 0.00264 -0.00609 0.00204 0.00113 -0.00290 60 4YZ -0.00076 0.00278 -0.00017 0.00078 0.00156 61 5 H 1S 0.06114 -0.11467 0.01200 0.01066 -0.01681 62 2S 0.05781 -0.11958 0.00973 0.00875 -0.01666 63 6 H 1S 0.06113 -0.11468 -0.01200 -0.01066 -0.01680 64 2S 0.05780 -0.11960 -0.00973 -0.00875 -0.01665 65 7 C 1S -0.01689 -0.00694 0.01729 -0.03095 0.00027 66 2S 0.03769 0.01690 -0.03517 0.07035 -0.00351 67 2PX -0.11956 -0.02817 0.05554 0.07432 -0.12388 68 2PY 0.23110 0.11832 0.00838 0.00356 -0.18250 69 2PZ 0.09959 0.03291 -0.08250 0.04469 0.12771 70 3S 0.05887 0.02341 -0.07142 0.10612 -0.00159 71 3PX -0.05942 -0.01763 0.05557 -0.00859 -0.08671 72 3PY 0.05969 0.02882 -0.01930 0.05217 -0.05864 73 3PZ 0.04602 0.00577 -0.03759 -0.01251 0.08091 74 4XX -0.01016 -0.00359 0.00612 0.00543 -0.00039 75 4YY 0.00909 0.00439 0.00395 -0.01151 -0.00544 76 4ZZ -0.00693 -0.00473 -0.00789 0.00274 0.00897 77 4XY -0.00675 -0.00170 -0.00604 0.00330 -0.00188 78 4XZ -0.00732 -0.00269 -0.00250 0.00900 0.00648 79 4YZ -0.00407 -0.00262 0.00412 0.00351 0.00620 80 8 H 1S -0.10332 -0.05197 0.00693 0.00527 0.04078 81 2S -0.09582 -0.05555 0.01354 -0.00959 0.05590 82 9 C 1S -0.01689 -0.00694 -0.01729 0.03094 0.00027 83 2S 0.03769 0.01690 0.03518 -0.07035 -0.00351 84 2PX -0.11955 -0.02816 -0.05554 -0.07431 -0.12389 85 2PY -0.23108 -0.11831 0.00833 0.00353 0.18252 86 2PZ 0.09962 0.03292 0.08249 -0.04469 0.12769 87 3S 0.05887 0.02340 0.07143 -0.10611 -0.00159 88 3PX -0.05941 -0.01762 -0.05557 0.00860 -0.08671 89 3PY -0.05968 -0.02882 -0.01931 0.05217 0.05865 90 3PZ 0.04602 0.00577 0.03759 0.01250 0.08090 91 4XX -0.01016 -0.00358 -0.00612 -0.00543 -0.00040 92 4YY 0.00909 0.00439 -0.00395 0.01151 -0.00544 93 4ZZ -0.00694 -0.00473 0.00789 -0.00274 0.00897 94 4XY 0.00675 0.00170 -0.00604 0.00330 0.00188 95 4XZ -0.00732 -0.00269 0.00250 -0.00900 0.00648 96 4YZ 0.00406 0.00262 0.00412 0.00351 -0.00620 97 10 H 1S -0.10332 -0.05196 -0.00695 -0.00528 0.04079 98 2S -0.09582 -0.05554 -0.01356 0.00958 0.05590 99 11 H 1S -0.01388 0.03208 -0.07865 -0.03237 0.02009 100 2S -0.01013 0.03590 -0.08719 -0.02908 0.02220 101 12 H 1S -0.01387 0.03208 0.07864 0.03235 0.02009 102 2S -0.01011 0.03590 0.08717 0.02906 0.02221 103 13 C 1S -0.00305 0.02068 -0.00248 -0.00130 0.00272 104 2S 0.00755 -0.04515 -0.00037 0.00386 -0.00793 105 2PX -0.08124 0.04525 0.15596 0.08160 -0.08060 106 2PY -0.07394 0.21893 -0.01043 -0.00255 -0.04208 107 2PZ -0.00718 0.16427 -0.09246 -0.04275 0.06563 108 3S 0.00372 -0.08487 0.04620 -0.00037 0.00102 109 3PX -0.03277 0.01865 0.06140 0.02248 -0.03263 110 3PY -0.03468 0.09034 -0.04179 -0.01345 -0.01866 111 3PZ -0.01609 0.08314 -0.06035 -0.02688 0.02493 112 4XX -0.00435 0.01048 0.00123 0.00088 -0.00330 113 4YY 0.00171 -0.00682 -0.00236 -0.00079 0.00059 114 4ZZ 0.00110 0.00220 -0.00012 -0.00014 0.00286 115 4XY -0.00073 0.00052 0.01121 0.00586 -0.00004 116 4XZ -0.00447 -0.00227 0.00668 0.00433 -0.00977 117 4YZ 0.00023 0.00023 -0.00379 -0.00186 0.00002 118 14 H 1S -0.06090 0.08548 0.08475 0.04662 -0.05425 119 2S -0.04165 0.08605 0.09770 0.06872 -0.05667 120 15 H 1S 0.02004 0.07976 -0.11098 -0.05662 0.05820 121 2S 0.02532 0.07538 -0.09567 -0.05375 0.06180 122 16 C 1S -0.00305 0.02069 0.00249 0.00130 0.00272 123 2S 0.00755 -0.04516 0.00035 -0.00386 -0.00792 124 2PX -0.08121 0.04530 -0.15596 -0.08160 -0.08066 125 2PY 0.07395 -0.21890 -0.01049 -0.00259 0.04210 126 2PZ -0.00720 0.16430 0.09247 0.04275 0.06566 127 3S 0.00370 -0.08486 -0.04622 0.00036 0.00103 128 3PX -0.03274 0.01867 -0.06141 -0.02248 -0.03264 129 3PY 0.03467 -0.09032 -0.04181 -0.01346 0.01866 130 3PZ -0.01608 0.08315 0.06037 0.02688 0.02497 131 4XX -0.00435 0.01049 -0.00122 -0.00088 -0.00329 132 4YY 0.00171 -0.00682 0.00236 0.00078 0.00059 133 4ZZ 0.00110 0.00220 0.00012 0.00014 0.00286 134 4XY 0.00073 -0.00053 0.01121 0.00585 0.00004 135 4XZ -0.00447 -0.00227 -0.00668 -0.00433 -0.00978 136 4YZ -0.00023 -0.00022 -0.00379 -0.00186 -0.00002 137 17 H 1S -0.06089 0.08554 -0.08470 -0.04660 -0.05426 138 2S -0.04165 0.08610 -0.09765 -0.06869 -0.05670 139 18 H 1S 0.02004 0.07970 0.11101 0.05664 0.05825 140 2S 0.02532 0.07532 0.09569 0.05376 0.06184 141 19 O 1S -0.03751 -0.01425 0.01759 -0.03612 0.01841 142 2S 0.07463 0.02607 -0.03963 0.07271 -0.03595 143 2PX 0.04361 0.02396 -0.17539 0.06751 -0.13863 144 2PY 0.20893 0.08341 -0.09706 0.41171 -0.10602 145 2PZ 0.11687 0.03175 0.20956 0.03325 0.09790 146 3S 0.17861 0.07432 -0.06340 0.13345 -0.08451 147 3PX 0.02996 0.01451 -0.12785 0.04962 -0.09598 148 3PY 0.12845 0.05036 -0.06182 0.27483 -0.06919 149 3PZ 0.07702 0.02160 0.13955 0.02378 0.06029 150 4XX 0.00403 0.00040 0.00513 0.00060 0.01004 151 4YY -0.01542 -0.00641 0.00348 -0.02029 0.00698 152 4ZZ -0.00532 -0.00242 -0.00345 0.00181 -0.00747 153 4XY -0.00010 0.00003 0.00861 -0.00813 0.00211 154 4XZ -0.00067 -0.00041 -0.00243 -0.00199 -0.00135 155 4YZ -0.00249 0.00081 -0.00771 -0.00315 -0.00640 156 20 O 1S -0.03751 -0.01425 -0.01760 0.03612 0.01841 157 2S 0.07463 0.02607 0.03964 -0.07271 -0.03595 158 2PX 0.04358 0.02394 0.17541 -0.06750 -0.13861 159 2PY -0.20891 -0.08341 -0.09715 0.41169 0.10605 160 2PZ 0.11695 0.03179 -0.20953 -0.03333 0.09785 161 3S 0.17861 0.07432 0.06344 -0.13344 -0.08451 162 3PX 0.02993 0.01449 0.12786 -0.04962 -0.09596 163 3PY -0.12844 -0.05036 -0.06187 0.27482 0.06921 164 3PZ 0.07707 0.02164 -0.13953 -0.02382 0.06026 165 4XX 0.00403 0.00040 -0.00513 -0.00060 0.01004 166 4YY -0.01542 -0.00641 -0.00348 0.02028 0.00698 167 4ZZ -0.00532 -0.00242 0.00345 -0.00181 -0.00747 168 4XY 0.00010 -0.00003 0.00861 -0.00813 -0.00210 169 4XZ -0.00067 -0.00041 0.00243 0.00199 -0.00135 170 4YZ 0.00249 -0.00081 -0.00771 -0.00315 0.00640 171 21 C 1S 0.03130 0.01593 0.00000 0.00000 -0.02086 172 2S -0.07640 -0.03965 -0.00001 0.00000 0.05254 173 2PX 0.15448 0.07159 0.00002 0.00001 0.06518 174 2PY 0.00000 0.00000 0.06915 -0.17973 -0.00002 175 2PZ 0.01809 -0.00013 -0.00001 0.00001 -0.17945 176 3S -0.08254 -0.04564 -0.00001 0.00000 0.06788 177 3PX 0.06702 0.03035 0.00001 0.00001 0.00660 178 3PY 0.00000 0.00000 0.02101 -0.00551 0.00000 179 3PZ 0.02679 -0.00025 0.00000 0.00000 -0.04819 180 4XX 0.00403 0.00156 0.00000 0.00000 0.01842 181 4YY 0.01126 0.00388 0.00000 0.00000 -0.00293 182 4ZZ -0.01304 -0.00461 0.00000 0.00000 -0.01775 183 4XY 0.00000 0.00000 -0.01651 0.01811 0.00000 184 4XZ -0.00785 -0.00305 0.00000 0.00000 0.00391 185 4YZ 0.00000 0.00000 0.00762 0.01714 0.00000 186 22 H 1S 0.05864 0.02633 0.00000 0.00000 0.10328 187 2S 0.06677 0.02973 0.00001 0.00000 0.09892 188 23 H 1S -0.05619 -0.02391 0.00000 0.00000 -0.12006 189 2S -0.05455 -0.01111 0.00000 0.00000 -0.15195 36 37 38 39 40 O O O O O Eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 1 1 C 1S -0.00476 0.00273 -0.00196 -0.01120 0.00590 2 2S 0.00545 -0.01589 0.00790 0.02347 -0.01967 3 2PX -0.04992 -0.14856 0.00082 -0.19343 0.11958 4 2PY 0.00449 0.01657 0.21061 0.00890 0.02875 5 2PZ -0.05529 -0.12126 -0.02505 0.20518 -0.15110 6 3S 0.04962 0.07021 -0.00323 0.05553 0.04887 7 3PX -0.00355 -0.02662 -0.00320 -0.12749 0.12076 8 3PY 0.02036 0.04052 0.07793 -0.00527 0.07359 9 3PZ -0.00507 -0.00321 -0.02233 0.13575 -0.09139 10 4XX 0.00022 -0.00152 -0.00351 -0.00665 0.01019 11 4YY -0.00207 -0.00040 0.00856 0.00362 -0.00345 12 4ZZ 0.00243 0.00732 -0.00764 0.00066 -0.00537 13 4XY 0.00501 0.01190 -0.00292 -0.00789 -0.00667 14 4XZ 0.00311 0.00451 -0.00649 -0.00104 0.00071 15 4YZ 0.00530 0.00993 -0.00311 0.00356 0.01174 16 2 C 1S -0.01043 0.00118 0.00072 0.01248 -0.01316 17 2S 0.02696 0.00313 -0.00765 -0.02322 0.02808 18 2PX 0.08862 0.10024 0.06201 -0.12501 0.25643 19 2PY 0.05357 0.02356 -0.18182 -0.07743 0.08082 20 2PZ 0.10174 0.23178 -0.05572 0.04045 -0.16000 21 3S 0.02197 -0.05079 0.02049 -0.06291 0.04144 22 3PX 0.04269 0.04286 0.02755 -0.07268 0.19394 23 3PY 0.01134 -0.02969 -0.04898 -0.05954 0.02273 24 3PZ 0.03863 0.09630 -0.02299 0.03569 -0.14706 25 4XX -0.00065 -0.00141 -0.00777 0.01107 -0.00722 26 4YY -0.00225 -0.00268 0.02072 0.00379 -0.00184 27 4ZZ 0.00156 0.00579 -0.00930 -0.01078 0.00812 28 4XY 0.00278 0.00455 -0.00177 -0.00378 0.00203 29 4XZ 0.00614 -0.00381 -0.00470 -0.00194 -0.00293 30 4YZ 0.00326 0.00689 0.00267 0.00447 -0.00138 31 3 C 1S 0.01043 -0.00118 0.00072 0.01248 0.01316 32 2S -0.02695 -0.00313 -0.00765 -0.02322 -0.02810 33 2PX -0.08863 -0.10029 0.06193 -0.12503 -0.25640 34 2PY 0.05356 0.02339 0.18182 0.07743 0.08080 35 2PZ -0.10171 -0.23175 -0.05590 0.04047 0.15997 36 3S -0.02194 0.05075 0.02050 -0.06287 -0.04139 37 3PX -0.04269 -0.04288 0.02754 -0.07269 -0.19393 38 3PY 0.01133 -0.02974 0.04896 0.05952 0.02270 39 3PZ -0.03861 -0.09629 -0.02306 0.03570 0.14702 40 4XX 0.00064 0.00142 -0.00777 0.01107 0.00724 41 4YY 0.00226 0.00267 0.02072 0.00379 0.00184 42 4ZZ -0.00156 -0.00578 -0.00930 -0.01078 -0.00813 43 4XY 0.00278 0.00455 0.00177 0.00378 0.00203 44 4XZ -0.00614 0.00381 -0.00469 -0.00194 0.00293 45 4YZ 0.00326 0.00689 -0.00267 -0.00447 -0.00138 46 4 C 1S 0.00476 -0.00272 -0.00196 -0.01120 -0.00590 47 2S -0.00545 0.01588 0.00791 0.02347 0.01966 48 2PX 0.04989 0.14857 0.00095 -0.19344 -0.11974 49 2PY 0.00447 0.01675 -0.21060 -0.00891 0.02877 50 2PZ 0.05528 0.12128 -0.02496 0.20518 0.15120 51 3S -0.04963 -0.07020 -0.00325 0.05551 -0.04889 52 3PX 0.00353 0.02662 -0.00316 -0.12751 -0.12090 53 3PY 0.02035 0.04058 -0.07791 0.00527 0.07359 54 3PZ 0.00506 0.00322 -0.02231 0.13575 0.09147 55 4XX -0.00023 0.00152 -0.00351 -0.00666 -0.01018 56 4YY 0.00207 0.00040 0.00856 0.00363 0.00345 57 4ZZ -0.00243 -0.00732 -0.00764 0.00066 0.00536 58 4XY 0.00501 0.01190 0.00292 0.00789 -0.00667 59 4XZ -0.00311 -0.00451 -0.00650 -0.00105 -0.00071 60 4YZ 0.00530 0.00992 0.00311 -0.00356 0.01174 61 5 H 1S 0.05628 0.12074 -0.06925 -0.02891 0.02584 62 2S 0.06642 0.15114 -0.08107 -0.03231 0.05062 63 6 H 1S -0.05628 -0.12069 -0.06932 -0.02891 -0.02584 64 2S -0.06642 -0.15109 -0.08116 -0.03231 -0.05062 65 7 C 1S 0.00394 -0.00532 0.00345 -0.01309 0.00046 66 2S -0.01437 0.00844 -0.00539 0.03296 -0.00360 67 2PX 0.06826 -0.04153 0.04073 -0.03638 -0.07542 68 2PY 0.02131 -0.01543 0.07046 -0.02276 0.01349 69 2PZ -0.03286 0.00484 -0.01754 -0.00900 0.10147 70 3S 0.03893 0.03293 -0.01008 0.03756 -0.00172 71 3PX 0.06157 -0.01583 0.02907 -0.01483 -0.08059 72 3PY 0.04198 -0.00392 0.02060 -0.01828 -0.01806 73 3PZ -0.00484 0.02486 -0.01761 0.00808 0.07068 74 4XX 0.01180 -0.00671 0.00323 -0.01368 0.00968 75 4YY -0.00249 0.00149 0.00236 0.00225 -0.00211 76 4ZZ -0.00724 0.00411 -0.00537 0.00947 -0.00515 77 4XY -0.00318 0.00175 0.00108 0.00084 0.00516 78 4XZ -0.00161 -0.00018 -0.00258 0.00409 -0.00505 79 4YZ 0.00352 -0.00072 -0.00251 0.00145 -0.00740 80 8 H 1S -0.01308 0.01730 -0.03246 0.04365 -0.06509 81 2S -0.00241 0.01916 -0.03077 0.03396 -0.07002 82 9 C 1S -0.00394 0.00532 0.00346 -0.01309 -0.00047 83 2S 0.01438 -0.00844 -0.00540 0.03296 0.00362 84 2PX -0.06827 0.04150 0.04075 -0.03638 0.07521 85 2PY 0.02132 -0.01537 -0.07047 0.02276 0.01356 86 2PZ 0.03286 -0.00483 -0.01753 -0.00901 -0.10130 87 3S -0.03893 -0.03292 -0.01008 0.03755 0.00183 88 3PX -0.06158 0.01580 0.02908 -0.01482 0.08046 89 3PY 0.04199 -0.00391 -0.02062 0.01828 -0.01800 90 3PZ 0.00484 -0.02485 -0.01762 0.00808 -0.07055 91 4XX -0.01180 0.00671 0.00324 -0.01368 -0.00966 92 4YY 0.00250 -0.00149 0.00236 0.00225 0.00210 93 4ZZ 0.00724 -0.00410 -0.00537 0.00947 0.00514 94 4XY -0.00318 0.00175 -0.00108 -0.00084 0.00517 95 4XZ 0.00162 0.00018 -0.00258 0.00409 0.00504 96 4YZ 0.00352 -0.00072 0.00251 -0.00145 -0.00741 97 10 H 1S 0.01309 -0.01727 -0.03247 0.04364 0.06507 98 2S 0.00241 -0.01913 -0.03077 0.03395 0.06996 99 11 H 1S 0.02694 0.02556 0.15225 0.03722 0.02188 100 2S 0.04165 0.03565 0.16879 0.04308 0.05192 101 12 H 1S -0.02691 -0.02566 0.15224 0.03721 -0.02189 102 2S -0.04163 -0.03576 0.16878 0.04308 -0.05194 103 13 C 1S 0.00999 0.00302 -0.00649 0.00204 0.00752 104 2S -0.02397 -0.00984 0.01910 -0.00731 -0.00935 105 2PX -0.14176 0.16975 -0.00746 0.05503 0.07889 106 2PY -0.01372 -0.01026 -0.27372 -0.09271 0.01323 107 2PZ 0.17318 0.18129 0.03446 0.01722 -0.03512 108 3S -0.05250 -0.02785 0.00791 -0.01557 -0.09909 109 3PX -0.07492 0.08647 -0.00315 0.01733 0.04012 110 3PY -0.01214 0.00222 -0.13289 -0.06110 0.01255 111 3PZ 0.06069 0.11412 0.03288 -0.01012 -0.01886 112 4XX 0.00130 0.00941 -0.00760 0.00247 0.00621 113 4YY 0.00038 -0.00084 0.01218 0.00278 0.00398 114 4ZZ 0.00066 -0.00559 -0.00679 -0.00717 -0.00915 115 4XY -0.00981 0.01125 -0.00067 -0.00033 0.00312 116 4XZ -0.00982 0.00251 -0.00308 0.00570 0.01275 117 4YZ 0.01006 0.01132 -0.00382 -0.00204 -0.00325 118 14 H 1S -0.06153 0.13921 -0.06445 0.01833 0.06723 119 2S -0.01786 0.12497 -0.06733 0.04702 0.11834 120 15 H 1S 0.14061 0.00341 -0.03764 -0.04876 -0.08655 121 2S 0.14961 -0.00225 -0.04298 -0.04234 -0.10177 122 16 C 1S -0.01000 -0.00302 -0.00649 0.00204 -0.00751 123 2S 0.02398 0.00983 0.01911 -0.00732 0.00931 124 2PX 0.14175 -0.16972 -0.00764 0.05503 -0.07888 125 2PY -0.01368 -0.01049 0.27372 0.09271 0.01319 126 2PZ -0.17318 -0.18132 0.03432 0.01722 0.03515 127 3S 0.05249 0.02785 0.00793 -0.01555 0.09904 128 3PX 0.07491 -0.08645 -0.00324 0.01733 -0.04012 129 3PY -0.01211 0.00210 0.13290 0.06111 0.01253 130 3PZ -0.06069 -0.11415 0.03280 -0.01014 0.01889 131 4XX -0.00131 -0.00940 -0.00760 0.00246 -0.00619 132 4YY -0.00038 0.00084 0.01219 0.00278 -0.00399 133 4ZZ -0.00065 0.00559 -0.00678 -0.00717 0.00915 134 4XY -0.00981 0.01125 0.00068 0.00033 0.00312 135 4XZ 0.00982 -0.00252 -0.00308 0.00570 -0.01276 136 4YZ 0.01006 0.01132 0.00382 0.00204 -0.00325 137 17 H 1S 0.06148 -0.13918 -0.06459 0.01832 -0.06720 138 2S 0.01782 -0.12494 -0.06747 0.04701 -0.11832 139 18 H 1S -0.14062 -0.00334 -0.03758 -0.04875 0.08658 140 2S -0.14962 0.00232 -0.04291 -0.04231 0.10184 141 19 O 1S -0.00440 0.00153 -0.00621 0.00387 0.00233 142 2S 0.00431 -0.00464 0.01234 -0.00699 -0.00184 143 2PX -0.17415 0.06323 0.06116 -0.10719 -0.07172 144 2PY 0.09836 -0.05456 0.03245 -0.00040 0.00157 145 2PZ 0.24696 -0.11973 -0.06062 0.16846 0.07447 146 3S 0.03609 0.00557 0.02749 -0.02268 -0.02605 147 3PX -0.13312 0.04309 0.04361 -0.07748 -0.06043 148 3PY 0.06159 -0.03945 0.02183 0.00023 0.00652 149 3PZ 0.16747 -0.08424 -0.04205 0.12559 0.06601 150 4XX 0.00451 -0.00313 -0.00401 0.00662 -0.00115 151 4YY -0.00626 0.00197 -0.00166 0.00057 0.00071 152 4ZZ -0.00321 0.00022 0.00221 -0.00374 0.00435 153 4XY 0.00615 -0.00148 -0.00085 0.00285 0.00244 154 4XZ -0.00110 0.00036 0.00081 -0.00131 0.00043 155 4YZ -0.01005 0.00528 0.00312 -0.00633 -0.00287 156 20 O 1S 0.00440 -0.00152 -0.00621 0.00387 -0.00232 157 2S -0.00431 0.00462 0.01234 -0.00699 0.00183 158 2PX 0.17413 -0.06328 0.06112 -0.10721 0.07193 159 2PY 0.09832 -0.05451 -0.03248 0.00043 0.00158 160 2PZ -0.24695 0.11979 -0.06054 0.16849 -0.07472 161 3S -0.03609 -0.00560 0.02748 -0.02268 0.02597 162 3PX 0.13311 -0.04312 0.04359 -0.07749 0.06060 163 3PY 0.06156 -0.03942 -0.02185 -0.00021 0.00652 164 3PZ -0.16746 0.08428 -0.04200 0.12561 -0.06621 165 4XX -0.00450 0.00313 -0.00401 0.00662 0.00115 166 4YY 0.00626 -0.00197 -0.00166 0.00057 -0.00071 167 4ZZ 0.00321 -0.00022 0.00221 -0.00374 -0.00434 168 4XY 0.00615 -0.00148 0.00085 -0.00285 0.00245 169 4XZ 0.00109 -0.00037 0.00081 -0.00131 -0.00043 170 4YZ -0.01005 0.00528 -0.00312 0.00633 -0.00288 171 21 C 1S 0.00000 0.00000 0.00483 -0.00071 0.00000 172 2S 0.00000 0.00000 -0.01383 0.00372 0.00001 173 2PX 0.00000 0.00002 -0.03288 0.07149 -0.00004 174 2PY -0.01506 -0.00163 0.00000 -0.00001 0.00730 175 2PZ 0.00000 -0.00004 0.08194 -0.11324 0.00001 176 3S 0.00000 0.00001 -0.01435 0.00063 0.00002 177 3PX 0.00000 0.00000 -0.00509 0.00276 -0.00001 178 3PY 0.01074 -0.00629 0.00000 0.00000 0.01241 179 3PZ 0.00000 -0.00001 0.02067 -0.01324 -0.00004 180 4XX 0.00000 0.00000 -0.00861 0.01578 -0.00001 181 4YY 0.00000 0.00000 -0.00007 0.00385 0.00000 182 4ZZ 0.00000 0.00000 0.00936 -0.02004 0.00001 183 4XY -0.00912 0.00346 0.00000 0.00000 -0.00582 184 4XZ 0.00000 0.00000 -0.00054 -0.00058 0.00000 185 4YZ 0.01719 -0.00728 0.00000 0.00000 0.00599 186 22 H 1S 0.00000 0.00002 -0.04716 0.08540 -0.00005 187 2S 0.00000 0.00002 -0.05042 0.11070 -0.00008 188 23 H 1S 0.00000 -0.00003 0.05915 -0.10844 0.00005 189 2S -0.00001 -0.00003 0.07279 -0.14170 0.00009 41 42 43 44 45 O V V V V Eigenvalues -- -0.18560 -0.00699 0.01019 0.08379 0.11232 1 1 C 1S -0.00195 0.00460 -0.00663 0.02285 -0.02044 2 2S 0.00984 -0.00465 0.01376 -0.05095 0.02314 3 2PX 0.15354 -0.12051 -0.20336 0.03992 -0.07623 4 2PY 0.02331 -0.03532 -0.00584 0.03603 -0.05712 5 2PZ -0.11262 0.10321 0.15774 0.02658 -0.09753 6 3S 0.02463 -0.03353 -0.00387 -0.24358 0.42066 7 3PX 0.12915 -0.17284 -0.30021 0.08827 -0.15508 8 3PY 0.00714 -0.02151 -0.06006 0.06202 -0.11731 9 3PZ -0.08408 0.14999 0.17044 0.09427 -0.19297 10 4XX -0.00252 0.01610 -0.00011 -0.00056 0.00123 11 4YY 0.00188 -0.00378 -0.00175 -0.00387 -0.00098 12 4ZZ 0.00268 -0.00941 -0.00076 0.00528 -0.00295 13 4XY 0.00496 -0.00829 0.01075 0.00494 -0.00731 14 4XZ 0.00085 0.00539 -0.00099 0.00230 -0.00121 15 4YZ -0.00558 0.01374 -0.00905 0.00596 -0.00807 16 2 C 1S -0.00473 -0.02868 0.00881 0.02362 -0.04189 17 2S 0.02223 0.05166 -0.04384 -0.04894 0.06232 18 2PX -0.03694 0.29282 -0.00786 -0.00127 0.03383 19 2PY -0.00634 0.09312 -0.01682 0.07481 -0.08530 20 2PZ 0.02556 -0.18156 0.01177 0.00261 -0.01081 21 3S -0.04324 0.21355 0.08579 -0.26267 0.59801 22 3PX -0.01507 0.37271 -0.00147 0.00400 0.12819 23 3PY -0.03918 0.10312 0.02700 0.16937 -0.23975 24 3PZ 0.04466 -0.21537 0.03740 0.04879 0.06928 25 4XX -0.01126 0.00019 0.01993 -0.00062 -0.00327 26 4YY 0.00295 -0.00195 -0.00423 0.00824 -0.00911 27 4ZZ 0.00571 -0.00747 -0.01352 -0.00332 0.00293 28 4XY -0.00115 -0.00500 0.00005 -0.00252 0.00055 29 4XZ 0.00523 0.00384 -0.00879 -0.00656 -0.00084 30 4YZ -0.00006 0.00467 -0.00028 0.00384 0.00171 31 3 C 1S -0.00471 -0.02868 -0.00879 0.02362 -0.04188 32 2S 0.02220 0.05170 0.04379 -0.04895 0.06230 33 2PX -0.03719 0.29285 0.00757 -0.00130 0.03377 34 2PY 0.00642 -0.09313 -0.01673 -0.07478 0.08531 35 2PZ 0.02572 -0.18158 -0.01159 0.00264 -0.01081 36 3S -0.04328 0.21339 -0.08598 -0.26256 0.59803 37 3PX -0.01529 0.37271 0.00106 0.00394 0.12808 38 3PY 0.03919 -0.10307 0.02711 -0.16935 0.23974 39 3PZ 0.04481 -0.21543 -0.03717 0.04885 0.06926 40 4XX -0.01125 0.00018 -0.01993 -0.00063 -0.00327 41 4YY 0.00295 -0.00194 0.00423 0.00824 -0.00911 42 4ZZ 0.00570 -0.00745 0.01353 -0.00331 0.00293 43 4XY 0.00115 0.00501 0.00004 0.00251 -0.00055 44 4XZ 0.00524 0.00385 0.00879 -0.00656 -0.00084 45 4YZ 0.00006 -0.00467 -0.00027 -0.00384 -0.00171 46 4 C 1S -0.00195 0.00460 0.00662 0.02285 -0.02043 47 2S 0.00986 -0.00466 -0.01375 -0.05096 0.02313 48 2PX 0.15340 -0.12033 0.20347 0.03997 -0.07619 49 2PY -0.02327 0.03531 -0.00586 -0.03602 0.05710 50 2PZ -0.11247 0.10307 -0.15785 0.02654 -0.09757 51 3S 0.02456 -0.03351 0.00392 -0.24365 0.42053 52 3PX 0.12901 -0.17258 0.30037 0.08834 -0.15505 53 3PY -0.00705 0.02144 -0.06006 -0.06202 0.11729 54 3PZ -0.08399 0.14985 -0.17060 0.09419 -0.19304 55 4XX -0.00253 0.01610 0.00009 -0.00056 0.00122 56 4YY 0.00188 -0.00378 0.00175 -0.00387 -0.00097 57 4ZZ 0.00269 -0.00941 0.00077 0.00528 -0.00295 58 4XY -0.00497 0.00830 0.01074 -0.00493 0.00732 59 4XZ 0.00085 0.00539 0.00099 0.00230 -0.00122 60 4YZ 0.00559 -0.01374 -0.00904 -0.00596 0.00807 61 5 H 1S -0.00339 0.02130 -0.01093 0.02993 -0.02733 62 2S -0.00395 0.06245 -0.06756 0.37816 -0.61041 63 6 H 1S -0.00342 0.02131 0.01090 0.02993 -0.02733 64 2S -0.00400 0.06250 0.06746 0.37816 -0.61038 65 7 C 1S 0.01561 0.01164 -0.05213 0.01390 -0.00960 66 2S -0.02637 -0.03778 0.11168 -0.04165 0.00095 67 2PX 0.21996 0.15856 -0.23739 0.01567 -0.06759 68 2PY 0.08632 0.03379 -0.07431 0.03086 -0.05607 69 2PZ -0.17704 -0.09897 0.20982 0.03479 -0.11987 70 3S -0.11585 0.00294 0.27489 -0.14094 0.29367 71 3PX 0.14332 0.20291 -0.31520 0.07929 -0.14861 72 3PY 0.07610 0.00765 -0.23625 0.04995 -0.12632 73 3PZ -0.13602 -0.07996 0.11712 0.10462 -0.27849 74 4XX -0.00838 0.00551 -0.00422 0.00188 0.00358 75 4YY 0.00091 -0.00097 -0.00407 -0.00079 -0.00558 76 4ZZ 0.01024 0.00183 -0.00641 0.00347 -0.00128 77 4XY 0.01162 0.01369 0.01143 0.00153 -0.00287 78 4XZ 0.00280 -0.01142 -0.00574 -0.00155 0.00413 79 4YZ -0.01258 -0.01066 -0.00815 0.00259 -0.01277 80 8 H 1S 0.00981 -0.02418 -0.06323 0.00918 -0.03359 81 2S 0.04014 -0.06002 -0.35371 0.28070 -0.60417 82 9 C 1S 0.01561 0.01169 0.05212 0.01389 -0.00961 83 2S -0.02636 -0.03789 -0.11163 -0.04163 0.00099 84 2PX 0.22004 0.15881 0.23723 0.01564 -0.06762 85 2PY -0.08634 -0.03388 -0.07430 -0.03084 0.05608 86 2PZ -0.17714 -0.09919 -0.20972 0.03481 -0.11981 87 3S -0.11583 0.00271 -0.27487 -0.14090 0.29371 88 3PX 0.14341 0.20321 0.31498 0.07921 -0.14869 89 3PY -0.07614 -0.00788 -0.23625 -0.04992 0.12634 90 3PZ -0.13609 -0.08007 -0.11702 0.10460 -0.27845 91 4XX -0.00839 0.00552 0.00422 0.00188 0.00358 92 4YY 0.00092 -0.00096 0.00407 -0.00079 -0.00558 93 4ZZ 0.01024 0.00183 0.00642 0.00347 -0.00129 94 4XY -0.01161 -0.01368 0.01145 -0.00154 0.00287 95 4XZ 0.00281 -0.01141 0.00575 -0.00155 0.00413 96 4YZ 0.01257 0.01066 -0.00816 -0.00258 0.01277 97 10 H 1S 0.00988 -0.02411 0.06325 0.00918 -0.03361 98 2S 0.04021 -0.05967 0.35374 0.28064 -0.60423 99 11 H 1S 0.01304 -0.01334 0.01335 0.02888 -0.02885 100 2S 0.00692 -0.05553 0.01293 0.42885 -0.62079 101 12 H 1S 0.01302 -0.01335 -0.01335 0.02888 -0.02884 102 2S 0.00687 -0.05556 -0.01293 0.42891 -0.62081 103 13 C 1S -0.01156 0.01411 -0.01543 0.05242 0.00920 104 2S 0.02704 -0.02557 0.03232 -0.07738 -0.00302 105 2PX -0.00736 0.01028 -0.02052 -0.09420 -0.10190 106 2PY -0.00756 0.01793 0.02725 -0.05153 -0.02530 107 2PZ -0.04304 0.02625 -0.05414 -0.08094 0.00530 108 3S 0.03909 -0.12988 0.14386 -0.73825 -0.26476 109 3PX -0.01334 0.01220 -0.05390 -0.18145 -0.21142 110 3PY -0.00260 -0.01347 0.04797 -0.19718 -0.15831 111 3PZ -0.03374 0.01980 -0.04197 -0.16090 0.07299 112 4XX -0.00182 -0.00651 -0.00243 0.01073 0.00045 113 4YY 0.00255 -0.00565 0.00082 -0.00368 -0.00067 114 4ZZ -0.00268 0.01496 0.00075 0.00227 -0.00187 115 4XY 0.00040 0.00587 -0.00102 0.00322 0.00055 116 4XZ 0.00393 -0.01387 0.00245 0.00026 0.00083 117 4YZ -0.00100 0.00202 -0.00226 0.00682 -0.00837 118 14 H 1S 0.00226 -0.02836 -0.00548 0.03639 0.00739 119 2S 0.02560 -0.04312 -0.00646 0.66995 0.35017 120 15 H 1S -0.01970 0.06087 -0.01287 0.01247 -0.01633 121 2S -0.04994 0.20034 -0.09840 0.34456 -0.17679 122 16 C 1S -0.01157 0.01411 0.01541 0.05242 0.00920 123 2S 0.02705 -0.02559 -0.03229 -0.07738 -0.00303 124 2PX -0.00743 0.01030 0.02050 -0.09419 -0.10188 125 2PY 0.00756 -0.01787 0.02727 0.05154 0.02531 126 2PZ -0.04301 0.02632 0.05412 -0.08097 0.00527 127 3S 0.03922 -0.12994 -0.14373 -0.73834 -0.26475 128 3PX -0.01337 0.01226 0.05387 -0.18145 -0.21143 129 3PY 0.00261 0.01357 0.04797 0.19722 0.15840 130 3PZ -0.03372 0.01990 0.04196 -0.16108 0.07280 131 4XX -0.00183 -0.00650 0.00244 0.01073 0.00045 132 4YY 0.00255 -0.00565 -0.00081 -0.00369 -0.00067 133 4ZZ -0.00267 0.01495 -0.00076 0.00228 -0.00187 134 4XY -0.00040 -0.00587 -0.00101 -0.00322 -0.00055 135 4XZ 0.00392 -0.01388 -0.00243 0.00026 0.00083 136 4YZ 0.00099 -0.00202 -0.00226 -0.00681 0.00837 137 17 H 1S 0.00219 -0.02834 0.00552 0.03639 0.00738 138 2S 0.02545 -0.04311 0.00654 0.67012 0.35017 139 18 H 1S -0.01961 0.06087 0.01280 0.01248 -0.01631 140 2S -0.04985 0.20040 0.09815 0.34461 -0.17668 141 19 O 1S -0.00598 0.00573 -0.01756 0.01154 -0.00907 142 2S 0.00548 -0.00821 0.04328 -0.03192 0.00991 143 2PX -0.18585 -0.01621 -0.12506 0.01592 -0.06026 144 2PY 0.02667 0.01482 -0.01591 0.01248 -0.02723 145 2PZ 0.21713 0.08077 0.08193 0.00358 -0.00485 146 3S 0.06521 -0.07375 0.11197 -0.11292 0.12139 147 3PX -0.15622 -0.00526 -0.10861 0.03683 -0.07010 148 3PY 0.01190 0.02619 -0.00821 0.07041 -0.05138 149 3PZ 0.17796 0.09794 0.09523 0.04663 0.02233 150 4XX -0.00410 -0.00188 -0.01483 -0.00271 -0.00460 151 4YY -0.00348 0.00090 0.00163 -0.00300 -0.00383 152 4ZZ -0.00103 0.00593 0.00724 -0.00047 -0.00323 153 4XY 0.00705 -0.00053 0.00326 -0.00059 -0.00354 154 4XZ 0.00027 -0.00120 -0.00156 -0.01156 -0.00506 155 4YZ -0.00294 0.00122 -0.00246 0.00326 0.00296 156 20 O 1S -0.00599 0.00575 0.01755 0.01155 -0.00909 157 2S 0.00548 -0.00826 -0.04327 -0.03193 0.00994 158 2PX -0.18578 -0.01606 0.12507 0.01591 -0.06027 159 2PY -0.02663 -0.01482 -0.01591 -0.01248 0.02724 160 2PZ 0.21706 0.08067 -0.08200 0.00358 -0.00482 161 3S 0.06525 -0.07384 -0.11189 -0.11297 0.12155 162 3PX -0.15616 -0.00514 0.10861 0.03681 -0.07010 163 3PY -0.01186 -0.02618 -0.00819 -0.07042 0.05142 164 3PZ 0.17789 0.09783 -0.09532 0.04666 0.02239 165 4XX -0.00410 -0.00187 0.01483 -0.00271 -0.00461 166 4YY -0.00348 0.00090 -0.00163 -0.00300 -0.00383 167 4ZZ -0.00104 0.00592 -0.00725 -0.00047 -0.00323 168 4XY -0.00705 0.00053 0.00326 0.00059 0.00353 169 4XZ 0.00027 -0.00120 0.00156 -0.01156 -0.00506 170 4YZ 0.00293 -0.00122 -0.00246 -0.00326 -0.00296 171 21 C 1S 0.00839 -0.00001 0.00000 0.05871 0.04879 172 2S -0.02049 -0.00328 0.00000 -0.10857 -0.07177 173 2PX 0.07239 0.00106 0.00000 -0.05295 -0.05269 174 2PY 0.00000 -0.00003 -0.06579 -0.00003 0.00002 175 2PZ -0.02596 0.02195 -0.00001 -0.19215 -0.16880 176 3S -0.04373 0.02256 -0.00002 -0.80837 -0.80858 177 3PX 0.01174 0.01859 -0.00001 -0.17746 -0.14505 178 3PY 0.00001 -0.00005 -0.11937 -0.00007 0.00006 179 3PZ 0.05638 0.04089 -0.00001 -0.48222 -0.43516 180 4XX 0.01838 0.00011 0.00000 0.01076 0.00338 181 4YY 0.00230 0.00338 0.00000 0.00118 -0.00217 182 4ZZ -0.01983 -0.00331 0.00000 0.00491 0.00638 183 4XY 0.00000 -0.00001 -0.01363 0.00000 0.00000 184 4XZ 0.00046 0.00052 0.00000 -0.00823 -0.00557 185 4YZ 0.00000 0.00000 0.00627 0.00000 0.00000 186 22 H 1S 0.09038 0.00386 0.00000 0.03349 0.02901 187 2S 0.14833 0.00358 0.00000 0.46148 0.42990 188 23 H 1S -0.08858 -0.01615 0.00001 0.02914 0.04105 189 2S -0.16275 -0.08592 0.00005 0.84942 0.84397 46 47 48 49 50 V V V V V Eigenvalues -- 0.11913 0.12247 0.12316 0.13517 0.14424 1 1 C 1S -0.01473 0.01356 -0.03540 -0.01151 0.01725 2 2S 0.02932 -0.03728 0.05282 0.02269 -0.04593 3 2PX -0.20623 0.06470 -0.03779 -0.04253 -0.01096 4 2PY 0.01530 -0.01200 -0.04993 -0.01762 0.02899 5 2PZ 0.17826 -0.06554 -0.10360 0.00502 0.07779 6 3S 0.08443 -0.07854 0.54904 0.13715 -0.28580 7 3PX -0.36934 0.17385 -0.09511 -0.06048 0.04033 8 3PY -0.00946 0.03666 -0.19841 -0.03516 0.12839 9 3PZ 0.25872 -0.09391 -0.21264 -0.02187 0.10555 10 4XX 0.00909 -0.00562 -0.00674 -0.00169 0.00609 11 4YY -0.00703 0.00490 0.00456 0.00139 -0.00422 12 4ZZ -0.00669 0.00222 -0.00541 -0.00081 -0.00410 13 4XY 0.00974 -0.00309 -0.00607 -0.00813 0.00192 14 4XZ 0.00164 -0.00400 -0.00392 -0.00211 -0.00252 15 4YZ -0.00498 0.00071 -0.00977 0.00140 0.00318 16 2 C 1S -0.01241 0.01042 0.00409 -0.00801 -0.01006 17 2S 0.02185 -0.01817 -0.01710 0.02439 0.01470 18 2PX 0.20658 -0.13148 -0.04518 0.02645 0.03320 19 2PY 0.06478 -0.07490 -0.06411 -0.02517 0.00246 20 2PZ -0.09824 0.06764 -0.02088 -0.02584 0.01729 21 3S 0.13113 -0.09177 -0.00559 0.04202 0.14329 22 3PX 0.26555 -0.25675 -0.07945 0.11190 -0.05444 23 3PY 0.13956 -0.21305 -0.13870 -0.09383 -0.01961 24 3PZ -0.14774 0.00946 0.04895 -0.18967 -0.00189 25 4XX 0.00752 -0.00134 0.00519 -0.00037 -0.00387 26 4YY 0.00256 -0.00270 -0.00865 -0.00709 0.00507 27 4ZZ -0.01373 0.00790 0.00161 0.00656 -0.00245 28 4XY -0.00785 0.00713 0.01060 -0.00574 0.00282 29 4XZ 0.00242 -0.00428 0.00485 0.00070 0.00048 30 4YZ 0.00724 -0.00382 0.00073 0.00433 -0.00346 31 3 C 1S 0.01242 -0.01044 0.00400 -0.00802 -0.01006 32 2S -0.02188 0.01828 -0.01693 0.02438 0.01471 33 2PX -0.20666 0.13180 -0.04396 0.02639 0.03313 34 2PY 0.06485 -0.07534 0.06344 0.02528 -0.00243 35 2PZ 0.09820 -0.06748 -0.02149 -0.02582 0.01733 36 3S -0.13121 0.09175 -0.00488 0.04232 0.14325 37 3PX -0.26571 0.25731 -0.07726 0.11182 -0.05456 38 3PY 0.13972 -0.21401 0.13697 0.09404 0.01970 39 3PZ 0.14779 -0.00979 0.04864 -0.18960 -0.00185 40 4XX -0.00751 0.00130 0.00521 -0.00037 -0.00388 41 4YY -0.00257 0.00276 -0.00863 -0.00710 0.00507 42 4ZZ 0.01373 -0.00791 0.00153 0.00657 -0.00244 43 4XY -0.00786 0.00720 -0.01053 0.00574 -0.00282 44 4XZ -0.00241 0.00424 0.00488 0.00070 0.00048 45 4YZ 0.00725 -0.00382 -0.00076 -0.00432 0.00346 46 4 C 1S 0.01468 -0.01331 -0.03551 -0.01152 0.01725 47 2S -0.02923 0.03690 0.05311 0.02270 -0.04594 48 2PX 0.20621 -0.06444 -0.03856 -0.04249 -0.01090 49 2PY 0.01537 -0.01236 0.04978 0.01765 -0.02897 50 2PZ -0.17842 0.06628 -0.10287 0.00494 0.07773 51 3S -0.08372 0.07463 0.54970 0.13736 -0.28579 52 3PX 0.36924 -0.17319 -0.09688 -0.06049 0.04047 53 3PY -0.00918 0.03524 0.19857 0.03518 -0.12841 54 3PZ -0.25899 0.09540 -0.21156 -0.02209 0.10547 55 4XX -0.00910 0.00566 -0.00668 -0.00170 0.00608 56 4YY 0.00704 -0.00493 0.00451 0.00139 -0.00422 57 4ZZ 0.00669 -0.00218 -0.00544 -0.00081 -0.00409 58 4XY 0.00974 -0.00313 0.00603 0.00813 -0.00192 59 4XZ -0.00165 0.00402 -0.00389 -0.00212 -0.00251 60 4YZ -0.00496 0.00064 0.00978 -0.00140 -0.00319 61 5 H 1S -0.01559 -0.00621 -0.05055 -0.02521 0.00284 62 2S -0.04283 0.04970 -0.70988 -0.19429 0.35529 63 6 H 1S 0.01552 0.00656 -0.05051 -0.02521 0.00285 64 2S 0.04192 -0.04468 -0.71016 -0.19459 0.35530 65 7 C 1S 0.04793 -0.00482 0.00429 0.02437 0.04022 66 2S -0.10827 0.00062 -0.02713 -0.02955 -0.08336 67 2PX 0.06048 -0.25286 0.06205 0.06637 -0.11902 68 2PY 0.09222 0.04983 0.00985 0.09777 0.05143 69 2PZ -0.10911 0.05691 0.08037 0.17973 -0.10593 70 3S -0.37756 0.13616 -0.07252 -0.54040 -0.46708 71 3PX 0.18600 -0.44274 0.14592 0.22752 -0.28778 72 3PY 0.15635 0.23133 0.04459 0.24368 0.21883 73 3PZ 0.02121 0.07006 0.19179 0.38939 -0.20632 74 4XX 0.00752 -0.00242 -0.00622 0.00003 0.00835 75 4YY -0.00150 -0.00781 -0.00052 0.00530 -0.01141 76 4ZZ 0.00679 0.00145 0.00663 0.00097 0.00473 77 4XY 0.00014 0.01184 0.00436 0.01083 -0.01372 78 4XZ 0.00120 0.00910 -0.00756 0.00081 0.01366 79 4YZ 0.00255 -0.00016 0.01331 0.01507 -0.01041 80 8 H 1S 0.04689 0.03216 0.03827 0.05617 -0.00896 81 2S 0.41332 0.11665 0.35417 0.94736 0.08391 82 9 C 1S -0.04795 0.00481 0.00440 0.02435 0.04020 83 2S 0.10826 -0.00045 -0.02732 -0.02953 -0.08332 84 2PX -0.06033 0.25239 0.06390 0.06632 -0.11907 85 2PY 0.09226 0.04985 -0.00963 -0.09771 -0.05144 86 2PZ 0.10921 -0.05744 0.07982 0.17975 -0.10591 87 3S 0.37773 -0.13587 -0.07415 -0.54012 -0.46681 88 3PX -0.18567 0.44168 0.14932 0.22740 -0.28792 89 3PY 0.15641 0.23153 -0.04318 -0.24364 -0.21889 90 3PZ -0.02095 -0.07136 0.19139 0.38934 -0.20637 91 4XX -0.00753 0.00247 -0.00619 0.00002 0.00834 92 4YY 0.00150 0.00781 -0.00047 0.00529 -0.01141 93 4ZZ -0.00678 -0.00150 0.00663 0.00097 0.00472 94 4XY 0.00013 0.01187 -0.00428 -0.01083 0.01372 95 4XZ -0.00122 -0.00904 -0.00762 0.00082 0.01365 96 4YZ 0.00253 -0.00007 -0.01331 -0.01507 0.01041 97 10 H 1S -0.04684 -0.03242 0.03811 0.05617 -0.00896 98 2S -0.41299 -0.11883 0.35409 0.94715 0.08369 99 11 H 1S -0.01969 0.01731 -0.02644 -0.02469 0.01510 100 2S -0.09656 0.20007 -0.19728 -0.22115 -0.05309 101 12 H 1S 0.01965 -0.01712 -0.02660 -0.02467 0.01511 102 2S 0.09636 -0.19862 -0.19895 -0.22072 -0.05299 103 13 C 1S 0.00827 0.02074 0.01877 -0.03954 -0.00565 104 2S -0.00746 -0.00487 -0.01717 0.04339 0.00173 105 2PX -0.04517 -0.02684 0.11915 -0.11346 0.09431 106 2PY 0.05811 -0.05289 -0.02614 0.06770 0.01920 107 2PZ -0.02615 -0.01122 -0.14056 0.08818 0.01754 108 3S -0.13116 -0.44574 -0.40239 0.70581 0.14625 109 3PX -0.14892 -0.08680 0.34121 -0.30782 0.28079 110 3PY 0.15439 -0.10021 -0.13777 0.19210 0.03921 111 3PZ -0.04721 0.01389 -0.36402 0.20473 0.03927 112 4XX 0.00361 0.00001 0.00592 -0.00341 -0.00483 113 4YY 0.00718 -0.00134 0.00093 -0.00205 -0.00170 114 4ZZ -0.00924 0.00877 -0.00215 -0.00287 0.00398 115 4XY -0.00508 0.00126 -0.01139 0.00253 -0.00577 116 4XZ 0.00815 -0.00737 -0.01283 -0.00043 0.00029 117 4YZ -0.00191 0.00063 0.00399 -0.00403 -0.00053 118 14 H 1S 0.02402 -0.01398 -0.03257 0.00355 -0.02959 119 2S 0.18885 0.24253 -0.18458 -0.04944 -0.45202 120 15 H 1S -0.04433 0.03839 0.06362 -0.02407 0.01624 121 2S -0.19266 0.20626 0.88342 -0.81924 0.17490 122 16 C 1S -0.00824 -0.02087 0.01864 -0.03954 -0.00565 123 2S 0.00742 0.00500 -0.01715 0.04340 0.00174 124 2PX 0.04540 0.02598 0.11933 -0.11346 0.09432 125 2PY 0.05815 -0.05306 0.02562 -0.06761 -0.01918 126 2PZ 0.02594 0.01221 -0.14050 0.08816 0.01756 127 3S 0.13053 0.44856 -0.39957 0.70593 0.14614 128 3PX 0.14955 0.08436 0.34182 -0.30787 0.28081 129 3PY 0.15458 -0.10118 0.13662 -0.19191 -0.03920 130 3PZ 0.04660 -0.01129 -0.36406 0.20459 0.03941 131 4XX -0.00359 -0.00006 0.00593 -0.00341 -0.00483 132 4YY -0.00718 0.00134 0.00095 -0.00205 -0.00170 133 4ZZ 0.00923 -0.00875 -0.00222 -0.00287 0.00399 134 4XY -0.00507 0.00118 0.01140 -0.00253 0.00577 135 4XZ -0.00817 0.00746 -0.01277 -0.00043 0.00028 136 4YZ -0.00192 0.00065 -0.00399 0.00403 0.00053 137 17 H 1S -0.02405 0.01421 -0.03244 0.00355 -0.02960 138 2S -0.18922 -0.24121 -0.18608 -0.04944 -0.45206 139 18 H 1S 0.04444 -0.03884 0.06329 -0.02405 0.01626 140 2S 0.19416 -0.21251 0.88171 -0.81910 0.17501 141 19 O 1S 0.04231 0.06527 0.01879 0.00217 -0.04984 142 2S -0.06952 -0.08826 -0.03298 -0.01869 0.07547 143 2PX -0.00184 -0.09484 0.07689 0.07939 -0.09372 144 2PY 0.07146 0.08542 0.04954 -0.00008 -0.07174 145 2PZ -0.07571 -0.04196 0.01099 0.03753 -0.10705 146 3S -0.44697 -0.81312 -0.23914 -0.00216 0.59812 147 3PX -0.05131 -0.13244 0.12523 0.14089 -0.12567 148 3PY 0.13428 0.21638 0.10684 0.02038 -0.15248 149 3PZ -0.13526 -0.06378 0.01429 0.05124 -0.19970 150 4XX 0.02421 0.02278 0.00584 -0.00588 -0.02160 151 4YY 0.00312 0.01306 0.00004 -0.00295 -0.01109 152 4ZZ 0.01342 0.03603 0.00586 -0.00764 -0.01768 153 4XY 0.00078 -0.00038 0.00395 0.00725 0.00875 154 4XZ 0.00908 0.00783 -0.00537 -0.00309 -0.00242 155 4YZ 0.00293 0.00180 -0.00258 0.00064 -0.00283 156 20 O 1S -0.04226 -0.06541 0.01840 0.00217 -0.04984 157 2S 0.06944 0.08849 -0.03247 -0.01869 0.07547 158 2PX 0.00199 0.09429 0.07755 0.07938 -0.09373 159 2PY 0.07135 0.08577 -0.04906 0.00009 0.07173 160 2PZ 0.07574 0.04184 0.01117 0.03753 -0.10707 161 3S 0.44633 0.81485 -0.23413 -0.00221 0.59806 162 3PX 0.05155 0.13156 0.12607 0.14089 -0.12566 163 3PY 0.13406 0.21713 -0.10553 -0.02038 0.15244 164 3PZ 0.13530 0.06360 0.01455 0.05124 -0.19973 165 4XX -0.02419 -0.02283 0.00571 -0.00588 -0.02160 166 4YY -0.00312 -0.01306 -0.00005 -0.00294 -0.01109 167 4ZZ -0.01340 -0.03607 0.00563 -0.00764 -0.01767 168 4XY 0.00078 -0.00035 -0.00395 -0.00725 -0.00874 169 4XZ -0.00909 -0.00779 -0.00541 -0.00309 -0.00242 170 4YZ 0.00294 0.00177 0.00259 -0.00064 0.00283 171 21 C 1S -0.00002 -0.00002 0.00923 0.05793 0.06459 172 2S 0.00001 0.00013 -0.04201 -0.09731 -0.09102 173 2PX -0.00004 0.00028 -0.09026 -0.07810 -0.24184 174 2PY 0.22832 0.34642 0.00104 -0.00001 0.00001 175 2PZ 0.00002 -0.00016 0.03440 0.03545 0.13726 176 3S 0.00033 0.00012 -0.08881 -0.79184 -0.99103 177 3PX -0.00019 0.00110 -0.33432 -0.13279 -0.61811 178 3PY 0.62514 0.88977 0.00263 0.00000 0.00003 179 3PZ 0.00005 -0.00036 0.07129 0.07101 0.31595 180 4XX 0.00000 -0.00001 0.00475 0.00394 0.01355 181 4YY 0.00000 0.00000 0.00131 0.00812 -0.00621 182 4ZZ -0.00001 0.00001 -0.00352 0.00275 0.00523 183 4XY 0.01714 0.01392 0.00003 0.00000 0.00000 184 4XZ -0.00001 0.00001 -0.00444 0.00494 0.00598 185 4YZ 0.01049 0.02309 0.00007 0.00000 0.00000 186 22 H 1S -0.00001 -0.00004 0.01443 0.00763 0.07891 187 2S 0.00008 -0.00143 0.46077 0.59981 1.41909 188 23 H 1S -0.00003 0.00006 -0.01376 0.00902 0.02088 189 2S -0.00036 0.00065 -0.15922 0.24447 -0.09559 51 52 53 54 55 V V V V V Eigenvalues -- 0.14526 0.16394 0.17144 0.17765 0.19270 1 1 C 1S 0.02424 0.01342 0.03540 -0.04226 0.05795 2 2S -0.03790 0.03153 -0.03290 0.06380 -0.07421 3 2PX 0.06622 0.07772 0.04045 0.02960 0.07377 4 2PY 0.06666 0.04461 0.08610 0.01233 0.06310 5 2PZ 0.06124 0.00044 0.03380 -0.05978 0.06877 6 3S -0.58872 -0.40576 -0.73682 0.58851 -0.87176 7 3PX 0.25315 0.05587 0.05155 -0.06337 0.24382 8 3PY -0.06282 0.14053 0.35771 -0.05296 0.20170 9 3PZ 0.23339 0.02438 0.02637 -0.27865 0.43101 10 4XX 0.00007 -0.00263 -0.00019 0.00112 0.00857 11 4YY -0.00806 0.00632 -0.00049 -0.01160 0.00477 12 4ZZ 0.00483 0.00783 0.00684 0.00000 0.00218 13 4XY -0.00075 0.00554 0.00138 -0.00028 -0.00198 14 4XZ -0.00005 0.00677 0.00325 0.00108 0.00454 15 4YZ -0.00102 -0.00217 -0.00822 0.00325 -0.00261 16 2 C 1S 0.04504 -0.01272 -0.08276 0.00568 -0.01578 17 2S -0.06345 0.01532 0.09998 -0.03025 0.05214 18 2PX -0.07405 -0.05080 -0.02174 0.03493 0.00215 19 2PY 0.20027 -0.00292 -0.07367 0.05771 0.07587 20 2PZ 0.04236 0.03332 0.10838 0.03263 -0.03257 21 3S -0.86613 0.25122 1.44149 0.00762 -0.00378 22 3PX -0.12926 -0.09752 -0.09353 0.07810 -0.09257 23 3PY 0.60181 0.06305 -0.25371 0.33142 0.02686 24 3PZ 0.00887 0.04846 0.22295 0.36972 -0.04450 25 4XX 0.00488 0.00115 -0.00527 -0.00106 -0.00506 26 4YY 0.00187 0.00041 -0.00066 -0.00267 0.01113 27 4ZZ 0.00171 -0.00448 -0.01047 0.00257 -0.00737 28 4XY -0.00121 -0.00341 0.00076 -0.00455 0.00474 29 4XZ -0.00652 -0.00018 -0.00084 0.00032 -0.00377 30 4YZ 0.00442 -0.00439 -0.00510 -0.01351 0.00338 31 3 C 1S -0.04503 -0.01274 -0.08277 -0.00567 0.01577 32 2S 0.06344 0.01535 0.10001 0.03023 -0.05213 33 2PX 0.07401 -0.05074 -0.02173 -0.03491 -0.00216 34 2PY 0.20028 0.00294 0.07371 0.05769 0.07590 35 2PZ -0.04240 0.03330 0.10836 -0.03268 0.03257 36 3S 0.86598 0.25135 1.44158 -0.00794 0.00395 37 3PX 0.12914 -0.09738 -0.09352 -0.07813 0.09262 38 3PY 0.60183 -0.06287 0.25386 0.33133 0.02700 39 3PZ -0.00892 0.04846 0.22284 -0.36988 0.04460 40 4XX -0.00487 0.00115 -0.00528 0.00107 0.00506 41 4YY -0.00187 0.00042 -0.00065 0.00267 -0.01113 42 4ZZ -0.00171 -0.00449 -0.01047 -0.00256 0.00737 43 4XY -0.00122 0.00341 -0.00076 -0.00455 0.00474 44 4XZ 0.00652 -0.00018 -0.00084 -0.00032 0.00377 45 4YZ 0.00442 0.00439 0.00510 -0.01351 0.00338 46 4 C 1S -0.02425 0.01341 0.03540 0.04225 -0.05795 47 2S 0.03790 0.03153 -0.03291 -0.06381 0.07418 48 2PX -0.06625 0.07769 0.04043 -0.02960 -0.07377 49 2PY 0.06666 -0.04459 -0.08609 0.01235 0.06307 50 2PZ -0.06128 0.00046 0.03381 0.05977 -0.06877 51 3S 0.58893 -0.40558 -0.73681 -0.58841 0.87173 52 3PX -0.25316 0.05585 0.05157 0.06338 -0.24379 53 3PY -0.06280 -0.14056 -0.35774 -0.05288 0.20155 54 3PZ -0.23343 0.02447 0.02644 0.27869 -0.43097 55 4XX -0.00007 -0.00263 -0.00019 -0.00112 -0.00857 56 4YY 0.00806 0.00632 -0.00049 0.01160 -0.00477 57 4ZZ -0.00483 0.00782 0.00684 -0.00001 -0.00218 58 4XY -0.00076 -0.00554 -0.00138 -0.00028 -0.00198 59 4XZ 0.00005 0.00677 0.00325 -0.00108 -0.00453 60 4YZ -0.00102 0.00218 0.00822 0.00325 -0.00261 61 5 H 1S 0.00643 0.03753 0.01574 -0.00140 0.04623 62 2S 0.59123 0.33125 0.60686 -0.47288 1.01066 63 6 H 1S -0.00644 0.03753 0.01575 0.00140 -0.04622 64 2S -0.59146 0.33122 0.60687 0.47284 -1.01049 65 7 C 1S 0.03254 -0.05606 -0.00412 -0.01466 -0.06491 66 2S -0.03711 0.09083 0.01995 0.01501 0.09272 67 2PX -0.05907 0.06273 0.05491 -0.02287 0.02878 68 2PY 0.01605 -0.12471 -0.02486 0.03174 -0.01152 69 2PZ 0.13289 0.01304 0.08417 -0.07704 -0.20251 70 3S -0.64239 0.90715 -0.10946 0.25890 1.08634 71 3PX 0.00634 0.24253 0.12469 -0.14353 -0.17590 72 3PY -0.04388 -0.44257 0.09529 -0.02068 -0.01114 73 3PZ 0.45757 0.03559 0.16418 -0.30123 -0.68654 74 4XX 0.00607 -0.00893 -0.00391 -0.00026 -0.00873 75 4YY 0.00410 0.00892 -0.00009 -0.01066 -0.01365 76 4ZZ -0.00078 -0.00113 0.00303 0.00264 0.00178 77 4XY 0.00230 0.00448 0.00853 0.00277 -0.00029 78 4XZ 0.00459 -0.01416 -0.00531 -0.00130 -0.00699 79 4YZ -0.00612 0.01154 0.00978 0.00384 0.01064 80 8 H 1S -0.00142 -0.00535 0.04189 0.00118 -0.01946 81 2S 0.65963 -0.66001 0.32090 -0.36227 -1.14809 82 9 C 1S -0.03254 -0.05606 -0.00412 0.01466 0.06493 83 2S 0.03711 0.09081 0.01994 -0.01502 -0.09275 84 2PX 0.05903 0.06275 0.05492 0.02288 -0.02880 85 2PY 0.01604 0.12469 0.02488 0.03174 -0.01153 86 2PZ -0.13295 0.01297 0.08416 0.07703 0.20248 87 3S 0.64249 0.90723 -0.10950 -0.25886 -1.08651 88 3PX -0.00645 0.24255 0.12473 0.14354 0.17584 89 3PY -0.04391 0.44253 -0.09523 -0.02059 -0.01108 90 3PZ -0.45767 0.03543 0.16419 0.30122 0.68649 91 4XX -0.00607 -0.00893 -0.00391 0.00026 0.00874 92 4YY -0.00410 0.00892 -0.00009 0.01066 0.01365 93 4ZZ 0.00078 -0.00113 0.00303 -0.00264 -0.00178 94 4XY 0.00230 -0.00448 -0.00853 0.00277 -0.00029 95 4XZ -0.00459 -0.01416 -0.00531 0.00129 0.00699 96 4YZ -0.00612 -0.01154 -0.00978 0.00383 0.01065 97 10 H 1S 0.00140 -0.00534 0.04189 -0.00119 0.01944 98 2S -0.65986 -0.66006 0.32088 0.36223 1.14815 99 11 H 1S -0.02117 0.00172 -0.02367 0.01787 -0.04066 100 2S -1.13255 -0.02833 -0.85876 -0.32451 -0.14201 101 12 H 1S 0.02118 0.00172 -0.02368 -0.01787 0.04065 102 2S 1.13260 -0.02808 -0.85859 0.32465 0.14182 103 13 C 1S -0.00351 -0.00213 0.03760 -0.11465 0.00883 104 2S -0.02171 -0.01216 -0.03721 0.09203 0.00019 105 2PX 0.03256 -0.01433 0.09150 0.00511 -0.01487 106 2PY 0.07348 0.00883 -0.04081 -0.04686 0.09716 107 2PZ 0.05402 0.08228 0.06548 0.10605 -0.01342 108 3S 0.25064 0.12603 -0.62737 2.23063 -0.21085 109 3PX 0.11667 0.05133 0.31207 -0.07404 -0.16635 110 3PY -0.05580 0.03148 -0.28556 -0.46136 0.31935 111 3PZ 0.09310 0.16436 0.27482 0.21922 0.05662 112 4XX -0.00716 0.00076 -0.00269 -0.00209 -0.00103 113 4YY 0.00723 -0.00271 -0.00300 -0.01886 0.00931 114 4ZZ -0.00476 -0.00095 0.01230 -0.00191 -0.00650 115 4XY 0.00052 -0.00303 -0.01179 -0.00046 -0.00074 116 4XZ -0.00385 -0.00085 0.00568 0.00039 -0.00394 117 4YZ -0.00037 -0.00452 -0.01439 0.00167 -0.00249 118 14 H 1S -0.02072 -0.01305 -0.03989 -0.00289 -0.00956 119 2S -0.25996 -0.16312 -0.16967 -0.67475 -0.00784 120 15 H 1S 0.00952 -0.00343 -0.00525 -0.00688 -0.01237 121 2S -0.07268 -0.20796 0.31198 -0.87879 -0.19367 122 16 C 1S 0.00352 -0.00214 0.03763 0.11464 -0.00882 123 2S 0.02170 -0.01214 -0.03723 -0.09203 -0.00021 124 2PX -0.03251 -0.01434 0.09148 -0.00513 0.01487 125 2PY 0.07350 -0.00883 0.04078 -0.04690 0.09718 126 2PZ -0.05412 0.08229 0.06546 -0.10603 0.01340 127 3S -0.25090 0.12614 -0.62800 -2.23038 0.21057 128 3PX -0.11654 0.05131 0.31202 0.07393 0.16638 129 3PY -0.05573 -0.03158 0.28537 -0.46150 0.31945 130 3PZ -0.09327 0.16447 0.27480 -0.21917 -0.05667 131 4XX 0.00716 0.00076 -0.00269 0.00209 0.00103 132 4YY -0.00723 -0.00271 -0.00299 0.01886 -0.00931 133 4ZZ 0.00476 -0.00096 0.01230 0.00190 0.00650 134 4XY 0.00052 0.00303 0.01179 -0.00046 -0.00074 135 4XZ 0.00385 -0.00085 0.00567 -0.00039 0.00394 136 4YZ -0.00037 0.00452 0.01440 0.00166 -0.00248 137 17 H 1S 0.02072 -0.01305 -0.03991 0.00289 0.00958 138 2S 0.26001 -0.16325 -0.16954 0.67481 0.00796 139 18 H 1S -0.00950 -0.00345 -0.00524 0.00689 0.01236 140 2S 0.07305 -0.20813 0.31219 0.87861 0.19380 141 19 O 1S -0.00159 0.05755 -0.00665 0.01644 0.01098 142 2S -0.00091 -0.07982 0.00192 -0.00468 -0.00176 143 2PX -0.01522 0.12680 0.05154 -0.04747 -0.02947 144 2PY 0.03312 0.10929 -0.03791 0.04563 -0.01499 145 2PZ 0.05335 0.05957 0.08772 -0.00972 -0.07354 146 3S 0.05080 -0.76974 0.12908 -0.29209 -0.22680 147 3PX -0.04419 0.28570 0.07357 -0.02560 0.00309 148 3PY 0.00798 0.23065 -0.10397 0.08182 0.04554 149 3PZ 0.07019 0.10989 0.13191 -0.04117 -0.11096 150 4XX -0.00041 0.01876 0.00122 0.01400 0.00845 151 4YY -0.00369 0.01340 -0.00496 0.00846 0.00865 152 4ZZ 0.00378 0.02486 -0.00495 0.00872 -0.00013 153 4XY 0.00258 -0.00366 0.00285 -0.00136 -0.00432 154 4XZ 0.00419 -0.00495 0.00568 0.00708 -0.00279 155 4YZ -0.00053 -0.00850 0.00258 -0.00567 -0.00325 156 20 O 1S 0.00159 0.05756 -0.00666 -0.01643 -0.01097 157 2S 0.00092 -0.07983 0.00192 0.00467 0.00175 158 2PX 0.01518 0.12680 0.05155 0.04747 0.02942 159 2PY 0.03311 -0.10929 0.03793 0.04561 -0.01505 160 2PZ -0.05338 0.05958 0.08771 0.00970 0.07347 161 3S -0.05078 -0.76983 0.12914 0.29198 0.22664 162 3PX 0.04410 0.28570 0.07359 0.02560 -0.00319 163 3PY 0.00795 -0.23066 0.10401 0.08177 0.04540 164 3PZ -0.07023 0.10989 0.13189 0.04112 0.11083 165 4XX 0.00041 0.01876 0.00121 -0.01400 -0.00845 166 4YY 0.00369 0.01341 -0.00496 -0.00846 -0.00864 167 4ZZ -0.00378 0.02486 -0.00495 -0.00871 0.00014 168 4XY 0.00258 0.00366 -0.00285 -0.00136 -0.00432 169 4XZ -0.00418 -0.00495 0.00568 -0.00708 0.00278 170 4YZ -0.00054 0.00851 -0.00259 -0.00567 -0.00325 171 21 C 1S -0.00002 -0.01528 0.03925 -0.00001 -0.00003 172 2S 0.00003 0.02414 -0.06070 0.00002 0.00004 173 2PX 0.00002 -0.32142 0.16686 -0.00004 -0.00004 174 2PY -0.00270 -0.00002 0.00001 0.14839 0.09948 175 2PZ -0.00001 0.03840 -0.04020 0.00002 -0.00001 176 3S 0.00022 -0.02681 -0.49153 0.00014 0.00036 177 3PX 0.00004 -0.87056 0.49204 -0.00015 -0.00016 178 3PY -0.00462 -0.00006 0.00003 0.27943 0.20320 179 3PZ -0.00003 0.03023 -0.04326 0.00004 -0.00006 180 4XX 0.00000 0.00021 -0.00486 0.00000 0.00000 181 4YY 0.00000 0.00357 0.01187 0.00000 -0.00001 182 4ZZ 0.00000 -0.00503 -0.00247 0.00000 0.00000 183 4XY 0.00082 0.00000 0.00000 0.01056 0.00499 184 4XZ 0.00000 -0.01428 0.00539 0.00000 0.00000 185 4YZ 0.00493 0.00000 0.00000 0.00687 -0.00108 186 22 H 1S 0.00000 0.01457 -0.03335 0.00001 0.00001 187 2S -0.00018 1.06616 -0.40316 0.00013 0.00000 188 23 H 1S 0.00000 -0.02509 -0.00110 -0.00001 0.00000 189 2S -0.00005 -0.41264 0.49971 -0.00019 -0.00019 56 57 58 59 60 V V V V V Eigenvalues -- 0.19777 0.20300 0.22888 0.23612 0.24272 1 1 C 1S 0.00896 -0.05859 -0.01515 0.01036 0.00705 2 2S -0.03614 0.13602 0.05890 -0.00296 0.00098 3 2PX -0.01193 -0.02096 0.00010 0.04978 0.06860 4 2PY 0.01272 -0.01851 -0.02991 -0.05781 0.09813 5 2PZ 0.02810 -0.07636 0.02511 -0.02002 0.09172 6 3S -0.05607 0.42278 0.21051 -0.49229 -0.42197 7 3PX 0.04398 -0.39523 -0.03026 0.03076 0.24370 8 3PY 0.08869 -0.33975 -0.20736 -0.27261 0.33893 9 3PZ 0.06002 -0.60404 -0.09370 -0.10150 0.42498 10 4XX 0.00059 0.00135 0.00295 -0.00346 -0.00450 11 4YY -0.00388 -0.01272 0.00464 0.00662 0.01300 12 4ZZ 0.00042 0.00280 -0.00173 -0.00601 -0.00899 13 4XY -0.00419 0.00326 0.00700 -0.00147 -0.00905 14 4XZ -0.00138 0.00016 0.00313 -0.00590 -0.01241 15 4YZ -0.00224 0.00691 0.00326 0.00123 0.00232 16 2 C 1S -0.03045 0.05350 0.01362 0.01873 0.04416 17 2S 0.04312 -0.08635 -0.01752 -0.04383 -0.05051 18 2PX 0.01099 -0.00094 0.00261 -0.02472 -0.03681 19 2PY -0.05150 0.10987 0.09752 -0.00688 -0.18663 20 2PZ 0.01420 -0.00156 0.07714 -0.00985 -0.19014 21 3S 0.45738 -0.53132 -0.24723 -0.23550 -0.78753 22 3PX 0.11778 -0.07115 0.00424 -0.38236 -0.21687 23 3PY -0.24745 0.72535 0.46854 0.09049 -0.92187 24 3PZ 0.08119 0.08534 0.25172 -0.03552 -0.84003 25 4XX -0.00320 -0.00112 0.00295 0.00542 0.00220 26 4YY -0.00205 0.00461 -0.00280 -0.00545 -0.00022 27 4ZZ -0.00167 0.00894 0.00262 0.00162 0.00442 28 4XY -0.00206 -0.00611 0.00355 0.01081 0.00140 29 4XZ -0.00275 0.00724 0.00846 0.01199 0.00160 30 4YZ 0.00097 -0.00099 -0.00728 -0.00210 0.00510 31 3 C 1S -0.03049 -0.05348 0.01360 -0.01862 0.04420 32 2S 0.04319 0.08633 -0.01746 0.04371 -0.05060 33 2PX 0.01100 0.00091 0.00264 0.02467 -0.03688 34 2PY 0.05153 0.10982 -0.09751 -0.00633 0.18658 35 2PZ 0.01419 0.00155 0.07721 0.00932 -0.19019 36 3S 0.45772 0.53111 -0.24698 0.23341 -0.78812 37 3PX 0.11775 0.07097 0.00472 0.38192 -0.21791 38 3PY 0.24786 0.72508 -0.46837 0.09331 0.92139 39 3PZ 0.08104 -0.08544 0.25186 0.03320 -0.84017 40 4XX -0.00320 0.00112 0.00294 -0.00542 0.00221 41 4YY -0.00205 -0.00461 -0.00279 0.00545 -0.00024 42 4ZZ -0.00168 -0.00894 0.00262 -0.00160 0.00442 43 4XY 0.00206 -0.00611 -0.00354 0.01081 -0.00142 44 4XZ -0.00276 -0.00723 0.00844 -0.01200 0.00163 45 4YZ -0.00098 -0.00099 0.00728 -0.00212 -0.00509 46 4 C 1S 0.00901 0.05859 -0.01516 -0.01033 0.00708 47 2S -0.03624 -0.13600 0.05892 0.00288 0.00098 48 2PX -0.01190 0.02095 0.00002 -0.04956 0.06877 49 2PY -0.01277 -0.01848 0.02986 -0.05807 -0.09797 50 2PZ 0.02817 0.07635 0.02509 0.02023 0.09177 51 3S -0.05663 -0.42274 0.21118 0.49124 -0.42326 52 3PX 0.04427 0.39522 -0.03042 -0.02999 0.24397 53 3PY -0.08898 -0.33953 0.20715 -0.27358 -0.33825 54 3PZ 0.06051 0.60400 -0.09382 0.10283 0.42500 55 4XX 0.00059 -0.00135 0.00295 0.00344 -0.00451 56 4YY -0.00387 0.01273 0.00463 -0.00660 0.01302 57 4ZZ 0.00042 -0.00281 -0.00172 0.00599 -0.00900 58 4XY 0.00419 0.00326 -0.00700 -0.00144 0.00905 59 4XZ -0.00138 -0.00016 0.00314 0.00587 -0.01242 60 4YZ 0.00224 0.00691 -0.00326 0.00123 -0.00233 61 5 H 1S -0.00959 -0.01867 0.01228 -0.02158 -0.03803 62 2S 0.17209 -1.03852 -0.22774 -0.05985 0.72423 63 6 H 1S -0.00956 0.01868 0.01230 0.02149 -0.03808 64 2S 0.17304 1.03835 -0.22798 0.06195 0.72443 65 7 C 1S 0.04178 -0.03038 -0.00031 -0.00397 -0.01075 66 2S -0.08463 0.07268 -0.02231 0.00835 0.01289 67 2PX -0.05171 0.00312 -0.02243 0.02253 -0.00389 68 2PY 0.12663 -0.03619 0.00698 -0.02663 -0.02171 69 2PZ -0.00529 -0.08505 -0.00849 0.03448 -0.02708 70 3S -0.53933 0.21776 0.07230 -0.01540 0.18156 71 3PX -0.08825 -0.10863 0.04749 -0.00902 -0.02849 72 3PY 0.20040 -0.38279 -0.05296 -0.08085 -0.06299 73 3PZ -0.03351 -0.37425 0.00282 0.06912 -0.00107 74 4XX 0.00132 -0.00559 -0.00473 -0.00671 -0.00381 75 4YY 0.00335 -0.00683 0.00172 0.00170 0.00111 76 4ZZ 0.00173 0.00097 0.00023 0.00121 0.00002 77 4XY -0.01155 -0.00104 -0.00284 -0.00372 0.00425 78 4XZ -0.00065 -0.00172 -0.00252 -0.00325 0.00118 79 4YZ -0.01108 0.00490 -0.00438 -0.00103 -0.00162 80 8 H 1S -0.03844 -0.01575 -0.00971 -0.00109 0.00208 81 2S 0.39789 -0.72275 -0.02314 0.03198 -0.19439 82 9 C 1S 0.04178 0.03036 -0.00030 0.00393 -0.01075 83 2S -0.08465 -0.07265 -0.02232 -0.00830 0.01291 84 2PX -0.05172 -0.00311 -0.02247 -0.02250 -0.00382 85 2PY -0.12666 -0.03613 -0.00700 -0.02656 0.02179 86 2PZ -0.00529 0.08505 -0.00850 -0.03455 -0.02699 87 3S -0.53904 -0.21753 0.07223 0.01593 0.18140 88 3PX -0.08829 0.10866 0.04748 0.00886 -0.02843 89 3PY -0.20063 -0.38263 0.05283 -0.08070 0.06331 90 3PZ -0.03351 0.37431 0.00279 -0.06912 -0.00083 91 4XX 0.00132 0.00559 -0.00472 0.00671 -0.00383 92 4YY 0.00335 0.00683 0.00172 -0.00170 0.00111 93 4ZZ 0.00172 -0.00097 0.00022 -0.00121 0.00003 94 4XY 0.01155 -0.00105 0.00284 -0.00374 -0.00424 95 4XZ -0.00065 0.00173 -0.00252 0.00326 0.00117 96 4YZ 0.01108 0.00489 0.00438 -0.00103 0.00162 97 10 H 1S -0.03843 0.01578 -0.00971 0.00110 0.00208 98 2S 0.39790 0.72257 -0.02307 -0.03257 -0.19424 99 11 H 1S -0.01808 -0.06788 0.00172 0.02129 -0.00971 100 2S -0.47616 -1.08975 0.63452 -0.17291 -0.74419 101 12 H 1S -0.01806 0.06790 0.00168 -0.02133 -0.00963 102 2S -0.47561 1.09014 0.63468 0.17055 -0.74462 103 13 C 1S 0.01305 0.06055 -0.03014 0.01372 -0.06151 104 2S -0.02083 -0.09495 0.05546 -0.02942 0.05137 105 2PX -0.03122 0.01283 0.10557 -0.29933 0.01893 106 2PY -0.00833 -0.00091 0.06476 -0.01524 0.07105 107 2PZ 0.03355 -0.03292 0.07423 0.13077 -0.09948 108 3S -0.24282 -0.66925 0.47358 -0.12012 1.28485 109 3PX -0.06019 -0.05723 0.48371 -1.18919 -0.08808 110 3PY -0.14224 -0.13802 0.19252 -0.13255 0.33147 111 3PZ 0.06351 -0.24732 0.33341 0.49667 -0.81883 112 4XX 0.00236 0.00183 -0.01522 -0.00174 0.01028 113 4YY -0.00335 0.01049 0.00250 0.00078 0.00191 114 4ZZ 0.00079 0.00520 0.00890 0.00318 -0.02399 115 4XY -0.00133 -0.00160 -0.01774 -0.00759 -0.00052 116 4XZ 0.00081 0.00284 -0.00775 0.00143 -0.01389 117 4YZ -0.00610 -0.00323 -0.00290 0.00412 0.01217 118 14 H 1S -0.00005 0.02508 -0.12088 0.03233 0.02486 119 2S 0.16847 0.45021 -1.02903 1.22661 -0.29260 120 15 H 1S -0.00472 0.01118 0.03957 -0.02666 0.06593 121 2S -0.02475 0.52563 -0.10474 -1.20357 0.08485 122 16 C 1S 0.01301 -0.06055 -0.03013 -0.01384 -0.06150 123 2S -0.02076 0.09496 0.05546 0.02947 0.05133 124 2PX -0.03118 -0.01280 0.10590 0.29929 0.01819 125 2PY 0.00828 -0.00090 -0.06482 -0.01537 -0.07088 126 2PZ 0.03356 0.03290 0.07415 -0.13101 -0.09920 127 3S -0.24243 0.66932 0.47330 0.12267 1.28495 128 3PX -0.06003 0.05728 0.48502 1.18842 -0.09089 129 3PY 0.14202 -0.13804 -0.19290 -0.13329 -0.33065 130 3PZ 0.06362 0.24739 0.33302 -0.49884 -0.81782 131 4XX 0.00236 -0.00183 -0.01521 0.00179 0.01029 132 4YY -0.00335 -0.01049 0.00251 -0.00078 0.00189 133 4ZZ 0.00078 -0.00519 0.00889 -0.00325 -0.02398 134 4XY 0.00133 -0.00160 0.01773 -0.00761 0.00054 135 4XZ 0.00081 -0.00284 -0.00776 -0.00146 -0.01388 136 4YZ 0.00610 -0.00323 0.00290 0.00409 -0.01218 137 17 H 1S -0.00008 -0.02509 -0.12092 -0.03212 0.02498 138 2S 0.16792 -0.45040 -1.03042 -1.22602 -0.28921 139 18 H 1S -0.00473 -0.01118 0.03961 0.02677 0.06587 140 2S -0.02501 -0.52557 -0.10324 1.20390 0.08209 141 19 O 1S 0.03753 0.00428 0.01617 -0.00885 0.00528 142 2S -0.03956 0.00496 -0.01840 0.01048 -0.01020 143 2PX -0.15563 -0.01285 -0.08246 0.02237 -0.00968 144 2PY 0.22884 -0.01110 0.09687 -0.05046 0.03007 145 2PZ -0.14123 -0.05267 0.06620 -0.01947 0.02170 146 3S -0.57416 -0.12516 -0.25922 0.10892 -0.07865 147 3PX -0.29282 -0.01048 -0.10256 0.00072 -0.01002 148 3PY 0.49003 0.05514 0.16630 -0.03412 0.03142 149 3PZ -0.27047 -0.08385 0.09307 0.00127 0.04715 150 4XX 0.01433 0.00335 0.00695 -0.01039 0.00304 151 4YY 0.01413 0.00250 0.01073 -0.00270 0.00063 152 4ZZ 0.01613 0.00484 -0.00058 -0.00183 -0.00039 153 4XY -0.00568 -0.00008 -0.00763 0.00085 -0.00252 154 4XZ -0.01376 -0.00552 -0.00621 -0.00775 -0.00280 155 4YZ -0.00570 0.00204 -0.00121 0.00676 0.00217 156 20 O 1S 0.03754 -0.00431 0.01618 0.00884 0.00526 157 2S -0.03957 -0.00494 -0.01842 -0.01048 -0.01018 158 2PX -0.15564 0.01293 -0.08246 -0.02226 -0.00962 159 2PY -0.22889 -0.01094 -0.09690 -0.05035 -0.02994 160 2PZ -0.14118 0.05275 0.06624 0.01945 0.02163 161 3S -0.57427 0.12557 -0.25935 -0.10872 -0.07836 162 3PX -0.29284 0.01062 -0.10253 -0.00057 -0.01005 163 3PY -0.49010 0.05546 -0.16631 -0.03390 -0.03133 164 3PZ -0.27038 0.08399 0.09311 -0.00123 0.04711 165 4XX 0.01433 -0.00336 0.00696 0.01039 0.00301 166 4YY 0.01413 -0.00251 0.01073 0.00269 0.00062 167 4ZZ 0.01612 -0.00485 -0.00057 0.00183 -0.00040 168 4XY 0.00568 -0.00008 0.00763 0.00085 0.00251 169 4XZ -0.01376 0.00553 -0.00621 0.00775 -0.00282 170 4YZ 0.00571 0.00204 0.00121 0.00675 -0.00219 171 21 C 1S -0.13286 0.00004 0.00657 0.00002 0.01036 172 2S 0.21013 -0.00007 0.02147 -0.00009 -0.03316 173 2PX -0.15659 0.00006 -0.02950 0.00011 0.03799 174 2PY -0.00006 -0.00208 -0.00008 -0.12174 0.00017 175 2PZ -0.15351 0.00003 -0.33518 0.00004 -0.14487 176 3S 1.81184 -0.00058 -0.42559 -0.00012 -0.21393 177 3PX -0.64701 0.00025 0.08740 0.00015 0.07363 178 3PY -0.00012 0.15172 -0.00011 -0.09342 0.00004 179 3PZ -0.60743 0.00012 -0.96035 0.00018 -0.35288 180 4XX 0.01718 0.00000 -0.00420 0.00000 -0.00520 181 4YY -0.03106 0.00001 -0.00884 0.00000 -0.00538 182 4ZZ 0.00854 0.00000 0.02074 -0.00001 0.00606 183 4XY -0.00001 -0.00318 -0.00001 -0.01285 0.00002 184 4XZ -0.02413 0.00001 -0.00910 0.00000 -0.00454 185 4YZ 0.00000 -0.00101 0.00000 -0.00586 0.00001 186 22 H 1S 0.05445 -0.00002 -0.02905 0.00000 -0.01540 187 2S -0.30241 0.00004 -0.22063 -0.00009 -0.13181 188 23 H 1S 0.02872 0.00000 0.11739 -0.00002 0.04446 189 2S -0.41074 0.00022 1.47328 -0.00007 0.62671 61 62 63 64 65 V V V V V Eigenvalues -- 0.24912 0.30439 0.31363 0.32662 0.37013 1 1 C 1S 0.00768 -0.04922 -0.06113 -0.00226 -0.00127 2 2S -0.01973 0.05124 0.03524 -0.00790 0.02213 3 2PX -0.06483 0.02943 0.10792 -0.06932 0.02059 4 2PY -0.01805 0.19974 -0.04499 0.03377 -0.03084 5 2PZ -0.15615 -0.04035 0.10444 0.05971 0.00494 6 3S -0.13948 1.39880 1.97675 -0.08221 -0.13833 7 3PX -0.36000 -0.00109 0.90349 -0.13316 0.04289 8 3PY -0.17726 1.37793 -0.73280 -0.09875 -0.22937 9 3PZ -0.57676 -0.29789 0.79050 -0.00003 -0.03208 10 4XX -0.00610 0.00236 -0.01765 0.01091 -0.00253 11 4YY 0.00103 -0.02469 0.00744 -0.01042 0.00338 12 4ZZ 0.00483 0.01758 -0.00118 -0.00623 0.00019 13 4XY 0.00241 0.00355 0.02268 0.00382 0.00019 14 4XZ -0.00233 0.01439 -0.01146 -0.00795 0.00113 15 4YZ 0.00641 -0.00069 0.02428 -0.00019 -0.00158 16 2 C 1S -0.00503 -0.05455 0.04996 0.01183 -0.00112 17 2S -0.01908 0.06379 -0.05074 -0.01458 -0.03163 18 2PX -0.03119 -0.03922 0.16620 0.08600 -0.01372 19 2PY -0.04677 0.04799 -0.13032 0.02966 -0.00220 20 2PZ 0.03016 0.15539 0.17497 -0.02968 0.00022 21 3S 0.41625 1.37356 -1.44316 -0.20230 0.12337 22 3PX -0.26606 -0.06166 1.07014 -0.07207 0.13153 23 3PY -0.13576 0.13817 -0.85987 0.07396 0.14658 24 3PZ -0.13929 0.67851 1.01322 -0.10929 0.14431 25 4XX -0.00287 -0.00928 0.01015 -0.00493 0.00618 26 4YY 0.00720 0.02212 -0.00265 0.00404 -0.00162 27 4ZZ -0.00576 -0.01851 -0.00221 0.00470 -0.00847 28 4XY 0.01179 -0.01094 -0.01299 0.00593 0.00777 29 4XZ -0.00619 -0.01088 0.00237 -0.00062 0.00587 30 4YZ 0.01996 -0.01502 -0.01317 -0.00466 -0.00688 31 3 C 1S 0.00501 0.05461 0.04990 -0.01183 0.00112 32 2S 0.01911 -0.06385 -0.05068 0.01457 0.03162 33 2PX 0.03122 0.03936 0.16615 -0.08599 0.01370 34 2PY -0.04684 0.04813 0.13033 0.02965 -0.00221 35 2PZ -0.02999 -0.15518 0.17511 0.02968 -0.00026 36 3S -0.41600 -1.37521 -1.44119 0.20217 -0.12334 37 3PX 0.26629 0.06278 1.06968 0.07220 -0.13169 38 3PY -0.13604 0.13907 0.85991 0.07403 0.14654 39 3PZ 0.14002 -0.67731 1.01368 0.10939 -0.14448 40 4XX 0.00287 0.00930 0.01014 0.00492 -0.00617 41 4YY -0.00719 -0.02213 -0.00261 -0.00404 0.00162 42 4ZZ 0.00575 0.01851 -0.00224 -0.00470 0.00847 43 4XY 0.01180 -0.01092 0.01300 0.00593 0.00776 44 4XZ 0.00620 0.01089 0.00235 0.00061 -0.00587 45 4YZ 0.01997 -0.01499 0.01318 -0.00466 -0.00688 46 4 C 1S -0.00770 0.04914 -0.06118 0.00226 0.00128 47 2S 0.01974 -0.05118 0.03529 0.00790 -0.02212 48 2PX 0.06485 -0.02932 0.10793 0.06932 -0.02060 49 2PY -0.01795 0.19979 0.04477 0.03377 -0.03085 50 2PZ 0.15612 0.04047 0.10434 -0.05972 -0.00493 51 3S 0.14000 -1.39656 1.97804 0.08240 0.13814 52 3PX 0.36008 0.00194 0.90314 0.13323 -0.04291 53 3PY -0.17685 1.37879 0.73136 -0.09865 -0.22945 54 3PZ 0.57665 0.29861 0.78979 0.00011 0.03206 55 4XX 0.00610 -0.00239 -0.01764 -0.01091 0.00253 56 4YY -0.00104 0.02470 0.00740 0.01043 -0.00338 57 4ZZ -0.00482 -0.01758 -0.00115 0.00623 -0.00019 58 4XY 0.00240 0.00351 -0.02270 0.00382 0.00020 59 4XZ 0.00234 -0.01441 -0.01144 0.00795 -0.00113 60 4YZ 0.00641 -0.00073 -0.02428 -0.00019 -0.00158 61 5 H 1S -0.00068 0.06451 0.08427 -0.04222 0.00085 62 2S -0.70188 0.13210 0.19509 -0.06216 -0.05948 63 6 H 1S 0.00072 -0.06442 0.08435 0.04222 -0.00086 64 2S 0.70155 -0.13183 0.19512 0.06216 0.05949 65 7 C 1S -0.00707 0.00782 -0.00109 -0.02273 -0.11316 66 2S -0.00513 -0.00679 -0.00358 -0.00748 0.12507 67 2PX -0.02775 -0.03857 -0.00295 -0.12825 0.15941 68 2PY 0.04319 0.00896 0.00519 0.24083 0.14950 69 2PZ 0.00628 0.05664 0.01927 -0.08473 0.22707 70 3S 0.28476 -0.09033 -0.02074 1.25396 2.60203 71 3PX -0.05062 -0.02086 -0.03790 -0.70806 1.07755 72 3PY 0.29444 0.17670 0.02063 1.79279 1.77018 73 3PZ 0.02141 0.08861 -0.02237 -0.29512 0.98273 74 4XX 0.00157 -0.00080 -0.00318 0.00393 0.00537 75 4YY -0.00600 0.00272 0.00030 -0.02512 -0.02342 76 4ZZ 0.00244 0.00104 0.00005 0.00402 0.01367 77 4XY 0.00176 -0.00144 0.00388 0.00482 0.00227 78 4XZ 0.00086 0.00204 0.00058 0.01351 -0.01115 79 4YZ 0.00090 -0.00266 -0.00371 -0.00093 -0.00423 80 8 H 1S 0.00773 0.01323 -0.01279 0.02444 -0.06637 81 2S 0.09427 0.28189 0.02655 0.34193 0.96142 82 9 C 1S 0.00707 -0.00782 -0.00108 0.02273 0.11316 83 2S 0.00514 0.00677 -0.00359 0.00746 -0.12508 84 2PX 0.02774 0.03854 -0.00300 0.12824 -0.15942 85 2PY 0.04317 0.00896 -0.00521 0.24084 0.14948 86 2PZ -0.00626 -0.05662 0.01933 0.08467 -0.22711 87 3S -0.28479 0.09031 -0.02087 -1.25397 -2.60201 88 3PX 0.05063 0.02082 -0.03801 0.70803 -1.07760 89 3PY 0.29445 0.17665 -0.02085 1.79284 1.76999 90 3PZ -0.02142 -0.08867 -0.02230 0.29477 -0.98308 91 4XX -0.00158 0.00079 -0.00318 -0.00393 -0.00537 92 4YY 0.00600 -0.00273 0.00030 0.02512 0.02342 93 4ZZ -0.00244 -0.00104 0.00005 -0.00402 -0.01367 94 4XY 0.00177 -0.00144 -0.00387 0.00482 0.00227 95 4XZ -0.00086 -0.00204 0.00058 -0.01351 0.01115 96 4YZ 0.00089 -0.00266 0.00372 -0.00093 -0.00424 97 10 H 1S -0.00773 -0.01324 -0.01277 -0.02445 0.06639 98 2S -0.09417 -0.28183 0.02685 -0.34194 -0.96150 99 11 H 1S -0.04858 -0.09266 -0.02676 -0.01844 -0.00913 100 2S 0.14709 0.07447 -0.43583 -0.18356 -0.11045 101 12 H 1S 0.04858 0.09262 -0.02689 0.01843 0.00913 102 2S -0.14678 -0.07497 -0.43577 0.18362 0.11049 103 13 C 1S 0.04248 -0.02515 0.01176 0.00099 -0.00754 104 2S -0.04862 0.02438 -0.00763 -0.00884 -0.00491 105 2PX 0.03245 -0.14627 0.02928 -0.00402 0.00997 106 2PY 0.32590 0.14206 -0.07114 -0.06991 -0.01891 107 2PZ 0.12548 -0.20178 0.02892 0.00687 -0.05846 108 3S -0.69585 0.42696 -0.49289 -0.01371 0.20485 109 3PX 0.14561 -0.58998 -0.15195 -0.00258 0.00970 110 3PY 1.37286 0.47674 -0.29514 -0.28809 -0.14404 111 3PZ 0.45321 -0.90090 0.04882 0.03169 -0.24750 112 4XX -0.01495 -0.00165 -0.00572 0.00479 -0.00054 113 4YY 0.02628 0.00811 0.01239 -0.00497 -0.00126 114 4ZZ -0.00595 -0.01032 -0.00590 -0.00218 -0.00275 115 4XY 0.00264 -0.00239 0.00662 0.00051 0.00136 116 4XZ -0.00093 -0.01344 -0.00626 0.00208 0.01220 117 4YZ 0.00507 -0.00514 -0.02348 -0.00169 -0.00198 118 14 H 1S -0.05922 -0.00899 -0.03392 0.01518 0.03026 119 2S -0.65913 0.47098 0.15137 0.11688 0.11298 120 15 H 1S -0.03646 0.01795 -0.04196 0.00550 -0.02144 121 2S -0.53276 -0.09831 0.07715 0.09634 0.19822 122 16 C 1S -0.04245 0.02517 0.01174 -0.00098 0.00753 123 2S 0.04860 -0.02438 -0.00762 0.00883 0.00490 124 2PX -0.03237 0.14628 0.02905 0.00401 -0.01000 125 2PY 0.32592 0.14219 0.07091 -0.06989 -0.01890 126 2PZ -0.12549 0.20180 0.02873 -0.00684 0.05848 127 3S 0.69516 -0.42764 -0.49250 0.01366 -0.20470 128 3PX -0.14527 0.58974 -0.15294 0.00255 -0.00976 129 3PY 1.37299 0.47728 0.29434 -0.28808 -0.14405 130 3PZ -0.45302 0.90093 0.04787 -0.03161 0.24744 131 4XX 0.01494 0.00164 -0.00573 -0.00480 0.00054 132 4YY -0.02627 -0.00809 0.01241 0.00498 0.00126 133 4ZZ 0.00596 0.01032 -0.00592 0.00218 0.00275 134 4XY 0.00264 -0.00241 -0.00662 0.00051 0.00135 135 4XZ 0.00094 0.01343 -0.00628 -0.00208 -0.01221 136 4YZ 0.00509 -0.00510 0.02348 -0.00169 -0.00199 137 17 H 1S 0.05916 0.00897 -0.03397 -0.01519 -0.03027 138 2S 0.65905 -0.47085 0.15203 -0.11687 -0.11293 139 18 H 1S 0.03643 -0.01803 -0.04192 -0.00550 0.02145 140 2S 0.53275 0.09854 0.07665 -0.09635 -0.19825 141 19 O 1S 0.00214 0.00067 -0.00131 0.01839 -0.04211 142 2S -0.00236 -0.01330 -0.02278 -0.05335 0.03818 143 2PX -0.01728 0.03933 0.03681 0.18589 -0.17937 144 2PY 0.00801 -0.02600 -0.03324 -0.08116 -0.01777 145 2PZ 0.03257 0.00828 -0.01285 0.15780 -0.16683 146 3S -0.00742 0.01953 0.09575 -0.17063 0.92181 147 3PX 0.01097 0.04496 0.00250 0.44732 -0.39736 148 3PY -0.01785 -0.03114 -0.03092 -0.21309 -0.29191 149 3PZ 0.04119 0.04895 -0.00681 0.41044 -0.27634 150 4XX 0.00245 -0.00765 -0.00359 -0.00469 -0.02430 151 4YY 0.00397 -0.00386 -0.00885 0.00901 0.00077 152 4ZZ -0.00188 0.00046 -0.01008 -0.00491 -0.01832 153 4XY -0.00587 -0.00003 -0.00149 -0.02044 -0.02167 154 4XZ 0.00772 -0.00505 -0.00142 -0.00122 0.01204 155 4YZ -0.00538 0.00457 0.00267 -0.01789 -0.01720 156 20 O 1S -0.00214 -0.00067 -0.00131 -0.01840 0.04211 157 2S 0.00236 0.01327 -0.02282 0.05336 -0.03818 158 2PX 0.01728 -0.03928 0.03689 -0.18589 0.17937 159 2PY 0.00797 -0.02595 0.03329 -0.08118 -0.01773 160 2PZ -0.03256 -0.00829 -0.01284 -0.15779 0.16682 161 3S 0.00736 -0.01940 0.09576 0.17067 -0.92178 162 3PX -0.01097 -0.04496 0.00259 -0.44733 0.39736 163 3PY -0.01791 -0.03110 0.03097 -0.21315 -0.29186 164 3PZ -0.04119 -0.04894 -0.00672 -0.41041 0.27638 165 4XX -0.00244 0.00765 -0.00360 0.00468 0.02430 166 4YY -0.00397 0.00385 -0.00886 -0.00902 -0.00078 167 4ZZ 0.00188 -0.00048 -0.01008 0.00492 0.01833 168 4XY -0.00587 -0.00003 0.00149 -0.02044 -0.02167 169 4XZ -0.00771 0.00505 -0.00143 0.00122 -0.01204 170 4YZ -0.00537 0.00456 -0.00267 -0.01789 -0.01720 171 21 C 1S -0.00001 0.00001 0.00678 0.00000 0.00000 172 2S 0.00003 -0.00002 -0.02251 0.00000 -0.00001 173 2PX -0.00003 -0.00001 -0.00888 0.00000 0.00002 174 2PY 0.09126 -0.07179 0.00006 -0.03524 0.31611 175 2PZ 0.00000 0.00001 0.02875 0.00001 -0.00002 176 3S 0.00004 -0.00009 -0.05187 0.00000 0.00003 177 3PX -0.00006 0.00006 0.03586 0.00001 -0.00001 178 3PY -0.07853 -0.09359 0.00010 -0.95931 -0.10076 179 3PZ 0.00001 0.00002 0.05968 0.00009 0.00003 180 4XX 0.00000 0.00000 -0.00469 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00334 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00191 0.00000 0.00000 183 4XY 0.00726 -0.00631 0.00000 -0.00644 0.01097 184 4XZ 0.00000 0.00000 0.00287 0.00000 0.00000 185 4YZ 0.00156 -0.00332 0.00000 -0.00987 0.01510 186 22 H 1S 0.00000 -0.00001 -0.01420 0.00000 0.00000 187 2S 0.00006 0.00001 0.04274 -0.00001 -0.00001 188 23 H 1S 0.00000 0.00002 0.00723 0.00000 -0.00001 189 2S -0.00004 0.00003 -0.06128 -0.00001 -0.00002 66 67 68 69 70 V V V V V Eigenvalues -- 0.43216 0.47398 0.47797 0.49140 0.50831 1 1 C 1S -0.09297 -0.00204 -0.03357 -0.00378 -0.00425 2 2S 0.03024 -0.05806 0.01639 0.06494 -0.33228 3 2PX 0.04081 -0.09815 0.16384 0.12707 -0.08380 4 2PY 0.15076 -0.04999 -0.22075 -0.24783 -0.03594 5 2PZ 0.11604 0.12623 0.11083 0.13661 -0.06437 6 3S 3.56252 0.19220 1.45035 -0.00106 0.36926 7 3PX 1.02286 0.08515 1.81200 -0.14194 0.06527 8 3PY 2.25637 -0.03479 -1.70901 0.36938 0.01910 9 3PZ 1.26244 -0.11660 1.45122 -0.15638 0.07976 10 4XX 0.00255 0.00695 -0.01396 0.01031 -0.00994 11 4YY -0.00687 -0.00880 0.02035 -0.02339 -0.04662 12 4ZZ 0.00742 -0.00206 0.00211 0.01747 -0.01513 13 4XY -0.00892 0.00696 -0.00318 -0.01909 0.00376 14 4XZ 0.00498 -0.00170 -0.00250 0.01944 -0.03193 15 4YZ -0.00824 0.00591 -0.00462 -0.01975 0.00081 16 2 C 1S 0.08006 0.00726 0.04116 -0.00014 -0.00065 17 2S -0.05678 -0.09495 0.01187 0.02357 -0.13252 18 2PX -0.11020 -0.04985 0.05355 -0.24900 0.09739 19 2PY -0.12926 -0.06163 -0.05962 -0.00812 -0.00593 20 2PZ -0.14486 -0.02262 0.19037 -0.19374 0.07373 21 3S -2.35129 0.00631 -2.13742 0.15012 -0.00512 22 3PX 0.28442 0.04128 1.64583 0.47731 -0.05943 23 3PY -1.87574 0.04020 -0.91896 -0.00695 -0.10349 24 3PZ -0.57149 0.19642 1.79557 0.34710 -0.17698 25 4XX 0.00039 -0.00233 0.02197 0.01143 -0.00869 26 4YY 0.00201 0.01229 -0.00826 -0.00915 -0.00644 27 4ZZ -0.00842 -0.02266 -0.01410 -0.01042 -0.00569 28 4XY -0.01700 0.01242 -0.00695 -0.02815 0.01018 29 4XZ -0.01030 -0.00884 0.01370 0.01366 -0.02766 30 4YZ -0.00523 -0.01338 -0.01281 -0.02801 0.00001 31 3 C 1S -0.08006 0.00718 -0.04117 -0.00014 -0.00067 32 2S 0.05680 -0.09493 -0.01162 0.02361 -0.13255 33 2PX 0.11027 -0.04993 -0.05362 -0.24899 0.09736 34 2PY -0.12926 0.06149 -0.05982 0.00806 0.00596 35 2PZ 0.14489 -0.02294 -0.19040 -0.19365 0.07365 36 3S 2.35119 0.01020 2.13752 0.14962 -0.00438 37 3PX -0.28407 0.03808 -1.64573 0.47776 -0.05992 38 3PY -1.87563 -0.04182 -0.91939 0.00717 0.10304 39 3PZ 0.57179 0.19283 -1.79570 0.34778 -0.17729 40 4XX -0.00039 -0.00237 -0.02195 0.01143 -0.00869 41 4YY -0.00202 0.01231 0.00824 -0.00913 -0.00645 42 4ZZ 0.00843 -0.02262 0.01415 -0.01044 -0.00570 43 4XY -0.01699 -0.01243 -0.00692 0.02816 -0.01019 44 4XZ 0.01030 -0.00887 -0.01367 0.01365 -0.02766 45 4YZ -0.00523 0.01335 -0.01283 0.02802 -0.00001 46 4 C 1S 0.09297 -0.00198 0.03358 -0.00378 -0.00423 47 2S -0.03029 -0.05808 -0.01623 0.06495 -0.33230 48 2PX -0.04082 -0.09849 -0.16354 0.12708 -0.08383 49 2PY 0.15076 0.04957 -0.22077 0.24795 0.03588 50 2PZ -0.11610 0.12605 -0.11101 0.13659 -0.06443 51 3S -3.56240 0.18954 -1.45092 -0.00090 0.36865 52 3PX -1.02320 0.08171 -1.81206 -0.14139 0.06478 53 3PY 2.25601 0.03138 -1.70983 -0.36870 -0.01936 54 3PZ -1.26271 -0.11937 -1.45089 -0.15598 0.07931 55 4XX -0.00255 0.00698 0.01395 0.01030 -0.00994 56 4YY 0.00685 -0.00884 -0.02035 -0.02337 -0.04663 57 4ZZ -0.00741 -0.00206 -0.00209 0.01747 -0.01514 58 4XY -0.00892 -0.00697 -0.00315 0.01910 -0.00375 59 4XZ -0.00498 -0.00169 0.00252 0.01943 -0.03192 60 4YZ -0.00824 -0.00592 -0.00459 0.01976 -0.00081 61 5 H 1S -0.04078 0.00358 -0.03609 -0.01154 -0.07767 62 2S 1.03638 -0.07799 0.42455 0.04202 -0.04255 63 6 H 1S 0.04078 0.00364 0.03607 -0.01154 -0.07764 64 2S -1.03641 -0.07878 -0.42439 0.04206 -0.04271 65 7 C 1S -0.00852 -0.00397 0.00860 0.00102 -0.02783 66 2S 0.00023 -0.21686 -0.06343 -0.08096 -0.01548 67 2PX 0.01231 0.05381 -0.10271 -0.19444 0.16425 68 2PY 0.01551 -0.31626 0.06990 0.02023 -0.20519 69 2PZ -0.02132 0.10345 -0.11335 0.10951 0.29646 70 3S 0.24238 0.06158 0.06701 0.02890 0.07293 71 3PX -0.06031 -0.04810 -0.10786 0.22598 -0.16292 72 3PY 0.09741 0.42505 0.15036 0.02391 0.19061 73 3PZ 0.03029 -0.22613 -0.09947 -0.13183 -0.32426 74 4XX 0.00107 0.00758 -0.00262 -0.00457 0.00940 75 4YY -0.00313 -0.07467 -0.00898 -0.00699 -0.01798 76 4ZZ 0.00219 0.02591 0.00880 -0.00177 -0.03214 77 4XY 0.00293 -0.00272 0.00244 -0.01435 0.02750 78 4XZ 0.00122 -0.02770 0.00473 -0.00534 -0.02621 79 4YZ 0.00143 -0.00263 -0.00128 -0.02036 -0.00775 80 8 H 1S -0.00191 -0.07817 0.02203 -0.08485 -0.19784 81 2S -0.07237 -0.02449 -0.02993 0.08759 -0.04188 82 9 C 1S 0.00851 -0.00400 -0.00859 0.00102 -0.02782 83 2S -0.00018 -0.21672 0.06385 -0.08100 -0.01553 84 2PX -0.01226 0.05406 0.10251 -0.19448 0.16425 85 2PY 0.01547 0.31641 0.06929 -0.02027 0.20525 86 2PZ 0.02132 0.10366 0.11310 0.10946 0.29638 87 3S -0.24238 0.06163 -0.06719 0.02906 0.07282 88 3PX 0.06021 -0.04786 0.10803 0.22599 -0.16295 89 3PY 0.09747 -0.42488 0.15116 -0.02401 -0.19048 90 3PZ -0.03028 -0.22583 0.09990 -0.13175 -0.32413 91 4XX -0.00107 0.00758 0.00259 -0.00457 0.00939 92 4YY 0.00314 -0.07466 0.00913 -0.00699 -0.01798 93 4ZZ -0.00220 0.02590 -0.00884 -0.00177 -0.03215 94 4XY 0.00292 0.00272 0.00245 0.01435 -0.02750 95 4XZ -0.00122 -0.02771 -0.00467 -0.00534 -0.02621 96 4YZ 0.00143 0.00265 -0.00129 0.02036 0.00775 97 10 H 1S 0.00192 -0.07824 -0.02186 -0.08485 -0.19783 98 2S 0.07233 -0.02437 0.03004 0.08763 -0.04190 99 11 H 1S -0.08373 0.07555 0.03341 -0.01004 -0.02089 100 2S 0.74068 0.00056 0.21713 -0.02504 -0.07769 101 12 H 1S 0.08373 0.07549 -0.03353 -0.01003 -0.02087 102 2S -0.74067 0.00018 -0.21713 -0.02506 -0.07779 103 13 C 1S 0.05781 -0.00519 0.00860 0.00041 0.00109 104 2S 0.02157 -0.06908 -0.00002 0.06024 0.00092 105 2PX -0.01437 -0.16202 -0.01018 0.07793 0.21392 106 2PY -0.02795 0.05329 0.18911 -0.29533 -0.02150 107 2PZ 0.08589 0.16438 -0.15375 0.04043 -0.00802 108 3S -1.82650 0.05278 -0.03549 -0.21174 0.08718 109 3PX 0.50920 0.23948 0.06406 -0.13885 -0.28030 110 3PY 0.40618 -0.04947 1.14342 0.30643 0.05975 111 3PZ 1.62422 -0.14343 -0.40059 -0.03659 -0.01694 112 4XX -0.01906 -0.00220 0.00426 -0.01283 0.00775 113 4YY -0.00216 -0.01653 0.00722 0.06120 0.00628 114 4ZZ 0.02745 -0.00827 -0.01039 -0.03537 -0.00315 115 4XY -0.00209 -0.02135 -0.00244 0.01224 0.02780 116 4XZ 0.01030 -0.02762 0.02009 -0.00821 0.04328 117 4YZ 0.00175 0.01510 0.00793 0.01221 -0.00196 118 14 H 1S -0.05311 -0.08384 0.07751 -0.02362 0.14627 119 2S -0.17285 -0.08908 -0.11359 0.07985 0.02160 120 15 H 1S -0.05921 0.13977 -0.06630 -0.02978 -0.17007 121 2S -0.28293 -0.06694 0.03730 0.04888 0.06074 122 16 C 1S -0.05781 -0.00520 -0.00860 0.00041 0.00109 123 2S -0.02159 -0.06905 0.00015 0.06023 0.00094 124 2PX 0.01440 -0.16203 0.01052 0.07793 0.21391 125 2PY -0.02800 -0.05282 0.18923 0.29523 0.02149 126 2PZ -0.08586 0.16469 0.15347 0.04027 -0.00803 127 3S 1.82654 0.05267 0.03545 -0.21157 0.08734 128 3PX -0.50894 0.23939 -0.06465 -0.13896 -0.28043 129 3PY 0.40590 0.05166 1.14337 -0.30680 -0.05943 130 3PZ -1.62435 -0.14251 0.40057 -0.03682 -0.01694 131 4XX 0.01907 -0.00219 -0.00424 -0.01283 0.00774 132 4YY 0.00215 -0.01656 -0.00720 0.06120 0.00629 133 4ZZ -0.02746 -0.00826 0.01039 -0.03538 -0.00313 134 4XY -0.00208 0.02134 -0.00250 -0.01223 -0.02779 135 4XZ -0.01028 -0.02767 -0.02005 -0.00820 0.04330 136 4YZ 0.00175 -0.01509 0.00796 -0.01224 0.00196 137 17 H 1S 0.05307 -0.08397 -0.07733 -0.02360 0.14630 138 2S 0.17288 -0.08883 0.11372 0.07987 0.02162 139 18 H 1S 0.05925 0.13990 0.06605 -0.02979 -0.17010 140 2S 0.28286 -0.06704 -0.03721 0.04891 0.06075 141 19 O 1S -0.00186 0.01081 0.00848 -0.00174 0.01451 142 2S 0.02441 0.05184 0.01334 -0.03066 -0.13482 143 2PX -0.04318 0.06608 0.01171 -0.02350 -0.00452 144 2PY 0.02800 -0.08558 0.04259 -0.07266 0.11358 145 2PZ 0.01782 0.04864 0.07964 0.00509 0.13818 146 3S 0.02138 -0.49433 -0.13177 0.07023 0.26423 147 3PX 0.00347 -0.04412 0.11392 -0.07299 -0.06760 148 3PY -0.01734 0.33907 -0.01486 0.01391 -0.01209 149 3PZ 0.00912 -0.00435 0.06747 0.07319 0.03810 150 4XX 0.00513 0.05359 0.01300 -0.00814 -0.01022 151 4YY 0.01150 -0.05524 0.01120 -0.01384 -0.02058 152 4ZZ 0.00653 0.04800 0.01695 -0.02073 -0.02284 153 4XY -0.00422 0.02185 0.00794 -0.01260 0.00404 154 4XZ 0.00977 -0.01919 0.01775 -0.01579 0.03916 155 4YZ -0.00900 0.02335 -0.00250 -0.00084 0.00754 156 20 O 1S 0.00186 0.01079 -0.00850 -0.00174 0.01451 157 2S -0.02440 0.05182 -0.01346 -0.03067 -0.13482 158 2PX 0.04321 0.06606 -0.01182 -0.02347 -0.00452 159 2PY 0.02800 0.08568 0.04245 0.07266 -0.11358 160 2PZ -0.01783 0.04844 -0.07979 0.00511 0.13821 161 3S -0.02139 -0.49403 0.13284 0.07026 0.26426 162 3PX -0.00345 -0.04438 -0.11385 -0.07298 -0.06761 163 3PY -0.01734 -0.33908 -0.01419 -0.01389 0.01208 164 3PZ -0.00914 -0.00444 -0.06745 0.07320 0.03809 165 4XX -0.00512 0.05356 -0.01311 -0.00814 -0.01022 166 4YY -0.01150 -0.05527 -0.01110 -0.01384 -0.02058 167 4ZZ -0.00653 0.04797 -0.01706 -0.02073 -0.02284 168 4XY -0.00423 -0.02183 0.00799 0.01260 -0.00404 169 4XZ -0.00976 -0.01922 -0.01772 -0.01579 0.03917 170 4YZ -0.00900 -0.02333 -0.00246 0.00083 -0.00754 171 21 C 1S 0.00000 0.01004 -0.00001 0.00756 -0.01609 172 2S 0.00000 -0.36575 0.00036 -0.00672 0.09797 173 2PX 0.00003 0.37671 -0.00038 -0.13866 -0.29038 174 2PY 0.10843 0.00003 -0.00496 0.00002 -0.00001 175 2PZ 0.00001 0.31867 -0.00034 0.05632 0.03595 176 3S 0.00005 0.91962 -0.00093 -0.07166 -0.12252 177 3PX -0.00009 -0.79805 0.00084 0.39772 0.43638 178 3PY -0.12640 -0.00019 -0.10561 -0.00001 -0.00002 179 3PZ 0.00004 -0.71017 0.00080 -0.12302 -0.34433 180 4XX 0.00000 -0.01089 0.00001 -0.02611 -0.03731 181 4YY 0.00000 0.03632 -0.00004 0.00515 0.00492 182 4ZZ -0.00001 -0.01434 0.00002 0.02865 0.01858 183 4XY 0.00484 0.00000 0.00375 0.00000 0.00000 184 4XZ 0.00000 -0.01529 0.00002 0.01364 -0.00821 185 4YZ 0.00822 0.00001 0.00878 0.00000 0.00000 186 22 H 1S 0.00002 0.05631 -0.00007 -0.11199 -0.15009 187 2S 0.00003 0.05050 -0.00005 -0.09424 -0.07489 188 23 H 1S -0.00002 0.03704 -0.00004 0.07920 0.08960 189 2S -0.00007 0.00411 -0.00002 0.07707 0.24454 71 72 73 74 75 V V V V V Eigenvalues -- 0.52317 0.54653 0.54787 0.54867 0.56891 1 1 C 1S -0.00606 -0.00087 0.00970 -0.00161 0.04595 2 2S -0.17989 0.02073 0.09693 0.19010 0.09133 3 2PX 0.01263 -0.01979 0.01789 -0.19929 -0.01982 4 2PY -0.18847 -0.05072 -0.00128 0.09637 -0.23834 5 2PZ 0.04500 0.03791 -0.16584 0.26799 0.07356 6 3S 0.37919 0.05684 -0.15434 -0.27861 -0.97571 7 3PX 0.09657 0.01578 -0.00247 0.05846 -0.66279 8 3PY 0.22966 0.14571 -0.03750 -0.19693 0.32635 9 3PZ -0.04111 0.00551 0.14544 -0.27090 -0.61403 10 4XX 0.01531 -0.00514 -0.00696 0.00157 -0.01362 11 4YY -0.04916 0.01492 0.01347 0.04497 0.06038 12 4ZZ 0.00329 -0.00250 0.02890 -0.01503 0.00265 13 4XY 0.00937 -0.00416 0.03014 -0.01828 -0.00517 14 4XZ -0.00370 0.00467 0.04123 -0.00954 0.03635 15 4YZ 0.00033 -0.00399 0.03194 0.00180 -0.00603 16 2 C 1S 0.00899 0.00573 -0.00060 0.00295 -0.01426 17 2S -0.00219 -0.04224 -0.05166 -0.00461 0.08406 18 2PX 0.10642 -0.08840 -0.06894 -0.10157 -0.31262 19 2PY 0.03799 -0.07525 -0.15433 -0.08897 -0.03788 20 2PZ -0.12388 -0.08034 -0.04275 0.04513 -0.10964 21 3S -0.34138 0.12861 0.16714 0.27594 1.12944 22 3PX -0.14068 0.16522 0.18585 0.04870 0.09999 23 3PY -0.32845 0.13216 0.27330 0.41133 0.75559 24 3PZ 0.35715 -0.01519 0.02013 -0.03803 -0.21576 25 4XX 0.01346 -0.00387 -0.02920 0.00060 -0.00194 26 4YY 0.01941 0.00488 0.05567 -0.00780 0.01822 27 4ZZ -0.02599 -0.00241 -0.03663 0.01725 0.00643 28 4XY -0.00180 0.00196 -0.00009 0.01284 -0.00477 29 4XZ -0.01480 0.00896 -0.00277 0.02602 0.04070 30 4YZ -0.03559 0.01210 0.01245 0.01926 0.02385 31 3 C 1S 0.00901 -0.00573 -0.00059 0.00295 0.01424 32 2S -0.00224 0.04216 -0.05168 -0.00451 -0.08409 33 2PX 0.10641 0.08832 -0.06896 -0.10175 0.31253 34 2PY -0.03796 -0.07502 0.15436 0.08899 -0.03793 35 2PZ -0.12385 0.08027 -0.04287 0.04516 0.10971 36 3S -0.34174 -0.12833 0.16713 0.27648 -1.12942 37 3PX -0.14033 -0.16506 0.18601 0.04876 -0.10009 38 3PY 0.32870 0.13169 -0.27341 -0.41176 0.75584 39 3PZ 0.35728 0.01524 0.02039 -0.03823 0.21544 40 4XX 0.01346 0.00384 -0.02920 0.00060 0.00197 41 4YY 0.01942 -0.00482 0.05567 -0.00779 -0.01826 42 4ZZ -0.02599 0.00237 -0.03664 0.01726 -0.00645 43 4XY 0.00180 0.00195 0.00008 -0.01282 -0.00479 44 4XZ -0.01481 -0.00895 -0.00276 0.02604 -0.04074 45 4YZ 0.03557 0.01209 -0.01248 -0.01927 0.02385 46 4 C 1S -0.00607 0.00088 0.00970 -0.00159 -0.04594 47 2S -0.17988 -0.02055 0.09693 0.19015 -0.09136 48 2PX 0.01261 0.01973 0.01791 -0.19934 0.01962 49 2PY 0.18851 -0.05074 0.00131 -0.09626 -0.23851 50 2PZ 0.04502 -0.03794 -0.16584 0.26807 -0.07346 51 3S 0.37968 -0.05711 -0.15440 -0.27918 0.97576 52 3PX 0.09697 -0.01576 -0.00241 0.05810 0.66295 53 3PY -0.22956 0.14581 0.03767 0.19674 0.32670 54 3PZ -0.04073 -0.00551 0.14545 -0.27130 0.61394 55 4XX 0.01531 0.00514 -0.00695 0.00155 0.01361 56 4YY -0.04916 -0.01489 0.01347 0.04500 -0.06036 57 4ZZ 0.00329 0.00253 0.02890 -0.01503 -0.00265 58 4XY -0.00936 -0.00419 -0.03014 0.01827 -0.00514 59 4XZ -0.00370 -0.00463 0.04124 -0.00953 -0.03635 60 4YZ -0.00032 -0.00402 -0.03193 -0.00181 -0.00600 61 5 H 1S -0.01072 0.01997 0.26224 -0.05688 0.16820 62 2S -0.04808 0.06542 -0.11993 0.01402 -0.20194 63 6 H 1S -0.01073 -0.01972 0.26227 -0.05681 -0.16827 64 2S -0.04791 -0.06554 -0.11994 0.01391 0.20200 65 7 C 1S -0.00943 -0.04597 -0.00656 -0.02133 0.01977 66 2S 0.01699 0.04457 -0.16613 0.00670 -0.08467 67 2PX 0.33505 -0.14732 -0.29027 0.00093 -0.43680 68 2PY -0.06254 0.18006 -0.13165 -0.18651 0.07033 69 2PZ -0.13089 0.03244 0.02828 0.07929 -0.05746 70 3S -0.14349 1.08405 0.00765 -0.13931 -0.12593 71 3PX -0.40218 0.68440 0.54045 0.14244 0.89800 72 3PY 0.19252 0.72463 0.37959 0.35601 -0.13513 73 3PZ 0.17635 0.27193 0.15197 -0.03085 0.07758 74 4XX -0.02496 0.00941 -0.00440 0.00145 0.01655 75 4YY 0.00108 -0.02171 -0.03085 -0.00934 -0.00732 76 4ZZ 0.00252 0.00998 0.01538 -0.00804 0.02193 77 4XY 0.02332 -0.01329 -0.04770 -0.00794 0.00655 78 4XZ -0.01118 -0.01145 -0.01521 -0.02019 0.02833 79 4YZ 0.02613 -0.01530 -0.00186 -0.00882 -0.00057 80 8 H 1S 0.09124 -0.08755 0.00264 -0.12369 0.04079 81 2S 0.08666 0.39161 0.31228 0.18591 0.03411 82 9 C 1S -0.00944 0.04596 -0.00660 -0.02134 -0.01978 83 2S 0.01704 -0.04472 -0.16620 0.00672 0.08445 84 2PX 0.33504 0.14706 -0.29043 0.00073 0.43674 85 2PY 0.06249 0.18028 0.13145 0.18643 0.07033 86 2PZ -0.13089 -0.03243 0.02824 0.07930 0.05738 87 3S -0.14342 -1.08415 0.00910 -0.13911 0.12632 88 3PX -0.40207 -0.68383 0.54120 0.14297 -0.89776 89 3PY -0.19266 0.72401 -0.38037 -0.35614 -0.13508 90 3PZ 0.17632 -0.27189 0.15250 -0.03082 -0.07750 91 4XX -0.02496 -0.00942 -0.00439 0.00147 -0.01654 92 4YY 0.00107 0.02167 -0.03088 -0.00935 0.00730 93 4ZZ 0.00253 -0.00996 0.01538 -0.00803 -0.02195 94 4XY -0.02333 -0.01324 0.04771 0.00794 0.00656 95 4XZ -0.01118 0.01142 -0.01523 -0.02019 -0.02835 96 4YZ -0.02613 -0.01531 0.00188 0.00883 -0.00053 97 10 H 1S 0.09121 0.08754 0.00255 -0.12373 -0.04101 98 2S 0.08669 -0.39122 0.31275 0.18602 -0.03405 99 11 H 1S 0.04057 -0.05740 0.26305 -0.01737 -0.11282 100 2S -0.13436 -0.00639 -0.08730 0.20362 -0.24336 101 12 H 1S 0.04057 0.05767 0.26302 -0.01744 0.11260 102 2S -0.13428 0.00639 -0.08733 0.20349 0.24331 103 13 C 1S 0.00315 0.00388 0.00067 0.00096 0.00265 104 2S -0.11647 -0.04278 -0.06196 0.09976 -0.11671 105 2PX 0.01448 0.10523 0.06451 -0.23215 0.04361 106 2PY -0.07438 0.07397 0.19294 -0.06782 -0.05801 107 2PZ 0.27272 0.11203 0.09853 -0.27080 0.16947 108 3S 0.15265 0.28487 -0.17595 -0.21758 0.56049 109 3PX 0.00039 0.04623 -0.11803 0.26120 -0.31145 110 3PY 0.04443 -0.15985 -0.25156 0.12001 -0.31019 111 3PZ -0.32955 -0.08417 -0.05969 0.35102 -0.42710 112 4XX 0.00286 -0.00994 0.02647 -0.03045 0.00338 113 4YY -0.00476 0.00934 -0.04680 0.02866 -0.00367 114 4ZZ -0.01540 0.00897 -0.00720 0.01713 0.00004 115 4XY -0.00627 -0.00236 0.02247 -0.01526 0.00000 116 4XZ -0.02150 0.00649 0.00206 -0.01421 0.01261 117 4YZ 0.00579 -0.00416 0.03313 0.01485 -0.00835 118 14 H 1S -0.00185 -0.01437 0.15763 -0.13213 0.08356 119 2S -0.01812 -0.15945 0.00891 0.10860 0.22205 120 15 H 1S 0.06274 -0.00685 0.06187 0.05800 -0.06038 121 2S -0.05189 0.04573 -0.01779 -0.02806 -0.01687 122 16 C 1S 0.00316 -0.00388 0.00068 0.00096 -0.00265 123 2S -0.11648 0.04275 -0.06198 0.09973 0.11665 124 2PX 0.01441 -0.10524 0.06461 -0.23193 -0.04359 125 2PY 0.07441 0.07383 -0.19305 0.06782 -0.05797 126 2PZ 0.27279 -0.11204 0.09857 -0.27077 -0.16935 127 3S 0.15262 -0.28507 -0.17560 -0.21729 -0.56037 128 3PX 0.00055 -0.04623 -0.11801 0.26093 0.31133 129 3PY -0.04465 -0.15970 0.25167 -0.11975 -0.31018 130 3PZ -0.32961 0.08424 -0.05982 0.35088 0.42702 131 4XX 0.00287 0.00995 0.02646 -0.03044 -0.00338 132 4YY -0.00477 -0.00937 -0.04680 0.02865 0.00367 133 4ZZ -0.01540 -0.00898 -0.00719 0.01713 -0.00004 134 4XY 0.00626 -0.00236 -0.02248 0.01526 0.00002 135 4XZ -0.02149 -0.00650 0.00210 -0.01424 -0.01262 136 4YZ -0.00579 -0.00422 -0.03311 -0.01485 -0.00833 137 17 H 1S -0.00184 0.01445 0.15767 -0.13213 -0.08360 138 2S -0.01815 0.15948 0.00868 0.10855 -0.22192 139 18 H 1S 0.06272 0.00698 0.06181 0.05804 0.06038 140 2S -0.05194 -0.04581 -0.01767 -0.02803 0.01691 141 19 O 1S -0.00213 -0.00737 0.00120 0.00435 0.00343 142 2S -0.13986 0.09613 -0.01281 -0.15657 -0.07787 143 2PX 0.10179 0.02720 -0.07684 0.02802 0.10067 144 2PY 0.15664 -0.21096 0.03975 0.11669 0.14942 145 2PZ -0.08793 0.05689 -0.03774 -0.04657 0.04620 146 3S 0.61704 -0.27734 0.07985 0.56885 0.54591 147 3PX 0.00951 -0.21854 0.05030 -0.00991 0.04148 148 3PY -0.19742 0.01602 -0.02191 -0.15445 -0.09893 149 3PZ -0.12205 -0.25864 0.06404 0.01263 -0.02105 150 4XX -0.04010 0.02056 -0.01282 -0.03974 0.00340 151 4YY 0.00212 -0.00016 0.02099 -0.00638 -0.01381 152 4ZZ -0.04401 0.01478 -0.01035 -0.04212 0.00358 153 4XY 0.00353 0.05391 -0.01832 -0.01257 -0.00365 154 4XZ 0.03596 -0.01610 -0.01298 0.02834 0.05646 155 4YZ -0.00380 0.05929 -0.02260 -0.01784 0.00426 156 20 O 1S -0.00214 0.00737 0.00119 0.00434 -0.00342 157 2S -0.13984 -0.09622 -0.01271 -0.15654 0.07778 158 2PX 0.10179 -0.02726 -0.07681 0.02804 -0.10069 159 2PY -0.15663 -0.21110 -0.03956 -0.11665 0.14947 160 2PZ -0.08790 -0.05692 -0.03764 -0.04652 -0.04627 161 3S 0.61695 0.27773 0.07963 0.56881 -0.54573 162 3PX 0.00951 0.21857 0.05004 -0.00997 -0.04142 163 3PY 0.19740 0.01617 0.02192 0.15445 -0.09886 164 3PZ -0.12211 0.25868 0.06374 0.01248 0.02114 165 4XX -0.04010 -0.02059 -0.01278 -0.03973 -0.00344 166 4YY 0.00212 0.00020 0.02100 -0.00638 0.01380 167 4ZZ -0.04400 -0.01483 -0.01034 -0.04212 -0.00361 168 4XY -0.00353 0.05394 0.01825 0.01256 -0.00364 169 4XZ 0.03596 0.01610 -0.01299 0.02835 -0.05647 170 4YZ 0.00378 0.05932 0.02253 0.01780 0.00427 171 21 C 1S -0.01514 -0.00001 -0.00360 -0.02240 0.00000 172 2S 0.14613 0.00014 0.13347 0.25162 0.00003 173 2PX -0.06756 -0.00016 -0.17553 -0.28136 -0.00007 174 2PY 0.00001 -0.85349 0.00043 0.00012 0.25762 175 2PZ -0.45843 -0.00013 -0.22612 -0.30842 -0.00011 176 3S -0.30172 -0.00022 -0.23242 -0.34922 -0.00006 177 3PX 0.11480 0.00047 0.63344 0.66131 0.00026 178 3PY 0.00001 1.46686 -0.00073 -0.00017 -0.53806 179 3PZ 0.94772 0.00048 0.72765 0.94686 0.00038 180 4XX 0.02772 0.00001 0.00797 0.01272 0.00000 181 4YY -0.03415 -0.00003 -0.02556 -0.01963 0.00000 182 4ZZ -0.03183 0.00001 0.00557 -0.02083 -0.00001 183 4XY 0.00000 -0.04313 0.00002 0.00000 0.03033 184 4XZ 0.00053 0.00002 0.03057 0.01649 0.00001 185 4YZ 0.00000 -0.05048 0.00003 0.00001 0.02434 186 22 H 1S 0.06056 -0.00006 -0.09365 -0.06897 -0.00005 187 2S 0.03876 -0.00013 -0.19589 -0.13679 -0.00007 188 23 H 1S -0.16535 -0.00011 -0.13042 -0.23001 -0.00009 189 2S -0.22761 -0.00017 -0.20037 -0.31353 -0.00011 76 77 78 79 80 V V V V V Eigenvalues -- 0.57935 0.60744 0.61335 0.61823 0.63631 1 1 C 1S 0.02295 0.01988 0.00851 0.02372 0.02650 2 2S -0.06306 -0.14437 0.12613 0.22318 -0.02179 3 2PX -0.22301 0.05293 -0.48225 -0.08621 0.26955 4 2PY 0.28148 0.11563 -0.06861 0.17264 -0.07865 5 2PZ -0.12524 -0.25515 0.26113 -0.06384 -0.15256 6 3S -0.04651 0.00728 -0.11454 -0.67911 -0.29973 7 3PX 0.19960 -0.31666 0.61751 -0.09330 -0.61321 8 3PY -0.30235 0.24845 0.23459 -0.19765 -0.08382 9 3PZ 0.02666 -0.02199 -0.09243 -0.11238 -0.09977 10 4XX -0.01057 0.00318 -0.01416 0.02514 0.02657 11 4YY 0.02669 -0.01807 0.00204 0.04660 0.01843 12 4ZZ 0.00416 0.00128 0.06270 -0.00916 -0.02956 13 4XY -0.01575 -0.00188 -0.02490 0.01467 -0.01088 14 4XZ 0.01698 0.01539 0.04333 0.03474 0.01491 15 4YZ -0.02142 -0.00097 0.02861 0.02742 0.00042 16 2 C 1S -0.04631 -0.03207 0.00298 -0.02862 0.00126 17 2S 0.00216 -0.03542 0.14756 0.06690 -0.05547 18 2PX 0.02280 0.01909 -0.15836 0.19084 0.12211 19 2PY 0.11243 0.11463 0.06958 -0.08343 0.01312 20 2PZ 0.00279 -0.12872 0.05832 -0.22805 -0.47152 21 3S -0.11918 -0.08024 -0.47134 0.23607 0.47030 22 3PX -0.30234 -0.45325 0.09804 -0.42856 -0.18795 23 3PY -0.07656 -0.24668 -0.41883 0.77725 0.26978 24 3PZ -0.12605 -0.32258 -0.05089 0.09696 0.60589 25 4XX 0.02317 0.01958 0.01652 -0.03104 -0.01821 26 4YY -0.03220 -0.03854 0.02955 0.03261 0.01888 27 4ZZ -0.04532 -0.03156 -0.02863 -0.01866 -0.00444 28 4XY 0.03577 0.02180 -0.02096 0.01416 0.02064 29 4XZ -0.06398 -0.05132 -0.02250 -0.00524 0.01099 30 4YZ -0.01037 -0.03621 0.02628 -0.01172 -0.01810 31 3 C 1S -0.04633 0.03202 0.00303 -0.02866 -0.00125 32 2S 0.00222 0.03525 0.14760 0.06689 0.05547 33 2PX 0.02254 -0.01854 -0.15844 0.19096 -0.12215 34 2PY -0.11246 0.11490 -0.06938 0.08322 0.01326 35 2PZ 0.00279 0.12835 0.05843 -0.22828 0.47157 36 3S -0.11839 0.08129 -0.47097 0.23588 -0.47032 37 3PX -0.30235 0.45245 0.09886 -0.42934 0.18794 38 3PY 0.07607 -0.24827 0.41823 -0.77687 0.26963 39 3PZ -0.12644 0.32263 -0.05019 0.09660 -0.60608 40 4XX 0.02317 -0.01965 0.01648 -0.03103 0.01819 41 4YY -0.03221 0.03853 0.02962 0.03256 -0.01885 42 4ZZ -0.04532 0.03159 -0.02857 -0.01869 0.00444 43 4XY -0.03577 0.02175 0.02099 -0.01420 0.02065 44 4XZ -0.06397 0.05134 -0.02241 -0.00531 -0.01099 45 4YZ 0.01035 -0.03615 -0.02635 0.01176 -0.01810 46 4 C 1S 0.02299 -0.01986 0.00849 0.02374 -0.02650 47 2S -0.06305 0.14434 0.12637 0.22298 0.02181 48 2PX -0.22306 -0.05222 -0.48233 -0.08608 -0.26956 49 2PY -0.28139 0.11532 0.06885 -0.17292 -0.07859 50 2PZ -0.12517 0.25450 0.26159 -0.06423 0.15256 51 3S -0.04722 -0.00799 -0.11467 -0.67914 0.29957 52 3PX 0.19902 0.31545 0.61799 -0.09388 0.61325 53 3PY 0.30211 0.24909 -0.23405 0.19730 -0.08387 54 3PZ 0.02610 0.02203 -0.09248 -0.11243 0.09985 55 4XX -0.01058 -0.00314 -0.01417 0.02516 -0.02656 56 4YY 0.02674 0.01811 0.00209 0.04655 -0.01844 57 4ZZ 0.00416 -0.00139 0.06270 -0.00915 0.02957 58 4XY 0.01574 -0.00195 0.02490 -0.01467 -0.01090 59 4XZ 0.01700 -0.01542 0.04332 0.03476 -0.01489 60 4YZ 0.02143 -0.00097 -0.02859 -0.02743 0.00041 61 5 H 1S 0.01107 0.04072 0.20320 0.23034 0.06947 62 2S 0.00030 -0.13985 0.08620 -0.12258 -0.16895 63 6 H 1S 0.01119 -0.04074 0.20318 0.23036 -0.06935 64 2S 0.00007 0.13954 0.08639 -0.12281 0.16895 65 7 C 1S -0.00533 -0.01846 0.01196 0.00899 0.01500 66 2S -0.34787 -0.22843 0.13603 0.21700 -0.14379 67 2PX -0.10721 -0.17650 0.12756 0.04008 0.01438 68 2PY 0.06047 0.33671 0.16221 -0.06954 -0.23755 69 2PZ -0.12501 -0.23652 -0.04745 0.12715 0.11717 70 3S 0.64566 0.66031 0.03141 -0.46210 0.68287 71 3PX 0.26494 0.53558 -0.14702 -0.14183 -0.17587 72 3PY -0.16181 -0.33479 -0.39358 0.20964 0.76950 73 3PZ 0.19566 0.51819 -0.00374 -0.06556 0.15663 74 4XX 0.01624 0.02775 0.02568 -0.00533 -0.05021 75 4YY -0.03594 -0.06438 0.03856 0.01190 0.04354 76 4ZZ -0.01961 0.00805 -0.02287 0.02908 -0.00402 77 4XY -0.01725 -0.00330 0.01257 0.01360 -0.00558 78 4XZ -0.01730 0.00244 0.01810 0.01522 0.00563 79 4YZ -0.04665 -0.00505 0.00041 0.05780 0.00840 80 8 H 1S -0.17112 -0.09509 0.00235 0.28340 0.20255 81 2S 0.04867 0.04668 -0.18005 -0.01042 0.24488 82 9 C 1S -0.00533 0.01845 0.01200 0.00896 -0.01499 83 2S -0.34791 0.22837 0.13639 0.21675 0.14394 84 2PX -0.10745 0.17620 0.12789 0.03997 -0.01433 85 2PY -0.06071 0.33708 -0.16155 0.06925 -0.23765 86 2PZ -0.12509 0.23674 -0.04704 0.12696 -0.11709 87 3S 0.64553 -0.66064 0.03034 -0.46114 -0.68302 88 3PX 0.26548 -0.53530 -0.14802 -0.14141 0.17574 89 3PY 0.16215 -0.33571 0.39280 -0.20956 0.76963 90 3PZ 0.19565 -0.51817 -0.00463 -0.06504 -0.15683 91 4XX 0.01626 -0.02778 0.02562 -0.00531 0.05021 92 4YY -0.03597 0.06432 0.03868 0.01182 -0.04351 93 4ZZ -0.01961 -0.00798 -0.02289 0.02910 0.00401 94 4XY 0.01724 -0.00328 -0.01258 -0.01359 -0.00559 95 4XZ -0.01729 -0.00246 0.01810 0.01522 -0.00562 96 4YZ 0.04666 -0.00512 -0.00044 -0.05779 0.00839 97 10 H 1S -0.17116 0.09535 0.00256 0.28333 -0.20246 98 2S 0.04863 -0.04637 -0.18007 -0.01033 -0.24497 99 11 H 1S -0.23793 0.16231 0.10875 0.05957 -0.02494 100 2S 0.00862 0.03286 -0.24790 0.31250 -0.05904 101 12 H 1S -0.23794 -0.16243 0.10846 0.05978 0.02506 102 2S 0.00845 -0.03210 -0.24801 0.31257 0.05898 103 13 C 1S 0.01476 -0.00271 0.00443 0.00859 0.02528 104 2S -0.12543 0.14552 -0.01687 0.01981 -0.23402 105 2PX 0.00944 -0.09603 0.16357 -0.06150 0.07828 106 2PY -0.24622 -0.04759 0.05469 -0.33675 0.31945 107 2PZ 0.33542 -0.38614 0.05302 -0.02663 -0.01538 108 3S 0.33029 -0.51263 0.01778 0.10319 1.00025 109 3PX 0.05090 0.20344 -0.29581 0.19832 -0.18681 110 3PY 0.35150 -0.01175 -0.17849 0.64564 -0.75634 111 3PZ -0.39520 1.03878 -0.28520 0.19636 -0.11140 112 4XX -0.00546 -0.01708 0.02317 -0.03486 -0.03156 113 4YY 0.01432 0.00231 -0.02675 0.06353 0.03132 114 4ZZ -0.00033 0.02031 0.00272 -0.00946 0.00900 115 4XY -0.01813 0.00334 0.01066 0.00904 -0.00515 116 4XZ -0.00126 0.00810 0.00996 0.01346 0.02602 117 4YZ -0.00832 -0.00055 0.00251 0.04209 -0.01761 118 14 H 1S -0.01268 -0.06825 0.15685 -0.00603 0.03314 119 2S -0.01765 -0.01864 0.09270 -0.12505 0.13493 120 15 H 1S 0.02458 -0.02262 0.06166 -0.03827 0.04350 121 2S 0.03054 -0.10401 0.06981 -0.06523 0.16974 122 16 C 1S 0.01475 0.00272 0.00444 0.00859 -0.02528 123 2S -0.12541 -0.14551 -0.01725 0.02007 0.23403 124 2PX 0.00933 0.09566 0.16373 -0.06146 -0.07817 125 2PY 0.24642 -0.04695 -0.05492 0.33692 0.31945 126 2PZ 0.33542 0.38611 0.05372 -0.02728 0.01523 127 3S 0.33037 0.51283 0.01916 0.10226 -1.00025 128 3PX 0.05092 -0.20263 -0.29610 0.19838 0.18654 129 3PY -0.35141 -0.01315 0.17879 -0.64576 -0.75632 130 3PZ -0.39521 -1.03820 -0.28728 0.19815 0.11162 131 4XX -0.00544 0.01701 0.02318 -0.03489 0.03158 132 4YY 0.01431 -0.00218 -0.02674 0.06351 -0.03133 133 4ZZ -0.00033 -0.02033 0.00269 -0.00941 -0.00900 134 4XY 0.01813 0.00334 -0.01066 -0.00903 -0.00517 135 4XZ -0.00126 -0.00806 0.00997 0.01346 -0.02599 136 4YZ 0.00832 -0.00061 -0.00250 -0.04211 -0.01763 137 17 H 1S -0.01262 0.06801 0.15700 -0.00614 -0.03306 138 2S -0.01750 0.01843 0.09281 -0.12523 -0.13486 139 18 H 1S 0.02452 0.02245 0.06171 -0.03828 -0.04346 140 2S 0.03051 0.10382 0.07012 -0.06543 -0.16982 141 19 O 1S 0.00312 -0.00518 0.00036 -0.00266 0.00252 142 2S -0.02574 0.02869 0.01996 0.06316 -0.05439 143 2PX -0.05922 0.07566 -0.00526 -0.03002 -0.01941 144 2PY -0.10322 0.09288 -0.03118 0.13869 -0.02634 145 2PZ -0.03145 0.05433 0.04679 0.04791 0.04089 146 3S -0.12446 0.39305 -0.09127 -0.00202 0.03972 147 3PX 0.10639 -0.16423 0.02283 -0.05347 0.02376 148 3PY 0.01758 -0.07620 -0.03014 -0.02714 -0.03785 149 3PZ 0.10300 -0.11045 0.00070 -0.02968 0.03687 150 4XX -0.03162 0.05000 -0.00147 0.03262 -0.03822 151 4YY -0.00102 -0.00501 0.00500 0.02291 -0.00362 152 4ZZ -0.00324 0.00952 0.00513 0.01440 -0.00613 153 4XY -0.01987 0.01737 -0.00224 0.02094 0.00114 154 4XZ -0.03225 0.05519 0.00749 0.01455 -0.01013 155 4YZ -0.00810 0.01178 0.00722 0.00976 0.00319 156 20 O 1S 0.00312 0.00518 0.00037 -0.00267 -0.00253 157 2S -0.02577 -0.02866 0.01990 0.06325 0.05443 158 2PX -0.05914 -0.07574 -0.00540 -0.03000 0.01939 159 2PY 0.10312 0.09270 0.03135 -0.13872 -0.02637 160 2PZ -0.03145 -0.05436 0.04671 0.04802 -0.04084 161 3S -0.12412 -0.39297 -0.09196 -0.00189 -0.03973 162 3PX 0.10639 0.16418 0.02315 -0.05364 -0.02378 163 3PY -0.01751 -0.07623 0.03002 0.02718 -0.03781 164 3PZ 0.10299 0.11049 0.00091 -0.02985 -0.03688 165 4XX -0.03160 -0.04997 -0.00156 0.03267 0.03823 166 4YY -0.00103 0.00504 0.00501 0.02292 0.00363 167 4ZZ -0.00324 -0.00952 0.00512 0.01443 0.00613 168 4XY 0.01986 0.01734 0.00227 -0.02096 0.00113 169 4XZ -0.03221 -0.05520 0.00739 0.01460 0.01014 170 4YZ 0.00810 0.01179 -0.00719 -0.00978 0.00319 171 21 C 1S 0.00672 -0.00001 0.00311 -0.00174 0.00000 172 2S -0.03541 0.00005 -0.00720 0.03274 0.00002 173 2PX -0.08770 -0.00008 0.02113 -0.02756 -0.00001 174 2PY -0.00007 -0.04603 -0.00005 0.00012 0.00713 175 2PZ -0.04554 0.00003 0.08452 0.12316 0.00004 176 3S -0.01864 0.00000 -0.07414 -0.07534 -0.00006 177 3PX 0.46554 0.00023 -0.14449 -0.05298 -0.00002 178 3PY 0.00018 0.09954 0.00010 -0.00028 -0.07581 179 3PZ 0.29344 0.00000 -0.34154 -0.52023 -0.00016 180 4XX 0.00060 0.00001 -0.01688 -0.00842 -0.00001 181 4YY -0.00666 -0.00002 0.01212 -0.01985 0.00000 182 4ZZ 0.00258 0.00001 0.01032 0.02786 0.00001 183 4XY -0.00001 0.02055 0.00002 -0.00001 -0.01142 184 4XZ 0.03119 0.00000 -0.01173 -0.03021 -0.00001 185 4YZ 0.00000 0.00656 0.00000 0.00001 0.00525 186 22 H 1S -0.08722 -0.00002 -0.00110 0.02246 0.00000 187 2S -0.20516 -0.00014 0.09486 0.00114 0.00003 188 23 H 1S -0.08735 -0.00002 0.10538 0.19900 0.00006 189 2S -0.05852 -0.00001 0.14871 0.19918 0.00006 81 82 83 84 85 V V V V V Eigenvalues -- 0.66309 0.67863 0.71283 0.72293 0.74094 1 1 C 1S 0.04388 0.04068 0.02180 -0.00066 0.02247 2 2S -0.18412 0.01601 0.19126 0.03952 -0.11317 3 2PX -0.42791 0.01926 0.02954 -0.14850 0.36932 4 2PY -0.24121 -0.19977 0.19012 0.00912 -0.10212 5 2PZ 0.16984 0.06715 -0.12729 0.11293 -0.23444 6 3S 0.68026 0.05598 0.49764 0.33059 0.35993 7 3PX 0.68472 -0.01984 0.17958 0.43487 -0.95776 8 3PY 0.61404 -0.00952 -0.28697 -0.08006 0.15926 9 3PZ -0.27664 -0.18085 0.44490 -0.17983 0.40896 10 4XX -0.01811 0.00021 0.01720 -0.00203 -0.00083 11 4YY 0.05569 0.03387 0.03658 0.00920 0.01784 12 4ZZ 0.00472 0.01634 0.01255 0.00319 -0.01675 13 4XY -0.00624 0.00961 -0.05107 -0.03838 -0.00900 14 4XZ 0.04063 0.04481 0.05958 0.00283 0.01291 15 4YZ -0.01271 0.00701 -0.03756 -0.01358 -0.00661 16 2 C 1S -0.01596 0.00039 -0.01539 0.00177 0.01016 17 2S 0.13199 0.19974 0.31506 -0.15349 0.06536 18 2PX -0.20699 -0.02793 -0.22059 0.27926 -0.33057 19 2PY 0.09176 0.21999 0.38878 0.10201 -0.03093 20 2PZ -0.16108 -0.02605 -0.03768 -0.57862 0.07890 21 3S -0.52205 -0.56572 -0.75148 0.51807 0.17585 22 3PX -0.05437 0.06070 0.79424 -0.18664 0.62061 23 3PY -0.31369 -0.59580 -0.95231 -0.28774 0.04435 24 3PZ 0.20163 0.12250 0.14150 1.37124 -0.13460 25 4XX 0.03423 0.01574 0.00043 0.00462 -0.00737 26 4YY -0.02155 0.01495 -0.02482 -0.04485 -0.00825 27 4ZZ -0.01795 -0.02117 0.01898 0.02189 0.03448 28 4XY 0.01044 -0.01117 -0.00612 0.01329 -0.01580 29 4XZ -0.03371 0.00780 -0.01103 0.00163 0.00904 30 4YZ 0.02063 -0.02493 0.01128 0.01103 0.00452 31 3 C 1S 0.01596 -0.00040 -0.01539 0.00176 -0.01016 32 2S -0.13194 -0.19973 0.31508 -0.15354 -0.06505 33 2PX 0.20705 0.02791 -0.22039 0.27947 0.33107 34 2PY 0.09176 0.22002 -0.38877 -0.10207 -0.03107 35 2PZ 0.16105 0.02598 -0.03753 -0.57866 -0.07819 36 3S 0.52185 0.56587 -0.75192 0.51780 -0.17643 37 3PX 0.05432 -0.06077 0.79429 -0.18666 -0.62166 38 3PY -0.31348 -0.59606 0.95244 0.28804 0.04452 39 3PZ -0.20153 -0.12247 0.14145 1.37140 0.13280 40 4XX -0.03422 -0.01575 0.00044 0.00463 0.00740 41 4YY 0.02155 -0.01496 -0.02482 -0.04487 0.00828 42 4ZZ 0.01794 0.02117 0.01897 0.02188 -0.03449 43 4XY 0.01044 -0.01118 0.00615 -0.01328 -0.01575 44 4XZ 0.03370 -0.00779 -0.01102 0.00163 -0.00900 45 4YZ 0.02063 -0.02493 -0.01127 -0.01102 0.00454 46 4 C 1S -0.04388 -0.04067 0.02179 -0.00066 -0.02251 47 2S 0.18408 -0.01596 0.19132 0.03953 0.11331 48 2PX 0.42781 -0.01923 0.02954 -0.14878 -0.36927 49 2PY -0.24112 -0.19985 -0.18997 -0.00903 -0.10187 50 2PZ -0.16975 -0.06717 -0.12715 0.11314 0.23474 51 3S -0.68018 -0.05625 0.49776 0.33080 -0.36096 52 3PX -0.68459 0.01974 0.18000 0.43571 0.95748 53 3PY 0.61385 -0.00943 0.28716 0.08005 0.15869 54 3PZ 0.27653 0.18077 0.44504 -0.17992 -0.40942 55 4XX 0.01809 -0.00021 0.01717 -0.00205 0.00081 56 4YY -0.05571 -0.03385 0.03662 0.00923 -0.01787 57 4ZZ -0.00470 -0.01634 0.01255 0.00319 0.01677 58 4XY -0.00622 0.00961 0.05107 0.03838 -0.00901 59 4XZ -0.04063 -0.04480 0.05956 0.00282 -0.01297 60 4YZ -0.01271 0.00700 0.03755 0.01357 -0.00664 61 5 H 1S 0.15105 0.17452 0.03548 -0.04072 0.03708 62 2S 0.04251 -0.24951 0.17660 0.10204 -0.11770 63 6 H 1S -0.15106 -0.17446 0.03551 -0.04069 -0.03736 64 2S -0.04245 0.24943 0.17676 0.10222 0.11776 65 7 C 1S -0.00160 0.01345 -0.00635 -0.01661 0.00627 66 2S 0.09426 -0.02705 0.16153 -0.11920 0.33762 67 2PX 0.29345 0.08911 -0.01225 -0.09396 0.31911 68 2PY 0.09449 -0.20689 -0.16809 0.02573 0.38107 69 2PZ -0.10987 0.05386 0.22052 0.06931 0.00958 70 3S -0.51525 0.34661 -0.49839 0.50480 -1.87001 71 3PX -0.68340 -0.25202 -0.15959 0.02803 -1.00515 72 3PY -0.32305 0.69182 0.37792 -0.19771 -1.04120 73 3PZ 0.05505 0.03148 -0.45957 0.00725 -0.60716 74 4XX 0.01615 -0.03512 -0.03097 -0.02274 0.01324 75 4YY -0.01973 0.03974 -0.00459 -0.01106 -0.05511 76 4ZZ -0.00312 0.00451 0.03594 0.00307 0.02736 77 4XY 0.00430 -0.00343 0.03107 -0.02836 0.01760 78 4XZ -0.00650 -0.00722 -0.00864 -0.00056 -0.00374 79 4YZ 0.00048 0.00722 -0.00738 -0.00892 0.00479 80 8 H 1S -0.02609 0.17400 -0.04814 -0.06168 0.07858 81 2S -0.06711 0.13580 -0.01429 -0.06300 -0.39554 82 9 C 1S 0.00159 -0.01345 -0.00636 -0.01662 -0.00627 83 2S -0.09431 0.02711 0.16154 -0.11921 -0.33761 84 2PX -0.29350 -0.08911 -0.01240 -0.09413 -0.31946 85 2PY 0.09445 -0.20687 0.16818 -0.02570 0.38111 86 2PZ 0.10986 -0.05376 0.22058 0.06938 -0.00958 87 3S 0.51554 -0.34672 -0.49824 0.50494 1.87014 88 3PX 0.68347 0.25197 -0.15927 0.02848 1.00565 89 3PY -0.32284 0.69172 -0.37797 0.19784 -1.04115 90 3PZ -0.05496 -0.03162 -0.45951 0.00718 0.60742 91 4XX -0.01614 0.03512 -0.03096 -0.02273 -0.01324 92 4YY 0.01973 -0.03974 -0.00459 -0.01106 0.05510 93 4ZZ 0.00311 -0.00450 0.03594 0.00306 -0.02734 94 4XY 0.00431 -0.00343 -0.03107 0.02836 0.01762 95 4XZ 0.00650 0.00723 -0.00862 -0.00055 0.00378 96 4YZ 0.00049 0.00722 0.00739 0.00892 0.00470 97 10 H 1S 0.02600 -0.17396 -0.04817 -0.06178 -0.07832 98 2S 0.06707 -0.13577 -0.01428 -0.06305 0.39530 99 11 H 1S 0.14272 -0.13515 -0.05764 -0.09197 0.02559 100 2S -0.00300 0.13465 -0.31159 -0.05814 -0.02094 101 12 H 1S -0.14274 0.13516 -0.05770 -0.09198 -0.02546 102 2S 0.00291 -0.13454 -0.31162 -0.05814 0.02084 103 13 C 1S 0.01275 -0.02763 -0.00405 -0.02146 0.00409 104 2S -0.06147 0.31582 0.10739 0.11660 -0.02067 105 2PX -0.07092 0.01410 0.09438 -0.04713 -0.06431 106 2PY 0.29713 -0.45360 0.08287 0.29160 -0.06692 107 2PZ -0.11988 -0.24320 0.14119 -0.10987 0.12090 108 3S 0.24955 -1.09492 -0.30093 -0.91081 -0.10554 109 3PX 0.11574 0.11596 -0.30600 0.18941 0.20491 110 3PY -0.62684 1.47158 -0.38950 -0.66666 0.24715 111 3PZ 0.33523 0.97861 -0.40929 0.37640 -0.37473 112 4XX -0.01801 0.00982 0.02296 0.03435 0.00569 113 4YY 0.02989 -0.03740 -0.01021 -0.01434 -0.00686 114 4ZZ -0.00502 0.02595 -0.00646 -0.04539 0.00194 115 4XY 0.00144 -0.00093 0.01800 0.02753 -0.00017 116 4XZ 0.00004 0.01834 0.01213 -0.00582 -0.00854 117 4YZ -0.00863 0.00203 -0.06661 -0.00366 0.00235 118 14 H 1S 0.02429 -0.14090 0.07617 0.01304 0.05516 119 2S 0.07962 -0.35714 0.19642 -0.08553 -0.07302 120 15 H 1S 0.02149 -0.19711 -0.07255 -0.18933 -0.00222 121 2S 0.05712 -0.36659 0.28893 0.09138 0.09172 122 16 C 1S -0.01275 0.02764 -0.00405 -0.02146 -0.00405 123 2S 0.06146 -0.31582 0.10740 0.11662 0.02068 124 2PX 0.07098 -0.01414 0.09415 -0.04720 0.06430 125 2PY 0.29712 -0.45349 -0.08285 -0.29163 -0.06662 126 2PZ 0.11986 0.24329 0.14121 -0.10987 -0.12052 127 3S -0.24955 1.09497 -0.30096 -0.91081 0.10652 128 3PX -0.11583 -0.11572 -0.30539 0.18956 -0.20501 129 3PY -0.62680 1.47123 0.38919 0.66668 0.24663 130 3PZ -0.33524 -0.97891 -0.40946 0.37640 0.37353 131 4XX 0.01801 -0.00982 0.02295 0.03434 -0.00570 132 4YY -0.02990 0.03741 -0.01019 -0.01433 0.00688 133 4ZZ 0.00502 -0.02596 -0.00647 -0.04538 -0.00188 134 4XY 0.00144 -0.00091 -0.01800 -0.02753 -0.00016 135 4XZ -0.00003 -0.01833 0.01212 -0.00582 0.00856 136 4YZ -0.00861 0.00199 0.06660 0.00364 0.00244 137 17 H 1S -0.02427 0.14082 0.07605 0.01292 -0.05499 138 2S -0.07956 0.35720 0.19628 -0.08557 0.07319 139 18 H 1S -0.02150 0.19719 -0.07250 -0.18921 0.00233 140 2S -0.05707 0.36649 0.28894 0.09132 -0.09133 141 19 O 1S 0.00051 0.00501 -0.00675 0.00640 0.00806 142 2S 0.03357 -0.00150 0.02278 0.00868 0.04019 143 2PX -0.05319 -0.09553 0.18942 -0.02537 -0.09274 144 2PY -0.02605 -0.10264 0.10302 -0.06966 -0.07013 145 2PZ 0.00895 0.10324 -0.08248 0.01075 0.05265 146 3S -0.25045 -0.25315 0.28638 -0.18813 -0.61529 147 3PX 0.04278 0.08567 -0.22128 0.10747 0.24808 148 3PY 0.05044 0.05916 -0.07820 0.06091 0.16549 149 3PZ 0.06209 -0.02944 -0.03330 0.01418 0.09699 150 4XX 0.00801 -0.02369 0.04357 0.00606 0.00326 151 4YY 0.00428 0.01189 0.00048 -0.00065 -0.00727 152 4ZZ 0.00240 -0.00408 -0.00701 0.00571 0.02204 153 4XY -0.00576 0.00622 0.00990 -0.00274 -0.02694 154 4XZ -0.01986 -0.01617 0.02284 -0.00369 -0.03068 155 4YZ -0.02323 0.00583 0.00950 -0.01711 -0.04015 156 20 O 1S -0.00051 -0.00501 -0.00676 0.00640 -0.00806 157 2S -0.03360 0.00152 0.02271 0.00865 -0.04026 158 2PX 0.05318 0.09551 0.18950 -0.02529 0.09258 159 2PY -0.02598 -0.10271 -0.10305 0.06962 -0.07018 160 2PZ -0.00894 -0.10321 -0.08253 0.01065 -0.05270 161 3S 0.25037 0.25319 0.28667 -0.18786 0.61521 162 3PX -0.04272 -0.08569 -0.22138 0.10735 -0.24791 163 3PY 0.05040 0.05919 0.07822 -0.06086 0.16546 164 3PZ -0.06206 0.02944 -0.03332 0.01418 -0.09693 165 4XX -0.00803 0.02370 0.04355 0.00606 -0.00330 166 4YY -0.00430 -0.01188 0.00046 -0.00066 0.00725 167 4ZZ -0.00240 0.00409 -0.00702 0.00569 -0.02206 168 4XY -0.00575 0.00622 -0.00989 0.00274 -0.02695 169 4XZ 0.01986 0.01618 0.02284 -0.00368 0.03065 170 4YZ -0.02322 0.00584 -0.00951 0.01710 -0.04016 171 21 C 1S 0.00000 0.00000 0.00782 -0.00062 -0.00001 172 2S -0.00001 0.00006 0.02791 0.03203 -0.00013 173 2PX 0.00000 -0.00004 0.14206 0.04271 0.00001 174 2PY 0.00691 -0.11717 -0.00004 -0.00002 -0.00317 175 2PZ 0.00000 0.00007 -0.19919 -0.00974 0.00000 176 3S 0.00003 -0.00010 -0.07490 -0.03200 0.00027 177 3PX 0.00001 0.00007 -0.55975 -0.11937 0.00012 178 3PY -0.02810 0.23170 0.00007 0.00003 -0.09581 179 3PZ 0.00005 -0.00013 0.30147 0.09418 0.00016 180 4XX 0.00000 0.00000 0.01673 0.00899 -0.00001 181 4YY 0.00001 0.00000 -0.00981 0.02204 -0.00003 182 4ZZ -0.00001 0.00000 -0.00294 -0.01697 0.00000 183 4XY -0.01310 -0.01827 -0.00001 -0.00001 -0.02575 184 4XZ 0.00001 0.00000 -0.03375 0.01118 0.00002 185 4YZ -0.00173 -0.01544 0.00000 -0.00001 -0.01047 186 22 H 1S -0.00002 0.00000 0.21830 -0.02973 -0.00009 187 2S 0.00000 -0.00002 0.28161 0.08686 -0.00010 188 23 H 1S -0.00004 -0.00001 0.08968 -0.09414 -0.00008 189 2S -0.00002 0.00008 -0.25216 0.00825 -0.00012 86 87 88 89 90 V V V V V Eigenvalues -- 0.75190 0.77536 0.79575 0.79877 0.81071 1 1 C 1S 0.02617 0.00436 0.01006 0.00283 0.00896 2 2S -0.18333 -0.00527 0.02154 0.10190 -0.01146 3 2PX 0.00067 -0.01306 0.15218 0.00869 0.07127 4 2PY 0.17733 0.09392 0.07415 0.41292 0.05470 5 2PZ -0.20923 -0.05869 -0.01443 -0.05199 0.00636 6 3S 0.63308 0.79550 -0.00562 -1.19746 0.04428 7 3PX 0.01966 0.23342 -0.20540 -0.73938 -0.09503 8 3PY -0.45052 -0.33686 -0.08872 -0.93609 -0.05488 9 3PZ 0.28763 0.28197 -0.06436 -0.46144 -0.08847 10 4XX 0.01613 0.00732 0.01225 0.02297 -0.00286 11 4YY 0.00611 0.01560 -0.00027 -0.05610 -0.00165 12 4ZZ -0.01695 -0.00734 -0.00271 0.02453 0.01068 13 4XY 0.00135 -0.03612 0.02547 -0.00655 0.01308 14 4XZ 0.03204 0.01443 0.02362 0.01563 0.01706 15 4YZ -0.01577 -0.05233 0.02053 -0.01722 0.01246 16 2 C 1S -0.00365 0.00521 -0.00442 -0.01244 -0.00370 17 2S -0.17608 0.08617 0.11675 0.14767 -0.00289 18 2PX -0.41654 -0.21914 0.10491 -0.33539 0.05444 19 2PY -0.22960 0.15285 0.07231 -0.01592 0.06697 20 2PZ -0.27847 -0.08740 -0.02439 0.12357 -0.05955 21 3S 0.19703 -0.49454 0.00112 0.06482 0.16003 22 3PX 0.69279 0.69070 -0.20511 0.06779 -0.08297 23 3PY 0.47357 -0.59493 0.02760 0.41772 -0.08690 24 3PZ 0.77537 0.49098 0.10546 -0.62913 0.13113 25 4XX -0.02388 0.01241 -0.01283 0.01375 0.00265 26 4YY -0.00046 -0.00932 0.02460 0.03471 0.00566 27 4ZZ -0.00085 -0.00541 -0.00010 -0.03136 -0.01209 28 4XY 0.03312 0.02532 -0.01055 0.02773 0.00226 29 4XZ -0.03610 0.00902 0.00064 0.01365 0.00640 30 4YZ 0.01606 0.00938 -0.00112 0.00120 -0.00265 31 3 C 1S -0.00366 0.00522 -0.00440 0.01244 -0.00369 32 2S -0.17621 0.08620 0.11661 -0.14784 -0.00304 33 2PX -0.41618 -0.21896 0.10510 0.33525 0.05449 34 2PY 0.22945 -0.15288 -0.07241 -0.01552 -0.06706 35 2PZ -0.27859 -0.08721 -0.02457 -0.12334 -0.05983 36 3S 0.19710 -0.49500 0.00089 -0.06457 0.16038 37 3PX 0.69190 0.69078 -0.20512 -0.06811 -0.08312 38 3PY -0.47342 0.59514 -0.02682 0.41689 0.08738 39 3PZ 0.77552 0.49053 0.10608 0.62788 0.13227 40 4XX -0.02386 0.01242 -0.01284 -0.01378 0.00265 41 4YY -0.00045 -0.00932 0.02459 -0.03468 0.00565 42 4ZZ -0.00091 -0.00542 -0.00009 0.03136 -0.01210 43 4XY -0.03317 -0.02528 0.01054 0.02774 -0.00229 44 4XZ -0.03610 0.00903 0.00062 -0.01366 0.00640 45 4YZ -0.01606 -0.00937 0.00111 0.00123 0.00262 46 4 C 1S 0.02613 0.00436 0.01006 -0.00283 0.00895 47 2S -0.18311 -0.00526 0.02148 -0.10201 -0.01143 48 2PX 0.00023 -0.01298 0.15213 -0.00881 0.07111 49 2PY -0.17760 -0.09366 -0.07394 0.41301 -0.05481 50 2PZ -0.20893 -0.05864 -0.01441 0.05193 0.00638 51 3S 0.63219 0.79569 -0.00449 1.19659 0.04472 52 3PX 0.02072 0.23351 -0.20465 0.73918 -0.09425 53 3PY 0.45090 0.33664 0.08806 -0.93627 0.05500 54 3PZ 0.28690 0.28225 -0.06395 0.46143 -0.08846 55 4XX 0.01614 0.00729 0.01225 -0.02296 -0.00284 56 4YY 0.00608 0.01566 -0.00025 0.05607 -0.00167 57 4ZZ -0.01693 -0.00736 -0.00271 -0.02453 0.01070 58 4XY -0.00136 0.03611 -0.02547 -0.00660 -0.01307 59 4XZ 0.03202 0.01441 0.02363 -0.01563 0.01707 60 4YZ 0.01577 0.05231 -0.02053 -0.01729 -0.01245 61 5 H 1S 0.18829 -0.11645 0.15091 -0.07355 0.09843 62 2S -0.12502 0.15298 -0.24637 -0.49977 -0.18186 63 6 H 1S 0.18822 -0.11640 0.15095 0.07371 0.09841 64 2S -0.12491 0.15317 -0.24598 0.49962 -0.18170 65 7 C 1S 0.00559 0.01482 0.00122 0.00874 -0.00525 66 2S -0.00625 -0.01729 0.27397 -0.08449 0.14426 67 2PX 0.28116 0.13347 0.14395 0.02135 0.03745 68 2PY 0.05738 -0.10271 0.08550 -0.32559 -0.01265 69 2PZ -0.11519 -0.16834 0.21068 -0.30753 0.05139 70 3S -0.21188 -0.44548 -0.11544 0.86616 -0.18048 71 3PX -0.33104 -0.19950 -0.32611 0.36689 -0.11960 72 3PY -0.05454 0.51315 -0.27691 1.44340 0.02884 73 3PZ -0.00425 0.29687 -0.38673 0.97817 -0.01450 74 4XX 0.00320 0.00245 -0.01606 -0.01517 0.01446 75 4YY 0.00796 -0.02457 0.04110 0.05818 0.01679 76 4ZZ -0.02584 0.03922 -0.00115 -0.00838 -0.02626 77 4XY 0.01245 0.03730 -0.04759 -0.00416 -0.00167 78 4XZ -0.03422 0.04485 0.02650 -0.01006 0.01017 79 4YZ -0.04436 0.01524 -0.05744 -0.00393 -0.01678 80 8 H 1S -0.17330 0.27526 -0.17705 -0.01100 -0.05890 81 2S 0.20535 0.17695 -0.06787 0.86378 0.13307 82 9 C 1S 0.00558 0.01482 0.00121 -0.00873 -0.00526 83 2S -0.00682 -0.01724 0.27400 0.08443 0.14417 84 2PX 0.28072 0.13337 0.14398 -0.02135 0.03754 85 2PY -0.05672 0.10272 -0.08567 -0.32554 0.01262 86 2PZ -0.11529 -0.16823 0.21079 0.30742 0.05117 87 3S -0.20869 -0.44538 -0.11589 -0.86621 -0.18016 88 3PX -0.32950 -0.19921 -0.32642 -0.36666 -0.11975 89 3PY 0.05250 -0.51313 0.27760 1.44323 -0.02897 90 3PZ -0.00302 0.29676 -0.38710 -0.97817 -0.01375 91 4XX 0.00318 0.00246 -0.01605 0.01522 0.01444 92 4YY 0.00807 -0.02457 0.04108 -0.05819 0.01679 93 4ZZ -0.02589 0.03922 -0.00116 0.00833 -0.02626 94 4XY -0.01243 -0.03729 0.04759 -0.00417 0.00167 95 4XZ -0.03422 0.04486 0.02650 0.01004 0.01017 96 4YZ 0.04436 -0.01522 0.05743 -0.00395 0.01676 97 10 H 1S -0.17341 0.27523 -0.17702 0.01099 -0.05886 98 2S 0.20619 0.17689 -0.06827 -0.86368 0.13338 99 11 H 1S -0.07055 -0.02055 0.08798 0.06260 0.03391 100 2S 0.19746 -0.22027 -0.03835 -0.13016 -0.09576 101 12 H 1S -0.07063 -0.02065 0.08794 -0.06263 0.03391 102 2S 0.19750 -0.22026 -0.03801 0.13058 -0.09550 103 13 C 1S -0.01430 -0.00144 0.01022 -0.00338 0.00160 104 2S -0.07861 -0.05343 0.08787 0.05457 0.13042 105 2PX 0.00136 0.01260 -0.00142 0.02169 0.23525 106 2PY 0.08153 0.14038 -0.03147 0.15117 0.02890 107 2PZ -0.19745 -0.00081 0.01144 -0.04070 -0.00165 108 3S -0.21587 -0.31074 -0.24821 0.06265 -0.33425 109 3PX 0.06569 -0.22189 0.12706 -0.26950 -0.25625 110 3PY -0.03218 -0.42745 -0.07858 -0.90893 -0.14316 111 3PZ 0.70967 0.01472 -0.13314 0.16236 -0.05177 112 4XX -0.00972 0.01234 0.01485 0.03257 -0.00054 113 4YY -0.00112 -0.03901 -0.00643 0.01825 0.00517 114 4ZZ -0.02406 0.00857 0.01124 -0.04478 0.01804 115 4XY -0.00158 0.01419 -0.05777 0.01105 -0.06493 116 4XZ -0.01091 -0.03286 -0.02158 0.05818 -0.03926 117 4YZ 0.06528 -0.02027 0.01703 -0.00414 0.01558 118 14 H 1S -0.13396 -0.00800 -0.02897 0.24512 -0.17433 119 2S -0.19866 0.24932 0.11665 0.14613 0.40871 120 15 H 1S -0.04962 0.00841 0.28227 -0.21566 0.26232 121 2S -0.31908 -0.06024 -0.05671 0.23108 -0.26236 122 16 C 1S -0.01431 -0.00145 0.01023 0.00337 0.00161 123 2S -0.07856 -0.05341 0.08785 -0.05472 0.13051 124 2PX 0.00164 0.01243 -0.00138 -0.02157 0.23556 125 2PY -0.08166 -0.14044 0.03163 0.15130 -0.02867 126 2PZ -0.19756 -0.00084 0.01152 0.04063 -0.00143 127 3S -0.21566 -0.31076 -0.24855 -0.06156 -0.33464 128 3PX 0.06478 -0.22121 0.12713 0.26928 -0.25728 129 3PY 0.03281 0.42756 0.07770 -0.90979 0.14201 130 3PZ 0.71013 0.01481 -0.13314 -0.16199 -0.05247 131 4XX -0.00972 0.01233 0.01485 -0.03260 -0.00051 132 4YY -0.00113 -0.03899 -0.00646 -0.01821 0.00514 133 4ZZ -0.02405 0.00855 0.01127 0.04476 0.01805 134 4XY 0.00159 -0.01420 0.05778 0.01104 0.06492 135 4XZ -0.01087 -0.03288 -0.02162 -0.05816 -0.03925 136 4YZ -0.06528 0.02028 -0.01702 -0.00415 -0.01556 137 17 H 1S -0.13400 -0.00814 -0.02910 -0.24526 -0.17433 138 2S -0.19837 0.24902 0.11661 -0.14624 0.40916 139 18 H 1S -0.04970 0.00848 0.28237 0.21542 0.26232 140 2S -0.31918 -0.06020 -0.05691 -0.23126 -0.26261 141 19 O 1S -0.00228 -0.00474 0.01091 0.00258 0.00368 142 2S 0.03333 -0.20394 -0.12853 0.00835 -0.03434 143 2PX 0.11613 -0.16475 -0.11467 -0.09440 0.05644 144 2PY -0.05494 0.07717 -0.16285 -0.01580 -0.03953 145 2PZ 0.04618 -0.10417 -0.05925 0.13501 -0.09408 146 3S 0.08690 0.47796 0.21405 0.13053 0.07247 147 3PX -0.14055 -0.04389 0.13159 0.04625 -0.14494 148 3PY 0.01072 -0.00146 0.14888 -0.08606 0.04989 149 3PZ -0.08612 0.10599 0.00519 -0.07982 0.17225 150 4XX 0.02038 -0.04572 0.02146 0.00028 -0.03051 151 4YY -0.00070 -0.05648 -0.09102 0.03295 -0.02240 152 4ZZ 0.01127 -0.08585 -0.03370 -0.01156 0.03292 153 4XY -0.01728 0.00915 -0.03643 0.03033 0.03029 154 4XZ 0.02290 -0.01173 0.05257 0.01331 0.01921 155 4YZ 0.00360 0.03768 -0.00777 0.00411 -0.03297 156 20 O 1S -0.00229 -0.00474 0.01091 -0.00258 0.00368 157 2S 0.03323 -0.20400 -0.12849 -0.00827 -0.03427 158 2PX 0.11627 -0.16466 -0.11466 0.09444 0.05638 159 2PY 0.05487 -0.07716 0.16281 -0.01584 0.03947 160 2PZ 0.04611 -0.10423 -0.05930 -0.13494 -0.09400 161 3S 0.08794 0.47814 0.21391 -0.13078 0.07252 162 3PX -0.14093 -0.04398 0.13158 -0.04625 -0.14499 163 3PY -0.01047 0.00148 -0.14891 -0.08606 -0.04980 164 3PZ -0.08624 0.10600 0.00524 0.07978 0.17223 165 4XX 0.02036 -0.04573 0.02147 -0.00031 -0.03049 166 4YY -0.00069 -0.05651 -0.09103 -0.03290 -0.02237 167 4ZZ 0.01122 -0.08586 -0.03368 0.01161 0.03293 168 4XY 0.01724 -0.00915 0.03645 0.03031 -0.03030 169 4XZ 0.02294 -0.01173 0.05256 -0.01334 0.01924 170 4YZ -0.00366 -0.03770 0.00779 0.00412 0.03298 171 21 C 1S 0.01847 -0.04870 -0.04323 0.00001 -0.00669 172 2S 0.14076 -0.18596 0.30347 -0.00007 0.08005 173 2PX -0.00284 -0.23804 0.30676 -0.00007 -0.52061 174 2PY -0.00001 0.00002 -0.00001 -0.03512 0.00006 175 2PZ -0.03256 0.29844 -0.13175 0.00002 0.54421 176 3S -0.29017 0.54543 -0.33293 0.00008 -0.08102 177 3PX -0.17798 1.11616 -0.90224 0.00010 0.97911 178 3PY -0.00007 -0.00006 0.00000 0.07327 -0.00014 179 3PZ -0.18596 -0.59065 0.07589 -0.00001 -1.15799 180 4XX -0.00501 -0.09614 -0.12721 0.00005 0.12258 181 4YY 0.04204 -0.04460 0.11340 -0.00002 0.02796 182 4ZZ 0.01958 0.04283 0.01557 -0.00002 -0.14223 183 4XY -0.00002 0.00000 0.00000 0.00191 0.00000 184 4XZ -0.01850 0.03493 -0.02841 0.00000 -0.01311 185 4YZ -0.00001 0.00001 -0.00001 -0.00208 -0.00002 186 22 H 1S 0.10121 -0.57524 -0.60237 0.00024 0.47705 187 2S 0.15669 -0.46899 1.17499 -0.00029 -1.23482 188 23 H 1S 0.17107 -0.08999 -0.07299 -0.00002 -0.56971 189 2S 0.10704 0.21423 -0.18113 0.00008 1.38328 91 92 93 94 95 V V V V V Eigenvalues -- 0.82847 0.84210 0.85443 0.86451 0.88061 1 1 C 1S 0.01250 0.00742 -0.02295 -0.00877 -0.01514 2 2S -0.12976 -0.05239 0.05664 0.18455 0.32583 3 2PX 0.04666 -0.08924 -0.20726 -0.12044 -0.21609 4 2PY -0.15777 -0.05243 -0.41086 0.00786 -0.21227 5 2PZ -0.15135 -0.08414 -0.50876 -0.14671 -0.31987 6 3S 0.51871 -0.45066 1.39790 -0.44339 -0.68970 7 3PX -0.14473 0.06101 1.00459 0.16117 0.50358 8 3PY 0.33232 0.38374 1.91109 0.43819 0.43532 9 3PZ 0.87785 0.24533 1.78117 0.55080 0.66143 10 4XX -0.01217 0.01699 -0.00078 0.01959 0.00477 11 4YY 0.01566 -0.02272 0.07392 0.00899 0.02090 12 4ZZ 0.00371 -0.00332 -0.02506 0.00448 0.02015 13 4XY 0.00721 -0.01074 -0.02290 -0.00055 -0.06035 14 4XZ 0.01640 0.01266 -0.02857 0.00402 -0.02713 15 4YZ 0.01601 0.04155 -0.02387 -0.00123 -0.04446 16 2 C 1S -0.00195 0.00721 -0.00749 -0.00085 0.00291 17 2S 0.10203 0.10684 0.08920 0.16352 0.10405 18 2PX -0.12937 -0.06490 -0.00979 -0.08900 0.07350 19 2PY 0.17577 -0.05015 -0.00850 0.09079 0.05746 20 2PZ 0.30205 0.03933 0.01406 0.21701 -0.02445 21 3S -1.31989 -0.35551 -0.73770 -0.80235 -0.42142 22 3PX 0.67158 -0.13433 0.15285 -0.31721 0.01950 23 3PY -0.65128 0.02277 -0.58089 -0.31024 -0.33056 24 3PZ -1.45817 -0.65566 -0.10353 -0.98673 -0.13580 25 4XX -0.02343 -0.03790 0.02421 -0.01859 -0.00874 26 4YY 0.02315 0.00521 -0.06657 0.02637 0.01667 27 4ZZ -0.02705 0.05429 0.03688 0.00014 -0.00778 28 4XY -0.02865 -0.01260 0.03636 -0.01204 0.01119 29 4XZ -0.02592 -0.01194 -0.00299 -0.00971 0.01888 30 4YZ -0.00489 -0.00139 0.02490 0.01340 0.01344 31 3 C 1S 0.00196 0.00720 0.00749 0.00083 0.00289 32 2S -0.10214 0.10685 -0.08912 -0.16349 0.10424 33 2PX 0.12919 -0.06500 0.00978 0.08900 0.07352 34 2PY 0.17535 0.05039 -0.00846 0.09112 -0.05726 35 2PZ -0.30212 0.03906 -0.01407 -0.21696 -0.02461 36 3S 1.31964 -0.35462 0.73754 0.80295 -0.42222 37 3PX -0.67052 -0.13446 -0.15278 0.31718 0.01987 38 3PY -0.64971 -0.02379 -0.58106 -0.31143 0.33024 39 3PZ 1.45875 -0.65450 0.10364 0.98681 -0.13518 40 4XX 0.02345 -0.03786 -0.02422 0.01863 -0.00870 41 4YY -0.02318 0.00517 0.06660 -0.02640 0.01661 42 4ZZ 0.02703 0.05430 -0.03688 -0.00012 -0.00775 43 4XY -0.02866 0.01255 0.03634 -0.01202 -0.01122 44 4XZ 0.02592 -0.01191 0.00299 0.00972 0.01889 45 4YZ -0.00490 0.00140 0.02488 0.01346 -0.01345 46 4 C 1S -0.01251 0.00742 0.02295 0.00879 -0.01514 47 2S 0.12984 -0.05233 -0.05660 -0.18442 0.32581 48 2PX -0.04678 -0.08929 0.20735 0.12073 -0.21631 49 2PY -0.15768 0.05217 -0.41076 0.00773 0.21221 50 2PZ 0.15124 -0.08412 0.50878 0.14710 -0.32005 51 3S -0.51794 -0.45125 -1.39795 0.44321 -0.68931 52 3PX 0.14535 0.06098 -1.00493 -0.16211 0.50443 53 3PY 0.33224 -0.38301 1.91071 0.43858 -0.43499 54 3PZ -0.87726 0.24470 -1.78138 -0.55180 0.66207 55 4XX 0.01216 0.01700 0.00080 -0.01958 0.00475 56 4YY -0.01565 -0.02275 -0.07392 -0.00895 0.02093 57 4ZZ -0.00369 -0.00331 0.02506 -0.00452 0.02015 58 4XY 0.00728 0.01077 -0.02289 -0.00062 0.06037 59 4XZ -0.01642 0.01266 0.02858 -0.00400 -0.02716 60 4YZ 0.01608 -0.04151 -0.02384 -0.00127 0.04448 61 5 H 1S 0.02183 0.18746 -0.33066 -0.12646 -0.30967 62 2S 0.21031 0.14437 1.68736 0.54971 1.02864 63 6 H 1S -0.02214 0.18742 0.33068 0.12668 -0.30977 64 2S -0.20960 0.14406 -1.68736 -0.55071 1.02913 65 7 C 1S 0.00555 0.01307 -0.00609 0.01816 -0.01109 66 2S -0.01074 -0.08961 0.07051 -0.16377 0.50882 67 2PX -0.16018 0.04947 -0.02515 0.00045 -0.05708 68 2PY -0.21290 0.00316 -0.25666 0.16923 -0.25841 69 2PZ 0.22357 0.06618 -0.29154 0.28224 -0.26222 70 3S 0.49645 0.22674 0.51306 -0.15124 -1.11525 71 3PX 0.46920 -0.01253 0.26968 -0.03934 0.20848 72 3PY 0.67157 -0.03889 1.14499 -0.74906 0.63947 73 3PZ -0.70247 -0.11065 1.05194 -0.96401 0.66041 74 4XX 0.00817 0.04416 0.01360 -0.03290 0.03619 75 4YY 0.03559 -0.02122 0.04282 -0.02816 0.02240 76 4ZZ -0.02528 0.01326 -0.01393 0.03294 0.01206 77 4XY 0.00254 -0.00435 -0.00559 0.00749 -0.06120 78 4XZ -0.00363 0.06527 -0.00795 0.00121 -0.00482 79 4YZ -0.01168 0.03943 -0.01751 0.02243 -0.06394 80 8 H 1S -0.08086 0.10604 -0.17417 0.29642 -0.25879 81 2S -0.10134 -0.29796 1.03431 -1.00996 1.13640 82 9 C 1S -0.00555 0.01307 0.00609 -0.01816 -0.01110 83 2S 0.01055 -0.08953 -0.07036 0.16393 0.50881 84 2PX 0.16009 0.04958 0.02523 -0.00039 -0.05710 85 2PY -0.21291 -0.00313 -0.25658 0.16925 0.25839 86 2PZ -0.22363 0.06588 0.29153 -0.28241 -0.26212 87 3S -0.49654 0.22649 -0.51342 0.15076 -1.11496 88 3PX -0.46907 -0.01277 -0.26981 0.03932 0.20853 89 3PY 0.67145 0.03871 1.14466 -0.74906 -0.63945 90 3PZ 0.70239 -0.10979 -1.05204 0.96435 0.66024 91 4XX -0.00822 0.04417 -0.01359 0.03291 0.03619 92 4YY -0.03562 -0.02123 -0.04281 0.02818 0.02243 93 4ZZ 0.02531 0.01328 0.01394 -0.03297 0.01204 94 4XY 0.00248 0.00437 -0.00558 0.00750 0.06120 95 4XZ 0.00360 0.06527 0.00796 -0.00125 -0.00483 96 4YZ -0.01167 -0.03942 -0.01747 0.02245 0.06393 97 10 H 1S 0.08098 0.10598 0.17412 -0.29656 -0.25874 98 2S 0.10131 -0.29737 -1.03406 1.01041 1.13623 99 11 H 1S -0.12853 -0.00664 0.09360 -0.03802 0.09057 100 2S 0.41128 0.07237 -0.04022 0.16166 -0.21876 101 12 H 1S 0.12861 -0.00640 -0.09358 0.03779 0.09077 102 2S -0.41211 0.07171 0.04036 -0.16068 -0.21934 103 13 C 1S -0.00422 -0.02741 -0.01106 0.00279 0.00149 104 2S 0.03651 0.15841 0.09062 -0.01919 -0.21349 105 2PX -0.44438 0.14801 0.10356 0.52779 0.14526 106 2PY 0.27029 0.00859 -0.08190 0.16905 -0.08275 107 2PZ -0.19325 -0.03855 0.05201 -0.28772 -0.07697 108 3S -0.28385 0.53372 -0.55458 -0.23748 0.68670 109 3PX 1.76176 -0.16779 -0.19823 -1.46042 -0.23117 110 3PY -1.12578 0.41163 0.23534 -0.90697 0.27260 111 3PZ 1.14756 0.00323 -0.22338 1.26020 0.15500 112 4XX -0.01209 -0.05664 -0.00740 -0.00067 -0.03147 113 4YY 0.02296 0.07265 -0.00056 0.01253 -0.01315 114 4ZZ -0.01968 0.00383 -0.00270 -0.01611 0.02266 115 4XY 0.00130 -0.00800 -0.00340 -0.01741 -0.00913 116 4XZ -0.03415 0.05672 -0.02078 -0.05666 0.00047 117 4YZ 0.00514 -0.03144 0.00385 0.00880 0.02760 118 14 H 1S -0.04812 -0.26726 -0.07574 -0.13720 -0.10344 119 2S -0.75564 -0.00811 0.29968 0.95984 0.01322 120 15 H 1S -0.04177 -0.34977 0.07771 0.18900 0.05117 121 2S 0.37846 0.12309 -0.04868 -1.11122 -0.40991 122 16 C 1S 0.00423 -0.02741 0.01106 -0.00277 0.00149 123 2S -0.03672 0.15836 -0.09053 0.01930 -0.21353 124 2PX 0.44412 0.14801 -0.10360 -0.52813 0.14481 125 2PY 0.27026 -0.00843 -0.08190 0.16916 0.08286 126 2PZ 0.19328 -0.03833 -0.05199 0.28769 -0.07686 127 3S 0.28396 0.53426 0.55441 0.23671 0.68688 128 3PX -1.76147 -0.16825 0.19833 1.46093 -0.23012 129 3PY -1.12557 -0.41228 0.23536 -0.90724 -0.27320 130 3PZ -1.14768 0.00217 0.22336 -1.25971 0.15456 131 4XX 0.01211 -0.05665 0.00739 0.00071 -0.03145 132 4YY -0.02303 0.07265 0.00058 -0.01251 -0.01317 133 4ZZ 0.01968 0.00385 0.00271 0.01608 0.02265 134 4XY 0.00127 0.00801 -0.00340 -0.01746 0.00911 135 4XZ 0.03416 0.05677 0.02079 0.05665 0.00050 136 4YZ 0.00517 0.03143 0.00385 0.00883 -0.02760 137 17 H 1S 0.04828 -0.26715 0.07576 0.13756 -0.10319 138 2S 0.75541 -0.00794 -0.29973 -0.96011 0.01224 139 18 H 1S 0.04177 -0.34992 -0.07776 -0.18912 0.05094 140 2S -0.37835 0.12338 0.04882 1.11168 -0.40922 141 19 O 1S 0.00235 0.00789 -0.00258 0.00554 0.01245 142 2S -0.06271 -0.25677 -0.07327 0.04128 0.02686 143 2PX 0.06075 -0.11462 0.02358 -0.03453 -0.04237 144 2PY -0.04001 -0.16502 -0.01476 -0.06039 -0.12144 145 2PZ -0.06619 -0.17192 -0.01514 0.05713 0.02552 146 3S 0.00319 0.07241 0.34709 -0.21158 -0.26348 147 3PX 0.04185 0.21803 -0.09164 0.12895 0.10917 148 3PY 0.00210 0.33389 -0.07961 0.14755 0.35100 149 3PZ -0.01083 0.08121 0.06614 -0.10995 -0.06768 150 4XX -0.02109 -0.09697 -0.02556 -0.00551 0.02675 151 4YY -0.00187 -0.08518 -0.00194 0.01519 -0.03009 152 4ZZ -0.02920 -0.06050 -0.03117 0.02675 0.02922 153 4XY 0.00178 0.04625 0.02086 -0.02518 -0.00423 154 4XZ -0.01735 -0.02516 -0.00442 0.02156 0.01475 155 4YZ 0.00596 0.01658 0.00429 0.00000 -0.01254 156 20 O 1S -0.00237 0.00789 0.00258 -0.00554 0.01245 157 2S 0.06284 -0.25676 0.07321 -0.04117 0.02687 158 2PX -0.06071 -0.11465 -0.02357 0.03453 -0.04241 159 2PY -0.04026 0.16494 -0.01467 -0.06050 0.12142 160 2PZ 0.06630 -0.17192 0.01510 -0.05704 0.02555 161 3S -0.00303 0.07250 -0.34703 0.21155 -0.26355 162 3PX -0.04198 0.21800 0.09158 -0.12902 0.10918 163 3PY 0.00249 -0.33379 -0.07977 0.14771 -0.35095 164 3PZ 0.01072 0.08136 -0.06611 0.10989 -0.06772 165 4XX 0.02116 -0.09697 0.02555 0.00555 0.02676 166 4YY 0.00194 -0.08518 0.00190 -0.01517 -0.03010 167 4ZZ 0.02917 -0.06049 0.03116 -0.02670 0.02921 168 4XY 0.00182 -0.04626 0.02085 -0.02517 0.00423 169 4XZ 0.01733 -0.02515 0.00443 -0.02153 0.01474 170 4YZ 0.00593 -0.01657 0.00430 0.00001 0.01255 171 21 C 1S 0.00000 -0.03048 0.00000 0.00000 0.01446 172 2S 0.00011 -0.59696 -0.00008 0.00012 -0.09434 173 2PX 0.00012 0.17549 -0.00007 -0.00009 -0.01064 174 2PY -0.01728 -0.00002 0.01735 0.05022 0.00003 175 2PZ -0.00007 -0.18822 0.00002 0.00011 -0.08005 176 3S -0.00033 1.37951 0.00022 -0.00026 0.36080 177 3PX 0.00004 -0.66895 0.00012 0.00029 -0.14470 178 3PY 0.02806 0.00007 -0.07675 -0.08531 -0.00011 179 3PZ 0.00029 0.38120 -0.00015 -0.00023 -0.06933 180 4XX -0.00005 0.03393 0.00000 -0.00001 0.00607 181 4YY -0.00003 -0.03074 0.00001 0.00001 0.02721 182 4ZZ 0.00008 -0.08758 -0.00001 0.00000 -0.00013 183 4XY 0.00196 0.00000 -0.00514 -0.02282 -0.00002 184 4XZ 0.00002 0.00033 -0.00001 0.00000 -0.04136 185 4YZ -0.01319 -0.00001 0.00650 -0.01569 0.00000 186 22 H 1S -0.00024 0.03573 0.00005 -0.00002 0.07715 187 2S 0.00036 -0.04217 -0.00019 -0.00013 -0.07128 188 23 H 1S 0.00022 -0.26632 -0.00001 -0.00002 0.15205 189 2S -0.00035 -0.39458 0.00008 0.00026 -0.15719 96 97 98 99 100 V V V V V Eigenvalues -- 0.88445 0.88520 0.88709 0.89806 0.91385 1 1 C 1S -0.01247 -0.00099 -0.00704 -0.00840 -0.00500 2 2S -0.09911 0.10391 0.11902 0.22263 -0.10248 3 2PX -0.21772 0.18906 -0.33468 -0.08960 0.06204 4 2PY -0.10820 -0.10782 0.16572 -0.19097 0.06362 5 2PZ -0.25473 0.20612 -0.27883 -0.25476 -0.00492 6 3S 0.09346 -1.06474 -0.04533 -0.90069 0.46158 7 3PX 0.56656 -1.30820 1.38466 0.31197 0.05057 8 3PY 0.28899 0.61620 -1.08407 0.73555 -0.14742 9 3PZ 0.62112 -1.24091 1.13783 0.67328 0.08960 10 4XX -0.00102 -0.02075 0.02333 0.04777 0.01913 11 4YY -0.02544 0.02171 -0.01027 -0.00917 -0.01483 12 4ZZ 0.02230 -0.02110 0.01911 -0.00777 -0.02186 13 4XY -0.03485 -0.00753 -0.03028 -0.00218 0.02179 14 4XZ -0.02836 -0.03797 0.00102 -0.00087 0.00504 15 4YZ -0.03860 -0.00329 -0.02883 0.00364 -0.01500 16 2 C 1S 0.00179 -0.02138 -0.02360 0.01639 0.00614 17 2S -0.16910 0.37575 0.21028 -0.23060 -0.11124 18 2PX -0.05331 0.12840 -0.11754 -0.05368 0.01985 19 2PY 0.20058 -0.62028 -0.14193 0.23602 0.26354 20 2PZ -0.04182 0.12068 -0.21384 0.06375 -0.02681 21 3S -0.05876 0.01028 -1.22507 0.36651 0.31434 22 3PX 0.16675 -0.88382 0.94882 -0.23004 0.03666 23 3PY -0.68729 1.87190 0.13577 -0.79216 -0.44612 24 3PZ 0.04548 -0.93865 1.13542 -0.41087 0.33620 25 4XX -0.01961 0.06473 0.01693 -0.05982 -0.03332 26 4YY 0.00814 -0.07717 -0.04749 0.01932 0.04421 27 4ZZ -0.02830 0.06084 0.02154 0.01070 -0.02962 28 4XY 0.00769 -0.03114 0.04842 -0.01337 0.00576 29 4XZ -0.02253 0.02829 -0.00815 -0.03226 -0.00732 30 4YZ 0.03209 -0.05462 0.02210 -0.00045 0.01768 31 3 C 1S 0.00233 0.02134 0.02360 0.01638 0.00616 32 2S -0.17890 -0.37111 -0.21047 -0.23058 -0.11140 33 2PX -0.05679 -0.12691 0.11764 -0.05372 0.02009 34 2PY -0.21682 -0.61483 -0.14223 -0.23600 -0.26375 35 2PZ -0.04542 -0.11939 0.21378 0.06388 -0.02674 36 3S -0.06069 -0.00891 1.22487 0.36636 0.31511 37 3PX 0.19181 0.87900 -0.94884 -0.23010 0.03598 38 3PY 0.73690 1.85367 0.13656 0.79208 0.44669 39 3PZ 0.07217 0.93646 -1.13557 -0.41153 0.33576 40 4XX -0.02129 -0.06418 -0.01699 -0.05983 -0.03333 41 4YY 0.01009 0.07688 0.04754 0.01930 0.04421 42 4ZZ -0.02988 -0.06002 -0.02159 0.01072 -0.02960 43 4XY -0.00859 -0.03095 0.04839 0.01337 -0.00581 44 4XZ -0.02329 -0.02767 0.00812 -0.03227 -0.00728 45 4YZ -0.03357 -0.05378 0.02203 0.00047 -0.01770 46 4 C 1S -0.01243 0.00132 0.00701 -0.00839 -0.00500 47 2S -0.10201 -0.10106 -0.11908 0.22251 -0.10237 48 2PX -0.22305 -0.18328 0.33421 -0.08951 0.06202 49 2PY 0.10505 -0.11060 0.16606 0.19094 -0.06339 50 2PZ -0.26036 -0.19934 0.27828 -0.25474 -0.00497 51 3S 0.12283 1.06149 0.04504 -0.90045 0.46168 52 3PX 0.60300 1.29280 -1.38346 0.31152 0.05054 53 3PY -0.27080 0.62369 -1.08508 -0.73561 0.14619 54 3PZ 0.65520 1.22419 -1.13655 0.67316 0.08962 55 4XX -0.00048 0.02078 -0.02333 0.04777 0.01914 56 4YY -0.02601 -0.02102 0.01022 -0.00917 -0.01480 57 4ZZ 0.02287 0.02051 -0.01905 -0.00778 -0.02188 58 4XY 0.03468 -0.00841 -0.03020 0.00218 -0.02179 59 4XZ -0.02735 0.03871 -0.00107 -0.00086 0.00502 60 4YZ 0.03853 -0.00429 -0.02877 -0.00364 0.01499 61 5 H 1S -0.17018 0.02319 -0.15806 0.01101 0.02042 62 2S 0.71814 -0.48229 0.73643 0.78944 -0.07441 63 6 H 1S -0.17078 -0.01870 0.15765 0.01105 0.02030 64 2S 0.73121 0.46348 -0.73495 0.78913 -0.07391 65 7 C 1S 0.00227 0.00499 0.00751 0.00499 0.00012 66 2S -0.38495 0.08786 -0.25021 -0.04358 -0.02176 67 2PX -0.07979 -0.03072 -0.00794 0.06991 0.09928 68 2PY 0.17557 -0.06875 0.09113 0.09680 0.06929 69 2PZ 0.28389 0.01898 0.37534 -0.00122 0.07430 70 3S 0.94523 -0.41763 0.66197 0.07883 0.08808 71 3PX 0.03120 0.06337 0.00010 -0.17654 -0.23621 72 3PY -0.45725 -0.17555 -0.25453 -0.22495 -0.08135 73 3PZ -0.50669 -0.11631 -1.04771 -0.11507 -0.15167 74 4XX -0.02970 0.00498 -0.03131 -0.00712 -0.01459 75 4YY -0.01570 0.00231 -0.01786 0.01743 0.00753 76 4ZZ -0.01388 -0.00079 0.01029 -0.02249 0.00087 77 4XY 0.04667 -0.00671 0.00209 0.00815 0.01544 78 4XZ 0.02039 -0.00530 0.01022 -0.02419 0.03471 79 4YZ 0.06436 0.00405 0.02109 -0.02715 -0.00866 80 8 H 1S 0.24832 -0.01215 0.27871 -0.07540 -0.00255 81 2S -0.92025 -0.03064 -0.95958 -0.06866 -0.14610 82 9 C 1S 0.00213 -0.00505 -0.00752 0.00499 0.00011 83 2S -0.38748 -0.07760 0.24999 -0.04358 -0.02164 84 2PX -0.07902 0.03278 0.00772 0.06985 0.09930 85 2PY -0.17725 -0.06395 0.09101 -0.09666 -0.06934 86 2PZ 0.28387 -0.02663 -0.37510 -0.00123 0.07427 87 3S 0.95742 0.39215 -0.66129 0.07883 0.08790 88 3PX 0.02955 -0.06405 0.00021 -0.17653 -0.23625 89 3PY 0.45214 -0.18787 -0.25416 0.22462 0.08142 90 3PZ -0.50506 0.13001 1.04746 -0.11533 -0.15134 91 4XX -0.02984 -0.00417 0.03130 -0.00711 -0.01457 92 4YY -0.01578 -0.00191 0.01785 0.01745 0.00753 93 4ZZ -0.01386 0.00117 -0.01030 -0.02252 0.00086 94 4XY -0.04683 -0.00548 0.00207 -0.00815 -0.01544 95 4XZ 0.02054 0.00476 -0.01019 -0.02421 0.03473 96 4YZ -0.06424 0.00575 0.02102 0.02717 0.00866 97 10 H 1S 0.24871 0.00554 -0.27848 -0.07559 -0.00258 98 2S -0.92017 0.05532 0.95895 -0.06851 -0.14592 99 11 H 1S 0.13563 0.39825 0.18837 0.23008 0.27833 100 2S -0.59946 -1.59780 -0.50229 -0.77203 -0.58673 101 12 H 1S 0.12524 -0.40174 -0.18810 0.23014 0.27816 102 2S -0.55735 1.61300 0.50135 -0.77208 -0.58621 103 13 C 1S -0.00448 0.00108 0.00612 -0.00793 0.01276 104 2S -0.25496 -0.10687 -0.07399 0.11588 0.04853 105 2PX 0.16350 -0.01936 -0.31204 -0.45792 -0.26014 106 2PY -0.05440 0.04270 -0.17700 -0.02629 -0.05493 107 2PZ -0.21491 -0.23756 0.06636 0.10723 -0.08719 108 3S 0.66815 0.51421 0.30549 0.28227 -0.28387 109 3PX -0.12458 0.05696 0.62308 0.85879 0.44118 110 3PY 0.08653 -0.60956 0.91194 0.16141 -0.14828 111 3PZ 0.25108 0.89135 -0.51329 -0.35181 0.06863 112 4XX -0.02841 -0.01843 0.02321 0.00428 0.02407 113 4YY -0.04050 -0.00618 -0.01683 0.03687 -0.02471 114 4ZZ 0.01989 0.02068 -0.00673 -0.01731 0.01590 115 4XY -0.06955 0.01237 0.01398 0.01031 0.01560 116 4XZ -0.01357 0.01025 0.03608 0.07607 0.01082 117 4YZ 0.05958 0.04800 0.00007 0.00322 0.02985 118 14 H 1S -0.21936 -0.04337 0.24262 0.08368 0.20405 119 2S 0.08559 -0.21352 -0.70964 -0.71847 -0.26835 120 15 H 1S 0.31853 0.01144 -0.13416 -0.28657 0.11505 121 2S -0.64109 -0.36069 0.35562 0.78232 0.15334 122 16 C 1S -0.00450 -0.00098 -0.00613 -0.00794 0.01277 123 2S -0.25215 0.11360 0.07352 0.11593 0.04818 124 2PX 0.16292 0.01494 0.31258 -0.45790 -0.26030 125 2PY 0.05577 0.04123 -0.17686 0.02624 0.05501 126 2PZ -0.20825 0.24321 -0.06664 0.10702 -0.08728 127 3S 0.65474 -0.53156 -0.30396 0.28215 -0.28333 128 3PX -0.12326 -0.05363 -0.62375 0.85915 0.44136 129 3PY -0.10445 -0.60721 0.91161 -0.16118 0.14832 130 3PZ 0.22641 -0.89773 0.51350 -0.35085 0.06874 131 4XX -0.02786 0.01917 -0.02328 0.00422 0.02411 132 4YY -0.04038 0.00729 0.01678 0.03688 -0.02474 133 4ZZ 0.01934 -0.02123 0.00677 -0.01725 0.01585 134 4XY 0.06982 0.01049 0.01409 -0.01028 -0.01561 135 4XZ -0.01377 -0.00985 -0.03613 0.07606 0.01083 136 4YZ -0.05825 0.04960 -0.00002 -0.00325 -0.02985 137 17 H 1S -0.21768 0.04912 -0.24313 0.08345 0.20439 138 2S 0.08885 0.21125 0.71000 -0.71842 -0.26894 139 18 H 1S 0.31765 -0.02015 0.13470 -0.28654 0.11516 140 2S -0.62977 0.37779 -0.35705 0.78214 0.15331 141 19 O 1S -0.00682 0.00103 0.00073 -0.00210 -0.00073 142 2S 0.00097 -0.05291 0.03019 0.01562 -0.14977 143 2PX 0.03405 -0.01078 -0.04325 0.03432 0.00865 144 2PY 0.08521 -0.05167 -0.00105 0.07890 -0.21777 145 2PZ -0.00072 0.01234 0.07994 0.00876 0.02336 146 3S 0.09156 0.03763 -0.20301 0.10003 0.12758 147 3PX 0.00599 0.02929 0.07827 -0.10976 -0.15101 148 3PY -0.23018 0.09251 0.01146 -0.19055 0.31806 149 3PZ 0.02316 -0.02429 -0.18135 0.02390 -0.09456 150 4XX -0.01649 -0.00953 0.01003 0.01981 -0.04626 151 4YY 0.04383 -0.01075 -0.00334 -0.01388 -0.03787 152 4ZZ -0.02384 -0.02905 0.01241 0.02531 -0.07806 153 4XY 0.00013 -0.00688 -0.01239 -0.01127 0.02717 154 4XZ -0.01936 -0.00904 0.00563 0.01336 -0.01234 155 4YZ 0.01467 0.00487 -0.00058 -0.02858 0.02710 156 20 O 1S -0.00684 -0.00085 -0.00073 -0.00209 -0.00073 157 2S 0.00240 0.05290 -0.03021 0.01554 -0.14970 158 2PX 0.03430 0.00982 0.04327 0.03440 0.00861 159 2PY -0.08659 -0.04951 -0.00103 -0.07886 0.21770 160 2PZ -0.00099 -0.01228 -0.07995 0.00863 0.02339 161 3S 0.09022 -0.04008 0.20293 0.10008 0.12748 162 3PX 0.00527 -0.02935 -0.07813 -0.10972 -0.15105 163 3PY 0.23263 0.08646 0.01145 0.19051 -0.31797 164 3PZ 0.02355 0.02360 0.18134 0.02405 -0.09460 165 4XX -0.01620 0.00998 -0.01006 0.01978 -0.04622 166 4YY 0.04408 0.00961 0.00338 -0.01387 -0.03788 167 4ZZ -0.02307 0.02967 -0.01244 0.02528 -0.07804 168 4XY -0.00031 -0.00688 -0.01240 0.01127 -0.02717 169 4XZ -0.01913 0.00954 -0.00565 0.01334 -0.01234 170 4YZ -0.01456 0.00525 -0.00060 0.02858 -0.02711 171 21 C 1S -0.00138 0.00002 0.00001 -0.01681 0.00577 172 2S 0.11501 -0.00153 -0.00002 0.34446 -0.95894 173 2PX 0.15847 -0.00202 0.00016 -0.02493 -0.45040 174 2PY 0.00025 0.01365 -0.05815 0.00000 0.00001 175 2PZ -0.09565 0.00124 -0.00017 0.31332 -0.25006 176 3S -0.37854 0.00498 0.00002 -0.90204 2.60470 177 3PX -0.29834 0.00389 -0.00045 0.21136 0.67200 178 3PY -0.00012 0.00325 0.18115 0.00006 -0.00010 179 3PZ 0.50219 -0.00651 0.00049 -0.63960 0.15554 180 4XX 0.00015 -0.00001 0.00001 0.01002 -0.01699 181 4YY -0.02864 0.00036 -0.00002 0.05321 -0.06143 182 4ZZ 0.02660 -0.00033 0.00003 -0.06110 0.01458 183 4XY 0.00000 0.00196 0.01273 0.00001 -0.00001 184 4XZ 0.04070 -0.00054 0.00002 0.00321 -0.00553 185 4YZ -0.00023 -0.01886 -0.01640 -0.00002 0.00001 186 22 H 1S -0.05162 0.00059 0.00003 -0.12116 0.34702 187 2S 0.41063 -0.00530 0.00034 0.03823 -1.26440 188 23 H 1S -0.00476 0.00010 0.00010 -0.39981 0.39557 189 2S -0.32190 0.00411 -0.00049 1.09916 -0.93588 101 102 103 104 105 V V V V V Eigenvalues -- 0.93717 0.94030 0.95123 1.00794 1.01439 1 1 C 1S -0.00091 0.00626 -0.00337 -0.01326 -0.01531 2 2S 0.33633 -0.25550 0.25458 -0.46598 -0.49428 3 2PX -0.00576 0.10591 0.04302 0.12731 -0.10287 4 2PY -0.06952 0.08033 -0.27275 -0.27572 0.19419 5 2PZ -0.04175 0.18677 0.06735 0.14915 0.07553 6 3S -1.22610 0.01096 -0.85428 1.85070 1.67040 7 3PX -0.12668 -0.23222 -0.91475 -1.13503 0.08633 8 3PY 0.47045 0.26503 2.07271 2.34352 -0.98462 9 3PZ -0.06078 -0.30586 -0.84470 -1.23813 -0.24982 10 4XX 0.00618 -0.01929 -0.00076 -0.02104 -0.01981 11 4YY 0.01665 -0.04808 0.03747 0.02620 -0.02321 12 4ZZ 0.02348 0.03331 -0.01381 -0.06150 -0.02410 13 4XY 0.01128 0.02314 0.01308 -0.00548 0.00858 14 4XZ -0.00240 0.03606 -0.03194 -0.06789 -0.02814 15 4YZ 0.00752 0.08450 0.01232 -0.03103 -0.05310 16 2 C 1S 0.00661 -0.00251 0.01119 -0.00773 0.00070 17 2S 0.19051 -0.44920 -0.08923 -0.43178 -0.03885 18 2PX 0.19696 0.04221 0.30445 -0.04065 -0.10222 19 2PY -0.04309 0.38642 0.15179 0.08624 0.05168 20 2PZ 0.10041 0.01485 0.18345 0.09760 -0.04412 21 3S -0.44772 1.18129 1.32979 2.11451 -0.29219 22 3PX -0.90278 -0.28326 -1.62787 -0.83007 0.60016 23 3PY 0.21253 -0.81463 -0.13479 -0.22277 0.44526 24 3PZ -0.83696 -0.55037 -1.55356 -0.50017 0.59603 25 4XX 0.03636 -0.04937 -0.00148 0.04643 -0.04191 26 4YY 0.04183 0.00229 0.02673 -0.08330 0.09366 27 4ZZ -0.04567 -0.02303 -0.00241 0.00311 -0.06587 28 4XY 0.00976 -0.02777 0.01682 0.05919 0.03022 29 4XZ 0.02712 -0.01991 0.07268 0.00966 0.02954 30 4YZ -0.01719 -0.00137 -0.01102 -0.04281 0.04311 31 3 C 1S -0.00661 -0.00251 -0.01118 0.00773 0.00070 32 2S -0.19195 -0.44833 0.08992 0.43190 -0.03854 33 2PX -0.19686 0.04237 -0.30452 0.04062 -0.10229 34 2PY -0.04433 -0.38596 0.15220 0.08628 -0.05157 35 2PZ -0.10033 0.01499 -0.18351 -0.09758 -0.04430 36 3S 0.45144 1.17745 -1.33155 -2.11503 -0.29438 37 3PX 0.90191 -0.28366 1.62856 0.82991 0.60171 38 3PY 0.21562 0.81331 -0.13533 -0.22240 -0.44523 39 3PZ 0.83492 -0.55105 1.55469 0.49983 0.59766 40 4XX -0.03651 -0.04926 0.00155 -0.04645 -0.04192 41 4YY -0.04187 0.00239 -0.02672 0.08329 0.09367 42 4ZZ 0.04562 -0.02317 0.00243 -0.00305 -0.06585 43 4XY 0.00986 0.02776 0.01677 0.05918 -0.03021 44 4XZ -0.02718 -0.01994 -0.07265 -0.00969 0.02950 45 4YZ -0.01716 0.00140 -0.01103 -0.04281 -0.04318 46 4 C 1S 0.00094 0.00626 0.00336 0.01326 -0.01531 47 2S -0.33700 -0.25486 -0.25419 0.46602 -0.49445 48 2PX 0.00616 0.10583 -0.04305 -0.12727 -0.10293 49 2PY -0.06971 -0.08054 -0.27269 -0.27567 -0.19439 50 2PZ 0.04231 0.18657 -0.06757 -0.14923 0.07540 51 3S 1.22577 0.00821 0.85467 -1.85110 1.67104 52 3PX 0.12582 -0.23136 0.91477 1.13478 0.08761 53 3PY 0.46941 -0.26316 2.07360 2.34346 0.98675 54 3PZ 0.05986 -0.30483 0.84486 1.23815 -0.24850 55 4XX -0.00624 -0.01926 0.00079 0.02109 -0.01982 56 4YY -0.01679 -0.04812 -0.03739 -0.02623 -0.02323 57 4ZZ -0.02337 0.03342 0.01375 0.06150 -0.02409 58 4XY 0.01122 -0.02314 0.01311 -0.00546 -0.00858 59 4XZ 0.00252 0.03612 0.03189 0.06790 -0.02811 60 4YZ 0.00723 -0.08448 0.01248 -0.03104 0.05309 61 5 H 1S -0.03503 0.32949 -0.13449 -0.22522 -0.25400 62 2S 0.32477 -0.57775 0.29820 -0.22905 -0.46390 63 6 H 1S 0.03613 0.32960 0.13397 0.22533 -0.25381 64 2S -0.32648 -0.57734 -0.29742 0.22933 -0.46384 65 7 C 1S -0.00272 -0.01083 -0.00757 -0.01582 0.00960 66 2S 0.10754 0.13789 0.13119 -0.81402 0.22018 67 2PX 0.06077 -0.16652 0.02476 0.07808 -0.09886 68 2PY 0.19463 -0.15660 0.10342 -0.03331 0.02832 69 2PZ -0.04557 -0.26764 -0.05754 0.15582 -0.01252 70 3S -0.21088 -0.52806 -0.06235 2.52069 -0.44866 71 3PX 0.08672 0.23854 0.23107 -0.17175 0.29566 72 3PY -0.47994 0.37899 -0.16707 0.52497 0.13335 73 3PZ 0.86920 0.52019 0.70126 -0.65617 0.06568 74 4XX -0.00880 0.02851 0.01586 -0.03440 -0.02808 75 4YY -0.01795 0.00035 -0.00432 -0.01009 0.03106 76 4ZZ 0.04426 -0.01224 0.01945 -0.05312 0.02126 77 4XY 0.00096 0.05105 0.00009 -0.00126 -0.05777 78 4XZ 0.05260 -0.01040 0.03497 -0.04568 -0.03848 79 4YZ 0.02776 -0.04389 0.02381 -0.00558 0.03676 80 8 H 1S 0.27707 -0.18601 0.14091 -0.02198 0.14034 81 2S 0.01210 0.70135 0.15876 -0.71350 0.12559 82 9 C 1S 0.00268 -0.01082 0.00758 0.01581 0.00961 83 2S -0.10712 0.13803 -0.13135 0.81387 0.22060 84 2PX -0.06130 -0.16640 -0.02448 -0.07806 -0.09890 85 2PY 0.19520 0.15618 0.10324 -0.03334 -0.02825 86 2PZ 0.04465 -0.26764 0.05799 -0.15581 -0.01253 87 3S 0.20923 -0.52825 0.06319 -2.52047 -0.44998 88 3PX -0.08596 0.23860 -0.23149 0.17159 0.29538 89 3PY -0.48139 -0.37796 -0.16672 0.52515 -0.13329 90 3PZ -0.86733 0.52181 -0.70196 0.65601 0.06531 91 4XX 0.00891 0.02845 -0.01589 0.03442 -0.02804 92 4YY 0.01794 0.00033 0.00432 0.01008 0.03106 93 4ZZ -0.04430 -0.01213 -0.01945 0.05307 0.02127 94 4XY 0.00078 -0.05106 0.00017 -0.00128 0.05776 95 4XZ -0.05263 -0.01026 -0.03492 0.04570 -0.03849 96 4YZ 0.02790 0.04384 0.02373 -0.00558 -0.03674 97 10 H 1S -0.27771 -0.18529 -0.14065 0.02192 0.14013 98 2S -0.00976 0.70108 -0.15977 0.71339 0.12592 99 11 H 1S -0.02871 0.19354 -0.14254 0.13028 0.39266 100 2S -0.14946 -0.96726 0.38258 0.15625 -0.14072 101 12 H 1S 0.02918 0.19372 0.14231 -0.13043 0.39255 102 2S 0.14638 -0.96857 -0.38131 -0.15610 -0.14102 103 13 C 1S -0.02681 -0.02126 0.01207 0.00231 0.00030 104 2S 0.57929 -0.17286 -0.32975 0.23120 0.47151 105 2PX -0.06442 0.12031 -0.18199 0.07881 0.05703 106 2PY 0.27480 -0.03114 0.00171 0.01393 0.05810 107 2PZ 0.22323 -0.13560 -0.13700 0.09009 0.24360 108 3S -1.41887 0.73996 0.29099 -0.85071 -1.37861 109 3PX 0.13363 -0.30767 0.09451 -0.66656 -0.11452 110 3PY -1.15257 0.16584 -0.81295 0.22188 -0.15034 111 3PZ 0.07772 0.05254 0.71980 -0.15263 -0.08851 112 4XX -0.00366 -0.03281 0.06421 0.02524 -0.07384 113 4YY 0.04815 0.00028 -0.01247 0.00866 0.07128 114 4ZZ 0.00391 -0.01716 -0.09214 -0.00723 0.07067 115 4XY 0.00628 -0.05401 0.03015 0.02347 0.03537 116 4XZ 0.06432 -0.00486 0.02223 0.07107 0.00552 117 4YZ -0.01596 -0.01508 0.00661 -0.00041 0.03390 118 14 H 1S -0.22183 -0.23184 0.43788 0.12808 -0.24154 119 2S 0.50237 0.26300 -0.59498 0.23934 0.60218 120 15 H 1S -0.50831 -0.05245 0.05923 -0.23792 -0.19779 121 2S 1.05390 -0.36046 -0.10149 0.24312 0.44790 122 16 C 1S 0.02673 -0.02137 -0.01202 -0.00231 0.00030 123 2S -0.57996 -0.17048 0.32984 -0.23173 0.47138 124 2PX 0.06496 0.12026 0.18173 -0.07885 0.05692 125 2PY 0.27479 0.03019 0.00174 0.01402 -0.05794 126 2PZ -0.22369 -0.13467 0.13713 -0.09030 0.24363 127 3S 1.42143 0.73509 -0.29217 0.85218 -1.37785 128 3PX -0.13490 -0.30693 -0.09393 0.66670 -0.11409 129 3PY -1.15298 -0.16303 -0.81263 0.22157 0.14960 130 3PZ -0.07749 0.05184 -0.71965 0.15278 -0.08908 131 4XX 0.00360 -0.03293 -0.06410 -0.02517 -0.07386 132 4YY -0.04817 0.00046 0.01241 -0.00873 0.07126 133 4ZZ -0.00402 -0.01700 0.09214 0.00715 0.07071 134 4XY 0.00648 0.05404 0.03006 0.02347 -0.03533 135 4XZ -0.06433 -0.00470 -0.02230 -0.07108 0.00545 136 4YZ -0.01588 0.01514 0.00659 -0.00040 -0.03390 137 17 H 1S 0.22107 -0.23325 -0.43729 -0.12786 -0.24162 138 2S -0.50133 0.26530 0.59453 -0.24006 0.60194 139 18 H 1S 0.50815 -0.05424 -0.05886 0.23809 -0.19768 140 2S -1.05514 -0.35675 0.10178 -0.24354 0.44782 141 19 O 1S -0.00955 -0.00330 -0.00861 0.00800 -0.00259 142 2S -0.01603 0.02260 0.14145 0.09453 0.01577 143 2PX 0.13676 0.00495 -0.10115 0.01811 0.06757 144 2PY 0.01960 0.14679 0.11222 -0.05905 -0.12807 145 2PZ -0.04475 0.05097 0.21540 -0.06362 -0.01977 146 3S 0.33799 -0.02783 -0.05015 -0.15603 0.13131 147 3PX -0.38650 0.03498 -0.11433 -0.00531 -0.11024 148 3PY -0.05745 -0.16088 -0.18429 0.08457 0.12182 149 3PZ -0.00697 -0.08096 -0.32896 0.00420 0.05000 150 4XX -0.01957 0.00606 0.07368 0.04055 0.00252 151 4YY -0.03563 0.02174 0.00346 0.06417 -0.00327 152 4ZZ 0.03848 0.00229 0.02745 -0.00582 0.00205 153 4XY -0.01738 -0.00597 -0.00549 0.01223 -0.04039 154 4XZ 0.00826 -0.02935 0.01719 0.04140 0.00385 155 4YZ -0.00031 0.02007 -0.00114 0.02117 -0.01867 156 20 O 1S 0.00954 -0.00332 0.00861 -0.00800 -0.00260 157 2S 0.01614 0.02238 -0.14152 -0.09459 0.01574 158 2PX -0.13682 0.00556 0.10100 -0.01812 0.06748 159 2PY 0.01907 -0.14673 0.11253 -0.05909 0.12796 160 2PZ 0.04492 0.05056 -0.21540 0.06373 -0.01975 161 3S -0.33820 -0.02678 0.05004 0.15607 0.13110 162 3PX 0.38675 0.03389 0.11440 0.00532 -0.10995 163 3PY -0.05688 0.16089 -0.18479 0.08459 -0.12166 164 3PZ 0.00671 -0.08057 0.32898 -0.00440 0.05010 165 4XX 0.01960 0.00590 -0.07372 -0.04059 0.00252 166 4YY 0.03572 0.02163 -0.00350 -0.06417 -0.00330 167 4ZZ -0.03845 0.00240 -0.02748 0.00581 0.00203 168 4XY -0.01737 0.00601 -0.00554 0.01219 0.04039 169 4XZ -0.00835 -0.02935 -0.01714 -0.04140 0.00379 170 4YZ -0.00040 -0.02008 -0.00113 0.02119 0.01870 171 21 C 1S 0.00000 0.00221 0.00000 -0.00001 0.03072 172 2S -0.00014 -0.06396 -0.00035 -0.00008 0.54757 173 2PX 0.00024 0.13800 -0.00025 0.00004 0.00657 174 2PY -0.01831 -0.00003 -0.11487 0.01187 0.00001 175 2PZ -0.00001 0.00186 -0.00013 0.00003 -0.00337 176 3S -0.00007 -0.07003 0.00116 0.00014 -1.11924 177 3PX 0.00013 0.08394 0.00004 -0.00013 0.03309 178 3PY 0.12194 0.00011 0.44937 0.05066 0.00008 179 3PZ 0.00057 0.31986 -0.00008 -0.00001 -0.07545 180 4XX -0.00002 -0.01129 0.00000 0.00002 -0.00457 181 4YY -0.00010 -0.05704 0.00001 -0.00001 0.05958 182 4ZZ 0.00007 0.04845 -0.00003 -0.00002 0.04988 183 4XY -0.04029 0.00010 0.04891 0.01248 -0.00002 184 4XZ 0.00003 0.02223 -0.00002 0.00002 -0.00605 185 4YZ 0.02861 -0.00005 -0.01800 -0.01850 0.00000 186 22 H 1S -0.00028 -0.15620 0.00025 0.00000 0.00060 187 2S 0.00023 0.14022 -0.00052 0.00000 0.32640 188 23 H 1S 0.00015 0.09053 0.00010 -0.00013 0.13867 189 2S -0.00069 -0.37465 -0.00024 0.00015 0.11035 106 107 108 109 110 V V V V V Eigenvalues -- 1.02295 1.02725 1.09209 1.09920 1.11414 1 1 C 1S 0.00453 -0.01306 -0.00841 0.01560 -0.01725 2 2S 0.29774 -0.43685 -0.29675 0.56467 -0.48705 3 2PX -0.02353 0.00575 -0.01857 0.08151 -0.10451 4 2PY 0.00009 0.15830 -0.03450 0.01736 -0.00856 5 2PZ 0.01072 0.05167 -0.01691 0.12167 0.00936 6 3S -1.19663 1.77986 0.82023 -1.78108 0.98143 7 3PX -0.09728 0.20129 0.10506 -0.69679 0.27263 8 3PY 0.21658 -0.73856 -0.17748 0.14389 -0.16436 9 3PZ -0.23040 0.11128 0.02928 -0.70197 0.04924 10 4XX -0.00146 0.00945 0.00587 -0.00591 -0.04632 11 4YY 0.00559 -0.04089 -0.00455 0.09248 -0.05712 12 4ZZ 0.02818 -0.03218 -0.03392 -0.01837 0.05688 13 4XY 0.00586 -0.01964 -0.00333 0.08271 -0.01806 14 4XZ 0.00395 -0.00933 -0.01781 0.01970 -0.02805 15 4YZ 0.01054 -0.04160 -0.00547 -0.01704 0.01912 16 2 C 1S -0.01109 0.00052 -0.01217 -0.02073 -0.01140 17 2S -0.20579 0.22191 0.11650 -0.82686 0.05621 18 2PX 0.13604 -0.11940 0.05089 0.03381 -0.00565 19 2PY 0.06593 0.10430 -0.05025 0.03959 -0.11180 20 2PZ -0.01930 -0.06912 -0.05410 0.10225 -0.05804 21 3S 0.97163 -1.03301 -0.34081 2.75233 -0.52976 22 3PX -0.49694 0.72853 0.15949 -0.40534 0.17670 23 3PY -0.01534 -0.02759 0.36937 0.61364 0.13572 24 3PZ -0.26061 0.58422 0.38236 -0.35771 0.15985 25 4XX 0.00485 -0.01553 -0.03847 0.02459 -0.01696 26 4YY -0.01070 0.04119 0.02370 -0.02325 0.02731 27 4ZZ -0.02253 -0.01533 0.00574 -0.09206 -0.01682 28 4XY -0.00821 -0.00158 0.00937 0.02557 -0.03095 29 4XZ 0.01038 -0.01611 -0.02315 0.01911 -0.03535 30 4YZ -0.00529 0.00431 -0.00487 -0.02569 0.05503 31 3 C 1S 0.01108 0.00052 0.01209 -0.02076 -0.01141 32 2S 0.20561 0.22184 -0.11936 -0.82650 0.05673 33 2PX -0.13596 -0.11951 -0.05072 0.03402 -0.00572 34 2PY 0.06603 -0.10443 -0.05029 -0.03924 0.11154 35 2PZ 0.01933 -0.06905 0.05442 0.10209 -0.05828 36 3S -0.97080 -1.03241 0.35014 2.75083 -0.53017 37 3PX 0.49645 0.72846 -0.16087 -0.40475 0.17691 38 3PY -0.01535 0.02803 0.36695 -0.61575 -0.13550 39 3PZ 0.26030 0.58439 -0.38355 -0.35619 0.16126 40 4XX -0.00481 -0.01552 0.03852 0.02446 -0.01704 41 4YY 0.01065 0.04118 -0.02374 -0.02312 0.02738 42 4ZZ 0.02254 -0.01532 -0.00608 -0.09208 -0.01679 43 4XY -0.00822 0.00153 0.00931 -0.02559 0.03086 44 4XZ -0.01036 -0.01610 0.02321 0.01901 -0.03527 45 4YZ -0.00528 -0.00432 -0.00482 0.02569 -0.05501 46 4 C 1S -0.00452 -0.01307 0.00845 0.01557 -0.01726 47 2S -0.29733 -0.43714 0.29829 0.56386 -0.48745 48 2PX 0.02355 0.00581 0.01874 0.08140 -0.10456 49 2PY 0.00022 -0.15822 -0.03454 -0.01724 0.00852 50 2PZ -0.01078 0.05173 0.01734 0.12153 0.00932 51 3S 1.19524 1.78107 -0.82569 -1.77957 0.98294 52 3PX 0.09707 0.20083 -0.10725 -0.69598 0.27237 53 3PY 0.21613 0.73798 -0.17784 -0.14274 0.16501 54 3PZ 0.23028 0.11075 -0.03172 -0.70130 0.04844 55 4XX 0.00145 0.00944 -0.00593 -0.00588 -0.04627 56 4YY -0.00554 -0.04088 0.00482 0.09245 -0.05714 57 4ZZ -0.02816 -0.03223 0.03390 -0.01846 0.05678 58 4XY 0.00584 0.01966 -0.00360 -0.08274 0.01809 59 4XZ -0.00395 -0.00936 0.01786 0.01965 -0.02807 60 4YZ 0.01053 0.04163 -0.00543 0.01702 -0.01904 61 5 H 1S 0.03481 -0.04321 -0.08753 -0.10254 -0.02483 62 2S 0.14789 -0.34991 -0.10003 -0.10675 -0.16479 63 6 H 1S -0.03483 -0.04337 0.08711 -0.10268 -0.02535 64 2S -0.14757 -0.35006 0.09952 -0.10687 -0.16519 65 7 C 1S -0.01055 -0.00075 -0.00461 0.00904 0.01456 66 2S 0.10634 0.04450 0.08631 -0.21118 0.32846 67 2PX -0.18607 -0.06368 -0.06169 0.13933 -0.16801 68 2PY 0.18767 -0.06820 -0.01282 -0.00796 0.05665 69 2PZ -0.04731 -0.09600 0.13374 0.01292 0.05946 70 3S -1.28427 -0.24527 -0.37703 0.44985 -0.04389 71 3PX 0.36664 0.04017 -0.16484 0.21859 0.43656 72 3PY -1.23326 0.18433 -0.21623 0.03906 -0.33628 73 3PZ -0.10711 0.17239 -1.10031 0.12122 -0.13194 74 4XX -0.01128 0.00968 0.04114 0.05132 -0.02849 75 4YY -0.01929 -0.00774 -0.00401 -0.05474 0.04717 76 4ZZ -0.02235 0.00409 -0.05021 0.04411 0.02874 77 4XY -0.00690 -0.01585 -0.01311 0.01729 -0.01439 78 4XZ -0.07233 0.01511 -0.01464 -0.01267 0.00874 79 4YZ -0.00022 0.04934 -0.00228 -0.05329 -0.08910 80 8 H 1S -0.07749 -0.00137 -0.24490 0.08734 -0.02592 81 2S -0.14390 0.16900 -0.29777 -0.04565 -0.02354 82 9 C 1S 0.01055 -0.00075 0.00466 0.00902 0.01456 83 2S -0.10640 0.04424 -0.08660 -0.21101 0.32925 84 2PX 0.18615 -0.06352 0.06198 0.13915 -0.16815 85 2PY 0.18762 0.06823 -0.01287 0.00800 -0.05681 86 2PZ 0.04739 -0.09596 -0.13361 0.01335 0.05965 87 3S 1.28456 -0.24394 0.37817 0.44893 -0.04755 88 3PX -0.36669 0.03978 0.16600 0.21806 0.43530 89 3PY -1.23307 -0.18502 -0.21598 -0.03827 0.33800 90 3PZ 0.10715 0.17251 1.10060 0.11769 -0.13393 91 4XX 0.01128 0.00967 -0.04098 0.05148 -0.02847 92 4YY 0.01929 -0.00775 0.00388 -0.05474 0.04719 93 4ZZ 0.02235 0.00411 0.05036 0.04390 0.02866 94 4XY -0.00689 0.01584 -0.01314 -0.01724 0.01440 95 4XZ 0.07233 0.01515 0.01458 -0.01273 0.00873 96 4YZ -0.00018 -0.04934 -0.00204 0.05331 0.08910 97 10 H 1S 0.07751 -0.00129 0.24522 0.08651 -0.02638 98 2S 0.14369 0.16889 0.29768 -0.04662 -0.02399 99 11 H 1S 0.03646 0.12755 -0.05106 0.10804 -0.09514 100 2S 0.20906 0.00661 -0.25329 -0.29592 0.19251 101 12 H 1S -0.03661 0.12754 0.05144 0.10768 -0.09524 102 2S -0.20897 0.00678 0.25234 -0.29706 0.19261 103 13 C 1S 0.00743 0.00466 -0.01168 0.00042 -0.01165 104 2S 0.10487 -0.35519 0.24781 -0.11013 -0.32089 105 2PX -0.06238 -0.01815 0.07827 0.16466 -0.13886 106 2PY 0.06503 -0.23730 0.11566 -0.08647 -0.03003 107 2PZ 0.05836 -0.26278 0.10654 -0.06465 -0.03503 108 3S -0.35436 0.97404 -0.33765 0.07254 0.77574 109 3PX -0.04610 0.02565 -0.45797 -0.24242 0.42703 110 3PY -0.19452 0.39304 -0.34338 0.18870 0.19188 111 3PZ -0.15301 0.59310 -0.32224 0.51836 0.12818 112 4XX 0.01653 0.01520 -0.02906 -0.01043 -0.01833 113 4YY 0.00418 -0.03538 0.02046 -0.00068 -0.04195 114 4ZZ 0.00476 -0.02503 0.03153 -0.00576 0.00571 115 4XY 0.01181 0.11388 -0.01225 0.09030 0.03029 116 4XZ 0.01819 0.01729 -0.02203 -0.02384 0.05799 117 4YZ -0.00534 0.01914 -0.02002 0.04160 0.05642 118 14 H 1S 0.07024 0.43237 -0.29332 0.14208 0.09264 119 2S 0.09426 -1.12745 0.88174 -0.23083 -0.75513 120 15 H 1S -0.06502 0.07301 -0.17704 -0.05043 -0.00811 121 2S 0.28560 -0.46901 0.22946 -0.38085 -0.01429 122 16 C 1S -0.00743 0.00466 0.01167 0.00039 -0.01171 123 2S -0.10467 -0.35546 -0.24819 -0.10922 -0.32138 124 2PX 0.06241 -0.01799 -0.07771 0.16496 -0.13863 125 2PY 0.06485 0.23734 0.11588 0.08607 0.02998 126 2PZ -0.05818 -0.26295 -0.10669 -0.06428 -0.03520 127 3S 0.35361 0.97472 0.33767 0.07150 0.77794 128 3PX 0.04604 0.02493 0.45718 -0.24436 0.42578 129 3PY -0.19414 -0.39331 -0.34393 -0.18695 -0.19200 130 3PZ 0.15268 0.59327 0.32405 0.51683 0.12895 131 4XX -0.01651 0.01520 0.02898 -0.01052 -0.01837 132 4YY -0.00417 -0.03539 -0.02047 -0.00060 -0.04198 133 4ZZ -0.00476 -0.02505 -0.03151 -0.00565 0.00569 134 4XY 0.01187 -0.11388 -0.01251 -0.09024 -0.03026 135 4XZ -0.01822 0.01736 0.02199 -0.02389 0.05807 136 4YZ -0.00532 -0.01915 -0.02021 -0.04152 -0.05642 137 17 H 1S -0.07045 0.43253 0.29361 0.14121 0.09243 138 2S -0.09353 -1.12756 -0.88226 -0.22755 -0.75495 139 18 H 1S 0.06501 0.07304 0.17683 -0.05093 -0.00862 140 2S -0.28532 -0.46943 -0.23060 -0.37994 -0.01492 141 19 O 1S -0.00630 -0.00082 -0.00158 0.00674 0.01302 142 2S -0.45990 -0.12951 0.00529 0.07664 0.21756 143 2PX -0.26732 -0.05547 -0.34318 -0.03115 0.07815 144 2PY -0.37356 -0.06695 0.25207 -0.11520 0.13207 145 2PZ 0.03926 0.06658 0.26276 -0.31476 -0.41605 146 3S 1.13266 0.11754 -0.18505 -0.24495 -0.75804 147 3PX 0.45543 0.15933 0.71601 0.24698 -0.11883 148 3PY 0.65940 0.21097 -0.38803 0.20390 -0.16296 149 3PZ -0.00452 -0.18386 -0.30247 0.61946 0.73036 150 4XX -0.12943 -0.07387 0.09952 0.01231 0.14776 151 4YY -0.09192 -0.03570 -0.04621 0.03119 -0.03207 152 4ZZ -0.21127 -0.01694 -0.04741 0.00733 0.08805 153 4XY 0.01514 0.05142 -0.01397 -0.00627 -0.04810 154 4XZ -0.00424 -0.00417 -0.06621 0.02088 0.00936 155 4YZ 0.01379 -0.04620 -0.00118 0.01450 0.02438 156 20 O 1S 0.00630 -0.00082 0.00161 0.00673 0.01303 157 2S 0.46001 -0.12920 -0.00484 0.07655 0.21742 158 2PX 0.26733 -0.05520 0.34314 -0.03231 0.07788 159 2PY -0.37359 0.06677 0.25230 0.11433 -0.13234 160 2PZ -0.03927 0.06641 -0.26414 -0.31390 -0.41622 161 3S -1.13278 0.11678 0.18378 -0.24522 -0.75853 162 3PX -0.45550 0.15892 -0.71531 0.24936 -0.11780 163 3PY 0.65952 -0.21066 -0.38844 -0.20251 0.16329 164 3PZ 0.00459 -0.18368 0.30510 0.61845 0.73096 165 4XX 0.12948 -0.07380 -0.09936 0.01263 0.14776 166 4YY 0.09195 -0.03561 0.04629 0.03100 -0.03218 167 4ZZ 0.21129 -0.01680 0.04753 0.00713 0.08802 168 4XY 0.01518 -0.05141 -0.01387 0.00632 0.04811 169 4XZ 0.00425 -0.00415 0.06629 0.02065 0.00923 170 4YZ 0.01379 0.04620 -0.00126 -0.01450 -0.02436 171 21 C 1S 0.00000 -0.00094 0.00004 0.02843 -0.03479 172 2S -0.00009 0.28454 0.00081 0.55414 -0.49356 173 2PX -0.00012 0.33914 0.00012 0.10082 -0.03318 174 2PY 0.25326 0.00009 -0.00512 -0.00001 0.00000 175 2PZ -0.00006 0.09397 -0.00005 -0.02674 0.02139 176 3S 0.00031 -0.94727 -0.00255 -1.65186 0.76608 177 3PX 0.00032 -1.00435 -0.00028 -0.29860 0.20749 178 3PY -0.75510 -0.00026 -0.36902 0.00065 0.00046 179 3PZ 0.00011 -0.17253 -0.00059 -0.32290 -0.47153 180 4XX -0.00004 0.12183 -0.00002 0.01972 -0.10752 181 4YY -0.00003 0.04726 0.00004 0.02850 0.00342 182 4ZZ 0.00005 -0.11854 0.00005 0.01460 -0.03350 183 4XY -0.00345 0.00002 0.14951 -0.00026 -0.00007 184 4XZ -0.00002 0.04080 -0.00017 -0.05193 -0.15571 185 4YZ -0.10161 -0.00006 -0.05828 0.00011 -0.00003 186 22 H 1S 0.00001 0.03443 0.00014 0.10105 -0.05008 187 2S -0.00021 0.62694 0.00065 0.47183 -0.32661 188 23 H 1S 0.00016 -0.47959 0.00024 0.10587 -0.03819 189 2S -0.00033 1.02139 0.00081 0.55921 0.19926 111 112 113 114 115 V V V V V Eigenvalues -- 1.14921 1.15187 1.18946 1.20405 1.25127 1 1 C 1S 0.00255 -0.00065 -0.00168 -0.00951 0.04030 2 2S 0.01167 -0.04104 -0.18487 -0.35359 0.90576 3 2PX 0.00657 0.01628 0.00052 -0.08119 0.03383 4 2PY 0.05915 0.07518 -0.04407 -0.07626 0.00013 5 2PZ 0.05692 0.02457 0.05163 -0.11869 -0.15859 6 3S 0.39449 0.43517 0.02452 -0.07414 -3.44719 7 3PX -0.62437 -0.04604 0.10665 0.45841 0.04337 8 3PY -0.22657 -0.32239 0.42500 -0.85496 -0.19759 9 3PZ -1.03998 -0.08080 0.14606 0.27903 0.77036 10 4XX 0.05795 -0.02337 -0.00626 -0.02529 0.04060 11 4YY -0.00416 0.00955 -0.02822 -0.01239 0.01611 12 4ZZ -0.06668 0.00601 0.02306 -0.00047 0.03161 13 4XY -0.03513 0.01187 -0.11159 0.02852 0.06150 14 4XZ 0.01240 0.00402 0.00680 -0.05168 0.07661 15 4YZ -0.05361 -0.04247 0.12678 -0.00020 0.01151 16 2 C 1S -0.00788 -0.00315 0.00510 0.02077 -0.00101 17 2S 0.39949 -0.27383 0.07675 0.20104 -0.26960 18 2PX -0.03950 -0.16533 -0.02925 0.02841 0.02092 19 2PY 0.29291 0.05505 0.10042 -0.33616 -0.05174 20 2PZ -0.14149 -0.01202 0.08613 -0.02021 0.06975 21 3S 0.28282 0.37972 -0.78053 -1.58081 0.88823 22 3PX -0.01049 0.43444 -0.17065 -0.24568 -0.56030 23 3PY -0.60800 -0.03441 -0.87000 1.77759 0.14165 24 3PZ 0.63185 0.26553 -0.95506 0.38429 -0.33127 25 4XX -0.02624 0.03283 -0.05384 -0.00352 0.04302 26 4YY 0.02240 -0.01592 -0.01807 0.13686 0.00392 27 4ZZ 0.02456 -0.04212 0.06157 -0.08052 -0.04660 28 4XY 0.04105 -0.01502 -0.01864 0.05779 0.05129 29 4XZ 0.10567 -0.00386 0.00811 -0.01914 0.02172 30 4YZ -0.03880 -0.01689 -0.00908 0.02208 -0.07809 31 3 C 1S 0.00784 -0.00321 0.00506 -0.02080 0.00097 32 2S -0.40097 -0.27140 0.07659 -0.20135 0.26909 33 2PX 0.03837 -0.16549 -0.02934 -0.02831 -0.02107 34 2PY 0.29269 -0.05721 -0.10115 -0.33587 -0.05164 35 2PZ 0.14126 -0.01284 0.08615 0.02008 -0.06982 36 3S -0.28178 0.38326 -0.77788 1.58298 -0.88644 37 3PX 0.01358 0.43397 -0.17015 0.24605 0.56107 38 3PY -0.60791 0.03960 0.87353 1.77556 0.14115 39 3PZ -0.62987 0.26868 -0.95575 -0.38237 0.33261 40 4XX 0.02633 0.03267 -0.05385 0.00352 -0.04309 41 4YY -0.02244 -0.01584 -0.01832 -0.13681 -0.00396 42 4ZZ -0.02478 -0.04193 0.06175 0.08046 0.04668 43 4XY 0.04118 0.01480 0.01876 0.05778 0.05126 44 4XZ -0.10575 -0.00314 0.00815 0.01904 -0.02185 45 4YZ -0.03875 0.01715 0.00911 0.02210 -0.07802 46 4 C 1S -0.00258 -0.00062 -0.00168 0.00951 -0.04031 47 2S -0.01271 -0.04057 -0.18469 0.35370 -0.90594 48 2PX -0.00666 0.01643 0.00068 0.08107 -0.03398 49 2PY 0.05867 -0.07558 0.04393 -0.07627 0.00018 50 2PZ -0.05682 0.02511 0.05197 0.11857 0.15845 51 3S -0.39010 0.43707 0.02670 0.07443 3.44773 52 3PX 0.62464 -0.05095 0.10555 -0.45832 -0.04312 53 3PY -0.22407 0.32277 -0.42686 -0.85421 -0.19742 54 3PZ 1.03977 -0.08831 0.14485 -0.27911 -0.77012 55 4XX -0.05809 -0.02298 -0.00624 0.02537 -0.04049 56 4YY 0.00409 0.00955 -0.02821 0.01241 -0.01614 57 4ZZ 0.06677 0.00558 0.02306 0.00040 -0.03167 58 4XY -0.03516 -0.01164 0.11169 0.02830 0.06137 59 4XZ -0.01240 0.00412 0.00686 0.05162 -0.07668 60 4YZ -0.05338 0.04281 -0.12675 0.00002 0.01154 61 5 H 1S -0.39952 -0.07178 0.14168 -0.05187 0.37773 62 2S -0.39310 -0.13646 -0.02418 0.02735 0.65761 63 6 H 1S 0.39904 -0.07435 0.14149 0.05155 -0.37784 64 2S 0.39211 -0.13912 -0.02471 -0.02726 -0.65742 65 7 C 1S 0.00055 0.02009 -0.00439 -0.00221 -0.00740 66 2S 0.58390 0.13587 0.00659 -0.10219 -0.25506 67 2PX -0.10247 0.04536 0.03936 0.09901 0.16303 68 2PY 0.10025 0.07427 -0.06223 0.13995 -0.04375 69 2PZ 0.10614 0.14673 0.11882 -0.07903 0.13904 70 3S -2.40067 0.25554 0.10637 -0.94612 0.57654 71 3PX -0.78295 0.10331 0.27508 -0.81589 -1.00063 72 3PY -1.00330 -0.31697 0.36020 -0.65125 0.10671 73 3PZ -0.95121 -0.08721 0.12003 -0.13867 -1.11276 74 4XX -0.01161 0.09082 -0.08420 -0.02715 0.08953 75 4YY -0.00062 0.00650 -0.02579 -0.00735 -0.00791 76 4ZZ -0.01241 -0.04733 0.10279 -0.02363 -0.11847 77 4XY -0.00323 -0.10455 -0.12497 -0.01367 0.00749 78 4XZ 0.01105 -0.03159 -0.02079 -0.05652 -0.02436 79 4YZ -0.00625 0.00933 0.02990 0.01875 -0.03742 80 8 H 1S -0.19119 0.04951 0.24735 -0.01496 -0.33507 81 2S -0.20042 -0.18439 -0.10104 -0.16664 -0.33986 82 9 C 1S -0.00041 0.02009 -0.00438 0.00221 0.00742 83 2S -0.58255 0.13977 0.00691 0.10232 0.25538 84 2PX 0.10249 0.04459 0.03908 -0.09923 -0.16318 85 2PY 0.09968 -0.07479 0.06247 0.13995 -0.04372 86 2PZ -0.10512 0.14746 0.11886 0.07865 -0.13910 87 3S 2.40212 0.24086 0.10791 0.94555 -0.57708 88 3PX 0.78413 0.09916 0.27702 0.81579 1.00097 89 3PY -1.00066 0.32278 -0.36150 -0.65081 0.10687 90 3PZ 0.95061 -0.09286 0.12101 0.13878 1.11284 91 4XX 0.01211 0.09076 -0.08423 0.02732 -0.08930 92 4YY 0.00074 0.00651 -0.02578 0.00740 0.00790 93 4ZZ 0.01214 -0.04737 0.10293 0.02347 0.11836 94 4XY -0.00252 0.10455 0.12494 -0.01399 0.00726 95 4XZ -0.01123 -0.03149 -0.02069 0.05659 0.02440 96 4YZ -0.00622 -0.00931 -0.02986 0.01880 -0.03739 97 10 H 1S 0.19147 0.04840 0.24760 0.01450 0.33497 98 2S 0.19919 -0.18539 -0.10050 0.16719 0.34032 99 11 H 1S 0.09846 0.04664 -0.13633 -0.54256 0.05618 100 2S 0.29736 -0.20247 -0.30740 -0.82752 0.06718 101 12 H 1S -0.09824 0.04768 -0.13528 0.54273 -0.05627 102 2S -0.29840 -0.19993 -0.30575 0.82823 -0.06704 103 13 C 1S -0.02844 -0.00252 -0.03868 -0.01351 -0.01247 104 2S -0.38657 -0.05353 -0.80709 -0.18672 -0.28663 105 2PX 0.08551 -0.01481 -0.11800 0.00203 0.15106 106 2PY -0.01168 0.04198 0.04722 -0.04702 -0.01427 107 2PZ -0.12753 0.10718 0.03603 -0.16550 -0.03509 108 3S 1.27745 -0.35663 2.26251 1.55081 0.91789 109 3PX -0.42619 -0.06652 0.04917 -0.38272 -0.81636 110 3PY 0.53879 -0.16788 0.29868 -1.06557 -0.24224 111 3PZ 0.56727 -0.05148 -0.52340 0.43633 0.39269 112 4XX 0.01107 0.00143 0.00534 0.00949 0.00458 113 4YY -0.01725 0.01422 -0.07310 0.01433 -0.01311 114 4ZZ -0.05105 -0.02474 -0.05730 -0.03756 -0.02269 115 4XY 0.00179 0.00969 -0.06094 -0.00513 0.00752 116 4XZ 0.06497 -0.04547 -0.00086 0.04333 0.09960 117 4YZ 0.03502 0.00084 -0.08699 -0.06287 0.00485 118 14 H 1S 0.00095 -0.08626 -0.10641 0.14392 0.08692 119 2S -0.46207 0.24220 -0.36879 -0.08282 -0.02832 120 15 H 1S -0.25532 -0.04342 -0.13650 -0.08295 -0.18539 121 2S -0.49777 0.06843 -0.13560 -0.21005 -0.35700 122 16 C 1S 0.02840 -0.00269 -0.03865 0.01361 0.01254 123 2S 0.38562 -0.05584 -0.80657 0.18862 0.28773 124 2PX -0.08593 -0.01430 -0.11811 -0.00185 -0.15117 125 2PY -0.01183 -0.04197 -0.04730 -0.04682 -0.01422 126 2PZ 0.12814 0.10648 0.03637 0.16533 0.03505 127 3S -1.27799 -0.34973 2.25891 -1.55613 -0.92140 128 3PX 0.42671 -0.06893 0.05042 0.38275 0.81682 129 3PY 0.53923 0.16397 -0.30114 -1.06495 -0.24163 130 3PZ -0.56753 -0.04801 -0.52424 -0.43458 -0.39185 131 4XX -0.01105 0.00151 0.00532 -0.00940 -0.00443 132 4YY 0.01730 0.01410 -0.07309 -0.01420 0.01322 133 4ZZ 0.05083 -0.02506 -0.05725 0.03765 0.02261 134 4XY 0.00166 -0.00972 0.06091 -0.00516 0.00759 135 4XZ -0.06518 -0.04507 -0.00098 -0.04323 -0.09957 136 4YZ 0.03498 -0.00111 0.08688 -0.06308 0.00478 137 17 H 1S -0.00136 -0.08635 -0.10671 -0.14342 -0.08662 138 2S 0.46210 0.23926 -0.36869 0.08324 0.02848 139 18 H 1S 0.25501 -0.04499 -0.13630 0.08334 0.18566 140 2S 0.49823 0.06544 -0.13504 0.21032 0.35751 141 19 O 1S 0.00274 0.01388 0.01445 0.00265 0.00395 142 2S -0.06835 0.27731 0.18840 0.02817 0.01541 143 2PX -0.01851 -0.42863 -0.05338 -0.14087 0.02057 144 2PY 0.03343 0.16088 -0.23460 -0.02792 0.10515 145 2PZ -0.25390 0.11396 0.00013 -0.25003 -0.09668 146 3S -0.38107 -0.66668 -0.37409 -0.15445 -0.48032 147 3PX 0.38298 0.80276 0.10654 0.46081 0.17395 148 3PY 0.01348 -0.27324 0.48022 0.08479 -0.17065 149 3PZ 0.59731 -0.13800 0.11942 0.65430 0.22204 150 4XX -0.03559 0.09340 0.09076 -0.00397 0.08642 151 4YY -0.04331 -0.04845 0.04918 0.00814 -0.01460 152 4ZZ 0.01600 0.19999 0.00762 0.00417 -0.05323 153 4XY -0.00147 0.01902 -0.01807 0.03717 -0.00454 154 4XZ -0.05733 0.05047 0.05263 0.02281 -0.06193 155 4YZ 0.00723 -0.05373 -0.06411 0.03466 -0.00264 156 20 O 1S -0.00264 0.01389 0.01444 -0.00268 -0.00398 157 2S 0.07036 0.27682 0.18832 -0.02866 -0.01559 158 2PX 0.01585 -0.42868 -0.05317 0.14125 -0.02073 159 2PY 0.03232 -0.16112 0.23458 -0.02815 0.10513 160 2PZ 0.25421 0.11260 0.00057 0.24969 0.09646 161 3S 0.37580 -0.66875 -0.37349 0.15550 0.48109 162 3PX -0.37803 0.80487 0.10572 -0.46145 -0.17354 163 3PY 0.01520 0.27329 -0.48005 0.08531 -0.17042 164 3PZ -0.59750 -0.13478 0.11830 -0.65386 -0.22155 165 4XX 0.03637 0.09319 0.09071 0.00370 -0.08662 166 4YY 0.04294 -0.04874 0.04918 -0.00812 0.01469 167 4ZZ -0.01462 0.20006 0.00763 -0.00435 0.05313 168 4XY -0.00154 -0.01896 0.01814 0.03714 -0.00459 169 4XZ 0.05766 0.05009 0.05263 -0.02294 0.06194 170 4YZ 0.00756 0.05375 0.06416 0.03443 -0.00278 171 21 C 1S -0.00010 -0.02222 0.04279 -0.00002 0.00001 172 2S -0.00137 -0.30609 0.74454 -0.00045 0.00020 173 2PX -0.00021 -0.06281 -0.29021 0.00031 0.00012 174 2PY -0.03742 0.00012 0.00000 0.00609 -0.05644 175 2PZ -0.00057 -0.17969 -0.02059 0.00008 0.00000 176 3S 0.00243 0.52507 -1.16632 0.00039 -0.00097 177 3PX -0.00152 -0.47161 0.39184 -0.00018 -0.00018 178 3PY -0.44392 0.00126 -0.00055 -0.60850 -0.11056 179 3PZ 0.00207 0.72151 -0.41074 0.00010 0.00022 180 4XX -0.00007 -0.00505 -0.00723 0.00001 0.00004 181 4YY 0.00017 0.04364 0.11027 -0.00013 -0.00008 182 4ZZ -0.00054 -0.15098 0.01030 0.00007 0.00005 183 4XY 0.00362 -0.00004 0.00004 0.01961 0.07458 184 4XZ -0.00075 -0.20509 0.00414 0.00007 0.00003 185 4YZ 0.07041 -0.00022 0.00003 0.06268 -0.01598 186 22 H 1S 0.00073 0.23480 0.17269 -0.00020 0.00007 187 2S -0.00034 -0.03984 -0.11355 0.00020 0.00031 188 23 H 1S -0.00019 -0.03252 0.16189 -0.00005 0.00008 189 2S -0.00174 -0.59722 0.58142 -0.00025 -0.00006 116 117 118 119 120 V V V V V Eigenvalues -- 1.26439 1.36727 1.37046 1.39833 1.42705 1 1 C 1S 0.01230 0.00336 0.02932 -0.00467 0.01971 2 2S 0.34890 0.08810 0.56116 -0.12298 0.40196 3 2PX 0.10634 0.06355 0.03712 0.02795 0.00539 4 2PY 0.08207 0.00679 -0.01964 -0.06954 -0.02608 5 2PZ 0.10508 0.03906 0.07466 -0.05095 0.09513 6 3S -0.62945 -0.21763 -1.90655 0.03268 -2.71318 7 3PX -0.43456 -0.23016 -0.59521 0.28965 -0.89823 8 3PY -0.20169 -0.02527 -0.41060 0.41237 -1.27139 9 3PZ -0.40447 -0.17319 -0.25607 0.39704 -1.29769 10 4XX -0.00586 -0.15147 0.12167 -0.19835 0.08183 11 4YY 0.06996 0.04889 0.00207 -0.04171 -0.00141 12 4ZZ -0.05183 0.09859 -0.07764 0.22898 -0.07062 13 4XY -0.00320 0.04168 -0.00487 0.02390 0.01592 14 4XZ 0.04868 0.05850 0.05452 -0.06703 -0.00705 15 4YZ -0.01381 -0.05314 0.02871 -0.11103 -0.01236 16 2 C 1S 0.02392 -0.00355 0.00682 0.03049 -0.00200 17 2S 0.22063 -0.04055 0.01154 0.38668 -0.13154 18 2PX 0.09520 0.00141 -0.04859 0.08850 -0.04661 19 2PY -0.00788 -0.08463 0.06419 0.07732 -0.07146 20 2PZ 0.04000 0.00440 0.04322 0.00867 -0.01686 21 3S -0.72267 -0.19809 0.47741 -1.03529 1.48725 22 3PX -0.49293 -0.09082 0.14354 -0.30339 -0.17434 23 3PY 0.42706 0.06582 -0.29280 -0.47403 1.33043 24 3PZ -0.58856 -0.42280 -0.46283 -0.24948 0.27830 25 4XX -0.00533 0.08775 -0.09590 0.19340 -0.03491 26 4YY 0.06305 0.05489 -0.02979 -0.05780 0.06509 27 4ZZ -0.04332 -0.15687 0.12142 -0.07251 0.00198 28 4XY 0.00121 -0.05303 -0.03332 -0.04476 0.05936 29 4XZ 0.07339 0.05159 -0.01913 -0.00071 -0.01865 30 4YZ 0.00015 0.09254 -0.07991 0.16037 -0.08191 31 3 C 1S 0.02392 -0.00360 -0.00676 0.03049 0.00198 32 2S 0.22094 -0.04083 -0.01090 0.38707 0.13120 33 2PX 0.09514 0.00167 0.04871 0.08875 0.04652 34 2PY 0.00764 0.08495 0.06349 -0.07754 -0.07138 35 2PZ 0.03992 0.00415 -0.04318 0.00882 0.01690 36 3S -0.72333 -0.19996 -0.47699 -1.03838 -1.48626 37 3PX -0.49199 -0.09174 -0.14357 -0.30298 0.17455 38 3PY -0.42575 -0.06755 -0.29104 0.47772 1.33015 39 3PZ -0.58815 -0.42003 0.46484 -0.25096 -0.27820 40 4XX -0.00535 0.08831 0.09569 0.19322 0.03474 41 4YY 0.06296 0.05501 0.02931 -0.05803 -0.06506 42 4ZZ -0.04322 -0.15755 -0.12058 -0.07220 -0.00188 43 4XY -0.00110 0.05288 -0.03362 0.04500 0.05941 44 4XZ 0.07337 0.05168 0.01892 -0.00077 0.01856 45 4YZ -0.00024 -0.09306 -0.07961 -0.16047 -0.08179 46 4 C 1S 0.01225 0.00318 -0.02934 -0.00469 -0.01970 47 2S 0.34798 0.08468 -0.56183 -0.12340 -0.40181 48 2PX 0.10637 0.06334 -0.03743 0.02794 -0.00541 49 2PY -0.08212 -0.00689 -0.01945 0.06956 -0.02615 50 2PZ 0.10532 0.03867 -0.07499 -0.05105 -0.09503 51 3S -0.62481 -0.20610 1.90737 0.03763 2.71324 52 3PX -0.43463 -0.22687 0.59710 0.29150 0.89820 53 3PY 0.20082 0.02251 -0.41171 -0.41541 -1.27068 54 3PZ -0.40519 -0.17210 0.25781 0.40024 1.29749 55 4XX -0.00590 -0.15220 -0.12110 -0.19834 -0.08165 56 4YY 0.06995 0.04888 -0.00240 -0.04168 0.00144 57 4ZZ -0.05187 0.09904 0.07740 0.22898 0.07044 58 4XY 0.00329 -0.04172 -0.00458 -0.02389 0.01588 59 4XZ 0.04863 0.05816 -0.05495 -0.06697 0.00709 60 4YZ 0.01382 0.05333 0.02844 0.11095 -0.01241 61 5 H 1S -0.06911 -0.04122 0.01281 0.19096 -0.23540 62 2S -0.22082 -0.14766 -0.04581 0.24106 -0.43640 63 6 H 1S -0.06947 -0.04135 -0.01215 0.19166 0.23522 64 2S -0.22153 -0.14755 0.04716 0.24222 0.43618 65 7 C 1S -0.01131 0.01601 -0.02510 -0.02889 -0.00971 66 2S -0.31854 0.38098 -0.35077 -0.50963 -0.36824 67 2PX 0.13217 -0.07654 0.03660 0.15020 0.07909 68 2PY 0.11109 0.03985 -0.00276 -0.04251 0.06979 69 2PZ 0.01303 0.17769 -0.08856 -0.10662 0.00339 70 3S 0.36103 -0.57345 1.52900 1.15084 1.28425 71 3PX -0.44628 -0.20819 -0.41951 0.05063 0.35551 72 3PY -0.23847 -0.10674 1.91695 -0.10874 -0.33842 73 3PZ -0.24899 -0.51265 0.14334 0.49937 -0.18256 74 4XX -0.14364 -0.02826 -0.15323 -0.13906 0.01104 75 4YY 0.02601 0.05752 0.01351 -0.09255 -0.00072 76 4ZZ 0.02863 -0.01574 0.08857 0.22945 0.00634 77 4XY -0.12677 0.24452 0.03273 -0.07528 -0.01110 78 4XZ -0.04360 0.17077 -0.07220 -0.01108 -0.02495 79 4YZ -0.00765 -0.10540 0.00083 -0.09705 -0.09742 80 8 H 1S -0.00552 -0.04416 0.14592 -0.04202 -0.15838 81 2S -0.37768 -0.19486 0.29984 -0.02663 -0.29771 82 9 C 1S -0.01130 0.01617 0.02497 -0.02892 0.00974 83 2S -0.31822 0.38316 0.34779 -0.50961 0.36858 84 2PX 0.13195 -0.07680 -0.03590 0.15001 -0.07917 85 2PY -0.11106 -0.03980 -0.00241 0.04259 0.06975 86 2PZ 0.01295 0.17819 0.08735 -0.10669 -0.00335 87 3S 0.36076 -0.58274 -1.52418 1.15175 -1.28513 88 3PX -0.44498 -0.20522 0.42072 0.05018 -0.35557 89 3PY 0.23828 0.11820 1.91616 0.10592 -0.33849 90 3PZ -0.24811 -0.51324 -0.13994 0.49903 0.18226 91 4XX -0.14373 -0.02734 0.15324 -0.13945 -0.01114 92 4YY 0.02602 0.05746 -0.01398 -0.09251 0.00075 93 4ZZ 0.02878 -0.01626 -0.08819 0.22968 -0.00627 94 4XY 0.12675 -0.24429 0.03438 0.07524 -0.01122 95 4XZ -0.04356 0.17124 0.07113 -0.01110 0.02498 96 4YZ 0.00764 0.10540 0.00026 0.09713 -0.09736 97 10 H 1S -0.00523 -0.04499 -0.14567 -0.04182 0.15844 98 2S -0.37733 -0.19652 -0.29866 -0.02616 0.29769 99 11 H 1S 0.24026 -0.07954 0.12307 0.04781 -0.16434 100 2S 0.14684 0.05408 0.12022 -0.05647 -0.33930 101 12 H 1S 0.24053 -0.08021 -0.12269 0.04844 0.16423 102 2S 0.14727 0.05355 -0.12092 -0.05552 0.33928 103 13 C 1S -0.04203 -0.03916 0.02447 0.00598 -0.02051 104 2S -0.63865 -0.61852 0.27625 0.37894 -0.22971 105 2PX 0.18533 -0.11472 -0.14668 -0.00634 -0.08320 106 2PY -0.01366 0.10179 0.05186 -0.06511 -0.01092 107 2PZ 0.00046 0.20142 0.08203 -0.15556 -0.03362 108 3S 1.87601 1.34097 -1.31973 0.00904 1.58447 109 3PX -0.37858 0.23082 0.85106 -0.05331 0.28327 110 3PY 0.53836 0.18709 0.30512 0.18139 -0.32707 111 3PZ -0.11588 -0.40932 -0.29462 -0.02077 -0.36244 112 4XX -0.07913 -0.08729 -0.02631 -0.07007 -0.05192 113 4YY -0.04831 -0.05725 -0.01084 0.00787 0.00260 114 4ZZ 0.01806 0.07259 0.07485 0.09484 0.03736 115 4XY 0.09062 0.07423 0.04399 0.07255 0.02514 116 4XZ -0.00963 -0.00447 -0.08845 0.00125 -0.00849 117 4YZ -0.01383 0.13585 0.04068 0.00560 -0.02381 118 14 H 1S -0.15622 -0.17630 -0.07040 -0.03540 -0.13015 119 2S -0.12916 -0.30990 -0.06077 0.14641 -0.17665 120 15 H 1S -0.17115 -0.21585 0.17327 0.02048 -0.00127 121 2S -0.47108 0.11275 0.39295 0.00439 0.05604 122 16 C 1S -0.04200 -0.03932 -0.02421 0.00605 0.02051 123 2S -0.63813 -0.62029 -0.27188 0.37974 0.22957 124 2PX 0.18522 -0.11387 0.14731 -0.00642 0.08326 125 2PY 0.01361 -0.10144 0.05252 0.06499 -0.01099 126 2PZ 0.00064 0.20092 -0.08342 -0.15532 0.03374 127 3S 1.87360 1.34937 1.31143 0.00361 -1.58495 128 3PX -0.37781 0.22575 -0.85241 -0.05265 -0.28352 129 3PY -0.53939 -0.18545 0.30626 -0.18255 -0.32665 130 3PZ -0.11661 -0.40751 0.29667 -0.02036 0.36252 131 4XX -0.07913 -0.08717 0.02662 -0.07002 0.05197 132 4YY -0.04829 -0.05724 0.01123 0.00786 -0.00257 133 4ZZ 0.01809 0.07222 -0.07508 0.09487 -0.03746 134 4XY -0.09062 -0.07397 0.04422 -0.07257 0.02527 135 4XZ -0.00977 -0.00399 0.08841 0.00103 0.00862 136 4YZ 0.01380 -0.13561 0.04153 -0.00571 -0.02391 137 17 H 1S -0.15631 -0.17595 0.07143 -0.03519 0.13023 138 2S -0.12885 -0.30957 0.06295 0.14664 0.17675 139 18 H 1S -0.17091 -0.21694 -0.17188 0.02062 0.00126 140 2S -0.47062 0.11033 -0.39345 0.00492 -0.05603 141 19 O 1S 0.01454 -0.01718 -0.00032 0.01508 -0.01367 142 2S 0.05292 -0.18643 0.11953 0.14214 -0.27649 143 2PX 0.21545 -0.03848 -0.30923 -0.07737 0.05407 144 2PY 0.04591 -0.02574 0.10727 0.03026 0.03014 145 2PZ 0.10996 0.10963 -0.23850 -0.01657 0.19739 146 3S -0.51435 0.73183 -0.07997 -0.51148 0.78456 147 3PX -0.58247 -0.02660 0.94730 0.49629 -0.27098 148 3PY 0.07579 -0.04391 -0.50107 -0.07257 -0.00224 149 3PZ -0.39572 -0.27633 0.86095 0.18008 -0.64950 150 4XX 0.11647 -0.05522 -0.01901 0.19811 -0.23075 151 4YY -0.11174 0.05164 -0.03179 0.00866 -0.05940 152 4ZZ 0.09469 -0.18525 0.12851 -0.06382 0.07486 153 4XY -0.06691 0.09005 0.06554 0.06207 0.20190 154 4XZ -0.02397 -0.00057 0.10046 -0.04662 -0.06400 155 4YZ -0.07707 0.01162 0.05900 -0.12317 -0.19159 156 20 O 1S 0.01454 -0.01718 0.00045 0.01510 0.01366 157 2S 0.05288 -0.18721 -0.11822 0.14260 0.27641 158 2PX 0.21549 -0.03658 0.30935 -0.07794 -0.05403 159 2PY -0.04580 0.02641 0.10714 -0.03038 0.03014 160 2PZ 0.11018 0.11116 0.23787 -0.01695 -0.19734 161 3S -0.51387 0.73256 0.07494 -0.51243 -0.78431 162 3PX -0.58281 -0.03246 -0.94652 0.49807 0.27067 163 3PY -0.07601 0.04083 -0.50148 0.07323 -0.00223 164 3PZ -0.39624 -0.28176 -0.85911 0.18149 0.64916 165 4XX 0.11634 -0.05515 0.01958 0.19796 0.23079 166 4YY -0.11170 0.05181 0.03149 0.00875 0.05930 167 4ZZ 0.09475 -0.18601 -0.12745 -0.06343 -0.07487 168 4XY 0.06691 -0.08965 0.06599 -0.06222 0.20189 169 4XZ -0.02393 -0.00116 -0.10051 -0.04638 0.06393 170 4YZ 0.07715 -0.01129 0.05921 0.12308 -0.19159 171 21 C 1S -0.05236 -0.00936 0.00005 0.02836 -0.00001 172 2S -0.82046 0.04669 0.00010 0.32652 -0.00017 173 2PX -0.05159 0.02869 -0.00013 -0.04112 0.00001 174 2PY -0.00004 -0.00054 -0.17749 0.00013 0.06158 175 2PZ 0.00187 0.03013 -0.00007 0.01052 -0.00003 176 3S 2.59777 -0.03981 -0.00051 -1.08402 0.00062 177 3PX 0.02730 -0.30914 0.00112 0.26549 -0.00015 178 3PY -0.00020 -0.00304 -0.98906 0.00077 0.27156 179 3PZ -0.30550 0.12322 -0.00024 0.05736 0.00003 180 4XX -0.08368 0.07471 -0.00018 0.08341 0.00001 181 4YY 0.10587 -0.07446 0.00027 -0.00383 0.00005 182 4ZZ -0.08515 -0.01013 -0.00003 -0.05403 -0.00006 183 4XY 0.00006 0.00024 0.06790 0.00003 -0.36299 184 4XZ -0.07623 0.12741 -0.00042 -0.04464 0.00004 185 4YZ -0.00003 0.00051 0.16869 -0.00023 0.29109 186 22 H 1S -0.23103 0.05453 -0.00014 0.04443 -0.00003 187 2S -0.48217 0.12575 -0.00040 -0.00444 -0.00002 188 23 H 1S -0.24467 -0.12867 0.00048 0.14244 -0.00008 189 2S -0.15170 0.08197 -0.00015 0.16885 -0.00013 121 122 123 124 125 V V V V V Eigenvalues -- 1.43216 1.43860 1.47574 1.49204 1.52643 1 1 C 1S 0.00002 0.03418 0.00419 -0.00385 0.00339 2 2S -0.06214 0.63121 -0.15363 -0.09938 -0.13748 3 2PX 0.05033 0.00824 -0.08897 -0.03801 -0.19639 4 2PY -0.06091 0.00137 -0.08891 -0.00147 -0.07038 5 2PZ -0.08087 0.14302 -0.10383 -0.05479 -0.03977 6 3S -0.35176 -4.16435 -0.46443 1.29718 -0.48124 7 3PX 0.08054 -1.46191 0.15039 0.99529 0.17955 8 3PY 0.49547 -2.49549 0.54065 -0.16325 0.59550 9 3PZ 0.27297 -2.11347 0.14327 1.13883 0.31844 10 4XX -0.21112 0.12366 0.07428 0.14263 0.17046 11 4YY 0.00850 -0.00992 0.00942 -0.01635 -0.07030 12 4ZZ 0.16867 -0.11311 -0.07827 -0.12415 -0.07486 13 4XY -0.03954 0.01268 -0.09504 0.01633 0.42480 14 4XZ 0.00129 0.00788 -0.00432 0.04651 0.09816 15 4YZ -0.03353 -0.02762 0.17961 0.03399 -0.26611 16 2 C 1S -0.00106 -0.00084 -0.03063 0.03113 -0.00608 17 2S 0.01589 -0.20940 -0.35370 0.64126 0.04250 18 2PX 0.05000 -0.19430 -0.06781 0.11833 -0.00950 19 2PY 0.07900 -0.06709 0.03645 0.04190 0.03939 20 2PZ -0.00591 -0.09654 0.03729 -0.03274 0.02641 21 3S -0.02035 2.14011 1.31258 -2.40590 -0.17765 22 3PX -0.27393 0.16773 -0.12654 0.12801 -0.23784 23 3PY -0.49307 1.88754 -0.33184 -0.76022 -0.54519 24 3PZ -0.38716 0.68936 0.03786 0.54785 -0.83994 25 4XX 0.14737 -0.03055 -0.03531 -0.20758 0.05015 26 4YY -0.04478 0.07792 0.03741 0.07438 0.00711 27 4ZZ -0.11630 -0.00319 -0.03373 0.14439 -0.06456 28 4XY 0.01059 0.03766 0.25412 0.00255 0.01531 29 4XZ 0.10687 -0.01961 0.18617 -0.00473 0.01445 30 4YZ 0.10241 -0.14876 -0.08574 -0.09061 -0.06501 31 3 C 1S -0.00106 0.00078 -0.03063 -0.03114 -0.00606 32 2S 0.01625 0.20862 -0.35365 -0.64137 0.04282 33 2PX 0.05033 0.19402 -0.06787 -0.11831 -0.00945 34 2PY -0.07919 -0.06689 -0.03654 0.04191 -0.03943 35 2PZ -0.00572 0.09658 0.03728 0.03274 0.02641 36 3S -0.02417 -2.13790 1.31308 2.40636 -0.17855 37 3PX -0.27395 -0.16698 -0.12616 -0.12812 -0.23799 38 3PY 0.49697 1.88664 0.33204 -0.76040 0.54545 39 3PZ -0.38844 -0.68851 0.03810 -0.54802 -0.83970 40 4XX 0.14745 0.03007 -0.03524 0.20764 0.05017 41 4YY -0.04501 -0.07784 0.03736 -0.07443 0.00716 42 4ZZ -0.11624 0.00351 -0.03373 -0.14441 -0.06462 43 4XY -0.01039 0.03764 -0.25406 0.00265 -0.01535 44 4XZ 0.10687 0.01945 0.18616 0.00468 0.01449 45 4YZ -0.10271 -0.14834 0.08580 -0.09067 0.06500 46 4 C 1S -0.00004 -0.03417 0.00420 0.00385 0.00339 47 2S -0.06329 -0.63096 -0.15332 0.09939 -0.13749 48 2PX 0.05032 -0.00836 -0.08894 0.03794 -0.19639 49 2PY 0.06090 0.00121 0.08887 -0.00142 0.07033 50 2PZ -0.08110 -0.14283 -0.10375 0.05475 -0.03981 51 3S -0.34371 4.16486 -0.46537 -1.29774 -0.48062 52 3PX 0.08333 1.46191 0.15007 -0.99530 0.17999 53 3PY -0.50002 -2.49387 -0.53984 -0.16387 -0.59551 54 3PZ 0.27696 2.11293 0.14281 -1.13871 0.31888 55 4XX -0.21136 -0.12305 0.07431 -0.14263 0.17058 56 4YY 0.00853 0.00996 0.00940 0.01632 -0.07035 57 4ZZ 0.16888 0.11254 -0.07827 0.12421 -0.07494 58 4XY 0.03954 0.01265 0.09506 0.01610 -0.42475 59 4XZ 0.00128 -0.00777 -0.00427 -0.04650 0.09820 60 4YZ 0.03350 -0.02785 -0.17962 0.03411 0.26616 61 5 H 1S 0.16990 -0.44280 0.09245 0.12974 0.09589 62 2S 0.18538 -0.85251 0.23722 0.35054 0.29633 63 6 H 1S 0.17071 0.44234 0.09232 -0.12971 0.09593 64 2S 0.18689 0.85198 0.23695 -0.35038 0.29647 65 7 C 1S -0.00379 0.01662 0.00717 -0.02111 -0.00046 66 2S 0.00430 -0.08807 0.14038 -0.09077 0.17233 67 2PX 0.01515 0.10450 -0.06916 -0.00590 -0.07966 68 2PY -0.03594 0.01784 0.00623 0.03431 -0.05616 69 2PZ 0.01497 -0.08278 0.02822 -0.02018 0.02919 70 3S -0.11267 -0.18944 -0.34494 -0.74557 -0.30797 71 3PX -0.06450 -0.01937 0.08187 -0.98311 0.21253 72 3PY 0.12096 -0.28158 0.09887 -0.90160 0.22913 73 3PZ -0.07439 0.57116 -0.02758 -0.70269 0.03666 74 4XX 0.21516 0.10721 -0.09944 -0.02328 -0.07297 75 4YY -0.00052 0.00407 0.03981 -0.00396 0.03298 76 4ZZ -0.22878 -0.06494 0.04312 -0.06351 0.00141 77 4XY -0.14661 0.01635 0.06083 0.00403 -0.02554 78 4XZ -0.02637 -0.04679 0.02053 0.01962 0.01797 79 4YZ 0.19399 0.04280 -0.07855 -0.04871 0.01809 80 8 H 1S -0.01361 0.10271 0.05900 -0.24375 0.04619 81 2S 0.03306 0.14213 0.06957 -0.38016 0.11097 82 9 C 1S -0.00382 -0.01656 0.00715 0.02111 -0.00048 83 2S 0.00448 0.08885 0.14025 0.09085 0.17222 84 2PX 0.01493 -0.10473 -0.06916 0.00588 -0.07966 85 2PY 0.03604 0.01773 -0.00618 0.03437 0.05613 86 2PZ 0.01502 0.08289 0.02819 0.02016 0.02917 87 3S -0.11223 0.18781 -0.34402 0.74534 -0.30806 88 3PX -0.06452 0.01936 0.08188 0.98319 0.21198 89 3PY -0.12248 -0.28166 -0.09979 -0.90168 -0.22865 90 3PZ -0.07481 -0.57176 -0.02727 0.70292 0.03634 91 4XX 0.21490 -0.10739 -0.09950 0.02317 -0.07300 92 4YY -0.00058 -0.00392 0.03983 0.00395 0.03297 93 4ZZ -0.22854 0.06502 0.04314 0.06363 0.00139 94 4XY 0.14661 0.01600 -0.06085 0.00412 0.02555 95 4XZ -0.02634 0.04685 0.02053 -0.01961 0.01798 96 4YZ -0.19403 0.04298 0.07855 -0.04873 -0.01806 97 10 H 1S -0.01359 -0.10262 0.05907 0.24376 0.04604 98 2S 0.03324 -0.14216 0.06981 0.38031 0.11074 99 11 H 1S -0.06494 -0.25070 -0.19622 -0.00861 -0.13873 100 2S -0.22058 -0.43208 -0.27314 0.00664 -0.19657 101 12 H 1S -0.06435 0.25052 -0.19613 0.00855 -0.13871 102 2S -0.21958 0.43215 -0.27300 -0.00666 -0.19651 103 13 C 1S -0.00880 -0.01123 0.02546 -0.00801 -0.01518 104 2S -0.07699 -0.10899 0.31944 -0.14574 -0.17842 105 2PX -0.11652 -0.14117 -0.01973 0.00554 -0.05066 106 2PY -0.01542 -0.00977 -0.01879 0.03491 0.04835 107 2PZ -0.02691 -0.05490 0.00830 0.10758 -0.09708 108 3S 0.60815 1.66146 -0.92387 -0.13117 0.98749 109 3PX 0.27317 0.75661 0.15962 -0.29062 0.03770 110 3PY 0.14005 -0.05726 -0.25722 0.06409 0.19491 111 3PZ -0.15613 -0.73090 0.07818 0.12541 -0.26386 112 4XX -0.08189 -0.09640 -0.16003 0.01249 0.03912 113 4YY -0.02743 -0.00408 0.03117 -0.01737 0.05391 114 4ZZ 0.09965 0.10350 0.15508 -0.01153 -0.09865 115 4XY 0.16100 0.02391 0.28761 0.04554 0.05579 116 4XZ -0.09809 -0.01789 -0.20211 -0.06229 -0.13138 117 4YZ -0.04305 -0.00990 -0.06549 0.02531 -0.19129 118 14 H 1S -0.01764 -0.18241 0.06179 -0.03251 -0.07633 119 2S -0.28508 -0.32798 0.15948 0.17309 -0.09892 120 15 H 1S -0.01874 0.13087 0.14744 -0.17138 -0.01185 121 2S 0.07839 0.20105 0.12133 -0.03231 -0.03449 122 16 C 1S -0.00877 0.01125 0.02547 0.00801 -0.01519 123 2S -0.07672 0.10880 0.31940 0.14593 -0.17872 124 2PX -0.11634 0.14132 -0.01983 -0.00554 -0.05064 125 2PY 0.01537 -0.00995 0.01877 0.03491 -0.04838 126 2PZ -0.02675 0.05518 0.00837 -0.10764 -0.09701 127 3S 0.60457 -1.66315 -0.92383 0.13092 0.98814 128 3PX 0.27234 -0.75711 0.16027 0.29073 0.03771 129 3PY -0.14052 -0.05618 0.25687 0.06399 -0.19485 130 3PZ -0.15508 0.73105 0.07764 -0.12538 -0.26380 131 4XX -0.08171 0.09656 -0.16000 -0.01249 0.03921 132 4YY -0.02741 0.00417 0.03121 0.01740 0.05398 133 4ZZ 0.09945 -0.10376 0.15503 0.01151 -0.09881 134 4XY -0.16098 0.02422 -0.28768 0.04552 -0.05581 135 4XZ -0.09814 0.01809 -0.20218 0.06223 -0.13134 136 4YZ 0.04302 -0.01002 0.06548 0.02540 0.19127 137 17 H 1S -0.01738 0.18260 0.06170 0.03245 -0.07643 138 2S -0.28448 0.32836 0.15927 -0.17295 -0.09891 139 18 H 1S -0.01888 -0.13082 0.14755 0.17147 -0.01195 140 2S 0.07826 -0.20100 0.12159 0.03236 -0.03456 141 19 O 1S -0.00041 0.00259 -0.00128 0.05076 0.01114 142 2S -0.04581 -0.00012 0.00734 0.82334 0.14850 143 2PX 0.08907 0.12799 0.00101 0.02280 0.03664 144 2PY -0.02580 -0.04643 -0.00153 -0.19768 -0.05594 145 2PZ -0.02719 0.03061 0.04207 0.07317 -0.00274 146 3S 0.09544 0.03295 -0.00509 -2.36695 -0.47498 147 3PX -0.27669 -0.39629 -0.05295 -0.04342 -0.15549 148 3PY 0.10000 0.14681 0.02822 0.79115 0.27378 149 3PZ 0.13869 -0.08185 -0.17970 -0.16072 -0.03700 150 4XX -0.22350 0.16257 0.08904 0.13918 0.05497 151 4YY 0.02324 0.01318 -0.04501 0.39742 0.04822 152 4ZZ 0.15838 -0.16979 -0.04356 0.10224 0.01048 153 4XY -0.08477 -0.11682 0.01310 0.03642 -0.01814 154 4XZ 0.08437 -0.00775 -0.03149 0.15582 0.03344 155 4YZ 0.12884 0.05689 -0.06728 -0.03021 -0.01965 156 20 O 1S -0.00041 -0.00261 -0.00128 -0.05075 0.01117 157 2S -0.04560 -0.00005 0.00733 -0.82328 0.14890 158 2PX 0.08872 -0.12805 0.00094 -0.02273 0.03664 159 2PY 0.02571 -0.04643 0.00151 -0.19767 0.05604 160 2PZ -0.02737 -0.03051 0.04201 -0.07311 -0.00269 161 3S 0.09504 -0.03219 -0.00490 2.36672 -0.47612 162 3PX -0.27565 0.39607 -0.05276 0.04325 -0.15553 163 3PY -0.09959 0.14690 -0.02805 0.79102 -0.27419 164 3PZ 0.13936 0.08127 -0.17946 0.16047 -0.03707 165 4XX -0.22365 -0.16248 0.08904 -0.13911 0.05503 166 4YY 0.02321 -0.01323 -0.04502 -0.39742 0.04843 167 4ZZ 0.15870 0.16958 -0.04357 -0.10226 0.01050 168 4XY 0.08470 -0.11689 -0.01308 0.03638 0.01812 169 4XZ 0.08447 0.00769 -0.03144 -0.15585 0.03351 170 4YZ -0.12887 0.05698 0.06723 -0.03010 0.01965 171 21 C 1S 0.00074 -0.00002 -0.00743 0.00000 -0.00682 172 2S 0.01642 -0.00024 -0.12544 -0.00006 -0.07196 173 2PX -0.00489 0.00004 0.01572 -0.00002 -0.06208 174 2PY 0.00007 0.03478 0.00004 0.22520 -0.00007 175 2PZ 0.03081 -0.00004 -0.04163 -0.00002 -0.01871 176 3S 0.03825 0.00071 0.46518 0.00033 0.66545 177 3PX 0.12279 -0.00033 -0.11293 0.00006 0.01765 178 3PY 0.00041 0.28270 0.00015 0.72633 -0.00020 179 3PZ -0.34182 0.00025 0.18417 -0.00011 -0.18303 180 4XX -0.09717 0.00003 0.02630 0.00000 -0.03334 181 4YY 0.02023 -0.00006 0.02671 -0.00002 0.04151 182 4ZZ 0.08014 0.00001 -0.04831 0.00002 -0.00089 183 4XY 0.00005 0.21198 -0.00005 -0.06646 0.00002 184 4XZ 0.03034 -0.00002 -0.04432 0.00002 0.03235 185 4YZ -0.00014 -0.27125 0.00000 -0.09130 0.00003 186 22 H 1S -0.02910 -0.00001 -0.03791 -0.00004 -0.03858 187 2S -0.02216 0.00005 -0.00246 -0.00008 -0.13442 188 23 H 1S 0.01684 -0.00012 -0.03690 0.00000 -0.03041 189 2S 0.19138 -0.00028 -0.23560 -0.00006 -0.00643 126 127 128 129 130 V V V V V Eigenvalues -- 1.58529 1.63999 1.66109 1.72044 1.72342 1 1 C 1S 0.00886 0.01621 0.01320 0.00181 0.00714 2 2S 0.08477 0.44147 0.29767 0.04310 0.01887 3 2PX -0.01928 0.14540 0.08121 0.00711 -0.00714 4 2PY -0.03671 0.02995 -0.00642 0.10097 0.03018 5 2PZ -0.01439 0.03088 0.01756 -0.01873 -0.04830 6 3S -0.58688 -1.82275 -1.23431 0.06915 -0.30103 7 3PX -0.22989 -1.09009 -0.48677 -0.06785 -0.19692 8 3PY 0.24851 -0.85237 -0.67235 -0.29125 -0.08683 9 3PZ -0.11429 -1.25660 -0.61036 -0.08899 -0.08361 10 4XX -0.04510 -0.24388 -0.08630 -0.01726 -0.17763 11 4YY 0.03289 0.01239 -0.00089 -0.09012 -0.00040 12 4ZZ 0.04315 0.20701 0.08507 0.11998 0.20275 13 4XY 0.07910 -0.01588 0.01732 -0.12182 -0.03198 14 4XZ 0.03926 0.06685 0.03820 -0.04707 -0.02551 15 4YZ 0.04069 -0.09580 -0.05269 0.01509 0.00590 16 2 C 1S -0.06584 0.00887 0.02091 -0.00380 -0.00654 17 2S -0.86141 0.21313 0.24325 0.00565 -0.14052 18 2PX -0.12195 0.04612 0.02963 0.01770 0.00297 19 2PY 0.03390 0.05603 0.01737 0.01737 -0.04924 20 2PZ 0.06051 -0.11514 -0.03247 0.09036 -0.03212 21 3S 2.89465 0.70024 -0.02512 0.21411 0.44716 22 3PX 0.56275 -0.18150 -0.19377 0.07348 0.04836 23 3PY -0.24687 0.40105 0.29753 0.31181 0.56019 24 3PZ 0.09275 0.11806 0.17422 0.12357 -0.11864 25 4XX 0.01473 0.21307 0.09798 0.05657 0.09141 26 4YY -0.05883 -0.01229 0.03551 -0.02384 -0.08410 27 4ZZ -0.01478 -0.20043 -0.09830 -0.01144 0.00682 28 4XY -0.13109 -0.18228 -0.08479 -0.04362 -0.02068 29 4XZ -0.08617 0.04661 -0.01104 -0.09254 -0.04617 30 4YZ 0.10423 0.21155 0.09612 -0.16257 0.01207 31 3 C 1S -0.06585 -0.00882 -0.02090 -0.00381 -0.00653 32 2S -0.86167 -0.21254 -0.24307 0.00561 -0.14039 33 2PX -0.12202 -0.04605 -0.02962 0.01772 0.00293 34 2PY -0.03379 0.05601 0.01735 -0.01731 0.04928 35 2PZ 0.06055 0.11513 0.03247 0.09034 -0.03221 36 3S 2.89516 -0.70218 0.02452 0.21463 0.44603 37 3PX 0.56281 0.18110 0.19359 0.07330 0.04819 38 3PY 0.24607 0.40139 0.29766 -0.31225 -0.56001 39 3PZ 0.09323 -0.11829 -0.17434 0.12350 -0.11891 40 4XX 0.01448 -0.21304 -0.09794 0.05656 0.09134 41 4YY -0.05875 0.01234 -0.03550 -0.02375 -0.08409 42 4ZZ -0.01457 0.20037 0.09825 -0.01152 0.00683 43 4XY 0.13097 -0.18246 -0.08484 0.04368 0.02073 44 4XZ -0.08632 -0.04652 0.01110 -0.09258 -0.04602 45 4YZ -0.10399 0.21168 0.09618 0.16255 -0.01199 46 4 C 1S 0.00886 -0.01622 -0.01320 0.00182 0.00715 47 2S 0.08472 -0.44152 -0.29771 0.04329 0.01888 48 2PX -0.01939 -0.14541 -0.08123 0.00715 -0.00718 49 2PY 0.03677 0.02993 -0.00644 -0.10094 -0.03020 50 2PZ -0.01438 -0.03085 -0.01758 -0.01871 -0.04833 51 3S -0.58766 1.82310 1.23437 0.06799 -0.30105 52 3PX -0.22957 1.09049 0.48698 -0.06838 -0.19692 53 3PY -0.24784 -0.85207 -0.67225 0.29156 0.08672 54 3PZ -0.11419 1.25689 0.61056 -0.08957 -0.08353 55 4XX -0.04482 0.24399 0.08632 -0.01729 -0.17758 56 4YY 0.03283 -0.01245 0.00086 -0.09010 -0.00041 57 4ZZ 0.04294 -0.20710 -0.08506 0.11999 0.20269 58 4XY -0.07917 -0.01585 0.01733 0.12181 0.03198 59 4XZ 0.03924 -0.06685 -0.03821 -0.04704 -0.02544 60 4YZ -0.04075 -0.09576 -0.05268 -0.01506 -0.00589 61 5 H 1S -0.02225 -0.27174 -0.14156 -0.03418 -0.03779 62 2S 0.01963 -0.52925 -0.24159 -0.09394 -0.04110 63 6 H 1S -0.02223 0.27183 0.14161 -0.03427 -0.03780 64 2S 0.01967 0.52933 0.24165 -0.09413 -0.04106 65 7 C 1S 0.04040 -0.01153 -0.02963 0.00008 0.02806 66 2S 0.60423 -0.17845 -0.43704 -0.06988 0.23473 67 2PX -0.05267 0.03004 0.15245 0.05049 -0.06221 68 2PY -0.06551 -0.02311 0.05146 -0.06825 -0.02254 69 2PZ 0.00407 0.03321 -0.03688 -0.00790 0.05290 70 3S -1.95119 0.16217 1.51103 0.29696 -1.27143 71 3PX -0.02037 -0.73273 -0.44831 0.16641 -0.10982 72 3PY 0.80108 0.35654 -0.20492 0.04418 0.70151 73 3PZ -0.31332 -0.42159 -0.50431 0.12475 0.00448 74 4XX -0.13149 0.09410 -0.25047 0.00279 0.10739 75 4YY 0.01157 -0.00610 -0.00873 0.02812 -0.02764 76 4ZZ 0.14558 -0.11797 0.23971 -0.03009 -0.03001 77 4XY -0.13905 0.06847 -0.04770 0.04253 0.33936 78 4XZ -0.05059 -0.04509 0.06151 0.05943 -0.19663 79 4YZ 0.14716 -0.01672 -0.15471 0.04113 -0.13426 80 8 H 1S 0.16764 -0.00470 -0.34684 -0.04657 0.33511 81 2S 0.33027 -0.10417 -0.44359 0.02340 0.31114 82 9 C 1S 0.04041 0.01150 0.02962 0.00008 0.02804 83 2S 0.60442 0.17808 0.43686 -0.06985 0.23459 84 2PX -0.05272 -0.03002 -0.15245 0.05051 -0.06220 85 2PY 0.06547 -0.02313 0.05150 0.06823 0.02246 86 2PZ 0.00401 -0.03319 0.03689 -0.00789 0.05294 87 3S -1.95204 -0.16093 -1.51061 0.29667 -1.27095 88 3PX -0.02004 0.73273 0.44835 0.16617 -0.11003 89 3PY -0.80051 0.35707 -0.20481 -0.04387 -0.70111 90 3PZ -0.31279 0.42169 0.50446 0.12435 0.00419 91 4XX -0.13150 -0.09404 0.25051 0.00275 0.10735 92 4YY 0.01154 0.00610 0.00870 0.02811 -0.02758 93 4ZZ 0.14565 0.11786 -0.23974 -0.03005 -0.03007 94 4XY 0.13909 0.06845 -0.04776 -0.04250 -0.33932 95 4XZ -0.05063 0.04515 -0.06148 0.05947 -0.19649 96 4YZ -0.14718 -0.01665 -0.15471 -0.04111 0.13430 97 10 H 1S 0.16772 0.00458 0.34684 -0.04666 0.33495 98 2S 0.33039 0.10396 0.44356 0.02320 0.31078 99 11 H 1S -0.40046 0.01183 -0.04640 0.09528 0.09150 100 2S -0.42910 -0.12549 -0.12482 0.08827 0.24731 101 12 H 1S -0.40061 -0.01165 0.04646 0.09528 0.09144 102 2S -0.42932 0.12556 0.12483 0.08811 0.24728 103 13 C 1S 0.02593 -0.00195 -0.01448 0.01469 0.00465 104 2S 0.33640 -0.04616 -0.26303 0.19175 0.08250 105 2PX 0.02974 -0.06849 -0.04866 0.04068 0.00005 106 2PY 0.00506 0.00565 -0.01055 0.07047 -0.04917 107 2PZ 0.05335 0.03426 0.02591 -0.06385 -0.05708 108 3S -1.45058 0.34969 0.94818 -0.57981 -0.13849 109 3PX 0.02140 0.41021 0.21787 -0.11525 0.01428 110 3PY -0.48955 -0.20960 -0.30299 -0.12952 0.17199 111 3PZ 0.32310 -0.20134 -0.00170 0.24902 0.19605 112 4XX -0.03704 -0.00069 0.00058 -0.04793 0.08653 113 4YY 0.01482 0.02180 0.01095 0.20154 0.05128 114 4ZZ 0.03329 -0.01291 -0.01288 -0.13285 -0.14687 115 4XY -0.00071 -0.05658 -0.00545 0.04789 -0.05444 116 4XZ 0.12914 -0.07521 -0.04112 -0.07503 -0.04511 117 4YZ 0.21143 -0.06642 -0.06014 0.10752 -0.20472 118 14 H 1S 0.10231 -0.11413 -0.05489 0.01345 0.05438 119 2S 0.14280 -0.01870 -0.21783 0.17260 -0.08202 120 15 H 1S 0.13101 0.04096 -0.04356 0.00959 0.03378 121 2S 0.13312 0.18516 0.02267 -0.03764 -0.05592 122 16 C 1S 0.02591 0.00193 0.01448 0.01470 0.00473 123 2S 0.33616 0.04595 0.26297 0.19187 0.08350 124 2PX 0.02978 0.06848 0.04865 0.04067 0.00004 125 2PY -0.00504 0.00559 -0.01057 -0.07048 0.04911 126 2PZ 0.05335 -0.03428 -0.02592 -0.06388 -0.05715 127 3S -1.44920 -0.34872 -0.94784 -0.58001 -0.14212 128 3PX 0.02077 -0.41040 -0.21791 -0.11534 0.01448 129 3PY 0.48967 -0.20971 -0.30306 0.12960 -0.17257 130 3PZ 0.32272 0.20096 0.00163 0.24905 0.19646 131 4XX -0.03714 0.00066 -0.00063 -0.04794 0.08660 132 4YY 0.01472 -0.02183 -0.01094 0.20151 0.05132 133 4ZZ 0.03348 0.01296 0.01292 -0.13280 -0.14695 134 4XY 0.00066 -0.05655 -0.00546 -0.04792 0.05447 135 4XZ 0.12914 0.07510 0.04104 -0.07502 -0.04497 136 4YZ -0.21143 -0.06632 -0.06007 -0.10756 0.20458 137 17 H 1S 0.10229 0.11404 0.05489 0.01356 0.05460 138 2S 0.14289 0.01880 0.21779 0.17252 -0.08184 139 18 H 1S 0.13088 -0.04107 0.04353 0.00962 0.03406 140 2S 0.13296 -0.18522 -0.02269 -0.03763 -0.05564 141 19 O 1S -0.00354 0.02179 -0.00015 0.05704 -0.00351 142 2S -0.06710 0.45283 -0.05956 0.81997 0.01045 143 2PX 0.13680 -0.07078 0.01650 0.03086 0.04635 144 2PY -0.08827 -0.05000 0.02750 -0.07823 -0.15144 145 2PZ 0.12576 -0.05569 0.10642 -0.02428 0.07608 146 3S 0.23675 -1.24102 0.04523 -2.75027 0.08887 147 3PX -0.73367 0.36001 -0.25328 -0.19701 -0.55412 148 3PY 0.42513 0.15267 0.05206 0.89567 0.48394 149 3PZ -0.60154 0.22898 -0.24523 -0.12234 -0.58458 150 4XX 0.00874 0.20353 -0.27269 0.14543 0.00298 151 4YY -0.08101 0.11503 0.10911 0.38275 -0.10190 152 4ZZ 0.02454 -0.01753 0.14051 0.03616 0.11400 153 4XY 0.01820 0.13344 -0.15334 0.04194 -0.14756 154 4XZ -0.05819 0.10996 0.01006 0.24451 -0.08122 155 4YZ -0.08769 -0.15772 0.29334 -0.07021 -0.05611 156 20 O 1S -0.00354 -0.02179 0.00016 0.05705 -0.00351 157 2S -0.06714 -0.45276 0.05974 0.82003 0.01041 158 2PX 0.13682 0.07069 -0.01649 0.03087 0.04636 159 2PY 0.08831 -0.05005 0.02750 0.07823 0.15142 160 2PZ 0.12580 0.05564 -0.10645 -0.02430 0.07607 161 3S 0.23695 1.24078 -0.04590 -2.75061 0.08884 162 3PX -0.73381 -0.35956 0.25329 -0.19700 -0.55423 163 3PY -0.42533 0.15286 0.05190 -0.89577 -0.48408 164 3PZ -0.60164 -0.22866 0.24527 -0.12218 -0.58465 165 4XX 0.00869 -0.20357 0.27270 0.14539 0.00291 166 4YY -0.08098 -0.11501 -0.10894 0.38282 -0.10181 167 4ZZ 0.02452 0.01758 -0.14056 0.03618 0.11399 168 4XY -0.01823 0.13343 -0.15331 -0.04188 0.14756 169 4XZ -0.05820 -0.10991 -0.00995 0.24451 -0.08134 170 4YZ 0.08771 -0.15777 0.29332 0.07008 0.05608 171 21 C 1S -0.04133 0.00001 0.00000 -0.05845 -0.02178 172 2S -0.49554 0.00013 -0.00006 -0.84505 -0.20433 173 2PX 0.01204 -0.00001 0.00000 -0.02726 -0.06455 174 2PY -0.00003 0.01601 0.08177 -0.00003 -0.00005 175 2PZ -0.09206 0.00003 -0.00002 -0.07444 -0.13691 176 3S 2.24349 -0.00060 0.00026 3.62862 1.59681 177 3PX -0.26798 0.00008 -0.00006 -0.60214 -0.20674 178 3PY -0.00008 -0.03156 0.23338 -0.00012 -0.00007 179 3PZ -0.11179 0.00002 -0.00010 -0.76155 0.11137 180 4XX 0.02132 -0.00002 -0.00002 -0.00180 -0.11157 181 4YY 0.05037 -0.00001 0.00001 0.14142 0.23110 182 4ZZ -0.03712 0.00002 0.00000 -0.11809 -0.09476 183 4XY 0.00003 -0.03201 0.10562 0.00002 0.00001 184 4XZ -0.01874 0.00003 0.00000 0.19783 -0.22693 185 4YZ -0.00003 0.04263 -0.13029 -0.00003 -0.00002 186 22 H 1S -0.23758 0.00007 -0.00001 -0.28534 -0.09749 187 2S -0.17538 0.00004 -0.00002 -0.31581 -0.10239 188 23 H 1S -0.18729 0.00006 0.00000 -0.12656 -0.17707 189 2S -0.33604 0.00007 -0.00001 -0.33247 -0.27299 131 132 133 134 135 V V V V V Eigenvalues -- 1.75845 1.77089 1.79419 1.86001 1.87778 1 1 C 1S -0.01122 0.00162 -0.00062 -0.01334 0.01747 2 2S -0.12818 -0.04606 -0.03930 0.04247 0.13390 3 2PX 0.01443 0.02879 -0.06882 0.03661 0.04033 4 2PY -0.00481 -0.10435 0.07952 0.10489 0.01544 5 2PZ 0.02012 0.05755 -0.12894 0.06121 0.05691 6 3S 0.66205 0.03678 -0.15279 1.12950 -0.50127 7 3PX 0.42197 -0.01502 -0.38277 0.36608 -0.20942 8 3PY 0.18942 0.11997 -0.49108 0.44221 0.04668 9 3PZ 0.38574 -0.05112 -0.43258 0.50662 -0.14960 10 4XX 0.00201 -0.02477 -0.17810 0.03256 0.00840 11 4YY 0.01888 0.17840 0.02464 0.12611 0.01569 12 4ZZ 0.02457 -0.15698 0.15859 -0.13248 0.04042 13 4XY 0.04000 0.08692 -0.00651 -0.05160 0.00701 14 4XZ -0.11782 -0.10983 0.22734 -0.01468 -0.28995 15 4YZ -0.01855 0.01896 0.20115 0.00362 -0.00606 16 2 C 1S -0.02082 0.00894 -0.01306 0.01184 -0.00027 17 2S -0.21941 -0.15002 -0.42535 -0.02969 -0.08273 18 2PX 0.01552 -0.10630 -0.05179 -0.04969 -0.09436 19 2PY 0.08134 -0.01625 -0.17801 -0.05549 0.03121 20 2PZ 0.16311 -0.16022 -0.07977 -0.02021 -0.01129 21 3S 1.44332 0.16608 1.04309 -0.80891 0.31482 22 3PX 0.50948 0.19345 -0.05055 0.53080 0.05498 23 3PY 0.00186 0.12665 1.24074 -0.64346 0.40433 24 3PZ 0.64794 0.22891 0.24921 -0.03705 -0.19184 25 4XX 0.03787 0.00108 -0.03388 -0.00855 0.15833 26 4YY -0.00260 -0.04571 0.07292 0.12220 -0.12108 27 4ZZ 0.01896 0.08846 -0.02357 -0.11676 0.04438 28 4XY 0.13110 0.12427 -0.15875 0.36422 0.14621 29 4XZ -0.14278 0.03966 0.01932 0.33700 -0.15192 30 4YZ 0.03607 0.24406 0.06027 0.09700 -0.01483 31 3 C 1S 0.02083 0.00894 -0.01303 -0.01184 -0.00029 32 2S 0.21973 -0.15005 -0.42503 0.02936 -0.08287 33 2PX -0.01565 -0.10628 -0.05184 0.04976 -0.09432 34 2PY 0.08108 0.01616 0.17806 -0.05532 -0.03129 35 2PZ -0.16313 -0.16010 -0.07989 0.02013 -0.01120 36 3S -1.44447 0.16635 1.04037 0.80934 0.31630 37 3PX -0.50916 0.19380 -0.05030 -0.53066 0.05449 38 3PY 0.00375 -0.12637 -1.23978 -0.64396 -0.40498 39 3PZ -0.64819 0.22918 0.24861 0.03776 -0.19182 40 4XX -0.03787 0.00115 -0.03394 0.00819 0.15840 41 4YY 0.00264 -0.04581 0.07298 -0.12198 -0.12122 42 4ZZ -0.01898 0.08852 -0.02364 0.11683 0.04447 43 4XY 0.13084 -0.12443 0.15849 0.36446 -0.14582 44 4XZ 0.14284 0.03970 0.01974 -0.33674 -0.15232 45 4YZ 0.03594 -0.24409 -0.06020 0.09692 0.01496 46 4 C 1S 0.01121 0.00161 -0.00062 0.01332 0.01749 47 2S 0.12798 -0.04618 -0.03935 -0.04281 0.13385 48 2PX -0.01438 0.02880 -0.06885 -0.03679 0.04030 49 2PY -0.00457 0.10434 -0.07964 0.10486 -0.01528 50 2PZ -0.02000 0.05754 -0.12895 -0.06137 0.05684 51 3S -0.66154 0.03772 -0.15153 -1.12873 -0.50248 52 3PX -0.42133 -0.01454 -0.38249 -0.36608 -0.20982 53 3PY 0.18835 -0.12041 0.49038 0.44254 -0.04655 54 3PZ -0.38499 -0.05053 -0.43198 -0.50682 -0.15005 55 4XX -0.00178 -0.02478 -0.17804 -0.03273 0.00838 56 4YY -0.01879 0.17841 0.02465 -0.12601 0.01555 57 4ZZ -0.02489 -0.15694 0.15851 0.13244 0.04056 58 4XY 0.03986 -0.08698 0.00659 -0.05161 -0.00715 59 4XZ 0.11756 -0.10991 0.22747 0.01529 -0.28995 60 4YZ -0.01838 -0.01902 -0.20111 0.00360 0.00603 61 5 H 1S 0.12114 0.05673 -0.39244 0.13884 0.12572 62 2S 0.17691 0.00001 -0.22499 0.18601 -0.04264 63 6 H 1S -0.12068 0.05688 -0.39233 -0.13925 0.12561 64 2S -0.17646 0.00026 -0.22478 -0.18617 -0.04275 65 7 C 1S 0.00437 0.00094 0.01068 -0.00722 0.01815 66 2S -0.02508 -0.01282 0.11725 -0.15432 0.34200 67 2PX 0.00478 -0.01380 0.05846 0.03453 0.09226 68 2PY -0.10181 -0.04660 0.07233 -0.00401 -0.02095 69 2PZ -0.09579 -0.03143 0.02685 -0.01819 0.19955 70 3S 0.55933 0.02053 0.05563 0.62477 -0.43622 71 3PX 0.66892 0.11308 -0.00033 0.02069 -0.01796 72 3PY 0.83884 0.08751 -0.39872 0.30284 0.01134 73 3PZ 0.98655 0.07749 -0.28689 0.09405 -0.18472 74 4XX -0.00619 0.01905 -0.05968 -0.01985 -0.08681 75 4YY -0.01849 0.02049 0.03283 0.00549 0.11498 76 4ZZ 0.08143 -0.05427 0.03540 0.03315 -0.06604 77 4XY 0.10615 0.07388 -0.16383 0.04429 -0.20436 78 4XZ -0.09131 0.07370 0.11052 0.00142 -0.13703 79 4YZ 0.02609 0.05058 -0.00495 -0.04258 -0.26342 80 8 H 1S 0.17720 -0.04776 -0.09546 -0.00925 0.26065 81 2S 0.60110 0.10182 -0.21660 0.01292 -0.08193 82 9 C 1S -0.00438 0.00093 0.01067 0.00721 0.01816 83 2S 0.02510 -0.01289 0.11722 0.15392 0.34238 84 2PX -0.00486 -0.01379 0.05844 -0.03458 0.09216 85 2PY -0.10172 0.04665 -0.07247 -0.00405 0.02089 86 2PZ 0.09577 -0.03149 0.02692 0.01802 0.19958 87 3S -0.55922 0.02112 0.05557 -0.62416 -0.43731 88 3PX -0.66875 0.11345 -0.00087 -0.02058 -0.01798 89 3PY 0.83857 -0.08805 0.39905 0.30304 -0.01134 90 3PZ -0.98662 0.07807 -0.28758 -0.09397 -0.18474 91 4XX 0.00616 0.01902 -0.05972 0.01995 -0.08684 92 4YY 0.01856 0.02047 0.03289 -0.00553 0.11509 93 4ZZ -0.08154 -0.05419 0.03533 -0.03318 -0.06618 94 4XY 0.10623 -0.07393 0.16396 0.04416 0.20452 95 4XZ 0.09139 0.07368 0.11058 -0.00121 -0.13708 96 4YZ 0.02594 -0.05060 0.00501 -0.04271 0.26335 97 10 H 1S -0.17729 -0.04769 -0.09556 0.00906 0.26082 98 2S -0.60101 0.10215 -0.21704 -0.01297 -0.08180 99 11 H 1S 0.13453 0.06201 0.09444 0.13471 0.14745 100 2S 0.17752 -0.00728 0.38264 0.15267 0.13374 101 12 H 1S -0.13482 0.06208 0.09438 -0.13472 0.14740 102 2S -0.17829 -0.00716 0.38270 -0.15258 0.13367 103 13 C 1S -0.12519 -0.00031 0.00840 0.00079 -0.00964 104 2S -1.56391 0.14192 0.14088 0.27156 -0.08482 105 2PX -0.02244 0.05762 -0.02202 -0.12189 0.03189 106 2PY -0.06201 -0.22711 -0.09269 -0.00467 -0.05459 107 2PZ 0.12577 0.09400 -0.00625 -0.05123 0.02294 108 3S 5.60576 -0.22593 -0.61480 -0.87330 0.29251 109 3PX 0.03086 -0.14709 0.25560 1.41138 -0.02855 110 3PY -0.91734 0.24935 0.20137 0.29277 0.23018 111 3PZ -0.81751 0.02779 0.31767 0.05391 0.08190 112 4XX -0.02101 0.10451 0.10902 0.23053 0.11905 113 4YY 0.02749 -0.30980 0.03424 0.03636 -0.07204 114 4ZZ -0.05457 0.19226 -0.16285 -0.28348 -0.03583 115 4XY 0.00572 -0.11444 -0.01433 -0.26267 0.02197 116 4XZ -0.08589 0.09078 -0.10714 -0.01467 -0.06958 117 4YZ -0.13235 -0.16726 -0.36437 -0.03501 -0.02338 118 14 H 1S -0.43472 0.00280 0.03719 -0.28148 -0.05745 119 2S -0.33036 0.06411 -0.15434 -0.34537 -0.13443 120 15 H 1S -0.40238 -0.04090 0.08432 0.20812 -0.09640 121 2S -0.24801 -0.03877 0.03928 0.39228 -0.06873 122 16 C 1S 0.12517 -0.00038 0.00852 -0.00077 -0.00965 123 2S 1.56371 0.14102 0.14240 -0.27127 -0.08531 124 2PX 0.02243 0.05758 -0.02213 0.12186 0.03204 125 2PY -0.06205 0.22715 0.09261 -0.00460 0.05460 126 2PZ -0.12565 0.09403 -0.00634 0.05121 0.02302 127 3S -5.60488 -0.22282 -0.62074 0.87232 0.29408 128 3PX -0.03132 -0.14680 0.25703 -1.41128 -0.03021 129 3PY -0.91698 -0.24871 -0.20228 0.29290 -0.22971 130 3PZ 0.81713 0.02743 0.31841 -0.05392 0.08175 131 4XX 0.02081 0.10455 0.10928 -0.23055 0.11883 132 4YY -0.02775 -0.30973 0.03432 -0.03626 -0.07206 133 4ZZ 0.05505 0.19212 -0.16317 0.28336 -0.03556 134 4XY 0.00586 0.11450 0.01454 -0.26248 -0.02223 135 4XZ 0.08603 0.09074 -0.10688 0.01462 -0.06952 136 4YZ -0.13271 0.16746 0.36414 -0.03452 0.02342 137 17 H 1S 0.43474 0.00249 0.03729 0.28164 -0.05718 138 2S 0.33047 0.06384 -0.15437 0.34543 -0.13399 139 18 H 1S 0.40224 -0.04110 0.08490 -0.20793 -0.09666 140 2S 0.24805 -0.03884 0.04000 -0.39225 -0.06921 141 19 O 1S -0.01604 0.02680 -0.00079 -0.00054 0.00938 142 2S -0.12742 0.43375 -0.07320 0.01529 0.12940 143 2PX -0.01724 0.01196 0.05326 -0.01835 0.00223 144 2PY -0.04209 -0.02616 0.06272 -0.00843 -0.03902 145 2PZ 0.02560 -0.01221 -0.00890 0.00860 0.05848 146 3S 0.74901 -1.41968 0.10870 0.04151 -0.41752 147 3PX -0.01993 -0.14218 0.02433 -0.00798 0.09680 148 3PY -0.13123 0.46521 -0.19557 -0.00544 0.16546 149 3PZ 0.02629 -0.09737 0.15999 -0.01410 -0.09813 150 4XX 0.00921 0.05155 0.01736 -0.02087 0.00730 151 4YY -0.16020 0.18229 0.03375 0.01701 0.08545 152 4ZZ 0.01580 0.03329 -0.09923 0.00421 0.00957 153 4XY -0.02327 0.06690 0.12529 0.00419 -0.02804 154 4XZ 0.13665 0.16401 -0.01424 0.05739 -0.07925 155 4YZ -0.05576 -0.10452 -0.00220 -0.01805 0.15676 156 20 O 1S 0.01605 0.02679 -0.00077 0.00054 0.00940 157 2S 0.12759 0.43371 -0.07293 -0.01537 0.12951 158 2PX 0.01719 0.01194 0.05323 0.01837 0.00220 159 2PY -0.04211 0.02620 -0.06274 -0.00851 0.03893 160 2PZ -0.02562 -0.01219 -0.00890 -0.00866 0.05844 161 3S -0.74953 -1.41929 0.10778 -0.04144 -0.41802 162 3PX 0.02004 -0.14219 0.02439 0.00799 0.09694 163 3PY -0.13133 -0.46518 0.19543 -0.00525 -0.16540 164 3PZ -0.02617 -0.09730 0.15990 0.01430 -0.09801 165 4XX -0.00925 0.05153 0.01733 0.02090 0.00730 166 4YY 0.16026 0.18224 0.03402 -0.01705 0.08564 167 4ZZ -0.01572 0.03330 -0.09926 -0.00425 0.00949 168 4XY -0.02333 -0.06686 -0.12536 0.00410 0.02789 169 4XZ -0.13650 0.16412 -0.01428 -0.05726 -0.07936 170 4YZ -0.05580 0.10450 0.00211 -0.01791 -0.15684 171 21 C 1S 0.00000 -0.02977 -0.01146 0.00001 -0.03005 172 2S -0.00002 -0.45858 -0.14948 0.00004 -0.28458 173 2PX 0.00001 0.02921 0.09250 0.00002 0.07302 174 2PY -0.10022 0.00002 -0.00006 -0.01889 -0.00003 175 2PZ 0.00000 -0.06273 0.04585 -0.00001 0.02806 176 3S 0.00005 1.87813 -0.00905 -0.00034 0.93808 177 3PX -0.00003 -0.31830 -0.12487 0.00020 -0.72120 178 3PY -0.19502 0.00000 -0.00014 0.01327 -0.00004 179 3PZ -0.00006 -0.47311 -0.13217 -0.00005 0.04948 180 4XX 0.00000 0.03863 0.15259 0.00000 0.15355 181 4YY 0.00004 0.15515 -0.19578 0.00013 -0.39597 182 4ZZ -0.00004 -0.17950 0.04508 -0.00013 0.27177 183 4XY 0.09814 -0.00003 0.00004 0.03608 0.00007 184 4XZ 0.00001 0.05055 0.12548 -0.00006 0.20779 185 4YZ -0.00610 -0.00003 0.00005 -0.06809 0.00006 186 22 H 1S -0.00001 -0.20711 -0.07899 -0.00002 -0.03282 187 2S 0.00001 -0.14017 0.06810 -0.00003 0.20162 188 23 H 1S 0.00004 -0.00293 -0.01397 0.00017 -0.36278 189 2S 0.00002 -0.09473 0.09018 0.00004 -0.08656 136 137 138 139 140 V V V V V Eigenvalues -- 1.88534 1.90842 1.93562 1.95825 1.97652 1 1 C 1S -0.00129 -0.01173 0.00808 0.00055 0.00031 2 2S 0.06128 -0.33211 -0.05911 0.08536 0.04627 3 2PX 0.03100 -0.04516 0.02109 0.05787 0.01265 4 2PY 0.04194 -0.10043 -0.08228 -0.17753 0.07740 5 2PZ 0.02363 0.00539 0.01666 0.05958 0.00746 6 3S 0.13801 0.61173 -0.13715 -0.17790 -0.20398 7 3PX 0.05611 0.25410 -0.13902 -0.34545 0.05857 8 3PY 0.15318 0.10522 0.10882 0.33952 -0.04854 9 3PZ 0.19345 0.21511 -0.02377 -0.46798 0.09404 10 4XX -0.01913 -0.15561 -0.20984 0.10479 0.10950 11 4YY 0.03079 0.21565 0.20244 -0.01499 -0.12317 12 4ZZ 0.00116 -0.14534 0.00750 -0.05822 0.00007 13 4XY -0.03809 -0.03265 0.01399 0.09663 -0.19610 14 4XZ -0.06257 0.12723 -0.14349 0.11626 0.04854 15 4YZ -0.01235 -0.14874 -0.00681 0.15034 -0.20388 16 2 C 1S 0.00093 0.00088 -0.00048 -0.02240 0.00847 17 2S -0.06238 -0.07425 -0.00414 -0.45077 -0.14152 18 2PX -0.02048 0.03816 -0.06488 -0.04123 0.10322 19 2PY 0.06498 0.02099 0.06618 -0.15551 -0.12439 20 2PZ 0.04863 -0.01929 0.02253 -0.05139 0.06936 21 3S 0.27089 -0.14501 0.11431 1.31339 -0.14319 22 3PX 0.18407 0.20337 0.21443 -0.07923 -0.23893 23 3PY -0.21503 -0.34599 0.24168 -0.16947 0.17807 24 3PZ 0.03377 0.25689 -0.17255 0.13904 -0.16117 25 4XX 0.03813 -0.09738 0.18806 -0.25774 -0.00256 26 4YY -0.10529 -0.03096 -0.08159 0.40748 0.00127 27 4ZZ 0.08162 0.07850 -0.04244 -0.09339 -0.03814 28 4XY 0.04951 0.01416 0.29691 -0.13416 -0.06848 29 4XZ -0.01285 0.25134 -0.01004 -0.11376 0.09534 30 4YZ 0.07511 0.04731 -0.10398 0.15452 -0.06323 31 3 C 1S -0.00093 0.00090 -0.00047 0.02239 0.00863 32 2S 0.06228 -0.07410 -0.00382 0.45074 -0.13987 33 2PX 0.02040 0.03816 -0.06484 0.04135 0.10340 34 2PY 0.06494 -0.02101 -0.06639 -0.15543 0.12419 35 2PZ -0.04865 -0.01931 0.02270 0.05145 0.06878 36 3S -0.27077 -0.14561 0.11386 -1.31327 -0.14846 37 3PX -0.18386 0.20348 0.21470 0.07896 -0.24007 38 3PY -0.21507 0.34616 -0.24204 -0.16911 -0.17909 39 3PZ -0.03386 0.25696 -0.17275 -0.13904 -0.15931 40 4XX -0.03807 -0.09740 0.18856 0.25764 -0.00295 41 4YY 0.10527 -0.03106 -0.08204 -0.40737 0.00006 42 4ZZ -0.08164 0.07860 -0.04250 0.09329 -0.03668 43 4XY 0.04938 -0.01425 -0.29705 -0.13373 0.06833 44 4XZ 0.01285 0.25154 -0.00997 0.11374 0.09545 45 4YZ 0.07507 -0.04740 0.10432 0.15458 0.06204 46 4 C 1S 0.00130 -0.01174 0.00808 -0.00055 0.00030 47 2S -0.06136 -0.33202 -0.05931 -0.08514 0.04746 48 2PX -0.03101 -0.04515 0.02098 -0.05784 0.01302 49 2PY 0.04198 0.10030 0.08214 -0.17770 -0.07806 50 2PZ -0.02363 0.00542 0.01655 -0.05956 0.00783 51 3S -0.13804 0.61196 -0.13705 0.17769 -0.20598 52 3PX -0.05617 0.25424 -0.13868 0.34554 0.05877 53 3PY 0.15303 -0.10508 -0.10858 0.33968 0.05099 54 3PZ -0.19344 0.21527 -0.02332 0.46799 0.09406 55 4XX 0.01904 -0.15565 -0.20996 -0.10445 0.10910 56 4YY -0.03070 0.21578 0.20241 0.01467 -0.12264 57 4ZZ -0.00115 -0.14542 0.00762 0.05822 -0.00007 58 4XY -0.03811 0.03271 -0.01408 0.09668 0.19694 59 4XZ 0.06251 0.12715 -0.14360 -0.11622 0.04781 60 4YZ -0.01233 0.14870 0.00696 0.15037 0.20393 61 5 H 1S 0.10296 0.10250 0.07310 -0.19712 0.17341 62 2S 0.07097 0.01804 -0.02620 -0.03617 0.02169 63 6 H 1S -0.10292 0.10259 0.07328 0.19716 0.17403 64 2S -0.07096 0.01804 -0.02615 0.03625 0.02130 65 7 C 1S 0.00836 0.01018 -0.00141 0.01408 -0.00139 66 2S 0.12254 0.02914 0.13460 0.13341 0.21409 67 2PX -0.01875 0.08758 -0.07044 -0.06259 0.12008 68 2PY 0.18556 0.00126 -0.00907 -0.04384 -0.02214 69 2PZ -0.02112 0.05421 -0.04889 0.02419 0.07451 70 3S 0.22248 0.09938 -0.25626 -0.61513 0.16644 71 3PX -0.07283 -0.01364 0.06487 -0.08256 -0.17713 72 3PY 0.80631 -0.07368 -0.04028 0.01425 -0.29402 73 3PZ 0.63118 0.06520 -0.25074 -0.35357 -0.34479 74 4XX -0.00757 0.04176 -0.13779 0.01662 -0.10814 75 4YY 0.04546 0.02467 0.08118 -0.04663 0.10588 76 4ZZ -0.03300 -0.02746 0.00736 -0.00817 -0.01184 77 4XY -0.27393 -0.03980 -0.00611 -0.03155 0.09344 78 4XZ -0.17032 -0.17978 0.14915 0.05880 -0.22187 79 4YZ -0.05629 -0.13129 0.22152 0.02802 0.22533 80 8 H 1S 0.36619 0.12214 -0.22681 0.01854 -0.25846 81 2S 0.35116 -0.04415 0.01570 -0.05891 -0.19298 82 9 C 1S -0.00834 0.01017 -0.00142 -0.01408 -0.00148 83 2S -0.12229 0.02877 0.13476 -0.13351 0.21109 84 2PX 0.01880 0.08768 -0.07046 0.06269 0.12022 85 2PY 0.18557 -0.00131 0.00899 -0.04382 0.02247 86 2PZ 0.02119 0.05415 -0.04893 -0.02411 0.07396 87 3S -0.22281 0.10113 -0.25636 0.61526 0.17457 88 3PX 0.07281 -0.01353 0.06516 0.08249 -0.17772 89 3PY 0.80625 0.07298 0.04003 0.01412 0.29274 90 3PZ -0.63151 0.06603 -0.25015 0.35387 -0.34279 91 4XX 0.00751 0.04181 -0.13788 -0.01649 -0.10748 92 4YY -0.04539 0.02474 0.08116 0.04654 0.10533 93 4ZZ 0.03297 -0.02749 0.00747 0.00816 -0.01190 94 4XY -0.27377 0.03979 0.00619 -0.03155 -0.09431 95 4XZ 0.17030 -0.17996 0.14907 -0.05903 -0.22137 96 4YZ -0.05617 0.13133 -0.22152 0.02826 -0.22523 97 10 H 1S -0.36610 0.12227 -0.22667 -0.01824 -0.25914 98 2S -0.35124 -0.04392 0.01599 0.05895 -0.19274 99 11 H 1S -0.00723 -0.00955 0.16451 0.51585 0.04334 100 2S 0.15104 -0.14776 0.07190 0.05845 0.06123 101 12 H 1S 0.00727 -0.00966 0.16401 -0.51611 0.04163 102 2S -0.15105 -0.14776 0.07187 -0.05859 0.06063 103 13 C 1S -0.03183 0.03103 0.00553 -0.00095 -0.01522 104 2S -0.31313 -0.12480 -0.24055 0.14958 -0.04563 105 2PX -0.03000 0.00930 -0.06666 0.02880 -0.05572 106 2PY 0.00276 0.08245 0.11085 -0.10609 -0.05553 107 2PZ 0.01179 0.02295 0.01399 -0.08718 0.03173 108 3S 1.12405 -0.29600 0.18905 -0.13737 0.32535 109 3PX 0.19248 -0.10268 -0.10217 -0.52020 0.16937 110 3PY -0.21092 -0.29176 -0.05725 0.60700 0.18273 111 3PZ -0.16975 -0.03764 0.05845 0.36503 -0.12928 112 4XX 0.01089 -0.29057 -0.00244 0.07559 0.10336 113 4YY 0.02401 0.32142 0.22711 0.05251 -0.18785 114 4ZZ -0.03324 -0.02360 -0.18643 -0.16002 0.08948 115 4XY 0.01928 -0.13197 -0.24596 0.05122 -0.00746 116 4XZ -0.06173 0.21224 -0.09450 -0.16617 -0.05223 117 4YZ 0.00762 -0.04125 0.01576 -0.30067 -0.03039 118 14 H 1S -0.12377 0.25397 0.17377 0.12581 -0.08078 119 2S -0.13147 -0.00145 -0.06385 -0.03140 -0.07969 120 15 H 1S -0.09044 0.22364 -0.12170 -0.12717 -0.08385 121 2S 0.01334 -0.03397 -0.02133 -0.28874 0.07789 122 16 C 1S 0.03184 0.03100 0.00552 0.00094 -0.01535 123 2S 0.31296 -0.12492 -0.24112 -0.14925 -0.04513 124 2PX 0.02999 0.00919 -0.06670 -0.02873 -0.05584 125 2PY 0.00272 -0.08248 -0.11093 -0.10592 0.05530 126 2PZ -0.01177 0.02291 0.01424 0.08716 0.03101 127 3S -1.12382 -0.29532 0.19032 0.13729 0.32711 128 3PX -0.19257 -0.10194 -0.10142 0.52021 0.16805 129 3PY -0.21090 0.29199 0.05808 0.60678 -0.18100 130 3PZ 0.16976 -0.03773 0.05739 -0.36508 -0.12749 131 4XX -0.01096 -0.29052 -0.00254 -0.07562 0.10337 132 4YY -0.02388 0.32145 0.22702 -0.05298 -0.18747 133 4ZZ 0.03319 -0.02368 -0.18618 0.16048 0.08901 134 4XY 0.01943 0.13203 0.24612 0.05104 0.00603 135 4XZ 0.06171 0.21206 -0.09424 0.16617 -0.05303 136 4YZ 0.00769 0.04110 -0.01616 -0.30078 0.02993 137 17 H 1S 0.12389 0.25372 0.17353 -0.12600 -0.08073 138 2S 0.13134 -0.00169 -0.06386 0.03151 -0.07964 139 18 H 1S 0.09042 0.22362 -0.12155 0.12719 -0.08459 140 2S -0.01337 -0.03381 -0.02093 0.28868 0.07756 141 19 O 1S 0.01508 0.01041 -0.01791 0.01368 -0.01446 142 2S -0.01767 0.26994 -0.24380 -0.03198 0.28974 143 2PX 0.00857 -0.05245 0.06139 -0.03519 -0.05741 144 2PY 0.21164 -0.03271 0.02570 0.07737 -0.09339 145 2PZ -0.05546 -0.00191 -0.07250 -0.09210 -0.13574 146 3S -0.17671 -0.76183 0.83164 -0.28273 -0.27853 147 3PX -0.05454 0.15234 -0.20869 0.15343 -0.06846 148 3PY -0.29766 0.19192 -0.27844 -0.07047 0.02854 149 3PZ 0.14141 -0.01407 0.20866 0.18066 0.27620 150 4XX -0.07846 0.05581 -0.05238 0.00809 -0.03647 151 4YY 0.44209 0.11110 -0.10669 0.08131 0.07371 152 4ZZ -0.29941 -0.01669 0.01180 -0.03816 0.05521 153 4XY 0.24523 -0.00657 0.11394 -0.05725 0.15973 154 4XZ -0.17129 -0.00814 -0.07741 -0.04323 -0.21510 155 4YZ 0.12691 0.06805 -0.13196 -0.02409 -0.12353 156 20 O 1S -0.01508 0.01040 -0.01791 -0.01366 -0.01442 157 2S 0.01772 0.26971 -0.24363 0.03234 0.28780 158 2PX -0.00857 -0.05238 0.06137 0.03511 -0.05804 159 2PY 0.21167 0.03265 -0.02569 0.07743 0.09240 160 2PZ 0.05544 -0.00190 -0.07241 0.09217 -0.13663 161 3S 0.17658 -0.76105 0.83158 0.28158 -0.27493 162 3PX 0.05458 0.15205 -0.20868 -0.15323 -0.06863 163 3PY -0.29772 -0.19170 0.27844 -0.07094 -0.02730 164 3PZ -0.14137 -0.01410 0.20848 -0.18094 0.27706 165 4XX 0.07845 0.05577 -0.05240 -0.00803 -0.03672 166 4YY -0.44200 0.11109 -0.10656 -0.08118 0.07356 167 4ZZ 0.29937 -0.01676 0.01173 0.03818 0.05492 168 4XY 0.24524 0.00651 -0.11410 -0.05711 -0.15852 169 4XZ 0.17119 -0.00820 -0.07730 0.04331 -0.21492 170 4YZ 0.12699 -0.06814 0.13196 -0.02419 0.12443 171 21 C 1S -0.00001 -0.01994 0.01314 -0.00001 -0.02276 172 2S -0.00010 -0.21814 0.13213 -0.00013 -0.06181 173 2PX 0.00003 0.01870 0.04899 -0.00002 -0.00807 174 2PY 0.04619 0.00001 -0.00005 -0.10080 0.00089 175 2PZ 0.00000 -0.00156 -0.00197 0.00000 -0.03358 176 3S 0.00025 0.83120 -0.80861 0.00069 0.47130 177 3PX -0.00020 -0.40611 0.51731 -0.00035 0.37576 178 3PY 0.19170 -0.00002 -0.00001 0.04594 -0.00052 179 3PZ -0.00002 -0.04820 -0.11538 0.00004 -0.39544 180 4XX 0.00007 0.08993 0.10173 -0.00004 0.28098 181 4YY -0.00014 -0.16359 -0.00985 -0.00002 -0.30433 182 4ZZ 0.00009 0.09565 -0.09591 0.00007 0.02630 183 4XY -0.05572 -0.00002 -0.00007 -0.16928 0.00116 184 4XZ 0.00006 0.10485 -0.11036 0.00008 -0.07873 185 4YZ -0.10776 0.00004 -0.00003 -0.09157 0.00126 186 22 H 1S -0.00003 -0.05474 -0.13267 0.00005 -0.38090 187 2S 0.00006 0.06042 -0.06757 0.00004 -0.19195 188 23 H 1S -0.00009 -0.16459 0.21636 -0.00014 0.02264 189 2S -0.00001 -0.10731 0.17347 -0.00013 0.12477 141 142 143 144 145 V V V V V Eigenvalues -- 1.97838 1.98102 2.00054 2.01937 2.04160 1 1 C 1S -0.00028 -0.00208 0.01314 -0.00284 0.01247 2 2S 0.16789 0.20988 0.04699 -0.06056 0.08276 3 2PX 0.04686 0.07256 -0.00719 -0.02299 0.00572 4 2PY 0.10025 0.07547 0.11692 0.01905 0.06557 5 2PZ 0.04759 0.07110 0.05047 0.02869 0.03875 6 3S -0.34339 -0.16321 -0.65665 0.06064 -0.45281 7 3PX 0.01818 0.05754 -0.13782 0.11145 -0.18124 8 3PY -0.37168 -0.35545 -0.05187 0.05161 -0.10218 9 3PZ -0.00157 0.00179 -0.09372 0.08004 -0.20322 10 4XX -0.05141 -0.02183 0.08299 0.06097 0.03498 11 4YY 0.05861 0.07516 -0.10652 -0.08429 -0.02096 12 4ZZ -0.01058 -0.04652 0.05054 0.04569 0.01070 13 4XY -0.10953 -0.11722 -0.24320 -0.02832 -0.07997 14 4XZ -0.10117 -0.07903 -0.08626 0.00260 -0.14113 15 4YZ -0.01718 0.05060 -0.32326 -0.08103 -0.12310 16 2 C 1S 0.02230 0.02598 -0.01446 -0.00220 -0.00017 17 2S 0.24172 0.16071 -0.71214 0.00311 -0.31275 18 2PX 0.03060 -0.00222 0.05457 0.04535 -0.01670 19 2PY 0.04093 -0.00842 -0.15624 -0.01485 -0.08941 20 2PZ -0.06663 -0.13089 0.08271 0.04345 -0.02938 21 3S -0.70838 -0.77054 1.44945 -0.11397 0.58165 22 3PX -0.14850 -0.12467 -0.01441 -0.00483 -0.12294 23 3PY 0.17941 -0.01790 0.63505 -0.17848 0.64176 24 3PZ 0.23233 0.47854 -0.12723 -0.17860 0.01667 25 4XX -0.02402 -0.15935 0.02147 -0.03447 0.00180 26 4YY -0.19610 -0.07400 -0.15613 0.05896 -0.07023 27 4ZZ 0.19953 0.23617 0.14185 -0.05443 0.11666 28 4XY 0.03868 -0.02483 -0.10302 0.07688 0.00351 29 4XZ 0.01678 0.02125 0.03520 0.07354 -0.00929 30 4YZ 0.14544 0.26640 -0.05104 -0.06661 -0.00906 31 3 C 1S -0.02223 -0.02597 -0.01441 -0.00222 -0.00016 32 2S -0.24314 -0.16140 -0.71186 0.00304 -0.31270 33 2PX -0.02986 0.00240 0.05452 0.04535 -0.01671 34 2PY 0.04192 -0.00809 0.15627 0.01488 0.08942 35 2PZ 0.06709 0.13096 0.08248 0.04351 -0.02944 36 3S 0.70809 0.77112 1.44823 -0.11370 0.58143 37 3PX 0.14675 0.12429 -0.01442 -0.00472 -0.12305 38 3PY 0.17777 -0.01850 -0.63538 0.17875 -0.64204 39 3PZ -0.23336 -0.47846 -0.12632 -0.17877 0.01688 40 4XX 0.02393 0.15922 0.02130 -0.03445 0.00176 41 4YY 0.19605 0.07397 -0.15631 0.05912 -0.07033 42 4ZZ -0.19967 -0.23608 0.14221 -0.05461 0.11681 43 4XY 0.03928 -0.02450 0.10298 -0.07687 -0.00345 44 4XZ -0.01614 -0.02111 0.03524 0.07355 -0.00930 45 4YZ 0.14575 0.26634 0.05070 0.06670 0.00899 46 4 C 1S 0.00029 0.00209 0.01314 -0.00284 0.01247 47 2S -0.16750 -0.20976 0.04745 -0.06073 0.08288 48 2PX -0.04677 -0.07255 -0.00704 -0.02302 0.00575 49 2PY 0.09962 0.07526 -0.11709 -0.01897 -0.06560 50 2PZ -0.04749 -0.07104 0.05061 0.02865 0.03878 51 3S 0.34165 0.16272 -0.65748 0.06123 -0.45332 52 3PX -0.01777 -0.05740 -0.13785 0.11159 -0.18137 53 3PY -0.37125 -0.35527 0.05278 -0.05197 0.10239 54 3PZ 0.00219 -0.00168 -0.09388 0.08022 -0.20338 55 4XX 0.05229 0.02216 0.08288 0.06097 0.03496 56 4YY -0.05955 -0.07543 -0.10623 -0.08431 -0.02089 57 4ZZ 0.01056 0.04645 0.05035 0.04573 0.01064 58 4XY -0.10798 -0.11674 0.24341 0.02826 0.08002 59 4XZ 0.10145 0.07906 -0.08651 0.00266 -0.14120 60 4YZ -0.01551 0.05117 0.32325 0.08105 0.12306 61 5 H 1S 0.09626 0.05882 0.30274 0.06125 0.12984 62 2S -0.06141 -0.04424 -0.07922 0.02731 -0.10681 63 6 H 1S -0.09485 -0.05835 0.30286 0.06119 0.12986 64 2S 0.06148 0.04420 -0.07938 0.02742 -0.10688 65 7 C 1S -0.01318 -0.01669 0.00851 0.00491 0.00220 66 2S -0.43569 -0.27361 -0.04376 0.16474 0.30813 67 2PX 0.00922 0.12701 -0.12069 -0.04870 -0.03443 68 2PY -0.04951 0.03920 -0.09402 0.20067 0.19562 69 2PZ -0.08639 0.02021 -0.04848 0.05654 -0.01691 70 3S 1.15695 1.15949 -0.52615 -0.20951 -0.08186 71 3PX -0.05050 -0.25891 0.27750 0.15629 0.01646 72 3PY 0.20498 -0.00738 0.39405 -0.09596 -0.43784 73 3PZ 0.30611 0.17070 0.07121 0.09128 -0.23697 74 4XX 0.08818 0.08129 -0.09519 0.33028 0.02764 75 4YY -0.07816 0.05434 0.18174 -0.35613 -0.29923 76 4ZZ -0.00886 -0.07446 -0.14904 0.05710 0.28466 77 4XY 0.12925 0.00585 -0.07241 -0.12472 0.02142 78 4XZ 0.08431 -0.09616 0.23358 0.06521 0.17925 79 4YZ -0.01912 -0.02355 -0.11075 -0.25479 0.18340 80 8 H 1S -0.09613 -0.07623 0.16470 0.28134 -0.27925 81 2S 0.04975 -0.07046 0.21029 -0.03580 -0.09311 82 9 C 1S 0.01317 0.01669 0.00848 0.00491 0.00219 83 2S 0.43685 0.27355 -0.04438 0.16483 0.30807 84 2PX -0.00851 -0.12696 -0.12059 -0.04871 -0.03441 85 2PY -0.04925 0.03928 0.09400 -0.20065 -0.19564 86 2PZ 0.08682 -0.02022 -0.04855 0.05659 -0.01687 87 3S -1.15580 -1.15915 -0.52425 -0.20950 -0.08184 88 3PX 0.04943 0.25884 0.27715 0.15645 0.01627 89 3PY 0.20665 -0.00729 -0.39408 0.09572 0.43799 90 3PZ -0.30827 -0.17077 0.07150 0.09135 -0.23713 91 4XX -0.08899 -0.08142 -0.09506 0.33024 0.02767 92 4YY 0.07904 -0.05417 0.18177 -0.35604 -0.29928 93 4ZZ 0.00867 0.07440 -0.14916 0.05706 0.28466 94 4XY 0.12858 0.00573 0.07232 0.12476 -0.02139 95 4XZ -0.08565 0.09606 0.23361 0.06514 0.17929 96 4YZ -0.02055 -0.02364 0.11075 0.25487 -0.18328 97 10 H 1S 0.09449 0.07606 0.16449 0.28142 -0.27929 98 2S -0.05090 0.07042 0.21019 -0.03572 -0.09318 99 11 H 1S -0.26642 -0.11525 0.07320 -0.05717 0.14416 100 2S -0.08870 -0.06315 0.06748 -0.07649 0.16294 101 12 H 1S 0.26677 0.11533 0.07285 -0.05696 0.14402 102 2S 0.08918 0.06325 0.06731 -0.07640 0.16282 103 13 C 1S -0.01809 -0.02108 0.01877 -0.00580 0.00656 104 2S 0.03379 0.17875 0.10106 -0.02121 -0.13109 105 2PX -0.02026 -0.00594 0.00919 -0.03797 0.01765 106 2PY 0.03352 0.02577 -0.06334 0.02085 -0.02109 107 2PZ -0.08548 -0.14565 0.05713 -0.00178 0.07408 108 3S 0.33575 0.09395 -0.61361 0.16372 -0.07770 109 3PX -0.13207 -0.39290 0.03471 -0.06068 0.12380 110 3PY -0.28603 -0.07751 0.01329 -0.01485 0.08617 111 3PZ 0.17557 0.39929 0.17262 -0.07502 0.00354 112 4XX -0.01345 0.06780 -0.03381 0.02151 -0.05651 113 4YY 0.04883 0.06916 -0.00807 -0.03808 0.05092 114 4ZZ -0.04341 -0.16848 0.06990 0.01605 0.03165 115 4XY 0.18321 0.21522 -0.05213 -0.10334 0.03708 116 4XZ -0.09309 -0.20607 0.01167 -0.03189 0.00577 117 4YZ 0.08418 -0.00981 -0.10401 0.04275 -0.13145 118 14 H 1S -0.00135 0.01240 0.10619 0.03100 0.01851 119 2S -0.01151 0.11443 0.02928 0.04761 -0.10352 120 15 H 1S -0.08645 -0.16882 0.05741 -0.08969 0.07400 121 2S -0.02136 -0.12255 0.03646 0.02511 0.02170 122 16 C 1S 0.01801 0.02109 0.01874 -0.00579 0.00656 123 2S -0.03411 -0.17876 0.10132 -0.02135 -0.13097 124 2PX 0.01990 0.00593 0.00914 -0.03796 0.01765 125 2PY 0.03394 0.02589 0.06329 -0.02081 0.02107 126 2PZ 0.08574 0.14574 0.05688 -0.00168 0.07399 127 3S -0.33399 -0.09432 -0.61322 0.16371 -0.07774 128 3PX 0.13322 0.39306 0.03449 -0.06046 0.12348 129 3PY -0.28725 -0.07765 -0.01300 0.01464 -0.08600 130 3PZ -0.17635 -0.39933 0.17307 -0.07527 0.00383 131 4XX 0.01392 -0.06808 -0.03369 0.02154 -0.05651 132 4YY -0.05000 -0.06929 -0.00792 -0.03813 0.05099 133 4ZZ 0.04417 0.16892 0.06958 0.01608 0.03157 134 4XY 0.18326 0.21525 0.05181 0.10346 -0.03722 135 4XZ 0.09279 0.20610 0.01139 -0.03185 0.00572 136 4YZ 0.08455 -0.00961 0.10398 -0.04270 0.13140 137 17 H 1S 0.00096 -0.01228 0.10611 0.03097 0.01854 138 2S 0.01099 -0.11442 0.02932 0.04754 -0.10338 139 18 H 1S 0.08603 0.16898 0.05724 -0.08964 0.07394 140 2S 0.02189 0.12261 0.03640 0.02517 0.02160 141 19 O 1S 0.00903 -0.01995 -0.00314 0.02233 0.00281 142 2S -0.28607 -0.07001 -0.39936 0.05196 0.17504 143 2PX -0.11886 0.16825 0.06286 0.24742 0.05476 144 2PY 0.16581 -0.14749 0.06934 -0.00236 -0.03516 145 2PZ -0.14254 0.08981 0.01795 0.08266 0.12264 146 3S 0.50191 0.48133 0.83411 -0.45851 -0.38152 147 3PX 0.01773 -0.37139 -0.07061 -0.42621 -0.07609 148 3PY -0.19441 0.08727 -0.17943 0.20343 0.08807 149 3PZ 0.14406 -0.15387 0.01044 -0.01454 -0.29301 150 4XX -0.05340 0.08536 0.01652 -0.09484 0.10438 151 4YY -0.00435 -0.19259 -0.13278 -0.01325 0.09071 152 4ZZ -0.03981 0.03365 -0.04854 0.18367 -0.14724 153 4XY -0.19163 0.03871 -0.06277 0.26873 -0.02659 154 4XZ 0.03964 -0.11374 0.08635 0.02811 -0.01746 155 4YZ -0.14850 0.09408 -0.06431 -0.06521 0.22753 156 20 O 1S -0.00913 0.01994 -0.00315 0.02233 0.00280 157 2S 0.28763 0.07014 -0.39959 0.05195 0.17511 158 2PX 0.11843 -0.16837 0.06288 0.24743 0.05478 159 2PY 0.16639 -0.14747 -0.06933 0.00236 0.03524 160 2PZ 0.14162 -0.08986 0.01791 0.08267 0.12264 161 3S -0.50299 -0.48142 0.83474 -0.45846 -0.38164 162 3PX -0.01800 0.37157 -0.07087 -0.42619 -0.07613 163 3PY -0.19439 0.08733 0.17945 -0.20336 -0.08822 164 3PZ -0.14221 0.15397 0.01038 -0.01450 -0.29301 165 4XX 0.05321 -0.08529 0.01653 -0.09485 0.10442 166 4YY 0.00471 0.19266 -0.13291 -0.01320 0.09060 167 4ZZ 0.04011 -0.03377 -0.04852 0.18363 -0.14715 168 4XY -0.19249 0.03881 0.06293 -0.26876 0.02659 169 4XZ -0.04092 0.11366 0.08629 0.02818 -0.01750 170 4YZ -0.14770 0.09405 0.06437 0.06524 -0.22759 171 21 C 1S -0.00005 0.00000 0.03155 -0.02234 -0.03147 172 2S -0.00014 0.00000 0.08922 0.02838 -0.02698 173 2PX 0.00000 0.00000 0.09466 -0.04566 -0.12536 174 2PY -0.29508 0.17730 0.00005 -0.00001 -0.00003 175 2PZ -0.00003 0.00001 0.03845 -0.15602 -0.01713 176 3S 0.00094 -0.00008 -0.97396 0.82040 0.86588 177 3PX 0.00115 -0.00004 0.03281 0.54402 -0.39820 178 3PY 0.16795 -0.13918 -0.00001 -0.00003 0.00005 179 3PZ -0.00114 0.00006 0.15116 -0.47354 0.46215 180 4XX 0.00081 -0.00002 -0.04338 0.31220 -0.24926 181 4YY -0.00096 0.00001 0.15805 -0.06859 -0.06595 182 4ZZ 0.00015 -0.00001 -0.12892 -0.19931 0.34014 183 4XY -0.39454 0.32133 0.00004 -0.00002 -0.00006 184 4XZ -0.00016 -0.00003 0.11003 -0.11674 -0.35836 185 4YZ -0.41393 0.29940 0.00003 -0.00003 0.00001 186 22 H 1S -0.00105 0.00004 0.16958 -0.50497 0.10678 187 2S -0.00053 0.00001 0.13289 -0.24570 0.04502 188 23 H 1S 0.00012 -0.00004 0.21912 0.19782 -0.60093 189 2S 0.00042 -0.00001 0.00904 0.03179 -0.13658 146 147 148 149 150 V V V V V Eigenvalues -- 2.08890 2.12024 2.14082 2.16020 2.23012 1 1 C 1S -0.02420 -0.00767 0.00693 0.00305 0.00496 2 2S -0.50749 -0.37215 -0.10818 0.03797 -0.03591 3 2PX -0.05221 -0.14156 -0.00784 0.00349 0.00814 4 2PY -0.16457 -0.05265 -0.06213 0.02747 -0.07306 5 2PZ -0.06286 -0.11547 -0.02156 0.00764 0.03322 6 3S 0.61378 0.94816 -0.34896 -0.08722 0.28736 7 3PX 0.36124 0.37275 -0.04485 -0.05099 -0.09291 8 3PY 0.22683 0.32684 0.19205 -0.08943 0.22227 9 3PZ 0.36945 0.32226 -0.14529 0.00205 0.13498 10 4XX -0.07828 -0.04204 0.05225 -0.01353 -0.09954 11 4YY 0.24072 -0.11403 0.18205 -0.03691 -0.03308 12 4ZZ -0.22866 0.11384 -0.25454 0.06715 0.18381 13 4XY -0.17205 -0.08366 -0.04906 -0.05175 -0.09622 14 4XZ 0.21386 0.18808 -0.15475 0.01417 -0.06074 15 4YZ -0.07716 0.08041 0.00154 -0.06112 0.18878 16 2 C 1S -0.00632 0.00566 -0.00621 0.00599 -0.00036 17 2S -0.02713 0.18578 0.02880 -0.13026 0.16851 18 2PX 0.11310 0.10395 0.02679 -0.00505 -0.01197 19 2PY 0.01551 -0.04339 0.03279 -0.07841 0.03847 20 2PZ 0.21728 0.01084 0.02862 -0.00450 0.02002 21 3S -0.13389 -0.69401 0.20340 -0.00856 -0.26062 22 3PX 0.16396 -0.42059 -0.44381 0.05217 0.04417 23 3PY -0.18483 -0.14832 0.35676 0.25360 -0.29811 24 3PZ -0.09344 0.06948 0.07507 -0.06427 -0.18477 25 4XX 0.19720 -0.22896 0.08152 0.02946 -0.14378 26 4YY -0.02413 0.09727 -0.17595 0.06591 0.14418 27 4ZZ -0.20288 0.06133 0.12665 -0.07179 -0.00864 28 4XY 0.04153 -0.27312 -0.16200 0.11532 0.07000 29 4XZ 0.10177 0.19426 -0.08325 0.06193 -0.02305 30 4YZ -0.09037 -0.06865 0.09298 -0.05996 -0.00264 31 3 C 1S -0.00634 -0.00564 -0.00624 0.00599 0.00036 32 2S -0.02754 -0.18560 0.02826 -0.13033 -0.16852 33 2PX 0.11303 -0.10392 0.02678 -0.00507 0.01194 34 2PY -0.01539 -0.04340 -0.03268 0.07842 0.03850 35 2PZ 0.21723 -0.01088 0.02860 -0.00453 -0.02007 36 3S -0.13283 0.69324 0.20506 -0.00832 0.26051 37 3PX 0.16408 0.42040 -0.44417 0.05220 -0.04400 38 3PY 0.18431 -0.14816 -0.35807 -0.25370 -0.29803 39 3PZ -0.09361 -0.06933 0.07517 -0.06429 0.18478 40 4XX 0.19730 0.22889 0.08154 0.02946 0.14378 41 4YY -0.02408 -0.09734 -0.17619 0.06594 -0.14405 42 4ZZ -0.20299 -0.06118 0.12684 -0.07181 0.00852 43 4XY -0.04158 -0.27304 0.16230 -0.11535 0.06996 44 4XZ 0.10174 -0.19419 -0.08323 0.06191 0.02308 45 4YZ 0.09038 -0.06869 -0.09288 0.05992 -0.00260 46 4 C 1S -0.02419 0.00766 0.00694 0.00305 -0.00496 47 2S -0.50737 0.37211 -0.10813 0.03800 0.03605 48 2PX -0.05222 0.14157 -0.00797 0.00351 -0.00809 49 2PY 0.16457 -0.05259 0.06210 -0.02746 -0.07313 50 2PZ -0.06287 0.11547 -0.02162 0.00766 -0.03318 51 3S 0.61282 -0.94791 -0.35081 -0.08737 -0.28732 52 3PX 0.36089 -0.37271 -0.04533 -0.05115 0.09284 53 3PY -0.22652 0.32678 -0.19150 0.08940 0.22240 54 3PZ 0.36911 -0.32225 -0.14605 0.00195 -0.13504 55 4XX -0.07834 0.04201 0.05236 -0.01361 0.09961 56 4YY 0.24080 0.11405 0.18199 -0.03687 0.03297 57 4ZZ -0.22867 -0.11385 -0.25468 0.06719 -0.18376 58 4XY 0.17196 -0.08373 0.04911 0.05173 -0.09621 59 4XZ 0.21382 -0.18804 -0.15468 0.01415 0.06074 60 4YZ 0.07714 0.08035 -0.00163 0.06113 0.18873 61 5 H 1S 0.09192 -0.09762 0.14132 0.02326 -0.04710 62 2S 0.12203 0.14750 -0.03578 -0.01535 0.05365 63 6 H 1S 0.09189 0.09758 0.14127 0.02323 0.04704 64 2S 0.12193 -0.14749 -0.03604 -0.01537 -0.05368 65 7 C 1S 0.00260 -0.00051 0.00370 0.02931 -0.00926 66 2S 0.02967 -0.33176 0.22713 0.49899 -0.01177 67 2PX -0.07171 0.14981 -0.01852 0.01355 0.02889 68 2PY -0.00541 -0.00770 0.11565 0.20719 0.07006 69 2PZ -0.04595 -0.02245 0.03371 0.07225 0.00188 70 3S -0.18181 1.23182 -0.07098 -0.52657 0.67277 71 3PX 0.23756 -0.15647 -0.08336 -0.35563 0.19307 72 3PY 0.15447 0.12900 -0.30697 -0.47170 0.42165 73 3PZ 0.20176 0.63352 -0.20158 -0.40944 0.26782 74 4XX 0.01391 0.06113 0.04925 -0.15265 -0.09902 75 4YY -0.04354 -0.01538 -0.10318 -0.22269 0.06336 76 4ZZ 0.02232 0.09782 0.03660 0.42237 0.03411 77 4XY -0.05156 0.05825 0.05421 0.03063 0.19497 78 4XZ 0.02495 -0.41789 -0.01224 -0.16809 0.07745 79 4YZ -0.04534 -0.00708 0.01937 0.00821 -0.34122 80 8 H 1S 0.09721 0.04064 -0.07796 -0.13454 0.14457 81 2S 0.15455 0.04296 -0.09108 -0.18508 0.08769 82 9 C 1S 0.00262 0.00049 0.00372 0.02931 0.00926 83 2S 0.03004 0.33163 0.22731 0.49902 0.01167 84 2PX -0.07179 -0.14977 -0.01853 0.01351 -0.02889 85 2PY 0.00542 -0.00772 -0.11563 -0.20717 0.07009 86 2PZ -0.04592 0.02247 0.03373 0.07228 -0.00191 87 3S -0.18336 -1.23130 -0.07233 -0.52671 -0.67273 88 3PX 0.23758 0.15638 -0.08342 -0.35558 -0.19307 89 3PY -0.15401 0.12909 0.30760 0.47158 0.42151 90 3PZ 0.20120 -0.63347 -0.20208 -0.40954 -0.26786 91 4XX 0.01383 -0.06101 0.04925 -0.15265 0.09903 92 4YY -0.04353 0.01534 -0.10320 -0.22270 -0.06343 93 4ZZ 0.02233 -0.09790 0.03661 0.42235 -0.03403 94 4XY 0.05162 0.05827 -0.05420 -0.03063 0.19497 95 4XZ 0.02506 0.41780 -0.01217 -0.16800 -0.07749 96 4YZ 0.04531 -0.00706 -0.01940 -0.00811 -0.34121 97 10 H 1S 0.09718 -0.04064 -0.07803 -0.13452 -0.14455 98 2S 0.15445 -0.04307 -0.09122 -0.18505 -0.08768 99 11 H 1S 0.01161 0.04471 0.16810 0.02310 0.12659 100 2S -0.10627 -0.06172 0.15028 0.08956 0.03821 101 12 H 1S 0.01163 -0.04465 0.16786 0.02313 -0.12666 102 2S -0.10635 0.06177 0.15002 0.08954 -0.03820 103 13 C 1S -0.00784 -0.01015 0.01554 -0.01200 0.00443 104 2S 0.42775 -0.26094 -0.19533 -0.04672 0.11283 105 2PX -0.01442 0.00897 0.02600 -0.02388 0.03454 106 2PY -0.12060 0.03427 0.08261 -0.03313 -0.02767 107 2PZ -0.09779 0.05371 0.09494 0.00021 -0.00955 108 3S -0.16597 0.44342 -0.12668 0.24011 -0.51270 109 3PX 0.06191 -0.09136 0.57247 -0.00740 -0.04662 110 3PY 0.21693 -0.15926 -0.09721 0.15053 0.11282 111 3PZ 0.33238 -0.00027 -0.17847 0.01204 0.03818 112 4XX 0.41127 0.14018 0.15277 0.01579 -0.12118 113 4YY -0.21631 -0.07207 0.17035 -0.06563 0.01468 114 4ZZ -0.24214 -0.03001 -0.24558 0.02983 0.07160 115 4XY 0.00441 -0.13823 0.42641 -0.10238 0.10165 116 4XZ 0.03461 0.05560 0.17074 -0.01756 0.12129 117 4YZ 0.15236 0.13879 -0.07768 -0.04711 -0.00662 118 14 H 1S -0.21126 -0.04519 -0.40546 0.05420 0.05611 119 2S -0.06025 -0.05266 0.02621 -0.15347 0.00841 120 15 H 1S -0.10247 -0.12154 0.36359 -0.08150 0.12638 121 2S -0.02395 0.01788 0.17099 -0.01674 -0.05206 122 16 C 1S -0.00782 0.01015 0.01554 -0.01200 -0.00444 123 2S 0.42801 0.26071 -0.19535 -0.04667 -0.11283 124 2PX -0.01442 -0.00897 0.02597 -0.02387 -0.03455 125 2PY 0.12057 0.03419 -0.08264 0.03312 -0.02767 126 2PZ -0.09788 -0.05367 0.09485 0.00018 0.00952 127 3S -0.16640 -0.44320 -0.12576 0.24005 0.51285 128 3PX 0.06208 0.09150 0.57234 -0.00751 0.04651 129 3PY -0.21706 -0.15915 0.09740 -0.15049 0.11277 130 3PZ 0.33246 0.00006 -0.17820 0.01207 -0.03821 131 4XX 0.41130 -0.14032 0.15280 0.01579 0.12120 132 4YY -0.21639 0.07224 0.17038 -0.06562 -0.01472 133 4ZZ -0.24209 0.03001 -0.24562 0.02983 -0.07161 134 4XY -0.00436 -0.13831 -0.42619 0.10225 0.10172 135 4XZ 0.03476 -0.05555 0.17105 -0.01761 -0.12120 136 4YZ -0.15239 0.13881 0.07741 0.04712 -0.00659 137 17 H 1S -0.21130 0.04519 -0.40551 0.05419 -0.05605 138 2S -0.06027 0.05264 0.02612 -0.15336 -0.00846 139 18 H 1S -0.10240 0.12167 0.36349 -0.08151 -0.12641 140 2S -0.02388 -0.01782 0.17090 -0.01676 0.05202 141 19 O 1S 0.00837 0.00358 -0.00121 0.01026 -0.00638 142 2S 0.02706 -0.40721 -0.09760 -0.16436 -0.09723 143 2PX 0.02101 0.12335 0.01853 -0.10023 0.04291 144 2PY -0.00423 0.11674 0.03758 0.13014 0.01729 145 2PZ 0.04383 0.05927 -0.05920 -0.07369 -0.06362 146 3S -0.25937 0.82583 0.30550 0.11091 0.36355 147 3PX 0.03695 -0.33793 -0.15694 -0.05116 -0.24582 148 3PY 0.11348 -0.20459 -0.14645 -0.09945 -0.13453 149 3PZ -0.12573 -0.09393 0.17307 -0.12511 0.17421 150 4XX 0.13465 -0.00353 -0.09121 -0.21683 -0.11198 151 4YY 0.02518 -0.08759 -0.06109 0.01732 -0.00475 152 4ZZ -0.12156 -0.04408 0.11953 0.19803 0.08560 153 4XY -0.09784 -0.02204 0.15997 -0.00513 0.29767 154 4XZ 0.04813 0.06930 -0.03876 0.05674 -0.05783 155 4YZ 0.09327 -0.01361 -0.10205 -0.01140 -0.24721 156 20 O 1S 0.00837 -0.00358 -0.00121 0.01026 0.00638 157 2S 0.02729 0.40728 -0.09749 -0.16428 0.09723 158 2PX 0.02096 -0.12333 0.01852 -0.10027 -0.04292 159 2PY 0.00427 0.11675 -0.03756 -0.13015 0.01731 160 2PZ 0.04383 -0.05934 -0.05918 -0.07369 0.06363 161 3S -0.26005 -0.82595 0.30512 0.11076 -0.36353 162 3PX 0.03720 0.33793 -0.15682 -0.05107 0.24586 163 3PY -0.11363 -0.20454 0.14633 0.09940 -0.13456 164 3PZ -0.12568 0.09417 0.17302 -0.12511 -0.17423 165 4XX 0.13465 0.00350 -0.09122 -0.21681 0.11201 166 4YY 0.02521 0.08759 -0.06106 0.01734 0.00469 167 4ZZ -0.12150 0.04415 0.11954 0.19802 -0.08558 168 4XY 0.09782 -0.02214 -0.15993 0.00516 0.29772 169 4XZ 0.04815 -0.06935 -0.03870 0.05672 0.05780 170 4YZ -0.09330 -0.01357 0.10207 0.01143 -0.24725 171 21 C 1S 0.00181 0.00000 -0.00352 -0.02379 0.00000 172 2S -0.06292 0.00008 0.11884 -0.54521 -0.00001 173 2PX 0.01955 -0.00002 -0.08058 0.08810 0.00001 174 2PY -0.00002 -0.09742 -0.00002 0.00000 -0.02688 175 2PZ 0.00598 -0.00001 -0.03117 0.05959 0.00001 176 3S 0.19880 -0.00013 -0.19487 0.89120 -0.00003 177 3PX -0.36930 0.00025 0.56826 -0.79442 -0.00006 178 3PY 0.00003 0.07224 -0.00004 -0.00004 -0.03456 179 3PZ 0.29278 -0.00013 -0.40696 -0.46858 0.00006 180 4XX -0.07064 0.00008 0.01230 -0.37011 0.00001 181 4YY 0.05358 -0.00006 0.04675 0.32820 -0.00008 182 4ZZ 0.04972 -0.00003 -0.10221 0.04603 0.00007 183 4XY 0.00000 -0.05181 0.00004 0.00008 0.49485 184 4XZ -0.07266 -0.00002 0.17994 0.59073 -0.00007 185 4YZ -0.00002 -0.11397 -0.00004 -0.00004 -0.43031 186 22 H 1S 0.11012 -0.00010 -0.08759 0.37356 0.00001 187 2S 0.14948 -0.00008 -0.26593 0.05193 0.00004 188 23 H 1S -0.18789 0.00009 0.31878 0.05108 -0.00004 189 2S -0.11895 0.00006 0.06771 0.04138 0.00001 151 152 153 154 155 V V V V V Eigenvalues -- 2.25488 2.26203 2.27990 2.29193 2.30961 1 1 C 1S 0.00534 -0.02238 0.00026 0.01260 0.02770 2 2S 0.29629 -0.28916 -0.03797 0.17022 0.54297 3 2PX 0.06239 0.02100 -0.01855 -0.03324 0.11272 4 2PY 0.06915 0.02397 -0.03767 -0.04659 -0.05141 5 2PZ 0.07946 -0.02834 0.01443 0.04479 0.11652 6 3S -0.32455 3.02047 -0.05386 -1.29023 -2.44988 7 3PX -0.23294 0.87962 -0.07275 -0.80741 -1.07103 8 3PY -0.03598 1.01083 0.01007 -0.62393 -0.85822 9 3PZ -0.03779 1.37633 -0.03875 -0.43920 -0.91781 10 4XX -0.14055 -0.20802 -0.13599 -0.32785 -0.16301 11 4YY -0.15654 0.06673 0.10497 -0.06418 0.03708 12 4ZZ 0.28925 0.20368 0.00995 0.34044 0.12964 13 4XY 0.02786 0.01986 0.03286 -0.34214 -0.02163 14 4XZ -0.10424 0.02017 -0.02595 -0.00216 -0.17952 15 4YZ -0.08139 -0.06050 -0.05738 0.30651 0.22876 16 2 C 1S -0.00562 0.03001 -0.00758 -0.00581 -0.01774 17 2S -0.15879 0.63342 -0.02558 -0.14973 -0.21028 18 2PX -0.02935 0.06881 0.00078 -0.06024 -0.14264 19 2PY -0.01447 0.11305 0.00628 0.00791 0.01619 20 2PZ -0.04412 0.04549 -0.00849 -0.01429 -0.14957 21 3S 0.43938 -2.75548 0.11648 1.10650 1.60862 22 3PX 0.19190 0.53747 0.00394 0.18814 0.05134 23 3PY -0.15301 -1.82986 0.18152 0.50847 0.87149 24 3PZ -0.23909 -0.43072 -0.01550 -0.01492 0.25079 25 4XX -0.18970 -0.06232 -0.12253 -0.13273 -0.09719 26 4YY 0.33455 0.21249 -0.07666 0.03797 0.09351 27 4ZZ -0.11969 -0.24641 0.19518 0.14498 0.08929 28 4XY 0.27565 0.29455 -0.03572 0.05691 0.13909 29 4XZ 0.10734 0.20840 -0.09801 -0.04926 -0.20252 30 4YZ -0.11960 -0.14947 -0.08352 -0.22456 0.12014 31 3 C 1S -0.00559 -0.02999 -0.00758 0.00581 0.01776 32 2S -0.15830 -0.63346 -0.02572 0.14966 0.21052 33 2PX -0.02932 -0.06888 0.00084 0.06023 0.14277 34 2PY 0.01440 0.11311 -0.00623 0.00792 0.01615 35 2PZ -0.04412 -0.04556 -0.00838 0.01426 0.14964 36 3S 0.43686 2.75512 0.11671 -1.10642 -1.60971 37 3PX 0.19232 -0.53677 0.00363 -0.18814 -0.05108 38 3PY 0.15450 -1.82932 -0.18180 0.50857 0.87229 39 3PZ -0.23972 0.43081 -0.01534 0.01476 -0.25106 40 4XX -0.18970 0.06235 -0.12248 0.13255 0.09626 41 4YY 0.33468 -0.21202 -0.07677 -0.03793 -0.09342 42 4ZZ -0.11990 0.24592 0.19522 -0.14481 -0.08847 43 4XY -0.27594 0.29416 0.03596 0.05685 0.13908 44 4XZ 0.10751 -0.20821 -0.09791 0.04926 0.20203 45 4YZ 0.11987 -0.14943 0.08350 -0.22443 0.12091 46 4 C 1S 0.00533 0.02238 0.00025 -0.01260 -0.02774 47 2S 0.29596 0.28966 -0.03825 -0.17020 -0.54353 48 2PX 0.06237 -0.02087 -0.01867 0.03324 -0.11282 49 2PY -0.06908 0.02380 0.03763 -0.04657 -0.05106 50 2PZ 0.07942 0.02844 0.01433 -0.04476 -0.11640 51 3S -0.32219 -3.02040 -0.05347 1.29023 2.45112 52 3PX -0.23233 -0.87984 -0.07234 0.80746 1.07148 53 3PY 0.03524 1.01077 -0.01028 -0.62378 -0.85818 54 3PZ -0.03663 -1.37645 -0.03864 0.43934 0.91858 55 4XX -0.14082 0.20823 -0.13574 0.32775 0.16194 56 4YY -0.15659 -0.06717 0.10493 0.06418 -0.03646 57 4ZZ 0.28961 -0.20343 0.00972 -0.34036 -0.12932 58 4XY -0.02780 0.01991 -0.03285 -0.34213 -0.02170 59 4XZ -0.10417 -0.02013 -0.02585 0.00216 0.17981 60 4YZ 0.08142 -0.06057 0.05743 0.30650 0.22914 61 5 H 1S 0.03567 0.08589 0.01516 -0.16550 -0.11649 62 2S -0.05453 0.44745 -0.03309 -0.25763 -0.33512 63 6 H 1S 0.03567 -0.08598 0.01522 0.16548 0.11644 64 2S -0.05420 -0.44748 -0.03301 0.25765 0.33528 65 7 C 1S 0.00917 -0.00587 0.01449 -0.00438 0.03589 66 2S 0.06257 -0.06737 0.41299 -0.33284 0.81749 67 2PX 0.03248 0.02029 0.01624 -0.05085 0.11570 68 2PY -0.01077 -0.02205 0.15946 0.00246 -0.05858 69 2PZ 0.00216 0.04074 0.03547 -0.10884 0.22818 70 3S -0.24827 0.58167 -0.42906 0.88625 -3.33650 71 3PX -0.02459 -0.12298 -0.08130 0.32870 -0.96824 72 3PY 0.10530 0.24403 -0.23435 0.65635 -1.54190 73 3PZ -0.16592 0.03441 -0.40286 0.37851 -1.83924 74 4XX 0.08594 0.02575 0.32999 0.17203 -0.14976 75 4YY 0.02631 -0.01451 -0.20865 -0.01940 -0.02517 76 4ZZ -0.10186 0.01310 -0.14995 -0.10850 0.07819 77 4XY -0.03436 -0.03352 -0.04766 -0.01943 -0.00133 78 4XZ 0.00414 -0.14636 -0.16201 0.20576 -0.20427 79 4YZ 0.08959 0.07226 0.14667 0.02118 0.06598 80 8 H 1S -0.00905 -0.01744 -0.00122 0.06387 -0.22740 81 2S -0.01745 -0.05168 -0.15369 0.23155 -0.60869 82 9 C 1S 0.00916 0.00587 0.01447 0.00439 -0.03591 83 2S 0.06247 0.06721 0.41244 0.33293 -0.81803 84 2PX 0.03245 -0.02026 0.01617 0.05087 -0.11571 85 2PY 0.01080 -0.02196 -0.15951 0.00245 -0.05840 86 2PZ 0.00216 -0.04075 0.03534 0.10885 -0.22820 87 3S -0.24750 -0.58173 -0.42704 -0.88636 3.33711 88 3PX -0.02449 0.12291 -0.08073 -0.32875 0.96853 89 3PY -0.10576 0.24373 0.23345 0.65635 -1.54192 90 3PZ -0.16566 -0.03441 -0.40175 -0.37877 1.84013 91 4XX 0.08594 -0.02577 0.33007 -0.17205 0.14929 92 4YY 0.02626 0.01463 -0.20867 0.01941 0.02546 93 4ZZ -0.10180 -0.01316 -0.14996 0.10851 -0.07796 94 4XY 0.03440 -0.03345 0.04764 -0.01948 -0.00134 95 4XZ 0.00415 0.14632 -0.16184 -0.20572 0.20457 96 4YZ -0.08964 0.07222 -0.14665 0.02117 0.06619 97 10 H 1S -0.00902 0.01747 -0.00111 -0.06391 0.22742 98 2S -0.01739 0.05173 -0.15332 -0.23162 0.60894 99 11 H 1S -0.24486 0.21656 0.06748 -0.00611 0.01337 100 2S -0.10047 0.41321 0.06037 -0.08691 -0.18104 101 12 H 1S -0.24472 -0.21690 0.06739 0.00606 -0.01334 102 2S -0.10014 -0.41336 0.06030 0.08684 0.18070 103 13 C 1S -0.00905 0.04517 -0.00306 -0.00477 0.00359 104 2S -0.01615 0.23778 -0.13663 -0.32451 0.39008 105 2PX 0.04406 0.02993 -0.02810 -0.03933 0.02854 106 2PY 0.02301 0.00251 -0.01278 0.05411 -0.02521 107 2PZ -0.00969 0.12393 0.05871 0.04406 -0.13819 108 3S 0.07923 -2.46479 0.15365 0.95036 -0.09806 109 3PX -0.00349 0.42871 0.12919 0.40326 -0.46799 110 3PY -0.03218 0.59314 0.02675 -0.00677 0.10956 111 3PZ -0.13647 0.41300 -0.03958 -0.34856 -0.10716 112 4XX 0.18305 -0.12506 -0.03192 0.22146 -0.14627 113 4YY -0.02467 -0.09677 -0.04746 -0.13084 0.09695 114 4ZZ -0.18526 0.22750 0.11100 -0.00531 -0.02669 115 4XY 0.12599 0.41822 0.00504 -0.10459 -0.03521 116 4XZ 0.45752 -0.18526 -0.21458 0.01867 0.21793 117 4YZ -0.10118 -0.11242 0.04536 -0.03134 0.12421 118 14 H 1S -0.26129 0.06708 0.05964 -0.20444 0.07140 119 2S 0.12499 -0.01801 -0.17059 -0.13572 0.21299 120 15 H 1S 0.26811 0.19088 -0.11766 -0.03157 0.08329 121 2S -0.02698 0.06599 0.08275 0.08549 -0.11624 122 16 C 1S -0.00899 -0.04519 -0.00309 0.00477 -0.00360 123 2S -0.01598 -0.23779 -0.13699 0.32457 -0.38948 124 2PX 0.04411 -0.02993 -0.02812 0.03935 -0.02856 125 2PY -0.02306 0.00240 0.01280 0.05412 -0.02500 126 2PZ -0.00956 -0.12406 0.05873 -0.04406 0.13811 127 3S 0.07687 2.46528 0.15495 -0.95035 0.09780 128 3PX -0.00289 -0.42896 0.12911 -0.40324 0.46801 129 3PY 0.03152 0.59303 -0.02630 -0.00668 0.10955 130 3PZ -0.13576 -0.41335 -0.03988 0.34841 0.10710 131 4XX 0.18302 0.12503 -0.03178 -0.22134 0.14636 132 4YY -0.02480 0.09673 -0.04745 0.13075 -0.09740 133 4ZZ -0.18506 -0.22750 0.11089 0.00525 0.02686 134 4XY -0.12641 0.41851 -0.00493 -0.10468 -0.03558 135 4XZ 0.45754 0.18571 -0.21457 -0.01853 -0.21793 136 4YZ 0.10126 -0.11230 -0.04531 -0.03132 0.12402 137 17 H 1S -0.26141 -0.06707 0.05958 0.20428 -0.07162 138 2S 0.12489 0.01807 -0.17054 0.13579 -0.21276 139 18 H 1S 0.26831 -0.19080 -0.11774 0.03171 -0.08330 140 2S -0.02702 -0.06612 0.08280 -0.08546 0.11641 141 19 O 1S -0.00068 0.00381 0.01180 -0.01386 0.02468 142 2S -0.02153 -0.11113 -0.11459 0.16136 0.08551 143 2PX -0.01404 0.03723 0.00231 -0.11127 0.07198 144 2PY 0.00735 0.03273 0.05185 -0.05841 0.06707 145 2PZ 0.00968 0.02408 -0.05033 -0.03607 0.09272 146 3S 0.11249 0.14869 0.07774 0.08814 -1.26691 147 3PX -0.04678 -0.03950 -0.20888 0.15677 0.32697 148 3PY 0.01695 -0.08059 0.02036 -0.01631 0.15840 149 3PZ -0.04914 -0.03906 0.01842 -0.01349 -0.02192 150 4XX 0.15564 0.05813 0.44488 -0.02999 0.07571 151 4YY -0.03044 -0.00522 -0.04905 0.04240 0.07279 152 4ZZ -0.13753 -0.06479 -0.35879 -0.02552 -0.06356 153 4XY -0.02975 -0.06701 -0.10014 -0.11044 -0.04002 154 4XZ -0.03540 0.02324 -0.13959 -0.11866 0.32525 155 4YZ -0.01276 0.07514 0.01335 0.13117 0.08713 156 20 O 1S -0.00069 -0.00382 0.01179 0.01386 -0.02469 157 2S -0.02157 0.11117 -0.11458 -0.16135 -0.08523 158 2PX -0.01405 -0.03729 0.00225 0.11126 -0.07197 159 2PY -0.00735 0.03274 -0.05179 -0.05841 0.06713 160 2PZ 0.00966 -0.02405 -0.05037 0.03608 -0.09266 161 3S 0.11274 -0.14865 0.07845 -0.08815 1.26645 162 3PX -0.04681 0.03963 -0.20907 -0.15679 -0.32668 163 3PY -0.01687 -0.08061 -0.02032 -0.01632 0.15833 164 3PZ -0.04912 0.03892 0.01839 0.01347 0.02195 165 4XX 0.15567 -0.05811 0.44485 0.02997 -0.07637 166 4YY -0.03044 0.00527 -0.04911 -0.04237 -0.07275 167 4ZZ -0.13759 0.06467 -0.35875 0.02553 0.06418 168 4XY 0.02974 -0.06692 0.10010 -0.11045 -0.04036 169 4XZ -0.03545 -0.02318 -0.13982 0.11867 -0.32507 170 4YZ 0.01273 0.07510 -0.01336 0.13118 0.08730 171 21 C 1S -0.00306 0.00000 -0.01733 0.00000 0.00001 172 2S -0.02637 -0.00004 -0.22519 -0.00001 0.00026 173 2PX -0.01467 0.00003 -0.00265 -0.00001 -0.00005 174 2PY 0.00001 -0.02985 -0.00002 0.02849 0.00326 175 2PZ -0.00714 0.00002 -0.00542 -0.00001 -0.00002 176 3S 0.14815 0.00001 0.59237 0.00008 -0.00042 177 3PX -0.09931 -0.00016 -0.38696 -0.00002 0.00038 178 3PY 0.00001 0.00449 -0.00002 -0.05828 0.00060 179 3PZ 0.03676 0.00013 -0.23914 -0.00003 0.00006 180 4XX 0.05837 0.00003 0.22076 -0.00001 -0.00027 181 4YY 0.02482 0.00001 0.17277 0.00004 -0.00014 182 4ZZ -0.08589 -0.00003 -0.39350 -0.00003 0.00037 183 4XY 0.00002 -0.12315 -0.00001 -0.12015 -0.18049 184 4XZ 0.07835 -0.00003 0.33382 0.00004 -0.00017 185 4YZ -0.00004 0.11207 -0.00003 0.20552 0.11507 186 22 H 1S 0.00467 0.00002 -0.01863 0.00000 0.00005 187 2S 0.02717 0.00008 0.07717 -0.00001 -0.00015 188 23 H 1S 0.04252 -0.00005 0.21634 0.00001 -0.00018 189 2S -0.10819 -0.00005 -0.07881 -0.00001 0.00013 156 157 158 159 160 V V V V V Eigenvalues -- 2.31855 2.37117 2.40151 2.43436 2.44809 1 1 C 1S 0.01661 -0.00558 -0.00279 0.03280 0.01161 2 2S 0.20447 -0.04850 -0.02197 0.20605 0.07423 3 2PX 0.04278 0.07419 -0.03291 0.12601 0.00413 4 2PY 0.14725 -0.04616 0.07462 -0.16079 -0.02599 5 2PZ -0.05267 0.04205 -0.00969 0.08321 0.00893 6 3S -0.49092 1.15372 0.53332 0.60714 -0.43371 7 3PX -0.11096 0.29325 0.32166 0.39696 -0.15583 8 3PY -0.08785 0.70958 0.16981 -0.16619 0.10213 9 3PZ -0.24679 0.28096 0.36034 0.42501 -0.10957 10 4XX 0.43952 0.02160 0.22369 0.14457 -0.07985 11 4YY -0.22118 0.03271 0.03910 -0.25374 0.08797 12 4ZZ -0.16250 0.01992 -0.27726 0.13187 -0.01200 13 4XY -0.06913 0.17701 -0.44796 0.15922 -0.02554 14 4XZ -0.12311 -0.08330 -0.11306 -0.29182 -0.14934 15 4YZ 0.15392 0.04237 0.19938 -0.12949 -0.07032 16 2 C 1S -0.01287 0.00981 -0.01344 0.05973 -0.02215 17 2S -0.11754 0.49842 0.39354 1.20392 -0.07076 18 2PX -0.04385 0.06015 0.08592 -0.02548 0.00557 19 2PY -0.03143 0.14164 0.11429 0.20218 0.03028 20 2PZ -0.01836 0.05725 0.20364 -0.13382 0.04874 21 3S 0.57391 -0.59690 -0.55215 -3.64869 0.75099 22 3PX -0.12470 -0.09678 -0.11133 -0.00961 -0.11027 23 3PY 0.33508 -0.76946 -0.42861 -1.91378 0.19336 24 3PZ 0.10595 0.00661 0.15129 -0.47525 0.09139 25 4XX 0.39074 -0.17610 0.12077 -0.05108 -0.25148 26 4YY -0.00074 0.20290 -0.13995 -0.05761 0.21187 27 4ZZ -0.38173 -0.08515 -0.12889 -0.08235 0.04057 28 4XY -0.03361 0.06818 -0.11106 -0.02367 -0.08593 29 4XZ 0.19083 0.00706 0.08916 -0.23931 0.05724 30 4YZ 0.31899 0.21509 0.07677 -0.14083 0.09935 31 3 C 1S -0.01279 -0.00979 0.01347 -0.05952 -0.02221 32 2S -0.11654 -0.49822 -0.39332 -1.20338 -0.07220 33 2PX -0.04348 -0.06018 -0.08597 0.02544 0.00562 34 2PY 0.03139 0.14162 0.11423 0.20250 -0.03002 35 2PZ -0.01806 -0.05728 -0.20372 0.13346 0.04884 36 3S 0.56766 0.59609 0.55130 3.64258 0.75515 37 3PX -0.12453 0.09679 0.11126 0.01038 -0.11020 38 3PY -0.33145 -0.76931 -0.42851 -1.91230 -0.19559 39 3PZ 0.10499 -0.00650 -0.15129 0.47509 0.09190 40 4XX 0.39093 0.17612 -0.12078 0.05261 -0.25147 41 4YY -0.00085 -0.20290 0.13972 0.05622 0.21192 42 4ZZ -0.38205 0.08511 0.12913 0.08235 0.04077 43 4XY 0.03385 0.06829 -0.11108 -0.02437 0.08578 44 4XZ 0.19135 -0.00711 -0.08931 0.23876 0.05744 45 4YZ -0.31869 0.21513 0.07696 -0.14005 -0.09951 46 4 C 1S 0.01653 0.00557 0.00278 -0.03288 0.01157 47 2S 0.20296 0.04844 0.02190 -0.20620 0.07403 48 2PX 0.04261 -0.07418 0.03286 -0.12591 0.00401 49 2PY -0.14733 -0.04617 0.07464 -0.16097 0.02581 50 2PZ -0.05292 -0.04206 0.00968 -0.08313 0.00885 51 3S -0.48272 -1.15344 -0.53303 -0.60420 -0.43437 52 3PX -0.10763 -0.29324 -0.32163 -0.39595 -0.15635 53 3PY 0.08486 0.70952 0.16975 -0.16544 -0.10235 54 3PZ -0.24370 -0.28096 -0.36031 -0.42428 -0.11016 55 4XX 0.43985 -0.02162 -0.22370 -0.14421 -0.08013 56 4YY -0.22127 -0.03267 -0.03912 0.25314 0.08831 57 4ZZ -0.16265 -0.01996 0.27725 -0.13167 -0.01211 58 4XY 0.06885 0.17701 -0.44809 0.15905 0.02555 59 4XZ -0.12271 0.08334 0.11320 0.29298 -0.14896 60 4YZ -0.15314 0.04233 0.19940 -0.12990 0.07021 61 5 H 1S 0.02343 0.00508 0.18316 0.13528 0.11067 62 2S -0.04966 0.19340 0.09157 0.02047 -0.03304 63 6 H 1S 0.02378 -0.00514 -0.18327 -0.13607 0.11045 64 2S -0.04852 -0.19336 -0.09156 -0.02028 -0.03311 65 7 C 1S 0.00628 -0.02962 -0.01475 -0.03476 0.00272 66 2S 0.11203 -0.67444 -0.06287 -0.35724 -0.06191 67 2PX -0.00137 -0.02422 0.06266 -0.00339 -0.01801 68 2PY 0.04706 0.04965 0.03669 0.07572 0.00736 69 2PZ -0.00396 -0.14797 0.03061 -0.01439 -0.01525 70 3S -0.19142 2.73337 0.64405 1.86920 -0.01989 71 3PX -0.07715 0.45862 -0.12506 -0.26804 -0.16588 72 3PY -0.06813 1.25634 0.13853 0.59229 -0.04396 73 3PZ -0.15164 1.20171 0.05229 0.40869 0.02875 74 4XX 0.09632 0.22698 0.02320 -0.08746 -0.28049 75 4YY -0.05350 0.02310 0.04599 0.07916 0.03302 76 4ZZ -0.04815 -0.14139 -0.06393 0.03186 0.26994 77 4XY -0.01204 0.07973 0.09015 0.17190 0.04715 78 4XZ -0.07047 0.02414 -0.06041 -0.10256 0.01953 79 4YZ 0.05585 -0.06468 -0.06180 -0.15490 0.00562 80 8 H 1S -0.01197 0.15675 -0.01287 -0.00698 -0.11080 81 2S -0.03686 0.40360 -0.02577 0.00612 0.03433 82 9 C 1S 0.00618 0.02961 0.01474 0.03473 0.00277 83 2S 0.10992 0.67433 0.06277 0.35749 -0.06140 84 2PX -0.00167 0.02421 -0.06267 0.00327 -0.01801 85 2PY -0.04721 0.04966 0.03670 0.07569 -0.00727 86 2PZ -0.00452 0.14795 -0.03061 0.01446 -0.01521 87 3S -0.18253 -2.73311 -0.64379 -1.86896 -0.02234 88 3PX -0.07471 -0.45872 0.12507 0.26808 -0.16549 89 3PY 0.06396 1.25622 0.13854 0.59226 0.04475 90 3PZ -0.14681 -1.20186 -0.05223 -0.40877 0.02818 91 4XX 0.09670 -0.22699 -0.02314 0.08748 -0.28032 92 4YY -0.05346 -0.02313 -0.04600 -0.07933 0.03292 93 4ZZ -0.04831 0.14143 0.06388 -0.03190 0.26983 94 4XY 0.01202 0.07970 0.09015 0.17190 -0.04693 95 4XZ -0.07007 -0.02421 0.06038 0.10254 0.01966 96 4YZ -0.05567 -0.06461 -0.06176 -0.15495 -0.00578 97 10 H 1S -0.01134 -0.15675 0.01289 0.00700 -0.11076 98 2S -0.03529 -0.40366 0.02575 -0.00621 0.03428 99 11 H 1S -0.02999 0.21473 -0.02753 0.01759 -0.15589 100 2S 0.11481 0.17120 0.11874 0.36919 0.05472 101 12 H 1S -0.02983 -0.21463 0.02774 -0.01640 -0.15593 102 2S 0.11556 -0.17118 -0.11874 -0.36955 0.05428 103 13 C 1S 0.00906 -0.03635 -0.01019 0.08720 0.01636 104 2S -0.14212 -0.30694 -0.04540 0.54226 0.09296 105 2PX 0.00445 -0.07043 0.01123 -0.00274 0.01845 106 2PY 0.05586 -0.08806 -0.06828 0.06183 -0.01343 107 2PZ 0.02242 0.08785 0.01362 0.13735 0.05365 108 3S -0.08168 0.74599 0.00311 -4.01147 -0.50534 109 3PX -0.06822 0.12549 -0.19948 0.77293 0.06006 110 3PY -0.01943 -0.46711 0.08523 0.99695 -0.07614 111 3PZ 0.13232 -0.51257 -0.12062 1.13375 0.18742 112 4XX 0.00178 -0.41708 -0.31076 0.37298 0.09009 113 4YY 0.18390 0.17475 0.12073 -0.21798 0.05220 114 4ZZ -0.13463 0.23394 0.15827 -0.14873 -0.13856 115 4XY -0.14002 -0.32198 -0.11031 -0.11690 0.03273 116 4XZ 0.02885 -0.05780 0.08468 0.01708 -0.14645 117 4YZ -0.06179 0.28819 -0.41435 -0.14913 0.03392 118 14 H 1S 0.09820 0.23948 0.21530 0.05888 -0.02836 119 2S -0.04147 -0.08106 -0.02159 -0.20929 0.13067 120 15 H 1S -0.00834 -0.12721 0.10414 0.23216 -0.01610 121 2S -0.08662 0.28074 -0.05999 0.08826 0.01998 122 16 C 1S 0.00910 0.03634 0.01019 -0.08730 0.01626 123 2S -0.14282 0.30686 0.04530 -0.54292 0.09237 124 2PX 0.00441 0.07039 -0.01125 0.00257 0.01843 125 2PY -0.05596 -0.08808 -0.06829 0.06164 0.01350 126 2PZ 0.02285 -0.08782 -0.01362 -0.13763 0.05350 127 3S -0.08368 -0.74563 -0.00274 4.01442 -0.50083 128 3PX -0.06694 -0.12560 0.19951 -0.77287 0.05921 129 3PY 0.01925 -0.46707 0.08522 0.99647 0.07734 130 3PZ 0.13318 0.51251 0.12036 -1.13595 0.18622 131 4XX 0.00220 0.41690 0.31064 -0.37361 0.08979 132 4YY 0.18353 -0.17463 -0.12093 0.21761 0.05242 133 4ZZ -0.13448 -0.23387 -0.15794 0.14974 -0.13848 134 4XY 0.13955 -0.32188 -0.11040 -0.11687 -0.03283 135 4XZ 0.02805 0.05786 -0.08455 -0.01599 -0.14646 136 4YZ 0.06202 0.28813 -0.41437 -0.14873 -0.03423 137 17 H 1S 0.09806 -0.23929 -0.21532 -0.05903 -0.02843 138 2S -0.04193 0.08095 0.02158 0.20926 0.13083 139 18 H 1S -0.00852 0.12705 -0.10411 -0.23171 -0.01644 140 2S -0.08634 -0.28069 0.06005 -0.08810 0.01994 141 19 O 1S -0.00063 -0.01630 -0.00068 0.01017 -0.01356 142 2S -0.09044 -0.07088 -0.09541 -0.11030 -0.05394 143 2PX -0.00599 -0.05279 0.02079 0.05449 -0.04948 144 2PY 0.02237 -0.02579 0.02712 0.03273 0.00414 145 2PZ -0.01232 -0.02570 0.02204 -0.01991 0.03763 146 3S 0.17753 0.84532 0.19591 0.22116 0.34004 147 3PX -0.06549 -0.13219 -0.06451 -0.21250 0.13745 148 3PY -0.04540 -0.16212 -0.07937 -0.05642 -0.15558 149 3PZ -0.04362 -0.05411 -0.06383 0.05576 -0.23228 150 4XX 0.15042 -0.03315 0.03749 0.22028 -0.18461 151 4YY 0.01122 -0.01453 0.00468 -0.03529 0.04270 152 4ZZ -0.17892 -0.02769 -0.06718 -0.15268 0.07280 153 4XY -0.08742 -0.09228 -0.03303 -0.02679 -0.24410 154 4XZ -0.02506 -0.17212 0.04474 -0.16068 0.10048 155 4YZ 0.04786 0.10955 0.07840 0.03263 0.35412 156 20 O 1S -0.00069 0.01629 0.00067 -0.01017 -0.01358 157 2S -0.09076 0.07086 0.09544 0.11044 -0.05385 158 2PX -0.00613 0.05279 -0.02078 -0.05448 -0.04955 159 2PY -0.02224 -0.02579 0.02713 0.03278 -0.00410 160 2PZ -0.01256 0.02569 -0.02205 0.01993 0.03765 161 3S 0.18090 -0.84520 -0.19593 -0.22136 0.33981 162 3PX -0.06642 0.13224 0.06451 0.21248 0.13772 163 3PY 0.04586 -0.16203 -0.07936 -0.05659 0.15549 164 3PZ -0.04352 0.05417 0.06394 -0.05577 -0.23238 165 4XX 0.15021 0.03310 -0.03749 -0.22017 -0.18496 166 4YY 0.01100 0.01458 -0.00468 0.03518 0.04265 167 4ZZ -0.17871 0.02766 0.06716 0.15269 0.07316 168 4XY 0.08728 -0.09225 -0.03311 -0.02667 0.24408 169 4XZ -0.02593 0.17217 -0.04474 0.16066 0.10067 170 4YZ -0.04763 0.10952 0.07849 0.03244 -0.35408 171 21 C 1S -0.00229 0.00000 0.00000 -0.00001 0.00405 172 2S -0.17433 0.00002 0.00008 0.00026 -0.01199 173 2PX 0.05154 0.00001 -0.00002 -0.00011 0.03020 174 2PY 0.00002 -0.00368 -0.01965 0.01621 0.00003 175 2PZ 0.02230 0.00001 0.00000 -0.00005 -0.00131 176 3S 0.19969 -0.00016 -0.00013 -0.00010 -0.14558 177 3PX -0.24722 0.00006 0.00013 0.00026 0.04782 178 3PY -0.00001 -0.03443 0.01720 0.10847 0.00009 179 3PZ 0.02392 0.00000 -0.00004 -0.00012 0.23888 180 4XX 0.14744 0.00003 -0.00005 0.00024 0.64486 181 4YY 0.08180 0.00001 -0.00001 -0.00003 0.01966 182 4ZZ -0.19890 -0.00005 0.00005 -0.00029 -0.64602 183 4XY -0.00025 -0.06844 -0.09078 -0.15302 -0.00012 184 4XZ 0.06413 -0.00003 -0.00001 0.00005 -0.10433 185 4YZ 0.00017 0.12406 0.08204 0.03670 -0.00004 186 22 H 1S -0.02665 -0.00002 0.00001 -0.00016 -0.34741 187 2S 0.11131 0.00000 -0.00006 -0.00007 0.17197 188 23 H 1S 0.07231 0.00002 -0.00001 0.00019 0.33268 189 2S -0.08988 0.00005 0.00006 0.00002 -0.28906 161 162 163 164 165 V V V V V Eigenvalues -- 2.45144 2.48408 2.52225 2.54538 2.59890 1 1 C 1S 0.02270 -0.00317 0.00735 -0.00398 0.00819 2 2S 0.09648 0.06929 0.30707 -0.10884 0.07322 3 2PX -0.01327 0.02446 0.06994 -0.07487 -0.03991 4 2PY -0.00973 -0.00225 -0.00297 0.03041 0.07369 5 2PZ -0.00566 0.00905 0.05348 -0.03730 -0.03025 6 3S -0.79904 0.16815 -0.41280 -0.71822 -0.26706 7 3PX -0.29623 0.11890 -0.28546 -0.31734 -0.12892 8 3PY 0.16602 -0.05130 -0.02284 0.10355 -0.01867 9 3PZ -0.25838 0.17670 -0.13642 -0.37554 -0.06712 10 4XX -0.06617 -0.00703 -0.09883 -0.04647 -0.02808 11 4YY 0.12571 0.01315 0.00117 0.04095 -0.06557 12 4ZZ -0.05608 -0.02216 0.01876 0.00884 0.08418 13 4XY -0.02810 -0.08749 -0.08448 -0.05408 0.08156 14 4XZ -0.32043 0.02701 -0.11485 0.08588 -0.00733 15 4YZ -0.07932 0.10161 0.01050 -0.01102 0.03907 16 2 C 1S -0.05664 0.01409 0.02280 -0.01258 -0.00751 17 2S -0.14998 0.27707 0.29627 -0.67648 -0.02004 18 2PX -0.01067 0.03312 -0.00382 0.00822 -0.03727 19 2PY 0.07975 0.03915 0.06419 -0.15930 0.00590 20 2PZ 0.07191 0.04800 -0.08621 -0.03367 -0.02228 21 3S 1.68018 -0.51963 -0.92653 1.33117 0.15566 22 3PX -0.09767 -0.08489 -0.32155 -0.36682 -0.06646 23 3PY 0.42480 -0.12749 -0.48825 0.98429 0.15581 24 3PZ 0.16860 0.24172 -0.24970 -0.14897 -0.07556 25 4XX -0.37545 -0.05327 0.01643 0.11735 0.03211 26 4YY 0.36604 0.02812 -0.03791 -0.00361 -0.18679 27 4ZZ -0.02328 -0.01892 0.00724 0.07038 0.15734 28 4XY -0.17747 0.01734 0.06976 0.04218 0.02853 29 4XZ 0.17472 0.02671 -0.10188 0.03893 0.09887 30 4YZ 0.21324 0.08780 -0.12822 -0.10918 -0.05445 31 3 C 1S -0.05682 -0.01408 -0.02279 0.01261 -0.00751 32 2S -0.15370 -0.27702 -0.29616 0.67664 -0.01976 33 2PX -0.01056 -0.03317 0.00383 -0.00813 -0.03735 34 2PY -0.07912 0.03914 0.06422 -0.15924 -0.00600 35 2PZ 0.07234 -0.04804 0.08620 0.03369 -0.02237 36 3S 1.69147 0.51909 0.92613 -1.33235 0.15554 37 3PX -0.09733 0.08492 0.32154 0.36667 -0.06663 38 3PY -0.43070 -0.12735 -0.48816 0.98465 -0.15557 39 3PZ 0.17031 -0.24176 0.24966 0.14851 -0.07574 40 4XX -0.37535 0.05333 -0.01632 -0.11714 0.03211 41 4YY 0.36619 -0.02820 0.03785 0.00347 -0.18672 42 4ZZ -0.02290 0.01895 -0.00731 -0.07049 0.15717 43 4XY 0.17730 0.01729 0.06974 0.04209 -0.02838 44 4XZ 0.17536 -0.02673 0.10181 -0.03913 0.09892 45 4YZ -0.21383 0.08793 -0.12822 -0.10910 0.05457 46 4 C 1S 0.02258 0.00317 -0.00735 0.00396 0.00823 47 2S 0.09583 -0.06935 -0.30701 0.10868 0.07343 48 2PX -0.01361 -0.02448 -0.06990 0.07491 -0.03989 49 2PY 0.00922 -0.00226 -0.00298 0.03050 -0.07359 50 2PZ -0.00590 -0.00906 -0.05348 0.03730 -0.03024 51 3S -0.80052 -0.16792 0.41279 0.71871 -0.26843 52 3PX -0.29730 -0.11881 0.28546 0.31756 -0.12928 53 3PY -0.16658 -0.05134 -0.02278 0.10363 0.01907 54 3PZ -0.25964 -0.17658 0.13643 0.37579 -0.06745 55 4XX -0.06664 0.00702 0.09890 0.04652 -0.02791 56 4YY 0.12657 -0.01316 -0.00121 -0.04096 -0.06583 57 4ZZ -0.05653 0.02219 -0.01881 -0.00886 0.08425 58 4XY 0.02835 -0.08754 -0.08443 -0.05401 -0.08151 59 4XZ -0.31946 -0.02693 0.11491 -0.08570 -0.00761 60 4YZ 0.07889 0.10158 0.01049 -0.01102 -0.03905 61 5 H 1S 0.19066 -0.00541 0.05267 -0.03158 -0.03715 62 2S -0.08710 0.06933 -0.08891 -0.07043 -0.00634 63 6 H 1S 0.19017 0.00535 -0.05268 0.03154 -0.03704 64 2S -0.08715 -0.06929 0.08892 0.07052 -0.00650 65 7 C 1S 0.00836 0.01126 0.00394 0.01697 0.03374 66 2S -0.12597 -0.51018 0.11084 0.54570 0.01613 67 2PX 0.03147 -0.09575 0.00963 0.06935 -0.22956 68 2PY -0.02402 -0.16255 -0.01933 0.01110 0.15522 69 2PZ -0.03397 -0.09469 0.07562 0.10304 -0.09653 70 3S -0.04622 0.01803 -0.83494 -1.62254 -0.72288 71 3PX 0.02319 -0.66297 -0.75487 0.05485 -0.40317 72 3PY 0.08035 -0.40200 -0.73929 -0.67750 -0.21215 73 3PZ 0.01356 0.27180 -0.74628 -0.52679 -0.53823 74 4XX 0.10241 -0.29374 0.01519 -0.30046 -0.09032 75 4YY 0.04530 -0.23432 -0.00366 0.03079 0.09027 76 4ZZ -0.07568 0.62799 -0.04115 0.17396 0.03609 77 4XY -0.03078 -0.29752 -0.31646 0.32423 -0.04146 78 4XZ -0.03665 0.02312 -0.13628 0.14559 -0.39509 79 4YZ -0.02725 0.11527 0.23716 -0.26317 0.00600 80 8 H 1S 0.05349 -0.23430 -0.20467 -0.01254 0.01943 81 2S 0.02910 -0.00316 -0.36671 -0.13971 -0.19923 82 9 C 1S 0.00845 -0.01126 -0.00394 -0.01699 0.03374 83 2S -0.12491 0.51023 -0.11106 -0.54570 0.01603 84 2PX 0.03147 0.09576 -0.00970 -0.06934 -0.22955 85 2PY 0.02422 -0.16255 -0.01934 0.01110 -0.15525 86 2PZ -0.03395 0.09473 -0.07567 -0.10302 -0.09649 87 3S -0.05145 -0.01788 0.83502 1.62275 -0.72260 88 3PX 0.02433 0.66296 0.75478 -0.05474 -0.40346 89 3PY -0.07883 -0.40195 -0.73920 -0.67738 0.21202 90 3PZ 0.01257 -0.27174 0.74649 0.52705 -0.53840 91 4XX 0.10285 0.29379 -0.01526 0.30040 -0.09027 92 4YY 0.04510 0.23432 0.00378 -0.03090 0.09029 93 4ZZ -0.07597 -0.62805 0.04116 -0.17382 0.03603 94 4XY 0.03137 -0.29753 -0.31643 0.32418 0.04150 95 4XZ -0.03633 -0.02306 0.13624 -0.14556 -0.39515 96 4YZ 0.02664 0.11506 0.23719 -0.26319 -0.00609 97 10 H 1S 0.05357 0.23426 0.20467 0.01252 0.01938 98 2S 0.02919 0.00313 0.36675 0.13973 -0.19932 99 11 H 1S -0.32046 -0.03194 -0.05149 -0.09856 0.11048 100 2S 0.12362 0.03057 0.11490 -0.25486 0.02782 101 12 H 1S -0.32050 0.03204 0.05155 0.09869 0.11056 102 2S 0.12248 -0.03065 -0.11489 0.25480 0.02792 103 13 C 1S 0.02657 -0.01998 0.05255 0.00482 0.00354 104 2S 0.16838 -0.23778 0.42387 0.09532 -0.24083 105 2PX 0.05141 -0.01962 0.03152 0.04953 -0.03301 106 2PY -0.04557 -0.03116 0.05659 0.04513 0.03160 107 2PZ 0.07017 0.02882 -0.01274 -0.09544 0.10859 108 3S -0.79303 0.74717 -2.12666 0.32386 0.06866 109 3PX 0.02934 0.09964 -0.48336 -0.90828 0.19640 110 3PY -0.06826 -0.27893 0.64376 -0.11133 -0.08535 111 3PZ 0.54676 -0.24617 0.90328 0.32890 -0.21714 112 4XX 0.16246 -0.09302 0.01358 -0.04874 0.08430 113 4YY 0.08970 0.09076 -0.18750 -0.10953 0.01269 114 4ZZ -0.25603 0.03809 0.15199 0.14403 -0.00205 115 4XY -0.03679 -0.02017 -0.32910 -0.16402 0.06088 116 4XZ -0.31685 0.09030 -0.40987 -0.42646 0.02381 117 4YZ 0.10852 0.03782 -0.06744 0.10375 0.03727 118 14 H 1S 0.07950 -0.01588 0.46441 0.31683 -0.11706 119 2S -0.05487 -0.09445 -0.07211 0.10226 0.06672 120 15 H 1S -0.13296 0.02075 -0.28838 -0.42935 0.03838 121 2S -0.06026 0.07883 -0.13397 -0.20617 0.15174 122 16 C 1S 0.02628 0.01997 -0.05256 -0.00484 0.00356 123 2S 0.16656 0.23771 -0.42388 -0.09533 -0.24066 124 2PX 0.05139 0.01960 -0.03155 -0.04956 -0.03304 125 2PY 0.04579 -0.03117 0.05659 0.04512 -0.03159 126 2PZ 0.06978 -0.02882 0.01269 0.09531 0.10861 127 3S -0.78000 -0.74685 2.12690 -0.32322 0.06770 128 3PX 0.02711 -0.09965 0.48353 0.90825 0.19666 129 3PY 0.07170 -0.27891 0.64348 -0.11159 0.08497 130 3PZ 0.54280 0.24602 -0.90343 -0.32903 -0.21679 131 4XX 0.16153 0.09302 -0.01382 0.04843 0.08434 132 4YY 0.09040 -0.09081 0.18749 0.10954 0.01261 133 4ZZ -0.25581 -0.03804 -0.15175 -0.14376 -0.00201 134 4XY 0.03624 -0.02021 -0.32900 -0.16399 -0.06082 135 4XZ -0.31651 -0.09019 0.41002 0.42673 0.02383 136 4YZ -0.10909 0.03785 -0.06758 0.10371 -0.03731 137 17 H 1S 0.07905 0.01585 -0.46442 -0.31688 -0.11702 138 2S -0.05413 0.09440 0.07209 -0.10224 0.06655 139 18 H 1S -0.13348 -0.02073 0.28838 0.42941 0.03840 140 2S -0.06040 -0.07879 0.13398 0.20614 0.15176 141 19 O 1S 0.00141 0.00300 0.02142 0.00521 -0.06144 142 2S -0.08114 0.21702 0.01878 -0.11435 -0.92391 143 2PX 0.02064 0.00672 0.06427 0.05074 -0.01495 144 2PY 0.01422 -0.08675 0.00863 0.02706 0.08657 145 2PZ -0.02210 -0.05664 -0.02612 0.01071 -0.02237 146 3S 0.11549 -0.43922 -0.63105 -0.06636 3.05734 147 3PX -0.05124 -0.10935 -0.04513 -0.01802 -0.25906 148 3PY -0.05145 0.32740 0.19735 -0.05709 -1.28065 149 3PZ 0.09532 0.24641 0.10313 0.03737 -0.01291 150 4XX 0.02503 0.38473 -0.11907 0.26093 -0.22171 151 4YY 0.04344 -0.12833 -0.07772 0.08037 0.37413 152 4ZZ -0.06034 -0.21912 0.31349 -0.30748 -0.42545 153 4XY 0.11127 -0.02711 0.05744 0.04563 0.09103 154 4XZ -0.00791 -0.23579 0.06012 0.03259 0.31720 155 4YZ -0.20513 -0.24650 -0.16009 0.04144 -0.09800 156 20 O 1S 0.00137 -0.00299 -0.02145 -0.00520 -0.06144 157 2S -0.08080 -0.21696 -0.01899 0.11453 -0.92389 158 2PX 0.02043 -0.00671 -0.06427 -0.05074 -0.01494 159 2PY -0.01413 -0.08674 0.00863 0.02708 -0.08657 160 2PZ -0.02202 0.05664 0.02613 -0.01070 -0.02237 161 3S 0.11507 0.43899 0.63183 0.06587 3.05717 162 3PX -0.05054 0.10935 0.04514 0.01808 -0.25907 163 3PY 0.05137 0.32728 0.19765 -0.05730 1.28061 164 3PZ 0.09501 -0.24642 -0.10319 -0.03738 -0.01310 165 4XX 0.02414 -0.38468 0.11896 -0.26093 -0.22176 166 4YY 0.04362 0.12823 0.07774 -0.08046 0.37414 167 4ZZ -0.05978 0.21921 -0.31352 0.30757 -0.42538 168 4XY -0.11136 -0.02708 0.05748 0.04567 -0.09097 169 4XZ -0.00732 0.23575 -0.06001 -0.03262 0.31722 170 4YZ 0.20517 -0.24649 -0.16021 0.04143 0.09786 171 21 C 1S 0.01004 0.00000 0.00001 -0.00001 0.07428 172 2S -0.17437 0.00002 0.00000 0.00011 -0.43897 173 2PX 0.08382 -0.00002 0.00004 -0.00006 0.37892 174 2PY 0.00004 0.08064 0.00675 -0.02809 0.00004 175 2PZ 0.05889 -0.00002 0.00005 -0.00004 0.41715 176 3S -0.06271 0.00007 -0.00038 0.00011 -2.14702 177 3PX -0.11047 -0.00001 0.00018 0.00003 0.79019 178 3PY 0.00018 0.05022 0.12132 -0.02706 0.00003 179 3PZ 0.03613 -0.00007 0.00010 -0.00005 0.57045 180 4XX -0.36893 -0.00001 0.00008 0.00007 0.10360 181 4YY 0.01286 0.00000 -0.00007 0.00000 0.02704 182 4ZZ 0.41639 0.00000 -0.00001 -0.00011 0.04165 183 4XY -0.00027 -0.03659 0.16067 -0.09174 -0.00006 184 4XZ -0.04248 0.00004 -0.00012 0.00005 -0.56708 185 4YZ 0.00013 -0.00436 -0.31427 0.17748 0.00005 186 22 H 1S 0.21973 0.00000 -0.00005 -0.00005 -0.01727 187 2S -0.01283 -0.00002 0.00000 -0.00002 0.04487 188 23 H 1S -0.23296 0.00000 0.00005 0.00005 0.09796 189 2S 0.09426 0.00003 -0.00001 -0.00002 0.06375 166 167 168 169 170 V V V V V Eigenvalues -- 2.62740 2.64518 2.67569 2.69296 2.69442 1 1 C 1S 0.03652 0.09124 -0.00239 0.05517 -0.02309 2 2S -0.07575 0.29579 -0.03108 0.06304 0.08120 3 2PX -0.27699 -0.11486 -0.01122 -0.02764 0.16217 4 2PY 0.27523 -0.18523 0.12236 -0.22623 -0.03255 5 2PZ -0.20691 -0.07058 -0.02519 -0.04410 0.16296 6 3S -0.96238 -4.83425 0.18288 -2.08001 0.95855 7 3PX -0.41381 -1.32169 -0.09869 -0.44533 0.33831 8 3PY 0.05195 -1.45830 0.45480 -0.74765 -0.40215 9 3PZ -0.39125 -1.40704 -0.32130 -0.36369 0.28834 10 4XX -0.07555 0.19368 0.09698 0.37288 0.12889 11 4YY -0.08992 -0.44857 0.24064 -0.44606 -0.20734 12 4ZZ 0.16432 0.23930 -0.26477 0.09915 0.19654 13 4XY 0.31765 -0.10300 0.11044 -0.11626 -0.10396 14 4XZ -0.24119 -0.46358 -0.11117 -0.17245 0.39618 15 4YZ 0.24346 -0.23610 0.32444 0.27809 -0.13905 16 2 C 1S -0.05664 -0.05182 -0.01609 0.00465 -0.00420 17 2S 0.00727 -0.62630 -0.01425 -0.19455 -0.06777 18 2PX -0.18051 -0.13242 -0.07434 -0.14038 0.18686 19 2PY 0.15216 -0.03965 0.04987 -0.03566 -0.06799 20 2PZ -0.10575 -0.11431 -0.06726 -0.11935 0.26193 21 3S 1.49347 3.28166 0.56752 0.85009 -0.13044 22 3PX -0.29023 -0.49615 -0.24048 -0.09173 0.61753 23 3PY 0.66699 1.76822 0.22744 0.50833 -0.02198 24 3PZ -0.09920 -0.14124 0.18651 -0.09933 0.86637 25 4XX 0.03657 -0.08726 0.19031 0.30032 -0.21435 26 4YY -0.39027 0.18179 0.02115 0.13629 -0.24601 27 4ZZ 0.29649 -0.00327 -0.14552 -0.33976 0.39947 28 4XY -0.19803 -0.21176 -0.07115 -0.08608 0.43672 29 4XZ 0.63513 0.23492 0.05611 0.08717 -0.03760 30 4YZ -0.18469 -0.10313 0.17782 0.02925 0.52121 31 3 C 1S -0.05662 0.05185 0.01606 -0.00469 -0.00415 32 2S 0.00756 0.62634 0.01418 0.19388 -0.06940 33 2PX -0.18045 0.13251 0.07447 0.14220 0.18541 34 2PY -0.15223 -0.03956 0.04990 -0.03495 0.06834 35 2PZ -0.10568 0.11435 0.06750 0.12191 0.26064 36 3S 1.49212 -3.28247 -0.56687 -0.85150 -0.12277 37 3PX -0.28991 0.49602 0.24092 0.09777 0.61645 38 3PY -0.66634 1.76868 0.22707 0.50867 0.01761 39 3PZ -0.09893 0.14096 -0.18556 0.10767 0.86541 40 4XX 0.03679 0.08736 -0.19047 -0.30232 -0.21097 41 4YY -0.39024 -0.18183 -0.02166 -0.13882 -0.24494 42 4ZZ 0.29622 0.00324 0.14609 0.34368 0.39598 43 4XY 0.19815 -0.21187 -0.07158 -0.09044 -0.43583 44 4XZ 0.63496 -0.23514 -0.05577 -0.08743 -0.03656 45 4YZ 0.18474 -0.10319 0.17730 0.02426 -0.52153 46 4 C 1S 0.03648 -0.09126 0.00238 -0.05539 -0.02256 47 2S -0.07596 -0.29577 0.03108 -0.06230 0.08164 48 2PX -0.27690 0.11499 0.01124 0.02923 0.16189 49 2PY -0.27541 -0.18510 0.12224 -0.22590 0.03474 50 2PZ -0.20684 0.07068 0.02523 0.04570 0.16249 51 3S -0.95991 4.83472 -0.18231 2.08938 0.93935 52 3PX -0.41313 1.32212 0.09883 0.44879 0.33416 53 3PY -0.05290 -1.45788 0.45529 -0.74358 0.40884 54 3PZ -0.39066 1.40746 0.32138 0.36668 0.28474 55 4XX -0.07539 -0.19362 -0.09684 -0.37156 0.13272 56 4YY -0.08980 0.44849 -0.24084 0.44401 -0.21146 57 4ZZ 0.16409 -0.23928 0.26500 -0.09724 0.19719 58 4XY -0.31771 -0.10293 0.11045 -0.11539 0.10506 59 4XZ -0.24091 0.46377 0.11146 0.17633 0.39440 60 4YZ -0.24381 -0.23604 0.32456 0.27937 0.13600 61 5 H 1S -0.09970 0.20980 -0.07986 0.00777 -0.11820 62 2S -0.07874 -0.56180 0.02364 -0.12763 0.10487 63 6 H 1S -0.09985 -0.20978 0.07967 -0.00895 -0.11826 64 2S -0.07845 0.56187 -0.02353 0.12870 0.10378 65 7 C 1S -0.00064 0.03922 0.02974 -0.03025 0.00199 66 2S -0.05822 0.17746 0.08306 -0.10932 0.00324 67 2PX 0.10510 0.08482 0.01835 -0.00638 -0.00621 68 2PY -0.02332 -0.24126 -0.18958 0.23522 -0.00147 69 2PZ 0.02049 0.06666 0.03228 -0.03761 -0.02220 70 3S 0.22441 -1.67168 -1.23711 1.21635 -0.08345 71 3PX 0.08606 -0.03265 -0.12158 -0.01686 -0.00555 72 3PY -0.04075 -0.89141 -0.76109 0.74906 0.04902 73 3PZ 0.09789 -0.46075 -0.27547 0.09558 0.01923 74 4XX 0.01274 0.21783 0.22586 -0.23841 -0.00931 75 4YY -0.00198 -0.43718 -0.37429 0.48170 0.00462 76 4ZZ 0.05120 0.17941 0.11282 -0.16614 -0.00822 77 4XY 0.01043 -0.10107 -0.03284 -0.02039 0.03018 78 4XZ 0.14140 0.13132 -0.01451 0.02465 0.00814 79 4YZ 0.00167 -0.05100 -0.13359 0.15492 0.02601 80 8 H 1S -0.05742 -0.00430 0.07116 -0.11219 -0.00891 81 2S 0.02611 -0.19613 -0.19766 0.15503 0.06636 82 9 C 1S -0.00063 -0.03921 -0.02974 0.03027 0.00171 83 2S -0.05832 -0.17736 -0.08305 0.10951 0.00216 84 2PX 0.10504 -0.08490 -0.01829 0.00628 -0.00621 85 2PY 0.02338 -0.24135 -0.18957 0.23517 -0.00056 86 2PZ 0.02046 -0.06663 -0.03225 0.03736 -0.02250 87 3S 0.22449 1.67143 1.23719 -1.21735 -0.07205 88 3PX 0.08616 0.03250 0.12161 0.01670 -0.00565 89 3PY 0.04072 -0.89118 -0.76101 0.74866 -0.05577 90 3PZ 0.09813 0.46065 0.27566 -0.09578 0.02025 91 4XX 0.01285 -0.21786 -0.22585 0.23831 -0.01129 92 4YY -0.00211 0.43717 0.37424 -0.48161 0.00880 93 4ZZ 0.05124 -0.17942 -0.11278 0.16597 -0.00972 94 4XY -0.01039 -0.10109 -0.03287 -0.02065 -0.02990 95 4XZ 0.14136 -0.13144 0.01460 -0.02464 0.00841 96 4YZ -0.00162 -0.05113 -0.13371 0.15478 -0.02737 97 10 H 1S -0.05734 0.00430 -0.07121 0.11210 -0.00989 98 2S 0.02617 0.19601 0.19773 -0.15450 0.06772 99 11 H 1S 0.20371 0.05722 0.01477 0.06982 0.12352 100 2S 0.03398 -0.33780 -0.13680 -0.13083 -0.05770 101 12 H 1S 0.20369 -0.05723 -0.01448 -0.06855 0.12421 102 2S 0.03408 0.33772 0.13675 0.13021 -0.05899 103 13 C 1S 0.02344 -0.02592 0.04808 -0.00086 0.04180 104 2S 0.04002 0.03617 0.01573 -0.29026 -0.04029 105 2PX 0.04961 -0.01447 0.02169 -0.00886 0.06564 106 2PY -0.11858 -0.01556 0.20937 -0.01976 -0.08281 107 2PZ 0.11409 -0.11239 -0.02043 0.07035 0.18382 108 3S -0.48943 1.44613 -0.83070 0.88918 -0.81096 109 3PX -0.03168 -0.28937 -0.31644 0.25767 0.06974 110 3PY 0.04159 -0.42388 0.69430 -0.43342 -0.19806 111 3PZ 0.33181 -0.32353 -0.11472 -0.21546 0.46260 112 4XX 0.20382 -0.12022 0.36943 0.12813 0.22596 113 4YY -0.04489 0.07532 -0.65227 0.02318 0.13109 114 4ZZ -0.11242 -0.03897 0.40705 -0.03506 -0.29290 115 4XY -0.00311 0.01519 0.08528 0.16152 0.07639 116 4XZ 0.00018 -0.04226 0.02740 -0.13615 -0.16214 117 4YZ 0.20604 0.04402 0.11886 0.33220 0.25228 118 14 H 1S -0.02352 -0.01147 -0.07784 -0.16936 -0.03442 119 2S 0.04281 0.05059 0.15061 -0.06265 -0.04606 120 15 H 1S -0.06361 -0.07363 -0.10679 -0.08932 -0.03533 121 2S -0.05828 -0.03251 -0.01697 0.15802 -0.03227 122 16 C 1S 0.02346 0.02591 -0.04802 0.00126 0.04186 123 2S 0.03987 -0.03625 -0.01580 0.28976 -0.04305 124 2PX 0.04960 0.01443 -0.02157 0.00950 0.06554 125 2PY 0.11852 -0.01561 0.20953 -0.01899 0.08283 126 2PZ 0.11415 0.11237 0.02068 -0.06852 0.18455 127 3S -0.48997 -1.44583 0.82947 -0.89693 -0.80399 128 3PX -0.03149 0.28930 0.31657 -0.25696 0.07204 129 3PY -0.04173 -0.42376 0.69454 -0.43138 0.20160 130 3PZ 0.33172 0.32339 0.11533 0.21988 0.46050 131 4XX 0.20410 0.12016 -0.36905 -0.12590 0.22775 132 4YY -0.04519 -0.07530 0.65247 -0.02180 0.13056 133 4ZZ -0.11228 0.03901 -0.40750 0.03212 -0.29286 134 4XY 0.00312 0.01513 0.08523 0.16074 -0.07809 135 4XZ 0.00042 0.04235 -0.02760 0.13453 -0.16328 136 4YZ -0.20615 0.04412 0.11820 0.32976 -0.25584 137 17 H 1S -0.02371 0.01140 0.07777 0.16896 -0.03621 138 2S 0.04286 -0.05050 -0.15063 0.06219 -0.04646 139 18 H 1S -0.06354 0.07368 0.10672 0.08899 -0.03624 140 2S -0.05818 0.03256 0.01691 -0.15826 -0.03063 141 19 O 1S 0.01855 -0.02778 -0.01417 0.01326 0.00093 142 2S 0.21357 -0.11757 -0.06518 0.19137 0.09992 143 2PX 0.00914 -0.04494 -0.02455 0.00800 -0.01145 144 2PY -0.01350 -0.02121 -0.01435 0.01861 -0.00603 145 2PZ -0.00168 -0.01136 -0.01156 0.01809 0.00419 146 3S -0.78565 0.39864 0.19301 -0.51173 -0.27384 147 3PX 0.09432 0.18566 0.13892 -0.10540 -0.02381 148 3PY 0.29192 -0.22077 -0.11353 0.21906 0.14947 149 3PZ 0.03307 0.07105 0.08064 -0.13622 -0.08412 150 4XX 0.04065 -0.11743 -0.07679 0.05988 0.04802 151 4YY -0.06712 0.13541 0.09223 -0.16128 -0.09874 152 4ZZ 0.11394 -0.10247 -0.04302 0.08572 0.04273 153 4XY -0.05756 -0.05739 -0.08107 0.10490 0.03381 154 4XZ -0.08961 0.21067 0.10417 -0.09121 0.02081 155 4YZ 0.01689 -0.08581 -0.06949 0.10032 0.03964 156 20 O 1S 0.01854 0.02776 0.01418 -0.01325 0.00102 157 2S 0.21360 0.11727 0.06540 -0.19059 0.10154 158 2PX 0.00911 0.04493 0.02453 -0.00811 -0.01142 159 2PY 0.01352 -0.02124 -0.01435 0.01864 0.00586 160 2PZ -0.00169 0.01135 0.01157 -0.01807 0.00435 161 3S -0.78553 -0.39763 -0.19373 0.50965 -0.27790 162 3PX 0.09437 -0.18577 -0.13887 0.10507 -0.02475 163 3PY -0.29191 -0.22033 -0.11381 0.21789 -0.15125 164 3PZ 0.03315 -0.07102 -0.08068 0.13536 -0.08537 165 4XX 0.04061 0.11736 0.07685 -0.05943 0.04846 166 4YY -0.06712 -0.13529 -0.09234 0.16047 -0.10017 167 4ZZ 0.11393 0.10233 0.04311 -0.08544 0.04348 168 4XY 0.05759 -0.05749 -0.08111 0.10454 -0.03473 169 4XZ -0.08965 -0.21059 -0.10422 0.09140 0.02014 170 4YZ -0.01684 -0.08575 -0.06951 0.09991 -0.04048 171 21 C 1S -0.01677 0.00001 -0.00001 -0.00005 -0.01206 172 2S 0.00898 -0.00005 -0.00003 -0.00015 -0.01434 173 2PX -0.06134 0.00005 -0.00003 -0.00014 -0.03734 174 2PY 0.00000 -0.25156 -0.17476 0.26571 -0.00113 175 2PZ -0.08975 0.00009 -0.00004 -0.00030 -0.06563 176 3S 0.59967 -0.00034 0.00038 0.00188 0.41515 177 3PX -0.27697 0.00016 -0.00021 -0.00114 -0.24203 178 3PY 0.00002 -0.35151 -0.23152 0.32585 -0.00139 179 3PZ -0.12398 0.00011 -0.00002 -0.00022 -0.04758 180 4XX 0.00333 0.00001 -0.00003 -0.00012 -0.02295 181 4YY -0.01663 0.00007 0.00006 0.00003 0.00874 182 4ZZ 0.00412 -0.00006 -0.00001 0.00024 0.03941 183 4XY 0.00000 0.26244 0.17507 -0.26197 0.00113 184 4XZ 0.14431 -0.00012 0.00006 0.00043 0.09202 185 4YZ -0.00002 0.26602 0.18250 -0.26981 0.00116 186 22 H 1S -0.00072 -0.00001 0.00002 0.00012 0.02312 187 2S 0.02563 -0.00001 0.00003 0.00021 0.04222 188 23 H 1S -0.03131 0.00003 -0.00004 -0.00028 -0.05776 189 2S -0.06396 0.00001 -0.00004 -0.00016 -0.03433 171 172 173 174 175 V V V V V Eigenvalues -- 2.73616 2.76592 2.80390 2.86686 2.87995 1 1 C 1S -0.03644 0.00324 -0.00785 -0.00508 0.00694 2 2S -0.29404 0.05995 -0.04154 0.01532 0.13544 3 2PX 0.12051 -0.00293 0.03307 0.00523 -0.01192 4 2PY -0.19051 0.00780 -0.00859 0.03251 0.04016 5 2PZ 0.08428 -0.01761 0.01753 -0.00478 -0.02912 6 3S 3.14575 -0.20843 1.03562 0.26952 -0.42644 7 3PX 1.22994 -0.08281 0.40716 0.03825 -0.19537 8 3PY 0.53660 0.05165 0.22303 0.14426 0.04290 9 3PZ 1.31404 -0.02272 0.38911 0.03336 -0.09445 10 4XX 0.22848 -0.02245 -0.00537 -0.01804 -0.04926 11 4YY -0.29252 0.00203 0.00568 0.04840 -0.01561 12 4ZZ 0.05813 -0.00929 0.01546 -0.05295 0.00268 13 4XY -0.06433 0.00881 0.03097 0.01532 0.02447 14 4XZ 0.34522 -0.03741 0.02881 -0.03096 -0.06110 15 4YZ 0.20045 0.00518 -0.01933 0.04910 0.01940 16 2 C 1S 0.07982 -0.00423 0.01700 0.00219 -0.01092 17 2S 0.83724 -0.03464 0.48238 0.16645 -0.07338 18 2PX 0.12909 -0.01677 0.04248 -0.00102 -0.02463 19 2PY -0.01610 0.00266 0.08055 0.02809 0.00836 20 2PZ -0.01713 -0.01863 0.09845 -0.04599 -0.02222 21 3S -4.27760 0.16198 -1.05826 -0.35926 0.44500 22 3PX 0.17259 -0.02301 0.05196 -0.08361 -0.04702 23 3PY -1.92034 0.03088 -0.68744 -0.18295 0.15627 24 3PZ -0.39684 -0.11326 0.18554 -0.05301 -0.17438 25 4XX 0.23978 0.02705 -0.18562 0.01998 0.03293 26 4YY -0.16955 0.01129 -0.00202 -0.02502 0.00305 27 4ZZ -0.29003 -0.03068 0.05341 -0.06296 -0.02618 28 4XY 0.19877 -0.03011 -0.03040 -0.01938 -0.04584 29 4XZ -0.28936 0.00068 0.04613 -0.01699 0.03653 30 4YZ -0.07345 -0.02826 0.12961 -0.04422 -0.04024 31 3 C 1S -0.07983 -0.00422 -0.01699 -0.00219 -0.01092 32 2S -0.83723 -0.03443 -0.48241 -0.16643 -0.07344 33 2PX -0.12907 -0.01673 -0.04251 0.00102 -0.02467 34 2PY -0.01613 -0.00267 0.08054 0.02810 -0.00838 35 2PZ 0.01719 -0.01863 -0.09844 0.04599 -0.02223 36 3S 4.27787 0.16090 1.05808 0.35919 0.44521 37 3PX -0.17209 -0.02298 -0.05189 0.08365 -0.04705 38 3PY -1.92050 -0.03038 -0.68745 -0.18291 -0.15637 39 3PZ 0.39742 -0.11334 -0.18533 0.05310 -0.17442 40 4XX -0.23991 0.02706 0.18554 -0.01998 0.03294 41 4YY 0.16949 0.01125 0.00210 0.02500 0.00311 42 4ZZ 0.29020 -0.03071 -0.05339 0.06298 -0.02619 43 4XY 0.19861 0.03006 -0.03040 -0.01939 0.04589 44 4XZ 0.28953 0.00059 -0.04618 0.01703 0.03653 45 4YZ -0.07351 0.02830 0.12956 -0.04423 0.04029 46 4 C 1S 0.03644 0.00322 0.00785 0.00507 0.00694 47 2S 0.29414 0.05989 0.04156 -0.01534 0.13544 48 2PX -0.12048 -0.00290 -0.03305 -0.00523 -0.01193 49 2PY -0.19061 -0.00780 -0.00858 0.03251 -0.04021 50 2PZ -0.08422 -0.01759 -0.01750 0.00478 -0.02913 51 3S -3.14566 -0.20745 -1.03551 -0.26943 -0.42644 52 3PX -1.23007 -0.08249 -0.40716 -0.03823 -0.19545 53 3PY 0.53641 -0.05191 0.22296 0.14427 -0.04308 54 3PZ -1.31417 -0.02238 -0.38913 -0.03337 -0.09450 55 4XX -0.22846 -0.02247 0.00535 0.01805 -0.04931 56 4YY 0.29245 0.00205 -0.00567 -0.04839 -0.01554 57 4ZZ -0.05809 -0.00929 -0.01545 0.05293 0.00266 58 4XY -0.06451 -0.00881 0.03098 0.01534 -0.02451 59 4XZ -0.34519 -0.03733 -0.02879 0.03096 -0.06113 60 4YZ 0.20033 -0.00521 -0.01932 0.04912 -0.01943 61 5 H 1S -0.12369 0.02204 0.01168 -0.00244 0.02007 62 2S 0.42547 -0.00044 0.13492 0.01616 -0.02758 63 6 H 1S 0.12362 0.02202 -0.01168 0.00244 0.02007 64 2S -0.42550 -0.00033 -0.13493 -0.01616 -0.02759 65 7 C 1S -0.02040 0.02612 -0.10187 0.01586 0.02803 66 2S -0.15125 -0.09140 -0.64212 -0.06172 -0.18665 67 2PX 0.04672 -0.25701 0.27624 0.09547 -0.32197 68 2PY -0.13906 0.17845 0.23355 -0.28264 0.08261 69 2PZ 0.05912 -0.16152 0.03071 0.07277 -0.22877 70 3S 1.07845 -0.60967 5.68268 -0.43042 -0.97027 71 3PX 0.11837 -0.18939 0.75606 0.02190 -0.37012 72 3PY 0.02894 0.16184 2.30609 -0.29559 0.32753 73 3PZ 0.50495 -0.19716 1.89525 0.01335 -0.33076 74 4XX 0.21065 -0.03747 -0.18625 0.23079 -0.22104 75 4YY -0.32779 -0.04493 0.47825 -0.55693 0.21554 76 4ZZ 0.03553 0.09110 -0.11940 0.30810 -0.07963 77 4XY -0.04315 0.25624 -0.00793 0.44737 0.13247 78 4XZ 0.00896 -0.18775 0.42148 0.10648 -0.37875 79 4YZ -0.05470 0.18868 0.38946 0.50482 0.10501 80 8 H 1S 0.04897 -0.02768 -0.25012 -0.27605 0.05032 81 2S -0.04060 0.05112 0.71654 0.10442 0.01789 82 9 C 1S 0.02040 0.02612 0.10187 -0.01587 0.02803 83 2S 0.15107 -0.09142 0.64211 0.06175 -0.18667 84 2PX -0.04674 -0.25700 -0.27623 -0.09538 -0.32202 85 2PY -0.13904 -0.17847 0.23353 -0.28264 -0.08274 86 2PZ -0.05914 -0.16148 -0.03074 -0.07266 -0.22880 87 3S -1.07835 -0.60950 -5.68252 0.43070 -0.97010 88 3PX -0.11833 -0.18940 -0.75613 -0.02180 -0.37011 89 3PY 0.02869 -0.16184 2.30583 -0.29552 -0.32772 90 3PZ -0.50478 -0.19705 -1.89568 -0.01317 -0.33064 91 4XX -0.21064 -0.03745 0.18628 -0.23072 -0.22112 92 4YY 0.32781 -0.04504 -0.47815 0.55704 0.21568 93 4ZZ -0.03546 0.09116 0.11926 -0.30822 -0.07968 94 4XY -0.04319 -0.25630 -0.00800 0.44738 -0.13242 95 4XZ -0.00892 -0.18772 -0.42150 -0.10646 -0.37877 96 4YZ -0.05481 -0.18865 0.38961 0.50466 -0.10493 97 10 H 1S -0.04897 -0.02768 0.25013 0.27604 0.05041 98 2S 0.04070 0.05110 -0.71661 -0.10441 0.01789 99 11 H 1S -0.11621 -0.02562 0.04147 -0.01883 -0.02169 100 2S 0.44613 0.01660 0.11997 0.05354 0.03662 101 12 H 1S 0.11627 -0.02565 -0.04147 0.01883 -0.02166 102 2S -0.44610 0.01674 -0.11995 -0.05356 0.03662 103 13 C 1S 0.03531 -0.00445 -0.01175 0.00772 -0.00607 104 2S 0.21549 -0.04669 -0.27634 0.03907 0.02175 105 2PX 0.06103 -0.00919 -0.05047 0.01277 0.01709 106 2PY -0.12107 0.01047 0.04004 -0.01734 -0.00855 107 2PZ 0.20593 -0.00097 0.06670 0.02579 -0.00323 108 3S -2.28369 0.12479 0.19896 -0.33573 0.03990 109 3PX 0.34317 0.03078 0.49663 -0.02456 -0.05187 110 3PY -0.21063 0.01823 0.04625 0.02016 0.04537 111 3PZ 0.97287 -0.04594 -0.40375 0.15963 0.01753 112 4XX 0.01235 -0.00315 0.06140 0.01236 -0.01492 113 4YY 0.35551 -0.00831 -0.13331 0.04039 -0.02528 114 4ZZ -0.36196 0.01982 0.14062 -0.04831 0.00311 115 4XY 0.04694 -0.00770 -0.04527 0.00380 -0.02318 116 4XZ -0.17551 -0.00244 0.08609 -0.02023 -0.01351 117 4YZ 0.15769 -0.01569 -0.03241 0.01508 -0.01006 118 14 H 1S 0.09127 0.00552 -0.11179 0.02476 0.02015 119 2S 0.08266 -0.05642 -0.10174 0.00538 0.00224 120 15 H 1S 0.08220 -0.00730 0.06372 0.00165 -0.02116 121 2S 0.07223 0.01783 0.22402 -0.01485 -0.02809 122 16 C 1S -0.03529 -0.00444 0.01175 -0.00772 -0.00607 123 2S -0.21545 -0.04660 0.27631 -0.03907 0.02169 124 2PX -0.06098 -0.00917 0.05048 -0.01277 0.01709 125 2PY -0.12106 -0.01043 0.04003 -0.01735 0.00857 126 2PZ -0.20584 -0.00093 -0.06668 -0.02578 -0.00322 127 3S 2.28325 0.12418 -0.19895 0.33566 0.04016 128 3PX -0.34300 0.03078 -0.49662 0.02460 -0.05190 129 3PY -0.21077 -0.01824 0.04637 0.02015 -0.04523 130 3PZ -0.97262 -0.04563 0.40363 -0.15962 0.01749 131 4XX -0.01231 -0.00318 -0.06135 -0.01236 -0.01494 132 4YY -0.35541 -0.00819 0.13330 -0.04037 -0.02520 133 4ZZ 0.36184 0.01973 -0.14066 0.04831 0.00307 134 4XY 0.04691 0.00772 -0.04527 0.00380 0.02317 135 4XZ 0.17535 -0.00250 -0.08612 0.02021 -0.01353 136 4YZ 0.15775 0.01570 -0.03245 0.01508 0.01006 137 17 H 1S -0.09128 0.00559 0.11180 -0.02476 0.02015 138 2S -0.08266 -0.05640 0.10171 -0.00537 0.00226 139 18 H 1S -0.08222 -0.00730 -0.06371 -0.00165 -0.02117 140 2S -0.07225 0.01781 -0.22398 0.01486 -0.02810 141 19 O 1S -0.02198 -0.04852 -0.03128 0.03037 0.00137 142 2S -0.42697 -0.32925 -0.85418 0.04176 0.00698 143 2PX 0.00657 0.00127 0.05071 0.02990 0.04384 144 2PY -0.00617 -0.07698 0.04191 0.02986 -0.05006 145 2PZ -0.01053 0.00314 0.01562 0.02244 0.03258 146 3S 1.35536 1.35335 2.86360 -0.44217 -0.02068 147 3PX -0.11318 -0.25806 -0.65490 -0.17992 -1.07645 148 3PY -0.45641 -0.17197 -0.96880 0.06258 0.44098 149 3PZ 0.05633 -0.12546 -0.17150 -0.15469 -0.86913 150 4XX -0.07406 0.23278 0.02379 -0.04088 0.31484 151 4YY 0.17099 -0.51158 0.23121 0.15087 -0.30400 152 4ZZ -0.09886 0.06924 -0.25481 0.07242 0.05386 153 4XY -0.11084 -0.11494 0.06525 0.43286 0.65004 154 4XZ 0.16074 0.60833 0.24008 -0.17646 0.18663 155 4YZ -0.13755 -0.14041 -0.13007 0.28892 0.54320 156 20 O 1S 0.02197 -0.04852 0.03128 -0.03037 0.00136 157 2S 0.42705 -0.32932 0.85419 -0.04175 0.00697 158 2PX -0.00656 0.00128 -0.05072 -0.02991 0.04382 159 2PY -0.00614 0.07698 0.04191 0.02985 0.05007 160 2PZ 0.01054 0.00312 -0.01564 -0.02246 0.03256 161 3S -1.35555 1.35351 -2.86364 0.44218 -0.02053 162 3PX 0.11318 -0.25809 0.65493 0.18022 -1.07637 163 3PY -0.45659 0.17200 -0.96876 0.06271 -0.44110 164 3PZ -0.05627 -0.12548 0.17171 0.15492 -0.86898 165 4XX 0.07412 0.23278 -0.02379 0.04080 0.31484 166 4YY -0.17120 -0.51150 -0.23123 -0.15073 -0.30419 167 4ZZ 0.09898 0.06919 0.25486 -0.07252 0.05400 168 4XY -0.11083 0.11505 0.06521 0.43309 -0.64986 169 4XZ -0.16065 0.60832 -0.24011 0.17635 0.18677 170 4YZ -0.13749 0.14054 -0.12996 0.28910 -0.54302 171 21 C 1S 0.00000 0.02773 0.00000 0.00001 -0.07867 172 2S 0.00007 -0.01875 0.00000 -0.00003 0.25246 173 2PX -0.00003 0.05928 0.00000 0.00004 -0.29568 174 2PY -0.39081 0.00003 -0.51831 0.34024 0.00002 175 2PZ 0.00001 0.07562 0.00005 0.00001 -0.32731 176 3S 0.00004 -0.75686 -0.00003 -0.00030 2.15264 177 3PX 0.00000 0.00932 0.00001 0.00006 -0.37838 178 3PY -0.38417 0.00001 -0.28909 0.32209 0.00003 179 3PZ 0.00002 -0.03199 0.00001 0.00002 -0.35546 180 4XX 0.00003 0.39413 0.00000 0.00006 -0.35330 181 4YY -0.00002 -0.74232 0.00005 -0.00014 0.56669 182 4ZZ -0.00002 0.40248 -0.00004 0.00009 -0.24790 183 4XY 0.35233 -0.00001 0.39848 -0.12347 -0.00002 184 4XZ 0.00000 0.14356 -0.00004 -0.00001 0.16514 185 4YZ 0.31670 0.00011 0.32480 -0.27976 -0.00014 186 22 H 1S -0.00001 -0.07779 0.00000 0.00000 0.00247 187 2S 0.00000 0.16849 0.00000 0.00002 -0.15177 188 23 H 1S 0.00000 -0.09324 0.00000 0.00001 -0.05901 189 2S -0.00001 0.22035 0.00002 0.00002 -0.15264 176 177 178 179 180 V V V V V Eigenvalues -- 2.94456 3.10576 3.13119 4.00623 4.10577 1 1 C 1S 0.00099 -0.00436 0.05714 -0.03378 -0.00898 2 2S -0.02735 -0.22678 -0.08202 0.31078 0.39597 3 2PX -0.17682 -0.01769 -0.08611 -0.02376 -0.02796 4 2PY 0.40578 0.01749 -0.07884 0.03270 -0.02157 5 2PZ -0.16369 0.00506 -0.04916 -0.03625 -0.03556 6 3S 0.11106 1.02789 -2.10621 -0.18974 -1.45264 7 3PX -0.68067 0.37070 -0.61988 -0.12030 -0.55507 8 3PY 1.46886 0.34319 -0.58840 0.03483 -0.60850 9 3PZ -0.46018 0.21235 -0.71484 -0.05098 -0.45544 10 4XX -0.35299 0.04135 0.14029 -0.18800 -0.15022 11 4YY 0.64473 0.00438 -0.38774 -0.14223 -0.22141 12 4ZZ -0.26146 0.05614 0.35619 -0.15352 -0.10037 13 4XY 0.27735 0.13539 0.55068 0.01524 0.01981 14 4XZ -0.38724 0.03621 -0.02806 -0.03910 -0.07222 15 4YZ 0.31014 0.08218 0.45047 0.01223 0.04286 16 2 C 1S -0.00270 0.00737 -0.05161 0.01871 0.02605 17 2S 0.22328 0.37737 -0.10002 -0.25464 -0.58021 18 2PX -0.21135 0.01235 -0.17930 -0.02142 -0.05977 19 2PY 0.14415 0.05426 0.05555 -0.00597 -0.00029 20 2PZ -0.24010 0.02622 -0.11043 -0.02750 -0.03780 21 3S 0.36146 -0.85271 1.91482 0.29249 1.23142 22 3PX -0.85912 -0.08786 -0.11736 -0.05164 0.08997 23 3PY -0.03548 -0.47500 0.86084 0.18179 0.81125 24 3PZ -1.12975 -0.03575 0.21901 -0.07158 0.20525 25 4XX 0.15730 -0.07175 0.09825 0.13838 0.26042 26 4YY 0.04291 -0.11046 -0.46045 0.10320 0.20057 27 4ZZ -0.17122 0.02612 0.34369 0.09647 0.23191 28 4XY -0.39086 -0.01010 0.01694 -0.03131 -0.01395 29 4XZ 0.17258 0.07738 0.44747 0.01484 0.08642 30 4YZ -0.46130 -0.01151 -0.00053 -0.04410 0.00811 31 3 C 1S 0.00270 -0.00736 0.05162 0.01872 -0.02618 32 2S -0.22326 -0.37738 0.10004 -0.25470 0.58097 33 2PX 0.21132 -0.01238 0.17930 -0.02143 0.05976 34 2PY 0.14422 0.05425 0.05561 0.00595 -0.00031 35 2PZ 0.24007 -0.02622 0.11043 -0.02750 0.03781 36 3S -0.36151 0.85253 -1.91497 0.29237 -1.23090 37 3PX 0.85924 0.08796 0.11718 -0.05149 -0.09021 38 3PY -0.03517 -0.47492 0.86089 -0.18170 0.81122 39 3PZ 1.12969 0.03591 -0.21918 -0.07137 -0.20551 40 4XX -0.15719 0.07171 -0.09827 0.13840 -0.26085 41 4YY -0.04314 0.11049 0.46045 0.10326 -0.20108 42 4ZZ 0.17135 -0.02606 -0.34367 0.09650 -0.23232 43 4XY -0.39093 -0.01015 0.01677 0.03131 -0.01394 44 4XZ -0.17240 -0.07738 -0.44755 0.01483 -0.08639 45 4YZ -0.46126 -0.01156 -0.00075 0.04408 0.00809 46 4 C 1S -0.00100 0.00436 -0.05714 -0.03378 0.00884 47 2S 0.02739 0.22681 0.08202 0.31077 -0.39497 48 2PX 0.17676 0.01770 0.08614 -0.02375 0.02797 49 2PY 0.40581 0.01750 -0.07879 -0.03270 -0.02159 50 2PZ 0.16364 -0.00505 0.04918 -0.03624 0.03557 51 3S -0.11105 -1.02774 2.10625 -0.18956 1.45261 52 3PX 0.68042 -0.37072 0.62001 -0.12019 0.55507 53 3PY 1.46907 0.34316 -0.58824 -0.03477 -0.60844 54 3PZ 0.45997 -0.21239 0.71495 -0.05088 0.45544 55 4XX 0.35290 -0.04140 -0.14044 -0.18799 0.14967 56 4YY -0.64460 -0.00434 0.38800 -0.14225 0.22091 57 4ZZ 0.26138 -0.05616 -0.35631 -0.15351 0.09981 58 4XY 0.27756 0.13538 0.55062 -0.01525 0.01981 59 4XZ 0.38715 -0.03622 0.02793 -0.03909 0.07219 60 4YZ 0.31033 0.08217 0.45037 -0.01224 0.04286 61 5 H 1S 0.00030 -0.07457 -0.29569 0.03219 -0.00481 62 2S 0.02804 0.12663 -0.07930 -0.03815 -0.21919 63 6 H 1S -0.00031 0.07455 0.29570 0.03218 0.00489 64 2S -0.02805 -0.12664 0.07931 -0.03813 0.21908 65 7 C 1S -0.01522 -0.05496 0.02322 -0.01586 -0.08302 66 2S -0.20097 -0.14362 0.05604 0.24709 0.77103 67 2PX 0.01436 0.40498 -0.06184 -0.05284 -0.15499 68 2PY 0.06655 -0.23584 0.03997 0.04195 -0.10379 69 2PZ -0.03114 0.19927 -0.03810 -0.00441 -0.06219 70 3S 1.13266 2.85784 -1.07688 -0.87261 -2.53943 71 3PX 0.19104 1.00639 -0.26743 -0.33948 -1.11911 72 3PY 0.48985 0.28857 -0.34400 0.07259 -0.49214 73 3PZ 0.48586 1.49302 -0.47259 -0.33690 -1.34342 74 4XX -0.03893 0.30787 -0.04770 -0.04393 -0.40617 75 4YY 0.12588 -0.24509 0.04003 -0.07698 -0.50526 76 4ZZ -0.00489 -0.00955 0.03492 -0.05313 -0.37577 77 4XY -0.02560 -0.44139 0.06497 -0.08594 -0.01246 78 4XZ 0.03143 0.47084 -0.07875 -0.05435 -0.12130 79 4YZ -0.01452 -0.33445 0.07148 -0.06454 -0.03969 80 8 H 1S 0.01793 0.14801 -0.05659 0.08758 0.07024 81 2S 0.14517 0.20836 -0.09796 -0.04061 -0.40008 82 9 C 1S 0.01522 0.05495 -0.02322 -0.01588 0.08283 83 2S 0.20089 0.14359 -0.05601 0.24720 -0.76971 84 2PX -0.01443 -0.40497 0.06185 -0.05286 0.15492 85 2PY 0.06655 -0.23587 0.03996 -0.04193 -0.10387 86 2PZ 0.03108 -0.19922 0.03810 -0.00440 0.06218 87 3S -1.13283 -2.85765 1.07692 -0.87296 2.53953 88 3PX -0.19109 -1.00639 0.26742 -0.33969 1.11905 89 3PY 0.48965 0.28836 -0.34384 -0.07254 -0.49189 90 3PZ -0.48596 -1.49302 0.47261 -0.33710 1.34332 91 4XX 0.03890 -0.30785 0.04770 -0.04398 0.40537 92 4YY -0.12585 0.24497 -0.04002 -0.07706 0.50455 93 4ZZ 0.00490 0.00965 -0.03496 -0.05321 0.37501 94 4XY -0.02564 -0.44148 0.06498 0.08593 -0.01244 95 4XZ -0.03150 -0.47074 0.07874 -0.05439 0.12126 96 4YZ -0.01451 -0.33449 0.07149 0.06456 -0.03972 97 10 H 1S -0.01791 -0.14802 0.05658 0.08759 -0.07013 98 2S -0.14514 -0.20839 0.09792 -0.04070 0.39989 99 11 H 1S 0.03106 -0.04418 -0.20522 -0.01769 0.00167 100 2S 0.00284 0.14006 -0.04758 0.08715 -0.23788 101 12 H 1S -0.03106 0.04417 0.20523 -0.01767 -0.00161 102 2S -0.00283 -0.14008 0.04757 0.08718 0.23774 103 13 C 1S 0.00107 -0.00689 -0.03692 0.06652 -0.01622 104 2S -0.06638 -0.19565 0.02992 -0.46100 -0.06802 105 2PX 0.03446 -0.02766 -0.02572 -0.01904 -0.03806 106 2PY -0.12628 -0.00897 0.05810 0.02752 0.01919 107 2PZ 0.12792 0.05876 -0.14383 0.00922 -0.03088 108 3S -0.24498 0.11455 1.19801 -0.20574 0.87003 109 3PX 0.09391 0.34142 -0.16176 0.12602 -0.03455 110 3PY -0.72615 -0.15683 -0.02066 -0.03493 -0.17310 111 3PZ 0.55371 -0.09812 -0.32376 0.00229 -0.47727 112 4XX -0.01179 0.01194 -0.20103 0.28887 -0.05248 113 4YY 0.36526 0.06423 -0.00097 0.24089 -0.00137 114 4ZZ -0.34533 0.00600 0.07856 0.24868 0.04199 115 4XY 0.04032 -0.02393 -0.06247 -0.00049 0.00707 116 4XZ -0.11573 0.00295 -0.01327 -0.02082 0.06518 117 4YZ 0.10571 -0.03779 -0.31210 0.00152 -0.01853 118 14 H 1S 0.01115 -0.03980 0.04579 -0.01862 -0.10073 119 2S -0.00857 -0.10171 -0.09745 -0.03435 0.14550 120 15 H 1S 0.00178 0.03760 -0.01599 -0.02333 0.01837 121 2S 0.00280 0.13850 -0.07824 0.11744 0.06010 122 16 C 1S -0.00107 0.00689 0.03691 0.06651 0.01608 123 2S 0.06635 0.19563 -0.02991 -0.46086 0.06893 124 2PX -0.03444 0.02767 0.02569 -0.01904 0.03805 125 2PY -0.12632 -0.00898 0.05812 -0.02753 0.01920 126 2PZ -0.12790 -0.05874 0.14381 0.00923 0.03085 127 3S 0.24497 -0.11458 -1.19790 -0.20584 -0.86958 128 3PX -0.09389 -0.34142 0.16168 0.12595 0.03445 129 3PY -0.72621 -0.15676 -0.02062 0.03479 -0.17302 130 3PZ -0.55362 0.09807 0.32375 0.00221 0.47735 131 4XX 0.01175 -0.01193 0.20102 0.28879 0.05191 132 4YY -0.36522 -0.06424 0.00086 0.24082 0.00086 133 4ZZ 0.34535 -0.00600 -0.07846 0.24865 -0.04256 134 4XY 0.04030 -0.02393 -0.06244 0.00048 0.00707 135 4XZ 0.11565 -0.00296 0.01337 -0.02081 -0.06515 136 4YZ 0.10588 -0.03777 -0.31211 -0.00150 -0.01850 137 17 H 1S -0.01114 0.03981 -0.04582 -0.01861 0.10078 138 2S 0.00861 0.10172 0.09746 -0.03426 -0.14555 139 18 H 1S -0.00178 -0.03759 0.01600 -0.02332 -0.01830 140 2S -0.00278 -0.13848 0.07822 0.11744 -0.06027 141 19 O 1S -0.00778 0.00147 -0.00816 -0.38224 0.39999 142 2S -0.14690 -0.41005 0.13672 -0.38937 0.57612 143 2PX -0.00760 -0.00747 -0.00147 0.05583 -0.07601 144 2PY 0.00947 -0.02955 0.00259 0.13502 -0.17063 145 2PZ -0.00772 -0.00940 0.00617 0.02055 -0.00398 146 3S 0.59141 1.45539 -0.40979 4.65379 -5.24175 147 3PX -0.06271 -1.36952 0.28303 -0.18053 0.81928 148 3PY -0.20472 0.03388 0.06798 -0.95534 0.82527 149 3PZ 0.02825 -0.98145 0.16668 -0.01579 0.39198 150 4XX 0.00153 0.50050 -0.12354 -1.23320 1.20332 151 4YY 0.04086 -0.38761 0.02783 -1.13398 1.25931 152 4ZZ -0.04662 0.13358 -0.04523 -1.29799 1.35562 153 4XY -0.04399 0.42488 -0.07228 -0.03973 -0.14550 154 4XZ 0.02102 0.40038 -0.06598 0.08296 -0.23273 155 4YZ -0.07273 0.38084 -0.05792 -0.08590 -0.07045 156 20 O 1S 0.00778 -0.00147 0.00816 -0.38217 -0.40010 157 2S 0.14685 0.41007 -0.13672 -0.38929 -0.57630 158 2PX 0.00762 0.00747 0.00147 0.05582 0.07599 159 2PY 0.00949 -0.02955 0.00259 -0.13499 -0.17067 160 2PZ 0.00771 0.00940 -0.00617 0.02058 0.00399 161 3S -0.59132 -1.45546 0.40979 4.65296 5.24325 162 3PX 0.06250 1.36959 -0.28302 -0.18041 -0.81939 163 3PY -0.20479 0.03406 0.06797 0.95521 0.82558 164 3PZ -0.02833 0.98151 -0.16669 -0.01591 -0.39217 165 4XX -0.00145 -0.50051 0.12353 -1.23299 -1.20360 166 4YY -0.04093 0.38774 -0.02785 -1.13374 -1.25966 167 4ZZ 0.04668 -0.13369 0.04524 -1.29779 -1.35594 168 4XY -0.04408 0.42484 -0.07227 0.03977 -0.14551 169 4XZ -0.02097 -0.40047 0.06599 0.08291 0.23286 170 4YZ -0.07278 0.38076 -0.05790 0.08587 -0.07049 171 21 C 1S 0.00000 0.00000 0.00000 -0.11845 0.00002 172 2S 0.00003 0.00000 -0.00001 0.95152 -0.00005 173 2PX -0.00002 0.00000 0.00000 0.13754 0.00002 174 2PY -0.14722 0.36050 -0.02392 0.00000 0.06092 175 2PZ -0.00001 -0.00003 0.00000 0.11879 0.00001 176 3S 0.00012 -0.00006 0.00001 -2.06039 -0.00057 177 3PX 0.00003 0.00002 -0.00002 0.55608 0.00014 178 3PY -0.11068 0.80259 -0.11823 0.00003 0.41054 179 3PZ -0.00002 -0.00008 0.00000 0.60164 0.00009 180 4XX -0.00002 0.00000 0.00000 -0.55715 0.00006 181 4YY 0.00004 -0.00007 0.00001 -0.37552 0.00011 182 4ZZ -0.00003 0.00006 -0.00001 -0.55297 0.00004 183 4XY 0.09552 -0.36566 0.03351 -0.00001 0.04179 184 4XZ 0.00000 0.00003 0.00000 -0.05093 -0.00003 185 4YZ 0.09448 -0.34654 0.03853 -0.00003 0.11135 186 22 H 1S -0.00001 0.00000 0.00000 0.22760 0.00002 187 2S -0.00003 0.00000 0.00001 0.00609 0.00004 188 23 H 1S 0.00001 0.00001 0.00000 0.22973 0.00003 189 2S -0.00002 0.00001 0.00001 -0.03668 0.00004 181 182 183 184 185 V V V V V Eigenvalues -- 4.12767 4.25202 4.26809 4.36207 4.37018 1 1 C 1S -0.19906 0.26090 -0.08451 -0.04518 -0.23415 2 2S 1.35999 -1.42308 0.52520 0.30866 1.44069 3 2PX -0.01080 0.10548 -0.01639 0.01676 -0.05131 4 2PY 0.05858 -0.05466 0.03044 -0.00776 -0.17045 5 2PZ 0.00894 0.06996 0.00809 0.04123 -0.01009 6 3S 0.35703 -1.12975 0.30763 -0.08132 0.43266 7 3PX -0.04278 -0.24737 0.00218 -0.07919 -0.22253 8 3PY -0.02049 0.03259 -0.08959 0.01337 0.12379 9 3PZ -0.06979 -0.16170 -0.04674 -0.08637 -0.35812 10 4XX -0.78715 1.01437 -0.31944 -0.14979 -0.89807 11 4YY -0.73393 0.88722 -0.30656 -0.16241 -1.13814 12 4ZZ -0.78823 1.02346 -0.33903 -0.17228 -0.89983 13 4XY 0.00314 -0.02560 0.00045 -0.02795 0.02962 14 4XZ -0.01734 0.02813 -0.01100 0.00844 -0.00806 15 4YZ -0.00188 -0.03112 -0.00869 -0.04187 -0.00221 16 2 C 1S -0.10992 -0.06751 -0.02797 -0.12693 -0.19391 17 2S 0.69639 0.34309 0.06218 0.55801 0.67759 18 2PX -0.05138 0.09099 -0.03155 -0.00716 -0.09424 19 2PY 0.04692 -0.05454 0.00657 -0.02415 -0.04398 20 2PZ -0.00558 0.10239 -0.00151 0.01741 -0.02711 21 3S 0.23709 0.50311 0.05711 0.67892 1.49675 22 3PX -0.03902 -0.16180 0.10917 0.07509 -0.08009 23 3PY 0.00458 0.15503 0.10799 0.10174 0.70496 24 3PZ -0.03959 -0.19926 0.06665 -0.13908 0.01768 25 4XX -0.38380 -0.31959 -0.04964 -0.40162 -0.61333 26 4YY -0.43510 -0.27957 -0.10323 -0.49445 -0.60545 27 4ZZ -0.33232 -0.22108 -0.01352 -0.40607 -0.54960 28 4XY -0.03496 0.07465 0.01681 0.03146 -0.05349 29 4XZ 0.07325 -0.04744 0.02945 -0.03629 0.13771 30 4YZ 0.00687 0.09564 0.01766 0.00657 -0.01177 31 3 C 1S -0.10990 -0.06746 -0.02800 -0.12725 0.19377 32 2S 0.69590 0.34277 0.06242 0.55923 -0.67705 33 2PX -0.05144 0.09098 -0.03155 -0.00734 0.09421 34 2PY -0.04693 0.05455 -0.00656 0.02421 -0.04395 35 2PZ -0.00561 0.10238 -0.00152 0.01734 0.02713 36 3S 0.23826 0.50308 0.05716 0.68110 -1.49605 37 3PX -0.03888 -0.16178 0.10909 0.07494 0.08010 38 3PY -0.00535 -0.15515 -0.10794 -0.10272 0.70486 39 3PZ -0.03937 -0.19914 0.06656 -0.13903 -0.01806 40 4XX -0.38359 -0.31936 -0.04977 -0.40264 0.61295 41 4YY -0.43493 -0.27942 -0.10339 -0.49549 0.60487 42 4ZZ -0.33213 -0.22084 -0.01368 -0.40703 0.54922 43 4XY 0.03499 -0.07468 -0.01680 -0.03137 -0.05355 44 4XZ 0.07335 -0.04739 0.02946 -0.03605 -0.13774 45 4YZ -0.00685 -0.09565 -0.01762 -0.00651 -0.01181 46 4 C 1S -0.19909 0.26092 -0.08455 -0.04561 0.23402 47 2S 1.36045 -1.42320 0.52544 0.31128 -1.43985 48 2PX -0.01081 0.10546 -0.01638 0.01667 0.05132 49 2PY -0.05854 0.05467 -0.03041 0.00808 -0.17046 50 2PZ 0.00892 0.06995 0.00809 0.04121 0.01016 51 3S 0.35571 -1.12998 0.30783 -0.08014 -0.43250 52 3PX -0.04331 -0.24742 0.00215 -0.07945 0.22245 53 3PY 0.02110 -0.03252 0.08943 -0.01373 0.12386 54 3PZ -0.07024 -0.16175 -0.04677 -0.08686 0.35801 55 4XX -0.78733 1.01445 -0.31958 -0.15144 0.89757 56 4YY -0.73423 0.88733 -0.30674 -0.16447 1.13766 57 4ZZ -0.78837 1.02354 -0.33918 -0.17393 0.89929 58 4XY -0.00318 0.02562 -0.00045 0.02791 0.02961 59 4XZ -0.01741 0.02810 -0.01100 0.00841 0.00805 60 4YZ 0.00183 0.03113 0.00868 0.04187 -0.00219 61 5 H 1S 0.08720 -0.09944 0.02928 0.04024 0.06162 62 2S -0.18565 0.14603 -0.12014 -0.09026 -0.28256 63 6 H 1S 0.08719 -0.09945 0.02930 0.04036 -0.06153 64 2S -0.18589 0.14601 -0.12016 -0.09071 0.28238 65 7 C 1S -0.19123 -0.07300 0.14512 0.25584 -0.11772 66 2S 1.22966 0.54269 -0.63398 -1.31011 0.92655 67 2PX -0.05207 -0.01532 0.00531 0.01102 -0.03723 68 2PY 0.06979 0.06632 0.00611 -0.03764 -0.08658 69 2PZ -0.03583 -0.00412 0.04880 0.08646 -0.03183 70 3S 0.46851 -0.12337 -0.41163 -1.23951 0.31523 71 3PX 0.05242 -0.27399 0.01888 0.01987 0.32901 72 3PY -0.03752 -0.04785 -0.18475 0.09216 -0.03818 73 3PZ -0.00161 -0.29371 -0.16516 -0.24570 -0.02366 74 4XX -0.77643 -0.32353 0.50696 0.99753 -0.55871 75 4YY -0.69124 -0.27506 0.44719 0.87326 -0.63979 76 4ZZ -0.76223 -0.32079 0.52714 0.98252 -0.51870 77 4XY 0.01170 0.00350 -0.02672 -0.04987 0.03216 78 4XZ -0.01762 -0.06140 -0.00857 0.06509 -0.00586 79 4YZ -0.00491 0.02029 0.00695 0.00402 -0.00788 80 8 H 1S 0.09941 0.01254 -0.08137 -0.07098 0.08952 81 2S -0.18672 -0.17306 0.01692 0.20816 -0.13702 82 9 C 1S -0.19132 -0.07302 0.14512 0.25566 0.11815 83 2S 1.23048 0.54285 -0.63401 -1.30873 -0.92877 84 2PX -0.05222 -0.01535 0.00532 0.01095 0.03725 85 2PY -0.06969 -0.06630 -0.00610 0.03778 -0.08652 86 2PZ -0.03588 -0.00413 0.04881 0.08641 0.03199 87 3S 0.46622 -0.12371 -0.41158 -1.23905 -0.31716 88 3PX 0.05143 -0.27425 0.01895 0.02039 -0.32893 89 3PY 0.03793 0.04786 0.18474 -0.09209 -0.03822 90 3PZ -0.00286 -0.29394 -0.16513 -0.24569 0.02327 91 4XX -0.77687 -0.32364 0.50699 0.99670 0.56039 92 4YY -0.69177 -0.27519 0.44721 0.87230 0.64125 93 4ZZ -0.76264 -0.32088 0.52716 0.98174 0.52037 94 4XY -0.01169 -0.00351 0.02671 0.04983 0.03223 95 4XZ -0.01772 -0.06143 -0.00857 0.06508 0.00597 96 4YZ 0.00493 -0.02030 -0.00692 -0.00398 -0.00791 97 10 H 1S 0.09949 0.01255 -0.08136 -0.07084 -0.08967 98 2S -0.18708 -0.17313 0.01692 0.20794 0.13732 99 11 H 1S 0.06190 0.03233 0.03188 0.04774 -0.07619 100 2S -0.09565 -0.01850 0.01561 -0.11204 -0.06936 101 12 H 1S 0.06190 0.03235 0.03186 0.04761 0.07626 102 2S -0.09587 -0.01856 0.01565 -0.11209 0.06922 103 13 C 1S -0.14560 -0.21555 -0.11473 -0.13176 0.11900 104 2S 0.90786 1.08843 0.64729 0.60553 -0.81931 105 2PX -0.00338 0.01852 -0.01041 -0.04728 0.01353 106 2PY -0.02245 -0.00014 -0.01532 0.01494 -0.03979 107 2PZ -0.01940 0.03380 0.03517 0.03762 -0.02203 108 3S 0.48692 0.94682 0.35335 0.53356 0.07943 109 3PX 0.01735 -0.02332 0.07106 0.18597 -0.21845 110 3PY 0.06777 0.06738 0.01884 0.02677 -0.13382 111 3PZ 0.08617 -0.04598 0.02123 -0.07443 -0.30257 112 4XX -0.57843 -0.82319 -0.44158 -0.48441 0.48284 113 4YY -0.50051 -0.70360 -0.39419 -0.42669 0.56187 114 4ZZ -0.56883 -0.80148 -0.46372 -0.45577 0.46856 115 4XY -0.00710 0.00234 0.00012 0.00628 0.01888 116 4XZ 0.00274 0.01461 -0.01212 0.01374 -0.02760 117 4YZ -0.01476 -0.01446 -0.00124 -0.04844 0.03766 118 14 H 1S 0.06200 0.06902 0.03396 0.02827 -0.03714 119 2S -0.18206 -0.21816 -0.14859 -0.26768 0.21385 120 15 H 1S 0.05447 0.05965 0.04199 0.05729 -0.08174 121 2S -0.17678 -0.22839 -0.07685 -0.01561 0.14855 122 16 C 1S -0.14562 -0.21556 -0.11475 -0.13163 -0.11925 123 2S 0.90779 1.08846 0.64747 0.60464 0.82050 124 2PX -0.00342 0.01853 -0.01040 -0.04724 -0.01359 125 2PY 0.02243 0.00013 0.01533 -0.01487 -0.03981 126 2PZ -0.01943 0.03380 0.03517 0.03759 0.02211 127 3S 0.48775 0.94707 0.35326 0.53382 -0.07831 128 3PX 0.01737 -0.02344 0.07095 0.18553 0.21864 129 3PY -0.06761 -0.06730 -0.01880 -0.02662 -0.13382 130 3PZ 0.08571 -0.04609 0.02138 -0.07470 0.30246 131 4XX -0.57848 -0.82325 -0.44167 -0.48390 -0.48379 132 4YY -0.50050 -0.70366 -0.39428 -0.42606 -0.56268 133 4ZZ -0.56879 -0.80149 -0.46383 -0.45528 -0.46948 134 4XY 0.00709 -0.00233 -0.00011 -0.00631 0.01885 135 4XZ 0.00280 0.01462 -0.01214 0.01366 0.02761 136 4YZ 0.01476 0.01444 0.00121 0.04838 0.03774 137 17 H 1S 0.06189 0.06901 0.03400 0.02825 0.03718 138 2S -0.18193 -0.21806 -0.14856 -0.26738 -0.21426 139 18 H 1S 0.05450 0.05963 0.04198 0.05715 0.08185 140 2S -0.17671 -0.22841 -0.07690 -0.01550 -0.14864 141 19 O 1S -0.01914 -0.09698 0.06217 -0.11345 -0.05535 142 2S -0.04226 -0.20539 -0.03590 -0.09092 -0.03468 143 2PX -0.03443 -0.00226 0.04231 0.04603 0.02273 144 2PY 0.00368 0.02743 -0.05073 0.07971 0.03109 145 2PZ -0.03322 -0.00119 0.03427 0.01601 0.02040 146 3S 0.27936 1.47879 -0.67545 1.52492 0.68645 147 3PX -0.02153 -0.14847 0.04667 -0.11366 0.04054 148 3PY -0.10451 -0.36498 -0.07363 -0.10065 -0.06061 149 3PZ 0.01843 -0.05682 0.08288 0.00387 -0.00982 150 4XX -0.00468 -0.26624 0.16929 -0.44017 -0.23286 151 4YY -0.07165 -0.25346 0.41477 -0.46442 -0.18906 152 4ZZ -0.03578 -0.31339 0.17573 -0.43516 -0.19946 153 4XY 0.04951 0.01885 -0.14323 0.02006 -0.03235 154 4XZ 0.06893 0.07570 0.01344 -0.13455 -0.04382 155 4YZ 0.02822 -0.01150 -0.14880 0.02490 -0.02475 156 20 O 1S -0.01877 -0.09691 0.06216 -0.11353 0.05519 157 2S -0.04172 -0.20527 -0.03592 -0.09098 0.03456 158 2PX -0.03451 -0.00227 0.04231 0.04606 -0.02266 159 2PY -0.00354 -0.02740 0.05073 -0.07976 0.03096 160 2PZ -0.03322 -0.00119 0.03426 0.01605 -0.02038 161 3S 0.27456 1.47785 -0.67525 1.52594 -0.68425 162 3PX -0.02075 -0.14830 0.04663 -0.11361 -0.04067 163 3PY 0.10376 0.36482 0.07368 0.10073 -0.06044 164 3PZ 0.01876 -0.05681 0.08284 0.00381 0.00987 165 4XX -0.00360 -0.26604 0.16926 -0.44051 0.23221 166 4YY -0.07051 -0.25323 0.41478 -0.46471 0.18839 167 4ZZ -0.03454 -0.31317 0.17564 -0.43544 0.19883 168 4XY -0.04936 -0.01881 0.14323 -0.02004 -0.03238 169 4XZ 0.06872 0.07566 0.01343 -0.13461 0.04360 170 4YZ -0.02815 0.01150 0.14874 -0.02485 -0.02479 171 21 C 1S 0.06725 -0.05270 -0.40595 0.21151 0.00017 172 2S -0.25835 0.37046 2.24834 -1.34948 -0.00108 173 2PX 0.00836 0.05113 0.11164 -0.04492 -0.00004 174 2PY -0.00003 0.00000 0.00001 -0.00001 0.00150 175 2PZ 0.00504 0.06351 0.10705 -0.04132 -0.00003 176 3S -0.67828 -0.51235 2.05274 -1.32855 -0.00105 177 3PX 0.13188 0.20290 -0.09307 -0.02950 -0.00001 178 3PY -0.00017 -0.00001 0.00001 0.00010 -0.14476 179 3PZ 0.09209 0.13856 -0.02570 -0.04793 -0.00004 180 4XX 0.21285 -0.22419 -1.53750 0.88455 0.00072 181 4YY 0.23200 -0.21282 -1.73840 0.98676 0.00078 182 4ZZ 0.22391 -0.24353 -1.56224 0.85060 0.00068 183 4XY -0.00002 -0.00001 0.00000 0.00001 -0.00711 184 4XZ -0.03895 -0.03609 -0.03271 0.07872 0.00006 185 4YZ -0.00005 -0.00001 0.00002 -0.00001 -0.00643 186 22 H 1S 0.00423 0.05872 0.08713 -0.02326 -0.00002 187 2S 0.07081 -0.04068 -0.42372 0.27733 0.00021 188 23 H 1S 0.00037 0.06941 0.08063 -0.02107 -0.00002 189 2S 0.12999 0.03745 -0.44943 0.33234 0.00027 186 187 188 189 V V V V Eigenvalues -- 4.44858 4.48935 4.64966 4.87452 1 1 C 1S 0.04272 -0.24218 -0.03737 0.11021 2 2S -0.21173 1.19028 0.30002 -0.33650 3 2PX 0.09756 -0.08946 -0.01816 0.05851 4 2PY -0.08023 -0.11207 -0.02021 -0.02656 5 2PZ 0.08307 -0.06554 -0.01300 0.07665 6 3S -0.59480 2.23776 0.13889 -3.99623 7 3PX -0.15481 0.42208 -0.08788 -1.25054 8 3PY 0.05366 0.47946 -0.09228 -0.81478 9 3PZ -0.11875 0.33629 -0.07152 -1.24675 10 4XX 0.21880 -0.88237 -0.17578 0.40022 11 4YY 0.18316 -1.09651 -0.25490 0.47303 12 4ZZ 0.22435 -0.90369 -0.16788 0.40654 13 4XY -0.10508 0.05600 0.05227 -0.12983 14 4XZ 0.07640 -0.02443 -0.04123 0.07581 15 4YZ -0.07633 0.05266 -0.00125 -0.11044 16 2 C 1S -0.31020 0.01776 0.06333 -0.39729 17 2S 1.68116 -0.20931 -0.63559 0.86929 18 2PX 0.01695 -0.06182 -0.02303 -0.03924 19 2PY -0.09742 0.04328 0.02359 -0.23823 20 2PZ 0.00164 -0.06096 -0.02872 0.00259 21 3S 2.08470 -0.18182 -0.58316 5.57608 22 3PX 0.10558 0.23124 0.07556 0.02215 23 3PY 0.20669 -0.16631 -0.01745 2.17163 24 3PZ 0.09640 0.15238 -0.18172 0.16654 25 4XX -1.20505 0.20781 0.35236 -1.24838 26 4YY -1.18913 0.11258 0.29738 -1.23879 27 4ZZ -1.30360 0.06122 0.44335 -1.26342 28 4XY 0.03522 -0.04980 0.04074 0.05449 29 4XZ -0.10804 0.04979 0.03871 -0.08153 30 4YZ -0.01146 -0.09008 0.02058 0.02980 31 3 C 1S -0.31016 -0.01763 -0.06328 0.39729 32 2S 1.68114 0.20857 0.63535 -0.86940 33 2PX 0.01699 0.06180 0.02305 0.03931 34 2PY 0.09744 0.04325 0.02358 -0.23824 35 2PZ 0.00166 0.06095 0.02870 -0.00256 36 3S 2.08444 0.18084 0.58304 -5.57581 37 3PX 0.10545 -0.23122 -0.07556 -0.02241 38 3PY -0.20669 -0.16625 -0.01750 2.17168 39 3PZ 0.09639 -0.15248 0.18175 -0.16697 40 4XX -1.20501 -0.20725 -0.35219 1.24846 41 4YY -1.18904 -0.11212 -0.29718 1.23880 42 4ZZ -1.30351 -0.06062 -0.44317 1.26343 43 4XY -0.03526 -0.04980 0.04074 0.05453 44 4XZ -0.10810 -0.04971 -0.03873 0.08150 45 4YZ 0.01138 -0.09008 0.02055 0.02982 46 4 C 1S 0.04289 0.24213 0.03738 -0.11024 47 2S -0.21266 -1.19002 -0.30004 0.33662 48 2PX 0.09760 0.08941 0.01816 -0.05853 49 2PY 0.08016 -0.11208 -0.02022 -0.02657 50 2PZ 0.08308 0.06551 0.01300 -0.07668 51 3S -0.59611 -2.23733 -0.13889 3.99627 52 3PX -0.15497 -0.42204 0.08788 1.25070 53 3PY -0.05339 0.47935 -0.09222 -0.81451 54 3PZ -0.11885 -0.33625 0.07148 1.24694 55 4XX 0.21942 0.88212 0.17579 -0.40030 56 4YY 0.18403 1.09633 0.25494 -0.47320 57 4ZZ 0.22497 0.90345 0.16789 -0.40662 58 4XY 0.10515 0.05592 0.05225 -0.12982 59 4XZ 0.07638 0.02438 0.04121 -0.07578 60 4YZ 0.07637 0.05260 -0.00127 -0.11043 61 5 H 1S 0.00539 0.07287 0.00563 -0.04269 62 2S 0.02403 -0.06612 -0.11386 -0.30477 63 6 H 1S 0.00534 -0.07285 -0.00564 0.04273 64 2S 0.02412 0.06610 0.11383 0.30480 65 7 C 1S 0.00636 0.17839 0.24160 0.21140 66 2S 0.16509 -0.98176 -0.91670 -0.15205 67 2PX -0.00812 0.01936 -0.00520 -0.08698 68 2PY -0.00336 0.09664 0.10305 0.04917 69 2PZ -0.01511 0.02680 0.11074 0.04975 70 3S -0.34597 -1.01643 -3.28311 -5.19250 71 3PX 0.09584 0.41257 -0.36037 -0.33780 72 3PY 0.12753 -0.07951 -1.05951 -1.23617 73 3PZ -0.04658 0.34420 -0.93847 -1.67724 74 4XX -0.07557 0.72314 0.85728 0.48367 75 4YY -0.01718 0.85077 0.97506 0.67541 76 4ZZ -0.02147 0.68709 0.83958 0.56749 77 4XY -0.01693 -0.02066 0.00859 0.00885 78 4XZ 0.01707 0.07022 -0.00944 -0.01513 79 4YZ 0.00892 -0.04288 -0.04808 -0.04247 80 8 H 1S 0.03107 0.03381 -0.07910 0.01535 81 2S 0.07590 0.31713 -0.14413 -0.19381 82 9 C 1S 0.00627 -0.17831 -0.24162 -0.21137 83 2S 0.16552 0.98134 0.91677 0.15201 84 2PX -0.00815 -0.01937 0.00520 0.08699 85 2PY 0.00340 0.09664 0.10305 0.04913 86 2PZ -0.01512 -0.02678 -0.11077 -0.04975 87 3S -0.34539 1.01614 3.28327 5.19214 88 3PX 0.09552 -0.41256 0.36042 0.33786 89 3PY -0.12763 -0.07953 -1.05943 -1.23581 90 3PZ -0.04671 -0.34424 0.93879 1.67731 91 4XX -0.07591 -0.72280 -0.85738 -0.48358 92 4YY -0.01759 -0.85051 -0.97515 -0.67533 93 4ZZ -0.02180 -0.68676 -0.83966 -0.56736 94 4XY 0.01692 -0.02066 0.00859 0.00885 95 4XZ 0.01701 -0.07020 0.00944 0.01515 96 4YZ -0.00894 -0.04284 -0.04805 -0.04246 97 10 H 1S 0.03105 -0.03384 0.07912 -0.01538 98 2S 0.07576 -0.31709 0.14418 0.19382 99 11 H 1S 0.05468 0.03348 0.00481 -0.08322 100 2S -0.29986 0.04603 -0.07282 -0.13434 101 12 H 1S 0.05466 -0.03351 -0.00482 0.08319 102 2S -0.29992 -0.04591 0.07290 0.13426 103 13 C 1S 0.16796 -0.21061 0.29790 -0.02102 104 2S -0.86747 1.00804 -1.24071 0.07124 105 2PX -0.01012 0.02443 0.02139 0.03682 106 2PY 0.02349 0.03248 -0.02925 -0.01345 107 2PZ -0.07698 0.03359 -0.10518 -0.09488 108 3S -1.27551 1.69311 -2.92597 2.19366 109 3PX 0.00799 -0.11093 -0.25117 -0.70015 110 3PY -0.12519 -0.16530 0.46003 -0.12995 111 3PZ 0.23328 -0.09188 0.38999 -0.65221 112 4XX 0.64198 -0.75649 1.00222 -0.04235 113 4YY 0.57636 -0.86696 1.18726 -0.08406 114 4ZZ 0.75178 -0.74144 1.07433 -0.10622 115 4XY -0.02899 0.02894 -0.00100 0.03455 116 4XZ 0.05160 0.00087 0.01519 -0.05014 117 4YZ -0.09798 0.01055 -0.07548 0.09365 118 14 H 1S -0.01870 0.00393 0.06364 -0.04796 119 2S 0.21772 -0.17518 0.41166 0.18203 120 15 H 1S -0.01389 -0.00434 -0.00314 -0.14580 121 2S 0.13787 -0.27349 0.14862 -0.16924 122 16 C 1S 0.16801 0.21049 -0.29789 0.02103 123 2S -0.86769 -1.00746 1.24070 -0.07127 124 2PX -0.01012 -0.02444 -0.02140 -0.03681 125 2PY -0.02351 0.03248 -0.02922 -0.01343 126 2PZ -0.07698 -0.03355 0.10518 0.09486 127 3S -1.27600 -1.69223 2.92586 -2.19377 128 3PX 0.00801 0.11100 0.25115 0.69991 129 3PY 0.12526 -0.16538 0.45994 -0.12981 130 3PZ 0.23331 0.09177 -0.38998 0.65236 131 4XX 0.64213 0.75603 -1.00219 0.04238 132 4YY 0.57660 0.86657 -1.18724 0.08412 133 4ZZ 0.75195 0.74094 -1.07428 0.10624 134 4XY 0.02899 0.02892 -0.00100 0.03453 135 4XZ 0.05156 -0.00090 -0.01518 0.05016 136 4YZ 0.09803 0.01049 -0.07549 0.09364 137 17 H 1S -0.01869 -0.00392 -0.06363 0.04793 138 2S 0.21775 0.17495 -0.41159 -0.18189 139 18 H 1S -0.01390 0.00438 0.00312 0.14581 140 2S 0.13798 0.27341 -0.14865 0.16920 141 19 O 1S 0.02246 0.02131 0.07046 0.15858 142 2S 0.01408 -0.04381 0.12988 0.41043 143 2PX 0.00745 -0.03175 -0.02759 -0.06403 144 2PY -0.01810 -0.02827 -0.03198 -0.06994 145 2PZ 0.01785 -0.00969 -0.01485 -0.00946 146 3S -0.30163 -0.07647 -1.41381 -3.01493 147 3PX -0.05701 -0.15151 0.21136 0.68386 148 3PY 0.08095 -0.00406 0.18131 0.45750 149 3PZ -0.09223 -0.14390 0.03792 0.20505 150 4XX 0.09219 0.15360 0.24680 0.44275 151 4YY 0.09747 0.07911 0.24802 0.51738 152 4ZZ 0.06832 0.10320 0.25740 0.55334 153 4XY -0.02037 0.06394 0.02901 -0.03263 154 4XZ 0.02575 0.09101 0.09142 -0.00221 155 4YZ -0.01582 0.05792 0.02231 0.00449 156 20 O 1S 0.02248 -0.02135 -0.07043 -0.15857 157 2S 0.01414 0.04377 -0.12983 -0.41044 158 2PX 0.00745 0.03176 0.02758 0.06403 159 2PY 0.01810 -0.02829 -0.03197 -0.06994 160 2PZ 0.01784 0.00970 0.01486 0.00948 161 3S -0.30193 0.07694 1.41345 3.01494 162 3PX -0.05689 0.15151 -0.21133 -0.68386 163 3PY -0.08102 -0.00397 0.18122 0.45752 164 3PZ -0.09211 0.14396 -0.03798 -0.20517 165 4XX 0.09220 -0.15373 -0.24672 -0.44274 166 4YY 0.09753 -0.07922 -0.24795 -0.51732 167 4ZZ 0.06836 -0.10335 -0.25732 -0.55334 168 4XY 0.02042 0.06393 0.02899 -0.03263 169 4XZ 0.02568 -0.09107 -0.09142 0.00222 170 4YZ 0.01584 0.05792 0.02230 0.00449 171 21 C 1S -0.08865 0.00002 0.00001 -0.00001 172 2S 0.39756 -0.00014 -0.00002 0.00001 173 2PX 0.04051 -0.00001 -0.00001 0.00001 174 2PY 0.00000 0.01241 0.02389 0.07390 175 2PZ -0.00769 0.00000 -0.00001 0.00000 176 3S 0.79387 -0.00023 0.00004 0.00011 177 3PX -0.21549 0.00003 0.00001 -0.00005 178 3PY 0.00002 0.15142 0.07404 0.10263 179 3PZ 0.06608 -0.00003 -0.00001 0.00000 180 4XX -0.33211 0.00010 0.00002 -0.00002 181 4YY -0.33350 0.00010 0.00003 -0.00003 182 4ZZ -0.31771 0.00009 0.00002 -0.00004 183 4XY 0.00000 -0.01474 0.01886 -0.00689 184 4XZ 0.00226 0.00001 0.00000 0.00001 185 4YZ 0.00000 0.00054 0.02227 0.04361 186 22 H 1S 0.02022 0.00000 -0.00001 0.00000 187 2S -0.02663 0.00002 -0.00001 0.00001 188 23 H 1S -0.02610 0.00001 -0.00001 -0.00001 189 2S -0.23887 0.00007 -0.00001 -0.00004 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05271 2 2S -0.06213 0.32496 3 2PX 0.00133 0.00226 0.36897 4 2PY 0.00053 0.00162 0.00011 0.41335 5 2PZ -0.00083 0.00777 0.03332 -0.00266 0.39023 6 3S -0.16067 0.24765 -0.01951 0.01122 -0.02947 7 3PX 0.00664 -0.02275 0.18140 0.01273 -0.07523 8 3PY 0.00378 -0.01622 0.01321 0.13842 -0.02579 9 3PZ 0.00494 -0.01459 -0.05969 -0.00573 0.16793 10 4XX -0.01431 -0.00947 0.00801 -0.00593 -0.00344 11 4YY -0.01700 -0.00308 -0.00428 0.01307 -0.00040 12 4ZZ -0.01611 -0.00535 -0.00689 -0.01026 -0.00256 13 4XY -0.00088 0.00123 -0.00498 0.00024 -0.01075 14 4XZ -0.00455 0.00944 -0.00068 -0.00920 -0.00219 15 4YZ -0.00203 0.00343 -0.00949 -0.00196 -0.01031 16 2 C 1S 0.01788 -0.03602 -0.05992 0.03620 -0.04301 17 2S -0.03384 0.06176 0.12167 -0.07533 0.08348 18 2PX 0.05515 -0.11750 0.00705 0.13524 -0.24261 19 2PY -0.03904 0.07544 0.13784 -0.05070 0.06401 20 2PZ 0.04364 -0.08981 -0.21176 0.08010 -0.01513 21 3S -0.00917 0.03347 0.13112 -0.04998 0.09079 22 3PX 0.01230 -0.03508 0.04973 0.06231 -0.12909 23 3PY -0.00984 0.02573 0.05357 -0.00538 0.02375 24 3PZ 0.00436 -0.01209 -0.09572 0.03266 0.02877 25 4XX -0.00196 0.00317 -0.01089 -0.00515 0.00700 26 4YY 0.00153 -0.00338 -0.00154 0.01234 -0.00144 27 4ZZ 0.00017 -0.00118 0.00180 -0.00099 -0.01328 28 4XY 0.00334 -0.00665 -0.00346 -0.00260 -0.00806 29 4XZ -0.00415 0.00766 0.00321 -0.00661 0.00046 30 4YZ 0.00299 -0.00599 -0.00806 -0.00167 -0.00180 31 3 C 1S -0.00340 0.00831 0.00083 0.01224 0.00587 32 2S 0.00823 -0.01880 -0.00174 -0.03290 -0.01501 33 2PX -0.00832 0.02655 -0.00638 0.03169 0.02711 34 2PY -0.01167 0.02675 0.00246 0.03374 0.00710 35 2PZ -0.00446 0.01368 0.02038 0.01505 -0.00551 36 3S 0.00597 -0.02038 -0.03771 -0.02416 -0.04544 37 3PX -0.00436 0.01394 -0.00491 0.01850 0.03621 38 3PY -0.00283 0.01068 0.00154 -0.00563 0.01117 39 3PZ -0.00411 0.00852 0.03958 0.02546 -0.01415 40 4XX 0.00055 -0.00122 -0.00654 -0.00245 0.00489 41 4YY -0.00184 0.00439 0.00163 0.00978 0.00043 42 4ZZ 0.00071 -0.00116 0.00388 -0.00242 -0.00350 43 4XY -0.00099 0.00185 -0.00106 0.00569 0.00147 44 4XZ 0.00063 -0.00122 0.00247 -0.00138 -0.00179 45 4YZ -0.00075 0.00145 0.00232 0.00452 -0.00111 46 4 C 1S 0.01672 -0.03254 0.00479 -0.07797 -0.00359 47 2S -0.03254 0.05577 -0.01029 0.16058 0.00090 48 2PX 0.00478 -0.01027 0.11572 -0.00847 -0.08833 49 2PY 0.07797 -0.16058 0.00853 -0.31237 -0.00038 50 2PZ -0.00360 0.00092 -0.08834 0.00042 0.08702 51 3S -0.00467 0.03450 -0.00798 0.12660 0.05752 52 3PX 0.00094 0.00533 0.08530 -0.01486 -0.03723 53 3PY 0.01400 -0.04348 0.01553 -0.09114 -0.01190 54 3PZ -0.00371 0.00940 -0.04784 -0.01854 0.07391 55 4XX 0.00249 -0.00552 0.00011 -0.00873 -0.00017 56 4YY -0.00695 0.01218 0.00108 0.00580 0.00050 57 4ZZ 0.00269 -0.00612 0.00091 -0.00925 -0.00155 58 4XY -0.00016 -0.00021 -0.01297 -0.00146 0.00018 59 4XZ 0.00058 -0.00150 0.00061 -0.00312 0.00043 60 4YZ -0.00018 -0.00010 -0.00005 0.00021 -0.01358 61 5 H 1S -0.06016 0.11224 -0.13264 -0.13079 -0.18747 62 2S -0.01303 0.02496 -0.12150 -0.11787 -0.18085 63 6 H 1S 0.01228 -0.02562 0.01876 -0.04294 0.01319 64 2S 0.01464 -0.02568 0.03389 -0.08633 0.03938 65 7 C 1S -0.00178 0.00269 0.00919 0.00007 -0.00379 66 2S 0.00265 -0.00452 -0.02100 0.00007 0.01060 67 2PX -0.00503 0.01912 0.03137 0.00231 -0.00562 68 2PY -0.00170 0.00504 0.01828 0.00155 -0.01159 69 2PZ 0.00224 -0.00609 -0.00582 -0.00214 -0.00874 70 3S 0.00362 -0.01131 -0.05397 0.00008 0.02765 71 3PX -0.00660 0.01009 0.00585 0.00333 0.00106 72 3PY -0.00256 0.00679 0.01974 -0.00115 -0.01112 73 3PZ 0.00154 -0.01149 -0.02472 -0.00222 -0.00967 74 4XX -0.00079 0.00083 0.00598 0.00039 -0.00412 75 4YY -0.00013 -0.00023 -0.00213 0.00021 0.00109 76 4ZZ -0.00029 0.00012 -0.00135 0.00021 0.00082 77 4XY 0.00016 -0.00026 0.00434 0.00101 -0.00386 78 4XZ -0.00048 0.00093 -0.00196 -0.00047 0.00187 79 4YZ 0.00029 -0.00044 -0.00517 -0.00091 0.00430 80 8 H 1S 0.00083 -0.00296 -0.02683 -0.00212 0.02058 81 2S 0.00005 -0.00132 -0.01968 -0.00411 0.00495 82 9 C 1S -0.00069 0.00137 0.01089 0.00262 -0.00738 83 2S 0.00058 -0.00173 -0.02273 -0.00401 0.01701 84 2PX -0.00297 0.00820 0.07781 0.01577 -0.05630 85 2PY -0.00009 -0.00136 -0.01163 -0.00430 0.01177 86 2PZ 0.00128 -0.00391 -0.05907 -0.01022 0.04329 87 3S 0.00390 -0.00677 -0.05255 -0.01290 0.03693 88 3PX -0.00129 0.00638 0.05986 0.01205 -0.04005 89 3PY -0.00151 0.00182 -0.02888 -0.00199 0.02421 90 3PZ 0.00188 -0.00093 -0.04678 -0.01428 0.04464 91 4XX -0.00022 0.00029 0.00077 0.00019 0.00000 92 4YY -0.00006 0.00020 -0.00040 0.00036 0.00041 93 4ZZ -0.00029 0.00039 0.00168 0.00028 -0.00081 94 4XY 0.00007 -0.00073 -0.00112 -0.00003 -0.00003 95 4XZ -0.00015 0.00017 0.00113 0.00034 -0.00070 96 4YZ -0.00021 0.00063 0.00166 0.00047 -0.00061 97 10 H 1S 0.00040 -0.00107 0.00591 -0.00079 -0.00432 98 2S 0.00059 -0.00059 0.02536 -0.00061 -0.01693 99 11 H 1S -0.00849 0.01865 0.00145 0.03521 0.00130 100 2S -0.01195 0.02528 0.01054 0.06878 0.00305 101 12 H 1S 0.01211 -0.02454 -0.02455 0.03575 -0.01201 102 2S 0.01361 -0.02472 -0.04781 0.07142 -0.01046 103 13 C 1S -0.00267 0.00503 0.00128 0.00375 0.00577 104 2S 0.00479 -0.00883 0.00214 -0.00681 -0.01508 105 2PX -0.00207 0.00444 -0.00674 0.00763 0.00881 106 2PY -0.00390 0.00856 0.02849 -0.01160 0.00380 107 2PZ -0.00786 0.01255 -0.01133 0.02367 0.02037 108 3S 0.01324 -0.02297 -0.02357 -0.03019 -0.00944 109 3PX -0.00106 0.00172 -0.00051 0.00183 0.00167 110 3PY -0.00348 0.00738 0.02761 -0.00890 -0.00192 111 3PZ -0.00485 0.00736 -0.00616 0.02432 0.00454 112 4XX -0.00029 0.00034 -0.00037 -0.00022 0.00077 113 4YY -0.00010 0.00024 0.00060 0.00192 -0.00177 114 4ZZ 0.00024 -0.00041 0.00010 -0.00197 0.00059 115 4XY 0.00007 -0.00035 -0.00023 0.00100 -0.00059 116 4XZ 0.00019 -0.00044 0.00102 -0.00088 -0.00064 117 4YZ 0.00020 -0.00082 -0.00128 0.00015 -0.00008 118 14 H 1S -0.00059 0.00017 0.00194 0.00229 -0.00061 119 2S -0.00092 -0.00024 0.00534 0.00699 -0.00763 120 15 H 1S -0.00137 0.00184 -0.00285 -0.00018 0.00657 121 2S -0.00228 0.00336 -0.01502 -0.00379 0.01956 122 16 C 1S -0.00300 0.00562 0.00514 -0.00155 0.01145 123 2S 0.00650 -0.01505 -0.01444 0.00591 -0.02805 124 2PX -0.00839 0.02187 -0.00068 -0.01087 0.03290 125 2PY -0.00131 0.00319 0.00229 0.00421 0.00689 126 2PZ -0.01208 0.03132 0.04903 -0.00702 0.02307 127 3S 0.00759 -0.01647 0.00175 -0.01090 -0.07810 128 3PX -0.00454 0.00903 -0.00129 -0.00744 0.01496 129 3PY -0.00411 0.00873 0.00735 0.00451 0.02097 130 3PZ -0.00802 0.01863 0.04076 0.00838 0.02259 131 4XX -0.00114 0.00235 -0.00086 -0.00219 0.00526 132 4YY 0.00068 -0.00152 -0.00310 0.00171 -0.00200 133 4ZZ -0.00030 0.00016 0.00630 -0.00095 -0.00133 134 4XY 0.00024 -0.00073 -0.00134 -0.00013 0.00012 135 4XZ -0.00130 0.00293 -0.00156 -0.00304 0.00928 136 4YZ 0.00054 -0.00141 -0.00384 0.00173 -0.00056 137 17 H 1S -0.00759 0.01927 0.00234 -0.01532 0.03244 138 2S -0.01116 0.02904 -0.00204 -0.02105 0.07097 139 18 H 1S 0.00158 -0.00347 0.02933 0.00309 -0.02866 140 2S 0.00142 -0.00405 0.02929 -0.00013 -0.02535 141 19 O 1S 0.00003 0.00038 -0.00238 -0.00041 0.00198 142 2S 0.00010 -0.00105 0.00425 0.00032 -0.00298 143 2PX 0.00146 -0.00392 -0.04303 -0.00710 0.03015 144 2PY 0.00082 0.00067 0.00103 -0.00082 -0.00201 145 2PZ -0.00083 0.00297 0.03260 0.00412 -0.02205 146 3S -0.00062 -0.00216 0.01710 0.00387 -0.01805 147 3PX 0.00134 -0.00261 -0.03878 -0.00824 0.03033 148 3PY 0.00076 0.00013 0.00032 -0.00031 -0.00157 149 3PZ -0.00103 0.00346 0.03012 0.00421 -0.01983 150 4XX 0.00009 -0.00010 -0.00275 -0.00069 0.00236 151 4YY 0.00004 0.00005 -0.00045 -0.00012 0.00073 152 4ZZ 0.00015 -0.00011 0.00128 -0.00009 -0.00096 153 4XY -0.00003 0.00009 0.00141 0.00026 -0.00123 154 4XZ 0.00002 -0.00004 0.00042 0.00002 -0.00035 155 4YZ -0.00002 0.00009 -0.00003 0.00013 0.00002 156 20 O 1S 0.00025 -0.00140 -0.00322 0.00047 0.00086 157 2S -0.00129 0.00318 0.00264 -0.00153 0.00027 158 2PX 0.00317 -0.01246 -0.00852 0.00185 -0.00690 159 2PY 0.00082 0.00223 0.00006 0.00070 -0.00067 160 2PZ -0.00062 0.00105 0.00173 0.00194 0.00447 161 3S 0.00114 0.00790 0.03874 -0.00181 -0.01429 162 3PX 0.00189 -0.01051 -0.01370 0.00021 -0.00372 163 3PY 0.00093 0.00179 0.00430 0.00012 -0.00182 164 3PZ -0.00173 0.00208 -0.00205 0.00177 0.00526 165 4XX -0.00008 -0.00055 -0.00230 -0.00019 0.00099 166 4YY -0.00033 -0.00005 -0.00142 -0.00003 0.00070 167 4ZZ -0.00035 0.00000 -0.00131 -0.00040 0.00115 168 4XY 0.00003 -0.00064 -0.00059 0.00017 -0.00032 169 4XZ 0.00017 0.00006 0.00018 -0.00001 0.00009 170 4YZ -0.00007 -0.00021 -0.00132 -0.00016 0.00089 171 21 C 1S -0.00034 0.00050 0.00186 -0.00057 -0.00048 172 2S 0.00067 -0.00179 -0.00525 0.00021 0.00168 173 2PX -0.00090 0.00227 0.00497 -0.00063 -0.00143 174 2PY -0.00109 0.00156 0.00104 -0.00156 0.00200 175 2PZ 0.00032 0.00003 0.00697 0.00135 -0.00801 176 3S 0.00165 -0.00332 -0.01102 0.00436 0.00234 177 3PX 0.00030 -0.00055 0.00236 -0.00139 -0.00356 178 3PY -0.00028 0.00057 0.00142 -0.00024 -0.00168 179 3PZ -0.00027 0.00123 0.01152 0.00190 -0.00960 180 4XX -0.00023 0.00067 0.00161 -0.00012 -0.00048 181 4YY 0.00009 -0.00031 -0.00023 0.00001 0.00004 182 4ZZ 0.00007 -0.00029 -0.00126 -0.00012 0.00031 183 4XY -0.00002 0.00031 -0.00120 -0.00028 0.00135 184 4XZ -0.00003 0.00015 0.00061 0.00025 -0.00047 185 4YZ 0.00011 -0.00011 0.00132 0.00029 -0.00148 186 22 H 1S -0.00094 0.00273 0.00763 0.00022 -0.00253 187 2S -0.00200 0.00547 0.01683 0.00112 -0.00554 188 23 H 1S 0.00063 -0.00138 -0.00488 -0.00007 0.00086 189 2S 0.00066 -0.00226 -0.01326 -0.00431 0.00874 6 7 8 9 10 6 3S 0.25010 7 3PX -0.00529 0.11999 8 3PY 0.00772 0.02130 0.06237 9 3PZ -0.01273 -0.06578 -0.01396 0.09330 10 4XX -0.00562 0.00526 0.00006 -0.00248 0.00092 11 4YY -0.00311 -0.00157 0.00297 0.00079 -0.00023 12 4ZZ -0.00246 -0.00263 -0.00301 0.00047 0.00022 13 4XY 0.00261 0.00016 -0.00037 -0.00330 -0.00019 14 4XZ 0.00814 -0.00040 -0.00261 -0.00111 -0.00007 15 4YZ 0.00706 -0.00159 0.00072 -0.00212 0.00003 16 2 C 1S 0.01167 -0.00739 0.00604 0.00475 -0.00161 17 2S 0.01681 0.03363 -0.00949 0.00613 0.00278 18 2PX -0.04583 0.07525 0.09235 -0.09989 0.00836 19 2PY 0.10480 0.06144 0.00969 0.00561 0.00424 20 2PZ -0.05017 -0.09000 0.03204 0.03878 -0.00521 21 3S -0.02632 0.02878 -0.00108 0.00197 0.00396 22 3PX 0.00784 0.06572 0.05178 -0.06094 0.00568 23 3PY 0.01880 0.01760 0.00218 -0.00262 0.00159 24 3PZ -0.00661 -0.05088 -0.00023 0.03337 -0.00484 25 4XX 0.00431 -0.00751 -0.00330 0.00592 -0.00025 26 4YY -0.00597 -0.00072 0.00312 -0.00082 -0.00024 27 4ZZ 0.00227 0.00471 0.00133 -0.00632 0.00025 28 4XY -0.00401 0.00042 0.00006 -0.00233 0.00028 29 4XZ 0.00598 0.00115 -0.00283 -0.00064 -0.00010 30 4YZ -0.00437 -0.00323 0.00034 0.00096 0.00001 31 3 C 1S -0.00303 -0.00672 0.00509 -0.00511 0.00018 32 2S -0.01977 0.00622 -0.01885 -0.00130 -0.00040 33 2PX -0.05037 -0.04990 -0.02125 -0.00967 -0.00314 34 2PY 0.09131 0.00083 0.05080 -0.00108 0.00096 35 2PZ -0.01050 0.00962 0.00765 -0.02947 0.00187 36 3S -0.00893 -0.00720 -0.01227 -0.00387 0.00001 37 3PX -0.03723 -0.03354 -0.01961 0.00655 -0.00305 38 3PY 0.02368 -0.00135 0.00591 0.00062 -0.00037 39 3PZ 0.01303 0.03090 0.01855 -0.02248 0.00163 40 4XX -0.00039 -0.00408 -0.00039 0.00387 0.00008 41 4YY 0.00673 0.00057 0.00498 -0.00061 -0.00015 42 4ZZ -0.00419 0.00209 -0.00247 -0.00267 0.00001 43 4XY 0.00341 0.00024 0.00201 0.00151 -0.00021 44 4XZ -0.00159 0.00231 -0.00038 -0.00107 0.00001 45 4YZ 0.00237 0.00190 0.00139 -0.00022 -0.00008 46 4 C 1S -0.00468 0.00094 -0.01400 -0.00371 0.00249 47 2S 0.03451 0.00533 0.04349 0.00939 -0.00552 48 2PX -0.00796 0.08530 -0.01551 -0.04784 0.00010 49 2PY -0.12660 0.01488 -0.09114 0.01856 0.00873 50 2PZ 0.05755 -0.03723 0.01192 0.07391 -0.00017 51 3S -0.01750 -0.01591 0.01404 0.02529 -0.00630 52 3PX -0.01591 0.04726 -0.01987 -0.03342 -0.00086 53 3PY -0.01403 0.01988 -0.01363 0.00058 0.00383 54 3PZ 0.02529 -0.03342 -0.00058 0.04481 0.00015 55 4XX -0.00630 -0.00086 -0.00383 0.00015 0.00022 56 4YY 0.01205 -0.00009 0.00269 -0.00090 -0.00029 57 4ZZ -0.00574 0.00114 -0.00259 -0.00105 0.00036 58 4XY 0.00225 -0.00623 -0.00083 0.00341 -0.00031 59 4XZ -0.00359 0.00029 -0.00186 0.00022 0.00000 60 4YZ 0.00428 0.00435 0.00192 -0.00545 0.00020 61 5 H 1S 0.11509 -0.03242 -0.03912 -0.05971 -0.00192 62 2S 0.05423 -0.01788 -0.02559 -0.05144 0.00069 63 6 H 1S -0.06039 -0.00249 -0.01989 -0.00279 0.00081 64 2S -0.06761 -0.00572 -0.03824 0.00226 0.00160 65 7 C 1S 0.00660 0.00950 -0.00149 -0.00354 -0.00071 66 2S -0.01527 -0.02241 0.00030 0.00661 0.00088 67 2PX -0.01132 0.02167 -0.01371 -0.02091 -0.00527 68 2PY 0.00913 0.01859 -0.00229 -0.01558 -0.00107 69 2PZ -0.00464 -0.01003 0.00720 0.00056 0.00439 70 3S -0.00267 -0.04286 0.01053 0.02490 0.00169 71 3PX -0.00189 0.00790 -0.00921 -0.00564 -0.00394 72 3PY 0.00725 0.01495 -0.00065 -0.01187 -0.00084 73 3PZ 0.00410 -0.01274 0.00995 0.00643 0.00308 74 4XX -0.00147 0.00315 0.00123 -0.00385 0.00026 75 4YY 0.00113 -0.00075 -0.00027 0.00119 -0.00010 76 4ZZ 0.00123 -0.00017 -0.00052 0.00131 -0.00016 77 4XY 0.00143 0.00423 0.00158 -0.00243 0.00005 78 4XZ -0.00108 -0.00206 -0.00124 0.00098 -0.00017 79 4YZ -0.00187 -0.00492 -0.00049 0.00297 -0.00001 80 8 H 1S -0.00649 -0.02163 -0.00339 0.01690 -0.00102 81 2S -0.00200 -0.01156 -0.00512 0.00921 -0.00140 82 9 C 1S 0.00207 0.00807 0.00240 -0.00513 -0.00017 83 2S 0.00404 -0.01433 -0.00315 0.01321 0.00011 84 2PX 0.03492 0.07599 0.02114 -0.03845 -0.00104 85 2PY -0.00094 -0.01106 0.00159 0.01329 0.00105 86 2PZ -0.02184 -0.05769 -0.01045 0.03310 0.00011 87 3S -0.01673 -0.04058 -0.01633 0.02603 0.00024 88 3PX 0.01874 0.05288 0.01493 -0.03147 0.00003 89 3PY 0.00029 -0.02555 0.00054 0.01795 0.00019 90 3PZ -0.02371 -0.04985 -0.01447 0.02776 -0.00002 91 4XX -0.00099 -0.00035 -0.00038 0.00045 -0.00005 92 4YY -0.00034 -0.00066 0.00015 -0.00027 0.00002 93 4ZZ 0.00145 0.00194 0.00056 -0.00077 -0.00002 94 4XY 0.00062 -0.00072 0.00100 0.00074 0.00027 95 4XZ 0.00230 0.00173 0.00120 0.00001 0.00005 96 4YZ 0.00015 0.00124 -0.00023 -0.00098 -0.00026 97 10 H 1S 0.00813 0.00940 0.00345 -0.00179 0.00094 98 2S 0.00618 0.02183 0.00528 -0.01227 0.00117 99 11 H 1S 0.05609 0.00088 0.03258 -0.00069 -0.00029 100 2S 0.06422 0.00664 0.04800 -0.00210 -0.00007 101 12 H 1S -0.06200 -0.01712 0.00229 -0.00667 -0.00145 102 2S -0.05922 -0.02896 0.00593 -0.00120 -0.00308 103 13 C 1S 0.01091 0.00010 0.00349 0.00343 0.00000 104 2S -0.02105 0.00217 -0.00597 -0.00989 0.00002 105 2PX 0.01313 -0.00580 0.01727 0.00099 0.00032 106 2PY 0.01907 0.01994 -0.00707 -0.00331 0.00082 107 2PZ 0.07871 0.00221 0.02449 0.03397 -0.00066 108 3S -0.06109 -0.01894 -0.02946 -0.00435 -0.00151 109 3PX 0.00821 -0.00075 0.00912 -0.00002 0.00052 110 3PY 0.01691 0.01748 -0.00054 -0.00540 0.00108 111 3PZ 0.04098 0.00210 0.01699 0.01557 -0.00033 112 4XX 0.00343 0.00067 0.00109 0.00115 0.00006 113 4YY 0.00111 0.00062 0.00183 -0.00139 0.00004 114 4ZZ -0.00283 -0.00075 -0.00254 0.00033 -0.00006 115 4XY -0.00078 -0.00013 0.00123 -0.00081 -0.00002 116 4XZ -0.00001 0.00164 0.00060 -0.00082 0.00009 117 4YZ 0.00127 0.00001 0.00086 0.00131 0.00003 118 14 H 1S 0.01949 0.00705 0.01408 0.00038 0.00055 119 2S 0.02803 0.01618 0.02155 -0.00398 0.00080 120 15 H 1S 0.02056 0.00050 -0.00488 0.01533 -0.00054 121 2S 0.01847 -0.01192 -0.00768 0.02316 -0.00055 122 16 C 1S 0.00523 0.00086 -0.00403 0.00806 -0.00046 123 2S -0.00899 0.00033 0.00849 -0.01522 0.00036 124 2PX 0.02771 -0.00835 -0.02936 0.02850 -0.00027 125 2PY -0.00917 -0.00778 0.00647 0.00236 -0.00009 126 2PZ 0.00220 0.01028 -0.03196 -0.00730 -0.00133 127 3S 0.01674 0.02532 0.02144 -0.03851 0.00276 128 3PX 0.00631 -0.00640 -0.01540 0.01190 -0.00006 129 3PY 0.01091 -0.00284 0.00708 0.00932 0.00007 130 3PZ -0.00610 0.00785 -0.01123 -0.00484 -0.00042 131 4XX 0.00156 -0.00185 -0.00296 0.00260 -0.00019 132 4YY -0.00276 -0.00146 -0.00003 -0.00033 -0.00015 133 4ZZ 0.00089 0.00367 0.00188 -0.00192 0.00036 134 4XY -0.00124 -0.00085 0.00104 -0.00037 -0.00004 135 4XZ 0.00203 -0.00284 -0.00235 0.00493 -0.00027 136 4YZ 0.00073 -0.00128 0.00183 0.00127 -0.00005 137 17 H 1S 0.01770 -0.00667 -0.02873 0.01867 -0.00089 138 2S 0.02303 -0.01667 -0.03781 0.03879 -0.00252 139 18 H 1S -0.01230 0.01935 0.00436 -0.03019 0.00081 140 2S -0.01121 0.01788 0.00456 -0.02564 0.00164 141 19 O 1S -0.00543 -0.00314 -0.00232 0.00044 0.00000 142 2S 0.01365 0.00674 0.00621 0.00084 0.00009 143 2PX -0.02272 -0.04386 -0.01549 0.02318 0.00031 144 2PY -0.01674 -0.00766 -0.00397 -0.01235 0.00001 145 2PZ 0.01046 0.03159 0.00332 -0.02613 -0.00068 146 3S 0.01897 0.01954 0.00641 -0.00831 -0.00044 147 3PX -0.01853 -0.03921 -0.01308 0.02231 0.00021 148 3PY -0.01304 -0.00583 -0.00226 -0.00876 0.00012 149 3PZ 0.01212 0.02959 0.00470 -0.02175 -0.00053 150 4XX -0.00048 -0.00241 -0.00063 0.00160 0.00002 151 4YY 0.00033 -0.00017 0.00018 0.00088 0.00002 152 4ZZ -0.00012 0.00105 0.00029 -0.00081 0.00007 153 4XY 0.00099 0.00170 0.00061 -0.00083 -0.00003 154 4XZ 0.00059 0.00058 0.00016 -0.00001 0.00001 155 4YZ 0.00005 -0.00005 -0.00005 0.00032 -0.00003 156 20 O 1S 0.00079 -0.00142 0.00426 0.00192 0.00007 157 2S -0.00745 -0.00210 -0.00989 -0.00330 -0.00017 158 2PX -0.01267 -0.00817 0.01627 -0.00864 0.00236 159 2PY -0.03844 -0.01578 0.00470 -0.01122 0.00047 160 2PZ 0.04573 0.02055 -0.00925 0.01854 -0.00184 161 3S 0.00170 0.02453 -0.01277 -0.01834 -0.00011 162 3PX -0.01068 -0.01123 0.01247 -0.00388 0.00200 163 3PY -0.02535 -0.00766 0.00281 -0.00921 0.00036 164 3PZ 0.03139 0.01284 -0.00864 0.01390 -0.00202 165 4XX 0.00069 -0.00147 0.00013 0.00156 0.00013 166 4YY -0.00216 -0.00173 0.00044 0.00007 0.00000 167 4ZZ -0.00044 -0.00103 -0.00032 0.00067 -0.00012 168 4XY 0.00004 -0.00020 0.00066 -0.00002 0.00009 169 4XZ -0.00101 -0.00032 -0.00012 -0.00034 -0.00002 170 4YZ 0.00163 -0.00030 -0.00037 0.00151 -0.00002 171 21 C 1S 0.00279 0.00243 -0.00033 -0.00011 -0.00014 172 2S -0.00557 -0.00496 0.00172 0.00179 0.00027 173 2PX 0.01185 0.00676 -0.00378 -0.00028 -0.00038 174 2PY 0.00972 0.00404 -0.00215 0.00347 -0.00025 175 2PZ -0.00518 0.00459 0.00088 -0.00843 -0.00017 176 3S -0.00761 -0.00954 0.00351 0.00353 0.00052 177 3PX 0.00088 0.00233 -0.00135 -0.00239 0.00000 178 3PY -0.00171 0.00068 -0.00043 -0.00243 0.00004 179 3PZ 0.00308 0.01175 0.00035 -0.00791 -0.00057 180 4XX 0.00206 0.00194 -0.00033 -0.00015 -0.00011 181 4YY 0.00078 0.00019 -0.00022 0.00015 0.00000 182 4ZZ -0.00281 -0.00202 0.00042 -0.00013 0.00010 183 4XY -0.00118 -0.00160 -0.00109 0.00084 -0.00006 184 4XZ -0.00047 0.00030 0.00028 -0.00039 -0.00001 185 4YZ -0.00189 0.00040 0.00074 -0.00206 0.00009 186 22 H 1S 0.01090 0.00930 -0.00200 -0.00084 -0.00050 187 2S 0.01797 0.01861 -0.00257 -0.00354 -0.00101 188 23 H 1S -0.01207 -0.00795 0.00186 -0.00143 0.00039 189 2S -0.01738 -0.01862 0.00056 0.00370 0.00096 11 12 13 14 15 11 4YY 0.00114 12 4ZZ -0.00019 0.00089 13 4XY 0.00000 0.00032 0.00095 14 4XZ -0.00048 0.00026 0.00017 0.00067 15 4YZ -0.00014 0.00011 0.00042 0.00028 0.00117 16 2 C 1S 0.00118 -0.00024 0.00373 -0.00330 0.00332 17 2S -0.00344 0.00008 -0.00671 0.00637 -0.00625 18 2PX 0.00220 -0.00219 0.00236 -0.00296 0.00857 19 2PY -0.01331 0.00190 0.00163 0.00724 0.00162 20 2PZ 0.00246 0.01017 0.00838 0.00074 0.00096 21 3S -0.00287 -0.00161 -0.00854 0.00402 -0.00762 22 3PX -0.00025 -0.00269 0.00000 -0.00055 0.00548 23 3PY -0.00408 -0.00056 0.00027 0.00162 0.00013 24 3PZ 0.00198 0.00448 0.00454 0.00042 -0.00162 25 4XX -0.00020 0.00012 0.00005 0.00004 0.00034 26 4YY 0.00096 -0.00047 -0.00024 -0.00056 -0.00029 27 4ZZ -0.00037 0.00030 0.00056 0.00018 0.00043 28 4XY -0.00009 0.00028 0.00027 -0.00003 0.00026 29 4XZ -0.00031 0.00010 0.00010 0.00045 -0.00003 30 4YZ 0.00002 0.00044 0.00010 0.00005 0.00013 31 3 C 1S -0.00096 -0.00025 -0.00180 -0.00008 -0.00116 32 2S 0.00214 0.00080 0.00376 0.00016 0.00224 33 2PX -0.00147 0.00075 0.00179 -0.00173 -0.01077 34 2PY -0.00422 -0.00076 -0.00591 0.00001 -0.00219 35 2PZ -0.00324 -0.00147 -0.00819 -0.00049 0.00079 36 3S 0.00135 0.00112 0.00563 0.00036 0.00433 37 3PX 0.00079 0.00046 0.00236 -0.00133 -0.00703 38 3PY -0.00088 0.00001 -0.00276 -0.00020 -0.00146 39 3PZ -0.00087 -0.00208 -0.00456 -0.00042 0.00175 40 4XX 0.00005 -0.00004 -0.00039 -0.00001 0.00032 41 4YY -0.00003 -0.00027 -0.00013 -0.00009 -0.00012 42 4ZZ -0.00001 0.00015 0.00015 -0.00001 -0.00047 43 4XY 0.00031 -0.00018 0.00009 -0.00005 0.00023 44 4XZ 0.00021 0.00003 0.00008 0.00004 0.00001 45 4YZ 0.00023 -0.00018 0.00029 -0.00004 0.00003 46 4 C 1S -0.00695 0.00269 0.00016 0.00058 0.00018 47 2S 0.01218 -0.00612 0.00021 -0.00150 0.00010 48 2PX 0.00109 0.00091 0.01297 0.00061 0.00005 49 2PY -0.00580 0.00925 -0.00145 0.00312 0.00022 50 2PZ 0.00050 -0.00155 -0.00018 0.00043 0.01358 51 3S 0.01205 -0.00574 -0.00225 -0.00359 -0.00428 52 3PX -0.00009 0.00114 0.00623 0.00029 -0.00435 53 3PY -0.00269 0.00259 -0.00083 0.00186 0.00192 54 3PZ -0.00090 -0.00106 -0.00341 0.00022 0.00545 55 4XX -0.00029 0.00036 0.00031 0.00000 -0.00020 56 4YY -0.00016 -0.00028 -0.00013 0.00023 0.00009 57 4ZZ -0.00028 0.00033 -0.00028 0.00005 -0.00003 58 4XY 0.00013 0.00028 0.00043 0.00005 0.00050 59 4XZ 0.00023 0.00005 -0.00005 0.00004 -0.00011 60 4YZ -0.00009 0.00003 0.00050 0.00011 0.00081 61 5 H 1S -0.00407 0.00550 0.00785 0.00827 0.01087 62 2S -0.00362 0.00647 0.00774 0.00608 0.01062 63 6 H 1S 0.00186 0.00080 -0.00512 -0.00002 -0.00716 64 2S -0.00151 0.00192 -0.00529 0.00049 -0.00782 65 7 C 1S 0.00004 -0.00029 0.00017 0.00039 -0.00066 66 2S -0.00016 0.00024 -0.00053 -0.00088 0.00094 67 2PX 0.00263 0.00291 0.00297 0.00048 -0.00435 68 2PY 0.00085 0.00015 0.00044 0.00018 -0.00114 69 2PZ -0.00130 -0.00243 -0.00268 0.00039 0.00363 70 3S -0.00169 0.00040 -0.00083 -0.00036 0.00243 71 3PX 0.00184 0.00224 0.00266 0.00043 -0.00313 72 3PY -0.00011 0.00090 0.00134 0.00057 -0.00123 73 3PZ -0.00116 -0.00129 -0.00150 0.00028 0.00358 74 4XX -0.00010 -0.00022 -0.00008 0.00007 0.00014 75 4YY 0.00008 0.00001 0.00001 -0.00004 -0.00004 76 4ZZ 0.00007 0.00017 0.00011 0.00001 -0.00009 77 4XY 0.00004 -0.00002 -0.00003 0.00000 0.00001 78 4XZ 0.00010 0.00012 0.00007 -0.00003 -0.00009 79 4YZ -0.00007 0.00000 0.00001 -0.00008 0.00002 80 8 H 1S 0.00002 0.00110 0.00076 -0.00068 -0.00057 81 2S 0.00026 0.00140 0.00166 -0.00025 -0.00089 82 9 C 1S -0.00007 -0.00009 0.00015 0.00014 -0.00012 83 2S 0.00011 0.00012 -0.00040 -0.00022 0.00031 84 2PX 0.00086 0.00078 0.00032 0.00094 -0.00042 85 2PY -0.00089 -0.00044 -0.00083 0.00027 0.00109 86 2PZ -0.00024 -0.00055 0.00062 -0.00048 -0.00030 87 3S 0.00068 -0.00088 -0.00199 -0.00100 0.00082 88 3PX 0.00029 0.00002 -0.00069 0.00051 0.00006 89 3PY -0.00078 0.00009 -0.00034 0.00015 0.00064 90 3PZ -0.00031 -0.00039 -0.00057 -0.00056 -0.00063 91 4XX 0.00003 -0.00002 0.00023 0.00002 -0.00018 92 4YY 0.00000 -0.00001 -0.00009 -0.00003 0.00004 93 4ZZ -0.00001 0.00004 -0.00008 0.00004 0.00003 94 4XY -0.00012 -0.00015 -0.00017 0.00000 0.00028 95 4XZ -0.00001 -0.00003 -0.00010 0.00003 0.00011 96 4YZ 0.00010 0.00014 0.00022 -0.00001 -0.00028 97 10 H 1S -0.00043 -0.00018 -0.00129 0.00016 0.00121 98 2S -0.00052 -0.00024 -0.00125 0.00024 0.00070 99 11 H 1S -0.00127 -0.00082 -0.00167 -0.00027 -0.00090 100 2S -0.00118 -0.00192 -0.00249 -0.00048 -0.00055 101 12 H 1S 0.00806 -0.00273 -0.00411 -0.00313 -0.00349 102 2S 0.00889 -0.00329 -0.00215 -0.00474 -0.00263 103 13 C 1S -0.00020 -0.00037 0.00004 0.00009 0.00021 104 2S 0.00036 0.00057 -0.00040 -0.00017 -0.00066 105 2PX 0.00065 -0.00085 -0.00037 -0.00006 0.00122 106 2PY -0.00190 0.00047 0.00034 0.00073 -0.00083 107 2PZ 0.00059 -0.00074 0.00159 0.00000 0.00019 108 3S 0.00205 0.00193 0.00050 -0.00078 -0.00335 109 3PX -0.00004 -0.00043 -0.00021 0.00014 0.00073 110 3PY -0.00223 0.00055 0.00015 0.00102 -0.00066 111 3PZ 0.00057 -0.00069 0.00145 -0.00003 0.00060 112 4XX 0.00000 -0.00005 -0.00006 0.00003 0.00020 113 4YY -0.00008 0.00000 -0.00012 0.00001 0.00000 114 4ZZ 0.00004 0.00005 0.00026 -0.00002 -0.00013 115 4XY 0.00002 0.00008 0.00008 0.00002 0.00000 116 4XZ 0.00005 -0.00005 -0.00014 0.00004 0.00038 117 4YZ -0.00008 0.00019 0.00027 0.00018 0.00006 118 14 H 1S 0.00013 -0.00008 0.00000 0.00035 0.00131 119 2S 0.00006 -0.00013 -0.00028 0.00060 0.00304 120 15 H 1S -0.00031 0.00069 0.00159 0.00023 -0.00150 121 2S -0.00064 0.00071 0.00181 0.00036 -0.00143 122 16 C 1S 0.00081 -0.00156 -0.00079 -0.00073 -0.00027 123 2S -0.00158 0.00302 0.00173 0.00157 0.00069 124 2PX 0.00138 -0.00377 -0.00102 -0.00129 -0.00015 125 2PY 0.00124 -0.00210 -0.00250 -0.00116 0.00024 126 2PZ 0.00397 -0.00733 -0.00402 -0.00607 -0.00075 127 3S -0.00435 0.00350 0.00172 0.00278 0.00357 128 3PX 0.00070 -0.00170 -0.00039 -0.00059 -0.00017 129 3PY -0.00008 -0.00119 -0.00209 -0.00026 -0.00024 130 3PZ 0.00203 -0.00434 -0.00270 -0.00305 -0.00127 131 4XX 0.00007 -0.00013 -0.00006 -0.00013 -0.00012 132 4YY 0.00035 -0.00004 0.00000 -0.00017 -0.00008 133 4ZZ -0.00033 0.00002 -0.00010 0.00024 0.00004 134 4XY 0.00002 0.00015 0.00001 0.00004 -0.00002 135 4XZ -0.00010 0.00019 0.00001 0.00024 -0.00032 136 4YZ 0.00011 0.00019 0.00008 0.00013 -0.00005 137 17 H 1S 0.00033 -0.00156 -0.00015 -0.00073 -0.00083 138 2S 0.00077 -0.00124 -0.00046 -0.00081 -0.00265 139 18 H 1S -0.00014 -0.00072 -0.00062 -0.00133 0.00077 140 2S -0.00013 -0.00169 -0.00141 -0.00151 0.00146 141 19 O 1S -0.00004 0.00000 -0.00015 -0.00004 0.00002 142 2S 0.00004 -0.00011 0.00016 0.00009 0.00007 143 2PX -0.00041 -0.00058 0.00003 -0.00051 -0.00033 144 2PY 0.00024 0.00028 0.00001 -0.00026 -0.00006 145 2PZ 0.00034 0.00066 -0.00025 0.00007 -0.00020 146 3S 0.00028 0.00054 0.00178 0.00022 -0.00067 147 3PX -0.00031 -0.00046 -0.00025 -0.00043 -0.00026 148 3PY 0.00018 0.00004 -0.00020 -0.00024 0.00007 149 3PZ 0.00030 0.00051 -0.00043 0.00015 -0.00008 150 4XX -0.00002 -0.00001 -0.00007 -0.00002 0.00004 151 4YY -0.00002 -0.00004 -0.00007 0.00000 0.00003 152 4ZZ -0.00002 -0.00003 -0.00009 0.00001 0.00008 153 4XY 0.00003 0.00003 0.00002 0.00002 0.00001 154 4XZ 0.00000 0.00000 0.00001 0.00001 0.00001 155 4YZ 0.00002 0.00000 0.00006 0.00000 -0.00005 156 20 O 1S -0.00006 -0.00013 0.00001 -0.00007 0.00018 157 2S 0.00022 0.00056 0.00003 0.00008 -0.00030 158 2PX -0.00167 -0.00254 -0.00169 -0.00035 0.00253 159 2PY 0.00014 0.00020 -0.00006 -0.00047 0.00051 160 2PZ 0.00100 0.00209 0.00139 0.00009 -0.00235 161 3S 0.00019 0.00009 -0.00011 0.00016 -0.00123 162 3PX -0.00128 -0.00180 -0.00141 -0.00017 0.00239 163 3PY 0.00012 0.00005 -0.00014 -0.00034 0.00031 164 3PZ 0.00108 0.00199 0.00138 0.00012 -0.00209 165 4XX -0.00005 -0.00002 -0.00009 0.00000 0.00014 166 4YY 0.00002 0.00003 0.00000 -0.00002 0.00005 167 4ZZ 0.00001 0.00007 0.00009 0.00001 -0.00008 168 4XY -0.00007 -0.00009 -0.00006 0.00000 0.00010 169 4XZ 0.00001 0.00003 0.00001 -0.00002 -0.00002 170 4YZ 0.00000 0.00006 0.00002 0.00001 -0.00002 171 21 C 1S -0.00001 -0.00005 0.00008 0.00009 -0.00010 172 2S -0.00017 0.00000 -0.00016 -0.00011 0.00026 173 2PX 0.00030 0.00020 0.00013 0.00023 -0.00037 174 2PY -0.00004 -0.00020 -0.00006 0.00024 -0.00019 175 2PZ 0.00010 0.00011 0.00029 0.00014 -0.00024 176 3S -0.00031 -0.00026 -0.00027 -0.00021 0.00048 177 3PX -0.00001 0.00012 0.00013 0.00011 -0.00014 178 3PY 0.00003 -0.00003 -0.00009 0.00008 0.00011 179 3PZ 0.00029 0.00067 0.00046 0.00021 -0.00057 180 4XX 0.00009 0.00013 0.00005 0.00004 -0.00009 181 4YY -0.00002 0.00000 -0.00001 -0.00002 -0.00002 182 4ZZ -0.00006 -0.00011 -0.00004 -0.00001 0.00009 183 4XY 0.00004 0.00008 0.00006 -0.00002 -0.00010 184 4XZ 0.00002 0.00001 0.00002 0.00000 -0.00001 185 4YZ -0.00003 -0.00004 -0.00007 -0.00001 0.00012 186 22 H 1S 0.00037 0.00047 0.00021 0.00017 -0.00044 187 2S 0.00070 0.00082 0.00047 0.00027 -0.00086 188 23 H 1S -0.00023 -0.00041 -0.00014 -0.00006 0.00038 189 2S -0.00051 -0.00114 -0.00053 -0.00017 0.00089 16 17 18 19 20 16 2 C 1S 2.05499 17 2S -0.06133 0.32633 18 2PX 0.00315 -0.00484 0.35439 19 2PY 0.00191 0.00376 -0.02302 0.41151 20 2PZ 0.00214 0.00093 0.04001 0.00391 0.38399 21 3S -0.19781 0.29070 0.01225 -0.00351 -0.02807 22 3PX -0.00758 0.01604 0.19637 0.01982 -0.03217 23 3PY -0.00758 -0.00820 -0.00467 0.13002 -0.01758 24 3PZ 0.00298 -0.00462 -0.04853 -0.01429 0.17020 25 4XX -0.01132 -0.01296 -0.00889 0.00494 -0.00137 26 4YY -0.01838 0.00158 0.00429 -0.02195 -0.00252 27 4ZZ -0.01398 -0.00730 0.00781 0.01079 0.00470 28 4XY 0.00162 -0.00345 0.00761 0.00005 0.00415 29 4XZ -0.00249 0.00560 -0.00453 0.00528 -0.00116 30 4YZ -0.00081 0.00153 0.00335 -0.00229 0.01081 31 3 C 1S -0.00468 0.00678 0.00443 0.01024 -0.00218 32 2S 0.00678 -0.01943 -0.01493 -0.02846 0.00306 33 2PX 0.00444 -0.01494 -0.09410 -0.02688 0.03865 34 2PY -0.01024 0.02846 0.02687 0.03618 -0.01453 35 2PZ -0.00218 0.00306 0.03865 0.01452 -0.06998 36 3S 0.02825 -0.03182 0.02299 -0.03182 0.02406 37 3PX 0.00346 -0.01217 -0.08552 -0.02906 0.03407 38 3PY -0.01062 0.00751 -0.01954 -0.01165 -0.01762 39 3PZ -0.00234 0.00645 0.04464 0.01710 -0.05610 40 4XX -0.00045 -0.00045 0.00092 -0.00052 -0.00105 41 4YY -0.00084 0.00068 0.00196 0.00122 -0.00053 42 4ZZ -0.00046 0.00014 -0.00232 -0.00074 0.00066 43 4XY 0.00044 -0.00070 0.00076 -0.00097 0.00146 44 4XZ 0.00005 0.00038 0.00001 0.00024 0.00002 45 4YZ -0.00001 0.00004 0.00161 0.00042 0.00128 46 4 C 1S -0.00340 0.00823 -0.00832 0.01167 -0.00446 47 2S 0.00831 -0.01879 0.02655 -0.02675 0.01369 48 2PX 0.00083 -0.00174 -0.00638 -0.00246 0.02038 49 2PY -0.01224 0.03290 -0.03169 0.03374 -0.01505 50 2PZ 0.00587 -0.01501 0.02711 -0.00710 -0.00551 51 3S -0.00303 -0.01977 -0.05034 -0.09132 -0.01050 52 3PX -0.00672 0.00622 -0.04990 -0.00085 0.00961 53 3PY -0.00510 0.01885 0.02123 0.05079 -0.00766 54 3PZ -0.00511 -0.00130 -0.00966 0.00106 -0.02947 55 4XX 0.00018 -0.00040 -0.00314 -0.00096 0.00187 56 4YY -0.00096 0.00214 -0.00147 0.00421 -0.00324 57 4ZZ -0.00025 0.00080 0.00075 0.00076 -0.00147 58 4XY 0.00180 -0.00376 -0.00179 -0.00591 0.00819 59 4XZ -0.00009 0.00016 -0.00173 -0.00001 -0.00049 60 4YZ 0.00116 -0.00224 0.01077 -0.00219 -0.00079 61 5 H 1S 0.01338 -0.02791 0.03271 -0.00421 0.03215 62 2S 0.01887 -0.03229 0.07741 0.00143 0.06794 63 6 H 1S -0.00753 0.01707 -0.03031 0.01510 -0.01497 64 2S -0.01234 0.02410 -0.06563 0.03044 -0.02984 65 7 C 1S -0.00195 0.00260 -0.00844 -0.00428 0.00245 66 2S 0.00085 -0.01172 0.01025 0.00287 -0.00673 67 2PX 0.00438 -0.00254 -0.10007 -0.03474 0.05651 68 2PY -0.00057 0.00518 -0.02519 -0.01767 0.00962 69 2PZ -0.00771 0.01090 0.08812 0.02312 -0.05947 70 3S 0.01939 -0.00898 0.03369 0.03756 0.01772 71 3PX -0.00116 0.00241 -0.06898 -0.02648 0.05827 72 3PY 0.00042 0.00593 -0.01876 0.00967 0.01997 73 3PZ 0.00289 0.00279 0.07191 0.01844 -0.02544 74 4XX -0.00166 0.00291 0.00639 0.00236 -0.00506 75 4YY -0.00015 -0.00072 -0.00200 -0.00233 0.00114 76 4ZZ 0.00005 -0.00093 -0.00300 -0.00031 0.00308 77 4XY -0.00065 0.00175 0.00232 -0.00081 -0.00135 78 4XZ 0.00087 -0.00215 -0.00444 -0.00155 0.00101 79 4YZ 0.00069 -0.00189 -0.00161 0.00050 0.00103 80 8 H 1S 0.00600 -0.01492 -0.02504 -0.00206 0.02148 81 2S 0.00674 -0.01323 -0.02736 -0.00706 0.02822 82 9 C 1S -0.00096 0.00324 0.00345 0.00441 -0.00066 83 2S 0.00309 -0.00397 -0.00801 -0.00651 0.00422 84 2PX -0.00602 0.01970 0.00550 0.00668 -0.00167 85 2PY -0.00166 0.00257 0.02186 0.01611 -0.01217 86 2PZ 0.00543 -0.01608 -0.01141 -0.00646 0.00573 87 3S -0.00390 -0.01547 -0.01235 -0.04106 -0.01991 88 3PX -0.00525 0.01582 0.01447 0.00809 -0.01702 89 3PY 0.00344 -0.00096 0.00298 0.01500 0.01066 90 3PZ 0.00095 -0.01385 -0.02188 -0.00945 -0.00461 91 4XX -0.00015 0.00009 -0.00100 0.00029 0.00082 92 4YY 0.00008 -0.00002 0.00029 -0.00010 -0.00048 93 4ZZ -0.00011 0.00080 0.00016 0.00085 0.00001 94 4XY -0.00037 0.00017 0.00560 0.00230 -0.00325 95 4XZ -0.00016 0.00052 0.00162 0.00076 -0.00149 96 4YZ 0.00043 -0.00030 -0.00505 -0.00154 0.00330 97 10 H 1S -0.00217 0.00570 0.01886 0.00820 -0.01269 98 2S -0.00428 0.00822 0.02244 0.01240 -0.02171 99 11 H 1S -0.00252 0.00795 0.01088 0.00924 -0.00291 100 2S -0.00361 0.01394 0.03432 0.02541 -0.00578 101 12 H 1S -0.05969 0.11295 0.02942 -0.26416 -0.02262 102 2S -0.01311 0.02597 0.00928 -0.24494 -0.02196 103 13 C 1S -0.00202 0.00420 0.00310 0.00914 0.00489 104 2S 0.00459 -0.00918 -0.00432 -0.01813 -0.01663 105 2PX -0.00180 0.00337 0.00565 0.00361 0.00159 106 2PY -0.01024 0.02612 0.00236 0.03529 0.03068 107 2PZ -0.00336 0.01374 0.00368 0.00754 0.02387 108 3S -0.00082 -0.01381 -0.04768 -0.07650 0.00219 109 3PX 0.00044 0.00408 0.00897 0.00860 -0.00185 110 3PY -0.00685 0.01928 0.00922 0.05188 0.01857 111 3PZ 0.00016 0.00716 0.01325 0.00332 0.01589 112 4XX -0.00043 0.00105 0.00160 0.00085 -0.00003 113 4YY -0.00057 0.00088 0.00257 0.00192 0.00053 114 4ZZ 0.00018 -0.00091 -0.00295 -0.00150 0.00092 115 4XY -0.00034 0.00060 -0.00054 0.00070 0.00295 116 4XZ -0.00007 0.00012 0.00227 0.00068 -0.00232 117 4YZ -0.00151 0.00341 0.00257 0.00454 0.00723 118 14 H 1S -0.00421 0.01109 0.01223 0.01109 0.01091 119 2S -0.00628 0.01442 0.02776 0.02015 0.01333 120 15 H 1S -0.00194 0.00810 -0.00892 0.00400 0.02445 121 2S -0.00257 0.00829 -0.01196 0.01248 0.03388 122 16 C 1S 0.01252 -0.02297 -0.02143 -0.02956 -0.05184 123 2S -0.02336 0.03914 0.04299 0.05548 0.10796 124 2PX 0.01708 -0.03373 0.00050 -0.02749 -0.08299 125 2PY 0.02350 -0.04868 -0.02058 -0.03157 -0.11041 126 2PZ 0.06431 -0.13740 -0.10107 -0.12208 -0.23452 127 3S 0.00258 0.02396 0.09359 0.11182 0.08683 128 3PX 0.00270 -0.01328 -0.00003 -0.01603 -0.03734 129 3PY 0.00571 -0.01148 -0.01359 0.00260 -0.05339 130 3PZ 0.01309 -0.04402 -0.04350 -0.05775 -0.11715 131 4XX 0.00197 -0.00450 -0.00736 -0.00167 -0.00375 132 4YY 0.00081 -0.00222 -0.00072 -0.00983 -0.00224 133 4ZZ -0.00456 0.00848 0.00573 0.00739 0.00103 134 4XY -0.00115 0.00204 -0.00143 -0.00103 0.00361 135 4XZ -0.00264 0.00524 -0.00785 0.00344 0.00571 136 4YZ -0.00410 0.00767 0.00393 -0.00341 0.00869 137 17 H 1S 0.00809 -0.01963 -0.02500 -0.00184 -0.02345 138 2S 0.01421 -0.02688 -0.08199 -0.01218 -0.02899 139 18 H 1S 0.00810 -0.02346 -0.00301 -0.00515 -0.02613 140 2S 0.01255 -0.02988 0.00775 -0.01032 -0.05902 141 19 O 1S -0.00022 -0.00083 -0.00029 -0.00057 -0.00038 142 2S -0.00032 0.00189 0.00260 0.00159 -0.00241 143 2PX 0.00196 -0.01053 -0.00511 -0.00636 0.00385 144 2PY 0.00012 -0.00069 -0.00506 -0.00592 0.00207 145 2PZ -0.00038 0.00618 -0.01086 -0.00506 0.00367 146 3S 0.00417 0.00260 -0.00468 0.00354 0.01629 147 3PX 0.00087 -0.00950 -0.00800 -0.00668 0.00037 148 3PY -0.00084 -0.00063 -0.00068 -0.00534 -0.00212 149 3PZ -0.00100 0.00695 -0.00653 -0.00313 0.00013 150 4XX 0.00013 -0.00070 -0.00054 -0.00032 -0.00035 151 4YY -0.00035 0.00001 0.00039 0.00001 -0.00100 152 4ZZ -0.00059 0.00049 0.00161 0.00047 -0.00143 153 4XY 0.00006 0.00032 -0.00006 -0.00005 0.00023 154 4XZ -0.00001 0.00012 0.00024 0.00009 -0.00015 155 4YZ 0.00000 -0.00005 -0.00046 -0.00022 0.00048 156 20 O 1S -0.00006 0.00124 0.00404 0.00016 0.00063 157 2S 0.00144 -0.00357 -0.00922 -0.00011 0.00160 158 2PX -0.00871 0.01382 0.06018 0.01144 -0.01992 159 2PY -0.00185 0.00158 0.00860 -0.00100 -0.00434 160 2PZ 0.00815 -0.00917 -0.05232 -0.01312 0.02773 161 3S -0.00560 -0.00092 -0.01762 -0.00057 -0.01791 162 3PX -0.00393 0.01001 0.05169 0.01067 -0.01445 163 3PY -0.00167 0.00082 0.00514 -0.00137 -0.00722 164 3PZ 0.00725 -0.00761 -0.04912 -0.01409 0.03125 165 4XX 0.00024 -0.00022 0.00249 0.00102 -0.00083 166 4YY 0.00041 0.00028 0.00014 -0.00053 0.00077 167 4ZZ 0.00077 -0.00013 -0.00221 -0.00025 0.00242 168 4XY -0.00030 0.00069 0.00263 0.00048 -0.00036 169 4XZ 0.00009 -0.00043 -0.00078 -0.00004 0.00006 170 4YZ 0.00035 -0.00059 -0.00104 0.00015 0.00079 171 21 C 1S 0.00031 0.00016 -0.00230 -0.00028 0.00028 172 2S -0.00014 0.00012 0.00528 0.00125 -0.00036 173 2PX 0.00106 -0.00104 -0.00789 -0.00129 0.00106 174 2PY 0.00029 -0.00035 -0.00362 0.00069 -0.00186 175 2PZ -0.00089 0.00172 -0.00117 -0.00103 0.00274 176 3S -0.00167 -0.00067 0.01412 0.00313 -0.00049 177 3PX 0.00070 0.00067 -0.00054 0.00011 0.00161 178 3PY -0.00010 0.00080 0.00120 -0.00034 -0.00116 179 3PZ -0.00012 0.00145 -0.01063 -0.00170 0.00866 180 4XX 0.00047 -0.00028 -0.00260 -0.00032 0.00062 181 4YY 0.00012 -0.00014 -0.00035 -0.00024 0.00036 182 4ZZ -0.00034 0.00032 0.00261 0.00051 -0.00089 183 4XY 0.00036 -0.00075 -0.00234 -0.00068 0.00100 184 4XZ -0.00011 0.00015 0.00004 -0.00017 -0.00005 185 4YZ -0.00050 0.00078 0.00242 0.00047 -0.00097 186 22 H 1S 0.00142 -0.00087 -0.01077 -0.00153 0.00282 187 2S 0.00191 -0.00083 -0.02156 -0.00370 0.00565 188 23 H 1S -0.00145 0.00102 0.00985 0.00186 -0.00338 189 2S -0.00191 0.00051 0.01930 0.00327 -0.01360 21 22 23 24 25 21 3S 0.30063 22 3PX 0.02129 0.12487 23 3PY 0.00563 0.00624 0.05321 24 3PZ -0.02581 -0.05271 -0.01514 0.09659 25 4XX -0.01129 -0.00518 0.00167 0.00075 0.00149 26 4YY 0.00386 0.00114 -0.00652 -0.00038 -0.00052 27 4ZZ -0.00678 0.00449 0.00330 -0.00006 0.00007 28 4XY -0.00321 0.00319 -0.00011 0.00028 0.00000 29 4XZ 0.00351 -0.00169 0.00145 0.00063 -0.00001 30 4YZ 0.00060 0.00006 -0.00162 0.00357 -0.00014 31 3 C 1S 0.02825 0.00346 0.01062 -0.00234 -0.00045 32 2S -0.03182 -0.01217 -0.00751 0.00645 -0.00045 33 2PX 0.02300 -0.08553 0.01955 0.04464 0.00092 34 2PY 0.03183 0.02905 -0.01164 -0.01710 0.00052 35 2PZ 0.02405 0.03407 0.01761 -0.05610 -0.00105 36 3S -0.04410 0.00580 -0.00615 0.01062 0.00048 37 3PX 0.00581 -0.07056 0.00673 0.04022 0.00074 38 3PY 0.00615 -0.00673 -0.01300 -0.00672 0.00022 39 3PZ 0.01062 0.04023 0.00671 -0.04212 -0.00188 40 4XX 0.00048 0.00074 -0.00022 -0.00188 0.00045 41 4YY 0.00050 0.00168 -0.00039 -0.00021 -0.00016 42 4ZZ 0.00055 -0.00204 0.00018 0.00145 -0.00017 43 4XY -0.00203 0.00098 -0.00099 0.00105 -0.00001 44 4XZ -0.00018 -0.00004 -0.00026 -0.00010 -0.00019 45 4YZ -0.00050 0.00116 0.00007 0.00136 -0.00007 46 4 C 1S 0.00597 -0.00436 0.00283 -0.00411 0.00055 47 2S -0.02039 0.01395 -0.01068 0.00852 -0.00122 48 2PX -0.03770 -0.00490 -0.00152 0.03958 -0.00654 49 2PY 0.02415 -0.01849 -0.00564 -0.02545 0.00245 50 2PZ -0.04547 0.03621 -0.01117 -0.01414 0.00490 51 3S -0.00893 -0.03722 -0.02368 0.01302 -0.00039 52 3PX -0.00719 -0.03354 0.00136 0.03089 -0.00408 53 3PY 0.01227 0.01960 0.00590 -0.01855 0.00039 54 3PZ -0.00388 0.00655 -0.00062 -0.02248 0.00387 55 4XX 0.00001 -0.00305 0.00037 0.00162 0.00008 56 4YY 0.00135 0.00079 0.00088 -0.00087 0.00005 57 4ZZ 0.00112 0.00046 -0.00001 -0.00208 -0.00004 58 4XY -0.00563 -0.00236 -0.00276 0.00457 0.00039 59 4XZ 0.00037 -0.00133 0.00020 -0.00042 -0.00001 60 4YZ -0.00433 0.00703 -0.00146 -0.00175 -0.00032 61 5 H 1S -0.05771 0.01770 -0.01040 0.00730 0.00307 62 2S -0.05898 0.03769 -0.01145 0.01283 0.00157 63 6 H 1S 0.04153 -0.02563 0.00659 -0.01358 0.00034 64 2S 0.04889 -0.04372 0.01573 -0.01523 0.00109 65 7 C 1S 0.00479 0.00167 -0.00191 0.00396 -0.00149 66 2S 0.00189 -0.00231 0.00686 -0.00722 0.00264 67 2PX -0.00880 -0.06592 -0.01521 0.05403 -0.00496 68 2PY -0.00295 -0.01541 -0.00271 0.01962 -0.00346 69 2PZ 0.03434 0.06243 0.01960 -0.05024 0.00291 70 3S 0.00633 0.00809 0.01663 -0.00659 0.00472 71 3PX -0.01131 -0.04890 -0.01405 0.04815 -0.00307 72 3PY -0.00142 -0.01363 -0.00006 0.01788 -0.00193 73 3PZ 0.01276 0.04702 0.01041 -0.03220 0.00247 74 4XX 0.00712 0.00462 0.00312 -0.00457 -0.00044 75 4YY -0.00221 -0.00123 -0.00109 0.00142 0.00004 76 4ZZ -0.00431 -0.00194 -0.00251 0.00257 0.00018 77 4XY -0.00026 0.00166 -0.00187 -0.00108 -0.00038 78 4XZ -0.00174 -0.00304 -0.00075 0.00144 0.00023 79 4YZ 0.00001 -0.00253 0.00115 -0.00021 0.00043 80 8 H 1S -0.01940 -0.02450 -0.00643 0.01187 0.00237 81 2S -0.02511 -0.02492 -0.01126 0.01827 0.00128 82 9 C 1S -0.00040 0.00317 -0.00096 -0.00133 -0.00050 83 2S -0.00631 -0.00581 -0.00158 0.00434 0.00121 84 2PX -0.01557 0.01646 -0.02125 -0.00020 -0.00642 85 2PY 0.00887 0.01834 0.00077 -0.01981 0.00219 86 2PZ 0.00404 -0.02242 0.01484 -0.00081 0.00551 87 3S -0.00131 -0.00672 -0.00009 -0.00727 0.00314 88 3PX -0.00104 0.01960 -0.01035 -0.00998 -0.00457 89 3PY 0.00791 -0.00145 0.00611 -0.00096 0.00247 90 3PZ 0.00824 -0.02260 0.01130 -0.00260 0.00448 91 4XX 0.00048 -0.00095 0.00073 0.00042 0.00002 92 4YY 0.00091 0.00000 0.00033 -0.00013 0.00001 93 4ZZ -0.00076 0.00059 -0.00107 -0.00013 -0.00011 94 4XY 0.00075 0.00377 0.00101 -0.00331 0.00023 95 4XZ -0.00094 0.00169 -0.00101 -0.00148 -0.00002 96 4YZ -0.00172 -0.00388 -0.00112 0.00305 -0.00021 97 10 H 1S 0.00326 0.01990 -0.00386 -0.01165 -0.00039 98 2S 0.00516 0.02251 -0.00369 -0.01651 -0.00119 99 11 H 1S 0.00543 0.01174 -0.00990 -0.00326 -0.00021 100 2S 0.01443 0.02815 -0.00401 -0.00904 -0.00090 101 12 H 1S 0.11235 0.00498 -0.08410 -0.00405 -0.00852 102 2S 0.03320 -0.01110 -0.07232 0.00217 -0.00501 103 13 C 1S 0.00385 0.00368 0.00396 0.00182 0.00030 104 2S -0.00945 -0.00480 -0.00899 -0.00699 -0.00104 105 2PX 0.01291 -0.00201 0.00015 -0.00416 0.00016 106 2PY 0.02808 0.00942 0.01240 0.02231 0.00101 107 2PZ -0.00623 0.01452 -0.02514 0.02494 0.00235 108 3S -0.01019 -0.04237 -0.02365 0.01384 -0.00084 109 3PX 0.00770 0.00407 0.00201 -0.00494 0.00010 110 3PY 0.01837 0.01155 0.01565 0.00894 0.00038 111 3PZ -0.00340 0.01370 -0.01143 0.01345 0.00079 112 4XX 0.00059 0.00185 -0.00079 -0.00002 0.00012 113 4YY 0.00051 0.00138 0.00036 -0.00117 -0.00021 114 4ZZ -0.00049 -0.00227 0.00067 0.00161 0.00010 115 4XY 0.00113 -0.00075 0.00018 0.00084 -0.00020 116 4XZ -0.00028 0.00192 0.00021 -0.00237 -0.00014 117 4YZ 0.00211 0.00124 0.00039 0.00342 -0.00004 118 14 H 1S 0.01101 0.00908 -0.00455 0.00278 -0.00024 119 2S 0.01060 0.02205 -0.00342 -0.00199 -0.00114 120 15 H 1S -0.00359 -0.00075 -0.00943 0.02498 0.00137 121 2S 0.00099 -0.00617 -0.00177 0.02867 0.00250 122 16 C 1S -0.00158 -0.00447 -0.00708 -0.00574 0.00165 123 2S 0.01520 0.01064 0.01664 0.02430 -0.00383 124 2PX -0.03857 0.00011 -0.00297 -0.01549 0.00730 125 2PY -0.03620 -0.00744 -0.01298 -0.05084 0.00065 126 2PZ -0.11064 -0.03885 -0.01884 -0.09077 0.00545 127 3S 0.00025 0.04851 0.02853 -0.00063 -0.00365 128 3PX -0.01153 -0.00164 0.00036 -0.00754 0.00317 129 3PY -0.00988 -0.00133 -0.00475 -0.02377 0.00081 130 3PZ -0.02319 -0.01622 -0.00275 -0.04787 0.00129 131 4XX -0.00464 -0.00411 0.00008 0.00009 0.00055 132 4YY -0.00177 -0.00125 -0.00342 -0.00014 -0.00011 133 4ZZ 0.00861 0.00455 0.00229 -0.00148 -0.00043 134 4XY 0.00249 -0.00119 -0.00060 0.00105 -0.00026 135 4XZ 0.00331 -0.00505 0.00034 0.00512 0.00024 136 4YZ 0.00613 0.00155 -0.00276 0.00415 -0.00030 137 17 H 1S -0.03206 -0.01668 0.00582 0.00220 0.00458 138 2S -0.04475 -0.04620 -0.00375 0.01692 0.00610 139 18 H 1S -0.01620 0.00408 0.00731 -0.02954 -0.00244 140 2S -0.01438 0.01446 0.00677 -0.04306 -0.00103 141 19 O 1S 0.00478 0.00034 0.00292 -0.00037 0.00005 142 2S -0.01174 0.00062 -0.00710 -0.00261 0.00009 143 2PX 0.01340 -0.00598 0.01719 0.00465 0.00284 144 2PY 0.01504 -0.01029 0.00351 0.00627 -0.00057 145 2PZ -0.00940 -0.00676 -0.01291 0.01134 -0.00300 146 3S -0.02205 -0.00577 -0.01075 0.01418 -0.00127 147 3PX 0.00990 -0.00764 0.01269 0.00164 0.00285 148 3PY 0.01203 -0.00555 0.00296 0.00118 -0.00037 149 3PZ -0.00810 -0.00205 -0.01200 0.00637 -0.00270 150 4XX -0.00027 -0.00061 0.00014 -0.00022 0.00027 151 4YY -0.00009 0.00059 -0.00005 -0.00109 0.00006 152 4ZZ 0.00112 0.00155 0.00034 -0.00116 -0.00011 153 4XY -0.00078 -0.00003 -0.00066 0.00012 -0.00012 154 4XZ -0.00042 0.00039 -0.00024 -0.00009 -0.00002 155 4YZ -0.00012 -0.00021 0.00012 0.00030 -0.00002 156 20 O 1S -0.00072 -0.00230 -0.00275 -0.00410 0.00035 157 2S 0.00713 0.00370 0.00818 0.00912 -0.00046 158 2PX 0.06015 0.03304 0.03526 -0.03603 -0.00294 159 2PY 0.03805 -0.01208 0.00553 -0.01762 -0.00032 160 2PZ -0.09379 -0.02383 -0.05511 0.04421 0.00201 161 3S 0.00111 0.00863 0.00729 0.00833 -0.00246 162 3PX 0.04693 0.02864 0.02790 -0.02875 -0.00148 163 3PY 0.02465 -0.00709 0.00345 -0.01326 -0.00033 164 3PZ -0.06965 -0.02554 -0.04139 0.04032 0.00128 165 4XX -0.00102 0.00166 -0.00027 -0.00089 0.00033 166 4YY 0.00234 -0.00115 0.00011 -0.00071 -0.00001 167 4ZZ 0.00016 -0.00189 0.00023 0.00145 -0.00001 168 4XY 0.00189 0.00172 0.00110 -0.00119 -0.00010 169 4XZ 0.00061 -0.00060 0.00050 0.00008 -0.00002 170 4YZ -0.00343 -0.00027 -0.00176 0.00116 0.00021 171 21 C 1S -0.00427 -0.00077 -0.00191 0.00078 0.00004 172 2S 0.00569 0.00092 0.00097 -0.00391 0.00020 173 2PX -0.01577 -0.00103 -0.00453 0.00865 0.00021 174 2PY -0.00790 0.00267 0.00141 0.00228 0.00035 175 2PZ 0.01037 -0.00060 0.00641 0.00421 -0.00101 176 3S 0.00771 0.00509 0.00322 -0.00671 0.00069 177 3PX -0.00049 0.00104 0.00155 0.00251 -0.00030 178 3PY 0.00407 0.00170 0.00206 -0.00055 -0.00023 179 3PZ -0.00685 -0.00525 -0.00533 0.00993 -0.00113 180 4XX -0.00398 -0.00129 -0.00246 0.00156 0.00006 181 4YY -0.00117 0.00005 -0.00051 0.00071 -0.00003 182 4ZZ 0.00503 0.00109 0.00301 -0.00210 -0.00004 183 4XY -0.00072 -0.00172 -0.00061 0.00133 0.00015 184 4XZ 0.00050 -0.00014 -0.00009 -0.00040 -0.00006 185 4YZ 0.00382 0.00104 0.00135 -0.00158 -0.00024 186 22 H 1S -0.01834 -0.00436 -0.01006 0.00827 0.00012 187 2S -0.02970 -0.00958 -0.01785 0.01473 -0.00027 188 23 H 1S 0.02159 0.00373 0.01273 -0.00671 -0.00017 189 2S 0.03437 0.00893 0.02261 -0.01664 0.00052 26 27 28 29 30 26 4YY 0.00186 27 4ZZ -0.00073 0.00145 28 4XY -0.00013 0.00035 0.00042 29 4XZ -0.00039 0.00006 -0.00009 0.00069 30 4YZ 0.00011 0.00004 0.00027 -0.00008 0.00065 31 3 C 1S -0.00084 -0.00046 -0.00044 0.00005 0.00001 32 2S 0.00068 0.00014 0.00070 0.00038 -0.00004 33 2PX 0.00196 -0.00232 -0.00076 0.00001 -0.00161 34 2PY -0.00122 0.00074 -0.00097 -0.00024 0.00042 35 2PZ -0.00053 0.00066 -0.00146 0.00002 -0.00128 36 3S 0.00050 0.00055 0.00203 -0.00018 0.00050 37 3PX 0.00168 -0.00204 -0.00098 -0.00004 -0.00116 38 3PY 0.00039 -0.00018 -0.00099 0.00026 0.00007 39 3PZ -0.00021 0.00145 -0.00105 -0.00009 -0.00136 40 4XX -0.00016 -0.00017 0.00001 -0.00019 0.00007 41 4YY 0.00037 -0.00008 -0.00015 -0.00005 0.00004 42 4ZZ -0.00008 0.00018 0.00005 0.00012 -0.00014 43 4XY 0.00015 -0.00005 -0.00013 -0.00004 -0.00005 44 4XZ -0.00005 0.00012 0.00004 0.00005 0.00000 45 4YZ -0.00004 0.00014 -0.00005 0.00000 -0.00025 46 4 C 1S -0.00184 0.00071 0.00099 0.00063 0.00075 47 2S 0.00439 -0.00116 -0.00185 -0.00122 -0.00145 48 2PX 0.00163 0.00388 0.00106 0.00247 -0.00231 49 2PY -0.00978 0.00241 0.00569 0.00138 0.00452 50 2PZ 0.00043 -0.00350 -0.00147 -0.00179 0.00111 51 3S 0.00672 -0.00419 -0.00341 -0.00159 -0.00237 52 3PX 0.00057 0.00209 -0.00024 0.00231 -0.00190 53 3PY -0.00498 0.00247 0.00201 0.00038 0.00139 54 3PZ -0.00061 -0.00267 -0.00151 -0.00107 0.00022 55 4XX -0.00015 0.00001 0.00021 0.00001 0.00008 56 4YY -0.00003 -0.00001 -0.00031 0.00021 -0.00023 57 4ZZ -0.00027 0.00015 0.00018 0.00003 0.00018 58 4XY 0.00013 -0.00015 0.00009 -0.00008 0.00029 59 4XZ -0.00009 -0.00001 0.00005 0.00004 0.00004 60 4YZ 0.00012 0.00047 0.00023 -0.00001 0.00003 61 5 H 1S -0.00534 0.00632 0.00350 0.00387 0.00211 62 2S -0.00515 0.00695 0.00520 0.00176 0.00393 63 6 H 1S -0.00257 0.00002 0.00085 0.00030 0.00058 64 2S -0.00387 -0.00050 0.00037 0.00117 0.00017 65 7 C 1S 0.00012 -0.00031 -0.00016 0.00082 0.00007 66 2S -0.00134 -0.00051 0.00064 -0.00233 -0.00042 67 2PX 0.00229 0.00005 -0.00256 0.00541 0.00117 68 2PY 0.00230 -0.00012 0.00041 0.00262 -0.00042 69 2PZ -0.00079 -0.00138 0.00185 -0.00200 -0.00099 70 3S -0.00364 -0.00023 0.00142 -0.00285 0.00038 71 3PX 0.00184 -0.00015 -0.00135 0.00369 0.00132 72 3PY -0.00001 0.00089 0.00003 0.00203 0.00012 73 3PZ -0.00113 -0.00026 0.00168 -0.00204 0.00000 74 4XX 0.00003 0.00011 -0.00002 0.00022 -0.00008 75 4YY 0.00015 -0.00007 0.00001 -0.00004 0.00001 76 4ZZ -0.00003 0.00003 -0.00004 -0.00003 0.00010 77 4XY 0.00013 0.00018 -0.00002 0.00006 -0.00001 78 4XZ -0.00003 -0.00010 -0.00009 -0.00003 0.00000 79 4YZ -0.00015 -0.00011 0.00003 -0.00023 -0.00001 80 8 H 1S -0.00130 0.00016 -0.00041 -0.00177 0.00041 81 2S -0.00061 0.00053 -0.00025 -0.00071 0.00067 82 9 C 1S -0.00011 0.00057 -0.00027 0.00026 0.00015 83 2S 0.00040 -0.00090 0.00041 -0.00034 -0.00011 84 2PX 0.00097 0.00319 -0.00142 0.00302 0.00055 85 2PY -0.00126 -0.00002 -0.00056 -0.00109 0.00046 86 2PZ -0.00060 -0.00255 0.00099 -0.00228 -0.00052 87 3S 0.00159 -0.00306 0.00029 -0.00172 -0.00055 88 3PX 0.00070 0.00203 -0.00087 0.00155 0.00013 89 3PY -0.00134 -0.00063 0.00000 -0.00055 0.00041 90 3PZ -0.00045 -0.00256 0.00032 -0.00176 -0.00045 91 4XX -0.00003 -0.00003 -0.00001 -0.00002 -0.00004 92 4YY 0.00000 -0.00004 0.00001 -0.00003 -0.00001 93 4ZZ 0.00000 0.00012 -0.00007 0.00008 0.00007 94 4XY -0.00013 0.00002 0.00010 -0.00023 -0.00004 95 4XZ -0.00001 0.00009 -0.00005 -0.00002 0.00000 96 4YZ 0.00009 0.00009 -0.00009 0.00015 0.00003 97 10 H 1S -0.00023 0.00048 -0.00024 0.00001 0.00028 98 2S -0.00023 0.00102 -0.00025 0.00013 0.00010 99 11 H 1S 0.00086 -0.00008 -0.00059 -0.00022 0.00041 100 2S 0.00150 -0.00030 -0.00078 -0.00062 0.00057 101 12 H 1S 0.01671 -0.00993 -0.00155 -0.00194 0.00169 102 2S 0.01588 -0.00874 -0.00135 -0.00309 0.00104 103 13 C 1S -0.00148 0.00048 -0.00034 0.00008 -0.00110 104 2S 0.00319 -0.00116 0.00074 -0.00025 0.00199 105 2PX -0.00054 0.00019 0.00001 -0.00082 -0.00032 106 2PY -0.00818 0.00393 -0.00173 0.00099 -0.00724 107 2PZ -0.00101 0.00006 -0.00056 -0.00056 -0.00107 108 3S 0.00541 -0.00338 0.00077 -0.00033 0.00250 109 3PX -0.00059 0.00022 0.00018 -0.00058 -0.00018 110 3PY -0.00566 0.00313 -0.00045 0.00110 -0.00317 111 3PZ 0.00002 -0.00023 -0.00014 -0.00060 -0.00055 112 4XX -0.00023 0.00006 -0.00006 -0.00005 -0.00021 113 4YY 0.00009 0.00022 0.00008 0.00008 0.00034 114 4ZZ -0.00009 -0.00005 -0.00001 0.00003 -0.00021 115 4XY -0.00003 0.00017 -0.00002 -0.00028 0.00007 116 4XZ -0.00003 0.00008 -0.00002 0.00001 0.00004 117 4YZ -0.00020 0.00002 0.00012 0.00009 0.00018 118 14 H 1S -0.00155 0.00123 -0.00019 -0.00082 -0.00098 119 2S -0.00210 0.00239 -0.00041 -0.00093 -0.00075 120 15 H 1S -0.00100 -0.00013 -0.00010 0.00069 -0.00105 121 2S -0.00204 -0.00038 0.00006 0.00099 -0.00117 122 16 C 1S 0.00168 -0.00512 -0.00133 -0.00200 -0.00340 123 2S -0.00345 0.00885 0.00249 0.00368 0.00664 124 2PX 0.00095 -0.00570 0.00081 0.00911 -0.00319 125 2PY 0.00950 -0.00773 0.00065 -0.00272 0.00438 126 2PZ 0.00364 0.00068 -0.00406 -0.00358 -0.00854 127 3S -0.00684 0.01172 0.00382 0.00373 0.00655 128 3PX 0.00064 -0.00266 0.00044 0.00421 -0.00139 129 3PY 0.00362 -0.00391 -0.00012 -0.00107 0.00182 130 3PZ 0.00256 -0.00033 -0.00239 -0.00117 -0.00426 131 4XX -0.00029 0.00004 -0.00017 0.00026 -0.00039 132 4YY 0.00085 -0.00055 0.00004 -0.00019 0.00020 133 4ZZ -0.00039 0.00029 -0.00001 -0.00011 -0.00009 134 4XY 0.00005 0.00009 -0.00006 -0.00038 0.00013 135 4XZ -0.00016 -0.00052 -0.00012 0.00062 0.00011 136 4YZ 0.00031 -0.00033 0.00008 0.00002 0.00031 137 17 H 1S -0.00287 0.00116 -0.00001 0.00707 -0.00220 138 2S -0.00199 -0.00220 -0.00147 0.00575 -0.00328 139 18 H 1S -0.00242 0.00811 -0.00106 -0.00401 -0.00144 140 2S -0.00166 0.00535 -0.00102 -0.00503 -0.00280 141 19 O 1S -0.00013 -0.00024 0.00001 -0.00001 -0.00001 142 2S 0.00025 0.00047 -0.00007 -0.00013 -0.00003 143 2PX -0.00074 -0.00252 0.00087 -0.00149 -0.00036 144 2PY 0.00051 -0.00016 0.00024 0.00050 0.00001 145 2PZ 0.00126 0.00186 -0.00054 0.00179 0.00037 146 3S 0.00029 0.00151 0.00019 0.00050 0.00001 147 3PX -0.00057 -0.00228 0.00059 -0.00134 -0.00031 148 3PY 0.00046 -0.00020 0.00018 0.00030 -0.00001 149 3PZ 0.00102 0.00155 -0.00056 0.00155 0.00033 150 4XX -0.00002 -0.00012 0.00002 -0.00009 0.00000 151 4YY -0.00002 -0.00004 -0.00003 -0.00004 -0.00001 152 4ZZ -0.00001 0.00003 -0.00002 0.00003 0.00001 153 4XY 0.00005 0.00008 -0.00001 0.00007 0.00001 154 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 155 4YZ 0.00000 -0.00004 0.00001 0.00002 -0.00002 156 20 O 1S 0.00017 0.00016 0.00005 -0.00011 0.00000 157 2S -0.00051 -0.00055 -0.00017 0.00025 0.00013 158 2PX 0.00016 0.00088 0.00094 0.00017 -0.00009 159 2PY 0.00000 0.00000 -0.00031 0.00046 -0.00005 160 2PZ 0.00057 0.00045 0.00014 -0.00175 0.00007 161 3S 0.00010 0.00027 -0.00047 0.00071 -0.00070 162 3PX -0.00019 0.00035 0.00083 -0.00011 0.00009 163 3PY 0.00005 0.00008 -0.00030 0.00019 -0.00017 164 3PZ 0.00055 0.00015 -0.00014 -0.00076 0.00036 165 4XX -0.00011 -0.00007 0.00008 -0.00020 0.00001 166 4YY 0.00002 -0.00005 -0.00002 0.00001 0.00004 167 4ZZ -0.00003 -0.00002 -0.00004 0.00007 0.00006 168 4XY -0.00001 0.00005 0.00003 -0.00002 0.00002 169 4XZ -0.00003 0.00000 -0.00003 -0.00005 0.00000 170 4YZ -0.00004 0.00000 0.00003 -0.00017 0.00002 171 21 C 1S 0.00013 0.00003 -0.00003 0.00016 -0.00007 172 2S -0.00018 0.00009 -0.00003 -0.00059 0.00011 173 2PX 0.00006 -0.00010 0.00012 0.00040 -0.00005 174 2PY -0.00002 -0.00026 -0.00017 0.00029 -0.00002 175 2PZ 0.00037 0.00014 -0.00013 0.00018 0.00016 176 3S -0.00020 -0.00002 0.00016 -0.00113 0.00013 177 3PX -0.00012 0.00010 0.00009 0.00002 -0.00009 178 3PY 0.00008 -0.00009 -0.00006 0.00014 0.00004 179 3PZ 0.00041 0.00050 -0.00026 0.00024 0.00028 180 4XX 0.00002 0.00004 -0.00004 0.00007 0.00002 181 4YY 0.00002 0.00002 0.00003 -0.00003 0.00000 182 4ZZ -0.00004 -0.00008 0.00001 0.00000 -0.00001 183 4XY -0.00002 -0.00010 0.00001 -0.00004 -0.00001 184 4XZ 0.00002 0.00001 -0.00002 0.00002 0.00000 185 4YZ 0.00002 0.00009 0.00000 0.00009 0.00001 186 22 H 1S 0.00009 0.00020 -0.00012 0.00031 0.00004 187 2S 0.00042 0.00041 -0.00035 0.00087 0.00012 188 23 H 1S -0.00012 -0.00023 0.00000 -0.00017 -0.00002 189 2S -0.00042 -0.00084 0.00028 -0.00005 -0.00029 31 32 33 34 35 31 3 C 1S 2.05499 32 2S -0.06133 0.32633 33 2PX 0.00315 -0.00483 0.35439 34 2PY -0.00191 -0.00376 0.02302 0.41151 35 2PZ 0.00214 0.00093 0.04001 -0.00391 0.38399 36 3S -0.19780 0.29069 0.01223 0.00350 -0.02807 37 3PX -0.00758 0.01604 0.19637 -0.01982 -0.03217 38 3PY 0.00758 0.00820 0.00468 0.13002 0.01758 39 3PZ 0.00297 -0.00462 -0.04854 0.01430 0.17020 40 4XX -0.01132 -0.01296 -0.00888 -0.00494 -0.00137 41 4YY -0.01838 0.00158 0.00429 0.02195 -0.00253 42 4ZZ -0.01398 -0.00730 0.00781 -0.01079 0.00470 43 4XY -0.00161 0.00345 -0.00762 0.00004 -0.00415 44 4XZ -0.00249 0.00560 -0.00453 -0.00528 -0.00115 45 4YZ 0.00081 -0.00153 -0.00335 -0.00230 -0.01081 46 4 C 1S 0.01788 -0.03384 0.05514 0.03906 0.04364 47 2S -0.03602 0.06176 -0.11749 -0.07547 -0.08980 48 2PX -0.05991 0.12166 0.00708 -0.13787 -0.21173 49 2PY -0.03621 0.07536 -0.13526 -0.05076 -0.08012 50 2PZ -0.04300 0.08347 -0.24258 -0.06404 -0.01510 51 3S 0.01167 0.01682 -0.04580 -0.10482 -0.05015 52 3PX -0.00739 0.03363 0.07528 -0.06145 -0.08999 53 3PY -0.00605 0.00950 -0.09236 0.00967 -0.03205 54 3PZ 0.00475 0.00613 -0.09987 -0.00562 0.03879 55 4XX -0.00160 0.00278 0.00836 -0.00424 -0.00521 56 4YY 0.00118 -0.00344 0.00219 0.01331 0.00246 57 4ZZ -0.00024 0.00008 -0.00219 -0.00189 0.01017 58 4XY -0.00373 0.00671 -0.00235 0.00163 -0.00838 59 4XZ -0.00330 0.00637 -0.00296 -0.00724 0.00074 60 4YZ -0.00332 0.00626 -0.00857 0.00162 -0.00096 61 5 H 1S -0.00753 0.01707 -0.03031 -0.01511 -0.01497 62 2S -0.01234 0.02410 -0.06563 -0.03045 -0.02983 63 6 H 1S 0.01338 -0.02791 0.03271 0.00422 0.03215 64 2S 0.01887 -0.03229 0.07741 -0.00141 0.06793 65 7 C 1S -0.00096 0.00324 0.00345 -0.00441 -0.00066 66 2S 0.00309 -0.00397 -0.00801 0.00650 0.00422 67 2PX -0.00602 0.01970 0.00551 -0.00668 -0.00167 68 2PY 0.00166 -0.00257 -0.02186 0.01611 0.01217 69 2PZ 0.00542 -0.01607 -0.01141 0.00645 0.00572 70 3S -0.00390 -0.01547 -0.01235 0.04105 -0.01992 71 3PX -0.00525 0.01582 0.01447 -0.00810 -0.01701 72 3PY -0.00344 0.00096 -0.00299 0.01500 -0.01066 73 3PZ 0.00095 -0.01385 -0.02189 0.00944 -0.00461 74 4XX -0.00015 0.00009 -0.00100 -0.00028 0.00082 75 4YY 0.00008 -0.00002 0.00030 0.00010 -0.00048 76 4ZZ -0.00011 0.00080 0.00016 -0.00085 0.00001 77 4XY 0.00037 -0.00017 -0.00560 0.00230 0.00325 78 4XZ -0.00016 0.00052 0.00162 -0.00076 -0.00149 79 4YZ -0.00043 0.00030 0.00505 -0.00154 -0.00330 80 8 H 1S -0.00217 0.00569 0.01887 -0.00820 -0.01269 81 2S -0.00428 0.00822 0.02244 -0.01240 -0.02171 82 9 C 1S -0.00195 0.00260 -0.00843 0.00428 0.00244 83 2S 0.00085 -0.01172 0.01025 -0.00287 -0.00673 84 2PX 0.00438 -0.00253 -0.10007 0.03473 0.05651 85 2PY 0.00057 -0.00518 0.02520 -0.01766 -0.00963 86 2PZ -0.00771 0.01090 0.08812 -0.02311 -0.05946 87 3S 0.01939 -0.00897 0.03370 -0.03755 0.01772 88 3PX -0.00116 0.00241 -0.06898 0.02648 0.05827 89 3PY -0.00042 -0.00593 0.01876 0.00967 -0.01998 90 3PZ 0.00289 0.00279 0.07191 -0.01844 -0.02544 91 4XX -0.00166 0.00291 0.00639 -0.00236 -0.00506 92 4YY -0.00015 -0.00072 -0.00200 0.00233 0.00114 93 4ZZ 0.00005 -0.00093 -0.00300 0.00031 0.00308 94 4XY 0.00065 -0.00175 -0.00232 -0.00081 0.00135 95 4XZ 0.00087 -0.00215 -0.00444 0.00155 0.00101 96 4YZ -0.00069 0.00189 0.00161 0.00050 -0.00103 97 10 H 1S 0.00600 -0.01492 -0.02504 0.00207 0.02148 98 2S 0.00674 -0.01323 -0.02735 0.00707 0.02821 99 11 H 1S -0.05969 0.11295 0.02938 0.26416 -0.02266 100 2S -0.01311 0.02597 0.00925 0.24493 -0.02200 101 12 H 1S -0.00252 0.00795 0.01088 -0.00924 -0.00291 102 2S -0.00361 0.01394 0.03433 -0.02541 -0.00578 103 13 C 1S 0.01252 -0.02297 -0.02144 0.02955 -0.05185 104 2S -0.02336 0.03914 0.04301 -0.05546 0.10797 105 2PX 0.01709 -0.03376 0.00048 0.02750 -0.08305 106 2PY -0.02349 0.04866 0.02057 -0.03152 0.11037 107 2PZ 0.06432 -0.13740 -0.10112 0.12203 -0.23453 108 3S 0.00258 0.02396 0.09362 -0.11179 0.08684 109 3PX 0.00271 -0.01329 -0.00004 0.01604 -0.03738 110 3PY -0.00571 0.01147 0.01358 0.00262 0.05337 111 3PZ 0.01309 -0.04403 -0.04353 0.05772 -0.11716 112 4XX 0.00197 -0.00450 -0.00736 0.00166 -0.00375 113 4YY 0.00081 -0.00222 -0.00072 0.00983 -0.00225 114 4ZZ -0.00456 0.00848 0.00574 -0.00738 0.00104 115 4XY 0.00115 -0.00204 0.00143 -0.00103 -0.00361 116 4XZ -0.00264 0.00525 -0.00784 -0.00344 0.00571 117 4YZ 0.00410 -0.00767 -0.00393 -0.00341 -0.00869 118 14 H 1S 0.00809 -0.01963 -0.02500 0.00183 -0.02344 119 2S 0.01421 -0.02689 -0.08201 0.01218 -0.02897 120 15 H 1S 0.00810 -0.02346 -0.00302 0.00514 -0.02614 121 2S 0.01254 -0.02988 0.00774 0.01030 -0.05903 122 16 C 1S -0.00202 0.00420 0.00310 -0.00914 0.00490 123 2S 0.00459 -0.00918 -0.00431 0.01813 -0.01663 124 2PX -0.00180 0.00337 0.00565 -0.00361 0.00160 125 2PY 0.01024 -0.02611 -0.00236 0.03528 -0.03068 126 2PZ -0.00336 0.01375 0.00369 -0.00755 0.02388 127 3S -0.00082 -0.01381 -0.04770 0.07649 0.00218 128 3PX 0.00044 0.00408 0.00897 -0.00859 -0.00185 129 3PY 0.00685 -0.01928 -0.00923 0.05188 -0.01857 130 3PZ 0.00016 0.00716 0.01327 -0.00333 0.01589 131 4XX -0.00043 0.00105 0.00160 -0.00085 -0.00003 132 4YY -0.00057 0.00088 0.00257 -0.00192 0.00052 133 4ZZ 0.00018 -0.00091 -0.00295 0.00150 0.00092 134 4XY 0.00034 -0.00060 0.00054 0.00070 -0.00295 135 4XZ -0.00007 0.00013 0.00227 -0.00068 -0.00232 136 4YZ 0.00151 -0.00341 -0.00257 0.00453 -0.00723 137 17 H 1S -0.00421 0.01109 0.01223 -0.01109 0.01093 138 2S -0.00628 0.01443 0.02775 -0.02016 0.01336 139 18 H 1S -0.00193 0.00810 -0.00892 -0.00399 0.02444 140 2S -0.00257 0.00828 -0.01197 -0.01246 0.03386 141 19 O 1S -0.00006 0.00124 0.00404 -0.00016 0.00063 142 2S 0.00144 -0.00357 -0.00922 0.00011 0.00160 143 2PX -0.00871 0.01381 0.06018 -0.01144 -0.01992 144 2PY 0.00185 -0.00158 -0.00861 -0.00100 0.00435 145 2PZ 0.00815 -0.00917 -0.05232 0.01312 0.02773 146 3S -0.00560 -0.00092 -0.01760 0.00057 -0.01791 147 3PX -0.00393 0.01000 0.05169 -0.01067 -0.01445 148 3PY 0.00167 -0.00082 -0.00515 -0.00137 0.00723 149 3PZ 0.00724 -0.00760 -0.04912 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 0.00003 0.00006 155 4YZ -0.00035 0.00059 0.00104 0.00015 -0.00079 156 20 O 1S -0.00022 -0.00083 -0.00029 0.00057 -0.00038 157 2S -0.00032 0.00189 0.00260 -0.00159 -0.00241 158 2PX 0.00196 -0.01053 -0.00512 0.00636 0.00385 159 2PY -0.00012 0.00069 0.00505 -0.00592 -0.00207 160 2PZ -0.00038 0.00618 -0.01085 0.00505 0.00366 161 3S 0.00417 0.00260 -0.00467 -0.00354 0.01629 162 3PX 0.00087 -0.00950 -0.00800 0.00668 0.00037 163 3PY 0.00084 0.00063 0.00068 -0.00534 0.00212 164 3PZ -0.00100 0.00695 -0.00652 0.00313 0.00013 165 4XX 0.00013 -0.00070 -0.00054 0.00032 -0.00035 166 4YY -0.00035 0.00001 0.00039 -0.00001 -0.00100 167 4ZZ -0.00059 0.00049 0.00161 -0.00047 -0.00143 168 4XY -0.00006 -0.00032 0.00006 -0.00005 -0.00023 169 4XZ -0.00001 0.00012 0.00024 -0.00009 -0.00015 170 4YZ 0.00000 0.00005 0.00046 -0.00022 -0.00048 171 21 C 1S 0.00031 0.00016 -0.00230 0.00028 0.00028 172 2S -0.00014 0.00012 0.00528 -0.00125 -0.00036 173 2PX 0.00106 -0.00104 -0.00789 0.00129 0.00106 174 2PY -0.00029 0.00035 0.00361 0.00069 0.00187 175 2PZ -0.00089 0.00172 -0.00116 0.00103 0.00274 176 3S -0.00167 -0.00067 0.01412 -0.00313 -0.00049 177 3PX 0.00070 0.00067 -0.00054 -0.00011 0.00161 178 3PY 0.00010 -0.00080 -0.00120 -0.00034 0.00116 179 3PZ -0.00012 0.00145 -0.01062 0.00170 0.00866 180 4XX 0.00047 -0.00028 -0.00260 0.00032 0.00062 181 4YY 0.00012 -0.00014 -0.00035 0.00024 0.00036 182 4ZZ -0.00034 0.00032 0.00261 -0.00051 -0.00089 183 4XY -0.00036 0.00075 0.00234 -0.00068 -0.00100 184 4XZ -0.00011 0.00015 0.00004 0.00017 -0.00005 185 4YZ 0.00050 -0.00078 -0.00242 0.00047 0.00097 186 22 H 1S 0.00142 -0.00087 -0.01077 0.00153 0.00282 187 2S 0.00191 -0.00083 -0.02156 0.00370 0.00566 188 23 H 1S -0.00145 0.00102 0.00985 -0.00186 -0.00338 189 2S -0.00191 0.00050 0.01929 -0.00327 -0.01360 36 37 38 39 40 36 3S 0.30060 37 3PX 0.02129 0.12487 38 3PY -0.00563 -0.00624 0.05321 39 3PZ -0.02581 -0.05272 0.01514 0.09658 40 4XX -0.01129 -0.00518 -0.00167 0.00075 0.00149 41 4YY 0.00386 0.00113 0.00652 -0.00038 -0.00052 42 4ZZ -0.00678 0.00449 -0.00330 -0.00006 0.00007 43 4XY 0.00321 -0.00319 -0.00011 -0.00028 0.00000 44 4XZ 0.00351 -0.00169 -0.00145 0.00063 -0.00001 45 4YZ -0.00061 -0.00006 -0.00162 -0.00357 0.00014 46 4 C 1S -0.00917 0.01230 0.00984 0.00436 -0.00196 47 2S 0.03347 -0.03508 -0.02574 -0.01208 0.00317 48 2PX 0.13110 0.04974 -0.05357 -0.09571 -0.01090 49 2PY 0.05002 -0.06232 -0.00541 -0.03267 0.00515 50 2PZ 0.09080 -0.12907 -0.02377 0.02879 0.00700 51 3S -0.02630 0.00785 -0.01881 -0.00661 0.00431 52 3PX 0.02878 0.06573 -0.01760 -0.05088 -0.00751 53 3PY 0.00108 -0.05178 0.00217 0.00023 0.00330 54 3PZ 0.00199 -0.06093 0.00261 0.03337 0.00592 55 4XX 0.00396 0.00568 -0.00159 -0.00484 -0.00025 56 4YY -0.00287 -0.00025 0.00408 0.00198 -0.00020 57 4ZZ -0.00162 -0.00269 0.00056 0.00448 0.00012 58 4XY 0.00854 0.00001 0.00027 -0.00455 -0.00005 59 4XZ 0.00402 -0.00054 -0.00162 0.00042 0.00004 60 4YZ 0.00762 -0.00548 0.00012 0.00162 -0.00034 61 5 H 1S 0.04153 -0.02563 -0.00660 -0.01358 0.00034 62 2S 0.04888 -0.04372 -0.01574 -0.01523 0.00109 63 6 H 1S -0.05772 0.01769 0.01041 0.00730 0.00307 64 2S -0.05898 0.03768 0.01146 0.01283 0.00158 65 7 C 1S -0.00040 0.00317 0.00096 -0.00133 -0.00050 66 2S -0.00631 -0.00580 0.00158 0.00434 0.00121 67 2PX -0.01556 0.01645 0.02124 -0.00020 -0.00642 68 2PY -0.00888 -0.01834 0.00077 0.01980 -0.00218 69 2PZ 0.00403 -0.02240 -0.01483 -0.00082 0.00550 70 3S -0.00131 -0.00671 0.00009 -0.00728 0.00314 71 3PX -0.00104 0.01959 0.01034 -0.00997 -0.00457 72 3PY -0.00791 0.00144 0.00611 0.00096 -0.00247 73 3PZ 0.00824 -0.02259 -0.01129 -0.00260 0.00448 74 4XX 0.00048 -0.00095 -0.00073 0.00042 0.00002 75 4YY 0.00091 0.00000 -0.00033 -0.00013 0.00001 76 4ZZ -0.00076 0.00059 0.00107 -0.00012 -0.00011 77 4XY -0.00075 -0.00377 0.00101 0.00331 -0.00023 78 4XZ -0.00094 0.00169 0.00101 -0.00148 -0.00002 79 4YZ 0.00172 0.00388 -0.00112 -0.00305 0.00021 80 8 H 1S 0.00326 0.01990 0.00385 -0.01165 -0.00039 81 2S 0.00517 0.02251 0.00369 -0.01651 -0.00119 82 9 C 1S 0.00479 0.00166 0.00191 0.00396 -0.00149 83 2S 0.00189 -0.00231 -0.00686 -0.00721 0.00264 84 2PX -0.00879 -0.06593 0.01520 0.05403 -0.00496 85 2PY 0.00297 0.01542 -0.00272 -0.01961 0.00346 86 2PZ 0.03432 0.06243 -0.01958 -0.05024 0.00291 87 3S 0.00633 0.00810 -0.01663 -0.00658 0.00472 88 3PX -0.01131 -0.04891 0.01405 0.04816 -0.00307 89 3PY 0.00142 0.01364 -0.00006 -0.01789 0.00193 90 3PZ 0.01276 0.04703 -0.01040 -0.03220 0.00247 91 4XX 0.00712 0.00462 -0.00312 -0.00457 -0.00044 92 4YY -0.00221 -0.00123 0.00109 0.00142 0.00004 93 4ZZ -0.00431 -0.00194 0.00251 0.00257 0.00018 94 4XY 0.00026 -0.00166 -0.00187 0.00108 0.00038 95 4XZ -0.00174 -0.00304 0.00075 0.00144 0.00023 96 4YZ -0.00001 0.00252 0.00115 0.00021 -0.00043 97 10 H 1S -0.01939 -0.02450 0.00643 0.01187 0.00237 98 2S -0.02510 -0.02492 0.01126 0.01827 0.00128 99 11 H 1S 0.11235 0.00497 0.08410 -0.00407 -0.00852 100 2S 0.03320 -0.01110 0.07232 0.00215 -0.00501 101 12 H 1S 0.00542 0.01175 0.00990 -0.00326 -0.00021 102 2S 0.01443 0.02816 0.00402 -0.00905 -0.00090 103 13 C 1S -0.00158 -0.00447 0.00707 -0.00574 0.00165 104 2S 0.01520 0.01064 -0.01663 0.02430 -0.00383 105 2PX -0.03859 0.00010 0.00297 -0.01551 0.00730 106 2PY 0.03619 0.00743 -0.01297 0.05083 -0.00064 107 2PZ -0.11063 -0.03885 0.01882 -0.09077 0.00544 108 3S 0.00025 0.04852 -0.02853 -0.00064 -0.00365 109 3PX -0.01154 -0.00165 -0.00036 -0.00755 0.00317 110 3PY 0.00988 0.00132 -0.00475 0.02377 -0.00081 111 3PZ -0.02320 -0.01622 0.00274 -0.04787 0.00129 112 4XX -0.00464 -0.00411 -0.00008 0.00010 0.00055 113 4YY -0.00177 -0.00125 0.00342 -0.00014 -0.00011 114 4ZZ 0.00861 0.00456 -0.00229 -0.00148 -0.00043 115 4XY -0.00249 0.00119 -0.00060 -0.00105 0.00026 116 4XZ 0.00331 -0.00505 -0.00034 0.00512 0.00024 117 4YZ -0.00612 -0.00155 -0.00276 -0.00415 0.00030 118 14 H 1S -0.03206 -0.01669 -0.00582 0.00221 0.00458 119 2S -0.04475 -0.04622 0.00375 0.01694 0.00610 120 15 H 1S -0.01620 0.00408 -0.00732 -0.02954 -0.00244 121 2S -0.01437 0.01446 -0.00678 -0.04306 -0.00103 122 16 C 1S 0.00385 0.00368 -0.00396 0.00182 0.00030 123 2S -0.00945 -0.00480 0.00899 -0.00699 -0.00104 124 2PX 0.01294 -0.00201 -0.00016 -0.00415 0.00016 125 2PY -0.02809 -0.00942 0.01240 -0.02231 -0.00101 126 2PZ -0.00622 0.01452 0.02514 0.02493 0.00235 127 3S -0.01020 -0.04237 0.02365 0.01384 -0.00084 128 3PX 0.00772 0.00407 -0.00201 -0.00494 0.00010 129 3PY -0.01837 -0.01155 0.01565 -0.00894 -0.00038 130 3PZ -0.00339 0.01372 0.01143 0.01345 0.00078 131 4XX 0.00059 0.00185 0.00079 -0.00002 0.00012 132 4YY 0.00051 0.00138 -0.00036 -0.00118 -0.00021 133 4ZZ -0.00049 -0.00226 -0.00067 0.00161 0.00010 134 4XY -0.00114 0.00075 0.00018 -0.00084 0.00020 135 4XZ -0.00027 0.00192 -0.00021 -0.00237 -0.00014 136 4YZ -0.00211 -0.00124 0.00038 -0.00342 0.00004 137 17 H 1S 0.01103 0.00908 0.00455 0.00279 -0.00024 138 2S 0.01062 0.02204 0.00341 -0.00197 -0.00114 139 18 H 1S -0.00361 -0.00075 0.00944 0.02497 0.00137 140 2S 0.00097 -0.00617 0.00178 0.02866 0.00250 141 19 O 1S -0.00072 -0.00230 0.00275 -0.00410 0.00035 142 2S 0.00713 0.00371 -0.00817 0.00912 -0.00046 143 2PX 0.06013 0.03304 -0.03525 -0.03603 -0.00293 144 2PY -0.03806 0.01207 0.00554 0.01762 0.00032 145 2PZ -0.09375 -0.02384 0.05511 0.04420 0.00201 146 3S 0.00111 0.00863 -0.00729 0.00832 -0.00246 147 3PX 0.04691 0.02864 -0.02790 -0.02875 -0.00148 148 3PY -0.02465 0.00708 0.00346 0.01326 0.00033 149 3PZ -0.06962 -0.02555 0.04139 0.04031 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 0.00015 -0.00189 -0.00023 0.00145 -0.00001 153 4XY -0.00189 -0.00172 0.00110 0.00119 0.00010 154 4XZ 0.00061 -0.00060 -0.00050 0.00008 -0.00002 155 4YZ 0.00343 0.00027 -0.00176 -0.00116 -0.00021 156 20 O 1S 0.00478 0.00034 -0.00292 -0.00037 0.00005 157 2S -0.01174 0.00062 0.00710 -0.00261 0.00009 158 2PX 0.01339 -0.00598 -0.01718 0.00465 0.00284 159 2PY -0.01503 0.01028 0.00351 -0.00626 0.00057 160 2PZ -0.00939 -0.00676 0.01291 0.01133 -0.00300 161 3S -0.02205 -0.00577 0.01076 0.01417 -0.00127 162 3PX 0.00989 -0.00764 -0.01268 0.00165 0.00285 163 3PY -0.01202 0.00555 0.00296 -0.00118 0.00037 164 3PZ -0.00809 -0.00206 0.01200 0.00636 -0.00270 165 4XX -0.00027 -0.00061 -0.00014 -0.00022 0.00027 166 4YY -0.00009 0.00059 0.00005 -0.00109 0.00006 167 4ZZ 0.00112 0.00155 -0.00034 -0.00116 -0.00011 168 4XY 0.00078 0.00003 -0.00066 -0.00012 0.00012 169 4XZ -0.00042 0.00039 0.00024 -0.00009 -0.00002 170 4YZ 0.00012 0.00021 0.00012 -0.00030 0.00002 171 21 C 1S -0.00427 -0.00077 0.00191 0.00078 0.00004 172 2S 0.00569 0.00092 -0.00097 -0.00391 0.00020 173 2PX -0.01578 -0.00104 0.00453 0.00864 0.00021 174 2PY 0.00790 -0.00267 0.00141 -0.00227 -0.00035 175 2PZ 0.01037 -0.00059 -0.00641 0.00421 -0.00101 176 3S 0.00771 0.00509 -0.00322 -0.00671 0.00069 177 3PX -0.00049 0.00104 -0.00155 0.00251 -0.00030 178 3PY -0.00407 -0.00170 0.00207 0.00056 0.00023 179 3PZ -0.00685 -0.00525 0.00533 0.00992 -0.00113 180 4XX -0.00398 -0.00129 0.00246 0.00156 0.00006 181 4YY -0.00117 0.00005 0.00051 0.00071 -0.00003 182 4ZZ 0.00503 0.00109 -0.00301 -0.00210 -0.00004 183 4XY 0.00072 0.00172 -0.00061 -0.00133 -0.00015 184 4XZ 0.00050 -0.00014 0.00009 -0.00040 -0.00006 185 4YZ -0.00382 -0.00104 0.00135 0.00158 0.00024 186 22 H 1S -0.01834 -0.00437 0.01006 0.00827 0.00012 187 2S -0.02969 -0.00959 0.01784 0.01473 -0.00027 188 23 H 1S 0.02158 0.00373 -0.01273 -0.00671 -0.00017 189 2S 0.03436 0.00894 -0.02261 -0.01663 0.00052 41 42 43 44 45 41 4YY 0.00186 42 4ZZ -0.00073 0.00145 43 4XY 0.00013 -0.00035 0.00042 44 4XZ -0.00039 0.00006 0.00009 0.00069 45 4YZ -0.00011 -0.00004 0.00027 0.00008 0.00065 46 4 C 1S 0.00153 0.00017 -0.00334 -0.00415 -0.00299 47 2S -0.00338 -0.00118 0.00665 0.00766 0.00599 48 2PX -0.00154 0.00180 0.00346 0.00321 0.00806 49 2PY -0.01234 0.00099 -0.00259 0.00661 -0.00166 50 2PZ -0.00144 -0.01328 0.00806 0.00046 0.00179 51 3S -0.00596 0.00226 0.00401 0.00598 0.00437 52 3PX -0.00072 0.00471 -0.00042 0.00115 0.00323 53 3PY -0.00312 -0.00133 0.00006 0.00283 0.00034 54 3PZ -0.00082 -0.00632 0.00233 -0.00064 -0.00096 55 4XX -0.00024 0.00025 -0.00028 -0.00009 -0.00001 56 4YY 0.00096 -0.00037 0.00009 -0.00031 -0.00002 57 4ZZ -0.00047 0.00030 -0.00028 0.00010 -0.00044 58 4XY 0.00024 -0.00056 0.00027 -0.00010 0.00010 59 4XZ -0.00056 0.00018 0.00003 0.00045 -0.00005 60 4YZ 0.00029 -0.00043 0.00026 0.00003 0.00013 61 5 H 1S -0.00257 0.00002 -0.00085 0.00030 -0.00058 62 2S -0.00387 -0.00050 -0.00037 0.00117 -0.00017 63 6 H 1S -0.00535 0.00632 -0.00349 0.00387 -0.00211 64 2S -0.00515 0.00695 -0.00520 0.00176 -0.00393 65 7 C 1S -0.00011 0.00057 0.00027 0.00026 -0.00015 66 2S 0.00040 -0.00090 -0.00041 -0.00034 0.00011 67 2PX 0.00097 0.00319 0.00142 0.00302 -0.00055 68 2PY 0.00126 0.00002 -0.00056 0.00109 0.00046 69 2PZ -0.00060 -0.00255 -0.00099 -0.00228 0.00052 70 3S 0.00159 -0.00306 -0.00029 -0.00172 0.00055 71 3PX 0.00070 0.00203 0.00087 0.00155 -0.00013 72 3PY 0.00134 0.00063 0.00000 0.00055 0.00041 73 3PZ -0.00045 -0.00256 -0.00032 -0.00176 0.00045 74 4XX -0.00003 -0.00003 0.00001 -0.00002 0.00004 75 4YY 0.00000 -0.00004 -0.00001 -0.00003 0.00001 76 4ZZ 0.00000 0.00012 0.00007 0.00008 -0.00007 77 4XY 0.00013 -0.00002 0.00010 0.00023 -0.00004 78 4XZ -0.00001 0.00009 0.00005 -0.00002 0.00000 79 4YZ -0.00009 -0.00009 -0.00009 -0.00015 0.00003 80 8 H 1S -0.00023 0.00048 0.00024 0.00001 -0.00028 81 2S -0.00023 0.00102 0.00025 0.00013 -0.00010 82 9 C 1S 0.00012 -0.00031 0.00016 0.00082 -0.00007 83 2S -0.00134 -0.00051 -0.00064 -0.00233 0.00042 84 2PX 0.00229 0.00005 0.00256 0.00541 -0.00117 85 2PY -0.00230 0.00012 0.00041 -0.00262 -0.00042 86 2PZ -0.00079 -0.00138 -0.00185 -0.00200 0.00099 87 3S -0.00364 -0.00023 -0.00142 -0.00285 -0.00038 88 3PX 0.00184 -0.00015 0.00135 0.00369 -0.00132 89 3PY 0.00001 -0.00089 0.00003 -0.00203 0.00012 90 3PZ -0.00113 -0.00026 -0.00168 -0.00204 0.00000 91 4XX 0.00003 0.00011 0.00002 0.00022 0.00008 92 4YY 0.00015 -0.00007 -0.00001 -0.00004 -0.00001 93 4ZZ -0.00003 0.00003 0.00004 -0.00003 -0.00010 94 4XY -0.00013 -0.00018 -0.00002 -0.00006 -0.00001 95 4XZ -0.00003 -0.00010 0.00009 -0.00003 0.00000 96 4YZ 0.00015 0.00011 0.00003 0.00023 -0.00001 97 10 H 1S -0.00130 0.00016 0.00041 -0.00177 -0.00041 98 2S -0.00061 0.00053 0.00025 -0.00071 -0.00067 99 11 H 1S 0.01671 -0.00993 0.00154 -0.00194 -0.00170 100 2S 0.01588 -0.00874 0.00135 -0.00309 -0.00104 101 12 H 1S 0.00086 -0.00008 0.00059 -0.00023 -0.00041 102 2S 0.00150 -0.00030 0.00078 -0.00062 -0.00057 103 13 C 1S 0.00169 -0.00512 0.00133 -0.00200 0.00340 104 2S -0.00346 0.00885 -0.00249 0.00368 -0.00664 105 2PX 0.00096 -0.00570 -0.00081 0.00911 0.00319 106 2PY -0.00950 0.00772 0.00065 0.00272 0.00439 107 2PZ 0.00365 0.00068 0.00406 -0.00359 0.00853 108 3S -0.00684 0.01172 -0.00382 0.00373 -0.00654 109 3PX 0.00064 -0.00266 -0.00044 0.00421 0.00139 110 3PY -0.00362 0.00391 -0.00012 0.00107 0.00183 111 3PZ 0.00256 -0.00033 0.00239 -0.00117 0.00426 112 4XX -0.00029 0.00004 0.00017 0.00027 0.00039 113 4YY 0.00085 -0.00055 -0.00004 -0.00019 -0.00020 114 4ZZ -0.00039 0.00029 0.00001 -0.00011 0.00009 115 4XY -0.00005 -0.00009 -0.00006 0.00038 0.00013 116 4XZ -0.00016 -0.00052 0.00012 0.00062 -0.00011 117 4YZ -0.00031 0.00033 0.00008 -0.00002 0.00031 118 14 H 1S -0.00287 0.00115 0.00002 0.00707 0.00220 119 2S -0.00199 -0.00220 0.00147 0.00574 0.00327 120 15 H 1S -0.00242 0.00811 0.00106 -0.00401 0.00144 121 2S -0.00166 0.00535 0.00102 -0.00503 0.00280 122 16 C 1S -0.00148 0.00048 0.00034 0.00008 0.00110 123 2S 0.00319 -0.00116 -0.00074 -0.00025 -0.00199 124 2PX -0.00054 0.00018 -0.00001 -0.00082 0.00032 125 2PY 0.00818 -0.00392 -0.00174 -0.00099 -0.00724 126 2PZ -0.00101 0.00006 0.00056 -0.00056 0.00107 127 3S 0.00541 -0.00338 -0.00077 -0.00033 -0.00250 128 3PX -0.00059 0.00022 -0.00018 -0.00058 0.00018 129 3PY 0.00566 -0.00313 -0.00046 -0.00110 -0.00318 130 3PZ 0.00002 -0.00023 0.00014 -0.00060 0.00055 131 4XX -0.00023 0.00006 0.00006 -0.00005 0.00021 132 4YY 0.00009 0.00022 -0.00008 0.00008 -0.00034 133 4ZZ -0.00009 -0.00005 0.00001 0.00003 0.00021 134 4XY 0.00003 -0.00017 -0.00002 0.00028 0.00007 135 4XZ -0.00003 0.00008 0.00002 0.00001 -0.00004 136 4YZ 0.00020 -0.00002 0.00012 -0.00009 0.00018 137 17 H 1S -0.00155 0.00123 0.00019 -0.00082 0.00098 138 2S -0.00211 0.00239 0.00041 -0.00093 0.00075 139 18 H 1S -0.00100 -0.00013 0.00010 0.00069 0.00105 140 2S -0.00204 -0.00038 -0.00006 0.00099 0.00117 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 0.00016 0.00088 -0.00094 0.00017 0.00009 144 2PY 0.00000 0.00000 -0.00031 -0.00046 -0.00005 145 2PZ 0.00057 0.00045 -0.00014 -0.00175 -0.00007 146 3S 0.00011 0.00027 0.00047 0.00070 0.00070 147 3PX -0.00020 0.00035 -0.00083 -0.00011 -0.00009 148 3PY -0.00005 -0.00008 -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 O 1S -0.00013 -0.00024 -0.00001 -0.00001 0.00001 157 2S 0.00025 0.00047 0.00007 -0.00013 0.00003 158 2PX -0.00074 -0.00252 -0.00087 -0.00149 0.00036 159 2PY -0.00051 0.00016 0.00024 -0.00050 0.00001 160 2PZ 0.00126 0.00186 0.00054 0.00179 -0.00037 161 3S 0.00029 0.00151 -0.00019 0.00050 -0.00001 162 3PX -0.00057 -0.00228 -0.00059 -0.00134 0.00031 163 3PY -0.00046 0.00020 0.00018 -0.00030 -0.00001 164 3PZ 0.00101 0.00155 0.00056 0.00155 -0.00033 165 4XX -0.00002 -0.00012 -0.00002 -0.00009 0.00000 166 4YY -0.00002 -0.00004 0.00003 -0.00004 0.00001 167 4ZZ -0.00001 0.00003 0.00002 0.00003 -0.00001 168 4XY -0.00005 -0.00008 -0.00001 -0.00007 0.00001 169 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 170 4YZ 0.00000 0.00004 0.00001 -0.00002 -0.00002 171 21 C 1S 0.00013 0.00003 0.00003 0.00016 0.00007 172 2S -0.00018 0.00009 0.00003 -0.00059 -0.00011 173 2PX 0.00006 -0.00010 -0.00012 0.00040 0.00005 174 2PY 0.00002 0.00026 -0.00017 -0.00029 -0.00002 175 2PZ 0.00037 0.00014 0.00013 0.00018 -0.00016 176 3S -0.00020 -0.00002 -0.00016 -0.00112 -0.00013 177 3PX -0.00012 0.00010 -0.00009 0.00002 0.00009 178 3PY -0.00008 0.00009 -0.00006 -0.00014 0.00004 179 3PZ 0.00041 0.00051 0.00026 0.00024 -0.00028 180 4XX 0.00002 0.00004 0.00004 0.00007 -0.00002 181 4YY 0.00002 0.00002 -0.00003 -0.00003 0.00000 182 4ZZ -0.00004 -0.00008 -0.00001 0.00000 0.00001 183 4XY 0.00002 0.00010 0.00001 0.00004 -0.00001 184 4XZ 0.00002 0.00001 0.00002 0.00002 0.00000 185 4YZ -0.00002 -0.00009 0.00000 -0.00009 0.00001 186 22 H 1S 0.00009 0.00020 0.00012 0.00031 -0.00004 187 2S 0.00042 0.00041 0.00035 0.00087 -0.00012 188 23 H 1S -0.00012 -0.00023 0.00000 -0.00017 0.00002 189 2S -0.00042 -0.00084 -0.00028 -0.00005 0.00029 46 47 48 49 50 46 4 C 1S 2.05271 47 2S -0.06213 0.32496 48 2PX 0.00133 0.00226 0.36897 49 2PY -0.00053 -0.00162 -0.00011 0.41335 50 2PZ -0.00083 0.00777 0.03333 0.00266 0.39022 51 3S -0.16067 0.24765 -0.01951 -0.01123 -0.02947 52 3PX 0.00664 -0.02275 0.18139 -0.01273 -0.07523 53 3PY -0.00378 0.01621 -0.01321 0.13842 0.02578 54 3PZ 0.00494 -0.01459 -0.05968 0.00572 0.16793 55 4XX -0.01431 -0.00947 0.00801 0.00593 -0.00344 56 4YY -0.01700 -0.00308 -0.00427 -0.01307 -0.00039 57 4ZZ -0.01612 -0.00535 -0.00689 0.01026 -0.00257 58 4XY 0.00088 -0.00123 0.00498 0.00025 0.01075 59 4XZ -0.00455 0.00944 -0.00068 0.00920 -0.00219 60 4YZ 0.00203 -0.00342 0.00949 -0.00195 0.01031 61 5 H 1S 0.01228 -0.02562 0.01875 0.04295 0.01318 62 2S 0.01464 -0.02568 0.03388 0.08634 0.03936 63 6 H 1S -0.06016 0.11224 -0.13266 0.13074 -0.18748 64 2S -0.01303 0.02496 -0.12152 0.11783 -0.18086 65 7 C 1S -0.00069 0.00137 0.01089 -0.00262 -0.00738 66 2S 0.00058 -0.00173 -0.02272 0.00401 0.01701 67 2PX -0.00297 0.00820 0.07780 -0.01576 -0.05629 68 2PY 0.00009 0.00136 0.01163 -0.00430 -0.01176 69 2PZ 0.00128 -0.00391 -0.05906 0.01022 0.04328 70 3S 0.00390 -0.00677 -0.05255 0.01291 0.03694 71 3PX -0.00129 0.00638 0.05985 -0.01205 -0.04004 72 3PY 0.00151 -0.00182 0.02887 -0.00198 -0.02420 73 3PZ 0.00188 -0.00093 -0.04678 0.01428 0.04463 74 4XX -0.00022 0.00029 0.00077 -0.00019 0.00000 75 4YY -0.00006 0.00020 -0.00040 -0.00036 0.00041 76 4ZZ -0.00029 0.00039 0.00168 -0.00028 -0.00081 77 4XY -0.00007 0.00073 0.00112 -0.00003 0.00003 78 4XZ -0.00015 0.00017 0.00113 -0.00034 -0.00070 79 4YZ 0.00021 -0.00063 -0.00166 0.00047 0.00061 80 8 H 1S 0.00040 -0.00107 0.00591 0.00079 -0.00432 81 2S 0.00059 -0.00059 0.02536 0.00062 -0.01693 82 9 C 1S -0.00178 0.00269 0.00919 -0.00007 -0.00379 83 2S 0.00265 -0.00452 -0.02100 -0.00007 0.01060 84 2PX -0.00503 0.01912 0.03137 -0.00231 -0.00562 85 2PY 0.00170 -0.00504 -0.01827 0.00155 0.01159 86 2PZ 0.00224 -0.00609 -0.00582 0.00213 -0.00874 87 3S 0.00362 -0.01131 -0.05395 -0.00009 0.02764 88 3PX -0.00660 0.01009 0.00585 -0.00333 0.00107 89 3PY 0.00256 -0.00680 -0.01974 -0.00114 0.01112 90 3PZ 0.00154 -0.01149 -0.02471 0.00222 -0.00967 91 4XX -0.00079 0.00083 0.00598 -0.00039 -0.00412 92 4YY -0.00013 -0.00023 -0.00212 -0.00021 0.00109 93 4ZZ -0.00029 0.00012 -0.00135 -0.00021 0.00082 94 4XY -0.00016 0.00026 -0.00433 0.00101 0.00386 95 4XZ -0.00048 0.00093 -0.00196 0.00047 0.00187 96 4YZ -0.00029 0.00044 0.00517 -0.00091 -0.00430 97 10 H 1S 0.00083 -0.00296 -0.02682 0.00212 0.02058 98 2S 0.00005 -0.00132 -0.01967 0.00411 0.00494 99 11 H 1S 0.01211 -0.02454 -0.02454 -0.03576 -0.01200 100 2S 0.01361 -0.02472 -0.04780 -0.07143 -0.01045 101 12 H 1S -0.00849 0.01865 0.00146 -0.03521 0.00130 102 2S -0.01195 0.02528 0.01056 -0.06878 0.00305 103 13 C 1S -0.00300 0.00562 0.00514 0.00155 0.01145 104 2S 0.00649 -0.01505 -0.01444 -0.00592 -0.02805 105 2PX -0.00840 0.02187 -0.00068 0.01088 0.03290 106 2PY 0.00131 -0.00318 -0.00228 0.00421 -0.00688 107 2PZ -0.01208 0.03132 0.04903 0.00703 0.02307 108 3S 0.00759 -0.01647 0.00174 0.01091 -0.07811 109 3PX -0.00455 0.00904 -0.00128 0.00744 0.01497 110 3PY 0.00411 -0.00872 -0.00734 0.00450 -0.02096 111 3PZ -0.00802 0.01864 0.04076 -0.00837 0.02261 112 4XX -0.00114 0.00235 -0.00086 0.00219 0.00526 113 4YY 0.00068 -0.00152 -0.00310 -0.00171 -0.00200 114 4ZZ -0.00030 0.00016 0.00630 0.00095 -0.00133 115 4XY -0.00024 0.00073 0.00134 -0.00013 -0.00012 116 4XZ -0.00130 0.00292 -0.00156 0.00304 0.00928 117 4YZ -0.00054 0.00141 0.00384 0.00173 0.00056 118 14 H 1S -0.00759 0.01927 0.00233 0.01533 0.03244 119 2S -0.01116 0.02904 -0.00205 0.02105 0.07096 120 15 H 1S 0.00158 -0.00347 0.02933 -0.00309 -0.02865 121 2S 0.00141 -0.00404 0.02931 0.00014 -0.02535 122 16 C 1S -0.00267 0.00503 0.00128 -0.00375 0.00577 123 2S 0.00479 -0.00883 0.00214 0.00681 -0.01508 124 2PX -0.00207 0.00444 -0.00674 -0.00763 0.00881 125 2PY 0.00390 -0.00856 -0.02848 -0.01161 -0.00381 126 2PZ -0.00787 0.01255 -0.01132 -0.02367 0.02037 127 3S 0.01324 -0.02297 -0.02357 0.03017 -0.00945 128 3PX -0.00105 0.00171 -0.00051 -0.00183 0.00166 129 3PY 0.00348 -0.00737 -0.02761 -0.00892 0.00192 130 3PZ -0.00485 0.00736 -0.00614 -0.02432 0.00452 131 4XX -0.00029 0.00034 -0.00037 0.00022 0.00077 132 4YY -0.00010 0.00024 0.00061 -0.00192 -0.00177 133 4ZZ 0.00024 -0.00041 0.00010 0.00197 0.00059 134 4XY -0.00007 0.00035 0.00023 0.00100 0.00059 135 4XZ 0.00019 -0.00044 0.00102 0.00088 -0.00064 136 4YZ -0.00020 0.00081 0.00128 0.00015 0.00008 137 17 H 1S -0.00059 0.00017 0.00193 -0.00229 -0.00061 138 2S -0.00092 -0.00024 0.00533 -0.00698 -0.00760 139 18 H 1S -0.00137 0.00184 -0.00285 0.00018 0.00657 140 2S -0.00228 0.00336 -0.01502 0.00379 0.01956 141 19 O 1S 0.00025 -0.00139 -0.00322 -0.00047 0.00087 142 2S -0.00129 0.00317 0.00263 0.00153 0.00027 143 2PX 0.00317 -0.01246 -0.00852 -0.00184 -0.00689 144 2PY -0.00082 -0.00223 -0.00005 0.00070 0.00067 145 2PZ -0.00062 0.00105 0.00173 -0.00194 0.00446 146 3S 0.00114 0.00790 0.03874 0.00181 -0.01430 147 3PX 0.00189 -0.01050 -0.01370 -0.00021 -0.00372 148 3PY -0.00093 -0.00179 -0.00430 0.00012 0.00182 149 3PZ -0.00173 0.00208 -0.00205 -0.00177 0.00526 150 4XX -0.00008 -0.00055 -0.00230 0.00019 0.00099 151 4YY -0.00033 -0.00005 -0.00142 0.00003 0.00070 152 4ZZ -0.00035 0.00000 -0.00131 0.00040 0.00115 153 4XY -0.00003 0.00064 0.00059 0.00017 0.00032 154 4XZ 0.00017 0.00006 0.00018 0.00001 0.00009 155 4YZ 0.00007 0.00021 0.00132 -0.00016 -0.00089 156 20 O 1S 0.00003 0.00038 -0.00239 0.00041 0.00198 157 2S 0.00010 -0.00105 0.00425 -0.00032 -0.00298 158 2PX 0.00146 -0.00392 -0.04302 0.00710 0.03015 159 2PY -0.00082 -0.00067 -0.00103 -0.00082 0.00200 160 2PZ -0.00083 0.00297 0.03259 -0.00411 -0.02205 161 3S -0.00062 -0.00216 0.01710 -0.00387 -0.01806 162 3PX 0.00134 -0.00261 -0.03878 0.00824 0.03032 163 3PY -0.00076 -0.00013 -0.00031 -0.00031 0.00157 164 3PZ -0.00103 0.00346 0.03012 -0.00421 -0.01983 165 4XX 0.00009 -0.00010 -0.00275 0.00069 0.00236 166 4YY 0.00004 0.00005 -0.00045 0.00012 0.00073 167 4ZZ 0.00015 -0.00011 0.00128 0.00009 -0.00096 168 4XY 0.00003 -0.00009 -0.00141 0.00026 0.00123 169 4XZ 0.00002 -0.00004 0.00042 -0.00002 -0.00035 170 4YZ 0.00002 -0.00009 0.00003 0.00013 -0.00002 171 21 C 1S -0.00034 0.00050 0.00186 0.00057 -0.00048 172 2S 0.00067 -0.00179 -0.00524 -0.00022 0.00168 173 2PX -0.00090 0.00227 0.00497 0.00063 -0.00143 174 2PY 0.00109 -0.00156 -0.00104 -0.00156 -0.00200 175 2PZ 0.00032 0.00002 0.00697 -0.00135 -0.00802 176 3S 0.00165 -0.00332 -0.01102 -0.00436 0.00234 177 3PX 0.00030 -0.00055 0.00236 0.00139 -0.00356 178 3PY 0.00028 -0.00057 -0.00142 -0.00024 0.00167 179 3PZ -0.00027 0.00123 0.01152 -0.00191 -0.00961 180 4XX -0.00023 0.00067 0.00161 0.00012 -0.00048 181 4YY 0.00009 -0.00031 -0.00023 -0.00001 0.00004 182 4ZZ 0.00007 -0.00029 -0.00126 0.00012 0.00031 183 4XY 0.00002 -0.00031 0.00120 -0.00028 -0.00135 184 4XZ -0.00003 0.00015 0.00061 -0.00025 -0.00047 185 4YZ -0.00011 0.00011 -0.00132 0.00029 0.00148 186 22 H 1S -0.00094 0.00273 0.00763 -0.00022 -0.00253 187 2S -0.00200 0.00547 0.01682 -0.00112 -0.00554 188 23 H 1S 0.00063 -0.00138 -0.00488 0.00007 0.00086 189 2S 0.00066 -0.00226 -0.01326 0.00431 0.00874 51 52 53 54 55 51 3S 0.25008 52 3PX -0.00530 0.11998 53 3PY -0.00772 -0.02130 0.06236 54 3PZ -0.01273 -0.06577 0.01395 0.09329 55 4XX -0.00562 0.00526 -0.00006 -0.00248 0.00092 56 4YY -0.00311 -0.00157 -0.00297 0.00079 -0.00023 57 4ZZ -0.00246 -0.00264 0.00301 0.00047 0.00022 58 4XY -0.00261 -0.00016 -0.00037 0.00330 0.00019 59 4XZ 0.00814 -0.00040 0.00261 -0.00111 -0.00007 60 4YZ -0.00706 0.00159 0.00072 0.00212 -0.00003 61 5 H 1S -0.06039 -0.00249 0.01989 -0.00279 0.00081 62 2S -0.06761 -0.00573 0.03824 0.00226 0.00160 63 6 H 1S 0.11509 -0.03242 0.03911 -0.05972 -0.00192 64 2S 0.05423 -0.01789 0.02557 -0.05144 0.00069 65 7 C 1S 0.00207 0.00807 -0.00240 -0.00513 -0.00017 66 2S 0.00405 -0.01432 0.00315 0.01321 0.00011 67 2PX 0.03490 0.07598 -0.02113 -0.03845 -0.00104 68 2PY 0.00095 0.01105 0.00159 -0.01328 -0.00105 69 2PZ -0.02182 -0.05767 0.01044 0.03310 0.00011 70 3S -0.01672 -0.04058 0.01633 0.02603 0.00024 71 3PX 0.01873 0.05287 -0.01492 -0.03147 0.00003 72 3PY -0.00030 0.02554 0.00055 -0.01794 -0.00019 73 3PZ -0.02369 -0.04984 0.01446 0.02776 -0.00002 74 4XX -0.00099 -0.00035 0.00038 0.00045 -0.00005 75 4YY -0.00034 -0.00066 -0.00015 -0.00027 0.00002 76 4ZZ 0.00145 0.00194 -0.00056 -0.00077 -0.00002 77 4XY -0.00062 0.00072 0.00100 -0.00075 -0.00027 78 4XZ 0.00230 0.00173 -0.00120 0.00001 0.00005 79 4YZ -0.00015 -0.00124 -0.00023 0.00098 0.00026 80 8 H 1S 0.00813 0.00939 -0.00345 -0.00179 0.00094 81 2S 0.00617 0.02183 -0.00527 -0.01227 0.00117 82 9 C 1S 0.00660 0.00950 0.00149 -0.00354 -0.00071 83 2S -0.01526 -0.02241 -0.00030 0.00661 0.00088 84 2PX -0.01134 0.02166 0.01372 -0.02091 -0.00527 85 2PY -0.00914 -0.01859 -0.00229 0.01558 0.00107 86 2PZ -0.00463 -0.01002 -0.00721 0.00057 0.00439 87 3S -0.00266 -0.04284 -0.01054 0.02490 0.00169 88 3PX -0.00190 0.00789 0.00921 -0.00564 -0.00394 89 3PY -0.00725 -0.01495 -0.00064 0.01187 0.00085 90 3PZ 0.00411 -0.01272 -0.00996 0.00643 0.00308 91 4XX -0.00147 0.00315 -0.00123 -0.00385 0.00026 92 4YY 0.00113 -0.00074 0.00027 0.00119 -0.00010 93 4ZZ 0.00123 -0.00018 0.00052 0.00131 -0.00016 94 4XY -0.00143 -0.00423 0.00158 0.00243 -0.00005 95 4XZ -0.00108 -0.00206 0.00124 0.00098 -0.00017 96 4YZ 0.00187 0.00491 -0.00049 -0.00297 0.00001 97 10 H 1S -0.00649 -0.02163 0.00339 0.01689 -0.00102 98 2S -0.00200 -0.01156 0.00512 0.00920 -0.00139 99 11 H 1S -0.06200 -0.01712 -0.00229 -0.00667 -0.00145 100 2S -0.05922 -0.02896 -0.00593 -0.00120 -0.00308 101 12 H 1S 0.05609 0.00088 -0.03258 -0.00069 -0.00029 102 2S 0.06422 0.00666 -0.04800 -0.00210 -0.00007 103 13 C 1S 0.00522 0.00086 0.00403 0.00805 -0.00046 104 2S -0.00898 0.00033 -0.00849 -0.01522 0.00036 105 2PX 0.02769 -0.00835 0.02937 0.02849 -0.00027 106 2PY 0.00917 0.00778 0.00648 -0.00236 0.00009 107 2PZ 0.00219 0.01027 0.03196 -0.00731 -0.00133 108 3S 0.01674 0.02532 -0.02143 -0.03851 0.00276 109 3PX 0.00630 -0.00640 0.01540 0.01190 -0.00006 110 3PY -0.01091 0.00283 0.00708 -0.00932 -0.00007 111 3PZ -0.00609 0.00784 0.01122 -0.00484 -0.00042 112 4XX 0.00156 -0.00186 0.00297 0.00260 -0.00019 113 4YY -0.00276 -0.00146 0.00003 -0.00033 -0.00015 114 4ZZ 0.00089 0.00367 -0.00189 -0.00193 0.00036 115 4XY 0.00124 0.00085 0.00104 0.00037 0.00004 116 4XZ 0.00203 -0.00284 0.00235 0.00493 -0.00027 117 4YZ -0.00073 0.00128 0.00183 -0.00127 0.00005 118 14 H 1S 0.01769 -0.00668 0.02873 0.01867 -0.00089 119 2S 0.02302 -0.01668 0.03782 0.03879 -0.00252 120 15 H 1S -0.01229 0.01935 -0.00435 -0.03018 0.00081 121 2S -0.01121 0.01789 -0.00455 -0.02564 0.00164 122 16 C 1S 0.01091 0.00010 -0.00349 0.00343 0.00000 123 2S -0.02105 0.00217 0.00597 -0.00990 0.00002 124 2PX 0.01311 -0.00580 -0.01726 0.00098 0.00032 125 2PY -0.01905 -0.01993 -0.00709 0.00331 -0.00082 126 2PZ 0.07872 0.00222 -0.02448 0.03398 -0.00066 127 3S -0.06109 -0.01894 0.02945 -0.00435 -0.00152 128 3PX 0.00820 -0.00075 -0.00912 -0.00002 0.00052 129 3PY -0.01690 -0.01748 -0.00055 0.00540 -0.00108 130 3PZ 0.04098 0.00212 -0.01698 0.01556 -0.00033 131 4XX 0.00343 0.00067 -0.00109 0.00115 0.00006 132 4YY 0.00111 0.00062 -0.00183 -0.00139 0.00004 133 4ZZ -0.00283 -0.00075 0.00254 0.00033 -0.00006 134 4XY 0.00078 0.00013 0.00123 0.00081 0.00002 135 4XZ -0.00001 0.00164 -0.00060 -0.00082 0.00009 136 4YZ -0.00127 -0.00001 0.00086 -0.00131 -0.00003 137 17 H 1S 0.01949 0.00705 -0.01407 0.00038 0.00055 138 2S 0.02803 0.01616 -0.02154 -0.00397 0.00080 139 18 H 1S 0.02056 0.00050 0.00488 0.01533 -0.00054 140 2S 0.01847 -0.01192 0.00768 0.02316 -0.00055 141 19 O 1S 0.00079 -0.00142 -0.00426 0.00192 0.00007 142 2S -0.00745 -0.00210 0.00988 -0.00330 -0.00017 143 2PX -0.01266 -0.00816 -0.01627 -0.00863 0.00235 144 2PY 0.03844 0.01578 0.00470 0.01122 -0.00047 145 2PZ 0.04570 0.02054 0.00925 0.01853 -0.00184 146 3S 0.00169 0.02453 0.01277 -0.01834 -0.00011 147 3PX -0.01067 -0.01122 -0.01247 -0.00387 0.00200 148 3PY 0.02535 0.00766 0.00281 0.00921 -0.00036 149 3PZ 0.03137 0.01284 0.00865 0.01389 -0.00202 150 4XX 0.00069 -0.00147 -0.00013 0.00156 0.00013 151 4YY -0.00216 -0.00173 -0.00044 0.00007 0.00000 152 4ZZ -0.00044 -0.00103 0.00032 0.00067 -0.00012 153 4XY -0.00004 0.00020 0.00066 0.00002 -0.00009 154 4XZ -0.00101 -0.00032 0.00012 -0.00034 -0.00002 155 4YZ -0.00163 0.00030 -0.00037 -0.00151 0.00002 156 20 O 1S -0.00543 -0.00314 0.00232 0.00044 0.00000 157 2S 0.01365 0.00674 -0.00621 0.00084 0.00009 158 2PX -0.02271 -0.04386 0.01548 0.02318 0.00031 159 2PY 0.01673 0.00767 -0.00397 0.01234 -0.00001 160 2PZ 0.01045 0.03157 -0.00332 -0.02613 -0.00068 161 3S 0.01897 0.01955 -0.00642 -0.00832 -0.00044 162 3PX -0.01853 -0.03920 0.01308 0.02231 0.00021 163 3PY 0.01304 0.00583 -0.00226 0.00876 -0.00012 164 3PZ 0.01211 0.02958 -0.00470 -0.02175 -0.00053 165 4XX -0.00048 -0.00241 0.00063 0.00160 0.00002 166 4YY 0.00033 -0.00017 -0.00018 0.00089 0.00002 167 4ZZ -0.00012 0.00105 -0.00029 -0.00081 0.00007 168 4XY -0.00098 -0.00170 0.00061 0.00083 0.00003 169 4XZ 0.00059 0.00058 -0.00016 -0.00001 0.00001 170 4YZ -0.00005 0.00005 -0.00005 -0.00032 0.00003 171 21 C 1S 0.00279 0.00243 0.00033 -0.00011 -0.00014 172 2S -0.00557 -0.00495 -0.00172 0.00179 0.00027 173 2PX 0.01185 0.00676 0.00378 -0.00028 -0.00038 174 2PY -0.00972 -0.00404 -0.00215 -0.00347 0.00024 175 2PZ -0.00517 0.00460 -0.00089 -0.00843 -0.00017 176 3S -0.00761 -0.00954 -0.00351 0.00352 0.00052 177 3PX 0.00088 0.00233 0.00134 -0.00239 0.00000 178 3PY 0.00171 -0.00068 -0.00043 0.00243 -0.00004 179 3PZ 0.00308 0.01175 -0.00035 -0.00791 -0.00057 180 4XX 0.00205 0.00194 0.00033 -0.00015 -0.00011 181 4YY 0.00078 0.00019 0.00022 0.00015 0.00000 182 4ZZ -0.00281 -0.00202 -0.00042 -0.00013 0.00010 183 4XY 0.00118 0.00160 -0.00109 -0.00084 0.00006 184 4XZ -0.00047 0.00030 -0.00028 -0.00039 -0.00001 185 4YZ 0.00189 -0.00040 0.00074 0.00206 -0.00009 186 22 H 1S 0.01089 0.00930 0.00200 -0.00085 -0.00050 187 2S 0.01796 0.01861 0.00258 -0.00354 -0.00101 188 23 H 1S -0.01206 -0.00794 -0.00186 -0.00143 0.00039 189 2S -0.01737 -0.01861 -0.00056 0.00370 0.00096 56 57 58 59 60 56 4YY 0.00114 57 4ZZ -0.00019 0.00089 58 4XY 0.00000 -0.00032 0.00095 59 4XZ -0.00048 0.00026 -0.00017 0.00067 60 4YZ 0.00014 -0.00011 0.00042 -0.00028 0.00117 61 5 H 1S 0.00186 0.00079 0.00512 -0.00002 0.00716 62 2S -0.00151 0.00192 0.00529 0.00049 0.00783 63 6 H 1S -0.00407 0.00550 -0.00785 0.00828 -0.01087 64 2S -0.00362 0.00647 -0.00774 0.00608 -0.01062 65 7 C 1S -0.00007 -0.00009 -0.00015 0.00014 0.00012 66 2S 0.00011 0.00012 0.00040 -0.00022 -0.00031 67 2PX 0.00086 0.00078 -0.00033 0.00094 0.00042 68 2PY 0.00089 0.00044 -0.00083 -0.00027 0.00109 69 2PZ -0.00024 -0.00055 -0.00062 -0.00048 0.00030 70 3S 0.00068 -0.00088 0.00199 -0.00100 -0.00083 71 3PX 0.00029 0.00002 0.00069 0.00051 -0.00006 72 3PY 0.00078 -0.00009 -0.00034 -0.00015 0.00064 73 3PZ -0.00031 -0.00039 0.00057 -0.00056 0.00063 74 4XX 0.00003 -0.00002 -0.00023 0.00002 0.00018 75 4YY 0.00000 -0.00001 0.00009 -0.00003 -0.00004 76 4ZZ -0.00001 0.00004 0.00008 0.00004 -0.00003 77 4XY 0.00012 0.00015 -0.00017 0.00000 0.00028 78 4XZ -0.00001 -0.00003 0.00010 0.00003 -0.00011 79 4YZ -0.00010 -0.00014 0.00022 0.00001 -0.00028 80 8 H 1S -0.00043 -0.00017 0.00129 0.00016 -0.00121 81 2S -0.00052 -0.00024 0.00125 0.00024 -0.00070 82 9 C 1S 0.00004 -0.00029 -0.00017 0.00039 0.00066 83 2S -0.00016 0.00024 0.00053 -0.00088 -0.00094 84 2PX 0.00263 0.00290 -0.00297 0.00048 0.00435 85 2PY -0.00085 -0.00015 0.00044 -0.00018 -0.00114 86 2PZ -0.00130 -0.00243 0.00268 0.00039 -0.00363 87 3S -0.00170 0.00040 0.00083 -0.00036 -0.00243 88 3PX 0.00184 0.00224 -0.00266 0.00043 0.00313 89 3PY 0.00011 -0.00089 0.00134 -0.00057 -0.00123 90 3PZ -0.00116 -0.00129 0.00150 0.00028 -0.00358 91 4XX -0.00010 -0.00022 0.00008 0.00007 -0.00014 92 4YY 0.00008 0.00001 -0.00001 -0.00004 0.00004 93 4ZZ 0.00007 0.00017 -0.00011 0.00001 0.00009 94 4XY -0.00004 0.00002 -0.00003 0.00000 0.00001 95 4XZ 0.00010 0.00012 -0.00007 -0.00003 0.00009 96 4YZ 0.00007 0.00000 0.00001 0.00008 0.00002 97 10 H 1S 0.00002 0.00110 -0.00076 -0.00068 0.00057 98 2S 0.00026 0.00140 -0.00166 -0.00025 0.00089 99 11 H 1S 0.00806 -0.00273 0.00411 -0.00313 0.00349 100 2S 0.00889 -0.00329 0.00215 -0.00474 0.00262 101 12 H 1S -0.00127 -0.00082 0.00167 -0.00028 0.00090 102 2S -0.00118 -0.00192 0.00249 -0.00048 0.00055 103 13 C 1S 0.00081 -0.00156 0.00079 -0.00073 0.00027 104 2S -0.00158 0.00302 -0.00173 0.00157 -0.00069 105 2PX 0.00138 -0.00378 0.00102 -0.00129 0.00015 106 2PY -0.00124 0.00210 -0.00250 0.00115 0.00024 107 2PZ 0.00397 -0.00733 0.00401 -0.00608 0.00074 108 3S -0.00435 0.00350 -0.00172 0.00278 -0.00357 109 3PX 0.00070 -0.00170 0.00039 -0.00060 0.00017 110 3PY 0.00008 0.00119 -0.00209 0.00026 -0.00024 111 3PZ 0.00203 -0.00434 0.00270 -0.00305 0.00127 112 4XX 0.00007 -0.00013 0.00006 -0.00013 0.00012 113 4YY 0.00035 -0.00005 0.00000 -0.00017 0.00008 114 4ZZ -0.00033 0.00002 0.00010 0.00024 -0.00004 115 4XY -0.00002 -0.00015 0.00001 -0.00004 -0.00002 116 4XZ -0.00010 0.00019 -0.00001 0.00024 0.00032 117 4YZ -0.00011 -0.00019 0.00008 -0.00012 -0.00005 118 14 H 1S 0.00033 -0.00156 0.00015 -0.00073 0.00083 119 2S 0.00077 -0.00124 0.00045 -0.00081 0.00265 120 15 H 1S -0.00014 -0.00072 0.00062 -0.00133 -0.00077 121 2S -0.00013 -0.00169 0.00141 -0.00151 -0.00146 122 16 C 1S -0.00020 -0.00037 -0.00004 0.00009 -0.00021 123 2S 0.00036 0.00057 0.00040 -0.00017 0.00066 124 2PX 0.00065 -0.00085 0.00037 -0.00006 -0.00122 125 2PY 0.00190 -0.00047 0.00034 -0.00073 -0.00083 126 2PZ 0.00059 -0.00074 -0.00159 0.00000 -0.00019 127 3S 0.00205 0.00193 -0.00050 -0.00079 0.00335 128 3PX -0.00004 -0.00043 0.00021 0.00014 -0.00073 129 3PY 0.00223 -0.00055 0.00015 -0.00102 -0.00066 130 3PZ 0.00057 -0.00068 -0.00145 -0.00003 -0.00060 131 4XX 0.00000 -0.00005 0.00006 0.00003 -0.00020 132 4YY -0.00008 0.00000 0.00012 0.00001 0.00000 133 4ZZ 0.00004 0.00005 -0.00026 -0.00002 0.00013 134 4XY -0.00002 -0.00008 0.00008 -0.00002 0.00000 135 4XZ 0.00005 -0.00005 0.00014 0.00004 -0.00038 136 4YZ 0.00008 -0.00019 0.00027 -0.00018 0.00006 137 17 H 1S 0.00013 -0.00008 0.00000 0.00035 -0.00131 138 2S 0.00006 -0.00013 0.00028 0.00060 -0.00304 139 18 H 1S -0.00031 0.00069 -0.00159 0.00023 0.00150 140 2S -0.00064 0.00071 -0.00181 0.00036 0.00143 141 19 O 1S -0.00006 -0.00013 -0.00001 -0.00007 -0.00018 142 2S 0.00022 0.00056 -0.00003 0.00008 0.00030 143 2PX -0.00167 -0.00253 0.00170 -0.00035 -0.00253 144 2PY -0.00014 -0.00020 -0.00006 0.00047 0.00051 145 2PZ 0.00100 0.00209 -0.00139 0.00009 0.00235 146 3S 0.00019 0.00009 0.00011 0.00016 0.00123 147 3PX -0.00128 -0.00180 0.00141 -0.00017 -0.00239 148 3PY -0.00012 -0.00005 -0.00014 0.00034 0.00031 149 3PZ 0.00108 0.00199 -0.00138 0.00012 0.00209 150 4XX -0.00005 -0.00002 0.00009 0.00000 -0.00014 151 4YY 0.00002 0.00003 0.00000 -0.00002 -0.00005 152 4ZZ 0.00001 0.00007 -0.00009 0.00001 0.00008 153 4XY 0.00007 0.00009 -0.00006 0.00000 0.00010 154 4XZ 0.00001 0.00003 -0.00001 -0.00002 0.00002 155 4YZ 0.00000 -0.00006 0.00002 -0.00001 -0.00002 156 20 O 1S -0.00004 0.00000 0.00015 -0.00004 -0.00002 157 2S 0.00004 -0.00011 -0.00016 0.00009 -0.00007 158 2PX -0.00041 -0.00058 -0.00003 -0.00051 0.00033 159 2PY -0.00024 -0.00028 0.00001 0.00026 -0.00006 160 2PZ 0.00034 0.00066 0.00025 0.00007 0.00020 161 3S 0.00028 0.00054 -0.00178 0.00022 0.00067 162 3PX -0.00031 -0.00046 0.00025 -0.00043 0.00026 163 3PY -0.00018 -0.00004 -0.00020 0.00024 0.00007 164 3PZ 0.00030 0.00051 0.00043 0.00015 0.00008 165 4XX -0.00002 -0.00001 0.00007 -0.00002 -0.00004 166 4YY -0.00002 -0.00004 0.00007 0.00000 -0.00003 167 4ZZ -0.00002 -0.00003 0.00009 0.00001 -0.00008 168 4XY -0.00003 -0.00003 0.00002 -0.00002 0.00001 169 4XZ 0.00000 0.00000 -0.00001 0.00001 -0.00001 170 4YZ -0.00002 0.00000 0.00006 0.00000 -0.00005 171 21 C 1S -0.00001 -0.00005 -0.00008 0.00009 0.00010 172 2S -0.00017 0.00000 0.00016 -0.00011 -0.00026 173 2PX 0.00030 0.00020 -0.00013 0.00023 0.00037 174 2PY 0.00004 0.00020 -0.00006 -0.00024 -0.00019 175 2PZ 0.00010 0.00011 -0.00029 0.00014 0.00024 176 3S -0.00031 -0.00026 0.00027 -0.00021 -0.00048 177 3PX -0.00001 0.00012 -0.00013 0.00011 0.00014 178 3PY -0.00003 0.00003 -0.00009 -0.00008 0.00011 179 3PZ 0.00029 0.00067 -0.00046 0.00021 0.00057 180 4XX 0.00009 0.00013 -0.00005 0.00004 0.00009 181 4YY -0.00002 0.00000 0.00001 -0.00002 0.00002 182 4ZZ -0.00006 -0.00011 0.00004 -0.00001 -0.00009 183 4XY -0.00004 -0.00008 0.00006 0.00002 -0.00010 184 4XZ 0.00002 0.00001 -0.00002 0.00000 0.00001 185 4YZ 0.00003 0.00004 -0.00007 0.00001 0.00012 186 22 H 1S 0.00037 0.00047 -0.00021 0.00017 0.00044 187 2S 0.00070 0.00082 -0.00047 0.00027 0.00086 188 23 H 1S -0.00023 -0.00041 0.00014 -0.00006 -0.00038 189 2S -0.00051 -0.00114 0.00053 -0.00017 -0.00089 61 62 63 64 65 61 5 H 1S 0.21693 62 2S 0.17899 0.17164 63 6 H 1S -0.02222 -0.02568 0.21693 64 2S -0.02568 -0.03291 0.17899 0.17164 65 7 C 1S -0.00015 -0.00151 -0.00005 0.00058 2.05255 66 2S -0.00040 0.00010 -0.00019 -0.00103 -0.06338 67 2PX -0.00505 -0.01516 0.00044 0.00607 0.01203 68 2PY -0.00069 -0.00607 -0.00075 -0.00444 -0.00506 69 2PZ 0.00682 0.00957 -0.00028 -0.00384 0.01511 70 3S 0.00376 0.00975 -0.00200 -0.00661 -0.17203 71 3PX -0.00141 -0.00671 -0.00181 0.00104 0.01878 72 3PY 0.00192 -0.00048 -0.00061 -0.00090 -0.00736 73 3PZ 0.01246 0.01872 -0.00424 -0.00986 0.00255 74 4XX 0.00035 0.00029 -0.00016 -0.00018 -0.01177 75 4YY -0.00008 -0.00018 -0.00019 -0.00042 -0.01725 76 4ZZ 0.00003 0.00021 -0.00006 0.00012 -0.01571 77 4XY -0.00004 0.00046 -0.00041 -0.00102 -0.00020 78 4XZ 0.00002 -0.00056 0.00004 0.00048 -0.00345 79 4YZ -0.00023 -0.00024 0.00040 0.00077 -0.00424 80 8 H 1S -0.00193 -0.00036 0.00095 0.00361 -0.06820 81 2S 0.00431 0.00495 -0.00010 0.00234 -0.02048 82 9 C 1S -0.00005 0.00058 -0.00015 -0.00151 0.01947 83 2S -0.00019 -0.00103 -0.00040 0.00010 -0.04084 84 2PX 0.00044 0.00607 -0.00505 -0.01516 0.01341 85 2PY 0.00075 0.00444 0.00069 0.00607 0.08014 86 2PZ -0.00028 -0.00384 0.00682 0.00957 -0.01091 87 3S -0.00200 -0.00662 0.00376 0.00975 0.00180 88 3PX -0.00181 0.00104 -0.00141 -0.00671 0.00344 89 3PY 0.00061 0.00090 -0.00192 0.00049 0.00105 90 3PZ -0.00424 -0.00986 0.01246 0.01872 -0.00661 91 4XX -0.00016 -0.00018 0.00035 0.00029 0.00325 92 4YY -0.00019 -0.00042 -0.00008 -0.00018 -0.00653 93 4ZZ -0.00006 0.00012 0.00003 0.00021 0.00346 94 4XY 0.00041 0.00102 0.00004 -0.00046 -0.00007 95 4XZ 0.00004 0.00048 0.00002 -0.00056 0.00133 96 4YZ -0.00040 -0.00077 0.00023 0.00024 -0.00081 97 10 H 1S 0.00095 0.00362 -0.00193 -0.00036 0.01654 98 2S -0.00010 0.00234 0.00431 0.00495 0.02040 99 11 H 1S -0.00941 -0.01833 -0.02289 -0.02724 -0.00154 100 2S -0.02008 -0.02682 -0.02758 -0.03410 -0.00261 101 12 H 1S -0.02289 -0.02724 -0.00941 -0.01833 0.00408 102 2S -0.02758 -0.03410 -0.02008 -0.02682 0.00292 103 13 C 1S -0.00090 -0.00047 -0.00710 -0.00909 -0.00135 104 2S 0.00147 -0.00005 0.01561 0.02150 0.00331 105 2PX 0.00009 0.00382 -0.01138 -0.02683 0.00010 106 2PY -0.00103 -0.00097 0.01106 0.01592 -0.00131 107 2PZ -0.00298 0.00410 -0.03375 -0.06649 -0.00447 108 3S 0.00354 -0.00168 0.04177 0.05147 0.00485 109 3PX 0.00130 0.00383 -0.00463 -0.01221 -0.00199 110 3PY 0.00023 0.00067 0.01304 0.01569 0.00085 111 3PZ -0.00070 0.00421 -0.02991 -0.04622 -0.00127 112 4XX 0.00044 0.00114 -0.00119 -0.00276 -0.00017 113 4YY -0.00008 -0.00033 0.00007 -0.00017 0.00005 114 4ZZ 0.00018 -0.00007 -0.00017 0.00099 0.00010 115 4XY 0.00020 0.00069 -0.00039 -0.00092 0.00010 116 4XZ 0.00062 0.00148 -0.00149 -0.00196 0.00018 117 4YZ 0.00110 0.00253 -0.00084 -0.00199 -0.00019 118 14 H 1S 0.00342 0.01033 -0.00882 -0.02287 0.00009 119 2S 0.00712 0.01814 -0.02135 -0.03822 -0.00157 120 15 H 1S -0.00063 -0.00022 -0.00035 -0.00360 -0.00124 121 2S -0.00020 -0.00043 -0.00121 -0.00328 -0.00321 122 16 C 1S -0.00710 -0.00909 -0.00090 -0.00047 -0.00160 123 2S 0.01561 0.02150 0.00147 -0.00004 0.00237 124 2PX -0.01137 -0.02682 0.00009 0.00382 0.00275 125 2PY -0.01107 -0.01593 0.00103 0.00098 0.00037 126 2PZ -0.03375 -0.06649 -0.00298 0.00410 -0.00219 127 3S 0.04176 0.05147 0.00354 -0.00168 0.00255 128 3PX -0.00462 -0.01220 0.00130 0.00383 0.00447 129 3PY -0.01304 -0.01570 -0.00023 -0.00067 0.00152 130 3PZ -0.02990 -0.04621 -0.00070 0.00421 -0.00310 131 4XX -0.00119 -0.00276 0.00044 0.00114 -0.00041 132 4YY 0.00007 -0.00017 -0.00008 -0.00033 0.00002 133 4ZZ -0.00017 0.00099 0.00018 -0.00007 -0.00071 134 4XY 0.00039 0.00092 -0.00020 -0.00069 -0.00011 135 4XZ -0.00149 -0.00196 0.00062 0.00148 0.00080 136 4YZ 0.00084 0.00199 -0.00110 -0.00253 0.00005 137 17 H 1S -0.00882 -0.02287 0.00342 0.01033 0.00211 138 2S -0.02135 -0.03821 0.00712 0.01814 0.00286 139 18 H 1S -0.00034 -0.00360 -0.00063 -0.00022 -0.00263 140 2S -0.00120 -0.00328 -0.00021 -0.00044 -0.00281 141 19 O 1S -0.00010 -0.00077 0.00019 0.00148 -0.00177 142 2S 0.00005 0.00190 0.00028 -0.00269 0.00716 143 2PX -0.00034 -0.00462 0.00315 0.00741 -0.01256 144 2PY -0.00008 -0.00423 0.00017 0.00120 -0.02271 145 2PZ -0.00141 -0.00298 -0.00405 -0.00151 0.00200 146 3S 0.00234 0.00493 -0.00398 -0.00954 -0.00338 147 3PX -0.00114 -0.00489 0.00455 0.00836 -0.00941 148 3PY -0.00026 -0.00317 0.00079 0.00169 -0.01410 149 3PZ -0.00126 -0.00198 -0.00269 -0.00184 0.00235 150 4XX -0.00010 -0.00028 0.00028 0.00063 0.00027 151 4YY -0.00015 0.00000 0.00012 0.00018 0.00139 152 4ZZ 0.00007 0.00022 0.00003 -0.00002 0.00102 153 4XY 0.00012 0.00030 -0.00020 -0.00051 -0.00070 154 4XZ 0.00005 0.00015 -0.00012 -0.00021 -0.00006 155 4YZ -0.00001 -0.00001 -0.00002 -0.00026 -0.00092 156 20 O 1S 0.00019 0.00148 -0.00010 -0.00077 0.00537 157 2S 0.00028 -0.00270 0.00005 0.00190 -0.00988 158 2PX 0.00315 0.00741 -0.00034 -0.00462 0.05683 159 2PY -0.00017 -0.00120 0.00008 0.00423 -0.02547 160 2PZ -0.00405 -0.00151 -0.00141 -0.00298 0.03477 161 3S -0.00398 -0.00955 0.00234 0.00493 0.01404 162 3PX 0.00455 0.00836 -0.00114 -0.00489 0.02658 163 3PY -0.00079 -0.00169 0.00026 0.00317 -0.01946 164 3PZ -0.00269 -0.00184 -0.00126 -0.00198 0.01512 165 4XX 0.00028 0.00063 -0.00010 -0.00028 -0.00369 166 4YY 0.00012 0.00018 -0.00015 0.00000 -0.00126 167 4ZZ 0.00003 -0.00002 0.00007 0.00022 -0.00089 168 4XY 0.00020 0.00051 -0.00012 -0.00030 0.00464 169 4XZ -0.00012 -0.00021 0.00005 0.00015 -0.00489 170 4YZ 0.00002 0.00026 0.00001 0.00001 0.00277 171 21 C 1S 0.00003 -0.00020 0.00003 -0.00020 -0.00316 172 2S 0.00031 0.00145 0.00031 0.00145 0.00672 173 2PX -0.00016 -0.00178 -0.00016 -0.00178 -0.01114 174 2PY -0.00010 -0.00108 0.00010 0.00108 -0.00217 175 2PZ 0.00118 0.00026 0.00118 0.00027 -0.00866 176 3S 0.00015 0.00175 0.00015 0.00175 0.00988 177 3PX 0.00114 0.00061 0.00114 0.00061 -0.00779 178 3PY 0.00068 0.00008 -0.00068 -0.00008 -0.00139 179 3PZ 0.00049 0.00033 0.00049 0.00033 -0.00626 180 4XX -0.00009 -0.00015 -0.00009 -0.00015 -0.00162 181 4YY -0.00008 -0.00005 -0.00008 -0.00005 0.00217 182 4ZZ 0.00028 0.00025 0.00028 0.00025 -0.00094 183 4XY -0.00019 -0.00050 0.00019 0.00050 -0.00103 184 4XZ -0.00003 -0.00001 -0.00003 -0.00001 -0.00005 185 4YZ 0.00017 0.00019 -0.00017 -0.00019 0.00000 186 22 H 1S -0.00069 -0.00122 -0.00069 -0.00122 -0.00481 187 2S -0.00180 -0.00266 -0.00180 -0.00266 -0.00436 188 23 H 1S 0.00108 0.00093 0.00108 0.00093 -0.00289 189 2S 0.00129 0.00051 0.00129 0.00051 -0.00328 66 67 68 69 70 66 2S 0.33288 67 2PX -0.01860 0.34621 68 2PY 0.01302 0.04015 0.43071 69 2PZ -0.02722 -0.02221 0.02891 0.37881 70 3S 0.27248 -0.09835 -0.01738 -0.02415 0.30240 71 3PX -0.03665 0.16687 0.03758 -0.08370 -0.06511 72 3PY 0.00397 0.05102 0.12294 -0.01635 0.00109 73 3PZ -0.01649 -0.08141 -0.01243 0.16317 0.01251 74 4XX -0.01308 0.01163 -0.00700 0.01131 -0.01110 75 4YY -0.00101 -0.00623 0.01259 -0.00557 -0.00002 76 4ZZ -0.00410 -0.00184 -0.01309 -0.00482 -0.00313 77 4XY 0.00034 -0.00113 0.00496 -0.01133 0.00070 78 4XZ 0.00809 0.01110 -0.00916 0.00702 0.00261 79 4YZ 0.00860 -0.01262 -0.00769 -0.00937 0.01358 80 8 H 1S 0.13566 -0.06570 -0.16923 -0.19076 0.13824 81 2S 0.04650 -0.03957 -0.13846 -0.15449 0.05310 82 9 C 1S -0.04084 0.01341 -0.08014 -0.01089 0.00180 83 2S 0.07591 -0.02567 0.16581 0.01980 0.02807 84 2PX -0.02567 0.16094 0.01944 -0.09938 -0.06626 85 2PY -0.16580 -0.01945 -0.32465 0.03391 -0.12944 86 2PZ 0.01983 -0.09938 -0.03383 0.11879 0.07407 87 3S 0.02807 -0.06625 0.12946 0.07403 -0.02100 88 3PX -0.00368 0.09438 0.01940 -0.05076 -0.03377 89 3PY -0.01885 -0.02433 -0.10079 0.02189 0.01284 90 3PZ 0.01819 -0.06394 -0.03849 0.08164 0.04415 91 4XX -0.00759 -0.00048 -0.01313 -0.00040 -0.00418 92 4YY 0.01193 0.00092 0.00799 0.00075 0.01065 93 4ZZ -0.00793 0.00233 -0.01007 -0.00379 -0.00858 94 4XY 0.00037 -0.01259 -0.00563 0.00419 0.00612 95 4XZ -0.00307 0.00017 -0.00448 -0.00034 -0.00378 96 4YZ 0.00171 0.00512 -0.00038 -0.01435 0.00373 97 10 H 1S -0.03648 0.00832 -0.04030 0.00081 -0.06701 98 2S -0.04063 0.02370 -0.06419 0.00813 -0.06604 99 11 H 1S 0.00205 0.00479 0.00970 -0.00401 0.02037 100 2S 0.00376 -0.00464 0.01642 0.00638 0.02622 101 12 H 1S -0.00634 0.01726 0.01446 -0.00486 -0.02949 102 2S -0.00297 0.02258 0.01732 -0.01181 -0.02846 103 13 C 1S 0.00251 -0.00749 -0.00026 0.00676 0.00525 104 2S -0.00446 0.01643 0.00225 -0.01383 -0.02180 105 2PX -0.00034 -0.00554 -0.00294 0.00340 -0.00052 106 2PY 0.00182 -0.00836 -0.00296 0.00671 0.00381 107 2PZ 0.00621 -0.02316 0.00042 0.01780 0.04389 108 3S -0.00903 0.04191 -0.00883 -0.03611 -0.04200 109 3PX 0.00102 -0.01623 -0.00246 0.00601 0.00318 110 3PY -0.00100 -0.00751 -0.00146 0.01048 0.00214 111 3PZ 0.00195 -0.01812 0.00012 0.01474 0.02033 112 4XX 0.00043 -0.00142 0.00011 0.00136 0.00139 113 4YY -0.00014 0.00112 0.00098 -0.00090 0.00026 114 4ZZ -0.00004 -0.00045 -0.00111 0.00048 -0.00033 115 4XY 0.00003 -0.00026 -0.00047 0.00017 -0.00040 116 4XZ -0.00024 0.00165 0.00062 -0.00135 -0.00187 117 4YZ -0.00007 -0.00050 -0.00021 0.00023 0.00164 118 14 H 1S 0.00017 -0.00263 -0.00031 0.00231 0.00045 119 2S 0.00337 0.00527 0.00815 -0.00188 0.00729 120 15 H 1S 0.00104 -0.00605 -0.00206 0.00385 0.01568 121 2S 0.00341 -0.02198 -0.00740 0.01342 0.02781 122 16 C 1S 0.00232 -0.00601 -0.00138 0.00522 0.00606 123 2S -0.00724 0.01600 0.00410 -0.01807 -0.00124 124 2PX -0.00839 0.01449 0.00285 -0.01389 -0.00167 125 2PY 0.00112 0.00147 0.00184 0.00170 -0.00814 126 2PZ 0.01167 -0.01969 -0.00129 0.01865 -0.01872 127 3S -0.00749 0.01137 -0.00174 -0.00090 0.00820 128 3PX -0.00430 0.01166 0.00524 0.00415 -0.00074 129 3PY 0.00069 -0.00822 0.00237 0.00976 -0.00022 130 3PZ 0.00600 -0.00175 0.00097 0.00681 -0.00599 131 4XX 0.00046 0.00106 -0.00006 -0.00134 0.00009 132 4YY -0.00044 0.00241 0.00090 -0.00246 -0.00193 133 4ZZ 0.00039 -0.00460 -0.00118 0.00367 0.00176 134 4XY 0.00043 -0.00026 0.00006 0.00017 0.00003 135 4XZ -0.00161 0.00571 0.00109 -0.00603 -0.00100 136 4YZ -0.00026 0.00064 0.00024 -0.00063 0.00124 137 17 H 1S -0.00547 0.01758 0.00282 -0.01902 -0.00477 138 2S -0.00626 0.01628 0.00553 -0.03805 -0.01425 139 18 H 1S 0.00805 -0.02530 -0.00456 0.02413 -0.00338 140 2S 0.01140 -0.05155 -0.00981 0.05074 0.00315 141 19 O 1S 0.00495 0.00446 0.00162 0.00858 -0.01912 142 2S -0.01548 -0.01397 -0.01727 -0.01589 0.03953 143 2PX 0.02728 -0.07077 0.03231 0.04711 0.05189 144 2PY 0.05458 0.02756 0.05834 0.01344 0.11865 145 2PZ -0.00190 0.04870 0.05122 -0.05769 -0.02258 146 3S -0.00398 -0.01643 0.03055 -0.06696 0.06991 147 3PX 0.02046 -0.05944 0.01728 0.04762 0.04012 148 3PY 0.03728 0.01912 0.03997 0.01435 0.07832 149 3PZ -0.00388 0.04773 0.04114 -0.05147 -0.02363 150 4XX 0.00014 -0.00368 -0.00416 0.00503 0.00129 151 4YY -0.00234 -0.00091 -0.00258 0.00125 -0.00668 152 4ZZ -0.00120 0.00256 -0.00250 -0.00056 -0.00190 153 4XY 0.00154 0.00303 0.00608 -0.00086 -0.00119 154 4XZ 0.00020 0.00117 0.00136 0.00027 -0.00024 155 4YZ 0.00213 0.00170 0.00473 0.00040 0.00089 156 20 O 1S -0.00687 -0.02953 0.00841 -0.02341 0.03365 157 2S 0.01073 0.06593 -0.03094 0.05397 -0.08565 158 2PX -0.12361 -0.16693 0.10823 -0.18561 -0.03606 159 2PY 0.05164 0.09859 -0.03170 0.06629 0.06383 160 2PZ -0.06520 -0.17837 0.07010 -0.08075 -0.07378 161 3S -0.02641 0.06860 0.04044 0.04687 -0.14502 162 3PX -0.06226 -0.10154 0.05727 -0.09088 -0.00386 163 3PY 0.03878 0.07144 -0.02505 0.04913 0.04535 164 3PZ -0.02656 -0.08267 0.04074 -0.05661 -0.04402 165 4XX 0.00605 -0.00641 -0.00823 0.00739 0.00707 166 4YY 0.00120 0.00465 -0.00050 0.00290 0.00255 167 4ZZ 0.00060 0.00146 -0.00487 -0.00969 0.00268 168 4XY -0.00906 -0.00889 -0.00340 -0.01056 -0.00459 169 4XZ 0.00780 0.00431 -0.00310 -0.00128 0.00512 170 4YZ -0.00504 -0.01130 -0.00410 -0.00184 -0.00392 171 21 C 1S 0.00630 0.00913 0.01013 0.00381 0.00669 172 2S -0.01756 -0.02190 -0.03219 -0.01021 -0.01117 173 2PX 0.02806 0.02079 0.01614 0.02271 0.04028 174 2PY 0.00474 0.03532 -0.02089 0.03815 -0.01437 175 2PZ 0.02121 0.03431 0.02129 0.00269 0.03383 176 3S -0.01226 -0.04432 -0.05397 -0.00799 0.00698 177 3PX 0.01317 0.01209 0.01700 0.01128 0.01714 178 3PY 0.00393 0.03155 -0.00043 0.03294 -0.00616 179 3PZ 0.01180 0.03282 0.02178 -0.00871 0.00195 180 4XX 0.00400 0.00735 -0.00167 0.00611 0.00033 181 4YY -0.00464 -0.00888 0.00517 -0.00719 -0.00421 182 4ZZ 0.00176 0.00479 -0.00206 0.00340 0.00360 183 4XY 0.00239 0.00015 0.00067 0.00422 0.00110 184 4XZ 0.00046 0.00444 0.00026 0.00260 -0.00244 185 4YZ -0.00012 0.00418 0.00250 -0.00145 0.00005 186 22 H 1S 0.01265 0.02127 -0.00579 0.01276 0.00897 187 2S 0.01311 0.04174 0.00554 0.00479 -0.00498 188 23 H 1S 0.00540 0.00914 -0.00538 0.00812 0.02075 189 2S 0.00505 -0.00170 -0.00260 0.02480 0.03060 71 72 73 74 75 71 3PX 0.10751 72 3PY 0.03277 0.05313 73 3PZ -0.06592 -0.02381 0.09326 74 4XX 0.00269 -0.00135 0.00336 0.00284 75 4YY 0.00019 0.00171 -0.00081 -0.00081 0.00124 76 4ZZ -0.00075 -0.00225 -0.00239 -0.00057 -0.00025 77 4XY 0.00125 0.00301 -0.00445 -0.00068 0.00016 78 4XZ 0.00148 -0.00128 -0.00019 0.00036 -0.00086 79 4YZ -0.00464 -0.00212 -0.00057 -0.00059 0.00001 80 8 H 1S -0.01463 -0.04025 -0.06419 -0.01030 -0.00133 81 2S 0.00285 -0.02943 -0.05323 -0.00710 -0.00114 82 9 C 1S 0.00344 -0.00105 -0.00661 0.00325 -0.00653 83 2S -0.00368 0.01886 0.01818 -0.00759 0.01193 84 2PX 0.09438 0.02432 -0.06395 -0.00048 0.00092 85 2PY -0.01941 -0.10079 0.03852 0.01313 -0.00799 86 2PZ -0.05076 -0.02186 0.08164 -0.00040 0.00075 87 3S -0.03376 -0.01283 0.04415 -0.00418 0.01064 88 3PX 0.04460 0.01943 -0.04241 -0.00003 -0.00134 89 3PY -0.01943 -0.02619 0.02099 0.00386 -0.00339 90 3PZ -0.04240 -0.02098 0.04847 0.00090 -0.00132 91 4XX -0.00003 -0.00386 0.00090 0.00057 -0.00034 92 4YY -0.00134 0.00339 -0.00132 -0.00034 -0.00010 93 4ZZ 0.00231 -0.00223 -0.00162 0.00024 -0.00026 94 4XY -0.00720 -0.00241 0.00480 -0.00016 0.00009 95 4XZ 0.00085 -0.00203 0.00145 0.00000 0.00023 96 4YZ 0.00559 0.00309 -0.00723 -0.00047 0.00007 97 10 H 1S -0.00165 -0.02500 0.00188 0.00286 0.00066 98 2S 0.00133 -0.02217 -0.00048 0.00382 -0.00248 99 11 H 1S 0.00386 0.01136 -0.00076 -0.00022 0.00017 100 2S -0.00368 0.01246 0.00671 0.00028 0.00015 101 12 H 1S 0.01402 -0.00486 -0.00815 0.00033 0.00113 102 2S 0.01788 -0.00477 -0.01338 -0.00067 0.00161 103 13 C 1S -0.00501 -0.00098 0.00473 0.00003 -0.00008 104 2S 0.00780 -0.00160 -0.01516 0.00002 0.00002 105 2PX -0.01195 -0.00919 0.00205 -0.00010 -0.00039 106 2PY -0.01243 -0.00419 0.00048 0.00020 -0.00053 107 2PZ -0.01016 0.00924 0.02307 -0.00037 0.00052 108 3S 0.02838 -0.00535 -0.03137 -0.00109 0.00032 109 3PX -0.01262 -0.00702 0.00619 -0.00048 0.00016 110 3PY -0.00969 -0.00077 0.00395 0.00025 -0.00050 111 3PZ -0.00941 0.00151 0.01530 -0.00021 0.00046 112 4XX -0.00147 -0.00037 0.00129 0.00000 0.00000 113 4YY 0.00079 0.00090 -0.00035 0.00006 -0.00001 114 4ZZ 0.00014 -0.00036 -0.00008 0.00003 -0.00001 115 4XY -0.00082 -0.00055 -0.00005 -0.00005 -0.00002 116 4XZ 0.00007 -0.00044 -0.00093 0.00004 -0.00006 117 4YZ 0.00037 0.00061 0.00080 0.00002 -0.00002 118 14 H 1S -0.00973 -0.00532 0.00139 0.00007 -0.00031 119 2S -0.00637 0.00234 0.00014 0.00073 -0.00071 120 15 H 1S 0.00285 0.00665 0.00497 -0.00012 0.00033 121 2S -0.00370 0.00430 0.01380 0.00000 0.00033 122 16 C 1S -0.00470 -0.00098 0.00664 -0.00063 0.00003 123 2S 0.01725 0.01047 -0.00698 0.00056 -0.00028 124 2PX 0.02393 0.00749 -0.00779 0.00092 -0.00017 125 2PY 0.00042 -0.00132 -0.00013 0.00003 0.00039 126 2PZ -0.03174 -0.02065 0.00120 -0.00036 0.00086 127 3S 0.00615 0.01295 0.00618 0.00265 -0.00173 128 3PX 0.01150 0.00524 -0.00038 0.00163 -0.00055 129 3PY -0.00630 -0.00020 0.00481 -0.00103 0.00030 130 3PZ -0.01038 -0.00827 -0.00124 0.00221 -0.00003 131 4XX 0.00074 -0.00012 -0.00115 -0.00015 0.00004 132 4YY 0.00187 0.00015 -0.00175 -0.00006 0.00009 133 4ZZ -0.00344 -0.00076 0.00268 0.00024 -0.00008 134 4XY -0.00086 -0.00052 0.00002 -0.00009 0.00002 135 4XZ 0.00534 0.00189 -0.00366 -0.00014 0.00004 136 4YZ 0.00131 0.00081 0.00021 -0.00006 0.00002 137 17 H 1S 0.02014 0.00649 -0.01303 -0.00031 0.00002 138 2S 0.02387 0.00532 -0.02556 -0.00458 0.00153 139 18 H 1S -0.03165 -0.01292 0.01169 0.00042 -0.00006 140 2S -0.05085 -0.02064 0.02778 0.00044 -0.00015 141 19 O 1S -0.00040 -0.00866 0.00034 0.00017 -0.00113 142 2S -0.00018 0.01381 0.00415 -0.00013 0.00172 143 2PX -0.06279 -0.00293 0.01592 0.00181 -0.00322 144 2PY -0.01223 0.07006 -0.02568 0.00128 -0.00525 145 2PZ 0.04580 0.04205 -0.04494 -0.00149 -0.00191 146 3S 0.00817 0.04760 -0.02588 -0.00333 0.00284 147 3PX -0.05124 -0.00649 0.02007 0.00099 -0.00167 148 3PY -0.00943 0.04594 -0.01465 0.00137 -0.00393 149 3PZ 0.03962 0.03260 -0.03820 -0.00132 -0.00071 150 4XX -0.00203 -0.00205 0.00335 -0.00005 0.00009 151 4YY -0.00009 -0.00370 0.00190 0.00012 0.00005 152 4ZZ 0.00056 -0.00107 -0.00081 0.00028 -0.00010 153 4XY 0.00307 0.00152 -0.00019 -0.00034 0.00045 154 4XZ 0.00084 -0.00009 0.00043 -0.00007 0.00027 155 4YZ 0.00049 0.00056 0.00013 -0.00012 0.00028 156 20 O 1S 0.00189 0.00926 0.00881 -0.00408 0.00187 157 2S -0.00925 -0.02010 -0.02161 0.01018 -0.00417 158 2PX -0.02842 0.01431 -0.03342 0.00967 0.00838 159 2PY -0.00554 0.04341 0.00080 0.01246 -0.01669 160 2PZ -0.06530 0.02436 -0.03147 -0.02966 0.00734 161 3S -0.00220 -0.00576 -0.03623 0.00915 -0.00037 162 3PX -0.02098 0.00217 -0.00671 0.00838 0.00484 163 3PY -0.00213 0.02760 0.00143 0.00826 -0.01108 164 3PZ -0.02602 0.01818 -0.02935 -0.02041 0.00453 165 4XX -0.00484 -0.00343 0.00474 -0.00053 -0.00009 166 4YY 0.00001 0.00238 0.00049 0.00073 -0.00086 167 4ZZ 0.00309 -0.00096 -0.00347 -0.00006 0.00012 168 4XY -0.00132 -0.00224 -0.00177 0.00044 0.00033 169 4XZ 0.00090 -0.00065 -0.00174 0.00015 -0.00020 170 4YZ -0.00492 -0.00177 0.00035 -0.00104 0.00016 171 21 C 1S 0.00601 0.00710 0.00104 -0.00035 0.00097 172 2S -0.01084 -0.01566 0.00196 0.00108 -0.00241 173 2PX 0.01474 0.00225 0.01112 -0.00362 0.00310 174 2PY 0.02863 -0.02780 0.02414 0.00023 0.00266 175 2PZ 0.02618 0.00358 -0.00501 -0.00250 0.00292 176 3S -0.01789 -0.02482 0.01202 -0.00051 -0.00181 177 3PX 0.00544 0.00312 0.00396 0.00005 0.00128 178 3PY 0.00959 -0.00233 0.00879 0.00246 -0.00101 179 3PZ 0.02106 0.01080 -0.01370 -0.00320 0.00132 180 4XX 0.00299 0.00046 0.00146 -0.00073 -0.00007 181 4YY -0.00355 0.00211 -0.00332 -0.00023 0.00019 182 4ZZ 0.00141 -0.00190 0.00199 0.00112 -0.00013 183 4XY -0.00345 0.00190 -0.00079 -0.00018 -0.00054 184 4XZ 0.00084 0.00049 0.00028 0.00044 -0.00030 185 4YZ 0.00061 0.00299 -0.00240 0.00103 -0.00052 186 22 H 1S 0.01225 -0.00076 0.00418 -0.00346 0.00043 187 2S 0.02403 0.00972 -0.00721 -0.00561 0.00070 188 23 H 1S 0.00568 -0.00940 0.00565 0.00242 0.00013 189 2S -0.00489 -0.01304 0.01770 0.00650 0.00011 76 77 78 79 80 76 4ZZ 0.00166 77 4XY 0.00042 0.00146 78 4XZ 0.00048 -0.00038 0.00147 79 4YZ 0.00006 0.00045 -0.00023 0.00192 80 8 H 1S 0.00727 0.00491 0.00219 0.01375 0.21549 81 2S 0.00780 0.00503 0.00106 0.00999 0.15285 82 9 C 1S 0.00346 0.00007 0.00133 0.00081 0.01654 83 2S -0.00793 -0.00037 -0.00307 -0.00171 -0.03648 84 2PX 0.00233 0.01259 0.00017 -0.00512 0.00832 85 2PY 0.01007 -0.00563 0.00448 -0.00037 0.04030 86 2PZ -0.00379 -0.00419 -0.00034 0.01435 0.00080 87 3S -0.00858 -0.00612 -0.00377 -0.00373 -0.06701 88 3PX 0.00231 0.00720 0.00085 -0.00559 -0.00166 89 3PY 0.00223 -0.00241 0.00203 0.00309 0.02501 90 3PZ -0.00162 -0.00480 0.00145 0.00723 0.00188 91 4XX 0.00024 0.00016 0.00000 0.00047 0.00286 92 4YY -0.00026 -0.00009 0.00023 -0.00007 0.00067 93 4ZZ 0.00074 -0.00004 0.00019 -0.00022 0.00200 94 4XY 0.00004 0.00000 -0.00036 0.00055 0.00225 95 4XZ 0.00019 0.00036 0.00004 0.00017 0.00135 96 4YZ 0.00022 0.00055 -0.00017 0.00062 0.00732 97 10 H 1S 0.00200 -0.00225 0.00135 -0.00732 -0.01120 98 2S 0.00396 -0.00105 0.00287 -0.00649 -0.00665 99 11 H 1S -0.00023 0.00116 -0.00024 -0.00057 -0.00202 100 2S -0.00083 0.00147 -0.00089 -0.00104 -0.00894 101 12 H 1S -0.00055 0.00137 -0.00012 -0.00127 -0.00805 102 2S -0.00050 0.00017 0.00046 -0.00062 -0.00416 103 13 C 1S -0.00049 -0.00020 0.00000 0.00011 -0.00132 104 2S 0.00104 0.00069 -0.00019 -0.00086 0.00099 105 2PX 0.00049 0.00069 -0.00064 -0.00045 -0.00111 106 2PY -0.00051 0.00008 -0.00001 -0.00028 -0.00171 107 2PZ -0.00123 -0.00080 0.00047 0.00108 -0.00124 108 3S 0.00204 0.00000 0.00124 0.00020 0.01424 109 3PX 0.00013 0.00060 -0.00079 0.00027 0.00071 110 3PY -0.00008 0.00040 -0.00020 -0.00075 -0.00473 111 3PZ -0.00077 -0.00015 -0.00018 0.00029 -0.00305 112 4XX -0.00004 0.00007 -0.00003 -0.00007 -0.00050 113 4YY -0.00001 0.00012 -0.00006 -0.00013 -0.00037 114 4ZZ -0.00004 -0.00024 0.00009 0.00020 0.00053 115 4XY 0.00004 0.00000 0.00003 -0.00001 0.00014 116 4XZ 0.00010 0.00029 -0.00008 -0.00030 -0.00044 117 4YZ -0.00001 -0.00005 -0.00005 0.00005 0.00009 118 14 H 1S 0.00031 0.00088 -0.00045 -0.00090 -0.00257 119 2S 0.00002 0.00118 -0.00037 -0.00185 -0.00622 120 15 H 1S -0.00055 -0.00128 0.00051 0.00126 0.00248 121 2S -0.00111 -0.00256 0.00036 0.00282 0.00447 122 16 C 1S -0.00062 -0.00037 0.00066 0.00023 0.00045 123 2S 0.00051 0.00055 -0.00101 -0.00046 0.00109 124 2PX 0.00050 -0.00007 -0.00114 0.00049 0.00161 125 2PY 0.00048 0.00037 0.00007 -0.00025 -0.00109 126 2PZ -0.00154 -0.00068 0.00209 0.00104 -0.00103 127 3S 0.00032 0.00252 -0.00127 -0.00140 -0.00629 128 3PX -0.00056 -0.00074 -0.00019 0.00029 -0.00653 129 3PY 0.00096 0.00040 0.00011 -0.00086 -0.00366 130 3PZ -0.00250 -0.00078 0.00054 0.00121 -0.00270 131 4XX 0.00005 -0.00009 0.00012 0.00013 0.00098 132 4YY 0.00005 0.00006 0.00001 -0.00004 0.00039 133 4ZZ -0.00017 0.00003 -0.00016 0.00000 -0.00090 134 4XY 0.00000 0.00001 0.00005 0.00000 0.00011 135 4XZ 0.00017 0.00001 -0.00002 0.00001 0.00130 136 4YZ 0.00005 0.00004 -0.00003 -0.00004 0.00010 137 17 H 1S 0.00078 -0.00019 -0.00020 0.00044 0.00507 138 2S 0.00304 -0.00010 0.00037 -0.00013 0.01532 139 18 H 1S -0.00121 -0.00009 0.00067 0.00002 -0.00511 140 2S -0.00139 -0.00071 0.00051 0.00017 -0.01065 141 19 O 1S -0.00041 -0.00019 0.00019 -0.00025 -0.00352 142 2S 0.00103 0.00005 -0.00040 0.00048 0.00990 143 2PX -0.00311 -0.00571 -0.00061 -0.00497 -0.02878 144 2PY -0.00022 -0.00352 0.00129 -0.00300 -0.01996 145 2PZ 0.00376 -0.00395 0.00219 -0.00360 -0.00586 146 3S 0.00163 0.00090 -0.00219 0.00023 0.01898 147 3PX -0.00235 -0.00407 -0.00033 -0.00223 -0.02012 148 3PY -0.00031 -0.00219 0.00114 -0.00193 -0.01569 149 3PZ 0.00284 -0.00122 0.00133 -0.00308 -0.00329 150 4XX -0.00001 -0.00046 0.00004 0.00020 -0.00004 151 4YY 0.00004 0.00039 0.00013 0.00029 0.00060 152 4ZZ -0.00004 -0.00010 -0.00003 -0.00046 -0.00074 153 4XY -0.00018 0.00033 -0.00009 0.00023 -0.00076 154 4XZ -0.00014 0.00002 -0.00007 -0.00020 -0.00092 155 4YZ -0.00037 0.00037 -0.00016 -0.00002 -0.00110 156 20 O 1S -0.00015 0.00471 -0.00482 0.00418 0.01458 157 2S 0.00085 -0.01094 0.01112 -0.00916 -0.02981 158 2PX -0.01394 0.00470 -0.02047 0.01403 0.01400 159 2PY 0.00483 0.01114 0.01396 0.00988 0.01736 160 2PZ 0.02319 0.01508 -0.00360 -0.00086 0.04332 161 3S -0.00054 -0.01372 0.00833 -0.01643 -0.07740 162 3PX -0.01121 0.00028 -0.01239 0.00876 0.00237 163 3PY 0.00301 0.00645 0.00951 0.00553 0.00923 164 3PZ 0.01586 0.00909 -0.00057 -0.00239 0.03206 165 4XX 0.00032 -0.00036 0.00026 0.00009 0.00288 166 4YY 0.00021 0.00086 0.00067 0.00082 0.00091 167 4ZZ -0.00011 0.00000 -0.00029 0.00035 0.00570 168 4XY -0.00031 0.00003 -0.00095 0.00054 0.00313 169 4XZ -0.00014 -0.00023 0.00045 0.00007 0.00366 170 4YZ 0.00112 0.00036 -0.00013 0.00011 0.00319 171 21 C 1S -0.00113 -0.00146 -0.00001 -0.00168 -0.00735 172 2S 0.00264 0.00346 0.00075 0.00394 0.02026 173 2PX -0.00371 -0.00387 -0.00315 -0.00431 -0.01911 174 2PY -0.00408 -0.00847 -0.00029 -0.00716 -0.03007 175 2PZ -0.00353 -0.00433 -0.00326 -0.00376 -0.01935 176 3S 0.00211 0.00259 -0.00119 0.00486 0.02999 177 3PX -0.00287 -0.00192 -0.00119 -0.00177 -0.01339 178 3PY -0.00153 -0.00349 0.00166 -0.00356 -0.02408 179 3PZ 0.00096 -0.00042 0.00022 -0.00290 -0.00663 180 4XX 0.00058 0.00016 0.00060 -0.00033 -0.00057 181 4YY 0.00040 0.00003 -0.00024 -0.00008 0.00081 182 4ZZ -0.00110 -0.00034 -0.00016 0.00022 -0.00195 183 4XY 0.00069 0.00038 0.00063 -0.00005 0.00002 184 4XZ 0.00005 0.00031 0.00052 0.00015 -0.00069 185 4YZ -0.00028 0.00013 0.00022 0.00040 -0.00063 186 22 H 1S 0.00137 0.00038 0.00037 -0.00170 -0.00083 187 2S 0.00375 0.00106 0.00177 -0.00353 -0.00207 188 23 H 1S -0.00360 -0.00183 -0.00183 0.00070 -0.00729 189 2S -0.00765 -0.00380 -0.00289 0.00148 -0.01839 81 82 83 84 85 81 2S 0.12397 82 9 C 1S 0.02040 2.05255 83 2S -0.04063 -0.06339 0.33288 84 2PX 0.02370 0.01203 -0.01861 0.34621 85 2PY 0.06419 0.00506 -0.01303 -0.04015 0.43070 86 2PZ 0.00812 0.01511 -0.02721 -0.02221 -0.02891 87 3S -0.06604 -0.17203 0.27247 -0.09834 0.01737 88 3PX 0.00133 0.01878 -0.03665 0.16687 -0.03759 89 3PY 0.02217 0.00736 -0.00397 -0.05104 0.12294 90 3PZ -0.00048 0.00255 -0.01649 -0.08141 0.01244 91 4XX 0.00382 -0.01177 -0.01308 0.01164 0.00701 92 4YY -0.00248 -0.01725 -0.00102 -0.00623 -0.01259 93 4ZZ 0.00396 -0.01571 -0.00410 -0.00185 0.01309 94 4XY 0.00105 0.00020 -0.00034 0.00113 0.00496 95 4XZ 0.00287 -0.00345 0.00809 0.01110 0.00916 96 4YZ 0.00649 0.00424 -0.00860 0.01262 -0.00768 97 10 H 1S -0.00665 -0.06820 0.13566 -0.06571 0.16920 98 2S 0.00087 -0.02048 0.04650 -0.03958 0.13844 99 11 H 1S -0.00285 0.00408 -0.00633 0.01726 -0.01446 100 2S -0.01062 0.00291 -0.00296 0.02258 -0.01731 101 12 H 1S -0.00435 -0.00154 0.00206 0.00479 -0.00970 102 2S -0.00116 -0.00261 0.00376 -0.00464 -0.01643 103 13 C 1S -0.00232 -0.00160 0.00232 -0.00601 0.00138 104 2S 0.00125 0.00237 -0.00724 0.01600 -0.00411 105 2PX -0.00626 0.00275 -0.00839 0.01449 -0.00285 106 2PY -0.00757 -0.00037 -0.00112 -0.00147 0.00184 107 2PZ -0.00090 -0.00219 0.01167 -0.01969 0.00129 108 3S 0.01824 0.00255 -0.00748 0.01136 0.00172 109 3PX -0.00230 0.00447 -0.00430 0.01167 -0.00523 110 3PY -0.00674 -0.00152 -0.00070 0.00823 0.00237 111 3PZ -0.00337 -0.00311 0.00600 -0.00175 -0.00096 112 4XX -0.00091 -0.00041 0.00046 0.00106 0.00006 113 4YY -0.00020 0.00002 -0.00044 0.00241 -0.00090 114 4ZZ 0.00066 -0.00071 0.00039 -0.00460 0.00118 115 4XY -0.00005 0.00011 -0.00043 0.00026 0.00006 116 4XZ -0.00083 0.00080 -0.00161 0.00571 -0.00109 117 4YZ 0.00029 -0.00005 0.00026 -0.00064 0.00024 118 14 H 1S -0.00697 0.00211 -0.00548 0.01758 -0.00282 119 2S -0.01089 0.00287 -0.00627 0.01630 -0.00554 120 15 H 1S 0.00465 -0.00263 0.00805 -0.02530 0.00457 121 2S 0.00591 -0.00281 0.01140 -0.05155 0.00982 122 16 C 1S 0.00048 -0.00135 0.00251 -0.00749 0.00026 123 2S 0.00573 0.00331 -0.00446 0.01643 -0.00226 124 2PX 0.00505 0.00010 -0.00034 -0.00554 0.00294 125 2PY 0.00098 0.00131 -0.00181 0.00835 -0.00295 126 2PZ -0.00802 -0.00447 0.00621 -0.02317 -0.00041 127 3S -0.00089 0.00485 -0.00904 0.04192 0.00884 128 3PX -0.00371 -0.00199 0.00102 -0.01623 0.00246 129 3PY -0.00288 -0.00085 0.00100 0.00750 -0.00146 130 3PZ -0.00756 -0.00127 0.00195 -0.01814 -0.00012 131 4XX 0.00068 -0.00017 0.00043 -0.00142 -0.00011 132 4YY 0.00064 0.00005 -0.00014 0.00112 -0.00098 133 4ZZ -0.00135 0.00010 -0.00004 -0.00045 0.00111 134 4XY -0.00020 -0.00010 -0.00004 0.00026 -0.00047 135 4XZ 0.00175 0.00018 -0.00024 0.00165 -0.00062 136 4YZ 0.00041 0.00019 0.00007 0.00050 -0.00021 137 17 H 1S 0.00721 0.00009 0.00017 -0.00264 0.00031 138 2S 0.01712 -0.00157 0.00337 0.00526 -0.00815 139 18 H 1S -0.00977 -0.00124 0.00104 -0.00605 0.00206 140 2S -0.01718 -0.00321 0.00341 -0.02198 0.00740 141 19 O 1S -0.00324 0.00537 -0.00687 -0.02953 -0.00841 142 2S 0.00967 -0.00988 0.01073 0.06593 0.03095 143 2PX -0.05949 0.05683 -0.12361 -0.16693 -0.10827 144 2PY -0.04326 0.02548 -0.05165 -0.09862 -0.03173 145 2PZ 0.00657 0.03477 -0.06519 -0.17836 -0.07011 146 3S 0.01364 0.01404 -0.02641 0.06860 -0.04043 147 3PX -0.04088 0.02658 -0.06226 -0.10154 -0.05729 148 3PY -0.03097 0.01946 -0.03878 -0.07145 -0.02507 149 3PZ 0.00722 0.01512 -0.02655 -0.08266 -0.04075 150 4XX 0.00016 -0.00369 0.00605 -0.00641 0.00823 151 4YY 0.00203 -0.00126 0.00120 0.00465 0.00050 152 4ZZ -0.00140 -0.00089 0.00060 0.00146 0.00487 153 4XY 0.00066 -0.00464 0.00907 0.00889 -0.00340 154 4XZ -0.00084 -0.00489 0.00780 0.00431 0.00310 155 4YZ -0.00143 -0.00277 0.00504 0.01130 -0.00410 156 20 O 1S 0.01571 -0.00177 0.00495 0.00446 -0.00162 157 2S -0.03187 0.00716 -0.01548 -0.01396 0.01727 158 2PX 0.01597 -0.01256 0.02727 -0.07077 -0.03230 159 2PY 0.02197 0.02271 -0.05458 -0.02755 0.05833 160 2PZ 0.07309 0.00199 -0.00189 0.04870 -0.05124 161 3S -0.06865 -0.00338 -0.00398 -0.01642 -0.03057 162 3PX -0.00175 -0.00941 0.02046 -0.05944 -0.01727 163 3PY 0.01054 0.01410 -0.03728 -0.01911 0.03996 164 3PZ 0.04918 0.00235 -0.00387 0.04773 -0.04116 165 4XX 0.00109 0.00027 0.00014 -0.00368 0.00416 166 4YY 0.00186 0.00139 -0.00234 -0.00091 0.00258 167 4ZZ 0.00403 0.00102 -0.00120 0.00256 0.00250 168 4XY 0.00327 0.00070 -0.00154 -0.00302 0.00608 169 4XZ 0.00123 -0.00006 0.00020 0.00117 -0.00136 170 4YZ 0.00428 0.00092 -0.00213 -0.00170 0.00473 171 21 C 1S -0.00777 -0.00316 0.00630 0.00913 -0.01013 172 2S 0.02246 0.00672 -0.01756 -0.02191 0.03218 173 2PX -0.02697 -0.01114 0.02806 0.02079 -0.01614 174 2PY -0.03202 0.00217 -0.00474 -0.03531 -0.02090 175 2PZ -0.03246 -0.00867 0.02121 0.03432 -0.02129 176 3S 0.02716 0.00988 -0.01226 -0.04432 0.05396 177 3PX -0.01775 -0.00779 0.01317 0.01209 -0.01700 178 3PY -0.02345 0.00139 -0.00393 -0.03155 -0.00044 179 3PZ -0.00697 -0.00626 0.01180 0.03283 -0.02178 180 4XX 0.00090 -0.00162 0.00400 0.00735 0.00167 181 4YY 0.00129 0.00217 -0.00464 -0.00888 -0.00517 182 4ZZ -0.00371 -0.00094 0.00176 0.00479 0.00206 183 4XY -0.00015 0.00103 -0.00239 -0.00015 0.00067 184 4XZ 0.00044 -0.00005 0.00046 0.00444 -0.00026 185 4YZ -0.00038 0.00000 0.00012 -0.00418 0.00250 186 22 H 1S 0.00156 -0.00481 0.01265 0.02127 0.00579 187 2S 0.00583 -0.00436 0.01311 0.04174 -0.00554 188 23 H 1S -0.01728 -0.00289 0.00540 0.00914 0.00538 189 2S -0.03271 -0.00328 0.00505 -0.00170 0.00261 86 87 88 89 90 86 2PZ 0.37882 87 3S -0.02416 0.30238 88 3PX -0.08371 -0.06511 0.10752 89 3PY 0.01636 -0.00109 -0.03278 0.05313 90 3PZ 0.16317 0.01250 -0.06593 0.02382 0.09326 91 4XX 0.01131 -0.01110 0.00269 0.00135 0.00336 92 4YY -0.00557 -0.00002 0.00019 -0.00171 -0.00081 93 4ZZ -0.00482 -0.00313 -0.00075 0.00225 -0.00239 94 4XY 0.01134 -0.00070 -0.00125 0.00301 0.00445 95 4XZ 0.00702 0.00261 0.00148 0.00128 -0.00019 96 4YZ 0.00937 -0.01358 0.00464 -0.00212 0.00057 97 10 H 1S -0.19078 0.13823 -0.01463 0.04024 -0.06420 98 2S -0.15451 0.05310 0.00285 0.02942 -0.05323 99 11 H 1S -0.00486 -0.02949 0.01402 0.00485 -0.00815 100 2S -0.01181 -0.02846 0.01788 0.00477 -0.01338 101 12 H 1S -0.00401 0.02037 0.00386 -0.01137 -0.00076 102 2S 0.00638 0.02623 -0.00368 -0.01246 0.00671 103 13 C 1S 0.00522 0.00606 -0.00470 0.00098 0.00664 104 2S -0.01807 -0.00124 0.01726 -0.01048 -0.00698 105 2PX -0.01389 -0.00166 0.02393 -0.00749 -0.00779 106 2PY -0.00169 0.00812 -0.00042 -0.00131 0.00013 107 2PZ 0.01864 -0.01872 -0.03174 0.02065 0.00119 108 3S -0.00088 0.00822 0.00614 -0.01295 0.00620 109 3PX 0.00415 -0.00074 0.01151 -0.00524 -0.00038 110 3PY -0.00977 0.00021 0.00630 -0.00020 -0.00482 111 3PZ 0.00680 -0.00599 -0.01038 0.00827 -0.00124 112 4XX -0.00135 0.00009 0.00075 0.00012 -0.00115 113 4YY -0.00246 -0.00193 0.00187 -0.00015 -0.00175 114 4ZZ 0.00367 0.00176 -0.00344 0.00076 0.00268 115 4XY -0.00017 -0.00003 0.00086 -0.00052 -0.00002 116 4XZ -0.00603 -0.00100 0.00534 -0.00189 -0.00366 117 4YZ 0.00063 -0.00124 -0.00131 0.00081 -0.00021 118 14 H 1S -0.01903 -0.00477 0.02015 -0.00650 -0.01303 119 2S -0.03807 -0.01426 0.02389 -0.00533 -0.02558 120 15 H 1S 0.02413 -0.00338 -0.03165 0.01293 0.01169 121 2S 0.05074 0.00314 -0.05085 0.02065 0.02778 122 16 C 1S 0.00676 0.00525 -0.00501 0.00098 0.00473 123 2S -0.01383 -0.02179 0.00780 0.00160 -0.01516 124 2PX 0.00340 -0.00053 -0.01195 0.00919 0.00205 125 2PY -0.00670 -0.00379 0.01242 -0.00419 -0.00047 126 2PZ 0.01780 0.04389 -0.01016 -0.00923 0.02307 127 3S -0.03613 -0.04201 0.02840 0.00534 -0.03139 128 3PX 0.00601 0.00318 -0.01262 0.00702 0.00618 129 3PY -0.01048 -0.00214 0.00969 -0.00077 -0.00395 130 3PZ 0.01476 0.02033 -0.00942 -0.00151 0.01531 131 4XX 0.00136 0.00139 -0.00147 0.00037 0.00129 132 4YY -0.00090 0.00026 0.00079 -0.00090 -0.00035 133 4ZZ 0.00048 -0.00033 0.00014 0.00036 -0.00008 134 4XY -0.00017 0.00040 0.00082 -0.00055 0.00005 135 4XZ -0.00135 -0.00187 0.00007 0.00044 -0.00093 136 4YZ -0.00023 -0.00164 -0.00037 0.00061 -0.00080 137 17 H 1S 0.00231 0.00045 -0.00973 0.00532 0.00139 138 2S -0.00187 0.00730 -0.00637 -0.00234 0.00014 139 18 H 1S 0.00384 0.01568 0.00285 -0.00665 0.00496 140 2S 0.01342 0.02780 -0.00369 -0.00430 0.01380 141 19 O 1S -0.02341 0.03365 0.00189 -0.00926 0.00881 142 2S 0.05396 -0.08565 -0.00925 0.02010 -0.02161 143 2PX -0.18560 -0.03605 -0.02842 -0.01432 -0.03341 144 2PY -0.06630 -0.06384 0.00553 0.04340 -0.00081 145 2PZ -0.08072 -0.07377 -0.06529 -0.02437 -0.03147 146 3S 0.04689 -0.14501 -0.00221 0.00576 -0.03622 147 3PX -0.09088 -0.00386 -0.02098 -0.00217 -0.00671 148 3PY -0.04914 -0.04535 0.00213 0.02759 -0.00144 149 3PZ -0.05659 -0.04401 -0.02602 -0.01818 -0.02935 150 4XX 0.00739 0.00707 -0.00484 0.00343 0.00474 151 4YY 0.00290 0.00255 0.00001 -0.00238 0.00049 152 4ZZ -0.00969 0.00268 0.00309 0.00096 -0.00347 153 4XY 0.01056 0.00459 0.00132 -0.00224 0.00177 154 4XZ -0.00128 0.00512 0.00089 0.00065 -0.00175 155 4YZ 0.00184 0.00392 0.00492 -0.00177 -0.00035 156 20 O 1S 0.00858 -0.01912 -0.00040 0.00866 0.00034 157 2S -0.01590 0.03953 -0.00018 -0.01381 0.00415 158 2PX 0.04712 0.05189 -0.06279 0.00293 0.01592 159 2PY -0.01346 -0.11866 0.01224 0.07006 0.02566 160 2PZ -0.05767 -0.02256 0.04580 -0.04206 -0.04493 161 3S -0.06696 0.06991 0.00818 -0.04760 -0.02588 162 3PX 0.04762 0.04012 -0.05124 0.00649 0.02007 163 3PY -0.01437 -0.07833 0.00944 0.04593 0.01464 164 3PZ -0.05145 -0.02361 0.03962 -0.03261 -0.03820 165 4XX 0.00503 0.00129 -0.00203 0.00205 0.00335 166 4YY 0.00125 -0.00668 -0.00009 0.00370 0.00190 167 4ZZ -0.00056 -0.00190 0.00056 0.00107 -0.00081 168 4XY 0.00086 0.00119 -0.00307 0.00152 0.00019 169 4XZ 0.00027 -0.00024 0.00084 0.00009 0.00043 170 4YZ -0.00040 -0.00089 -0.00049 0.00056 -0.00013 171 21 C 1S 0.00381 0.00669 0.00601 -0.00710 0.00104 172 2S -0.01022 -0.01117 -0.01084 0.01567 0.00196 173 2PX 0.02271 0.04028 0.01474 -0.00224 0.01112 174 2PY -0.03814 0.01438 -0.02862 -0.02780 -0.02414 175 2PZ 0.00270 0.03383 0.02619 -0.00358 -0.00501 176 3S -0.00800 0.00698 -0.01789 0.02482 0.01202 177 3PX 0.01129 0.01714 0.00544 -0.00311 0.00396 178 3PY -0.03294 0.00616 -0.00958 -0.00234 -0.00880 179 3PZ -0.00870 0.00195 0.02106 -0.01080 -0.01369 180 4XX 0.00611 0.00033 0.00299 -0.00046 0.00146 181 4YY -0.00718 -0.00421 -0.00355 -0.00211 -0.00332 182 4ZZ 0.00340 0.00360 0.00141 0.00190 0.00199 183 4XY -0.00422 -0.00110 0.00345 0.00190 0.00079 184 4XZ 0.00260 -0.00244 0.00084 -0.00049 0.00027 185 4YZ 0.00145 -0.00005 -0.00060 0.00299 0.00240 186 22 H 1S 0.01276 0.00897 0.01226 0.00076 0.00418 187 2S 0.00479 -0.00498 0.02404 -0.00972 -0.00721 188 23 H 1S 0.00812 0.02075 0.00567 0.00940 0.00565 189 2S 0.02479 0.03060 -0.00489 0.01304 0.01770 91 92 93 94 95 91 4XX 0.00284 92 4YY -0.00081 0.00124 93 4ZZ -0.00057 -0.00025 0.00166 94 4XY 0.00068 -0.00016 -0.00042 0.00146 95 4XZ 0.00036 -0.00086 0.00048 0.00038 0.00147 96 4YZ 0.00059 -0.00001 -0.00006 0.00045 0.00023 97 10 H 1S -0.01030 -0.00133 0.00728 -0.00491 0.00219 98 2S -0.00710 -0.00114 0.00780 -0.00503 0.00106 99 11 H 1S 0.00033 0.00113 -0.00055 -0.00137 -0.00012 100 2S -0.00067 0.00161 -0.00050 -0.00017 0.00046 101 12 H 1S -0.00022 0.00017 -0.00023 -0.00116 -0.00024 102 2S 0.00028 0.00015 -0.00083 -0.00147 -0.00089 103 13 C 1S -0.00063 0.00003 -0.00062 0.00037 0.00066 104 2S 0.00056 -0.00028 0.00051 -0.00055 -0.00101 105 2PX 0.00092 -0.00017 0.00050 0.00007 -0.00114 106 2PY -0.00003 -0.00039 -0.00048 0.00037 -0.00007 107 2PZ -0.00036 0.00086 -0.00154 0.00068 0.00209 108 3S 0.00265 -0.00173 0.00031 -0.00252 -0.00127 109 3PX 0.00163 -0.00055 -0.00056 0.00074 -0.00019 110 3PY 0.00103 -0.00030 -0.00096 0.00040 -0.00011 111 3PZ 0.00221 -0.00003 -0.00250 0.00077 0.00054 112 4XX -0.00015 0.00004 0.00005 0.00009 0.00012 113 4YY -0.00006 0.00009 0.00005 -0.00006 0.00001 114 4ZZ 0.00024 -0.00008 -0.00017 -0.00003 -0.00016 115 4XY 0.00009 -0.00002 0.00000 0.00001 -0.00005 116 4XZ -0.00014 0.00004 0.00017 -0.00001 -0.00002 117 4YZ 0.00006 -0.00002 -0.00005 0.00004 0.00003 118 14 H 1S -0.00031 0.00002 0.00078 0.00019 -0.00020 119 2S -0.00458 0.00154 0.00305 0.00009 0.00037 120 15 H 1S 0.00042 -0.00006 -0.00121 0.00009 0.00067 121 2S 0.00044 -0.00015 -0.00139 0.00071 0.00051 122 16 C 1S 0.00003 -0.00008 -0.00049 0.00020 0.00000 123 2S 0.00002 0.00002 0.00104 -0.00069 -0.00019 124 2PX -0.00010 -0.00039 0.00049 -0.00069 -0.00064 125 2PY -0.00020 0.00053 0.00051 0.00008 0.00001 126 2PZ -0.00037 0.00052 -0.00123 0.00080 0.00047 127 3S -0.00109 0.00032 0.00204 0.00000 0.00124 128 3PX -0.00048 0.00016 0.00013 -0.00060 -0.00079 129 3PY -0.00025 0.00050 0.00008 0.00040 0.00020 130 3PZ -0.00021 0.00046 -0.00077 0.00015 -0.00018 131 4XX 0.00000 0.00000 -0.00004 -0.00007 -0.00003 132 4YY 0.00006 -0.00001 -0.00001 -0.00012 -0.00006 133 4ZZ 0.00003 -0.00001 -0.00004 0.00024 0.00009 134 4XY 0.00005 0.00002 -0.00004 0.00000 -0.00003 135 4XZ 0.00004 -0.00006 0.00010 -0.00029 -0.00008 136 4YZ -0.00002 0.00002 0.00001 -0.00005 0.00005 137 17 H 1S 0.00007 -0.00030 0.00031 -0.00088 -0.00045 138 2S 0.00073 -0.00071 0.00002 -0.00118 -0.00037 139 18 H 1S -0.00012 0.00032 -0.00055 0.00128 0.00051 140 2S 0.00000 0.00033 -0.00111 0.00256 0.00036 141 19 O 1S -0.00408 0.00187 -0.00015 -0.00472 -0.00482 142 2S 0.01019 -0.00416 0.00085 0.01094 0.01112 143 2PX 0.00967 0.00837 -0.01393 -0.00470 -0.02047 144 2PY -0.01247 0.01670 -0.00483 0.01114 -0.01396 145 2PZ -0.02966 0.00734 0.02319 -0.01508 -0.00360 146 3S 0.00915 -0.00037 -0.00055 0.01372 0.00833 147 3PX 0.00838 0.00484 -0.01120 -0.00028 -0.01239 148 3PY -0.00827 0.01109 -0.00301 0.00645 -0.00952 149 3PZ -0.02041 0.00453 0.01586 -0.00910 -0.00057 150 4XX -0.00053 -0.00009 0.00032 0.00036 0.00026 151 4YY 0.00073 -0.00086 0.00021 -0.00086 0.00067 152 4ZZ -0.00006 0.00012 -0.00011 0.00000 -0.00029 153 4XY -0.00044 -0.00033 0.00031 0.00003 0.00095 154 4XZ 0.00015 -0.00020 -0.00014 0.00023 0.00045 155 4YZ 0.00104 -0.00016 -0.00112 0.00036 0.00013 156 20 O 1S 0.00017 -0.00113 -0.00041 0.00019 0.00019 157 2S -0.00013 0.00172 0.00103 -0.00005 -0.00040 158 2PX 0.00181 -0.00322 -0.00312 0.00571 -0.00061 159 2PY -0.00128 0.00525 0.00022 -0.00352 -0.00129 160 2PZ -0.00149 -0.00191 0.00376 0.00395 0.00219 161 3S -0.00333 0.00284 0.00163 -0.00090 -0.00219 162 3PX 0.00099 -0.00167 -0.00235 0.00407 -0.00033 163 3PY -0.00137 0.00393 0.00032 -0.00219 -0.00114 164 3PZ -0.00131 -0.00071 0.00283 0.00122 0.00133 165 4XX -0.00005 0.00009 -0.00001 0.00046 0.00004 166 4YY 0.00012 0.00005 0.00004 -0.00039 0.00013 167 4ZZ 0.00028 -0.00010 -0.00004 0.00010 -0.00003 168 4XY 0.00034 -0.00045 0.00018 0.00033 0.00009 169 4XZ -0.00007 0.00027 -0.00014 -0.00002 -0.00007 170 4YZ 0.00012 -0.00028 0.00037 0.00037 0.00016 171 21 C 1S -0.00035 0.00097 -0.00113 0.00146 -0.00001 172 2S 0.00108 -0.00241 0.00264 -0.00346 0.00075 173 2PX -0.00362 0.00310 -0.00371 0.00387 -0.00315 174 2PY -0.00023 -0.00266 0.00409 -0.00847 0.00029 175 2PZ -0.00250 0.00292 -0.00353 0.00433 -0.00327 176 3S -0.00051 -0.00182 0.00211 -0.00259 -0.00119 177 3PX 0.00005 0.00128 -0.00287 0.00192 -0.00119 178 3PY -0.00246 0.00101 0.00153 -0.00349 -0.00166 179 3PZ -0.00320 0.00132 0.00096 0.00042 0.00022 180 4XX -0.00073 -0.00007 0.00058 -0.00016 0.00060 181 4YY -0.00023 0.00019 0.00040 -0.00003 -0.00024 182 4ZZ 0.00112 -0.00013 -0.00110 0.00034 -0.00016 183 4XY 0.00018 0.00054 -0.00069 0.00038 -0.00063 184 4XZ 0.00044 -0.00030 0.00005 -0.00031 0.00052 185 4YZ -0.00103 0.00052 0.00027 0.00013 -0.00022 186 22 H 1S -0.00346 0.00043 0.00137 -0.00038 0.00037 187 2S -0.00561 0.00070 0.00374 -0.00106 0.00177 188 23 H 1S 0.00242 0.00013 -0.00360 0.00183 -0.00183 189 2S 0.00650 0.00011 -0.00765 0.00380 -0.00289 96 97 98 99 100 96 4YZ 0.00192 97 10 H 1S -0.01375 0.21549 98 2S -0.00999 0.15285 0.12396 99 11 H 1S 0.00127 -0.00804 -0.00434 0.21714 100 2S 0.00062 -0.00415 -0.00116 0.17586 0.16496 101 12 H 1S 0.00057 -0.00202 -0.00284 0.00159 -0.00152 102 2S 0.00104 -0.00894 -0.01063 -0.00152 -0.00431 103 13 C 1S -0.00023 0.00046 0.00048 0.01166 0.01409 104 2S 0.00046 0.00109 0.00573 -0.02374 -0.02636 105 2PX -0.00049 0.00160 0.00505 0.00669 0.01509 106 2PY -0.00025 0.00109 -0.00098 -0.03133 -0.05915 107 2PZ -0.00104 -0.00102 -0.00801 0.03240 0.06669 108 3S 0.00140 -0.00630 -0.00091 -0.06427 -0.06879 109 3PX -0.00029 -0.00653 -0.00371 0.00614 0.00962 110 3PY -0.00086 0.00366 0.00287 -0.00753 -0.01769 111 3PZ -0.00121 -0.00270 -0.00755 0.02545 0.03802 112 4XX -0.00013 0.00098 0.00068 -0.00156 -0.00043 113 4YY 0.00004 0.00039 0.00064 0.00650 0.00718 114 4ZZ 0.00000 -0.00090 -0.00135 -0.00183 -0.00457 115 4XY 0.00000 -0.00011 0.00020 -0.00121 -0.00058 116 4XZ -0.00001 0.00130 0.00175 -0.00093 -0.00158 117 4YZ -0.00004 -0.00010 -0.00041 -0.00479 -0.00206 118 14 H 1S -0.00044 0.00507 0.00721 -0.01340 -0.00728 119 2S 0.00013 0.01533 0.01713 -0.01058 -0.00004 120 15 H 1S -0.00002 -0.00511 -0.00977 -0.00897 -0.00497 121 2S -0.00017 -0.01065 -0.01717 -0.00567 -0.00228 122 16 C 1S -0.00011 -0.00132 -0.00232 -0.00717 -0.00907 123 2S 0.00086 0.00099 0.00125 0.01458 0.01876 124 2PX 0.00045 -0.00111 -0.00626 -0.00151 -0.00485 125 2PY -0.00028 0.00171 0.00757 0.03618 0.06045 126 2PZ -0.00108 -0.00124 -0.00091 -0.00435 -0.01995 127 3S -0.00020 0.01425 0.01825 0.04598 0.05206 128 3PX -0.00027 0.00070 -0.00230 -0.00396 -0.00610 129 3PY -0.00075 0.00473 0.00674 0.03698 0.04915 130 3PZ -0.00029 -0.00305 -0.00338 -0.00020 -0.00659 131 4XX 0.00007 -0.00050 -0.00091 -0.00081 -0.00228 132 4YY 0.00013 -0.00037 -0.00020 -0.00011 0.00023 133 4ZZ -0.00020 0.00053 0.00066 -0.00001 0.00044 134 4XY -0.00001 -0.00014 0.00005 0.00030 0.00036 135 4XZ 0.00030 -0.00044 -0.00083 -0.00020 -0.00044 136 4YZ 0.00005 -0.00009 -0.00029 0.00198 0.00306 137 17 H 1S 0.00090 -0.00257 -0.00697 -0.00724 -0.01829 138 2S 0.00185 -0.00622 -0.01089 -0.01154 -0.02513 139 18 H 1S -0.00126 0.00248 0.00465 -0.00529 -0.01306 140 2S -0.00282 0.00447 0.00591 -0.01224 -0.01807 141 19 O 1S -0.00418 0.01458 0.01572 0.00030 -0.00252 142 2S 0.00916 -0.02981 -0.03188 -0.00116 0.00539 143 2PX -0.01404 0.01401 0.01598 0.00313 -0.00053 144 2PY 0.00988 -0.01735 -0.02196 -0.00246 0.00903 145 2PZ 0.00087 0.04332 0.07309 -0.00082 -0.00039 146 3S 0.01643 -0.07740 -0.06866 0.00162 0.01044 147 3PX -0.00876 0.00237 -0.00175 0.00071 -0.00212 148 3PY 0.00552 -0.00922 -0.01053 -0.00216 0.00530 149 3PZ 0.00239 0.03206 0.04917 0.00107 0.00268 150 4XX -0.00009 0.00288 0.00109 -0.00078 -0.00088 151 4YY -0.00082 0.00091 0.00185 0.00045 -0.00030 152 4ZZ -0.00035 0.00570 0.00403 -0.00011 0.00018 153 4XY 0.00054 -0.00313 -0.00327 -0.00008 0.00009 154 4XZ -0.00007 0.00366 0.00123 -0.00013 0.00014 155 4YZ 0.00011 -0.00319 -0.00428 0.00054 0.00048 156 20 O 1S 0.00025 -0.00352 -0.00324 0.00027 0.00064 157 2S -0.00048 0.00990 0.00967 -0.00065 -0.00182 158 2PX 0.00497 -0.02878 -0.05948 -0.00042 0.00851 159 2PY -0.00300 0.01996 0.04326 -0.00413 -0.00308 160 2PZ 0.00360 -0.00586 0.00656 0.00615 0.00134 161 3S -0.00023 0.01898 0.01363 -0.00284 -0.00272 162 3PX 0.00223 -0.02012 -0.04088 0.00000 0.00714 163 3PY -0.00193 0.01569 0.03098 -0.00403 -0.00308 164 3PZ 0.00308 -0.00329 0.00721 0.00529 0.00040 165 4XX -0.00020 -0.00004 0.00016 -0.00014 0.00008 166 4YY -0.00029 0.00060 0.00204 0.00004 -0.00003 167 4ZZ 0.00046 -0.00074 -0.00140 0.00006 -0.00024 168 4XY 0.00023 0.00076 -0.00066 -0.00017 0.00002 169 4XZ 0.00020 -0.00092 -0.00084 0.00000 -0.00006 170 4YZ -0.00002 0.00109 0.00143 -0.00008 -0.00028 171 21 C 1S 0.00168 -0.00735 -0.00777 0.00003 0.00032 172 2S -0.00394 0.02026 0.02246 -0.00057 -0.00250 173 2PX 0.00431 -0.01911 -0.02698 -0.00048 0.00236 174 2PY -0.00716 0.03006 0.03201 0.00079 -0.00310 175 2PZ 0.00376 -0.01936 -0.03247 0.00233 0.00527 176 3S -0.00486 0.02999 0.02716 -0.00148 -0.00318 177 3PX 0.00177 -0.01339 -0.01775 -0.00031 0.00077 178 3PY -0.00356 0.02407 0.02345 -0.00086 -0.00099 179 3PZ 0.00290 -0.00664 -0.00698 0.00146 0.00219 180 4XX 0.00033 -0.00057 0.00090 -0.00016 -0.00032 181 4YY 0.00008 0.00081 0.00129 0.00008 0.00021 182 4ZZ -0.00022 -0.00195 -0.00371 0.00006 0.00022 183 4XY -0.00005 -0.00002 0.00015 0.00003 -0.00011 184 4XZ -0.00015 -0.00069 0.00044 0.00021 0.00000 185 4YZ 0.00040 0.00063 0.00038 -0.00029 0.00036 186 22 H 1S 0.00170 -0.00083 0.00156 -0.00049 -0.00051 187 2S 0.00353 -0.00207 0.00583 0.00055 0.00036 188 23 H 1S -0.00070 -0.00729 -0.01728 0.00045 0.00163 189 2S -0.00148 -0.01839 -0.03270 0.00001 0.00218 101 102 103 104 105 101 12 H 1S 0.21714 102 2S 0.17586 0.16496 103 13 C 1S -0.00717 -0.00907 2.05092 104 2S 0.01458 0.01876 -0.05341 0.30682 105 2PX -0.00152 -0.00485 -0.00090 0.00094 0.41187 106 2PY -0.03618 -0.06045 -0.00199 0.00122 0.00499 107 2PZ -0.00434 -0.01993 -0.00339 0.00249 -0.00314 108 3S 0.04598 0.05206 -0.18587 0.27976 -0.00647 109 3PX -0.00397 -0.00611 -0.00226 0.00385 0.18596 110 3PY -0.03698 -0.04915 0.00044 0.00253 -0.00075 111 3PZ -0.00019 -0.00658 -0.00163 0.00937 0.00745 112 4XX -0.00081 -0.00228 -0.01787 0.00019 0.01073 113 4YY -0.00011 0.00023 -0.01551 -0.00514 0.00056 114 4ZZ -0.00001 0.00044 -0.01630 -0.00351 -0.01053 115 4XY -0.00029 -0.00036 -0.00056 0.00106 0.01582 116 4XZ -0.00020 -0.00043 0.00050 -0.00110 0.01493 117 4YZ -0.00198 -0.00306 -0.00140 0.00269 0.00003 118 14 H 1S -0.00724 -0.01829 -0.05306 0.10305 0.24408 119 2S -0.01153 -0.02512 -0.00470 0.02007 0.21326 120 15 H 1S -0.00529 -0.01306 -0.05287 0.10196 -0.18018 121 2S -0.01225 -0.01808 -0.00701 0.02105 -0.16488 122 16 C 1S 0.01166 0.01409 0.01015 -0.01941 0.00027 123 2S -0.02374 -0.02635 -0.01941 0.03034 -0.00113 124 2PX 0.00668 0.01507 0.00026 -0.00112 -0.00074 125 2PY 0.03133 0.05917 -0.06234 0.12841 0.00196 126 2PZ 0.03239 0.06668 0.00369 -0.00769 0.00493 127 3S -0.06426 -0.06879 0.00627 0.00956 0.00446 128 3PX 0.00613 0.00961 0.00051 -0.00149 -0.00514 129 3PY 0.00754 0.01769 -0.01397 0.04158 0.00013 130 3PZ 0.02545 0.03802 0.00321 -0.00963 -0.00074 131 4XX -0.00156 -0.00043 0.00206 -0.00506 -0.00023 132 4YY 0.00650 0.00718 -0.00682 0.01180 -0.00037 133 4ZZ -0.00183 -0.00457 0.00208 -0.00477 0.00063 134 4XY 0.00121 0.00058 0.00001 -0.00002 0.01155 135 4XZ -0.00093 -0.00158 -0.00011 0.00018 -0.00064 136 4YZ 0.00478 0.00206 -0.00032 0.00030 -0.00043 137 17 H 1S -0.01340 -0.00728 0.00761 -0.01999 -0.02272 138 2S -0.01059 -0.00005 0.00792 -0.01756 -0.04406 139 18 H 1S -0.00897 -0.00496 0.00840 -0.02009 0.01885 140 2S -0.00566 -0.00227 0.01010 -0.02085 0.03501 141 19 O 1S 0.00027 0.00064 -0.00056 0.00099 0.00448 142 2S -0.00065 -0.00182 0.00228 -0.00252 -0.00961 143 2PX -0.00043 0.00851 -0.00379 0.01216 0.01822 144 2PY 0.00414 0.00308 0.00114 0.00118 -0.00506 145 2PZ 0.00615 0.00135 0.00311 -0.00877 -0.02213 146 3S -0.00284 -0.00272 -0.00116 -0.00488 -0.02703 147 3PX 0.00000 0.00714 -0.00096 0.00699 0.01209 148 3PY 0.00403 0.00308 0.00086 0.00248 0.00199 149 3PZ 0.00529 0.00040 0.00116 -0.00346 -0.01267 150 4XX -0.00014 0.00008 0.00046 -0.00072 -0.00018 151 4YY 0.00004 -0.00003 0.00040 -0.00042 -0.00023 152 4ZZ 0.00006 -0.00024 0.00021 0.00056 0.00142 153 4XY 0.00017 -0.00002 0.00008 -0.00060 -0.00078 154 4XZ 0.00000 -0.00006 0.00030 -0.00048 -0.00179 155 4YZ 0.00008 0.00028 -0.00031 0.00067 0.00146 156 20 O 1S 0.00030 -0.00252 0.00035 -0.00090 -0.00001 157 2S -0.00116 0.00539 -0.00036 0.00121 0.00059 158 2PX 0.00314 -0.00053 0.00404 -0.00894 0.00208 159 2PY 0.00246 -0.00904 0.00108 -0.00204 -0.00350 160 2PZ -0.00083 -0.00038 -0.00486 0.01105 0.00420 161 3S 0.00162 0.01044 -0.00302 0.00783 -0.00134 162 3PX 0.00071 -0.00212 0.00391 -0.00956 0.00212 163 3PY 0.00217 -0.00531 0.00036 -0.00118 -0.00403 164 3PZ 0.00107 0.00268 -0.00479 0.00936 0.00351 165 4XX -0.00078 -0.00088 0.00039 -0.00038 0.00086 166 4YY 0.00045 -0.00030 0.00020 -0.00039 -0.00015 167 4ZZ -0.00011 0.00018 0.00013 0.00006 -0.00014 168 4XY 0.00008 -0.00009 0.00012 -0.00032 0.00017 169 4XZ -0.00013 0.00014 -0.00004 0.00003 -0.00017 170 4YZ -0.00054 -0.00048 -0.00012 0.00006 -0.00007 171 21 C 1S 0.00003 0.00032 -0.00065 0.00137 0.00330 172 2S -0.00057 -0.00251 0.00156 -0.00373 -0.00908 173 2PX -0.00048 0.00236 -0.00190 0.00417 0.00787 174 2PY -0.00079 0.00311 -0.00001 -0.00041 -0.00186 175 2PZ 0.00234 0.00527 0.00281 -0.00423 -0.01835 176 3S -0.00148 -0.00319 0.00356 -0.00478 -0.01119 177 3PX -0.00031 0.00077 0.00052 -0.00167 -0.00735 178 3PY 0.00086 0.00100 -0.00086 0.00110 0.00496 179 3PZ 0.00146 0.00219 0.00190 -0.00207 -0.01921 180 4XX -0.00016 -0.00032 -0.00032 0.00025 0.00064 181 4YY 0.00008 0.00021 -0.00006 0.00027 0.00022 182 4ZZ 0.00006 0.00022 0.00026 -0.00041 -0.00038 183 4XY -0.00003 0.00011 -0.00015 0.00060 0.00009 184 4XZ 0.00021 0.00000 0.00001 -0.00004 -0.00050 185 4YZ 0.00029 -0.00036 0.00031 -0.00062 -0.00027 186 22 H 1S -0.00050 -0.00051 -0.00148 0.00243 0.00374 187 2S 0.00054 0.00036 -0.00291 0.00564 0.00935 188 23 H 1S 0.00045 0.00163 0.00270 -0.00473 -0.00805 189 2S 0.00001 0.00218 -0.00010 -0.00130 0.01067 106 107 108 109 110 106 2PY 0.38124 107 2PZ 0.00574 0.38896 108 3S -0.00794 -0.02478 0.30210 109 3PX 0.00356 0.00071 -0.00136 0.08586 110 3PY 0.17352 0.00966 -0.00729 0.00186 0.08588 111 3PZ 0.00608 0.17987 -0.00699 0.00655 0.00766 112 4XX 0.01029 0.01115 -0.00035 0.00492 0.00456 113 4YY -0.01508 -0.00102 -0.00513 0.00019 -0.00601 114 4ZZ 0.00819 -0.00580 -0.00015 -0.00478 0.00318 115 4XY 0.00029 -0.00039 0.00117 0.00724 -0.00004 116 4XZ 0.00053 -0.01187 -0.00236 0.00664 -0.00025 117 4YZ 0.00069 0.01284 0.00250 0.00016 0.00092 118 14 H 1S 0.09284 0.06742 0.08095 0.11189 0.04140 119 2S 0.07583 0.05568 -0.00681 0.09433 0.02999 120 15 H 1S 0.08048 0.17923 0.09108 -0.07904 0.04181 121 2S 0.06625 0.15937 0.01901 -0.07319 0.03401 122 16 C 1S 0.06234 0.00368 0.00627 0.00051 0.01397 123 2S -0.12842 -0.00766 0.00956 -0.00149 -0.04158 124 2PX -0.00198 0.00493 0.00446 -0.00514 -0.00014 125 2PY -0.31488 -0.00208 0.12580 0.00285 -0.14639 126 2PZ 0.00215 0.00695 -0.00426 -0.00110 -0.01477 127 3S -0.12580 -0.00423 -0.03255 0.00252 -0.03364 128 3PX -0.00286 -0.00109 0.00253 -0.00533 -0.00181 129 3PY -0.14639 0.01480 0.03364 0.00180 -0.06475 130 3PZ -0.00206 -0.00677 -0.00816 -0.00276 -0.00906 131 4XX 0.00708 0.00043 -0.00420 -0.00048 0.00296 132 4YY -0.00827 0.00046 0.01297 -0.00018 -0.00461 133 4ZZ 0.00813 0.00082 -0.00656 0.00073 0.00444 134 4XY 0.00033 -0.00029 0.00016 0.00535 -0.00021 135 4XZ 0.00060 0.00059 0.00163 -0.00063 0.00052 136 4YZ 0.00007 0.01048 0.00038 -0.00012 0.00009 137 17 H 1S 0.02939 -0.00278 -0.01941 -0.01473 0.01811 138 2S 0.05181 -0.00223 -0.00380 -0.02327 0.02464 139 18 H 1S 0.02734 -0.01614 -0.03335 0.00937 0.01271 140 2S 0.05262 -0.02229 -0.03229 0.01823 0.02122 141 19 O 1S 0.00124 -0.00165 0.00837 0.00231 0.00265 142 2S -0.00340 0.00099 -0.01856 -0.00416 -0.00504 143 2PX 0.00615 -0.00593 0.01251 0.01347 0.01906 144 2PY -0.00452 -0.00074 -0.03112 -0.01811 -0.00894 145 2PZ -0.00845 -0.00281 -0.02064 -0.03045 -0.03008 146 3S -0.00435 0.01800 -0.02749 -0.01422 -0.00734 147 3PX 0.00447 -0.00653 0.00876 0.01047 0.01351 148 3PY -0.00335 -0.00534 -0.01882 -0.00959 -0.00611 149 3PZ -0.00584 -0.00685 -0.01345 -0.01985 -0.02006 150 4XX -0.00039 0.00000 -0.00045 -0.00034 -0.00079 151 4YY 0.00003 -0.00064 0.00149 0.00081 0.00051 152 4ZZ 0.00010 -0.00159 -0.00030 0.00048 0.00047 153 4XY -0.00045 0.00066 -0.00034 -0.00029 -0.00084 154 4XZ -0.00033 0.00045 -0.00070 -0.00073 0.00010 155 4YZ 0.00046 0.00005 0.00142 0.00148 0.00139 156 20 O 1S 0.00021 0.00074 -0.00140 0.00066 0.00032 157 2S -0.00149 -0.00001 0.00520 -0.00117 -0.00170 158 2PX -0.00085 0.00992 -0.02578 0.00457 -0.00796 159 2PY 0.00314 0.00004 -0.00375 -0.01137 0.00147 160 2PZ -0.00132 -0.00776 0.01643 0.00984 0.00790 161 3S 0.00365 -0.01230 0.00764 -0.00275 0.00054 162 3PX -0.00073 0.01197 -0.02367 0.00319 -0.00614 163 3PY 0.00359 -0.00176 -0.00329 -0.00886 0.00121 164 3PZ -0.00254 -0.00679 0.01702 0.00549 0.00421 165 4XX -0.00007 0.00102 -0.00092 0.00070 0.00017 166 4YY -0.00010 0.00069 -0.00005 -0.00042 -0.00011 167 4ZZ -0.00042 -0.00005 0.00064 -0.00017 -0.00046 168 4XY 0.00007 0.00049 -0.00066 0.00030 -0.00028 169 4XZ -0.00007 -0.00004 0.00026 -0.00021 -0.00025 170 4YZ -0.00019 0.00002 0.00011 0.00039 0.00016 171 21 C 1S 0.00005 0.00042 0.00215 0.00092 0.00061 172 2S 0.00032 -0.00083 -0.00212 -0.00275 -0.00100 173 2PX -0.00096 0.00238 0.00324 0.00253 0.00028 174 2PY 0.00005 -0.00246 0.00568 -0.00022 -0.00102 175 2PZ -0.00433 -0.00495 -0.01752 -0.00968 -0.00548 176 3S -0.00019 -0.00240 -0.00295 -0.00371 -0.00052 177 3PX 0.00476 0.00093 -0.00221 -0.00300 0.00296 178 3PY 0.00071 -0.00067 0.00041 -0.00015 -0.00061 179 3PZ -0.00415 -0.00710 -0.00572 -0.01057 -0.00459 180 4XX -0.00036 0.00001 0.00118 -0.00002 -0.00041 181 4YY -0.00026 -0.00012 -0.00037 -0.00006 -0.00036 182 4ZZ 0.00035 -0.00005 -0.00068 0.00030 0.00068 183 4XY 0.00014 -0.00029 0.00087 0.00002 0.00096 184 4XZ -0.00006 0.00002 0.00079 -0.00006 0.00017 185 4YZ -0.00019 0.00046 -0.00190 -0.00109 -0.00100 186 22 H 1S -0.00104 0.00045 0.00559 0.00050 -0.00113 187 2S -0.00523 -0.00186 0.00913 0.00123 -0.00426 188 23 H 1S 0.00102 -0.00060 -0.01211 -0.00232 -0.00034 189 2S 0.00203 0.00672 -0.00943 0.00805 0.00285 111 112 113 114 115 111 3PZ 0.09073 112 4XX 0.00528 0.00114 113 4YY -0.00086 -0.00033 0.00121 114 4ZZ -0.00238 -0.00017 -0.00033 0.00105 115 4XY 0.00023 0.00040 -0.00003 -0.00038 0.00096 116 4XZ -0.00508 0.00023 0.00007 -0.00033 0.00054 117 4YZ 0.00612 0.00042 -0.00025 -0.00018 0.00004 118 14 H 1S 0.03910 0.01149 -0.00486 -0.00664 0.01023 119 2S 0.02562 0.01044 -0.00282 -0.00648 0.00917 120 15 H 1S 0.08297 0.00242 -0.00576 0.00364 -0.00696 121 2S 0.07123 0.00130 -0.00434 0.00446 -0.00698 122 16 C 1S 0.00321 0.00206 -0.00682 0.00208 -0.00001 123 2S -0.00962 -0.00506 0.01180 -0.00477 0.00002 124 2PX -0.00073 -0.00024 -0.00037 0.00063 -0.01155 125 2PY 0.00209 -0.00708 0.00827 -0.00813 0.00033 126 2PZ -0.00676 0.00044 0.00046 0.00082 0.00029 127 3S -0.00815 -0.00420 0.01297 -0.00656 -0.00016 128 3PX -0.00275 -0.00048 -0.00018 0.00073 -0.00535 129 3PY 0.00907 -0.00296 0.00461 -0.00444 -0.00021 130 3PZ -0.00863 -0.00045 0.00072 0.00072 -0.00024 131 4XX -0.00045 0.00013 -0.00014 0.00028 -0.00031 132 4YY 0.00072 -0.00014 -0.00006 -0.00018 0.00002 133 4ZZ 0.00072 0.00028 -0.00018 0.00010 0.00028 134 4XY 0.00024 0.00031 -0.00002 -0.00028 0.00089 135 4XZ 0.00016 -0.00004 -0.00013 0.00008 -0.00042 136 4YZ 0.00526 0.00030 -0.00010 -0.00016 -0.00003 137 17 H 1S -0.00845 -0.00095 0.00174 0.00161 -0.00761 138 2S -0.00581 -0.00070 -0.00149 0.00325 -0.00741 139 18 H 1S -0.01225 0.00039 0.00275 -0.00025 0.00568 140 2S -0.01142 0.00189 -0.00032 0.00040 0.00580 141 19 O 1S 0.00095 0.00014 -0.00007 0.00013 0.00014 142 2S -0.00118 -0.00029 0.00012 -0.00040 -0.00034 143 2PX 0.02775 -0.00093 -0.00022 0.00224 0.00076 144 2PY -0.01363 -0.00024 0.00054 0.00010 -0.00014 145 2PZ -0.04820 0.00025 0.00078 -0.00182 -0.00109 146 3S 0.00314 -0.00059 0.00044 -0.00016 -0.00080 147 3PX 0.01960 -0.00078 -0.00045 0.00192 0.00051 148 3PY -0.01099 -0.00013 0.00037 -0.00007 0.00004 149 3PZ -0.03600 0.00032 0.00083 -0.00189 -0.00072 150 4XX -0.00089 -0.00003 -0.00008 0.00010 -0.00001 151 4YY 0.00054 -0.00002 -0.00001 0.00000 -0.00003 152 4ZZ -0.00017 0.00005 0.00006 -0.00010 0.00003 153 4XY -0.00070 0.00005 0.00001 -0.00010 -0.00004 154 4XZ 0.00054 -0.00003 0.00002 0.00001 -0.00007 155 4YZ 0.00194 0.00000 0.00001 0.00001 0.00006 156 20 O 1S 0.00120 0.00004 -0.00004 -0.00007 -0.00020 157 2S -0.00313 -0.00018 0.00000 0.00014 0.00047 158 2PX 0.00206 0.00035 0.00056 0.00002 -0.00080 159 2PY -0.00661 -0.00002 -0.00024 0.00066 -0.00022 160 2PZ 0.00188 -0.00015 -0.00030 -0.00126 0.00112 161 3S -0.01043 -0.00035 0.00020 -0.00016 0.00093 162 3PX 0.00362 0.00055 0.00032 0.00000 -0.00060 163 3PY -0.00583 0.00000 -0.00020 0.00047 -0.00006 164 3PZ -0.00022 -0.00026 -0.00007 -0.00093 0.00079 165 4XX 0.00061 0.00007 -0.00005 -0.00002 0.00004 166 4YY 0.00010 0.00001 -0.00003 0.00003 0.00000 167 4ZZ 0.00006 -0.00005 0.00001 0.00004 -0.00004 168 4XY 0.00015 0.00001 0.00001 0.00001 -0.00002 169 4XZ -0.00019 -0.00001 -0.00001 0.00001 0.00005 170 4YZ 0.00026 0.00000 -0.00005 0.00000 0.00005 171 21 C 1S -0.00086 -0.00002 0.00007 -0.00007 0.00013 172 2S 0.00004 -0.00013 -0.00026 0.00031 -0.00022 173 2PX -0.00164 -0.00008 0.00029 -0.00045 0.00040 174 2PY -0.00025 -0.00010 0.00006 0.00004 -0.00023 175 2PZ 0.00069 -0.00011 0.00016 0.00026 -0.00062 176 3S 0.00040 -0.00031 -0.00036 0.00070 -0.00022 177 3PX 0.00092 -0.00023 -0.00004 0.00033 0.00002 178 3PY -0.00171 0.00022 0.00001 -0.00011 0.00030 179 3PZ -0.00645 -0.00043 0.00024 -0.00014 -0.00032 180 4XX -0.00132 0.00004 0.00000 -0.00014 0.00004 181 4YY -0.00059 -0.00002 0.00003 -0.00003 0.00002 182 4ZZ 0.00184 -0.00001 -0.00002 0.00014 -0.00004 183 4XY 0.00079 -0.00006 -0.00003 0.00009 0.00003 184 4XZ 0.00014 -0.00002 0.00000 0.00001 0.00000 185 4YZ -0.00153 0.00005 0.00004 -0.00005 -0.00003 186 22 H 1S -0.00515 0.00001 0.00012 -0.00060 0.00026 187 2S -0.01008 0.00014 0.00038 -0.00132 0.00035 188 23 H 1S 0.00659 0.00011 -0.00020 0.00062 -0.00045 189 2S 0.01558 0.00053 -0.00023 0.00073 -0.00022 116 117 118 119 120 116 4XZ 0.00130 117 4YZ -0.00042 0.00091 118 14 H 1S 0.00741 0.00360 0.21593 119 2S 0.00855 0.00244 0.16993 0.16629 120 15 H 1S -0.01312 0.00751 -0.02500 -0.05356 0.21529 121 2S -0.01252 0.00651 -0.05205 -0.06142 0.17308 122 16 C 1S -0.00011 0.00032 0.00761 0.00792 0.00840 123 2S 0.00018 -0.00030 -0.01999 -0.01755 -0.02009 124 2PX -0.00063 0.00043 -0.02272 -0.04408 0.01884 125 2PY -0.00060 0.00007 -0.02939 -0.05181 -0.02735 126 2PZ 0.00059 -0.01048 -0.00277 -0.00221 -0.01614 127 3S 0.00163 -0.00039 -0.01940 -0.00379 -0.03336 128 3PX -0.00063 0.00012 -0.01473 -0.02328 0.00937 129 3PY -0.00052 0.00009 -0.01812 -0.02464 -0.01272 130 3PZ 0.00015 -0.00526 -0.00845 -0.00581 -0.01224 131 4XX -0.00004 -0.00030 -0.00095 -0.00070 0.00038 132 4YY -0.00013 0.00010 0.00174 -0.00149 0.00276 133 4ZZ 0.00008 0.00016 0.00161 0.00325 -0.00025 134 4XY 0.00042 -0.00003 0.00762 0.00741 -0.00568 135 4XZ -0.00011 0.00036 -0.00092 -0.00198 0.00208 136 4YZ -0.00036 0.00065 0.00178 0.00143 0.00549 137 17 H 1S -0.00092 -0.00178 -0.02780 -0.03452 0.01700 138 2S -0.00198 -0.00143 -0.03452 -0.04557 0.03244 139 18 H 1S 0.00207 -0.00549 0.01702 0.03246 -0.03157 140 2S 0.00284 -0.00499 0.03048 0.04131 -0.03522 141 19 O 1S 0.00013 -0.00001 0.00248 -0.00390 -0.00177 142 2S -0.00031 -0.00010 -0.00571 0.00520 0.00219 143 2PX 0.00009 0.00011 0.00293 -0.03406 -0.00117 144 2PY 0.00041 -0.00023 -0.00146 0.03727 -0.00041 145 2PZ 0.00039 -0.00069 -0.00480 0.06464 -0.00143 146 3S -0.00116 0.00073 -0.01335 0.00936 0.01642 147 3PX -0.00034 -0.00011 -0.00015 -0.02981 -0.00081 148 3PY 0.00063 -0.00034 0.00175 0.02635 -0.00446 149 3PZ 0.00109 -0.00072 -0.00079 0.04876 -0.00560 150 4XX -0.00016 -0.00002 -0.00054 0.00006 0.00021 151 4YY 0.00000 -0.00004 -0.00055 -0.00277 -0.00032 152 4ZZ 0.00024 -0.00005 0.00098 0.00098 -0.00157 153 4XY -0.00003 0.00002 -0.00014 0.00087 0.00023 154 4XZ -0.00005 0.00001 -0.00117 -0.00114 0.00065 155 4YZ 0.00007 0.00002 0.00064 -0.00220 -0.00028 156 20 O 1S -0.00011 0.00014 -0.00029 -0.00186 0.00058 157 2S 0.00016 -0.00015 0.00059 0.00407 -0.00069 158 2PX -0.00059 0.00081 -0.00035 0.00767 0.00313 159 2PY -0.00033 0.00016 -0.00238 0.00836 0.00275 160 2PZ 0.00133 -0.00077 0.00406 -0.00690 -0.00693 161 3S 0.00111 -0.00109 0.00245 0.01129 -0.00618 162 3PX -0.00060 0.00079 0.00061 0.00768 0.00336 163 3PY -0.00009 -0.00008 -0.00185 0.00727 0.00131 164 3PZ 0.00109 -0.00050 0.00296 -0.00400 -0.00539 165 4XX -0.00003 0.00003 0.00050 0.00018 0.00001 166 4YY -0.00006 0.00005 -0.00015 0.00006 0.00039 167 4ZZ -0.00004 0.00005 -0.00026 -0.00050 0.00029 168 4XY -0.00002 0.00005 0.00004 0.00018 0.00021 169 4XZ -0.00001 -0.00001 -0.00001 0.00031 -0.00001 170 4YZ -0.00002 -0.00001 -0.00004 -0.00058 0.00001 171 21 C 1S 0.00031 -0.00004 0.00189 0.00272 -0.00112 172 2S -0.00060 0.00002 -0.00551 -0.00662 0.00310 173 2PX 0.00058 -0.00003 0.00398 0.00748 -0.00253 174 2PY -0.00013 -0.00015 -0.00120 -0.00478 -0.00028 175 2PZ -0.00055 -0.00015 -0.00844 -0.00091 0.00309 176 3S -0.00098 0.00006 -0.00814 -0.01073 0.00385 177 3PX -0.00021 0.00001 -0.00445 -0.00291 0.00343 178 3PY 0.00028 -0.00003 0.00432 0.00731 -0.00247 179 3PZ -0.00007 -0.00027 -0.00993 0.00070 0.00143 180 4XX 0.00008 -0.00003 0.00060 0.00160 -0.00055 181 4YY 0.00005 -0.00002 0.00010 0.00113 -0.00024 182 4ZZ -0.00010 0.00005 -0.00050 -0.00257 0.00047 183 4XY -0.00001 -0.00001 -0.00027 -0.00147 0.00017 184 4XZ -0.00002 0.00000 -0.00039 -0.00094 0.00018 185 4YZ 0.00002 0.00002 0.00016 0.00313 -0.00005 186 22 H 1S 0.00048 -0.00011 0.00266 0.00727 -0.00241 187 2S 0.00118 -0.00027 0.00704 0.01619 -0.00705 188 23 H 1S -0.00073 0.00012 -0.00402 -0.00758 0.00356 189 2S -0.00062 0.00042 0.00596 -0.00844 0.00220 121 122 123 124 125 121 2S 0.15893 122 16 C 1S 0.01010 2.05092 123 2S -0.02085 -0.05341 0.30682 124 2PX 0.03500 -0.00089 0.00094 0.41187 125 2PY -0.05263 0.00199 -0.00122 -0.00499 0.38124 126 2PZ -0.02229 -0.00339 0.00249 -0.00313 -0.00574 127 3S -0.03229 -0.18586 0.27976 -0.00647 0.00793 128 3PX 0.01823 -0.00226 0.00385 0.18595 -0.00355 129 3PY -0.02122 -0.00044 -0.00253 0.00076 0.17352 130 3PZ -0.01141 -0.00163 0.00937 0.00744 -0.00608 131 4XX 0.00188 -0.01787 0.00019 0.01072 -0.01029 132 4YY -0.00031 -0.01551 -0.00514 0.00056 0.01508 133 4ZZ 0.00040 -0.01630 -0.00351 -0.01053 -0.00819 134 4XY -0.00580 0.00055 -0.00106 -0.01581 0.00030 135 4XZ 0.00284 0.00050 -0.00110 0.01495 -0.00054 136 4YZ 0.00499 0.00140 -0.00268 -0.00004 0.00068 137 17 H 1S 0.03047 -0.05307 0.10305 0.24406 -0.09284 138 2S 0.04129 -0.00470 0.02007 0.21324 -0.07583 139 18 H 1S -0.03521 -0.05287 0.10195 -0.18023 -0.08043 140 2S -0.03752 -0.00700 0.02105 -0.16492 -0.06620 141 19 O 1S -0.00270 0.00035 -0.00090 -0.00001 -0.00021 142 2S 0.00417 -0.00036 0.00121 0.00059 0.00149 143 2PX -0.00434 0.00404 -0.00894 0.00208 0.00085 144 2PY 0.00207 -0.00108 0.00204 0.00350 0.00314 145 2PZ 0.00443 -0.00486 0.01105 0.00420 0.00132 146 3S 0.01706 -0.00302 0.00783 -0.00133 -0.00365 147 3PX -0.00079 0.00391 -0.00955 0.00212 0.00074 148 3PY -0.00283 -0.00036 0.00119 0.00402 0.00359 149 3PZ -0.00444 -0.00479 0.00936 0.00351 0.00254 150 4XX 0.00130 0.00039 -0.00038 0.00086 0.00007 151 4YY -0.00042 0.00020 -0.00039 -0.00015 0.00010 152 4ZZ -0.00217 0.00013 0.00006 -0.00014 0.00042 153 4XY 0.00037 -0.00012 0.00032 -0.00017 0.00007 154 4XZ 0.00047 -0.00004 0.00003 -0.00017 0.00007 155 4YZ -0.00097 0.00012 -0.00006 0.00007 -0.00019 156 20 O 1S 0.00121 -0.00055 0.00098 0.00448 -0.00124 157 2S -0.00104 0.00228 -0.00252 -0.00961 0.00340 158 2PX 0.01766 -0.00379 0.01216 0.01821 -0.00614 159 2PY 0.00414 -0.00114 -0.00118 0.00505 -0.00451 160 2PZ -0.02058 0.00311 -0.00877 -0.02211 0.00844 161 3S -0.01247 -0.00116 -0.00488 -0.02702 0.00435 162 3PX 0.01546 -0.00096 0.00699 0.01208 -0.00447 163 3PY 0.00143 -0.00086 -0.00248 -0.00199 -0.00334 164 3PZ -0.01640 0.00116 -0.00346 -0.01266 0.00584 165 4XX 0.00042 0.00046 -0.00072 -0.00018 0.00039 166 4YY 0.00062 0.00040 -0.00042 -0.00023 -0.00003 167 4ZZ 0.00048 0.00021 0.00056 0.00142 -0.00010 168 4XY 0.00079 -0.00008 0.00060 0.00078 -0.00045 169 4XZ -0.00008 0.00030 -0.00048 -0.00179 0.00033 170 4YZ -0.00007 0.00031 -0.00067 -0.00146 0.00046 171 21 C 1S -0.00173 -0.00065 0.00137 0.00329 -0.00005 172 2S 0.00488 0.00156 -0.00373 -0.00907 -0.00032 173 2PX -0.00484 -0.00190 0.00416 0.00787 0.00096 174 2PY -0.00067 0.00001 0.00041 0.00185 0.00005 175 2PZ 0.00346 0.00281 -0.00423 -0.01835 0.00433 176 3S 0.00721 0.00356 -0.00478 -0.01119 0.00019 177 3PX 0.00266 0.00052 -0.00167 -0.00735 -0.00476 178 3PY -0.00303 0.00086 -0.00110 -0.00496 0.00071 179 3PZ -0.00120 0.00189 -0.00207 -0.01920 0.00415 180 4XX -0.00102 -0.00032 0.00025 0.00064 0.00036 181 4YY -0.00017 -0.00006 0.00027 0.00022 0.00026 182 4ZZ 0.00083 0.00026 -0.00041 -0.00038 -0.00035 183 4XY -0.00030 0.00015 -0.00060 -0.00009 0.00014 184 4XZ 0.00000 0.00001 -0.00004 -0.00050 0.00006 185 4YZ 0.00052 -0.00031 0.00062 0.00027 -0.00019 186 22 H 1S -0.00501 -0.00148 0.00243 0.00373 0.00104 187 2S -0.01208 -0.00291 0.00564 0.00935 0.00523 188 23 H 1S 0.00648 0.00270 -0.00473 -0.00805 -0.00102 189 2S 0.00729 -0.00010 -0.00130 0.01067 -0.00203 126 127 128 129 130 126 2PZ 0.38896 127 3S -0.02478 0.30210 128 3PX 0.00071 -0.00137 0.08585 129 3PY -0.00966 0.00729 -0.00186 0.08588 130 3PZ 0.17988 -0.00699 0.00654 -0.00766 0.09074 131 4XX 0.01116 -0.00035 0.00492 -0.00456 0.00529 132 4YY -0.00103 -0.00513 0.00020 0.00601 -0.00086 133 4ZZ -0.00580 -0.00015 -0.00477 -0.00318 -0.00238 134 4XY 0.00039 -0.00117 -0.00724 -0.00004 -0.00023 135 4XZ -0.01186 -0.00235 0.00665 0.00025 -0.00508 136 4YZ -0.01284 -0.00250 -0.00017 0.00091 -0.00612 137 17 H 1S 0.06750 0.08095 0.11187 -0.04140 0.03913 138 2S 0.05576 -0.00680 0.09432 -0.02999 0.02565 139 18 H 1S 0.17920 0.09108 -0.07907 -0.04179 0.08296 140 2S 0.15935 0.01901 -0.07321 -0.03399 0.07122 141 19 O 1S 0.00074 -0.00140 0.00066 -0.00032 0.00120 142 2S -0.00001 0.00520 -0.00116 0.00170 -0.00313 143 2PX 0.00993 -0.02579 0.00457 0.00796 0.00206 144 2PY -0.00004 0.00375 0.01138 0.00147 0.00662 145 2PZ -0.00777 0.01643 0.00984 -0.00790 0.00188 146 3S -0.01229 0.00764 -0.00274 -0.00055 -0.01042 147 3PX 0.01197 -0.02368 0.00319 0.00614 0.00362 148 3PY 0.00176 0.00329 0.00886 0.00121 0.00583 149 3PZ -0.00680 0.01703 0.00549 -0.00421 -0.00022 150 4XX 0.00102 -0.00092 0.00070 -0.00017 0.00061 151 4YY 0.00069 -0.00005 -0.00042 0.00011 0.00010 152 4ZZ -0.00005 0.00064 -0.00017 0.00046 0.00006 153 4XY -0.00049 0.00066 -0.00030 -0.00028 -0.00015 154 4XZ -0.00004 0.00026 -0.00021 0.00025 -0.00019 155 4YZ -0.00002 -0.00011 -0.00039 0.00016 -0.00026 156 20 O 1S -0.00165 0.00837 0.00231 -0.00265 0.00095 157 2S 0.00099 -0.01855 -0.00415 0.00504 -0.00118 158 2PX -0.00593 0.01249 0.01345 -0.01906 0.02776 159 2PY 0.00074 0.03111 0.01809 -0.00894 0.01363 160 2PZ -0.00282 -0.02062 -0.03043 0.03008 -0.04821 161 3S 0.01800 -0.02749 -0.01420 0.00734 0.00314 162 3PX -0.00653 0.00874 0.01046 -0.01350 0.01961 163 3PY 0.00534 0.01881 0.00958 -0.00611 0.01099 164 3PZ -0.00685 -0.01343 -0.01984 0.02006 -0.03601 165 4XX 0.00000 -0.00045 -0.00034 0.00079 -0.00089 166 4YY -0.00064 0.00149 0.00081 -0.00051 0.00054 167 4ZZ -0.00159 -0.00030 0.00048 -0.00047 -0.00017 168 4XY -0.00066 0.00034 0.00029 -0.00084 0.00070 169 4XZ 0.00045 -0.00070 -0.00073 -0.00010 0.00054 170 4YZ -0.00005 -0.00142 -0.00148 0.00138 -0.00194 171 21 C 1S 0.00042 0.00215 0.00092 -0.00061 -0.00086 172 2S -0.00083 -0.00212 -0.00275 0.00100 0.00004 173 2PX 0.00238 0.00324 0.00254 -0.00028 -0.00164 174 2PY 0.00246 -0.00569 0.00021 -0.00102 0.00025 175 2PZ -0.00496 -0.01753 -0.00968 0.00548 0.00069 176 3S -0.00240 -0.00295 -0.00371 0.00052 0.00040 177 3PX 0.00093 -0.00222 -0.00300 -0.00296 0.00092 178 3PY 0.00067 -0.00041 0.00015 -0.00061 0.00171 179 3PZ -0.00710 -0.00572 -0.01056 0.00459 -0.00645 180 4XX 0.00001 0.00118 -0.00002 0.00041 -0.00132 181 4YY -0.00012 -0.00037 -0.00006 0.00036 -0.00059 182 4ZZ -0.00005 -0.00068 0.00030 -0.00068 0.00184 183 4XY 0.00029 -0.00087 -0.00002 0.00095 -0.00079 184 4XZ 0.00002 0.00079 -0.00006 -0.00017 0.00014 185 4YZ -0.00046 0.00189 0.00109 -0.00100 0.00153 186 22 H 1S 0.00045 0.00559 0.00051 0.00113 -0.00515 187 2S -0.00186 0.00914 0.00123 0.00426 -0.01008 188 23 H 1S -0.00060 -0.01212 -0.00232 0.00034 0.00659 189 2S 0.00672 -0.00944 0.00804 -0.00285 0.01557 131 132 133 134 135 131 4XX 0.00113 132 4YY -0.00033 0.00121 133 4ZZ -0.00017 -0.00033 0.00105 134 4XY -0.00040 0.00003 0.00038 0.00096 135 4XZ 0.00023 0.00007 -0.00033 -0.00054 0.00130 136 4YZ -0.00042 0.00025 0.00018 0.00004 0.00042 137 17 H 1S 0.01149 -0.00486 -0.00663 -0.01023 0.00742 138 2S 0.01044 -0.00282 -0.00647 -0.00917 0.00856 139 18 H 1S 0.00243 -0.00576 0.00363 0.00695 -0.01312 140 2S 0.00131 -0.00434 0.00446 0.00698 -0.01252 141 19 O 1S 0.00004 -0.00004 -0.00007 0.00020 -0.00011 142 2S -0.00018 0.00000 0.00014 -0.00047 0.00016 143 2PX 0.00035 0.00056 0.00002 0.00080 -0.00059 144 2PY 0.00002 0.00024 -0.00066 -0.00022 0.00033 145 2PZ -0.00015 -0.00030 -0.00126 -0.00112 0.00133 146 3S -0.00035 0.00020 -0.00016 -0.00093 0.00111 147 3PX 0.00055 0.00032 0.00000 0.00060 -0.00060 148 3PY 0.00000 0.00020 -0.00047 -0.00006 0.00009 149 3PZ -0.00026 -0.00007 -0.00093 -0.00079 0.00109 150 4XX 0.00007 -0.00005 -0.00002 -0.00004 -0.00003 151 4YY 0.00001 -0.00003 0.00003 0.00000 -0.00006 152 4ZZ -0.00005 0.00001 0.00004 0.00004 -0.00004 153 4XY -0.00001 -0.00001 -0.00001 -0.00002 0.00002 154 4XZ -0.00001 -0.00001 0.00001 -0.00005 -0.00001 155 4YZ 0.00000 0.00005 0.00000 0.00005 0.00002 156 20 O 1S 0.00014 -0.00007 0.00013 -0.00014 0.00013 157 2S -0.00029 0.00012 -0.00040 0.00034 -0.00031 158 2PX -0.00093 -0.00022 0.00224 -0.00076 0.00009 159 2PY 0.00024 -0.00054 -0.00010 -0.00014 -0.00041 160 2PZ 0.00025 0.00078 -0.00182 0.00109 0.00039 161 3S -0.00059 0.00044 -0.00016 0.00080 -0.00116 162 3PX -0.00078 -0.00045 0.00192 -0.00051 -0.00035 163 3PY 0.00013 -0.00037 0.00007 0.00004 -0.00063 164 3PZ 0.00032 0.00083 -0.00189 0.00072 0.00109 165 4XX -0.00003 -0.00008 0.00010 0.00001 -0.00016 166 4YY -0.00002 -0.00001 0.00000 0.00003 0.00000 167 4ZZ 0.00005 0.00006 -0.00010 -0.00003 0.00024 168 4XY -0.00005 -0.00001 0.00010 -0.00004 0.00003 169 4XZ -0.00002 0.00002 0.00001 0.00007 -0.00005 170 4YZ 0.00000 -0.00001 -0.00001 0.00006 -0.00007 171 21 C 1S -0.00002 0.00007 -0.00007 -0.00013 0.00031 172 2S -0.00013 -0.00026 0.00031 0.00022 -0.00060 173 2PX -0.00008 0.00029 -0.00045 -0.00040 0.00058 174 2PY 0.00010 -0.00006 -0.00004 -0.00023 0.00013 175 2PZ -0.00011 0.00016 0.00025 0.00062 -0.00055 176 3S -0.00031 -0.00036 0.00070 0.00022 -0.00098 177 3PX -0.00023 -0.00004 0.00033 -0.00002 -0.00021 178 3PY -0.00022 -0.00001 0.00011 0.00030 -0.00028 179 3PZ -0.00043 0.00024 -0.00014 0.00032 -0.00007 180 4XX 0.00004 0.00000 -0.00014 -0.00004 0.00008 181 4YY -0.00002 0.00003 -0.00003 -0.00002 0.00005 182 4ZZ -0.00001 -0.00002 0.00014 0.00004 -0.00010 183 4XY 0.00006 0.00003 -0.00009 0.00003 0.00001 184 4XZ -0.00002 0.00000 0.00001 0.00000 -0.00002 185 4YZ -0.00005 -0.00004 0.00005 -0.00003 -0.00002 186 22 H 1S 0.00001 0.00012 -0.00060 -0.00026 0.00048 187 2S 0.00014 0.00038 -0.00132 -0.00035 0.00118 188 23 H 1S 0.00011 -0.00020 0.00062 0.00045 -0.00073 189 2S 0.00053 -0.00023 0.00073 0.00022 -0.00062 136 137 138 139 140 136 4YZ 0.00091 137 17 H 1S -0.00360 0.21593 138 2S -0.00244 0.16994 0.16628 139 18 H 1S -0.00750 -0.02500 -0.05356 0.21529 140 2S -0.00650 -0.05205 -0.06141 0.17308 0.15893 141 19 O 1S -0.00014 -0.00029 -0.00186 0.00058 0.00121 142 2S 0.00015 0.00059 0.00406 -0.00069 -0.00104 143 2PX -0.00081 -0.00035 0.00767 0.00313 0.01766 144 2PY 0.00016 0.00238 -0.00836 -0.00275 -0.00414 145 2PZ 0.00077 0.00406 -0.00690 -0.00693 -0.02058 146 3S 0.00109 0.00245 0.01128 -0.00618 -0.01248 147 3PX -0.00079 0.00061 0.00768 0.00336 0.01546 148 3PY -0.00008 0.00185 -0.00727 -0.00131 -0.00143 149 3PZ 0.00050 0.00296 -0.00400 -0.00539 -0.01641 150 4XX -0.00003 0.00050 0.00018 0.00001 0.00042 151 4YY -0.00005 -0.00015 0.00006 0.00039 0.00062 152 4ZZ -0.00005 -0.00026 -0.00050 0.00029 0.00048 153 4XY 0.00005 -0.00004 -0.00018 -0.00021 -0.00079 154 4XZ 0.00001 -0.00001 0.00031 -0.00001 -0.00008 155 4YZ -0.00001 0.00004 0.00058 -0.00001 0.00007 156 20 O 1S 0.00001 0.00248 -0.00390 -0.00177 -0.00270 157 2S 0.00010 -0.00571 0.00520 0.00218 0.00417 158 2PX -0.00011 0.00293 -0.03405 -0.00116 -0.00434 159 2PY -0.00023 0.00146 -0.03725 0.00040 -0.00207 160 2PZ 0.00069 -0.00480 0.06461 -0.00143 0.00443 161 3S -0.00073 -0.01334 0.00936 0.01642 0.01705 162 3PX 0.00011 -0.00015 -0.02980 -0.00081 -0.00079 163 3PY -0.00034 -0.00175 -0.02633 0.00446 0.00282 164 3PZ 0.00072 -0.00079 0.04874 -0.00560 -0.00444 165 4XX 0.00002 -0.00054 0.00006 0.00021 0.00130 166 4YY 0.00004 -0.00055 -0.00276 -0.00032 -0.00042 167 4ZZ 0.00005 0.00098 0.00098 -0.00157 -0.00217 168 4XY 0.00002 0.00014 -0.00087 -0.00023 -0.00037 169 4XZ -0.00001 -0.00117 -0.00114 0.00065 0.00047 170 4YZ 0.00002 -0.00064 0.00220 0.00028 0.00097 171 21 C 1S 0.00004 0.00189 0.00272 -0.00112 -0.00173 172 2S -0.00002 -0.00551 -0.00661 0.00309 0.00488 173 2PX 0.00003 0.00398 0.00748 -0.00253 -0.00484 174 2PY -0.00015 0.00120 0.00478 0.00028 0.00067 175 2PZ 0.00015 -0.00843 -0.00090 0.00309 0.00346 176 3S -0.00006 -0.00814 -0.01073 0.00385 0.00721 177 3PX -0.00001 -0.00445 -0.00291 0.00343 0.00266 178 3PY -0.00003 -0.00432 -0.00730 0.00247 0.00303 179 3PZ 0.00027 -0.00992 0.00070 0.00143 -0.00121 180 4XX 0.00003 0.00060 0.00160 -0.00055 -0.00102 181 4YY 0.00002 0.00010 0.00112 -0.00024 -0.00017 182 4ZZ -0.00005 -0.00050 -0.00256 0.00047 0.00083 183 4XY -0.00001 0.00027 0.00147 -0.00017 0.00030 184 4XZ 0.00000 -0.00039 -0.00094 0.00018 0.00000 185 4YZ 0.00002 -0.00016 -0.00313 0.00005 -0.00052 186 22 H 1S 0.00011 0.00266 0.00726 -0.00241 -0.00501 187 2S 0.00027 0.00703 0.01618 -0.00705 -0.01208 188 23 H 1S -0.00012 -0.00402 -0.00757 0.00356 0.00648 189 2S -0.00042 0.00596 -0.00843 0.00220 0.00729 141 142 143 144 145 141 19 O 1S 2.07557 142 2S -0.17799 0.50359 143 2PX -0.01251 0.02850 0.64791 144 2PY -0.03973 0.07464 0.02586 0.66562 145 2PZ -0.00478 0.00376 -0.13783 0.04101 0.71651 146 3S -0.24523 0.59250 0.04942 0.21999 0.05274 147 3PX -0.00938 0.02093 0.40598 0.03488 -0.15871 148 3PY -0.02573 0.04921 0.03537 0.42235 0.03768 149 3PZ -0.00453 0.00464 -0.14600 0.04619 0.46281 150 4XX -0.01520 -0.00285 -0.01349 0.00530 0.00322 151 4YY -0.01267 -0.00833 0.00249 -0.04105 -0.00244 152 4ZZ -0.01397 -0.00547 0.00533 0.00589 -0.00731 153 4XY 0.00150 -0.00344 -0.02796 -0.00808 0.00450 154 4XZ -0.00372 0.00792 -0.00237 -0.00090 -0.00743 155 4YZ 0.00139 -0.00292 0.00402 -0.00308 -0.02923 156 20 O 1S 0.00092 -0.00175 -0.00451 -0.01105 -0.00933 157 2S -0.00175 0.00434 0.00771 0.02888 0.01774 158 2PX -0.00451 0.00771 0.00552 -0.00092 -0.01624 159 2PY 0.01104 -0.02888 0.00092 0.13550 0.00572 160 2PZ -0.00933 0.01775 -0.01624 -0.00574 0.00704 161 3S -0.01294 0.02675 0.03677 0.05941 0.07072 162 3PX -0.00662 0.01437 0.00624 -0.00134 -0.00569 163 3PY 0.00453 -0.01241 0.00192 0.10449 0.01084 164 3PZ -0.01028 0.02059 -0.00999 -0.00174 0.01675 165 4XX 0.00031 -0.00032 -0.00140 0.00226 -0.00269 166 4YY 0.00035 -0.00120 0.00051 -0.00223 0.00072 167 4ZZ -0.00024 0.00068 -0.00158 0.00197 -0.00342 168 4XY -0.00079 0.00193 0.00037 -0.00332 -0.00069 169 4XZ 0.00022 -0.00068 -0.00132 0.00299 -0.00072 170 4YZ -0.00075 0.00177 -0.00020 -0.00194 0.00060 171 21 C 1S 0.00354 -0.00656 -0.02523 0.05976 -0.02423 172 2S -0.00182 0.00256 0.05125 -0.13128 0.04941 173 2PX 0.01529 -0.03725 -0.05311 0.13977 -0.05329 174 2PY -0.02798 0.06678 0.12287 -0.21995 0.13958 175 2PZ 0.01502 -0.03599 -0.05824 0.14524 -0.05265 176 3S 0.02924 -0.07391 0.03114 -0.09641 0.02272 177 3PX -0.00403 0.00862 0.00239 0.05244 -0.04080 178 3PY -0.00234 0.00203 0.04748 -0.01936 0.06256 179 3PZ -0.00333 0.00686 -0.06073 0.05204 0.03540 180 4XX 0.00248 -0.00540 -0.02408 -0.00102 0.00833 181 4YY -0.00615 0.01471 0.01377 0.00405 0.01598 182 4ZZ 0.00216 -0.00417 0.00781 -0.00110 -0.02693 183 4XY 0.00391 -0.00924 0.00689 0.01985 -0.01749 184 4XZ -0.00149 0.00368 -0.00134 -0.01286 -0.00132 185 4YZ 0.00458 -0.01106 -0.01703 0.02151 0.00887 186 22 H 1S 0.01026 -0.02490 -0.06499 0.01387 0.02890 187 2S 0.00569 -0.01482 -0.11692 0.03139 0.07566 188 23 H 1S 0.00889 -0.02014 0.02514 0.01451 -0.07388 189 2S 0.00532 -0.01017 0.08190 0.02789 -0.15915 146 147 148 149 150 146 3S 0.75617 147 3PX 0.03229 0.26577 148 3PY 0.14006 0.03226 0.26980 149 3PZ 0.04137 -0.13780 0.03458 0.30850 150 4XX -0.00421 -0.00785 0.00286 0.00301 0.00104 151 4YY -0.01836 0.00029 -0.02560 -0.00326 -0.00033 152 4ZZ -0.00646 0.00401 0.00371 -0.00472 0.00002 153 4XY -0.00490 -0.01726 -0.00594 0.00506 0.00037 154 4XZ 0.00741 -0.00077 -0.00087 -0.00424 0.00009 155 4YZ -0.00413 0.00508 -0.00252 -0.01812 -0.00023 156 20 O 1S -0.01294 -0.00662 -0.00453 -0.01028 0.00031 157 2S 0.02675 0.01437 0.01241 0.02059 -0.00032 158 2PX 0.03678 0.00624 -0.00192 -0.00999 -0.00140 159 2PY -0.05940 0.00134 0.10448 0.00173 -0.00226 160 2PZ 0.07072 -0.00569 -0.01085 0.01675 -0.00269 161 3S 0.08394 0.02853 0.02905 0.05952 -0.00148 162 3PX 0.02853 0.00658 -0.00115 -0.00632 -0.00031 163 3PY -0.02903 0.00115 0.07829 0.00617 -0.00118 164 3PZ 0.05952 -0.00632 -0.00618 0.02064 -0.00183 165 4XX -0.00148 -0.00031 0.00118 -0.00184 0.00050 166 4YY -0.00513 -0.00009 -0.00014 -0.00021 -0.00026 167 4ZZ 0.00135 -0.00074 0.00094 -0.00230 -0.00004 168 4XY 0.00244 -0.00008 -0.00244 -0.00041 0.00010 169 4XZ -0.00058 -0.00070 0.00179 -0.00023 0.00005 170 4YZ 0.00258 0.00036 -0.00155 0.00015 0.00000 171 21 C 1S 0.02100 -0.00730 0.03520 -0.00646 0.00031 172 2S -0.05475 0.01639 -0.07588 0.01412 -0.00092 173 2PX -0.02477 -0.03747 0.08012 -0.01332 0.00985 174 2PY 0.03596 0.04930 -0.13390 0.06661 -0.00249 175 2PZ -0.02664 -0.01733 0.08592 -0.03966 0.00036 176 3S -0.13767 0.00867 -0.05610 -0.00200 0.00126 177 3PX 0.01708 0.00190 0.03031 -0.02003 0.00281 178 3PY -0.00629 0.02067 -0.00872 0.03359 -0.00039 179 3PZ 0.01928 -0.03708 0.03010 0.02610 0.00025 180 4XX -0.00775 -0.01644 -0.00129 0.00819 0.00094 181 4YY 0.02322 0.00749 0.00301 0.00990 -0.00058 182 4ZZ -0.00867 0.00798 -0.00069 -0.01914 -0.00039 183 4XY -0.00750 0.00701 0.01253 -0.01068 -0.00007 184 4XZ 0.00155 -0.00098 -0.00776 -0.00087 -0.00035 185 4YZ -0.00927 -0.01035 0.01360 0.00786 0.00048 186 22 H 1S -0.04016 -0.05426 0.00600 0.03094 0.00638 187 2S -0.01085 -0.08763 0.01562 0.06849 0.00588 188 23 H 1S -0.04561 0.02839 0.00975 -0.06367 -0.00188 189 2S -0.02896 0.07368 0.01832 -0.12026 -0.00272 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 O 1S 0.00035 -0.00024 0.00079 0.00022 0.00075 157 2S -0.00120 0.00068 -0.00193 -0.00068 -0.00177 158 2PX 0.00051 -0.00158 -0.00037 -0.00132 0.00020 159 2PY 0.00223 -0.00197 -0.00332 -0.00299 -0.00194 160 2PZ 0.00072 -0.00342 0.00069 -0.00072 -0.00060 161 3S -0.00514 0.00135 -0.00244 -0.00058 -0.00257 162 3PX -0.00009 -0.00074 0.00008 -0.00070 -0.00036 163 3PY 0.00014 -0.00094 -0.00244 -0.00179 -0.00155 164 3PZ -0.00021 -0.00229 0.00041 -0.00023 -0.00015 165 4XX -0.00026 -0.00004 -0.00010 0.00005 0.00000 166 4YY 0.00085 -0.00029 -0.00011 -0.00015 -0.00014 167 4ZZ -0.00029 0.00025 0.00002 0.00008 0.00004 168 4XY 0.00011 -0.00002 -0.00029 0.00001 -0.00012 169 4XZ -0.00015 0.00008 -0.00001 0.00004 0.00002 170 4YZ 0.00014 -0.00004 -0.00012 -0.00002 -0.00034 171 21 C 1S -0.00712 0.00033 0.00305 -0.00130 0.00368 172 2S 0.01321 -0.00064 -0.00577 0.00169 -0.00688 173 2PX -0.01103 -0.00019 -0.00350 0.00298 0.00514 174 2PY 0.01050 -0.00109 -0.00262 0.00092 -0.00522 175 2PZ -0.01121 0.00932 0.00410 0.00265 -0.00219 176 3S 0.00987 0.00118 -0.00446 0.00062 -0.00523 177 3PX -0.00395 -0.00003 -0.00213 0.00170 0.00267 178 3PY 0.00111 0.00049 -0.00188 -0.00024 -0.00254 179 3PZ -0.00408 0.00221 0.00299 0.00123 -0.00263 180 4XX -0.00003 -0.00048 0.00079 0.00011 -0.00001 181 4YY -0.00031 -0.00042 -0.00053 -0.00031 -0.00060 182 4ZZ 0.00013 0.00081 -0.00004 0.00027 0.00083 183 4XY -0.00082 0.00036 -0.00053 -0.00012 0.00065 184 4XZ 0.00098 -0.00037 0.00029 -0.00004 0.00020 185 4YZ -0.00102 0.00007 0.00044 -0.00032 -0.00038 186 22 H 1S -0.00047 -0.00214 -0.00191 0.00194 -0.00018 187 2S -0.00281 -0.00286 0.00179 0.00098 -0.00080 188 23 H 1S 0.00010 0.00617 -0.00032 0.00215 -0.00169 189 2S -0.00145 0.00636 -0.00176 0.00178 0.00307 156 157 158 159 160 156 20 O 1S 2.07557 157 2S -0.17799 0.50359 158 2PX -0.01251 0.02850 0.64791 159 2PY 0.03973 -0.07464 -0.02589 0.66560 160 2PZ -0.00479 0.00377 -0.13783 -0.04100 0.71653 161 3S -0.24523 0.59250 0.04941 -0.21999 0.05278 162 3PX -0.00938 0.02093 0.40599 -0.03490 -0.15871 163 3PY 0.02573 -0.04922 -0.03540 0.42233 -0.03768 164 3PZ -0.00453 0.00465 -0.14600 -0.04618 0.46283 165 4XX -0.01520 -0.00285 -0.01349 -0.00530 0.00322 166 4YY -0.01267 -0.00833 0.00249 0.04105 -0.00244 167 4ZZ -0.01397 -0.00547 0.00533 -0.00589 -0.00732 168 4XY -0.00150 0.00344 0.02796 -0.00808 -0.00450 169 4XZ -0.00372 0.00792 -0.00237 0.00090 -0.00743 170 4YZ -0.00139 0.00292 -0.00402 -0.00308 0.02923 171 21 C 1S 0.00354 -0.00656 -0.02523 -0.05976 -0.02422 172 2S -0.00182 0.00256 0.05125 0.13129 0.04939 173 2PX 0.01529 -0.03725 -0.05311 -0.13978 -0.05326 174 2PY 0.02798 -0.06679 -0.12288 -0.22000 -0.13955 175 2PZ 0.01501 -0.03598 -0.05822 -0.14521 -0.05260 176 3S 0.02924 -0.07390 0.03114 0.09641 0.02270 177 3PX -0.00403 0.00862 0.00239 -0.05244 -0.04080 178 3PY 0.00234 -0.00203 -0.04749 -0.01938 -0.06255 179 3PZ -0.00333 0.00686 -0.06072 -0.05203 0.03542 180 4XX 0.00248 -0.00540 -0.02408 0.00102 0.00833 181 4YY -0.00616 0.01471 0.01377 -0.00404 0.01598 182 4ZZ 0.00216 -0.00417 0.00781 0.00109 -0.02693 183 4XY -0.00391 0.00924 -0.00689 0.01985 0.01748 184 4XZ -0.00149 0.00368 -0.00134 0.01286 -0.00133 185 4YZ -0.00458 0.01105 0.01703 0.02151 -0.00889 186 22 H 1S 0.01026 -0.02490 -0.06499 -0.01386 0.02891 187 2S 0.00569 -0.01482 -0.11692 -0.03138 0.07568 188 23 H 1S 0.00889 -0.02014 0.02514 -0.01453 -0.07388 189 2S 0.00532 -0.01017 0.08190 -0.02793 -0.15914 161 162 163 164 165 161 3S 0.75618 162 3PX 0.03228 0.26578 163 3PY -0.14005 -0.03228 0.26979 164 3PZ 0.04140 -0.13779 -0.03458 0.30851 165 4XX -0.00421 -0.00785 -0.00286 0.00301 0.00104 166 4YY -0.01835 0.00029 0.02560 -0.00326 -0.00033 167 4ZZ -0.00646 0.00401 -0.00371 -0.00472 0.00002 168 4XY 0.00490 0.01726 -0.00594 -0.00506 -0.00037 169 4XZ 0.00741 -0.00077 0.00087 -0.00424 0.00009 170 4YZ 0.00413 -0.00508 -0.00252 0.01812 0.00023 171 21 C 1S 0.02100 -0.00730 -0.03520 -0.00646 0.00031 172 2S -0.05475 0.01639 0.07588 0.01411 -0.00092 173 2PX -0.02476 -0.03747 -0.08012 -0.01330 0.00985 174 2PY -0.03596 -0.04930 -0.13393 -0.06659 0.00249 175 2PZ -0.02664 -0.01732 -0.08591 -0.03963 0.00035 176 3S -0.13767 0.00867 0.05610 -0.00201 0.00126 177 3PX 0.01708 0.00190 -0.03031 -0.02003 0.00281 178 3PY 0.00630 -0.02068 -0.00873 -0.03358 0.00039 179 3PZ 0.01928 -0.03708 -0.03009 0.02611 0.00025 180 4XX -0.00775 -0.01644 0.00130 0.00819 0.00094 181 4YY 0.02322 0.00749 -0.00300 0.00989 -0.00058 182 4ZZ -0.00867 0.00797 0.00068 -0.01913 -0.00039 183 4XY 0.00750 -0.00701 0.01253 0.01068 0.00007 184 4XZ 0.00155 -0.00098 0.00776 -0.00087 -0.00035 185 4YZ 0.00926 0.01035 0.01360 -0.00787 -0.00048 186 22 H 1S -0.04016 -0.05426 -0.00600 0.03094 0.00638 187 2S -0.01084 -0.08763 -0.01561 0.06850 0.00588 188 23 H 1S -0.04561 0.02839 -0.00976 -0.06367 -0.00188 189 2S -0.02896 0.07369 -0.01834 -0.12025 -0.00272 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00023 0.00079 168 4XY -0.00030 0.00034 0.00161 169 4XZ -0.00005 0.00011 -0.00008 0.00045 170 4YZ -0.00015 -0.00019 0.00006 -0.00028 0.00151 171 21 C 1S -0.00712 0.00033 -0.00305 -0.00130 -0.00368 172 2S 0.01322 -0.00064 0.00577 0.00169 0.00687 173 2PX -0.01103 -0.00019 0.00350 0.00298 -0.00514 174 2PY -0.01051 0.00109 -0.00263 -0.00092 -0.00522 175 2PZ -0.01121 0.00932 -0.00410 0.00265 0.00220 176 3S 0.00987 0.00118 0.00446 0.00061 0.00523 177 3PX -0.00395 -0.00003 0.00213 0.00170 -0.00267 178 3PY -0.00112 -0.00049 -0.00188 0.00024 -0.00254 179 3PZ -0.00408 0.00221 -0.00299 0.00123 0.00263 180 4XX -0.00003 -0.00048 -0.00079 0.00011 0.00001 181 4YY -0.00031 -0.00042 0.00053 -0.00031 0.00060 182 4ZZ 0.00013 0.00081 0.00004 0.00027 -0.00083 183 4XY 0.00082 -0.00036 -0.00053 0.00012 0.00065 184 4XZ 0.00098 -0.00037 -0.00029 -0.00004 -0.00020 185 4YZ 0.00102 -0.00007 0.00044 0.00032 -0.00038 186 22 H 1S -0.00047 -0.00214 0.00191 0.00194 0.00018 187 2S -0.00281 -0.00286 -0.00179 0.00098 0.00080 188 23 H 1S 0.00010 0.00617 0.00032 0.00215 0.00169 189 2S -0.00145 0.00636 0.00176 0.00178 -0.00307 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.06512 0.34291 173 2PX -0.01454 0.02587 0.42804 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ -0.01514 0.02464 -0.04321 0.00001 0.42488 176 3S -0.14988 0.26011 0.04456 0.00001 0.05595 177 3PX -0.00856 0.01867 0.15540 0.00000 -0.01404 178 3PY 0.00000 0.00000 0.00000 0.07096 0.00001 179 3PZ -0.01236 0.02304 -0.00828 0.00001 0.14520 180 4XX -0.01782 0.00026 0.02406 0.00000 -0.00911 181 4YY -0.01312 -0.01025 -0.01562 0.00000 -0.01616 182 4ZZ -0.01764 -0.00043 -0.01021 0.00001 0.02326 183 4XY 0.00000 0.00000 0.00000 -0.02088 0.00000 184 4XZ 0.00060 -0.00098 -0.01140 0.00000 -0.01234 185 4YZ 0.00000 0.00000 0.00000 -0.02050 0.00001 186 22 H 1S -0.05970 0.12411 0.27098 0.00000 -0.06519 187 2S -0.01231 0.03559 0.21705 -0.00001 -0.07288 188 23 H 1S -0.05992 0.12294 -0.07216 0.00002 0.26774 189 2S -0.01152 0.03386 -0.08279 0.00002 0.21789 176 177 178 179 180 176 3S 0.23348 177 3PX 0.01604 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.02154 -0.00376 0.00000 0.06494 180 4XX 0.00239 0.00681 0.00000 0.00048 0.00335 181 4YY -0.01289 -0.00513 0.00000 -0.00463 -0.00124 182 4ZZ 0.00319 -0.00204 0.00000 0.00357 -0.00166 183 4XY 0.00000 0.00000 -0.00389 0.00000 0.00000 184 4XZ -0.00369 -0.00377 0.00000 -0.00400 -0.00011 185 4YZ 0.00000 0.00000 -0.00288 0.00000 0.00000 186 22 H 1S 0.10660 0.09600 0.00000 -0.00315 0.02033 187 2S 0.03009 0.06961 0.00000 0.00211 0.02111 188 23 H 1S 0.11640 -0.01755 0.00001 0.08283 -0.01122 189 2S 0.04307 -0.01694 0.00000 0.04489 -0.01622 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00138 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00051 -0.00014 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00102 0.00000 0.00274 186 22 H 1S -0.01191 -0.01176 0.00000 -0.00523 0.00000 187 2S -0.00689 -0.01530 0.00000 -0.00337 0.00000 188 23 H 1S -0.01262 0.02042 0.00000 -0.00575 0.00000 189 2S -0.00903 0.02417 0.00000 -0.00384 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.17399 0.16572 188 23 H 1S -0.04299 -0.08219 0.22401 189 2S -0.08902 -0.12033 0.18438 0.19878 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05271 2 2S -0.01361 0.32496 3 2PX 0.00000 0.00000 0.36897 4 2PY 0.00000 0.00000 0.00000 0.41335 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39023 6 3S -0.02961 0.20116 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10335 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07887 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09568 10 4XX -0.00113 -0.00672 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00218 0.00000 0.00000 0.00000 12 4ZZ -0.00127 -0.00380 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 C 1S 0.00000 -0.00058 -0.00143 -0.00062 -0.00090 17 2S -0.00054 0.01134 0.02093 0.00935 0.01263 18 2PX -0.00132 0.02022 -0.00057 0.01791 0.03916 19 2PY -0.00067 0.00936 0.01826 -0.00036 0.00745 20 2PZ -0.00092 0.01358 0.03418 0.00933 0.00059 21 3S -0.00055 0.01143 0.02146 0.00590 0.01306 22 3PX -0.00102 0.01277 0.00242 0.00816 0.02061 23 3PY -0.00059 0.00675 0.00702 -0.00073 0.00274 24 3PZ -0.00032 0.00387 0.01528 0.00376 0.00259 25 4XX -0.00004 0.00057 -0.00099 0.00080 0.00133 26 4YY 0.00002 -0.00045 -0.00024 -0.00025 -0.00019 27 4ZZ 0.00000 -0.00019 0.00034 0.00013 -0.00071 28 4XY -0.00008 0.00083 0.00030 -0.00003 0.00116 29 4XZ -0.00011 0.00116 0.00034 0.00095 0.00003 30 4YZ -0.00006 0.00065 0.00116 -0.00001 0.00009 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00001 -0.00030 -0.00005 33 2PX 0.00000 -0.00011 0.00001 -0.00025 -0.00008 34 2PY 0.00000 -0.00024 -0.00002 -0.00053 -0.00005 35 2PZ 0.00000 -0.00005 -0.00006 -0.00010 0.00000 36 3S 0.00004 -0.00122 -0.00102 -0.00148 -0.00108 37 3PX 0.00004 -0.00090 -0.00004 -0.00124 -0.00095 38 3PY 0.00006 -0.00155 -0.00010 0.00064 -0.00066 39 3PZ 0.00003 -0.00048 -0.00104 -0.00151 -0.00021 40 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00001 41 4YY 0.00000 0.00003 0.00001 0.00014 0.00000 42 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00006 0.00001 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 45 4YZ 0.00000 0.00001 0.00001 0.00004 0.00000 46 4 C 1S 0.00000 -0.00047 0.00000 -0.00258 0.00000 47 2S -0.00047 0.00970 0.00000 0.04008 0.00000 48 2PX 0.00000 0.00000 0.01116 0.00000 0.00000 49 2PY -0.00258 0.04008 0.00000 0.09681 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00839 51 3S -0.00027 0.01148 0.00000 0.03098 0.00000 52 3PX 0.00000 0.00000 0.01910 0.00000 0.00000 53 3PY -0.00172 0.02369 0.00000 0.01764 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01655 55 4XX 0.00000 -0.00042 0.00000 -0.00106 0.00000 56 4YY -0.00026 0.00362 0.00000 0.00223 0.00000 57 4ZZ 0.00000 -0.00047 0.00000 -0.00112 0.00000 58 4XY 0.00000 0.00000 0.00201 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00210 61 5 H 1S -0.00198 0.03084 0.02436 0.02407 0.04947 62 2S -0.00120 0.01190 0.01601 0.01556 0.03424 63 6 H 1S 0.00000 -0.00017 -0.00007 -0.00057 -0.00007 64 2S 0.00019 -0.00265 -0.00091 -0.00839 -0.00152 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 67 2PX 0.00000 -0.00002 -0.00008 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 -0.00022 -0.00141 0.00000 -0.00006 71 3PX 0.00004 -0.00065 -0.00046 0.00000 0.00001 72 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 73 3PZ 0.00000 -0.00006 -0.00019 0.00000 -0.00011 74 4XX 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 81 2S 0.00000 -0.00003 -0.00048 0.00002 -0.00005 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 -0.00005 -0.00055 -0.00007 -0.00003 88 3PX 0.00000 -0.00017 -0.00188 -0.00021 -0.00012 89 3PY 0.00000 -0.00002 0.00051 0.00001 0.00004 90 3PZ 0.00000 0.00000 -0.00014 -0.00002 0.00020 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00011 0.00000 0.00003 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 0.00003 0.00051 0.00001 101 12 H 1S 0.00000 -0.00019 -0.00019 -0.00047 -0.00007 102 2S 0.00019 -0.00267 -0.00255 -0.00651 -0.00039 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 107 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00002 108 3S 0.00002 -0.00039 -0.00025 -0.00036 -0.00016 109 3PX 0.00000 -0.00005 0.00000 -0.00003 -0.00005 110 3PY 0.00001 -0.00022 -0.00053 0.00010 0.00006 111 3PZ 0.00002 -0.00032 0.00017 -0.00075 -0.00016 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00001 0.00001 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 -0.00002 -0.00001 0.00010 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00004 -0.00005 0.00000 -0.00015 124 2PX 0.00000 -0.00007 0.00000 0.00000 -0.00022 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00017 -0.00033 0.00000 -0.00022 127 3S 0.00004 -0.00076 0.00005 0.00002 -0.00378 128 3PX 0.00004 -0.00064 0.00002 -0.00002 -0.00115 129 3PY 0.00000 0.00004 0.00002 0.00013 0.00009 130 3PZ 0.00012 -0.00216 -0.00313 0.00004 -0.00217 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00004 0.00000 -0.00001 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 -0.00001 0.00000 0.00008 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00015 -0.00001 0.00002 0.00041 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 140 2S 0.00000 -0.00006 0.00013 0.00000 -0.00054 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 6 7 8 9 10 6 3S 0.25010 7 3PX 0.00000 0.11999 8 3PY 0.00000 0.00000 0.06237 9 3PZ 0.00000 0.00000 0.00000 0.09330 10 4XX -0.00354 0.00000 0.00000 0.00000 0.00092 11 4YY -0.00196 0.00000 0.00000 0.00000 -0.00008 12 4ZZ -0.00155 0.00000 0.00000 0.00000 0.00007 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 C 1S 0.00070 -0.00061 -0.00036 0.00035 -0.00003 17 2S 0.00574 0.01224 0.00249 0.00196 0.00050 18 2PX 0.00750 0.00366 0.01210 0.01595 -0.00076 19 2PY 0.01237 0.00805 0.00132 0.00065 0.00066 20 2PZ 0.00722 0.01437 0.00369 0.00349 0.00099 21 3S -0.01475 0.01146 0.00031 0.00069 0.00113 22 3PX -0.00312 0.01822 0.01057 0.01516 -0.00122 23 3PY 0.00540 0.00359 0.00090 -0.00047 0.00038 24 3PZ 0.00232 0.01266 -0.00004 0.01140 0.00142 25 4XX 0.00123 -0.00161 0.00080 0.00174 -0.00002 26 4YY -0.00158 -0.00022 -0.00043 -0.00022 -0.00004 27 4ZZ 0.00062 0.00152 -0.00031 -0.00113 0.00005 28 4XY 0.00021 0.00001 0.00000 0.00013 -0.00003 29 4XZ 0.00039 -0.00002 0.00016 0.00002 -0.00001 30 4YZ 0.00020 0.00018 -0.00002 0.00003 0.00000 31 3 C 1S -0.00002 -0.00006 0.00010 -0.00004 0.00000 32 2S -0.00118 0.00040 -0.00274 -0.00007 0.00000 33 2PX 0.00136 -0.00041 0.00143 0.00025 0.00000 34 2PY -0.00557 -0.00006 -0.00579 0.00006 0.00000 35 2PZ 0.00025 -0.00025 -0.00045 -0.00044 0.00000 36 3S -0.00157 -0.00090 -0.00347 -0.00043 0.00000 37 3PX 0.00466 -0.00292 0.00394 -0.00051 0.00010 38 3PY -0.00670 0.00027 -0.00164 -0.00011 0.00004 39 3PZ -0.00143 -0.00242 -0.00328 -0.00241 -0.00007 40 4XX -0.00002 -0.00013 -0.00004 0.00017 0.00000 41 4YY 0.00046 0.00005 0.00070 -0.00004 0.00000 42 4ZZ -0.00017 0.00010 -0.00027 -0.00007 0.00000 43 4XY 0.00008 0.00000 0.00010 0.00004 0.00000 44 4XZ -0.00002 -0.00001 -0.00001 0.00001 0.00000 45 4YZ 0.00005 0.00005 0.00006 0.00000 0.00000 46 4 C 1S -0.00027 0.00000 -0.00172 0.00000 0.00000 47 2S 0.01148 0.00000 0.02369 0.00000 -0.00042 48 2PX 0.00000 0.01910 0.00000 0.00000 0.00000 49 2PY 0.03098 0.00000 0.01764 0.00000 -0.00106 50 2PZ 0.00000 0.00000 0.00000 0.01655 0.00000 51 3S -0.00963 0.00000 0.00844 0.00000 -0.00148 52 3PX 0.00000 0.02602 0.00000 0.00000 0.00000 53 3PY 0.00844 0.00000 0.00146 0.00000 -0.00163 54 3PZ 0.00000 0.00000 0.00000 0.02467 0.00000 55 4XX -0.00148 0.00000 -0.00163 0.00000 0.00001 56 4YY 0.00401 0.00000 0.00113 0.00000 -0.00004 57 4ZZ -0.00135 0.00000 -0.00110 0.00000 0.00001 58 4XY 0.00000 0.00097 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00084 0.00000 61 5 H 1S 0.04347 0.00828 0.01001 0.02191 -0.00039 62 2S 0.03825 0.00516 0.00740 0.02134 0.00026 63 6 H 1S -0.00417 0.00012 -0.00334 0.00019 0.00000 64 2S -0.01700 0.00059 -0.01421 -0.00033 0.00011 65 7 C 1S 0.00001 0.00006 0.00000 0.00000 0.00000 66 2S -0.00029 -0.00144 0.00000 -0.00004 0.00000 67 2PX 0.00030 -0.00169 0.00000 -0.00016 0.00001 68 2PY 0.00000 -0.00001 -0.00003 0.00000 0.00000 69 2PZ -0.00001 -0.00008 0.00000 0.00001 0.00000 70 3S -0.00022 -0.00786 0.00001 -0.00039 0.00005 71 3PX 0.00035 -0.00258 0.00001 -0.00020 0.00034 72 3PY 0.00000 -0.00002 -0.00005 0.00000 0.00000 73 3PZ 0.00006 -0.00044 0.00000 0.00051 0.00003 74 4XX -0.00004 0.00027 0.00000 0.00003 0.00000 75 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 76 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 78 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00008 -0.00081 0.00003 -0.00026 0.00000 81 2S -0.00017 -0.00194 0.00021 -0.00063 -0.00004 82 9 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 83 2S 0.00003 -0.00038 -0.00004 -0.00003 0.00000 84 2PX -0.00037 -0.00238 -0.00037 -0.00012 0.00000 85 2PY 0.00000 0.00019 -0.00001 0.00002 0.00000 86 2PZ -0.00002 -0.00018 -0.00002 0.00015 0.00000 87 3S -0.00076 -0.00413 -0.00081 -0.00023 0.00000 88 3PX -0.00191 -0.00956 -0.00165 -0.00061 0.00000 89 3PY -0.00001 0.00282 0.00000 0.00017 0.00000 90 3PZ -0.00021 -0.00096 -0.00014 0.00122 0.00000 91 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 92 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 93 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 94 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 95 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00002 0.00006 0.00002 0.00000 0.00000 98 2S 0.00017 0.00120 0.00023 0.00028 0.00000 99 11 H 1S 0.00015 0.00000 0.00033 0.00000 0.00000 100 2S 0.00219 0.00018 0.00392 -0.00004 0.00000 101 12 H 1S -0.00450 -0.00158 -0.00036 -0.00043 -0.00001 102 2S -0.01535 -0.00582 -0.00203 -0.00017 -0.00026 103 13 C 1S 0.00001 0.00000 0.00001 0.00001 0.00000 104 2S -0.00036 0.00006 -0.00018 -0.00042 0.00000 105 2PX -0.00014 0.00004 -0.00033 -0.00003 0.00000 106 2PY -0.00023 -0.00038 0.00008 0.00010 0.00000 107 2PZ -0.00137 -0.00006 -0.00076 -0.00117 0.00000 108 3S -0.00468 -0.00148 -0.00260 -0.00055 -0.00002 109 3PX -0.00064 0.00000 -0.00082 0.00000 -0.00001 110 3PY -0.00149 -0.00158 0.00001 0.00079 -0.00003 111 3PZ -0.00522 -0.00027 -0.00249 -0.00211 0.00001 112 4XX 0.00004 0.00001 0.00003 0.00004 0.00000 113 4YY 0.00001 0.00001 0.00003 -0.00005 0.00000 114 4ZZ -0.00005 -0.00002 -0.00009 0.00001 0.00000 115 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 116 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 117 4YZ 0.00001 0.00000 0.00001 0.00003 0.00000 118 14 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 119 2S 0.00036 0.00036 0.00040 -0.00010 0.00000 120 15 H 1S 0.00004 0.00000 -0.00002 0.00010 0.00000 121 2S 0.00052 -0.00015 -0.00030 0.00142 0.00000 122 16 C 1S 0.00002 0.00001 0.00000 0.00012 0.00000 123 2S -0.00042 0.00002 -0.00003 -0.00177 0.00000 124 2PX -0.00083 0.00015 -0.00008 -0.00219 0.00000 125 2PY -0.00002 -0.00002 0.00019 0.00001 0.00000 126 2PZ -0.00011 -0.00079 -0.00014 0.00070 0.00001 127 3S 0.00248 0.00384 -0.00018 -0.00950 0.00010 128 3PX -0.00096 0.00004 -0.00014 -0.00300 0.00000 129 3PY 0.00009 -0.00003 0.00105 0.00013 0.00000 130 3PZ 0.00151 -0.00198 -0.00016 0.00127 0.00004 131 4XX 0.00006 -0.00008 0.00001 0.00026 0.00000 132 4YY -0.00007 -0.00007 0.00000 -0.00002 0.00000 133 4ZZ 0.00005 0.00033 -0.00001 -0.00022 0.00000 134 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 135 4XZ 0.00006 -0.00006 0.00001 0.00029 0.00000 136 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 137 17 H 1S 0.00005 -0.00005 0.00005 0.00015 0.00000 138 2S 0.00079 -0.00100 0.00047 0.00247 -0.00001 139 18 H 1S -0.00011 0.00013 -0.00002 -0.00096 0.00000 140 2S -0.00081 0.00059 -0.00011 -0.00406 0.00002 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 0.00001 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 0.00006 0.00001 0.00000 0.00000 147 3PX 0.00004 0.00032 0.00005 -0.00003 0.00000 148 3PY 0.00001 0.00002 0.00000 0.00001 0.00000 149 3PZ 0.00000 -0.00004 0.00000 -0.00001 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 O 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 0.00000 0.00000 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 0.00024 0.00001 -0.00003 0.00000 162 3PX 0.00008 0.00030 0.00004 0.00002 0.00000 163 3PY -0.00002 -0.00003 0.00001 0.00000 0.00000 164 3PZ -0.00003 -0.00005 0.00000 0.00003 0.00000 165 4XX 0.00000 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 -0.00004 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00003 0.00000 0.00001 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 -0.00005 0.00000 0.00001 0.00000 11 12 13 14 15 11 4YY 0.00114 12 4ZZ -0.00006 0.00089 13 4XY 0.00000 0.00000 0.00095 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 16 2 C 1S 0.00001 0.00000 -0.00008 -0.00009 -0.00007 17 2S -0.00046 0.00001 0.00083 0.00096 0.00068 18 2PX -0.00034 0.00041 0.00020 0.00031 0.00124 19 2PY -0.00027 0.00025 -0.00002 0.00105 -0.00001 20 2PZ -0.00033 -0.00055 0.00121 -0.00005 0.00005 21 3S -0.00076 -0.00044 0.00045 0.00026 0.00036 22 3PX 0.00008 0.00087 0.00000 -0.00001 0.00030 23 3PY -0.00056 -0.00013 0.00002 0.00009 0.00001 24 3PZ -0.00054 -0.00080 0.00025 0.00002 0.00004 25 4XX -0.00003 0.00002 0.00000 0.00000 -0.00007 26 4YY 0.00004 -0.00006 0.00000 -0.00010 0.00000 27 4ZZ -0.00005 0.00002 -0.00010 0.00001 -0.00002 28 4XY 0.00000 -0.00005 0.00001 0.00000 0.00001 29 4XZ -0.00005 0.00001 -0.00001 0.00003 0.00000 30 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00002 0.00000 0.00001 33 2PX 0.00001 0.00000 0.00000 0.00000 0.00005 34 2PY 0.00006 0.00000 0.00006 0.00000 0.00002 35 2PZ 0.00002 0.00000 0.00004 0.00000 0.00000 36 3S 0.00009 0.00005 0.00014 0.00000 0.00009 37 3PX -0.00006 -0.00002 0.00001 0.00000 0.00018 38 3PY 0.00012 0.00000 0.00014 0.00001 0.00006 39 3PZ 0.00006 0.00005 0.00012 0.00000 0.00002 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 47 2S 0.00362 -0.00047 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00201 0.00000 0.00000 49 2PY 0.00223 -0.00112 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00210 51 3S 0.00401 -0.00135 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00097 0.00000 0.00000 53 3PY 0.00113 -0.00110 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00084 55 4XX -0.00004 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00008 -0.00004 0.00000 0.00000 0.00000 57 4ZZ -0.00004 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00012 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00022 61 5 H 1S -0.00082 0.00160 0.00114 0.00172 0.00226 62 2S -0.00135 0.00254 0.00027 0.00030 0.00052 63 6 H 1S 0.00002 0.00000 0.00003 0.00000 0.00005 64 2S -0.00017 0.00014 0.00012 0.00000 0.00026 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00002 0.00000 0.00000 0.00000 0.00000 71 3PX -0.00007 -0.00009 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00001 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 88 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 89 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 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 -0.00001 0.00000 0.00000 101 12 H 1S 0.00009 -0.00001 0.00004 -0.00001 0.00002 102 2S 0.00097 -0.00025 0.00009 -0.00008 0.00008 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00003 0.00003 0.00000 -0.00001 -0.00004 109 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 110 3PY 0.00004 -0.00002 0.00000 -0.00002 0.00001 111 3PZ -0.00002 0.00003 -0.00003 0.00000 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00001 0.00000 124 2PX 0.00000 0.00002 0.00000 0.00001 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00006 0.00000 0.00005 0.00000 127 3S -0.00012 0.00019 0.00000 0.00008 -0.00001 128 3PX -0.00003 0.00015 0.00000 0.00001 0.00000 129 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 130 3PZ -0.00015 0.00050 -0.00001 0.00018 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00004 0.00000 -0.00001 -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 0.00000 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 C 1S 2.05499 17 2S -0.01344 0.32633 18 2PX 0.00000 0.00000 0.35439 19 2PY 0.00000 0.00000 0.00000 0.41151 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38399 21 3S -0.03645 0.23613 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11188 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07408 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09697 25 4XX -0.00090 -0.00921 0.00000 0.00000 0.00000 26 4YY -0.00145 0.00112 0.00000 0.00000 0.00000 27 4ZZ -0.00111 -0.00519 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00007 0.00000 -0.00020 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S 0.00007 -0.00089 0.00000 -0.00117 0.00000 37 3PX 0.00000 0.00000 -0.00148 0.00000 0.00000 38 3PY 0.00011 -0.00067 0.00000 0.00120 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 -0.00011 -0.00024 -0.00005 48 2PX 0.00000 -0.00001 0.00001 -0.00002 -0.00006 49 2PY 0.00000 -0.00030 -0.00025 -0.00053 -0.00010 50 2PZ 0.00000 -0.00005 -0.00008 -0.00005 0.00000 51 3S -0.00002 -0.00118 0.00136 -0.00557 0.00025 52 3PX -0.00006 0.00040 -0.00041 -0.00006 -0.00025 53 3PY 0.00010 -0.00274 0.00143 -0.00579 -0.00045 54 3PZ -0.00004 -0.00007 0.00025 0.00006 -0.00044 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00001 0.00006 0.00002 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00002 0.00000 0.00006 0.00004 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00005 0.00002 0.00000 61 5 H 1S 0.00000 -0.00020 -0.00035 0.00000 -0.00037 62 2S 0.00026 -0.00342 -0.00577 0.00001 -0.00550 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00013 0.00023 0.00019 0.00011 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00008 0.00013 0.00001 0.00005 67 2PX 0.00000 0.00003 0.00204 0.00028 0.00071 68 2PY 0.00000 -0.00002 0.00020 -0.00001 0.00004 69 2PZ 0.00000 0.00007 0.00111 0.00010 0.00022 70 3S 0.00016 -0.00065 0.00234 0.00090 -0.00066 71 3PX 0.00003 -0.00040 0.00812 0.00149 0.00512 72 3PY 0.00000 -0.00033 0.00105 0.00026 0.00060 73 3PZ 0.00004 0.00025 0.00632 0.00056 0.00003 74 4XX 0.00000 0.00003 0.00012 0.00002 0.00006 75 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 77 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 78 4XZ 0.00000 0.00002 0.00007 0.00001 0.00001 79 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 80 8 H 1S 0.00000 -0.00002 -0.00005 0.00000 -0.00004 81 2S 0.00003 -0.00065 -0.00108 0.00000 -0.00122 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 -0.00020 -0.00015 -0.00051 0.00013 88 3PX 0.00001 -0.00047 -0.00029 -0.00024 -0.00025 89 3PY -0.00001 0.00003 -0.00009 -0.00035 0.00017 90 3PZ 0.00000 -0.00022 -0.00033 -0.00015 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00002 0.00003 0.00003 0.00003 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00002 0.00000 0.00006 0.00000 101 12 H 1S -0.00196 0.03098 0.00105 0.09692 0.00069 102 2S -0.00121 0.01237 0.00024 0.06457 0.00048 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00002 0.00000 -0.00008 -0.00005 105 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2PY 0.00000 -0.00011 0.00000 -0.00027 -0.00017 107 2PZ 0.00000 -0.00004 0.00000 -0.00004 -0.00006 108 3S 0.00000 -0.00058 -0.00039 -0.00336 0.00006 109 3PX 0.00000 -0.00008 0.00020 -0.00018 0.00002 110 3PY 0.00009 -0.00203 -0.00020 -0.00450 -0.00131 111 3PZ 0.00000 -0.00047 -0.00018 -0.00023 -0.00028 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 114 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00001 0.00000 0.00003 0.00002 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00009 0.00011 0.00015 0.00006 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00006 0.00001 0.00010 0.00023 122 16 C 1S 0.00000 -0.00019 -0.00012 -0.00024 -0.00095 123 2S -0.00020 0.00510 0.00225 0.00424 0.01884 124 2PX -0.00009 0.00177 0.00002 0.00094 0.00648 125 2PY -0.00019 0.00372 0.00070 -0.00061 0.01258 126 2PZ -0.00117 0.02397 0.00790 0.01391 0.04482 127 3S 0.00013 0.00692 0.00564 0.00982 0.01743 128 3PX -0.00008 0.00179 0.00000 0.00068 0.00365 129 3PY -0.00024 0.00226 0.00058 0.00034 0.00760 130 3PZ -0.00127 0.01980 0.00425 0.00822 0.01548 131 4XX 0.00000 -0.00030 0.00003 -0.00007 -0.00038 132 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00029 133 4ZZ -0.00007 0.00165 0.00057 0.00108 0.00023 134 4XY 0.00000 0.00007 0.00004 0.00000 0.00021 135 4XZ -0.00002 0.00039 0.00047 0.00020 0.00058 136 4YZ -0.00005 0.00083 0.00023 0.00005 0.00129 137 17 H 1S 0.00000 -0.00015 -0.00026 0.00000 -0.00029 138 2S 0.00020 -0.00288 -0.00585 -0.00011 -0.00246 139 18 H 1S 0.00000 -0.00019 0.00001 -0.00001 -0.00045 140 2S 0.00018 -0.00332 -0.00013 -0.00012 -0.00666 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 O 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 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 -0.00009 0.00000 0.00001 162 3PX 0.00000 -0.00011 -0.00099 -0.00002 -0.00003 163 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 164 3PZ 0.00000 -0.00001 -0.00009 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 0.00003 0.00000 -0.00001 21 22 23 24 25 21 3S 0.30063 22 3PX 0.00000 0.12487 23 3PY 0.00000 0.00000 0.05321 24 3PZ 0.00000 0.00000 0.00000 0.09659 25 4XX -0.00711 0.00000 0.00000 0.00000 0.00149 26 4YY 0.00243 0.00000 0.00000 0.00000 -0.00017 27 4ZZ -0.00427 0.00000 0.00000 0.00000 0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00007 0.00000 0.00011 0.00000 0.00000 32 2S -0.00089 0.00000 -0.00067 0.00000 0.00000 33 2PX 0.00000 -0.00148 0.00000 0.00000 0.00000 34 2PY -0.00117 0.00000 0.00120 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 36 3S -0.00468 0.00000 -0.00138 0.00000 0.00001 37 3PX 0.00000 -0.00748 0.00000 0.00000 0.00000 38 3PY -0.00138 0.00000 0.00481 0.00000 -0.00001 39 3PZ 0.00000 0.00000 0.00000 -0.00447 0.00000 40 4XX 0.00001 0.00000 -0.00001 0.00000 0.00000 41 4YY 0.00002 0.00000 -0.00005 0.00000 0.00000 42 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 46 4 C 1S 0.00004 0.00004 0.00006 0.00003 0.00000 47 2S -0.00122 -0.00090 -0.00155 -0.00048 0.00000 48 2PX -0.00102 -0.00004 -0.00010 -0.00104 -0.00001 49 2PY -0.00147 -0.00124 0.00064 -0.00151 -0.00001 50 2PZ -0.00108 -0.00095 -0.00066 -0.00021 0.00001 51 3S -0.00157 0.00466 -0.00670 -0.00143 -0.00002 52 3PX -0.00090 -0.00292 0.00027 -0.00242 -0.00013 53 3PY -0.00347 0.00394 -0.00164 -0.00328 -0.00004 54 3PZ -0.00043 -0.00051 -0.00011 -0.00241 0.00017 55 4XX 0.00000 0.00010 0.00004 -0.00007 0.00000 56 4YY 0.00009 -0.00006 0.00012 0.00006 0.00000 57 4ZZ 0.00005 -0.00002 0.00000 0.00005 0.00000 58 4XY 0.00014 0.00001 0.00014 0.00012 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00009 0.00018 0.00006 0.00002 0.00000 61 5 H 1S -0.00410 -0.00228 -0.00011 -0.00102 0.00002 62 2S -0.01509 -0.01064 -0.00027 -0.00394 0.00015 63 6 H 1S 0.00011 0.00012 0.00006 0.00007 0.00000 64 2S 0.00169 0.00167 0.00108 0.00063 0.00000 65 7 C 1S 0.00004 0.00004 -0.00002 -0.00005 0.00000 66 2S 0.00014 -0.00038 0.00039 0.00064 0.00003 67 2PX 0.00061 0.00776 0.00085 0.00475 0.00009 68 2PY 0.00007 0.00087 -0.00007 0.00059 0.00003 69 2PZ 0.00128 0.00549 0.00059 0.00007 0.00004 70 3S 0.00126 0.00244 0.00172 0.00107 0.00037 71 3PX 0.00341 0.01261 0.00220 0.01182 0.00046 72 3PY 0.00015 0.00214 -0.00001 0.00151 0.00013 73 3PZ 0.00207 0.01154 0.00088 -0.00216 0.00026 74 4XX 0.00056 0.00070 0.00021 0.00048 -0.00001 75 4YY -0.00011 -0.00015 -0.00003 -0.00009 0.00000 76 4ZZ -0.00023 -0.00026 -0.00012 -0.00012 0.00000 77 4XY -0.00001 0.00006 0.00004 0.00003 0.00000 78 4XZ 0.00006 0.00018 0.00002 0.00001 0.00000 79 4YZ 0.00000 0.00007 0.00001 0.00000 0.00000 80 8 H 1S -0.00059 -0.00157 0.00000 -0.00084 0.00000 81 2S -0.00382 -0.00490 -0.00003 -0.00395 0.00006 82 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 83 2S -0.00008 -0.00017 -0.00005 -0.00007 0.00000 84 2PX 0.00018 -0.00033 0.00062 0.00000 0.00000 85 2PY -0.00011 -0.00054 -0.00002 -0.00031 0.00000 86 2PZ 0.00003 -0.00033 0.00023 0.00000 0.00000 87 3S -0.00008 -0.00065 -0.00001 0.00038 0.00004 88 3PX 0.00010 -0.00161 0.00159 -0.00078 0.00010 89 3PY -0.00080 0.00022 -0.00060 -0.00008 -0.00008 90 3PZ 0.00043 -0.00177 0.00093 -0.00006 0.00007 91 4XX 0.00001 -0.00002 0.00002 -0.00001 0.00000 92 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 93 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 94 4XY 0.00001 0.00007 0.00002 0.00004 0.00000 95 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 96 4YZ 0.00001 0.00005 0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00004 -0.00001 0.00002 0.00000 98 2S 0.00009 0.00051 -0.00013 0.00041 0.00000 99 11 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 100 2S 0.00020 0.00003 -0.00016 0.00001 0.00000 101 12 H 1S 0.04240 0.00025 0.04297 0.00017 -0.00103 102 2S 0.02340 -0.00063 0.04178 -0.00010 -0.00176 103 13 C 1S 0.00002 0.00001 0.00005 0.00001 0.00000 104 2S -0.00040 -0.00009 -0.00095 -0.00046 0.00000 105 2PX -0.00011 -0.00004 0.00000 0.00006 0.00000 106 2PY -0.00123 -0.00020 -0.00108 -0.00158 0.00000 107 2PZ 0.00017 -0.00019 0.00178 -0.00044 0.00000 108 3S -0.00142 -0.00184 -0.00547 0.00200 -0.00002 109 3PX -0.00033 0.00051 -0.00014 0.00022 0.00000 110 3PY -0.00425 -0.00083 -0.00385 -0.00215 -0.00003 111 3PZ 0.00049 -0.00062 0.00275 -0.00015 -0.00003 112 4XX 0.00001 0.00001 -0.00005 0.00000 0.00000 113 4YY 0.00002 0.00003 0.00004 -0.00010 0.00000 114 4ZZ -0.00002 -0.00004 0.00006 0.00006 0.00000 115 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 116 4XZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 117 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 118 14 H 1S 0.00004 0.00005 -0.00005 0.00002 0.00000 119 2S 0.00041 0.00089 -0.00025 -0.00010 0.00000 120 15 H 1S -0.00001 0.00000 -0.00011 0.00024 0.00000 121 2S 0.00004 0.00006 -0.00014 0.00192 0.00001 122 16 C 1S -0.00008 -0.00013 -0.00030 -0.00056 0.00000 123 2S 0.00439 0.00144 0.00327 0.01093 -0.00025 124 2PX 0.00232 0.00002 0.00013 0.00151 0.00003 125 2PY 0.00318 0.00032 -0.00170 0.00724 -0.00003 126 2PZ 0.02221 0.00379 0.00268 0.01200 -0.00056 127 3S 0.00013 0.00757 0.00649 -0.00033 -0.00076 128 3PX 0.00180 -0.00074 -0.00003 0.00122 -0.00020 129 3PY 0.00225 0.00009 -0.00189 0.00562 -0.00013 130 3PZ 0.01207 0.00263 0.00065 0.00190 -0.00046 131 4XX -0.00096 -0.00026 0.00001 0.00003 0.00002 132 4YY -0.00038 -0.00014 -0.00034 -0.00005 0.00000 133 4ZZ 0.00238 0.00065 0.00048 -0.00049 -0.00005 134 4XY 0.00004 0.00006 0.00001 0.00003 0.00000 135 4XZ 0.00013 0.00053 0.00001 0.00015 0.00000 136 4YZ 0.00035 0.00005 0.00023 0.00018 -0.00002 137 17 H 1S -0.00231 -0.00206 0.00009 0.00032 0.00003 138 2S -0.01153 -0.01242 -0.00013 0.00542 0.00057 139 18 H 1S -0.00122 -0.00012 0.00015 -0.00578 0.00000 140 2S -0.00380 -0.00091 0.00030 -0.01806 -0.00007 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 143 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00007 -0.00005 -0.00008 -0.00001 0.00000 147 3PX -0.00007 0.00013 -0.00022 0.00000 0.00000 148 3PY -0.00007 0.00009 -0.00003 0.00000 0.00000 149 3PZ -0.00001 0.00000 -0.00002 0.00002 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 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S 0.00004 0.00008 0.00001 -0.00002 0.00000 158 2PX -0.00039 -0.00078 -0.00007 -0.00008 0.00000 159 2PY -0.00002 0.00002 0.00001 0.00000 0.00000 160 2PZ -0.00005 -0.00006 -0.00001 0.00011 0.00000 161 3S 0.00004 0.00079 0.00005 -0.00007 -0.00001 162 3PX -0.00341 -0.00509 -0.00042 -0.00053 0.00003 163 3PY -0.00013 0.00011 0.00010 -0.00002 0.00000 164 3PZ -0.00044 -0.00047 -0.00005 0.00119 0.00000 165 4XX -0.00002 0.00010 0.00000 0.00001 0.00000 166 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 167 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00002 0.00001 0.00001 -0.00001 0.00000 174 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00009 0.00016 0.00004 -0.00002 0.00000 177 3PX 0.00002 -0.00008 -0.00005 -0.00002 0.00000 178 3PY -0.00005 -0.00006 0.00000 0.00000 0.00000 179 3PZ 0.00002 0.00004 0.00002 0.00010 0.00000 180 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00003 -0.00003 -0.00002 0.00000 0.00000 188 23 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 189 2S 0.00037 0.00025 0.00025 -0.00019 0.00000 26 27 28 29 30 26 4YY 0.00186 27 4ZZ -0.00024 0.00145 28 4XY 0.00000 0.00000 0.00042 29 4XZ 0.00000 0.00000 0.00000 0.00069 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 38 3PY -0.00005 0.00001 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00003 0.00000 0.00001 0.00000 0.00001 48 2PX 0.00001 0.00001 0.00000 0.00000 0.00001 49 2PY 0.00014 -0.00001 0.00006 -0.00001 0.00004 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 51 3S 0.00046 -0.00017 0.00008 -0.00002 0.00005 52 3PX 0.00005 0.00010 0.00000 -0.00001 0.00005 53 3PY 0.00070 -0.00027 0.00010 -0.00001 0.00006 54 3PZ -0.00004 -0.00007 0.00004 0.00001 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00001 0.00006 0.00000 0.00005 0.00000 62 2S -0.00035 0.00070 -0.00002 0.00009 -0.00002 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00003 0.00009 0.00001 68 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 69 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 70 3S -0.00017 -0.00001 0.00003 0.00009 0.00000 71 3PX -0.00022 0.00002 0.00005 0.00022 0.00004 72 3PY 0.00000 -0.00004 0.00000 0.00006 0.00000 73 3PZ -0.00007 -0.00001 0.00005 0.00001 0.00000 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 -0.00002 0.00003 0.00000 0.00002 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00002 -0.00002 0.00000 0.00001 0.00000 88 3PX -0.00002 -0.00004 0.00002 0.00001 0.00000 89 3PY 0.00003 0.00001 0.00000 -0.00001 0.00000 90 3PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 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 0.00000 0.00000 101 12 H 1S 0.00754 -0.00119 0.00009 0.00001 0.00008 102 2S 0.00684 -0.00308 0.00002 0.00000 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00000 0.00000 0.00000 0.00001 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00005 -0.00001 0.00000 0.00000 0.00005 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00026 -0.00011 0.00001 0.00000 0.00006 109 3PX 0.00001 0.00000 0.00000 -0.00001 0.00000 110 3PY 0.00058 -0.00029 0.00001 -0.00001 0.00017 111 3PZ 0.00000 0.00001 0.00000 0.00000 0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00001 0.00001 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 122 16 C 1S 0.00001 -0.00008 0.00000 -0.00002 -0.00004 123 2S -0.00028 0.00173 0.00008 0.00027 0.00071 124 2PX -0.00004 0.00057 0.00002 0.00055 0.00018 125 2PY -0.00005 0.00113 0.00000 0.00016 0.00007 126 2PZ -0.00047 -0.00015 0.00023 0.00036 0.00127 127 3S -0.00147 0.00324 0.00007 0.00015 0.00038 128 3PX -0.00007 0.00038 0.00002 0.00045 0.00004 129 3PY -0.00035 0.00081 0.00000 0.00003 0.00015 130 3PZ -0.00095 0.00011 0.00007 0.00003 0.00018 131 4XX -0.00001 0.00000 0.00000 0.00000 -0.00003 132 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 133 4ZZ -0.00006 0.00007 0.00000 -0.00001 -0.00002 134 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 135 4XZ -0.00001 -0.00007 0.00001 -0.00005 0.00001 136 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 138 2S -0.00014 -0.00023 -0.00001 0.00030 -0.00002 139 18 H 1S 0.00000 0.00014 0.00000 0.00002 0.00000 140 2S -0.00012 0.00070 0.00000 0.00008 -0.00003 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 31 32 33 34 35 31 3 C 1S 2.05499 32 2S -0.01344 0.32633 33 2PX 0.00000 0.00000 0.35439 34 2PY 0.00000 0.00000 0.00000 0.41151 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38399 36 3S -0.03645 0.23612 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11188 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07408 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09697 40 4XX -0.00090 -0.00921 0.00000 0.00000 0.00000 41 4YY -0.00145 0.00112 0.00000 0.00000 0.00000 42 4ZZ -0.00111 -0.00519 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00054 -0.00132 -0.00067 -0.00092 47 2S -0.00058 0.01134 0.02021 0.00937 0.01358 48 2PX -0.00143 0.02093 -0.00057 0.01826 0.03416 49 2PY -0.00062 0.00936 0.01792 -0.00036 0.00933 50 2PZ -0.00090 0.01262 0.03914 0.00746 0.00059 51 3S 0.00070 0.00574 0.00749 0.01238 0.00721 52 3PX -0.00061 0.01223 0.00366 0.00805 0.01436 53 3PY -0.00036 0.00249 0.01210 0.00131 0.00369 54 3PZ 0.00035 0.00196 0.01594 0.00065 0.00349 55 4XX -0.00003 0.00050 -0.00076 0.00066 0.00099 56 4YY 0.00001 -0.00046 -0.00034 -0.00027 -0.00033 57 4ZZ 0.00000 0.00001 0.00041 0.00025 -0.00055 58 4XY -0.00008 0.00083 0.00020 -0.00002 0.00121 59 4XZ -0.00009 0.00096 0.00031 0.00105 -0.00005 60 4YZ -0.00007 0.00068 0.00124 -0.00001 0.00005 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00013 0.00023 0.00019 0.00011 63 6 H 1S 0.00000 -0.00020 -0.00035 0.00000 -0.00037 64 2S 0.00026 -0.00342 -0.00577 0.00001 -0.00550 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 -0.00020 -0.00015 -0.00051 0.00013 71 3PX 0.00001 -0.00046 -0.00029 -0.00024 -0.00025 72 3PY -0.00001 0.00003 -0.00009 -0.00035 0.00017 73 3PZ 0.00000 -0.00022 -0.00033 -0.00015 0.00000 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 0.00002 0.00003 0.00003 0.00003 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00008 0.00013 0.00001 0.00005 84 2PX 0.00000 0.00003 0.00204 0.00028 0.00071 85 2PY 0.00000 -0.00002 0.00020 -0.00001 0.00004 86 2PZ 0.00000 0.00007 0.00111 0.00010 0.00022 87 3S 0.00016 -0.00065 0.00234 0.00090 -0.00066 88 3PX 0.00003 -0.00040 0.00812 0.00149 0.00512 89 3PY 0.00000 -0.00033 0.00105 0.00026 0.00060 90 3PZ 0.00004 0.00025 0.00632 0.00056 0.00003 91 4XX 0.00000 0.00003 0.00012 0.00002 0.00006 92 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4ZZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 94 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 95 4XZ 0.00000 0.00002 0.00007 0.00001 0.00001 96 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 97 10 H 1S 0.00000 -0.00002 -0.00005 0.00000 -0.00004 98 2S 0.00003 -0.00065 -0.00108 0.00000 -0.00122 99 11 H 1S -0.00196 0.03098 0.00105 0.09692 0.00070 100 2S -0.00121 0.01237 0.00024 0.06456 0.00049 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00000 0.00006 0.00000 103 13 C 1S 0.00000 -0.00019 -0.00012 -0.00024 -0.00095 104 2S -0.00020 0.00510 0.00225 0.00423 0.01884 105 2PX -0.00009 0.00177 0.00002 0.00094 0.00649 106 2PY -0.00019 0.00371 0.00070 -0.00061 0.01257 107 2PZ -0.00117 0.02397 0.00790 0.01389 0.04482 108 3S 0.00013 0.00692 0.00564 0.00981 0.01743 109 3PX -0.00008 0.00180 -0.00001 0.00069 0.00365 110 3PY -0.00024 0.00226 0.00058 0.00034 0.00759 111 3PZ -0.00127 0.01980 0.00425 0.00821 0.01549 112 4XX 0.00000 -0.00030 0.00003 -0.00007 -0.00038 113 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00029 114 4ZZ -0.00007 0.00165 0.00057 0.00108 0.00023 115 4XY 0.00000 0.00007 0.00004 0.00000 0.00021 116 4XZ -0.00002 0.00039 0.00047 0.00020 0.00058 117 4YZ -0.00005 0.00082 0.00023 0.00005 0.00129 118 14 H 1S 0.00000 -0.00015 -0.00026 0.00000 -0.00029 119 2S 0.00020 -0.00288 -0.00585 -0.00011 -0.00246 120 15 H 1S 0.00000 -0.00019 0.00001 -0.00001 -0.00045 121 2S 0.00018 -0.00332 -0.00013 -0.00012 -0.00666 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00002 0.00000 -0.00008 -0.00005 124 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 125 2PY 0.00000 -0.00011 0.00000 -0.00027 -0.00017 126 2PZ 0.00000 -0.00004 0.00000 -0.00004 -0.00006 127 3S 0.00000 -0.00058 -0.00039 -0.00336 0.00006 128 3PX 0.00000 -0.00008 0.00020 -0.00018 0.00002 129 3PY 0.00009 -0.00203 -0.00020 -0.00450 -0.00131 130 3PZ 0.00000 -0.00047 -0.00018 -0.00024 -0.00028 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 133 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00001 0.00000 0.00003 0.00002 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00009 0.00011 0.00015 0.00006 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00006 0.00001 0.00010 0.00023 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 0.00003 0.00000 -0.00001 36 37 38 39 40 36 3S 0.30060 37 3PX 0.00000 0.12487 38 3PY 0.00000 0.00000 0.05321 39 3PZ 0.00000 0.00000 0.00000 0.09658 40 4XX -0.00711 0.00000 0.00000 0.00000 0.00149 41 4YY 0.00243 0.00000 0.00000 0.00000 -0.00017 42 4ZZ -0.00427 0.00000 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00055 -0.00102 -0.00059 -0.00032 -0.00004 47 2S 0.01143 0.01276 0.00676 0.00386 0.00057 48 2PX 0.02145 0.00242 0.00702 0.01528 -0.00099 49 2PY 0.00591 0.00817 -0.00073 0.00376 0.00080 50 2PZ 0.01306 0.02060 0.00274 0.00259 0.00133 51 3S -0.01474 -0.00312 0.00541 0.00232 0.00123 52 3PX 0.01146 0.01823 0.00359 0.01266 -0.00161 53 3PY 0.00031 0.01058 0.00090 -0.00004 0.00080 54 3PZ 0.00070 0.01516 -0.00047 0.01140 0.00174 55 4XX 0.00113 -0.00122 0.00038 0.00142 -0.00002 56 4YY -0.00076 0.00008 -0.00056 -0.00054 -0.00003 57 4ZZ -0.00044 0.00087 -0.00013 -0.00080 0.00002 58 4XY 0.00045 0.00000 0.00002 0.00025 0.00000 59 4XZ 0.00026 -0.00001 0.00009 0.00002 0.00000 60 4YZ 0.00036 0.00030 0.00001 0.00004 -0.00007 61 5 H 1S 0.00011 0.00012 0.00006 0.00007 0.00000 62 2S 0.00169 0.00167 0.00108 0.00063 0.00000 63 6 H 1S -0.00410 -0.00228 -0.00011 -0.00102 0.00002 64 2S -0.01509 -0.01064 -0.00027 -0.00393 0.00015 65 7 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S -0.00008 -0.00017 -0.00005 -0.00007 0.00000 67 2PX 0.00018 -0.00033 0.00062 0.00000 0.00000 68 2PY -0.00011 -0.00054 -0.00002 -0.00031 0.00000 69 2PZ 0.00003 -0.00033 0.00023 0.00000 0.00000 70 3S -0.00008 -0.00065 -0.00001 0.00038 0.00004 71 3PX 0.00010 -0.00161 0.00159 -0.00078 0.00010 72 3PY -0.00080 0.00022 -0.00060 -0.00008 -0.00008 73 3PZ 0.00043 -0.00177 0.00093 -0.00006 0.00007 74 4XX 0.00001 -0.00002 0.00002 -0.00001 0.00000 75 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 76 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 77 4XY 0.00001 0.00007 0.00002 0.00004 0.00000 78 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 79 4YZ 0.00001 0.00005 0.00001 0.00000 0.00000 80 8 H 1S 0.00000 0.00004 -0.00001 0.00002 0.00000 81 2S 0.00009 0.00051 -0.00013 0.00041 0.00000 82 9 C 1S 0.00004 0.00004 -0.00002 -0.00005 0.00000 83 2S 0.00014 -0.00038 0.00039 0.00064 0.00003 84 2PX 0.00061 0.00776 0.00085 0.00475 0.00009 85 2PY 0.00007 0.00087 -0.00007 0.00059 0.00003 86 2PZ 0.00128 0.00549 0.00059 0.00007 0.00004 87 3S 0.00126 0.00244 0.00172 0.00107 0.00037 88 3PX 0.00341 0.01261 0.00220 0.01182 0.00046 89 3PY 0.00015 0.00214 -0.00001 0.00151 0.00013 90 3PZ 0.00207 0.01154 0.00088 -0.00216 0.00026 91 4XX 0.00056 0.00070 0.00021 0.00048 -0.00001 92 4YY -0.00011 -0.00015 -0.00003 -0.00009 0.00000 93 4ZZ -0.00023 -0.00026 -0.00012 -0.00012 0.00000 94 4XY -0.00001 0.00006 0.00004 0.00003 0.00000 95 4XZ 0.00006 0.00018 0.00002 0.00001 0.00000 96 4YZ 0.00000 0.00007 0.00001 0.00000 0.00000 97 10 H 1S -0.00059 -0.00157 0.00000 -0.00084 0.00000 98 2S -0.00382 -0.00490 -0.00003 -0.00395 0.00006 99 11 H 1S 0.04240 0.00025 0.04296 0.00017 -0.00103 100 2S 0.02340 -0.00063 0.04178 -0.00010 -0.00176 101 12 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 102 2S 0.00020 0.00003 -0.00016 0.00001 0.00000 103 13 C 1S -0.00008 -0.00013 -0.00030 -0.00056 0.00000 104 2S 0.00439 0.00144 0.00327 0.01093 -0.00025 105 2PX 0.00233 0.00002 0.00013 0.00152 0.00003 106 2PY 0.00318 0.00032 -0.00170 0.00723 -0.00003 107 2PZ 0.02221 0.00380 0.00268 0.01200 -0.00056 108 3S 0.00013 0.00758 0.00649 -0.00033 -0.00076 109 3PX 0.00180 -0.00075 -0.00003 0.00123 -0.00020 110 3PY 0.00225 0.00009 -0.00189 0.00562 -0.00013 111 3PZ 0.01207 0.00263 0.00065 0.00190 -0.00046 112 4XX -0.00096 -0.00026 0.00001 0.00004 0.00002 113 4YY -0.00038 -0.00014 -0.00034 -0.00005 0.00000 114 4ZZ 0.00238 0.00065 0.00048 -0.00049 -0.00005 115 4XY 0.00004 0.00005 0.00001 0.00003 0.00000 116 4XZ 0.00013 0.00053 0.00001 0.00015 0.00000 117 4YZ 0.00035 0.00005 0.00023 0.00018 -0.00002 118 14 H 1S -0.00231 -0.00206 0.00009 0.00032 0.00003 119 2S -0.01153 -0.01243 -0.00013 0.00542 0.00057 120 15 H 1S -0.00122 -0.00012 0.00015 -0.00578 0.00000 121 2S -0.00380 -0.00091 0.00030 -0.01806 -0.00007 122 16 C 1S 0.00002 0.00001 0.00005 0.00001 0.00000 123 2S -0.00040 -0.00009 -0.00095 -0.00046 0.00000 124 2PX -0.00011 -0.00004 0.00000 0.00005 0.00000 125 2PY -0.00123 -0.00020 -0.00108 -0.00158 0.00000 126 2PZ 0.00017 -0.00019 0.00178 -0.00044 0.00000 127 3S -0.00142 -0.00184 -0.00547 0.00200 -0.00002 128 3PX -0.00033 0.00051 -0.00015 0.00022 0.00000 129 3PY -0.00425 -0.00083 -0.00385 -0.00215 -0.00003 130 3PZ 0.00049 -0.00062 0.00275 -0.00015 -0.00003 131 4XX 0.00001 0.00001 -0.00005 0.00000 0.00000 132 4YY 0.00002 0.00003 0.00004 -0.00010 0.00000 133 4ZZ -0.00002 -0.00004 0.00006 0.00006 0.00000 134 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 135 4XZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 136 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 137 17 H 1S 0.00004 0.00005 -0.00005 0.00002 0.00000 138 2S 0.00041 0.00088 -0.00025 -0.00009 0.00000 139 18 H 1S -0.00001 0.00000 -0.00011 0.00024 0.00000 140 2S 0.00004 0.00006 -0.00014 0.00192 0.00001 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 158 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00007 -0.00005 -0.00008 -0.00001 0.00000 162 3PX -0.00007 0.00013 -0.00022 0.00000 0.00000 163 3PY -0.00007 0.00009 -0.00003 0.00000 0.00000 164 3PZ -0.00001 0.00000 -0.00002 0.00002 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00002 0.00001 0.00001 -0.00001 0.00000 174 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00009 0.00016 0.00004 -0.00002 0.00000 177 3PX 0.00002 -0.00008 -0.00005 -0.00002 0.00000 178 3PY -0.00005 -0.00006 0.00000 0.00000 0.00000 179 3PZ 0.00002 0.00004 0.00002 0.00010 0.00000 180 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00003 -0.00003 -0.00002 0.00000 0.00000 188 23 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 189 2S 0.00037 0.00025 0.00025 -0.00019 0.00000 41 42 43 44 45 41 4YY 0.00186 42 4ZZ -0.00024 0.00145 43 4XY 0.00000 0.00000 0.00042 44 4XZ 0.00000 0.00000 0.00000 0.00069 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 46 4 C 1S 0.00002 0.00000 -0.00008 -0.00011 -0.00006 47 2S -0.00045 -0.00019 0.00083 0.00116 0.00065 48 2PX -0.00024 0.00034 0.00030 0.00034 0.00116 49 2PY -0.00025 0.00013 -0.00003 0.00095 -0.00001 50 2PZ -0.00019 -0.00071 0.00116 0.00003 0.00009 51 3S -0.00158 0.00062 0.00021 0.00039 0.00020 52 3PX -0.00022 0.00152 0.00001 -0.00002 0.00018 53 3PY -0.00043 -0.00031 0.00000 0.00016 -0.00002 54 3PZ -0.00022 -0.00113 0.00013 0.00002 0.00003 55 4XX -0.00004 0.00005 -0.00003 -0.00001 0.00000 56 4YY 0.00004 -0.00005 0.00000 -0.00005 0.00000 57 4ZZ -0.00006 0.00002 -0.00005 0.00001 -0.00002 58 4XY 0.00000 -0.00010 0.00001 -0.00001 0.00000 59 4XZ -0.00010 0.00001 0.00000 0.00003 0.00000 60 4YZ 0.00000 -0.00002 0.00001 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00006 0.00000 0.00005 0.00000 64 2S -0.00035 0.00070 -0.00002 0.00009 -0.00002 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00002 -0.00002 0.00000 0.00001 0.00000 71 3PX -0.00002 -0.00004 0.00002 0.00001 0.00000 72 3PY 0.00003 0.00001 0.00000 -0.00001 0.00000 73 3PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00002 0.00000 84 2PX -0.00001 0.00000 0.00003 0.00009 0.00001 85 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 86 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 87 3S -0.00017 -0.00001 0.00003 0.00009 0.00000 88 3PX -0.00022 0.00002 0.00005 0.00022 0.00004 89 3PY 0.00000 -0.00004 0.00000 0.00006 0.00000 90 3PZ -0.00007 -0.00001 0.00005 0.00001 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00002 0.00003 0.00000 0.00002 0.00000 99 11 H 1S 0.00754 -0.00119 0.00009 0.00001 0.00008 100 2S 0.00684 -0.00308 0.00002 0.00000 0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S 0.00001 -0.00008 0.00000 -0.00002 -0.00004 104 2S -0.00028 0.00173 0.00008 0.00027 0.00071 105 2PX -0.00004 0.00057 0.00002 0.00055 0.00018 106 2PY -0.00005 0.00113 0.00000 0.00016 0.00007 107 2PZ -0.00047 -0.00015 0.00023 0.00037 0.00127 108 3S -0.00147 0.00324 0.00007 0.00015 0.00037 109 3PX -0.00007 0.00038 0.00002 0.00045 0.00004 110 3PY -0.00035 0.00081 0.00000 0.00003 0.00015 111 3PZ -0.00095 0.00011 0.00007 0.00003 0.00018 112 4XX -0.00001 0.00000 0.00000 0.00000 -0.00003 113 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 114 4ZZ -0.00006 0.00007 0.00000 -0.00001 -0.00002 115 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 116 4XZ -0.00001 -0.00007 0.00001 -0.00005 0.00001 117 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 119 2S -0.00014 -0.00023 -0.00001 0.00030 -0.00002 120 15 H 1S 0.00000 0.00014 0.00000 0.00002 0.00000 121 2S -0.00012 0.00070 0.00000 0.00008 -0.00003 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00000 0.00000 0.00001 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00005 -0.00001 0.00000 0.00000 0.00005 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00026 -0.00011 0.00001 0.00000 0.00006 128 3PX 0.00001 0.00000 0.00000 -0.00001 0.00000 129 3PY 0.00058 -0.00029 0.00001 -0.00001 0.00017 130 3PZ 0.00000 0.00001 0.00000 0.00000 0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00001 0.00001 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 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 0.00000 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 46 47 48 49 50 46 4 C 1S 2.05271 47 2S -0.01361 0.32496 48 2PX 0.00000 0.00000 0.36897 49 2PY 0.00000 0.00000 0.00000 0.41335 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39022 51 3S -0.02960 0.20116 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10335 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07886 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09568 55 4XX -0.00113 -0.00672 0.00000 0.00000 0.00000 56 4YY -0.00134 -0.00219 0.00000 0.00000 0.00000 57 4ZZ -0.00127 -0.00380 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00017 -0.00007 -0.00057 -0.00007 62 2S 0.00019 -0.00265 -0.00091 -0.00840 -0.00152 63 6 H 1S -0.00198 0.03084 0.02437 0.02405 0.04947 64 2S -0.00120 0.01190 0.01602 0.01555 0.03424 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 -0.00005 -0.00055 -0.00007 -0.00003 71 3PX 0.00000 -0.00017 -0.00188 -0.00021 -0.00012 72 3PY 0.00000 -0.00002 0.00051 0.00001 0.00004 73 3PZ 0.00000 0.00000 -0.00014 -0.00002 0.00020 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 0.00011 0.00000 0.00003 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 84 2PX 0.00000 -0.00002 -0.00008 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00001 -0.00022 -0.00141 0.00000 -0.00006 88 3PX 0.00004 -0.00065 -0.00046 0.00000 0.00001 89 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 90 3PZ 0.00000 -0.00006 -0.00019 0.00000 -0.00011 91 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 98 2S 0.00000 -0.00003 -0.00048 0.00002 -0.00005 99 11 H 1S 0.00000 -0.00019 -0.00019 -0.00047 -0.00007 100 2S 0.00019 -0.00267 -0.00255 -0.00651 -0.00039 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00003 0.00051 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00004 -0.00005 0.00000 -0.00015 105 2PX 0.00000 -0.00007 0.00000 0.00000 -0.00022 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00017 -0.00033 0.00000 -0.00022 108 3S 0.00004 -0.00076 0.00005 0.00002 -0.00378 109 3PX 0.00004 -0.00064 0.00002 -0.00002 -0.00115 110 3PY 0.00000 0.00004 0.00002 0.00013 0.00009 111 3PZ 0.00012 -0.00216 -0.00313 0.00004 -0.00217 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00004 0.00000 -0.00001 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00001 -0.00001 0.00000 0.00008 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00015 -0.00001 0.00002 0.00041 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 121 2S 0.00000 -0.00006 0.00013 0.00000 -0.00054 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 126 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00002 127 3S 0.00002 -0.00039 -0.00025 -0.00036 -0.00016 128 3PX 0.00000 -0.00005 0.00000 -0.00003 -0.00005 129 3PY 0.00001 -0.00022 -0.00053 0.00010 0.00006 130 3PZ 0.00002 -0.00032 0.00017 -0.00075 -0.00016 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00001 0.00001 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 -0.00002 -0.00001 0.00010 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 0.00001 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 51 52 53 54 55 51 3S 0.25008 52 3PX 0.00000 0.11998 53 3PY 0.00000 0.00000 0.06236 54 3PZ 0.00000 0.00000 0.00000 0.09329 55 4XX -0.00354 0.00000 0.00000 0.00000 0.00092 56 4YY -0.00196 0.00000 0.00000 0.00000 -0.00008 57 4ZZ -0.00155 0.00000 0.00000 0.00000 0.00007 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00417 0.00012 -0.00334 0.00019 0.00000 62 2S -0.01699 0.00059 -0.01421 -0.00033 0.00011 63 6 H 1S 0.04347 0.00828 0.01000 0.02191 -0.00039 64 2S 0.03825 0.00517 0.00740 0.02134 0.00026 65 7 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 66 2S 0.00003 -0.00038 -0.00004 -0.00003 0.00000 67 2PX -0.00037 -0.00238 -0.00037 -0.00012 0.00000 68 2PY 0.00000 0.00019 -0.00001 0.00002 0.00000 69 2PZ -0.00002 -0.00018 -0.00002 0.00015 0.00000 70 3S -0.00076 -0.00413 -0.00081 -0.00023 0.00000 71 3PX -0.00191 -0.00956 -0.00165 -0.00061 0.00000 72 3PY -0.00001 0.00282 0.00000 0.00017 0.00000 73 3PZ -0.00021 -0.00096 -0.00014 0.00122 0.00000 74 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 75 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 76 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 77 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 78 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00002 0.00006 0.00002 0.00000 0.00000 81 2S 0.00017 0.00120 0.00023 0.00028 0.00000 82 9 C 1S 0.00001 0.00006 0.00000 0.00000 0.00000 83 2S -0.00029 -0.00144 0.00000 -0.00004 0.00000 84 2PX 0.00030 -0.00169 0.00000 -0.00016 0.00001 85 2PY 0.00000 -0.00001 -0.00003 0.00000 0.00000 86 2PZ -0.00001 -0.00008 0.00000 0.00001 0.00000 87 3S -0.00022 -0.00786 0.00001 -0.00039 0.00005 88 3PX 0.00035 -0.00257 0.00001 -0.00020 0.00034 89 3PY 0.00000 -0.00002 -0.00005 0.00000 0.00000 90 3PZ 0.00006 -0.00044 0.00000 0.00051 0.00003 91 4XX -0.00004 0.00027 0.00000 0.00003 0.00000 92 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 93 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 95 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00008 -0.00081 0.00003 -0.00026 0.00000 98 2S -0.00017 -0.00194 0.00021 -0.00063 -0.00004 99 11 H 1S -0.00450 -0.00158 -0.00036 -0.00043 -0.00001 100 2S -0.01535 -0.00581 -0.00203 -0.00017 -0.00026 101 12 H 1S 0.00015 0.00000 0.00033 0.00000 0.00000 102 2S 0.00219 0.00018 0.00392 -0.00004 0.00000 103 13 C 1S 0.00002 0.00001 0.00000 0.00012 0.00000 104 2S -0.00042 0.00002 -0.00003 -0.00177 0.00000 105 2PX -0.00082 0.00015 -0.00008 -0.00219 0.00000 106 2PY -0.00002 -0.00002 0.00019 0.00001 0.00000 107 2PZ -0.00011 -0.00079 -0.00014 0.00070 0.00001 108 3S 0.00248 0.00384 -0.00019 -0.00950 0.00010 109 3PX -0.00096 0.00004 -0.00014 -0.00300 0.00000 110 3PY 0.00009 -0.00003 0.00105 0.00013 0.00000 111 3PZ 0.00150 -0.00198 -0.00016 0.00127 0.00004 112 4XX 0.00006 -0.00008 0.00001 0.00026 0.00000 113 4YY -0.00007 -0.00007 0.00000 -0.00002 0.00000 114 4ZZ 0.00005 0.00033 -0.00001 -0.00022 0.00000 115 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XZ 0.00006 -0.00006 0.00001 0.00029 0.00000 117 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 118 14 H 1S 0.00005 -0.00005 0.00005 0.00015 0.00000 119 2S 0.00079 -0.00100 0.00047 0.00247 -0.00001 120 15 H 1S -0.00011 0.00013 -0.00002 -0.00096 0.00000 121 2S -0.00081 0.00059 -0.00011 -0.00405 0.00002 122 16 C 1S 0.00001 0.00000 0.00001 0.00001 0.00000 123 2S -0.00036 0.00006 -0.00018 -0.00042 0.00000 124 2PX -0.00014 0.00004 -0.00033 -0.00003 0.00000 125 2PY -0.00023 -0.00038 0.00008 0.00010 0.00000 126 2PZ -0.00137 -0.00006 -0.00076 -0.00117 0.00000 127 3S -0.00468 -0.00148 -0.00260 -0.00055 -0.00002 128 3PX -0.00064 0.00000 -0.00082 0.00000 -0.00001 129 3PY -0.00149 -0.00158 0.00001 0.00079 -0.00003 130 3PZ -0.00522 -0.00028 -0.00249 -0.00211 0.00001 131 4XX 0.00004 0.00001 0.00003 0.00004 0.00000 132 4YY 0.00001 0.00001 0.00003 -0.00005 0.00000 133 4ZZ -0.00005 -0.00002 -0.00009 0.00001 0.00000 134 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 135 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 136 4YZ 0.00001 0.00000 0.00001 0.00003 0.00000 137 17 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 138 2S 0.00036 0.00036 0.00040 -0.00009 0.00000 139 18 H 1S 0.00004 0.00000 -0.00002 0.00010 0.00000 140 2S 0.00052 -0.00015 -0.00030 0.00142 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 0.00001 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 0.00024 0.00001 -0.00003 0.00000 147 3PX 0.00008 0.00030 0.00004 0.00002 0.00000 148 3PY -0.00002 -0.00003 0.00001 0.00000 0.00000 149 3PZ -0.00003 -0.00005 0.00000 0.00003 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 O 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 0.00000 0.00000 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 0.00002 0.00006 0.00001 0.00000 0.00000 162 3PX 0.00004 0.00032 0.00005 -0.00003 0.00000 163 3PY 0.00001 0.00002 0.00000 0.00001 0.00000 164 3PZ 0.00000 -0.00004 0.00000 -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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 -0.00004 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00003 0.00000 0.00001 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 -0.00005 0.00000 0.00001 0.00000 56 57 58 59 60 56 4YY 0.00114 57 4ZZ -0.00006 0.00089 58 4XY 0.00000 0.00000 0.00095 59 4XZ 0.00000 0.00000 0.00000 0.00067 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 61 5 H 1S 0.00002 0.00000 0.00003 0.00000 0.00005 62 2S -0.00017 0.00014 0.00012 0.00000 0.00026 63 6 H 1S -0.00082 0.00160 0.00114 0.00172 0.00226 64 2S -0.00135 0.00254 0.00027 0.00030 0.00052 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 71 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 72 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00002 0.00000 0.00000 0.00000 0.00000 88 3PX -0.00007 -0.00009 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00002 -0.00001 0.00000 0.00000 99 11 H 1S 0.00009 -0.00001 0.00004 -0.00001 0.00002 100 2S 0.00097 -0.00025 0.00009 -0.00008 0.00008 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 -0.00001 -0.00001 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 0.00001 0.00000 105 2PX 0.00000 0.00002 0.00000 0.00001 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00006 0.00000 0.00005 0.00000 108 3S -0.00012 0.00019 0.00000 0.00008 -0.00001 109 3PX -0.00003 0.00015 0.00000 0.00001 0.00000 110 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 111 3PZ -0.00015 0.00050 -0.00001 0.00018 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 -0.00004 0.00000 -0.00001 -0.00001 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00003 0.00003 0.00000 -0.00001 -0.00004 128 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 129 3PY 0.00004 -0.00002 0.00000 -0.00002 0.00001 130 3PZ -0.00002 0.00003 -0.00003 0.00000 -0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 61 62 63 64 65 61 5 H 1S 0.21693 62 2S 0.11783 0.17164 63 6 H 1S -0.00001 -0.00093 0.21693 64 2S -0.00093 -0.00553 0.11783 0.17164 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05255 66 2S 0.00000 0.00000 0.00000 0.00000 -0.01388 67 2PX 0.00000 0.00009 0.00000 -0.00001 0.00000 68 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 69 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 70 3S 0.00001 0.00027 0.00000 -0.00007 -0.03170 71 3PX 0.00001 0.00048 0.00000 -0.00003 0.00000 72 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 73 3PZ -0.00002 -0.00021 0.00000 0.00004 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00093 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00136 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00124 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 -0.00236 81 2S 0.00003 0.00027 0.00000 0.00002 -0.00192 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 -0.00065 84 2PX 0.00000 -0.00001 0.00000 0.00009 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00001 -0.00286 86 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 87 3S 0.00000 -0.00007 0.00001 0.00027 0.00011 88 3PX 0.00000 -0.00003 0.00001 0.00048 0.00000 89 3PY 0.00000 -0.00001 0.00000 0.00001 -0.00013 90 3PZ 0.00000 0.00004 -0.00002 -0.00021 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 -0.00027 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00002 0.00003 0.00027 0.00024 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00104 0.00000 100 2S 0.00000 -0.00014 -0.00105 -0.00589 0.00000 101 12 H 1S -0.00001 -0.00104 0.00000 0.00000 0.00000 102 2S -0.00105 -0.00589 0.00000 -0.00014 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00008 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00009 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00033 0.00000 108 3S 0.00000 -0.00001 0.00008 0.00142 0.00000 109 3PX 0.00000 -0.00005 0.00002 0.00048 0.00000 110 3PY 0.00000 -0.00001 0.00001 0.00015 0.00000 111 3PZ 0.00000 -0.00008 0.00020 0.00283 0.00000 112 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00002 0.00000 -0.00019 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 -0.00005 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00008 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00009 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00033 0.00000 0.00000 0.00000 127 3S 0.00008 0.00142 0.00000 -0.00001 0.00000 128 3PX 0.00002 0.00048 0.00000 -0.00005 0.00002 129 3PY 0.00001 0.00015 0.00000 -0.00001 0.00000 130 3PZ 0.00020 0.00283 0.00000 -0.00008 0.00002 131 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00019 0.00000 0.00002 0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00005 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 -0.00001 147 3PX 0.00000 0.00000 0.00000 -0.00001 0.00004 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00011 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 0.00000 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 O 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 -0.00024 159 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 160 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 161 3S 0.00000 0.00000 0.00000 0.00000 0.00061 162 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00226 163 3PY 0.00000 0.00000 0.00000 0.00000 -0.00071 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00096 165 4XX 0.00000 0.00000 0.00000 0.00000 -0.00009 166 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 167 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00008 169 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00015 170 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00009 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00018 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 66 67 68 69 70 66 2S 0.33288 67 2PX 0.00000 0.34621 68 2PY 0.00000 0.00000 0.43071 69 2PZ 0.00000 0.00000 0.00000 0.37881 70 3S 0.22133 0.00000 0.00000 0.00000 0.30240 71 3PX 0.00000 0.09507 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.07004 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.09297 0.00000 74 4XX -0.00929 0.00000 0.00000 0.00000 -0.00699 75 4YY -0.00072 0.00000 0.00000 0.00000 -0.00001 76 4ZZ -0.00291 0.00000 0.00000 0.00000 -0.00197 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 0.03822 0.00581 0.03854 0.05488 0.05282 81 2S 0.02241 0.00246 0.02222 0.03132 0.03771 82 9 C 1S -0.00065 0.00000 -0.00287 0.00000 0.00011 83 2S 0.01384 0.00000 0.04297 0.00000 0.00956 84 2PX 0.00000 0.01640 0.00000 0.00000 0.00000 85 2PY 0.04297 0.00000 0.10300 0.00000 0.03203 86 2PZ 0.00000 0.00000 0.00000 0.01211 0.00000 87 3S 0.00956 0.00000 0.03203 0.00000 -0.01174 88 3PX 0.00000 0.02166 0.00000 0.00000 0.00000 89 3PY 0.01037 0.00000 0.01886 0.00000 -0.00774 90 3PZ 0.00000 0.00000 0.00000 0.01873 0.00000 91 4XX -0.00061 0.00000 -0.00167 0.00000 -0.00101 92 4YY 0.00367 0.00000 0.00315 0.00000 0.00361 93 4ZZ -0.00064 0.00000 -0.00128 0.00000 -0.00207 94 4XY 0.00000 0.00205 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00234 0.00000 97 10 H 1S -0.00020 -0.00001 -0.00045 0.00000 -0.00418 98 2S -0.00382 -0.00027 -0.00595 -0.00030 -0.01561 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 100 2S 0.00001 0.00001 0.00004 0.00000 0.00040 101 12 H 1S 0.00000 -0.00001 -0.00001 0.00000 -0.00055 102 2S -0.00009 -0.00061 -0.00045 -0.00017 -0.00323 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00017 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 107 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00038 108 3S -0.00007 -0.00023 -0.00005 -0.00031 -0.00190 109 3PX 0.00001 0.00009 -0.00002 0.00010 0.00017 110 3PY 0.00001 -0.00007 0.00001 -0.00016 -0.00011 111 3PZ -0.00004 -0.00029 0.00000 -0.00029 -0.00170 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00002 -0.00001 0.00004 -0.00001 0.00028 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00000 0.00000 0.00012 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00000 -0.00001 0.00000 -0.00002 -0.00003 124 2PX -0.00001 -0.00001 0.00000 -0.00002 -0.00003 125 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 126 2PZ -0.00001 -0.00003 0.00000 -0.00004 0.00044 127 3S -0.00015 -0.00017 0.00000 -0.00002 0.00071 128 3PX -0.00016 -0.00018 -0.00001 0.00018 -0.00008 129 3PY 0.00000 0.00001 0.00003 0.00002 0.00000 130 3PZ -0.00035 -0.00008 0.00000 -0.00037 0.00096 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 133 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00004 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00001 0.00002 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00007 138 2S -0.00017 -0.00012 -0.00003 -0.00126 -0.00144 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00001 0.00005 0.00000 0.00007 0.00004 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 142 2S -0.00003 -0.00003 -0.00007 -0.00003 0.00175 143 2PX -0.00005 0.00010 -0.00012 -0.00007 -0.00098 144 2PY -0.00016 -0.00010 -0.00034 -0.00004 -0.00391 145 2PZ 0.00000 -0.00008 -0.00014 0.00002 0.00032 146 3S -0.00015 -0.00043 0.00138 -0.00129 0.01002 147 3PX -0.00104 0.00070 -0.00111 -0.00130 -0.00459 148 3PY -0.00329 -0.00122 -0.00346 -0.00068 -0.01561 149 3PZ 0.00015 -0.00130 -0.00196 -0.00024 0.00201 150 4XX 0.00000 -0.00001 -0.00005 0.00002 0.00008 151 4YY -0.00003 -0.00001 -0.00005 0.00001 -0.00056 152 4ZZ 0.00000 0.00001 -0.00002 0.00000 -0.00011 153 4XY 0.00002 0.00002 0.00012 -0.00001 -0.00004 154 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 155 4YZ 0.00002 0.00002 0.00007 0.00000 0.00002 156 20 O 1S -0.00006 -0.00048 -0.00006 -0.00028 0.00128 157 2S 0.00104 0.00849 0.00171 0.00516 -0.01942 158 2PX 0.01219 0.01590 0.00661 0.01964 0.00361 159 2PY 0.00218 0.00602 -0.00067 0.00301 0.00274 160 2PZ 0.00478 0.01887 0.00318 0.00253 0.00548 161 3S -0.00735 0.01469 -0.00371 0.00746 -0.06779 162 3PX 0.02342 0.01029 0.00755 0.02076 0.00144 163 3PY 0.00625 0.00942 -0.00375 0.00481 0.00726 164 3PZ 0.00742 0.01889 0.00399 -0.00207 0.01220 165 4XX 0.00127 -0.00098 0.00104 0.00161 0.00209 166 4YY 0.00012 0.00061 0.00000 0.00028 0.00064 167 4ZZ 0.00009 0.00030 0.00043 -0.00046 0.00073 168 4XY 0.00088 0.00084 0.00020 0.00115 0.00019 169 4XZ 0.00130 0.00070 0.00034 -0.00008 0.00037 170 4YZ 0.00036 0.00123 0.00018 0.00005 0.00012 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00006 172 2S -0.00016 -0.00030 -0.00018 -0.00012 -0.00090 173 2PX -0.00038 -0.00036 -0.00014 -0.00041 -0.00264 174 2PY -0.00003 -0.00032 0.00000 -0.00029 0.00040 175 2PZ -0.00024 -0.00061 -0.00016 -0.00003 -0.00187 176 3S -0.00098 -0.00291 -0.00149 -0.00044 0.00149 177 3PX -0.00204 -0.00095 -0.00093 -0.00124 -0.00468 178 3PY -0.00026 -0.00173 -0.00001 -0.00153 0.00071 179 3PZ -0.00154 -0.00361 -0.00101 0.00036 -0.00045 180 4XX 0.00004 0.00011 -0.00001 0.00010 0.00003 181 4YY -0.00002 -0.00006 0.00000 -0.00004 -0.00023 182 4ZZ 0.00001 0.00007 -0.00001 0.00003 0.00025 183 4XY 0.00002 0.00000 0.00000 0.00004 0.00002 184 4XZ 0.00001 0.00009 0.00000 0.00004 -0.00010 185 4YZ 0.00000 0.00004 0.00000 -0.00001 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00006 187 2S 0.00017 0.00068 0.00002 0.00003 -0.00031 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00021 189 2S 0.00009 -0.00002 -0.00002 0.00051 0.00239 71 72 73 74 75 71 3PX 0.10751 72 3PY 0.00000 0.05313 73 3PZ 0.00000 0.00000 0.09326 74 4XX 0.00000 0.00000 0.00000 0.00284 75 4YY 0.00000 0.00000 0.00000 -0.00027 0.00124 76 4ZZ 0.00000 0.00000 0.00000 -0.00019 -0.00008 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 0.00177 0.01253 0.02524 -0.00145 -0.00033 81 2S -0.00039 0.01031 0.02356 -0.00256 -0.00044 82 9 C 1S 0.00000 -0.00013 0.00000 0.00000 -0.00027 83 2S 0.00000 0.01038 0.00000 -0.00061 0.00367 84 2PX 0.02166 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.01886 0.00000 -0.00167 0.00315 86 2PZ 0.00000 0.00000 0.01873 0.00000 0.00000 87 3S 0.00000 -0.00774 0.00000 -0.00101 0.00361 88 3PX 0.02493 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00238 0.00000 -0.00166 0.00143 90 3PZ 0.00000 0.00000 0.02710 0.00000 0.00000 91 4XX 0.00000 -0.00166 0.00000 0.00004 -0.00005 92 4YY 0.00000 0.00143 0.00000 -0.00005 -0.00005 93 4ZZ 0.00000 -0.00096 0.00000 0.00000 -0.00004 94 4XY 0.00113 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00113 0.00000 0.00000 97 10 H 1S 0.00003 -0.00397 -0.00012 0.00000 0.00001 98 2S -0.00006 -0.00811 0.00007 0.00023 -0.00027 99 11 H 1S -0.00001 0.00003 0.00000 0.00000 0.00000 100 2S 0.00008 0.00045 0.00007 0.00000 0.00000 101 12 H 1S -0.00060 0.00020 -0.00018 0.00000 0.00000 102 2S -0.00284 0.00072 -0.00110 -0.00002 0.00005 103 13 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 104 2S -0.00011 -0.00002 -0.00033 0.00000 0.00000 105 2PX 0.00007 -0.00009 0.00003 0.00000 0.00000 106 2PY -0.00012 0.00002 -0.00001 0.00000 0.00000 107 2PZ -0.00016 -0.00014 -0.00046 0.00000 0.00000 108 3S -0.00155 -0.00028 -0.00263 -0.00001 0.00000 109 3PX 0.00026 -0.00044 0.00062 0.00000 0.00000 110 3PY -0.00060 0.00001 -0.00038 0.00000 0.00000 111 3PZ -0.00095 -0.00014 -0.00168 0.00000 -0.00001 112 4XX 0.00001 0.00000 0.00002 0.00000 0.00000 113 4YY -0.00001 0.00001 -0.00001 0.00000 0.00000 114 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 118 14 H 1S 0.00002 -0.00004 0.00001 0.00000 0.00000 119 2S 0.00011 0.00013 0.00001 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00003 0.00003 0.00015 0.00000 0.00000 122 16 C 1S 0.00002 0.00000 0.00004 0.00000 0.00000 123 2S -0.00065 -0.00002 -0.00040 0.00000 0.00000 124 2PX -0.00038 -0.00001 -0.00034 0.00000 0.00000 125 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 126 2PZ -0.00139 -0.00005 -0.00007 0.00000 0.00000 127 3S -0.00064 -0.00007 0.00099 0.00004 -0.00002 128 3PX -0.00045 -0.00004 -0.00007 0.00004 -0.00001 129 3PY 0.00004 -0.00002 0.00005 0.00000 0.00000 130 3PZ -0.00201 -0.00009 0.00026 -0.00011 0.00000 131 4XX -0.00002 0.00000 -0.00006 0.00000 0.00000 132 4YY -0.00004 0.00000 -0.00006 0.00000 0.00000 133 4ZZ 0.00017 0.00000 0.00016 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00009 0.00000 0.00014 0.00000 0.00000 136 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 137 17 H 1S -0.00022 -0.00006 -0.00067 0.00000 0.00000 138 2S -0.00105 -0.00020 -0.00526 -0.00007 0.00002 139 18 H 1S 0.00004 0.00000 0.00002 0.00000 0.00000 140 2S 0.00100 0.00008 0.00076 0.00000 0.00000 141 19 O 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 142 2S -0.00001 0.00149 0.00019 0.00000 0.00000 143 2PX 0.00024 0.00014 -0.00032 0.00000 0.00001 144 2PY 0.00057 -0.00411 0.00089 0.00000 0.00002 145 2PZ -0.00091 -0.00146 -0.00037 0.00000 0.00000 146 3S 0.00118 0.01200 -0.00278 -0.00009 0.00013 147 3PX -0.00122 0.00131 -0.00172 -0.00002 0.00012 148 3PY 0.00190 -0.00972 0.00219 -0.00010 0.00036 149 3PZ -0.00340 -0.00487 -0.00289 0.00004 0.00004 150 4XX -0.00011 -0.00029 0.00020 0.00000 0.00000 151 4YY -0.00001 -0.00055 0.00016 0.00000 0.00000 152 4ZZ 0.00004 -0.00014 -0.00003 0.00000 0.00000 153 4XY 0.00001 0.00009 -0.00001 0.00000 0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00002 0.00002 0.00000 0.00000 0.00000 156 20 O 1S 0.00012 -0.00024 0.00040 -0.00006 0.00001 157 2S -0.00292 0.00272 -0.00508 0.00138 -0.00019 158 2PX 0.00059 0.00087 0.00354 -0.00096 -0.00048 159 2PY -0.00034 0.00416 0.00004 0.00096 0.00017 160 2PZ 0.00691 0.00111 -0.00136 0.00397 -0.00031 161 3S -0.00104 0.00117 -0.01270 0.00244 -0.00007 162 3PX -0.00163 0.00035 0.00188 -0.00195 -0.00143 163 3PY -0.00034 0.01064 0.00017 0.00147 -0.00054 164 3PZ 0.00729 0.00218 -0.00724 0.00627 -0.00099 165 4XX -0.00128 0.00059 0.00141 -0.00007 -0.00001 166 4YY 0.00000 -0.00021 0.00012 0.00010 -0.00004 167 4ZZ 0.00114 0.00015 -0.00059 -0.00001 0.00001 168 4XY 0.00001 0.00021 0.00007 -0.00005 0.00001 169 4XZ 0.00001 0.00003 0.00008 0.00003 -0.00003 170 4YZ 0.00021 0.00012 0.00001 0.00016 0.00000 171 21 C 1S 0.00014 0.00007 0.00002 0.00000 0.00000 172 2S -0.00167 -0.00102 0.00026 0.00001 -0.00001 173 2PX -0.00116 -0.00012 -0.00122 0.00005 -0.00002 174 2PY -0.00157 -0.00078 -0.00112 0.00000 0.00000 175 2PZ -0.00288 -0.00017 0.00021 0.00004 -0.00002 176 3S -0.00488 -0.00286 0.00277 -0.00004 -0.00010 177 3PX -0.00073 -0.00046 -0.00117 -0.00001 -0.00015 178 3PY -0.00141 -0.00035 -0.00109 -0.00017 0.00003 179 3PZ -0.00620 -0.00134 0.00048 0.00044 -0.00013 180 4XX 0.00036 0.00003 0.00020 -0.00001 0.00000 181 4YY -0.00041 0.00006 -0.00032 0.00000 0.00000 182 4ZZ 0.00021 -0.00012 0.00017 0.00001 0.00000 183 4XY -0.00009 -0.00004 -0.00003 0.00000 0.00000 184 4XZ 0.00005 0.00002 0.00001 0.00001 0.00000 185 4YZ 0.00002 -0.00005 -0.00004 0.00001 0.00000 186 22 H 1S 0.00030 0.00000 0.00004 0.00000 0.00000 187 2S 0.00313 0.00032 -0.00042 -0.00009 0.00001 188 23 H 1S 0.00010 -0.00008 0.00018 0.00000 0.00000 189 2S -0.00042 -0.00054 0.00259 0.00009 0.00000 76 77 78 79 80 76 4ZZ 0.00166 77 4XY 0.00000 0.00146 78 4XZ 0.00000 0.00000 0.00147 79 4YZ 0.00000 0.00000 0.00000 0.00192 80 8 H 1S 0.00234 0.00041 0.00023 0.00377 0.21549 81 2S 0.00314 0.00010 0.00003 0.00064 0.10062 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00064 0.00000 0.00000 0.00000 -0.00020 84 2PX 0.00000 0.00205 0.00000 0.00000 -0.00001 85 2PY -0.00128 0.00000 0.00000 0.00000 -0.00045 86 2PZ 0.00000 0.00000 0.00000 0.00234 0.00000 87 3S -0.00207 0.00000 0.00000 0.00000 -0.00418 88 3PX 0.00000 0.00113 0.00000 0.00000 0.00003 89 3PY -0.00096 0.00000 0.00000 0.00000 -0.00397 90 3PZ 0.00000 0.00000 0.00000 0.00113 -0.00012 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY -0.00004 0.00000 0.00000 0.00000 0.00001 93 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00004 97 10 H 1S 0.00000 0.00000 0.00000 0.00004 0.00000 98 2S 0.00027 0.00001 0.00001 0.00022 -0.00015 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00001 -0.00011 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00002 0.00000 -0.00001 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 0.00000 0.00002 0.00000 -0.00001 128 3PX -0.00003 0.00000 0.00000 0.00000 -0.00002 129 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 130 3PZ 0.00015 0.00000 0.00002 0.00000 0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00011 0.00000 0.00000 0.00000 0.00003 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 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 0.00001 0.00000 0.00001 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 146 3S 0.00004 0.00003 -0.00003 0.00000 0.00001 147 3PX 0.00008 0.00007 0.00000 0.00007 0.00002 148 3PY 0.00002 0.00013 -0.00004 0.00009 0.00003 149 3PZ -0.00004 0.00004 0.00000 -0.00001 0.00000 150 4XX 0.00000 0.00000 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 O 1S 0.00000 -0.00005 -0.00008 -0.00003 0.00000 157 2S 0.00007 0.00089 0.00157 0.00056 -0.00006 158 2PX 0.00157 0.00038 0.00289 0.00116 -0.00004 159 2PY 0.00023 0.00025 0.00116 0.00016 -0.00001 160 2PZ -0.00055 0.00125 0.00026 -0.00003 -0.00014 161 3S -0.00012 0.00096 0.00101 0.00085 -0.00308 162 3PX 0.00390 0.00001 0.00088 0.00070 -0.00017 163 3PY 0.00045 0.00071 0.00076 0.00045 -0.00010 164 3PZ -0.00197 0.00073 -0.00001 0.00002 -0.00288 165 4XX 0.00008 0.00004 0.00005 -0.00001 0.00003 166 4YY 0.00002 0.00002 0.00009 0.00001 0.00000 167 4ZZ -0.00001 0.00000 -0.00002 -0.00001 0.00008 168 4XY 0.00004 0.00000 0.00013 -0.00003 0.00001 169 4XZ -0.00001 0.00003 0.00005 0.00000 0.00006 170 4YZ -0.00003 -0.00002 0.00001 0.00000 0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00002 0.00001 0.00002 0.00000 173 2PX 0.00006 0.00004 0.00006 0.00004 0.00000 174 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00003 0.00004 0.00005 0.00002 0.00000 176 3S 0.00015 0.00005 -0.00005 0.00008 0.00014 177 3PX 0.00042 0.00005 0.00006 0.00006 0.00015 178 3PY 0.00009 -0.00007 -0.00006 -0.00006 0.00019 179 3PZ -0.00008 0.00002 -0.00001 0.00004 0.00008 180 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00003 0.00000 0.00001 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00016 -0.00001 -0.00003 0.00001 -0.00001 81 82 83 84 85 81 2S 0.12397 82 9 C 1S 0.00024 2.05255 83 2S -0.00382 -0.01389 0.33288 84 2PX -0.00027 0.00000 0.00000 0.34621 85 2PY -0.00595 0.00000 0.00000 0.00000 0.43070 86 2PZ -0.00030 0.00000 0.00000 0.00000 0.00000 87 3S -0.01561 -0.03170 0.22132 0.00000 0.00000 88 3PX -0.00006 0.00000 0.00000 0.09508 0.00000 89 3PY -0.00811 0.00000 0.00000 0.00000 0.07004 90 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00023 -0.00093 -0.00929 0.00000 0.00000 92 4YY -0.00027 -0.00136 -0.00072 0.00000 0.00000 93 4ZZ 0.00027 -0.00124 -0.00291 0.00000 0.00000 94 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00022 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00015 -0.00236 0.03823 0.00581 0.03853 98 2S 0.00011 -0.00192 0.02241 0.00247 0.02221 99 11 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 100 2S -0.00003 0.00001 -0.00009 -0.00061 -0.00045 101 12 H 1S -0.00011 0.00000 0.00000 0.00000 0.00000 102 2S -0.00016 0.00000 0.00001 0.00001 0.00004 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 105 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 -0.00001 -0.00003 0.00000 108 3S 0.00014 0.00000 -0.00015 -0.00017 0.00000 109 3PX -0.00002 0.00002 -0.00016 -0.00018 -0.00001 110 3PY 0.00008 0.00000 0.00000 0.00001 0.00003 111 3PZ 0.00006 0.00002 -0.00035 -0.00008 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00005 0.00001 -0.00017 -0.00012 -0.00003 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00001 0.00005 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00002 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00004 0.00000 0.00000 0.00000 0.00000 127 3S -0.00002 0.00000 -0.00007 -0.00023 -0.00005 128 3PX -0.00010 0.00000 0.00001 0.00009 -0.00002 129 3PY 0.00003 0.00000 0.00001 -0.00007 0.00001 130 3PZ 0.00049 0.00000 -0.00004 -0.00029 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 138 2S 0.00048 0.00000 0.00002 -0.00001 0.00004 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00006 0.00000 0.00000 0.00001 0.00000 141 19 O 1S 0.00000 0.00000 -0.00006 -0.00048 -0.00006 142 2S 0.00003 -0.00002 0.00104 0.00849 0.00171 143 2PX 0.00010 -0.00024 0.01219 0.01590 0.00661 144 2PY 0.00014 -0.00005 0.00218 0.00602 -0.00067 145 2PZ -0.00001 -0.00011 0.00477 0.01887 0.00318 146 3S 0.00029 0.00061 -0.00735 0.01469 -0.00371 147 3PX 0.00085 -0.00226 0.02342 0.01029 0.00756 148 3PY 0.00122 -0.00071 0.00626 0.00942 -0.00375 149 3PZ -0.00018 -0.00096 0.00742 0.01888 0.00399 150 4XX 0.00000 -0.00009 0.00127 -0.00098 0.00104 151 4YY 0.00002 -0.00001 0.00012 0.00061 0.00000 152 4ZZ -0.00001 -0.00001 0.00009 0.00030 0.00043 153 4XY 0.00000 -0.00008 0.00088 0.00084 0.00020 154 4XZ 0.00000 -0.00015 0.00130 0.00070 0.00034 155 4YZ -0.00001 -0.00004 0.00036 0.00123 0.00018 156 20 O 1S 0.00016 0.00000 0.00000 0.00000 0.00000 157 2S -0.00225 0.00000 -0.00003 -0.00003 -0.00007 158 2PX -0.00058 0.00000 -0.00005 0.00010 -0.00012 159 2PY -0.00012 0.00000 -0.00016 -0.00010 -0.00034 160 2PZ -0.00325 0.00000 0.00000 -0.00008 -0.00014 161 3S -0.01369 -0.00001 -0.00015 -0.00043 0.00138 162 3PX 0.00034 0.00004 -0.00104 0.00070 -0.00111 163 3PY -0.00030 0.00011 -0.00329 -0.00122 -0.00346 164 3PZ -0.01157 -0.00001 0.00015 -0.00130 -0.00196 165 4XX 0.00011 0.00000 0.00000 -0.00001 -0.00005 166 4YY 0.00015 0.00000 -0.00003 -0.00001 -0.00005 167 4ZZ 0.00047 0.00000 0.00000 0.00001 -0.00002 168 4XY 0.00002 0.00000 0.00002 0.00002 0.00012 169 4XZ 0.00007 0.00000 0.00000 0.00000 0.00001 170 4YZ 0.00004 0.00000 0.00002 0.00002 0.00007 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00020 0.00000 -0.00016 -0.00030 -0.00018 173 2PX 0.00020 0.00000 -0.00038 -0.00036 -0.00014 174 2PY 0.00017 0.00000 -0.00003 -0.00032 0.00000 175 2PZ 0.00029 0.00000 -0.00024 -0.00061 -0.00016 176 3S 0.00131 0.00009 -0.00098 -0.00291 -0.00149 177 3PX 0.00123 0.00018 -0.00203 -0.00095 -0.00093 178 3PY 0.00115 0.00001 -0.00026 -0.00173 -0.00001 179 3PZ 0.00056 0.00012 -0.00154 -0.00361 -0.00101 180 4XX 0.00001 0.00000 0.00004 0.00011 -0.00001 181 4YY 0.00001 0.00000 -0.00002 -0.00006 0.00000 182 4ZZ -0.00003 0.00000 0.00001 0.00007 -0.00001 183 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00001 0.00009 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00008 0.00000 0.00017 0.00068 0.00002 188 23 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 189 2S -0.00038 0.00000 0.00009 -0.00002 -0.00002 86 87 88 89 90 86 2PZ 0.37882 87 3S 0.00000 0.30238 88 3PX 0.00000 0.00000 0.10752 89 3PY 0.00000 0.00000 0.00000 0.05313 90 3PZ 0.09297 0.00000 0.00000 0.00000 0.09326 91 4XX 0.00000 -0.00699 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00197 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.05489 0.05282 0.00177 0.01252 0.02525 98 2S 0.03133 0.03771 -0.00039 0.01031 0.02356 99 11 H 1S 0.00000 -0.00055 -0.00060 0.00020 -0.00018 100 2S -0.00017 -0.00322 -0.00284 0.00072 -0.00110 101 12 H 1S 0.00000 0.00001 -0.00001 0.00003 0.00000 102 2S 0.00000 0.00040 0.00008 0.00046 0.00007 103 13 C 1S 0.00000 0.00001 0.00002 0.00000 0.00004 104 2S -0.00002 -0.00003 -0.00065 -0.00002 -0.00040 105 2PX -0.00002 -0.00003 -0.00038 -0.00001 -0.00034 106 2PY 0.00000 -0.00001 0.00000 -0.00002 0.00000 107 2PZ -0.00004 0.00044 -0.00139 -0.00005 -0.00007 108 3S -0.00002 0.00071 -0.00064 -0.00007 0.00100 109 3PX 0.00018 -0.00008 -0.00045 -0.00004 -0.00007 110 3PY 0.00002 0.00000 0.00004 -0.00002 0.00005 111 3PZ -0.00037 0.00096 -0.00201 -0.00009 0.00026 112 4XX 0.00000 0.00000 -0.00002 0.00000 -0.00006 113 4YY 0.00000 -0.00002 -0.00004 0.00000 -0.00006 114 4ZZ 0.00001 0.00004 0.00017 0.00000 0.00016 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00001 0.00002 0.00009 0.00000 0.00014 117 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 118 14 H 1S -0.00001 -0.00007 -0.00022 -0.00006 -0.00067 119 2S -0.00126 -0.00144 -0.00106 -0.00020 -0.00526 120 15 H 1S 0.00000 0.00000 0.00004 0.00000 0.00002 121 2S 0.00007 0.00004 0.00100 0.00008 0.00076 122 16 C 1S 0.00000 0.00000 0.00001 0.00000 0.00001 123 2S 0.00000 -0.00017 -0.00011 -0.00002 -0.00033 124 2PX 0.00000 0.00000 0.00007 -0.00009 0.00003 125 2PY 0.00000 -0.00002 -0.00012 0.00002 -0.00001 126 2PZ 0.00000 -0.00038 -0.00016 -0.00014 -0.00046 127 3S -0.00031 -0.00190 -0.00155 -0.00028 -0.00263 128 3PX 0.00010 0.00017 0.00026 -0.00044 0.00062 129 3PY -0.00016 -0.00011 -0.00060 0.00001 -0.00038 130 3PZ -0.00029 -0.00170 -0.00095 -0.00014 -0.00169 131 4XX 0.00000 0.00001 0.00001 0.00000 0.00002 132 4YY 0.00000 0.00000 -0.00001 0.00001 -0.00001 133 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00000 0.00001 136 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 137 17 H 1S 0.00000 0.00000 0.00002 -0.00004 0.00001 138 2S -0.00001 0.00028 0.00011 0.00013 0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00012 0.00003 0.00003 0.00015 141 19 O 1S -0.00028 0.00128 0.00012 -0.00024 0.00040 142 2S 0.00516 -0.01942 -0.00292 0.00273 -0.00508 143 2PX 0.01963 0.00361 0.00059 0.00088 0.00354 144 2PY 0.00301 0.00274 -0.00034 0.00415 0.00004 145 2PZ 0.00253 0.00548 0.00691 0.00111 -0.00136 146 3S 0.00746 -0.06778 -0.00104 0.00117 -0.01270 147 3PX 0.02076 0.00144 -0.00163 0.00035 0.00188 148 3PY 0.00481 0.00726 -0.00034 0.01064 0.00017 149 3PZ -0.00207 0.01220 0.00729 0.00218 -0.00724 150 4XX 0.00161 0.00209 -0.00128 0.00059 0.00141 151 4YY 0.00028 0.00064 0.00000 -0.00021 0.00012 152 4ZZ -0.00046 0.00073 0.00113 0.00015 -0.00059 153 4XY 0.00115 0.00019 0.00001 0.00021 0.00007 154 4XZ -0.00008 0.00037 0.00001 0.00003 0.00008 155 4YZ 0.00005 0.00012 0.00021 0.00012 0.00001 156 20 O 1S 0.00000 -0.00011 0.00000 -0.00014 0.00000 157 2S -0.00003 0.00175 -0.00001 0.00149 0.00019 158 2PX -0.00007 -0.00098 0.00024 0.00014 -0.00032 159 2PY -0.00004 -0.00391 0.00057 -0.00411 0.00089 160 2PZ 0.00002 0.00032 -0.00091 -0.00146 -0.00037 161 3S -0.00129 0.01002 0.00118 0.01200 -0.00278 162 3PX -0.00130 -0.00459 -0.00122 0.00131 -0.00172 163 3PY -0.00068 -0.01561 0.00190 -0.00972 0.00219 164 3PZ -0.00024 0.00201 -0.00340 -0.00488 -0.00289 165 4XX 0.00002 0.00008 -0.00011 -0.00029 0.00020 166 4YY 0.00001 -0.00056 -0.00001 -0.00055 0.00016 167 4ZZ 0.00000 -0.00011 0.00004 -0.00014 -0.00003 168 4XY -0.00001 -0.00004 0.00001 0.00009 -0.00001 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00002 0.00002 0.00002 0.00000 171 21 C 1S 0.00000 0.00006 0.00014 0.00007 0.00002 172 2S -0.00012 -0.00090 -0.00167 -0.00102 0.00026 173 2PX -0.00041 -0.00264 -0.00116 -0.00012 -0.00122 174 2PY -0.00029 0.00040 -0.00157 -0.00078 -0.00112 175 2PZ -0.00003 -0.00187 -0.00288 -0.00017 0.00021 176 3S -0.00044 0.00149 -0.00488 -0.00286 0.00277 177 3PX -0.00124 -0.00468 -0.00073 -0.00046 -0.00117 178 3PY -0.00153 0.00071 -0.00141 -0.00035 -0.00109 179 3PZ 0.00036 -0.00045 -0.00620 -0.00134 0.00048 180 4XX 0.00010 0.00003 0.00036 0.00003 0.00020 181 4YY -0.00004 -0.00023 -0.00041 0.00006 -0.00032 182 4ZZ 0.00003 0.00025 0.00021 -0.00012 0.00017 183 4XY 0.00004 0.00002 -0.00009 -0.00004 -0.00003 184 4XZ 0.00004 -0.00010 0.00005 0.00002 0.00001 185 4YZ -0.00001 0.00000 0.00002 -0.00005 -0.00004 186 22 H 1S 0.00000 0.00006 0.00030 0.00000 0.00004 187 2S 0.00003 -0.00031 0.00313 0.00032 -0.00042 188 23 H 1S 0.00000 0.00021 0.00010 -0.00008 0.00018 189 2S 0.00051 0.00239 -0.00042 -0.00054 0.00259 91 92 93 94 95 91 4XX 0.00284 92 4YY -0.00027 0.00124 93 4ZZ -0.00019 -0.00008 0.00166 94 4XY 0.00000 0.00000 0.00000 0.00146 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00147 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00145 -0.00033 0.00234 0.00041 0.00023 98 2S -0.00256 -0.00044 0.00314 0.00010 0.00003 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00005 -0.00001 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00004 -0.00002 0.00001 0.00000 0.00002 109 3PX 0.00004 -0.00001 -0.00003 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ -0.00011 0.00000 0.00015 0.00000 0.00002 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00007 0.00002 0.00011 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00001 0.00000 0.00002 0.00000 -0.00001 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00001 0.00002 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00006 0.00001 0.00000 -0.00005 -0.00008 142 2S 0.00138 -0.00019 0.00007 0.00089 0.00157 143 2PX -0.00096 -0.00048 0.00157 0.00038 0.00289 144 2PY 0.00096 0.00017 0.00023 0.00025 0.00116 145 2PZ 0.00397 -0.00031 -0.00055 0.00125 0.00026 146 3S 0.00244 -0.00007 -0.00012 0.00096 0.00101 147 3PX -0.00195 -0.00143 0.00390 0.00001 0.00088 148 3PY 0.00147 -0.00054 0.00045 0.00071 0.00077 149 3PZ 0.00627 -0.00099 -0.00197 0.00073 -0.00001 150 4XX -0.00007 -0.00001 0.00008 0.00004 0.00005 151 4YY 0.00010 -0.00004 0.00002 0.00002 0.00009 152 4ZZ -0.00001 0.00001 -0.00001 0.00000 -0.00002 153 4XY -0.00005 0.00001 0.00004 0.00000 0.00013 154 4XZ 0.00003 -0.00003 -0.00001 0.00003 0.00005 155 4YZ 0.00016 0.00000 -0.00003 -0.00002 0.00001 156 20 O 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 0.00001 0.00000 159 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 161 3S -0.00009 0.00013 0.00004 0.00003 -0.00003 162 3PX -0.00002 0.00012 0.00008 0.00007 0.00000 163 3PY -0.00010 0.00036 0.00002 0.00013 -0.00004 164 3PZ 0.00004 0.00004 -0.00004 0.00004 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 -0.00001 0.00002 0.00002 0.00001 173 2PX 0.00005 -0.00002 0.00006 0.00004 0.00006 174 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 175 2PZ 0.00004 -0.00002 0.00003 0.00004 0.00005 176 3S -0.00004 -0.00010 0.00015 0.00005 -0.00005 177 3PX -0.00001 -0.00015 0.00042 0.00005 0.00006 178 3PY -0.00017 0.00003 0.00009 -0.00007 -0.00006 179 3PZ 0.00044 -0.00013 -0.00008 0.00002 -0.00001 180 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00001 0.00000 -0.00001 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00001 184 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 185 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00009 0.00001 0.00003 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00009 0.00000 -0.00016 -0.00001 -0.00003 96 97 98 99 100 96 4YZ 0.00192 97 10 H 1S 0.00377 0.21549 98 2S 0.00064 0.10062 0.12396 99 11 H 1S 0.00000 0.00000 -0.00011 0.21714 100 2S 0.00001 -0.00011 -0.00016 0.11577 0.16496 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00016 104 2S 0.00000 0.00000 0.00002 -0.00013 -0.00247 105 2PX 0.00000 0.00000 0.00001 -0.00001 -0.00020 106 2PY 0.00000 0.00000 0.00000 -0.00028 -0.00446 107 2PZ 0.00000 0.00000 0.00004 -0.00025 -0.00431 108 3S 0.00000 -0.00001 -0.00002 -0.00400 -0.01623 109 3PX 0.00000 -0.00002 -0.00010 -0.00014 -0.00051 110 3PY -0.00001 0.00000 0.00003 -0.00097 -0.00527 111 3PZ 0.00000 0.00002 0.00049 -0.00282 -0.00972 112 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 113 4YY 0.00000 0.00000 0.00000 0.00004 0.00065 114 4ZZ 0.00000 0.00000 -0.00001 -0.00001 -0.00038 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 116 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 117 4YZ 0.00000 0.00000 0.00000 0.00004 0.00010 118 14 H 1S 0.00000 0.00000 0.00001 -0.00001 -0.00027 119 2S 0.00000 0.00003 0.00048 -0.00039 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00015 121 2S 0.00000 0.00000 -0.00006 -0.00017 -0.00034 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00006 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00029 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 127 3S 0.00000 0.00000 0.00014 0.00007 0.00130 128 3PX 0.00000 0.00000 -0.00002 0.00000 0.00003 129 3PY 0.00000 0.00000 0.00008 0.00023 0.00301 130 3PZ 0.00000 0.00000 0.00006 0.00000 0.00018 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00001 0.00000 -0.00005 0.00000 -0.00015 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 -0.00011 141 19 O 1S -0.00003 0.00000 0.00016 0.00000 0.00000 142 2S 0.00056 -0.00006 -0.00225 0.00000 0.00002 143 2PX 0.00116 -0.00004 -0.00058 0.00000 0.00000 144 2PY 0.00016 -0.00001 -0.00012 0.00000 0.00002 145 2PZ -0.00003 -0.00014 -0.00325 0.00000 0.00000 146 3S 0.00085 -0.00308 -0.01369 0.00000 0.00026 147 3PX 0.00070 -0.00017 0.00034 0.00000 0.00011 148 3PY 0.00045 -0.00010 -0.00030 0.00000 0.00012 149 3PZ 0.00002 -0.00288 -0.01157 0.00000 0.00001 150 4XX -0.00001 0.00003 0.00011 0.00000 -0.00001 151 4YY 0.00001 0.00000 0.00015 0.00000 0.00000 152 4ZZ -0.00001 0.00008 0.00047 0.00000 0.00000 153 4XY -0.00003 0.00001 0.00002 0.00000 0.00000 154 4XZ 0.00000 0.00006 0.00007 0.00000 0.00000 155 4YZ 0.00000 0.00001 0.00004 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00003 0.00000 0.00000 158 2PX 0.00001 0.00000 0.00010 0.00000 0.00000 159 2PY 0.00001 0.00000 0.00014 0.00000 0.00000 160 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 161 3S 0.00000 0.00001 0.00029 0.00000 0.00000 162 3PX 0.00007 0.00002 0.00085 0.00000 -0.00001 163 3PY 0.00009 0.00003 0.00122 0.00000 0.00000 164 3PZ -0.00001 0.00000 -0.00018 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 167 4ZZ 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00000 0.00020 0.00000 0.00000 173 2PX 0.00004 0.00000 0.00020 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00017 0.00000 0.00000 175 2PZ 0.00002 0.00000 0.00029 0.00000 0.00000 176 3S 0.00008 0.00014 0.00131 0.00000 -0.00001 177 3PX 0.00006 0.00015 0.00123 0.00000 -0.00001 178 3PY -0.00006 0.00018 0.00115 0.00000 -0.00001 179 3PZ 0.00004 0.00008 0.00056 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00003 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00000 0.00008 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 189 2S 0.00001 -0.00001 -0.00038 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21714 102 2S 0.11577 0.16496 103 13 C 1S 0.00000 0.00000 2.05092 104 2S 0.00000 0.00006 -0.01170 0.30682 105 2PX 0.00000 0.00000 0.00000 0.00000 0.41187 106 2PY 0.00000 0.00029 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 108 3S 0.00007 0.00130 -0.03425 0.22724 0.00000 109 3PX 0.00000 0.00003 0.00000 0.00000 0.10595 110 3PY 0.00023 0.00301 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00018 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00141 0.00014 0.00000 113 4YY 0.00000 0.00000 -0.00123 -0.00365 0.00000 114 4ZZ 0.00000 0.00000 -0.00129 -0.00249 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 -0.00170 0.02784 0.07934 119 2S 0.00000 -0.00015 -0.00043 0.00951 0.05034 120 15 H 1S 0.00000 0.00000 -0.00166 0.02734 0.04265 121 2S 0.00000 -0.00011 -0.00064 0.00994 0.02849 122 16 C 1S 0.00000 0.00016 0.00000 -0.00013 0.00000 123 2S -0.00013 -0.00247 -0.00013 0.00349 0.00000 124 2PX -0.00001 -0.00020 0.00000 0.00000 -0.00004 125 2PY -0.00028 -0.00446 -0.00105 0.02291 0.00000 126 2PZ -0.00025 -0.00431 0.00000 0.00000 0.00000 127 3S -0.00400 -0.01623 0.00028 0.00260 0.00000 128 3PX -0.00014 -0.00051 0.00000 0.00000 -0.00093 129 3PY -0.00097 -0.00527 -0.00147 0.02051 0.00000 130 3PZ -0.00282 -0.00972 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00003 0.00000 -0.00023 0.00000 132 4YY 0.00004 0.00065 -0.00011 0.00250 0.00000 133 4ZZ -0.00001 -0.00038 0.00000 -0.00022 0.00000 134 4XY 0.00000 0.00001 0.00000 0.00000 0.00114 135 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4YZ 0.00004 0.00010 0.00000 0.00000 0.00000 137 17 H 1S -0.00001 -0.00027 0.00000 -0.00011 -0.00012 138 2S -0.00039 -0.00001 0.00009 -0.00166 -0.00196 139 18 H 1S 0.00000 -0.00015 0.00000 -0.00013 -0.00008 140 2S -0.00017 -0.00034 0.00013 -0.00208 -0.00121 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 -0.00001 -0.00010 147 3PX 0.00000 -0.00001 0.00000 -0.00005 -0.00014 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00010 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00002 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00026 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00011 0.00000 0.00001 0.00000 163 3PY 0.00000 0.00012 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 0.00000 -0.00002 -0.00006 177 3PX 0.00000 -0.00001 0.00000 0.00002 0.00014 178 3PY 0.00000 -0.00001 0.00000 0.00000 0.00003 179 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00013 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 0.00001 0.00000 -0.00002 0.00018 106 107 108 109 110 106 2PY 0.38124 107 2PZ 0.00000 0.38896 108 3S 0.00000 0.00000 0.30210 109 3PX 0.00000 0.00000 0.00000 0.08586 110 3PY 0.09886 0.00000 0.00000 0.00000 0.08588 111 3PZ 0.00000 0.10248 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00022 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00323 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00010 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.01254 0.00672 0.03034 0.05116 0.00787 119 2S 0.00744 0.00403 -0.00478 0.04891 0.00646 120 15 H 1S 0.00967 0.04457 0.03402 0.02645 0.00710 121 2S 0.00581 0.02894 0.01332 0.02782 0.00656 122 16 C 1S -0.00105 0.00000 0.00028 0.00000 -0.00147 123 2S 0.02291 0.00000 0.00260 0.00000 0.02052 124 2PX 0.00000 0.00000 0.00000 -0.00093 0.00000 125 2PY 0.07729 0.00000 0.02763 0.00000 0.03407 126 2PZ 0.00000 0.00042 0.00000 0.00000 0.00000 127 3S 0.02762 0.00000 -0.01566 0.00000 0.01958 128 3PX 0.00000 0.00000 0.00000 -0.00257 0.00000 129 3PY 0.03407 0.00000 0.01958 0.00000 0.01442 130 3PZ 0.00000 -0.00123 0.00000 0.00000 0.00000 131 4XX -0.00056 0.00000 -0.00079 0.00000 -0.00111 132 4YY 0.00251 0.00000 0.00369 0.00000 0.00189 133 4ZZ -0.00064 0.00000 -0.00124 0.00000 -0.00167 134 4XY 0.00000 0.00000 0.00000 0.00074 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00104 0.00000 0.00000 0.00000 137 17 H 1S -0.00032 0.00000 -0.00122 -0.00112 -0.00278 138 2S -0.00464 -0.00003 -0.00090 -0.00407 -0.00870 139 18 H 1S -0.00033 -0.00008 -0.00222 -0.00056 -0.00202 140 2S -0.00487 -0.00081 -0.00793 -0.00243 -0.00760 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00009 -0.00007 -0.00001 143 2PX 0.00000 0.00000 -0.00006 -0.00019 -0.00004 144 2PY 0.00000 0.00000 0.00002 0.00004 -0.00002 145 2PZ 0.00000 0.00000 -0.00006 -0.00031 -0.00004 146 3S 0.00000 -0.00004 -0.00078 -0.00100 -0.00007 147 3PX -0.00001 -0.00005 -0.00049 -0.00116 -0.00026 148 3PY 0.00000 -0.00001 0.00015 0.00019 -0.00015 149 3PZ -0.00001 0.00002 -0.00046 -0.00169 -0.00024 150 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 151 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00001 0.00002 0.00000 155 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 156 20 O 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 0.00002 -0.00001 -0.00002 159 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 160 2PZ 0.00000 0.00000 0.00001 0.00002 -0.00001 161 3S 0.00000 0.00000 0.00006 -0.00005 -0.00001 162 3PX 0.00000 0.00001 0.00035 -0.00009 -0.00017 163 3PY 0.00000 0.00000 -0.00004 -0.00024 -0.00002 164 3PZ 0.00000 0.00000 0.00015 0.00012 -0.00007 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00001 -0.00004 0.00000 173 2PX 0.00000 0.00000 -0.00002 -0.00005 0.00000 174 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 175 2PZ 0.00000 0.00000 -0.00003 -0.00006 0.00001 176 3S 0.00000 0.00000 -0.00008 -0.00026 0.00001 177 3PX 0.00002 0.00001 0.00016 0.00044 0.00013 178 3PY 0.00000 0.00000 0.00001 -0.00001 -0.00001 179 3PZ 0.00001 0.00000 -0.00013 -0.00058 0.00006 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00002 0.00001 0.00001 188 23 H 1S 0.00000 0.00000 -0.00008 -0.00006 0.00000 189 2S -0.00001 0.00000 -0.00056 0.00109 -0.00010 111 112 113 114 115 111 3PZ 0.09073 112 4XX 0.00000 0.00114 113 4YY 0.00000 -0.00011 0.00121 114 4ZZ 0.00000 -0.00006 -0.00011 0.00105 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00096 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00548 0.00438 -0.00079 -0.00093 0.00195 119 2S 0.00407 0.00431 -0.00101 -0.00230 0.00042 120 15 H 1S 0.02918 0.00062 -0.00087 0.00099 0.00087 121 2S 0.02844 0.00050 -0.00155 0.00172 0.00021 122 16 C 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 123 2S 0.00000 -0.00023 0.00250 -0.00022 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00114 125 2PY 0.00000 -0.00056 0.00251 -0.00064 0.00000 126 2PZ -0.00123 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00079 0.00369 -0.00124 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00074 129 3PY 0.00000 -0.00111 0.00189 -0.00167 0.00000 130 3PZ -0.00415 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 132 4YY 0.00000 -0.00001 -0.00002 -0.00001 0.00000 133 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00016 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00072 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00020 0.00000 0.00002 0.00000 0.00005 138 2S -0.00031 -0.00005 -0.00016 0.00020 0.00028 139 18 H 1S -0.00076 0.00000 0.00003 0.00000 0.00003 140 2S -0.00160 0.00013 -0.00003 0.00003 0.00017 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00028 0.00000 0.00000 0.00000 0.00000 144 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00019 0.00000 0.00000 0.00000 0.00000 146 3S -0.00014 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00167 0.00001 0.00000 -0.00001 0.00000 148 3PY -0.00013 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00090 0.00000 0.00000 -0.00001 0.00000 150 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 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 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00012 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00008 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00010 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00005 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 179 3PZ -0.00007 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00002 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00006 0.00001 0.00000 0.00000 0.00000 116 117 118 119 120 116 4XZ 0.00130 117 4YZ 0.00000 0.00091 118 14 H 1S 0.00104 0.00021 0.21593 119 2S 0.00029 0.00003 0.11187 0.16629 120 15 H 1S 0.00338 0.00098 -0.00052 -0.00841 0.21529 121 2S 0.00078 0.00021 -0.00818 -0.02546 0.11394 122 16 C 1S 0.00000 0.00000 0.00000 0.00009 0.00000 123 2S 0.00000 0.00000 -0.00011 -0.00166 -0.00013 124 2PX 0.00000 0.00000 -0.00012 -0.00196 -0.00008 125 2PY 0.00000 0.00000 -0.00032 -0.00463 -0.00033 126 2PZ 0.00000 0.00104 0.00000 -0.00003 -0.00008 127 3S 0.00000 0.00000 -0.00122 -0.00090 -0.00222 128 3PX 0.00000 0.00000 -0.00112 -0.00408 -0.00056 129 3PY 0.00000 0.00000 -0.00278 -0.00870 -0.00202 130 3PZ 0.00000 0.00072 -0.00020 -0.00031 -0.00076 131 4XX 0.00000 0.00000 0.00000 -0.00005 0.00000 132 4YY 0.00000 0.00000 0.00002 -0.00016 0.00003 133 4ZZ 0.00000 0.00000 0.00000 0.00020 0.00000 134 4XY 0.00000 0.00000 0.00005 0.00028 0.00003 135 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 136 4YZ 0.00000 -0.00012 0.00000 0.00002 0.00003 137 17 H 1S 0.00000 0.00000 -0.00003 -0.00165 0.00000 138 2S -0.00001 0.00002 -0.00165 -0.00908 0.00041 139 18 H 1S 0.00000 0.00003 0.00000 0.00041 -0.00005 140 2S -0.00003 0.00015 0.00038 0.00361 -0.00202 141 19 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 142 2S 0.00000 0.00000 0.00000 0.00014 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00058 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00128 0.00000 146 3S 0.00000 0.00000 -0.00014 0.00092 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00353 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00007 0.00000 149 3PZ 0.00000 0.00000 -0.00002 0.00672 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 -0.00008 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 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 0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 161 3S 0.00000 0.00000 0.00000 0.00016 0.00000 162 3PX 0.00000 0.00000 0.00000 -0.00013 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00017 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00008 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 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00016 0.00000 173 2PX 0.00000 0.00000 0.00000 -0.00018 0.00000 174 2PY 0.00000 0.00000 0.00000 -0.00006 0.00000 175 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 176 3S 0.00000 0.00000 -0.00011 -0.00101 0.00000 177 3PX 0.00000 0.00000 0.00017 0.00046 0.00000 178 3PY 0.00000 0.00000 0.00009 0.00062 0.00000 179 3PZ 0.00000 0.00000 -0.00022 0.00006 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00004 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 182 4ZZ 0.00000 0.00000 0.00000 -0.00005 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 187 2S 0.00000 0.00000 0.00001 0.00025 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 -0.00038 0.00000 189 2S 0.00000 0.00000 0.00030 -0.00172 0.00000 121 122 123 124 125 121 2S 0.15893 122 16 C 1S 0.00013 2.05092 123 2S -0.00208 -0.01170 0.30682 124 2PX -0.00121 0.00000 0.00000 0.41187 125 2PY -0.00487 0.00000 0.00000 0.00000 0.38124 126 2PZ -0.00081 0.00000 0.00000 0.00000 0.00000 127 3S -0.00793 -0.03425 0.22724 0.00000 0.00000 128 3PX -0.00243 0.00000 0.00000 0.10595 0.00000 129 3PY -0.00760 0.00000 0.00000 0.00000 0.09886 130 3PZ -0.00160 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00013 -0.00141 0.00014 0.00000 0.00000 132 4YY -0.00003 -0.00123 -0.00365 0.00000 0.00000 133 4ZZ 0.00003 -0.00129 -0.00249 0.00000 0.00000 134 4XY 0.00017 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00003 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00015 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00038 -0.00170 0.02784 0.07933 0.01254 138 2S 0.00361 -0.00043 0.00951 0.05033 0.00744 139 18 H 1S -0.00202 -0.00166 0.02734 0.04267 0.00966 140 2S -0.00835 -0.00064 0.00994 0.02851 0.00580 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 0.00004 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00001 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 O 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 0.00000 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 -0.00001 -0.00010 0.00000 162 3PX -0.00001 0.00000 -0.00005 -0.00014 -0.00001 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ -0.00001 0.00000 -0.00002 -0.00010 -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 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00002 0.00000 -0.00002 -0.00006 0.00000 177 3PX -0.00002 0.00000 0.00002 0.00014 0.00002 178 3PY -0.00001 0.00000 0.00000 0.00003 0.00000 179 3PZ 0.00000 0.00000 -0.00001 -0.00013 0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 0.00008 0.00000 -0.00002 0.00018 -0.00001 126 127 128 129 130 126 2PZ 0.38896 127 3S 0.00000 0.30210 128 3PX 0.00000 0.00000 0.08585 129 3PY 0.00000 0.00000 0.00000 0.08588 130 3PZ 0.10249 0.00000 0.00000 0.00000 0.09074 131 4XX 0.00000 -0.00022 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00323 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00010 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00673 0.03034 0.05115 0.00786 0.00549 138 2S 0.00404 -0.00477 0.04890 0.00646 0.00408 139 18 H 1S 0.04456 0.03402 0.02647 0.00709 0.02917 140 2S 0.02893 0.01332 0.02783 0.00655 0.02844 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 0.00002 -0.00001 -0.00002 0.00000 144 2PY 0.00000 0.00000 -0.00002 0.00000 0.00001 145 2PZ 0.00000 0.00001 0.00002 -0.00001 0.00000 146 3S 0.00000 0.00006 -0.00005 -0.00001 0.00012 147 3PX 0.00001 0.00035 -0.00009 -0.00017 0.00008 148 3PY 0.00000 -0.00004 -0.00024 -0.00002 0.00010 149 3PZ 0.00000 0.00015 0.00012 -0.00007 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00009 -0.00007 -0.00001 0.00001 158 2PX 0.00000 -0.00006 -0.00019 -0.00004 0.00028 159 2PY 0.00000 0.00002 0.00004 -0.00002 -0.00002 160 2PZ 0.00000 -0.00006 -0.00031 -0.00004 0.00019 161 3S -0.00004 -0.00078 -0.00100 -0.00007 -0.00014 162 3PX -0.00005 -0.00049 -0.00116 -0.00027 0.00167 163 3PY -0.00001 0.00015 0.00019 -0.00015 -0.00013 164 3PZ 0.00002 -0.00046 -0.00169 -0.00024 0.00090 165 4XX 0.00000 -0.00001 -0.00001 -0.00001 0.00002 166 4YY 0.00000 0.00001 0.00002 0.00000 -0.00001 167 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00001 0.00002 0.00000 0.00001 170 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00001 -0.00004 0.00000 0.00000 173 2PX 0.00000 -0.00002 -0.00005 0.00000 -0.00001 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 -0.00003 -0.00006 0.00001 0.00000 176 3S 0.00000 -0.00008 -0.00026 0.00001 -0.00001 177 3PX 0.00001 0.00016 0.00044 0.00013 0.00005 178 3PY 0.00000 0.00001 -0.00001 -0.00001 0.00002 179 3PZ 0.00000 -0.00013 -0.00058 0.00006 -0.00007 180 4XX 0.00000 0.00001 0.00000 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 0.00001 0.00001 0.00002 188 23 H 1S 0.00000 -0.00008 -0.00006 0.00000 0.00000 189 2S 0.00000 -0.00056 0.00109 -0.00010 0.00006 131 132 133 134 135 131 4XX 0.00113 132 4YY -0.00011 0.00121 133 4ZZ -0.00006 -0.00011 0.00105 134 4XY 0.00000 0.00000 0.00000 0.00096 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00130 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00438 -0.00079 -0.00093 0.00195 0.00105 138 2S 0.00431 -0.00101 -0.00230 0.00042 0.00029 139 18 H 1S 0.00062 -0.00087 0.00098 0.00087 0.00338 140 2S 0.00050 -0.00155 0.00172 0.00021 0.00078 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 O 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 0.00000 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 0.00000 0.00000 162 3PX 0.00001 0.00000 -0.00001 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 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 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00091 137 17 H 1S 0.00021 0.21593 138 2S 0.00003 0.11187 0.16628 139 18 H 1S 0.00098 -0.00052 -0.00841 0.21529 140 2S 0.00021 -0.00817 -0.02546 0.11394 0.15893 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00001 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 3S 0.00000 0.00000 0.00016 0.00000 0.00000 147 3PX 0.00000 0.00000 -0.00013 0.00000 -0.00001 148 3PY 0.00000 0.00000 0.00017 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00008 0.00000 -0.00001 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 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 157 2S 0.00000 0.00000 0.00014 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00058 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00128 0.00000 0.00000 161 3S 0.00000 -0.00014 0.00092 0.00000 0.00004 162 3PX 0.00000 0.00000 0.00353 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00007 0.00000 0.00000 164 3PZ 0.00000 -0.00002 0.00671 0.00000 -0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 -0.00008 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00005 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00016 0.00000 0.00000 173 2PX 0.00000 0.00000 -0.00018 0.00000 0.00000 174 2PY 0.00000 0.00000 -0.00006 0.00000 0.00000 175 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 176 3S 0.00000 -0.00011 -0.00101 0.00000 0.00002 177 3PX 0.00000 0.00017 0.00046 0.00000 -0.00002 178 3PY 0.00000 0.00009 0.00062 0.00000 -0.00001 179 3PZ 0.00000 -0.00022 0.00006 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00004 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00005 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 187 2S 0.00000 0.00001 0.00025 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 -0.00038 0.00000 0.00000 189 2S 0.00000 0.00030 -0.00172 0.00000 0.00008 141 142 143 144 145 141 19 O 1S 2.07557 142 2S -0.04159 0.50359 143 2PX 0.00000 0.00000 0.64791 144 2PY 0.00000 0.00000 0.00000 0.66562 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.71651 146 3S -0.04102 0.45246 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.20361 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21182 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.23211 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 -0.00299 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 O 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 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 -0.00009 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00002 0.00039 0.00000 -0.00113 0.00000 162 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 163 3PY 0.00002 -0.00063 0.00000 -0.00629 0.00000 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 0.00001 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 C 1S 0.00000 -0.00001 -0.00005 -0.00022 -0.00005 172 2S -0.00001 0.00022 0.00251 0.01256 0.00249 173 2PX -0.00012 0.00238 -0.00016 0.01062 0.00213 174 2PY -0.00042 0.00832 0.00934 0.02341 0.01090 175 2PZ -0.00012 0.00236 0.00233 0.01134 -0.00004 176 3S 0.00106 -0.01601 0.00165 0.01000 0.00124 177 3PX 0.00013 -0.00145 0.00018 0.00431 0.00176 178 3PY -0.00015 0.00066 0.00390 0.00085 0.00528 179 3PZ 0.00011 -0.00118 0.00263 0.00439 0.00255 180 4XX 0.00001 -0.00028 0.00005 0.00007 0.00031 181 4YY -0.00008 0.00199 0.00137 -0.00048 0.00163 182 4ZZ 0.00001 -0.00022 0.00030 0.00008 0.00002 183 4XY -0.00004 0.00093 -0.00007 0.00225 0.00135 184 4XZ -0.00001 0.00019 -0.00001 0.00099 -0.00001 185 4YZ -0.00005 0.00114 0.00132 0.00250 -0.00012 186 22 H 1S 0.00000 -0.00005 -0.00023 -0.00003 0.00003 187 2S 0.00006 -0.00107 -0.00553 -0.00102 0.00091 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00026 189 2S 0.00005 -0.00073 0.00089 -0.00090 -0.00756 146 147 148 149 150 146 3S 0.75617 147 3PX 0.00000 0.26577 148 3PY 0.00000 0.00000 0.26980 149 3PZ 0.00000 0.00000 0.00000 0.30850 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 -0.00451 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 O 1S -0.00002 0.00000 0.00002 0.00000 0.00000 157 2S 0.00039 0.00000 -0.00063 0.00000 0.00000 158 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 159 2PY -0.00113 0.00000 -0.00629 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00014 0.00000 161 3S 0.00661 0.00000 -0.00516 0.00000 -0.00002 162 3PX 0.00000 0.00052 0.00000 0.00000 0.00000 163 3PY -0.00516 0.00000 -0.02518 0.00000 -0.00006 164 3PZ 0.00000 0.00000 0.00000 0.00163 0.00000 165 4XX -0.00002 0.00000 -0.00006 0.00000 0.00000 166 4YY -0.00029 0.00000 0.00002 0.00000 0.00000 167 4ZZ 0.00002 0.00000 -0.00005 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 C 1S 0.00084 -0.00032 -0.00300 -0.00029 0.00000 172 2S -0.01440 0.00325 0.02932 0.00287 -0.00010 173 2PX 0.00278 -0.00392 0.01402 0.00123 -0.00008 174 2PY 0.00788 0.00863 0.01969 0.01198 -0.00038 175 2PZ 0.00307 0.00160 0.01545 -0.00395 -0.00003 176 3S -0.06227 0.00174 0.02200 -0.00041 0.00031 177 3PX -0.00434 0.00062 0.00668 0.00232 -0.00032 178 3PY -0.00312 0.00456 -0.00009 0.00761 -0.00014 179 3PZ -0.00504 0.00430 0.00682 0.00837 -0.00005 180 4XX -0.00147 -0.00113 0.00041 0.00137 0.00003 181 4YY 0.00617 0.00172 -0.00079 0.00233 -0.00010 182 4ZZ -0.00165 0.00131 0.00022 -0.00138 -0.00003 183 4XY 0.00069 0.00056 0.00092 0.00087 0.00000 184 4XZ 0.00008 0.00004 0.00063 0.00003 0.00000 185 4YZ 0.00088 0.00085 0.00103 0.00059 -0.00006 186 22 H 1S -0.00165 -0.00522 -0.00040 0.00076 0.00010 187 2S -0.00220 -0.02178 -0.00267 0.00434 0.00072 188 23 H 1S -0.00186 0.00062 -0.00064 -0.00614 -0.00001 189 2S -0.00585 0.00420 -0.00312 -0.03003 -0.00022 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 O 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 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00029 0.00002 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00002 -0.00005 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00003 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 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00036 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 156 157 158 159 160 156 20 O 1S 2.07557 157 2S -0.04159 0.50359 158 2PX 0.00000 0.00000 0.64791 159 2PY 0.00000 0.00000 0.00000 0.66560 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.71653 161 3S -0.04102 0.45246 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.20361 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21181 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.23212 165 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 166 4YY -0.00042 -0.00456 0.00000 0.00000 0.00000 167 4ZZ -0.00047 -0.00299 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 C 1S 0.00000 -0.00001 -0.00005 -0.00022 -0.00005 172 2S -0.00001 0.00022 0.00251 0.01257 0.00249 173 2PX -0.00012 0.00238 -0.00016 0.01062 0.00213 174 2PY -0.00042 0.00832 0.00934 0.02342 0.01090 175 2PZ -0.00012 0.00236 0.00233 0.01134 -0.00004 176 3S 0.00106 -0.01601 0.00165 0.01000 0.00124 177 3PX 0.00013 -0.00145 0.00018 0.00431 0.00176 178 3PY -0.00015 0.00066 0.00390 0.00085 0.00528 179 3PZ 0.00011 -0.00118 0.00263 0.00439 0.00255 180 4XX 0.00001 -0.00028 0.00005 0.00007 0.00031 181 4YY -0.00008 0.00199 0.00137 -0.00048 0.00163 182 4ZZ 0.00001 -0.00022 0.00030 0.00008 0.00003 183 4XY -0.00004 0.00093 -0.00007 0.00225 0.00135 184 4XZ -0.00001 0.00019 -0.00001 0.00099 -0.00001 185 4YZ -0.00005 0.00114 0.00132 0.00250 -0.00012 186 22 H 1S 0.00000 -0.00005 -0.00023 -0.00003 0.00003 187 2S 0.00006 -0.00107 -0.00553 -0.00102 0.00091 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00026 189 2S 0.00005 -0.00073 0.00089 -0.00090 -0.00755 161 162 163 164 165 161 3S 0.75618 162 3PX 0.00000 0.26578 163 3PY 0.00000 0.00000 0.26979 164 3PZ 0.00000 0.00000 0.00000 0.30851 165 4XX -0.00294 0.00000 0.00000 0.00000 0.00104 166 4YY -0.01283 0.00000 0.00000 0.00000 -0.00011 167 4ZZ -0.00451 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 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00084 -0.00032 -0.00300 -0.00029 0.00000 172 2S -0.01440 0.00325 0.02932 0.00287 -0.00010 173 2PX 0.00278 -0.00392 0.01402 0.00123 -0.00008 174 2PY 0.00788 0.00863 0.01971 0.01197 -0.00038 175 2PZ 0.00307 0.00160 0.01544 -0.00395 -0.00003 176 3S -0.06227 0.00174 0.02200 -0.00041 0.00031 177 3PX -0.00434 0.00062 0.00668 0.00232 -0.00032 178 3PY -0.00312 0.00456 -0.00009 0.00760 -0.00014 179 3PZ -0.00503 0.00430 0.00681 0.00838 -0.00005 180 4XX -0.00147 -0.00113 0.00041 0.00137 0.00003 181 4YY 0.00617 0.00172 -0.00079 0.00233 -0.00010 182 4ZZ -0.00165 0.00131 0.00022 -0.00138 -0.00003 183 4XY 0.00069 0.00056 0.00092 0.00087 0.00000 184 4XZ 0.00008 0.00004 0.00063 0.00003 0.00000 185 4YZ 0.00088 0.00085 0.00103 0.00059 -0.00006 186 22 H 1S -0.00165 -0.00522 -0.00040 0.00076 0.00010 187 2S -0.00220 -0.02178 -0.00266 0.00434 0.00072 188 23 H 1S -0.00186 0.00062 -0.00064 -0.00614 -0.00001 189 2S -0.00585 0.00420 -0.00312 -0.03002 -0.00022 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00037 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42804 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42488 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08273 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03335 0.09740 0.00000 0.00386 187 2S -0.00112 0.01682 0.05688 0.00000 0.00314 188 23 H 1S -0.00189 0.03298 0.00488 0.00000 0.09572 189 2S -0.00105 0.01599 0.00409 0.00000 0.05686 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03985 0.04872 0.00000 0.00026 0.00896 187 2S 0.02109 0.04010 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 189 2S 0.03018 0.00184 0.00000 0.02576 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11454 0.16572 188 23 H 1S -0.00073 -0.01185 0.22401 189 2S -0.01284 -0.04733 0.12138 0.19878 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50002 7 3PX 0.32196 8 3PY 0.20204 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61236 19 2PY 0.72535 20 2PZ 0.68244 21 3S 0.59620 22 3PX 0.32767 23 3PY 0.24311 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72536 35 2PZ 0.68244 36 3S 0.59619 37 3PX 0.32768 38 3PY 0.24310 39 3PZ 0.25796 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64895 49 2PY 0.74796 50 2PZ 0.68315 51 3S 0.50002 52 3PX 0.32197 53 3PY 0.20202 54 3PZ 0.30110 55 4XX -0.01176 56 4YY 0.00154 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59317 68 2PY 0.75710 69 2PZ 0.65429 70 3S 0.49498 71 3PX 0.25385 72 3PY 0.17400 73 3PZ 0.26762 74 4XX -0.00742 75 4YY 0.00527 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52971 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59317 85 2PY 0.75708 86 2PZ 0.65431 87 3S 0.49498 88 3PX 0.25386 89 3PY 0.17399 90 3PZ 0.26763 91 4XX -0.00743 92 4YY 0.00526 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52970 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58935 109 3PX 0.33284 110 3PY 0.27010 111 3PZ 0.28727 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00968 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32146 120 15 H 1S 0.52953 121 2S 0.32410 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68460 126 2PZ 0.69614 127 3S 0.58934 128 3PX 0.33283 129 3PY 0.27009 130 3PZ 0.28728 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00969 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32148 139 18 H 1S 0.52953 140 2S 0.32409 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96358 145 2PZ 1.01234 146 3S 1.00625 147 3PX 0.52122 148 3PY 0.55961 149 3PZ 0.56877 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96356 160 2PZ 1.01236 161 3S 1.00625 162 3PX 0.52122 163 3PY 0.55959 164 3PZ 0.56879 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73002 174 2PY 0.53059 175 2PZ 0.72492 176 3S 0.45533 177 3PX 0.24765 178 3PY 0.09849 179 3PZ 0.23700 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54013 187 2S 0.30933 188 23 H 1S 0.54160 189 2S 0.31784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906259 0.553404 -0.043944 0.509928 0.367131 -0.051752 2 C 0.553404 4.999285 -0.022711 -0.043944 -0.052128 0.006077 3 C -0.043944 -0.022711 4.999252 0.553431 0.006077 -0.052126 4 C 0.509928 -0.043944 0.553431 4.906204 -0.051750 0.367130 5 H 0.367131 -0.052128 0.006077 -0.051750 0.624219 -0.007408 6 H -0.051752 0.006077 -0.052126 0.367130 -0.007408 0.624219 7 C -0.016902 0.109666 -0.006325 -0.022831 0.000631 -0.000074 8 H -0.004215 -0.018630 0.001041 0.002106 0.000298 0.000020 9 C -0.022838 -0.006324 0.109652 -0.016886 -0.000074 0.000631 10 H 0.002107 0.001041 -0.018623 -0.004214 0.000020 0.000298 11 H 0.007379 0.000137 0.361913 -0.042415 -0.000145 -0.007995 12 H -0.042416 0.361914 0.000137 0.007379 -0.007994 -0.000145 13 C -0.031232 -0.033021 0.374478 -0.023519 -0.000156 0.005698 14 H 0.001074 0.001388 -0.033820 0.003492 0.000017 -0.000199 15 H 0.001687 0.002385 -0.039431 -0.005861 -0.000001 -0.000050 16 C -0.023518 0.374474 -0.033026 -0.031229 0.005698 -0.000156 17 H 0.003493 -0.033812 0.001390 0.001073 -0.000199 0.000017 18 H -0.005865 -0.039437 0.002383 0.001689 -0.000050 -0.000001 19 O 0.000474 -0.000389 -0.010794 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010799 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000062 0.000715 0.000714 -0.000062 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016902 -0.004215 -0.022838 0.002107 0.007379 -0.042416 2 C 0.109666 -0.018630 -0.006324 0.001041 0.000137 0.361914 3 C -0.006325 0.001041 0.109652 -0.018623 0.361913 0.000137 4 C -0.022831 0.002106 -0.016886 -0.004214 -0.042415 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 7 C 4.923715 0.381033 0.490222 -0.042178 0.001099 -0.008904 8 H 0.381033 0.540700 -0.042178 -0.000192 -0.000034 -0.000381 9 C 0.490222 -0.042178 4.923716 0.381030 -0.008900 0.001100 10 H -0.042178 -0.000192 0.381030 0.540692 -0.000379 -0.000034 11 H 0.001099 -0.000034 -0.008900 -0.000379 0.613634 -0.000004 12 H -0.008904 -0.000381 0.001100 -0.000034 -0.000004 0.613632 13 C -0.014419 0.000286 -0.004116 0.000460 -0.051200 0.005215 14 H 0.000553 -0.000050 -0.010513 0.000522 -0.000665 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000657 -0.000112 16 C -0.004125 0.000461 -0.014423 0.000286 0.005215 -0.051199 17 H -0.010502 0.000522 0.000553 -0.000050 -0.000156 -0.000667 18 H 0.002065 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O -0.039177 0.002500 0.230649 -0.036732 0.000523 -0.000011 20 O 0.230646 -0.036733 -0.039176 0.002500 -0.000011 0.000524 21 C -0.058176 0.005649 -0.058174 0.005649 -0.000038 -0.000038 22 H 0.003982 0.000081 0.003982 0.000081 0.000000 0.000000 23 H 0.004888 -0.000394 0.004888 -0.000394 0.000009 0.000009 13 14 15 16 17 18 1 C -0.031232 0.001074 0.001687 -0.023518 0.003493 -0.005865 2 C -0.033021 0.001388 0.002385 0.374474 -0.033812 -0.039437 3 C 0.374478 -0.033820 -0.039431 -0.033026 0.001390 0.002383 4 C -0.023519 0.003492 -0.005861 -0.031229 0.001073 0.001689 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014419 0.000553 0.000341 -0.004125 -0.010502 0.002065 8 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 9 C -0.004116 -0.010513 0.002064 -0.014423 0.000553 0.000341 10 H 0.000460 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051200 -0.000665 -0.000657 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051199 -0.000667 -0.000656 13 C 5.060596 0.352742 0.375818 0.333679 -0.027677 -0.034060 14 H 0.352742 0.605951 -0.042570 -0.027675 -0.012412 0.004406 15 H 0.375818 -0.042570 0.602097 -0.034061 0.004404 -0.012447 16 C 0.333679 -0.027675 -0.034061 5.060580 0.352750 0.375820 17 H -0.027677 -0.012412 0.004404 0.352750 0.605942 -0.042567 18 H -0.034060 0.004406 -0.012447 0.375820 -0.042567 0.602094 19 O -0.004501 0.013085 0.000029 0.000321 0.000123 -0.000028 20 O 0.000320 0.000124 -0.000028 -0.004494 0.013074 0.000029 21 C -0.000449 -0.000292 -0.000014 -0.000448 -0.000291 -0.000014 22 H 0.000065 0.000259 -0.000002 0.000066 0.000259 -0.000002 23 H 0.000523 -0.001805 0.000088 0.000521 -0.001802 0.000088 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 2 C -0.000389 -0.010799 0.000260 -0.000074 0.000715 3 C -0.010794 -0.000388 0.000260 -0.000074 0.000714 4 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039177 0.230646 -0.058176 0.003982 0.004888 8 H 0.002500 -0.036733 0.005649 0.000081 -0.000394 9 C 0.230649 -0.039176 -0.058174 0.003982 0.004888 10 H -0.036732 0.002500 0.005649 0.000081 -0.000394 11 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 12 H -0.000011 0.000524 -0.000038 0.000000 0.000009 13 C -0.004501 0.000320 -0.000449 0.000065 0.000523 14 H 0.013085 0.000124 -0.000292 0.000259 -0.001805 15 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 16 C 0.000321 -0.004494 -0.000448 0.000066 0.000521 17 H 0.000123 0.013074 -0.000291 0.000259 -0.001802 18 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 19 O 8.190561 -0.042486 0.255652 -0.035470 -0.050944 20 O -0.042486 8.190572 0.255655 -0.035471 -0.050945 21 C 0.255652 0.255655 4.669068 0.366226 0.360620 22 H -0.035470 -0.035471 0.366226 0.618297 -0.072752 23 H -0.050944 -0.050945 0.360620 -0.072752 0.665541 Mulliken charges: 1 1 C -0.110653 2 C -0.149476 3 C -0.149467 4 C -0.110655 5 H 0.115826 6 H 0.115828 7 C 0.074773 8 H 0.168164 9 C 0.074775 10 H 0.168163 11 H 0.122802 12 H 0.122808 13 C -0.285532 14 H 0.146544 15 H 0.146375 16 C -0.285518 17 H 0.146533 18 H 0.146381 19 O -0.473953 20 O -0.473955 21 C 0.199146 22 H 0.150535 23 H 0.140555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C -0.026669 3 C -0.026665 4 C 0.005173 7 C 0.242938 9 C 0.242938 13 C 0.007387 16 C 0.007396 19 O -0.473953 20 O -0.473955 21 C 0.490236 APT charges: 1 1 C -0.099224 2 C 0.123533 3 C 0.123494 4 C -0.099152 5 H 0.001912 6 H 0.001912 7 C 0.345731 8 H 0.008166 9 C 0.345743 10 H 0.008170 11 H -0.027094 12 H -0.027087 13 C 0.068938 14 H -0.021292 15 H -0.041896 16 C 0.068948 17 H -0.021302 18 H -0.041897 19 O -0.678523 20 O -0.678477 21 C 0.788428 22 H -0.078344 23 H -0.070690 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097312 2 C 0.096446 3 C 0.096401 4 C -0.097240 7 C 0.353897 9 C 0.353913 13 C 0.005751 16 C 0.005750 19 O -0.678523 20 O -0.678477 21 C 0.639395 Electronic spatial extent (au): = 1462.8708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0618 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5924 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5894 YY= -1.7850 ZZ= 3.3744 XY= 0.0000 XZ= 2.5924 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3315 YYY= -0.0011 ZZZ= -4.5899 XYY= -4.5858 XXY= 0.0011 XXZ= 2.3235 XZZ= 4.2929 YZZ= 0.0003 YYZ= -4.6297 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3385 YYYY= -454.0207 ZZZZ= -400.8097 XXXY= 0.0009 XXXZ= 25.2462 YYYX= -0.0018 YYYZ= 0.0010 ZZZX= -1.4223 ZZZY= -0.0017 XXYY= -270.3048 XXZZ= -230.4588 YYZZ= -137.0171 XXYZ= 0.0017 YYXZ= 2.4753 ZZXY= -0.0006 N-N= 6.505341554884D+02 E-N=-2.466036820434D+03 KE= 4.958567209457D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026216 2 O -19.176831 29.026287 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890009 7 O -10.186414 15.884505 8 O -10.180369 15.882764 9 O -10.180193 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885790 12 O -1.107169 2.296508 13 O -1.013194 2.785727 14 O -0.829084 1.400527 15 O -0.765909 1.721684 16 O -0.733696 1.473754 17 O -0.728677 1.513929 18 O -0.643758 1.895234 19 O -0.614529 1.756539 20 O -0.603988 1.457201 21 O -0.584676 1.408521 22 O -0.532374 1.336081 23 O -0.511539 1.178823 24 O -0.494177 0.996029 25 O -0.470196 1.352492 26 O -0.446711 1.573915 27 O -0.443553 1.142954 28 O -0.441046 1.573828 29 O -0.405580 1.357446 30 O -0.397903 1.212974 31 O -0.389634 1.719128 32 O -0.384147 1.292306 33 O -0.373290 1.575106 34 O -0.355256 2.366621 35 O -0.348818 1.413668 36 O -0.328580 1.796923 37 O -0.319424 1.470140 38 O -0.317079 1.391308 39 O -0.286259 1.368463 40 O -0.198005 1.279522 41 O -0.185597 1.798740 42 V -0.006986 1.479531 43 V 0.010188 1.673710 44 V 0.083786 0.940066 45 V 0.112325 0.984497 46 V 0.119133 1.770420 47 V 0.122468 1.842636 48 V 0.123158 0.999991 49 V 0.135170 1.073438 50 V 0.144244 1.535428 51 V 0.145258 1.041204 52 V 0.163941 1.653352 53 V 0.171442 1.388412 54 V 0.177647 1.367788 55 V 0.192700 1.270978 56 V 0.197770 2.353341 57 V 0.203001 1.219667 58 V 0.228882 1.314434 59 V 0.236118 1.143573 60 V 0.242720 1.412626 61 V 0.249116 1.439823 62 V 0.304390 1.683471 63 V 0.313625 1.479594 64 V 0.326618 1.752295 65 V 0.370133 2.525645 66 V 0.432159 1.929588 67 V 0.473980 1.814290 68 V 0.477971 1.842657 69 V 0.491401 1.616031 70 V 0.508305 2.036375 71 V 0.523167 2.095531 72 V 0.546531 2.522581 73 V 0.547872 1.755760 74 V 0.548668 2.108107 75 V 0.568906 2.371559 76 V 0.579345 2.171911 77 V 0.607435 2.323823 78 V 0.613354 1.950983 79 V 0.618226 1.942443 80 V 0.636306 2.358906 81 V 0.663090 2.521668 82 V 0.678634 2.532042 83 V 0.712831 2.399505 84 V 0.722927 2.418490 85 V 0.740942 2.512546 86 V 0.751900 2.579575 87 V 0.775362 2.174575 88 V 0.795748 2.393708 89 V 0.798773 2.614825 90 V 0.810706 2.533050 91 V 0.828474 2.500812 92 V 0.842103 2.285771 93 V 0.854433 2.766063 94 V 0.864505 2.706412 95 V 0.880607 2.597088 96 V 0.884450 2.489209 97 V 0.885198 2.710980 98 V 0.887089 2.868304 99 V 0.898055 2.577246 100 V 0.913850 2.700561 101 V 0.937167 2.656028 102 V 0.940302 2.589403 103 V 0.951235 2.714945 104 V 1.007937 2.256274 105 V 1.014391 2.336283 106 V 1.022952 2.836216 107 V 1.027247 2.464955 108 V 1.092087 3.076117 109 V 1.099204 2.654218 110 V 1.114142 2.823520 111 V 1.149208 2.616009 112 V 1.151868 2.999918 113 V 1.189458 2.470873 114 V 1.204053 2.548141 115 V 1.251268 2.394755 116 V 1.264392 2.522645 117 V 1.367266 2.620162 118 V 1.370455 2.851783 119 V 1.398335 2.557565 120 V 1.427052 2.655180 121 V 1.432163 2.569740 122 V 1.438599 2.643811 123 V 1.475739 2.604532 124 V 1.492042 2.727382 125 V 1.526425 2.731799 126 V 1.585293 2.729113 127 V 1.639986 2.848139 128 V 1.661091 2.867839 129 V 1.720441 2.847370 130 V 1.723417 2.956412 131 V 1.758452 2.890039 132 V 1.770892 3.084049 133 V 1.794190 3.089685 134 V 1.860009 3.080344 135 V 1.877780 3.223064 136 V 1.885341 3.369060 137 V 1.908421 3.243933 138 V 1.935618 3.247704 139 V 1.958247 3.419480 140 V 1.976520 3.549604 141 V 1.978376 3.699701 142 V 1.981016 3.551314 143 V 2.000536 3.502446 144 V 2.019367 3.666434 145 V 2.041599 3.521310 146 V 2.088897 3.490913 147 V 2.120238 3.689754 148 V 2.140824 3.517925 149 V 2.160200 3.640586 150 V 2.230121 3.505981 151 V 2.254877 3.549641 152 V 2.262029 3.557639 153 V 2.279903 3.600183 154 V 2.291934 3.680177 155 V 2.309609 3.817535 156 V 2.318548 3.601912 157 V 2.371174 3.779161 158 V 2.401508 3.844965 159 V 2.434360 3.875095 160 V 2.448088 3.771394 161 V 2.451441 3.854189 162 V 2.484077 3.927506 163 V 2.522252 3.909248 164 V 2.545381 4.007348 165 V 2.598900 4.362538 166 V 2.627403 4.427861 167 V 2.645181 4.262198 168 V 2.675688 4.223223 169 V 2.692960 4.304452 170 V 2.694419 4.369065 171 V 2.736158 4.291617 172 V 2.765919 4.303035 173 V 2.803896 4.577659 174 V 2.866863 4.485888 175 V 2.879947 4.651916 176 V 2.944565 4.768116 177 V 3.105764 4.916554 178 V 3.131189 4.838732 179 V 4.006226 10.862478 180 V 4.105773 10.794557 181 V 4.127667 10.147713 182 V 4.252020 10.394627 183 V 4.268091 10.250207 184 V 4.362067 10.479363 185 V 4.370179 10.258844 186 V 4.448580 10.340583 187 V 4.489350 10.367748 188 V 4.649656 10.705344 189 V 4.874520 11.552616 Total kinetic energy from orbitals= 4.958567209457D+02 Exact polarizability: 121.187 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.011 0.003 180.117 8.211 -0.002 127.240 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 --- -528.8225 -6.6049 -0.0009 -0.0007 -0.0005 1.2196 Low frequencies --- 12.4802 98.5304 123.3328 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5974046 5.1133542 9.0055319 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 -- -528.8224 98.5256 123.3293 Red. masses -- 6.9481 4.2689 2.4725 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4123 0.0098 10.1063 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 2 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 3 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 4 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 5 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 6 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 7 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 8 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 9 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 11 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 12 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 13 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 14 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 15 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 16 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 17 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 18 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 19 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 20 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 23 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1401 173.0599 200.0937 Red. masses -- 4.5147 4.0363 1.8498 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4426 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 3 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 4 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 5 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 6 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 7 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 8 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 9 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 11 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 12 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 13 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 14 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 15 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 16 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 17 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 18 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 19 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 20 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 21 6 0.00 0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 22 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 23 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.2581 278.3714 369.6611 Red. masses -- 6.9578 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3913 0.2552 0.6306 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 6 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 8 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 10 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 11 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 12 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 13 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 14 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 15 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 16 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 17 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 18 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 19 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 20 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 22 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8252 539.4786 592.9157 Red. masses -- 4.7175 4.0280 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5669 0.8390 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.04 0.06 0.16 2 6 -0.11 -0.05 0.02 0.02 0.03 0.14 0.11 0.03 0.01 3 6 0.11 -0.05 -0.02 -0.02 0.03 -0.14 -0.10 0.04 -0.01 4 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.04 0.06 -0.16 5 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 6 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 7 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 8 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 9 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 10 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 11 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 12 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 13 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.04 14 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 15 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 16 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.04 17 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 18 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 19 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 20 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 595.6407 707.3959 745.7544 Red. masses -- 5.4318 1.2350 5.6444 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5977 1.8726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 2 6 -0.02 0.31 0.02 0.01 0.05 -0.01 0.01 0.01 -0.01 3 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 0.01 -0.01 -0.01 4 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 5 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 -0.27 -0.07 0.22 6 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 -0.27 0.07 0.22 7 6 0.05 -0.02 -0.07 0.01 0.02 0.03 0.09 -0.02 0.09 8 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 -0.14 0.22 -0.04 9 6 0.05 0.02 -0.07 0.01 -0.02 0.03 0.09 0.02 0.09 10 1 0.20 0.00 -0.14 -0.26 0.06 0.19 -0.14 -0.22 -0.04 11 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 12 1 -0.04 0.30 0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 13 6 0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 14 1 0.09 0.04 -0.04 0.00 0.02 -0.02 -0.03 0.04 0.07 15 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 16 6 0.05 0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 17 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 -0.03 -0.04 0.07 18 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 19 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.13 0.00 -0.13 22 1 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 23 1 0.02 0.00 0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 16 17 18 A A A Frequencies -- 782.8974 811.9929 834.9233 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7267 0.0033 19.2690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.10 0.04 -0.02 0.06 0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 4 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 5 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 6 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 7 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 8 1 0.36 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 9 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 10 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 11 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 12 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 13 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 14 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 15 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 16 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 17 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.02 0.05 18 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 19 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 20 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 21 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 22 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 23 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 19 20 21 A A A Frequencies -- 840.1797 855.6470 875.8241 Red. masses -- 2.2465 1.4309 3.2615 Frc consts -- 0.9343 0.6172 1.4740 IR Inten -- 0.0201 0.2015 20.3572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 2 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 3 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 4 6 -0.05 0.01 -0.05 0.01 0.01 -0.04 -0.04 0.02 0.03 5 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 6 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 7 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 8 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 9 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 10 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 11 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 12 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 13 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 14 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 15 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 16 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 17 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 18 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 21 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8034 948.6753 961.8720 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6125 48.4239 1.5858 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 -0.02 -0.01 0.04 0.03 -0.03 -0.04 2 6 -0.02 0.12 0.09 0.00 0.03 0.02 -0.05 -0.01 0.06 3 6 0.02 0.12 -0.09 0.00 0.03 -0.02 -0.05 0.01 0.06 4 6 -0.04 -0.04 -0.04 0.02 -0.01 -0.04 0.03 0.03 -0.04 5 1 0.22 -0.24 0.07 0.22 -0.03 -0.11 -0.24 -0.10 0.20 6 1 -0.22 -0.24 -0.07 -0.22 -0.03 0.11 -0.25 0.10 0.20 7 6 -0.03 0.00 -0.01 0.04 -0.01 0.03 0.00 0.03 0.03 8 1 0.01 0.10 -0.11 0.39 -0.20 0.06 0.12 0.20 -0.15 9 6 0.03 0.00 0.01 -0.04 -0.01 -0.03 0.00 -0.03 0.03 10 1 -0.01 0.10 0.11 -0.39 -0.20 -0.06 0.12 -0.20 -0.15 11 1 0.05 0.11 -0.25 0.05 0.02 -0.08 0.50 -0.07 -0.15 12 1 -0.05 0.11 0.26 -0.06 0.02 0.08 0.50 0.07 -0.15 13 6 0.05 -0.04 0.14 0.01 -0.01 0.04 0.00 -0.04 -0.02 14 1 0.09 -0.24 0.28 0.02 -0.06 0.06 -0.03 0.01 0.01 15 1 0.05 -0.20 0.21 0.00 -0.05 0.05 -0.02 -0.15 0.02 16 6 -0.05 -0.04 -0.14 -0.01 -0.01 -0.04 0.00 0.04 -0.02 17 1 -0.09 -0.24 -0.28 -0.02 -0.06 -0.06 -0.03 -0.01 0.01 18 1 -0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.02 0.15 0.02 19 8 -0.01 -0.04 -0.01 -0.03 0.16 -0.03 -0.01 -0.02 -0.01 20 8 0.01 -0.04 0.01 0.03 0.16 0.03 -0.01 0.02 -0.01 21 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 -0.01 25 26 27 A A A Frequencies -- 962.4939 1007.0725 1012.0952 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9688 19.6725 7.3885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 0.01 0.03 0.08 0.06 0.05 2 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 3 6 -0.01 -0.10 0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 4 6 0.03 0.04 -0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 5 1 0.51 0.13 -0.33 0.09 0.01 -0.04 -0.15 -0.02 0.27 6 1 -0.51 0.13 0.33 0.09 -0.01 -0.04 0.15 -0.02 -0.27 7 6 -0.01 0.01 0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 8 1 -0.07 0.04 0.01 0.15 0.24 0.08 0.08 0.01 -0.05 9 6 0.01 0.01 -0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 10 1 0.07 0.04 -0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 11 1 0.13 -0.11 0.01 -0.23 0.00 0.02 -0.49 0.00 0.34 12 1 -0.13 -0.11 -0.01 -0.23 0.00 0.02 0.49 0.00 -0.33 13 6 -0.02 0.04 0.06 -0.01 0.02 0.01 0.02 0.03 0.08 14 1 0.02 0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 0.05 15 1 0.06 0.08 0.12 0.04 0.12 0.00 0.01 0.05 0.06 16 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 17 1 -0.02 0.06 0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 18 1 -0.06 0.07 -0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 19 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 -0.01 0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 0.17 -0.02 0.01 0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 22 1 0.00 0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 23 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2369 1053.6326 1071.1424 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1899 5.9463 96.9533 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 2 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 3 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 4 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 5 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 6 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 7 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 8 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 9 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 10 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 11 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 12 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 13 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 14 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 15 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 16 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 17 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 18 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 19 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 20 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 21 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 22 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 23 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.3053 1111.4547 1158.1938 Red. masses -- 3.1549 1.7231 1.4830 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6396 0.6254 6.9891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 3 6 0.02 0.01 -0.02 -0.04 0.00 -0.06 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 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 0.01 -0.02 0.01 6 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 0.01 0.02 0.01 7 6 0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 -0.01 8 1 0.58 0.12 -0.04 -0.03 0.03 0.00 -0.02 0.01 -0.01 9 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 -0.01 10 1 -0.58 0.12 0.04 -0.03 -0.03 0.00 -0.02 -0.01 -0.01 11 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 -0.02 0.00 -0.02 12 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 -0.02 0.00 -0.02 13 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 14 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 0.01 -0.03 0.02 15 1 0.05 0.01 0.08 0.03 -0.24 0.11 -0.01 0.03 -0.02 16 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 17 1 -0.01 -0.05 0.09 0.01 0.16 0.12 0.01 0.03 0.02 18 1 -0.05 0.01 -0.08 0.03 0.24 0.11 -0.01 -0.03 -0.02 19 8 0.10 -0.04 0.10 -0.01 0.00 0.00 -0.02 -0.01 0.05 20 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 -0.02 0.01 0.05 21 6 0.00 0.12 0.00 0.01 0.00 0.01 0.12 0.00 -0.14 22 1 0.00 -0.16 0.00 0.01 0.00 0.01 0.27 0.00 0.65 23 1 0.00 -0.19 0.00 0.01 0.00 0.01 -0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5429 1184.7826 1206.1938 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0212 0.0018 208.2254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.00 0.01 0.00 2 6 0.02 0.00 0.01 0.04 -0.04 0.05 -0.01 0.01 0.00 3 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 -0.01 -0.01 0.00 4 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 -0.01 0.00 5 1 -0.17 0.38 -0.15 -0.16 0.36 -0.15 -0.10 0.23 -0.09 6 1 -0.17 -0.38 -0.15 0.16 0.36 0.15 -0.10 -0.23 -0.09 7 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 8 1 0.00 -0.03 0.05 0.00 0.00 0.01 -0.31 0.31 -0.18 9 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 10 1 0.00 0.03 0.05 0.00 0.00 -0.01 -0.31 -0.31 -0.18 11 1 0.18 0.02 0.37 -0.29 -0.05 -0.46 0.10 0.00 0.18 12 1 0.18 -0.02 0.37 0.29 -0.05 0.46 0.10 0.00 0.18 13 6 -0.01 0.02 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 14 1 -0.06 0.28 -0.19 0.01 -0.06 0.04 0.02 -0.01 0.02 15 1 0.02 -0.03 0.05 0.01 -0.10 0.05 -0.07 0.27 -0.20 16 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 17 1 -0.06 -0.28 -0.19 -0.01 -0.06 -0.04 0.02 0.01 0.02 18 1 0.02 0.03 0.05 -0.01 -0.10 -0.05 -0.07 -0.27 -0.20 19 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 0.08 20 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 0.08 21 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 0.04 0.00 0.06 0.00 0.02 0.00 -0.09 0.00 -0.09 23 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 -0.03 37 38 39 A A A Frequencies -- 1208.1245 1236.3038 1298.8964 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0165 22.2959 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 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 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 7 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 8 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 9 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 10 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 11 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 12 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 13 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 14 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 15 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 17 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 18 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 19 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 20 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2824 1318.7106 1371.3557 Red. masses -- 1.2656 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 -0.02 0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 0.10 -0.02 0.01 -0.03 3 6 0.00 0.00 0.00 0.05 -0.02 0.10 0.02 0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.02 0.04 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 0.11 -0.24 0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.11 -0.24 -0.09 7 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 8 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 10 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.17 0.01 -0.28 12 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.17 0.01 0.28 13 6 0.00 0.00 0.01 -0.01 0.12 -0.08 0.02 -0.08 0.06 14 1 0.01 -0.04 0.01 0.09 -0.42 0.34 -0.06 0.36 -0.27 15 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 -0.08 0.24 -0.18 16 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 -0.02 -0.08 -0.06 17 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 0.06 0.36 0.27 18 1 0.01 0.05 0.03 0.07 0.23 0.17 0.08 0.24 0.18 19 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 0.03 0.00 23 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 43 44 45 A A A Frequencies -- 1403.4385 1453.8211 1464.5496 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1956 1.6844 IR Inten -- 2.7746 81.0478 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 2 6 0.04 0.04 0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 3 6 -0.04 0.04 -0.09 -0.02 -0.05 -0.08 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 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 0.01 -0.01 6 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 0.01 0.01 7 6 0.00 0.00 0.00 -0.07 0.21 -0.01 -0.04 0.03 -0.03 8 1 0.01 0.00 -0.01 0.39 -0.15 0.17 0.10 -0.14 0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 0.04 0.03 0.03 10 1 -0.01 0.00 0.01 0.39 0.15 0.17 -0.10 -0.14 -0.05 11 1 0.21 0.05 0.30 0.04 -0.03 0.27 0.01 0.00 0.00 12 1 -0.21 0.05 -0.30 0.04 0.03 0.27 -0.01 0.00 0.00 13 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 14 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 -0.02 0.05 0.00 15 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 0.02 0.02 0.01 16 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 17 1 0.01 0.24 0.16 0.07 0.20 0.11 0.02 0.05 0.00 18 1 0.07 0.16 0.11 0.02 0.24 0.17 -0.02 0.02 -0.01 19 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 -0.03 20 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 0.03 21 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.12 0.00 22 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 -0.64 0.00 23 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 -0.70 0.00 46 47 48 A A A Frequencies -- 1482.8109 1521.1460 1540.2823 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8110 IR Inten -- 17.0285 1.3329 6.2112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 0.02 -0.06 0.02 2 6 0.09 0.00 0.12 -0.01 0.01 -0.01 -0.02 0.02 -0.02 3 6 0.09 0.00 0.12 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 0.02 0.06 0.02 5 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 -0.03 0.05 -0.02 6 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 -0.03 -0.05 -0.02 7 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 8 1 0.11 -0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 -0.05 9 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 10 1 0.11 0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 -0.05 11 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 -0.02 0.03 12 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 0.02 0.03 13 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 0.01 0.04 0.05 14 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 0.23 -0.26 -0.34 15 1 -0.06 0.05 -0.10 0.36 0.25 0.21 -0.35 -0.26 -0.18 16 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 0.01 -0.04 0.05 17 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 0.23 0.26 -0.34 18 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 -0.35 0.26 -0.18 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.08 23 1 0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 0.02 49 50 51 A A A Frequencies -- 1559.5845 1583.0484 1601.7095 Red. masses -- 2.9908 1.0960 3.6474 Frc consts -- 4.2861 1.6183 5.5132 IR Inten -- 8.0777 7.1245 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 0.16 2 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 3 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 4 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 5 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 6 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 7 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 9 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 11 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 12 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 13 6 0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 14 1 0.14 -0.07 -0.37 0.03 -0.04 -0.03 0.04 -0.01 -0.23 15 1 -0.28 -0.09 -0.22 -0.04 -0.03 -0.03 -0.11 -0.07 -0.09 16 6 0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 17 1 0.14 0.07 -0.37 0.03 0.04 -0.03 -0.04 -0.01 0.23 18 1 -0.28 0.08 -0.22 -0.04 0.03 -0.03 0.11 -0.06 0.09 19 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 23 1 0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4183 3020.9053 3036.3414 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5766 106.6478 72.4733 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 14 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 15 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 16 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 17 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 18 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 55 56 57 A A A Frequencies -- 3061.2102 3069.1171 3087.3854 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5183 7.6582 35.9197 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 14 1 -0.06 -0.02 -0.02 0.62 0.25 0.18 0.60 0.24 0.18 15 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 16 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 17 1 -0.06 0.02 -0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 18 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 23 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 58 59 60 A A A Frequencies -- 3153.4892 3159.2503 3171.8836 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9203 5.7971 49.5595 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 5 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 6 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 12 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 18 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 -- 3185.8078 3290.9040 3307.6427 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0986 IR Inten -- 30.7687 0.0858 1.5881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 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 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 8 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 9 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 10 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 11 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 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 -- 944.859571782.024381902.35629 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00002 Z -0.01599 -0.00002 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 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.5 (Joules/Mol) 121.69920 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.44 194.44 248.99 287.89 (Kelvin) 351.43 400.51 531.86 730.65 776.19 853.07 856.99 1017.78 1072.97 1126.41 1168.28 1201.27 1208.83 1231.08 1260.11 1330.58 1364.93 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.44 1738.22 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.40 4368.61 4404.39 4415.77 4442.05 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.559 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.048 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 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 0.429300D-73 -73.367240 -168.934312 Total V=0 0.689905D+16 15.838789 36.470160 Vib (Bot) 0.908967D-87 -87.041452 -200.420349 Vib (Bot) 1 0.208358D+01 0.318810 0.734086 Vib (Bot) 2 0.165571D+01 0.218985 0.504232 Vib (Bot) 3 0.150657D+01 0.177989 0.409835 Vib (Bot) 4 0.116331D+01 0.065697 0.151274 Vib (Bot) 5 0.996474D+00 -0.001534 -0.003532 Vib (Bot) 6 0.801192D+00 -0.096263 -0.221655 Vib (Bot) 7 0.691259D+00 -0.160359 -0.369241 Vib (Bot) 8 0.492616D+00 -0.307491 -0.708024 Vib (Bot) 9 0.321387D+00 -0.492972 -1.135111 Vib (Bot) 10 0.293826D+00 -0.531909 -1.224766 Vib (Bot) 11 0.253673D+00 -0.595726 -1.371709 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379077 Vib (V=0) 0.146075D+03 2.164577 4.984122 Vib (V=0) 1 0.264273D+01 0.422053 0.971813 Vib (V=0) 2 0.222956D+01 0.348220 0.801805 Vib (V=0) 3 0.208737D+01 0.319600 0.735906 Vib (V=0) 4 0.176622D+01 0.247044 0.568839 Vib (V=0) 5 0.161488D+01 0.208141 0.479262 Vib (V=0) 6 0.144441D+01 0.159690 0.367700 Vib (V=0) 7 0.135313D+01 0.131341 0.302424 Vib (V=0) 8 0.120191D+01 0.079870 0.183908 Vib (V=0) 9 0.109438D+01 0.039169 0.090189 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640668D+06 5.806633 13.370266 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003059 0.000000269 -0.000000587 2 6 0.000003572 0.000000191 0.000000390 3 6 -0.000002304 -0.000003980 -0.000001345 4 6 0.000003192 0.000001618 0.000004389 5 1 0.000000630 0.000000308 -0.000000389 6 1 0.000000856 -0.000000115 -0.000000768 7 6 -0.000007257 -0.000002934 0.000000493 8 1 -0.000000612 -0.000000561 -0.000000503 9 6 0.000001238 0.000002143 -0.000001499 10 1 -0.000001200 -0.000000448 0.000000856 11 1 0.000001046 -0.000000270 -0.000001749 12 1 -0.000001116 -0.000000107 -0.000001396 13 6 0.000000026 0.000001095 -0.000000586 14 1 0.000000591 0.000000995 0.000001951 15 1 -0.000000938 0.000000539 0.000000020 16 6 -0.000000384 -0.000000019 0.000003460 17 1 -0.000000213 -0.000001144 -0.000001898 18 1 0.000001045 -0.000000344 0.000001164 19 8 0.000001239 0.000002285 0.000001639 20 8 0.000002494 -0.000001401 -0.000000893 21 6 0.000001951 0.000000971 -0.000000660 22 1 -0.000000400 0.000000501 -0.000000195 23 1 -0.000000397 0.000000404 -0.000001892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007257 RMS 0.000001769 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004189 RMS 0.000000758 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 --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32286 Eigenvalues --- 0.32448 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56541 0.56535 -0.16959 0.16958 0.14496 D67 D56 D54 R13 D3 1 -0.14494 -0.11839 0.11837 -0.11436 -0.11054 Angle between quadratic step and forces= 74.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007404 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37571 0.00000 0.00000 0.00018 0.00018 4.37589 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R8 4.37604 0.00000 0.00000 -0.00014 -0.00014 4.37590 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R15 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R18 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44105 0.00000 0.00000 0.00011 0.00011 4.44116 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44139 0.00000 0.00000 -0.00023 -0.00023 4.44116 R24 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R26 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.06741 0.00000 0.00000 0.00001 0.00001 2.06741 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A5 2.08083 0.00000 0.00000 -0.00001 -0.00001 2.08081 A6 2.09874 0.00000 0.00000 0.00003 0.00003 2.09878 A7 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A8 1.63583 0.00000 0.00000 -0.00005 -0.00005 1.63579 A9 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A10 1.72734 0.00000 0.00000 0.00000 0.00000 1.72733 A11 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A12 2.09880 0.00000 0.00000 -0.00002 -0.00002 2.09878 A13 1.73931 0.00000 0.00000 -0.00007 -0.00007 1.73924 A14 1.63568 0.00000 0.00000 0.00010 0.00010 1.63578 A15 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A16 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A20 1.86431 0.00000 0.00000 -0.00002 -0.00002 1.86430 A21 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A22 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A23 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A25 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A26 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A27 1.86555 0.00000 0.00000 0.00002 0.00002 1.86557 A28 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A29 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A30 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A31 1.91097 0.00000 0.00000 0.00003 0.00003 1.91100 A32 1.87950 0.00000 0.00000 -0.00003 -0.00003 1.87947 A33 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A34 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A35 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A36 1.90729 0.00000 0.00000 0.00000 0.00000 1.90728 A37 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15568 A38 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A39 1.91103 0.00000 0.00000 -0.00003 -0.00003 1.91100 A40 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A41 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A42 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A43 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A44 2.15563 0.00000 0.00000 0.00005 0.00005 2.15568 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A52 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05550 0.00000 0.00000 0.00003 0.00003 1.05553 A54 1.82382 0.00000 0.00000 0.00017 0.00017 1.82398 A55 1.82394 0.00000 0.00000 0.00004 0.00004 1.82398 D1 -1.13887 0.00000 0.00000 0.00003 0.00003 -1.13883 D2 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D3 0.60097 0.00000 0.00000 -0.00004 -0.00004 0.60093 D4 1.75993 0.00000 0.00000 -0.00001 -0.00001 1.75993 D5 -0.09754 0.00000 0.00000 0.00001 0.00001 -0.09754 D6 -2.78341 0.00000 0.00000 -0.00008 -0.00008 -2.78350 D7 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.90009 0.00000 0.00000 -0.00007 -0.00007 2.90002 D9 -2.90005 0.00000 0.00000 0.00003 0.00003 -2.90002 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -1.25620 0.00000 0.00000 -0.00001 -0.00001 -1.25621 D12 0.98653 0.00000 0.00000 -0.00001 -0.00001 0.98652 D13 3.02081 0.00000 0.00000 0.00000 0.00000 3.02080 D14 0.87107 0.00000 0.00000 -0.00004 -0.00004 0.87103 D15 3.11380 0.00000 0.00000 -0.00004 -0.00004 3.11376 D16 -1.13511 0.00000 0.00000 -0.00003 -0.00003 -1.13514 D17 2.90774 0.00000 0.00000 -0.00003 -0.00003 2.90771 D18 -1.13271 0.00000 0.00000 -0.00003 -0.00003 -1.13274 D19 0.90156 0.00000 0.00000 -0.00002 -0.00002 0.90154 D20 -0.56937 0.00000 0.00000 0.00016 0.00016 -0.56921 D21 -2.75021 0.00000 0.00000 0.00017 0.00017 -2.75004 D22 1.53579 0.00000 0.00000 0.00018 0.00018 1.53597 D23 1.22210 0.00000 0.00000 0.00009 0.00009 1.22219 D24 -0.95874 0.00000 0.00000 0.00010 0.00010 -0.95864 D25 -2.95592 0.00000 0.00000 0.00010 0.00010 -2.95582 D26 3.01192 0.00000 0.00000 0.00008 0.00008 3.01200 D27 0.83108 0.00000 0.00000 0.00009 0.00009 0.83118 D28 -1.16610 0.00000 0.00000 0.00010 0.00010 -1.16600 D29 1.13876 0.00000 0.00000 0.00008 0.00008 1.13883 D30 -1.76006 0.00000 0.00000 0.00013 0.00013 -1.75993 D31 2.99631 0.00000 0.00000 -0.00002 -0.00002 2.99630 D32 0.09749 0.00000 0.00000 0.00004 0.00004 0.09753 D33 -0.60089 0.00000 0.00000 -0.00004 -0.00004 -0.60092 D34 2.78348 0.00000 0.00000 0.00002 0.00002 2.78350 D35 -0.98647 0.00000 0.00000 -0.00004 -0.00004 -0.98652 D36 1.25627 0.00000 0.00000 -0.00005 -0.00005 1.25622 D37 -3.02074 0.00000 0.00000 -0.00007 -0.00007 -3.02080 D38 -3.11374 0.00000 0.00000 -0.00002 -0.00002 -3.11376 D39 -0.87099 0.00000 0.00000 -0.00003 -0.00003 -0.87102 D40 1.13519 0.00000 0.00000 -0.00004 -0.00004 1.13514 D41 1.13278 0.00000 0.00000 -0.00004 -0.00004 1.13274 D42 -2.90766 0.00000 0.00000 -0.00005 -0.00005 -2.90771 D43 -0.90148 0.00000 0.00000 -0.00007 -0.00007 -0.90154 D44 2.74985 0.00000 0.00000 0.00018 0.00018 2.75003 D45 -1.53616 0.00000 0.00000 0.00018 0.00018 -1.53598 D46 0.56905 0.00000 0.00000 0.00016 0.00016 0.56921 D47 0.95851 0.00000 0.00000 0.00013 0.00013 0.95864 D48 2.95569 0.00000 0.00000 0.00013 0.00013 2.95582 D49 -1.22229 0.00000 0.00000 0.00010 0.00010 -1.22219 D50 -0.83133 0.00000 0.00000 0.00016 0.00016 -0.83118 D51 1.16584 0.00000 0.00000 0.00016 0.00016 1.16600 D52 -3.01214 0.00000 0.00000 0.00013 0.00013 -3.01200 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 -1.76582 0.00000 0.00000 0.00004 0.00004 -1.76578 D55 2.00970 0.00000 0.00000 0.00005 0.00005 2.00976 D56 1.76584 0.00000 0.00000 -0.00006 -0.00006 1.76578 D57 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D58 -2.50762 0.00000 0.00000 -0.00002 -0.00002 -2.50764 D59 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D60 2.50767 0.00000 0.00000 -0.00002 -0.00002 2.50765 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.91008 0.00000 0.00000 0.00007 0.00007 -1.91001 D63 2.69569 0.00000 0.00000 0.00011 0.00011 2.69580 D64 0.09885 0.00000 0.00000 0.00008 0.00008 0.09893 D65 1.91005 0.00000 0.00000 -0.00005 -0.00005 1.91001 D66 -0.09885 0.00000 0.00000 -0.00008 -0.00008 -0.09892 D67 -2.69574 0.00000 0.00000 -0.00006 -0.00006 -2.69580 D68 -1.77145 0.00000 0.00000 0.00020 0.00020 -1.77124 D69 2.49201 0.00000 0.00000 0.00023 0.00023 2.49223 D70 0.42008 0.00000 0.00000 0.00023 0.00023 0.42031 D71 0.00021 0.00000 0.00000 -0.00020 -0.00020 0.00000 D72 2.16024 0.00000 0.00000 -0.00024 -0.00024 2.15999 D73 -2.08894 0.00000 0.00000 -0.00024 -0.00024 -2.08918 D74 -2.15975 0.00000 0.00000 -0.00024 -0.00024 -2.15999 D75 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D76 2.03429 0.00000 0.00000 -0.00027 -0.00027 2.03402 D77 2.08943 0.00000 0.00000 -0.00024 -0.00024 2.08919 D78 -2.03373 0.00000 0.00000 -0.00028 -0.00028 -2.03401 D79 0.00028 0.00000 0.00000 -0.00027 -0.00027 0.00000 D80 -0.45430 0.00000 0.00000 -0.00013 -0.00013 -0.45443 D81 1.26794 0.00000 0.00000 -0.00017 -0.00017 1.26777 D82 1.77113 0.00000 0.00000 0.00011 0.00011 1.77124 D83 -0.42045 0.00000 0.00000 0.00013 0.00013 -0.42032 D84 -2.49236 0.00000 0.00000 0.00012 0.00012 -2.49224 D85 0.45445 0.00000 0.00000 -0.00002 -0.00002 0.45443 D86 -1.26757 0.00000 0.00000 -0.00019 -0.00019 -1.26777 D87 0.15827 0.00000 0.00000 0.00012 0.00012 0.15839 D88 2.24079 0.00000 0.00000 0.00013 0.00013 2.24092 D89 -1.92733 0.00000 0.00000 0.00013 0.00013 -1.92720 D90 -0.15826 0.00000 0.00000 -0.00013 -0.00013 -0.15839 D91 -2.24079 0.00000 0.00000 -0.00013 -0.00013 -2.24092 D92 1.92733 0.00000 0.00000 -0.00013 -0.00013 1.92720 D93 0.48235 0.00000 0.00000 -0.00003 -0.00003 0.48232 D94 1.57643 0.00000 0.00000 0.00003 0.00003 1.57646 D95 -1.57644 0.00000 0.00000 -0.00002 -0.00002 -1.57646 D96 -0.48235 0.00000 0.00000 0.00004 0.00004 -0.48232 D97 2.59455 0.00000 0.00000 -0.00003 -0.00003 2.59452 D98 -2.59456 0.00000 0.00000 0.00004 0.00004 -2.59452 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.708025D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3155 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3157 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,23) 2.3501 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,23) 2.3503 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4536 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2862 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9719 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2226 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.249 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.65 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7263 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5325 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9692 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2218 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2523 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6553 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7177 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5328 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4543 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7792 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2856 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4755 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8173 -DE/DX = 0.0 ! ! A21 A(2,7,20) 106.8861 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1114 -DE/DX = 0.0 ! ! A23 A(8,7,20) 114.2776 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.9929 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8154 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4735 -DE/DX = 0.0 ! ! A27 A(3,9,19) 106.8882 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.113 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.9922 -DE/DX = 0.0 ! ! A30 A(10,9,19) 114.2781 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4906 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6872 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7301 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6689 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6653 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2794 -DE/DX = 0.0 ! ! A37 A(13,14,23) 123.5189 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.731 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4937 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6838 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6644 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.279 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6694 -DE/DX = 0.0 ! ! A44 A(16,17,23) 123.5086 -DE/DX = 0.0 ! ! A45 A(9,19,21) 106.8827 -DE/DX = 0.0 ! ! A46 A(7,20,21) 106.8824 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3905 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7872 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8871 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7873 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.887 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0602 -DE/DX = 0.0 ! ! A53 A(14,23,17) 60.4759 -DE/DX = 0.0 ! ! A54 A(14,23,21) 104.497 -DE/DX = 0.0 ! ! A55 A(17,23,21) 104.5041 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2523 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.678 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.433 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8368 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5889 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4779 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1631 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1607 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0016 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.975 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5242 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.0795 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9084 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4075 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.0372 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.6014 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.8995 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 51.6558 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6228 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5756 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.9943 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0212 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9316 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3617 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5702 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6174 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8127 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2459 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8441 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6759 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.586 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4283 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4817 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5208 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.979 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.0754 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.404 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9042 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 65.0415 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9038 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.5965 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -51.6508 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5549 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.0153 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.604 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9187 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3485 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0321 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6319 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.7979 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5828 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.001 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1739 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 115.1476 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1753 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0025 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -143.6761 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -115.1485 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 143.6787 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0001 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -109.4395 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 154.4516 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 5.6635 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 109.4379 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -5.6636 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -154.4544 -DE/DX = 0.0 ! ! D68 D(3,13,14,23) -101.4965 -DE/DX = 0.0 ! ! D69 D(15,13,14,23) 142.7815 -DE/DX = 0.0 ! ! D70 D(16,13,14,23) 24.069 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0119 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7724 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.6875 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7443 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0161 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5562 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.7154 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5242 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0159 -DE/DX = 0.0 ! ! D80 D(13,14,23,17) -26.0292 -DE/DX = 0.0 ! ! D81 D(13,14,23,21) 72.6475 -DE/DX = 0.0 ! ! D82 D(2,16,17,23) 101.4783 -DE/DX = 0.0 ! ! D83 D(13,16,17,23) -24.0901 -DE/DX = 0.0 ! ! D84 D(18,16,17,23) -142.8018 -DE/DX = 0.0 ! ! D85 D(16,17,23,14) 26.0381 -DE/DX = 0.0 ! ! D86 D(16,17,23,21) -72.6266 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 9.0679 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) 128.3878 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) -110.428 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -9.0679 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) -128.3876 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) 110.4281 -DE/DX = 0.0 ! ! D93 D(19,21,23,14) 27.6364 -DE/DX = 0.0 ! ! D94 D(19,21,23,17) 90.3227 -DE/DX = 0.0 ! ! D95 D(20,21,23,14) -90.3231 -DE/DX = 0.0 ! ! D96 D(20,21,23,17) -27.6369 -DE/DX = 0.0 ! ! D97 D(22,21,23,14) 148.6566 -DE/DX = 0.0 ! ! D98 D(22,21,23,17) -148.6572 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RB3LYP|6-31G(d)|C9H12O2|CYP15|22-J an-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-1.9639788305,-0.187612125,0.045 4157568|C,-1.0218306032,-0.8492227164,0.8182639032|C,-1.0211160682,1.8 798325473,0.8208028417|C,-1.9636140821,1.2201417756,0.0467339796|H,-2. 5297090765,-0.7272695096,-0.7116273738|H,-2.5290850914,1.7615097429,-0 .7092802401|C,0.8942125088,-0.1789085349,-0.2957960699|H,0.6140899231, -0.828066699,-1.1085913129|C,0.8946687105,1.210311185,-0.2945338368|H, 0.6149435128,1.8611546463,-1.1061183145|H,-0.9185718773,2.9600629421,0 .7277347257|H,-0.9198462491,-1.9293333674,0.7232183885|C,-0.5743968118 ,1.2930519261,2.1443275322|H,0.4087290725,1.6969129898,2.4099959565|H, -1.2635315009,1.6554308889,2.9197796149|C,-0.5749635417,-0.2651243519, 2.142927102|H,0.4078010086,-0.6701634629,2.4081472342|H,-1.2645798518, -0.6283871391,2.9175384213|O,1.9781556903,1.6625785734,0.4549161313|O, 1.977396577,-0.6332658751,0.4528286778|C,2.5861034434,0.5139195462,1.0 380176435|H,3.6628591957,0.5137588881,0.8230843144|H,2.4185591618,0.51 29856597,2.1238359245||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4886 69|RMSD=3.788e-009|RMSF=1.769e-006|ZeroPoint=0.19394|Thermal=0.2032601 |Dipole=0.1111225,0.0000468,-0.102324|DipoleDeriv=-0.234136,-0.0747924 ,0.1494759,0.0496728,-0.0185385,0.0026643,0.1073289,0.2355853,-0.04499 84,0.0975819,0.0808818,-0.0371357,-0.0100528,0.1299723,0.0108101,-0.08 95156,-0.1466071,0.1430459,0.0974586,-0.0807862,-0.0372377,0.0103142,0 .1297646,-0.0108325,-0.089351,0.1466188,0.1432592,-0.2339694,0.0746261 ,0.1495974,-0.0497964,-0.018049,-0.0026816,0.1071128,-0.235559,-0.0454 37,0.0303575,-0.0306968,-0.0776911,-0.0581336,0.0073058,-0.0578485,-0. 1394435,-0.0861708,-0.0319265,0.0303935,0.0308422,-0.0776058,0.0583864 ,0.0069892,0.0579622,-0.1392927,0.0863133,-0.031648,0.793554,-0.251935 9,0.0904243,-0.5456514,0.1429838,0.0120127,0.4953654,0.083238,0.100655 6,-0.0512482,0.0228954,-0.0004856,0.0118011,0.0722126,-0.0315355,0.005 537,-0.0677952,0.0035345,0.7941522,0.2513626,0.0908897,0.5442735,0.142 6315,-0.0119852,0.4963204,-0.0834766,0.1004469,-0.0512794,-0.0228191,- 0.0005022,-0.0117045,0.0720628,0.0316488,0.005578,0.0679146,0.0037263, 0.0528286,0.0264968,-0.0130204,0.0003786,-0.1443487,0.0196244,-0.00060 26,-0.0044074,0.0102396,0.0528311,-0.0265718,-0.0130717,-0.0004753,-0. 1442969,-0.0198982,-0.0006058,0.0041241,0.0102048,0.1512532,0.0681371, 0.0080742,-0.0082808,-0.0196311,0.0218483,-0.0353883,0.0252719,0.07519 32,-0.0827447,-0.0861312,-0.1036591,-0.0424795,-0.0026119,-0.0043882,- 0.0326195,-0.0102569,0.0214812,-0.0266559,0.0516788,0.0928798,0.024832 9,0.0284149,-0.014926,0.0969862,-0.1045099,-0.1274463,0.151259,-0.0682 791,0.0079666,0.0082425,-0.0195071,-0.0220395,-0.0353265,-0.0254339,0. 0750926,-0.0826494,0.0863764,-0.1035182,0.0425953,-0.002731,0.0044467, -0.0325645,0.0102584,0.0214754,-0.026773,-0.0518266,0.0928202,-0.02497 78,0.0282549,0.015118,0.0970012,0.1047074,-0.1271722,-1.1249082,-0.197 9571,-0.206413,-0.0842072,-0.5139011,0.1379955,-0.6106284,-0.0215693,- 0.3967606,-1.1245771,0.1987201,-0.2061734,0.0857257,-0.5138685,-0.1380 792,-0.6103826,0.0217596,-0.3969867,1.0964258,-0.0002766,0.1213738,-0. 0006463,0.5784569,-0.0001216,0.4573521,-0.0002549,0.690401,-0.2967156, 0.0001088,0.0072599,0.0000948,0.0560384,0.0000423,0.0329261,0.0000358, 0.0056463,-0.0124383,-0.0000536,0.0657521,0.0000878,0.0023962,0.000162 6,-0.0857871,0.000214,-0.2020269|Polar=121.5797071,-0.0132352,96.57693 5,5.1996214,0.0095077,85.697285|PG=C01 [X(C9H12O2)]|NImag=1||0.4128124 1,-0.01190896,0.65388656,0.28956204,0.04489319,0.45295425,-0.17971169, 0.04705323,-0.12171778,0.27383291,0.10707152,-0.17051645,0.07596071,-0 .14218833,0.66554749,-0.14334347,0.06442864,-0.18329538,0.22255950,-0. 00602020,0.44672871,0.01732141,-0.07143498,0.02108854,-0.05356903,0.00 664967,-0.00445782,0.27400996,-0.02001665,-0.03642123,-0.01753320,-0.0 0661453,-0.00526166,-0.00458346,0.14197252,0.66536701,0.00386767,-0.01 857049,0.00958804,-0.00446964,0.00458594,-0.00507267,0.22283508,0.0062 9977,0.44672949,-0.07692055,0.01746590,-0.03526685,0.01737144,0.019981 33,0.00391622,-0.17979422,-0.10679912,-0.14356764,0.41282709,-0.017517 50,-0.31047915,-0.03254059,0.07137105,-0.03653706,0.01848139,-0.046824 30,-0.17017662,-0.06432313,0.01148306,0.65404542,-0.03528223,0.0321662 6,-0.10136490,0.02123274,0.01743631,0.00965372,-0.12184447,-0.07586868 ,-0.18355003,0.28955778,-0.04466837,0.45277071,-0.12021734,-0.06379521 ,-0.11022248,-0.00333209,-0.01238684,-0.01709570,0.00586345,0.00081572 ,-0.00290040,0.00258681,-0.00200531,0.00157193,0.11986660,-0.06674412, -0.12549433,-0.09758925,0.00762593,0.01070029,0.01379306,0.00193327,-0 .00566282,0.00144988,-0.01860087,-0.01140915,-0.02361048,0.07417252,0. 13103042,-0.11260960,-0.10120391,-0.17902168,-0.00958876,-0.00959161,- 0.00977564,-0.00297806,-0.00022604,0.00319399,0.00047968,0.00445971,0. 00193620,0.12432656,0.10460164,0.18576856,0.00259774,0.00199433,0.0015 8798,0.00586216,-0.00081602,-0.00290258,-0.00333148,0.01242583,-0.0170 7884,-0.12015645,0.06400297,-0.11005340,-0.00188115,0.00009806,0.00204 641,0.11979693,0.01859318,-0.01145514,0.02358411,-0.00193341,-0.005659 42,-0.00146498,-0.00760137,0.01070544,-0.01374600,0.06695570,-0.125935 71,0.09774415,-0.00010029,0.00127224,-0.00046334,-0.07440276,0.1315004 3,0.00051211,-0.00448448,0.00197186,-0.00298181,0.00021087,0.00319165, -0.00959754,0.00963479,-0.00978370,-0.11243290,0.10135944,-0.17864456, 0.00204651,0.00046577,-0.00058007,0.12413458,-0.10476585,0.18537096,-0 .03275536,0.03209250,-0.01220266,0.05388345,0.00710580,-0.00760059,0.0 2560122,0.00547910,0.00159443,-0.00744652,-0.02865385,-0.00960309,-0.0 0145613,0.00044157,0.00151466,-0.00120440,-0.00047275,0.00079486,0.279 00816,-0.02497861,0.04202577,-0.02127789,0.07079718,-0.01099094,-0.009 63580,0.06363255,-0.00391029,-0.00595934,-0.01831457,-0.04379506,-0.01 887369,-0.00261829,0.00020329,0.00197852,-0.00269155,-0.00020414,0.001 81138,-0.01618586,0.67710948,0.01133514,-0.01625812,0.00608917,-0.0358 3877,-0.00686491,-0.00456246,-0.01785983,-0.00382913,0.00012005,0.0040 8222,0.01696928,0.00850255,0.00074314,-0.00035053,-0.00097000,0.000958 46,-0.00001683,-0.00059575,0.23718638,0.19418400,0.43876726,0.00271943 ,-0.00626756,0.00525284,-0.01381154,0.00235276,0.00701233,-0.00627987, 0.00046084,0.00027230,0.00208322,0.00515754,0.00098794,0.00006022,-0.0 0006466,-0.00046294,0.00022598,0.00012720,-0.00015440,-0.04300548,-0.0 2832160,-0.06778851,0.06757208,0.00192487,-0.00178201,0.00145274,-0.00 488161,0.00197377,0.00269510,-0.00239228,-0.00061057,0.00011690,0.0003 9457,0.00215813,0.00059106,0.00012356,0.00010955,-0.00016390,0.0001830 6,-0.00002549,-0.00007188,-0.04343268,-0.17064008,-0.15452069,0.048817 30,0.17154929,-0.00402061,0.00509095,-0.00095491,0.01011629,-0.0009051 6,-0.00423486,0.00514482,0.00053038,0.00005613,-0.00134950,-0.00527040 ,-0.00145124,0.00002592,0.00011414,0.00015694,-0.00025679,0.00001771,0 .00013559,-0.08348045,-0.16141874,-0.21347890,0.08026102,0.15514838,0. 22296269,-0.00741685,0.02864250,-0.00953524,0.02555240,-0.00550108,0.0 0158863,0.05381717,-0.00713068,-0.00760368,-0.03274776,-0.03201864,-0. 01224586,-0.00120261,0.00047162,0.00079465,-0.00145411,-0.00044355,0.0 0151203,-0.05384574,-0.05637576,-0.00341791,0.00393035,-0.00950900,0.0 0223139,0.27903527,0.01829086,-0.04382739,0.01878403,-0.06363058,-0.00 389062,0.00595394,-0.07075896,-0.01097322,0.00962512,0.02499668,0.0419 6216,0.02134986,0.00269094,-0.00020242,-0.00181155,0.00261729,0.000205 35,-0.00197683,0.05621155,-0.32941348,-0.02266507,-0.00854180,-0.00773 775,0.00987888,0.01600119,0.67780793,0.00410601,-0.01706258,0.00850450 ,-0.01797075,0.00383197,0.00013820,-0.03594793,0.00687296,-0.00452855, 0.01138456,0.01631141,0.00615466,0.00096315,0.00001711,-0.00059887,0.0 0074777,0.00035224,-0.00097245,-0.00329963,0.02222225,-0.08797076,0.00 084775,-0.01993629,0.00651970,0.23708610,-0.19389532,0.43805032,0.0020 8016,-0.00515938,0.00097766,-0.00627935,-0.00045794,0.00027154,-0.0138 0773,-0.00235528,0.00700322,0.00272153,0.00625549,0.00526275,0.0002258 7,-0.00012704,-0.00015463,0.00006011,0.00006562,-0.00046255,0.00394289 ,0.00853131,0.00087682,-0.00123020,-0.00055250,0.00108608,-0.04296208, 0.02836798,-0.06764012,0.06750906,-0.00039228,0.00215307,-0.00058495,0 .00238673,-0.00061041,-0.00011823,0.00487297,0.00197545,-0.00268731,-0 .00191991,-0.00177328,-0.00145780,-0.00018278,-0.00002540,0.00007169,- 0.00012356,0.00010941,0.00016410,0.00949714,-0.00776620,0.01990870,0.0 0055135,0.00014625,-0.00092623,0.04350762,-0.17127234,0.15464188,-0.04 890111,0.17218661,-0.00134700,0.00527721,-0.00144220,0.00514912,-0.000 53451,0.00005476,0.01012302,0.00090958,-0.00423590,-0.00402608,-0.0050 8931,-0.00096694,-0.00025717,-0.00001787,0.00013569,0.00002559,-0.0001 1423,0.00015700,0.00224204,-0.00990570,0.00653785,0.00108772,0.0009272 6,-0.00079157,-0.08330080,0.16154986,-0.21289100,0.08007704,-0.1552941 8,0.22238246,-0.00051761,0.00063723,-0.00777650,0.00028993,0.00154183, -0.00070719,-0.04310757,-0.02432444,-0.00932453,0.00180522,-0.02629863 ,0.00252080,0.00033311,-0.00161793,-0.00018060,-0.00203339,0.00094131, 0.00317780,-0.00136661,-0.00183003,0.00122806,0.00011907,0.00022274,-0 .00015322,-0.00081809,0.00763245,0.00070315,0.00065006,-0.00021494,-0. 00006261,0.04074552,-0.00304660,0.00054618,-0.00083866,0.00001191,0.00 047111,0.00032691,-0.03241009,-0.32798161,0.02699923,0.00149209,-0.011 06266,0.00301087,0.00000957,-0.00063981,0.00017791,0.00054497,0.000882 57,-0.00105631,-0.00026855,0.00009406,-0.00041393,0.00003942,-0.000055 31,0.00001848,-0.00082849,-0.00152310,0.00027849,0.00032064,0.00003652 ,-0.00062952,0.03361865,0.34657637,-0.00452063,-0.00237641,0.00245774, -0.00120012,-0.00139962,-0.00078168,-0.00907510,0.02558583,-0.05041547 ,0.00013453,-0.01746670,0.00360141,-0.00021036,-0.00074307,0.00021801, 0.00254467,-0.00021944,-0.00130883,0.00095677,0.00183848,-0.00115433,- 0.00013618,-0.00018749,0.00017333,0.00068601,-0.00570679,-0.00079190,- 0.00025798,-0.00001624,0.00005384,0.01041380,-0.02885289,0.05152831,0. 00181734,0.02628871,0.00256731,-0.04307426,0.02419485,-0.00929320,0.00 029026,-0.00154046,-0.00070953,-0.00051675,-0.00062342,-0.00777763,-0. 00203427,-0.00094584,0.00317661,0.00033379,0.00161769,-0.00017757,-0.0 0082563,-0.00763859,0.00069163,0.00065047,0.00021459,-0.00006225,-0.00 136609,0.00183015,0.00123202,0.00011908,-0.00022259,-0.00015379,-0.000 24973,0.00019071,0.00032396,0.04071137,-0.00149970,-0.01110107,-0.0030 3933,0.03228013,-0.32791456,-0.02750256,-0.00000936,0.00046992,-0.0003 2402,0.00305555,0.00053854,0.00083901,-0.00054822,0.00088091,0.0010587 1,-0.00000968,-0.00064169,-0.00017947,0.00082605,-0.00153114,-0.000279 70,-0.00032035,0.00003569,0.00062946,0.00026737,0.00009590,0.00041584, -0.00003923,-0.00005548,-0.00001886,-0.00019119,0.00000356,0.00014048, -0.03347886,0.34650509,0.00014249,0.01743861,0.00362825,-0.00902965,-0 .02608968,-0.05051469,-0.00120012,0.00140238,-0.00078033,-0.00451350,0 .00237608,0.00246354,0.00254374,0.00022212,-0.00130619,-0.00021001,0.0 0074170,0.00021913,0.00069346,0.00570759,-0.00078331,-0.00025871,0.000 01662,0.00005521,0.00095645,-0.00183762,-0.00115705,-0.00013623,0.0001 8714,0.00017372,0.00032351,-0.00014064,0.00001109,0.01036462,0.0293872 9,0.05163770,-0.00633786,0.00802819,-0.00044678,0.00667303,-0.00976632 ,0.00460158,-0.07035790,0.00934881,-0.03550295,-0.01193060,-0.00017046 ,-0.02633477,-0.00057690,0.00026056,0.00061432,0.00181504,-0.00318307, -0.00661353,-0.00254797,-0.00744731,0.00353916,0.00058921,0.00013281,- 0.00066038,-0.00514424,0.00796767,0.01280994,0.00004426,0.00011912,-0. 00045824,0.00223050,-0.00122779,0.00169763,0.00079589,-0.00056290,-0.0 0214358,0.57776005,0.00464317,-0.00502620,0.00199316,-0.00533259,-0.01 654972,-0.01511253,0.00316144,-0.10701666,0.03495543,0.00226126,0.0186 5457,-0.00977767,0.00006759,-0.00026443,0.00080105,-0.00400355,-0.0008 6950,-0.00047393,-0.00025198,0.00041067,0.00031574,-0.00025366,-0.0001 0100,0.00015589,0.00188708,0.00040689,-0.00240874,0.00028586,-0.000201 69,-0.00013255,0.00812547,-0.00864027,0.02881818,-0.00234420,0.0007197 3,0.00115074,0.02447521,0.46042370,0.00101488,0.00210230,0.00174011,0. 00050741,-0.02852748,0.00418844,-0.04768956,0.04214682,-0.16442648,-0. 00819291,0.00521765,-0.01846313,0.00073949,0.00035481,-0.00027766,-0.0 0098858,-0.00069252,0.00180194,0.00145832,0.00413178,-0.00108159,-0.00 060010,-0.00005235,0.00037371,0.01219741,-0.00445965,-0.01403576,0.000 00060,-0.00003055,0.00020078,0.00065199,-0.00145377,-0.00005664,-0.001 09062,-0.00158660,-0.00536266,-0.00741392,0.03848992,0.50065590,0.0001 6723,0.00058230,0.00039404,0.00030596,0.00061283,0.00011192,-0.0073236 3,-0.00284866,-0.00349242,-0.00035879,0.00224309,-0.00105725,-0.000027 93,-0.00008096,0.00002236,0.00017753,-0.00040155,-0.00064895,-0.000417 37,-0.00003663,-0.00047613,0.00006856,0.00000097,-0.00006180,-0.001855 55,-0.00021374,0.00087484,0.00011891,-0.00010792,-0.00011650,0.0004139 4,0.00026172,-0.00035300,-0.00011851,0.00007156,0.00024003,-0.26153267 ,-0.08496519,-0.05505825,0.28535271,0.00071369,-0.00115228,0.00016033, -0.00068412,-0.00326349,0.00190828,0.01138726,0.00636937,0.00006474,0. 00069803,0.00101416,0.00328322,0.00005909,0.00011394,-0.00011746,0.000 04489,0.00028912,0.00060504,-0.00046411,0.00048767,-0.00061526,0.00006 196,-0.00005377,0.00005158,-0.00063784,-0.00036423,-0.00066485,0.00003 082,-0.00003706,0.00006944,0.00002842,0.00036937,-0.00061390,-0.000522 57,-0.00056394,-0.00099538,-0.08411746,-0.08490305,-0.02153875,0.08865 735,0.09220057,0.00027960,0.00088413,0.00033127,0.00069739,-0.00083145 ,-0.00042353,-0.02812746,-0.01250677,-0.01059926,-0.00242394,0.0039194 2,-0.00370811,-0.00004277,-0.00007774,0.00007017,-0.00043034,-0.000901 95,-0.00158711,-0.00052616,-0.00049794,0.00010004,0.00009205,0.0000279 7,-0.00002788,-0.00333906,0.00003123,-0.00231404,0.00046234,-0.0000892 0,-0.00023569,0.00091935,0.00016637,0.00074299,-0.00017925,-0.00014946 ,-0.00008025,-0.05105554,-0.02205676,-0.06066264,0.05945867,0.02210600 ,0.06925741,0.00042737,0.00022998,0.00031067,-0.00051909,-0.00058589,- 0.00048418,0.00632430,-0.00408796,-0.00915785,0.00070345,0.00070952,-0 .00118273,0.00003946,-0.00001539,-0.00001561,-0.00044114,0.00010717,0. 00055687,-0.00010025,-0.00001760,-0.00027184,-0.00000546,-0.00000703,0 .00004672,-0.00105897,-0.00042793,-0.00058582,0.00008035,-0.00004413,0 .00001685,0.00036309,-0.00021609,0.00066641,0.00008908,-0.00003835,-0. 00003778,-0.15226269,0.05189769,0.11170176,-0.02116535,0.00923707,0.02 233748,0.16263227,-0.00109627,0.00091268,-0.00020849,0.00195832,-0.003 23644,0.00227519,-0.00607043,0.00510236,0.00903189,-0.00099349,-0.0013 8246,0.00038937,-0.00010130,0.00005203,-0.00003547,0.00032699,-0.00008 818,-0.00044513,-0.00027671,-0.00104841,0.00061191,0.00004289,0.000045 84,-0.00004452,-0.00081581,0.00101622,0.00186455,-0.00007722,0.0000379 1,0.00000692,0.00001530,0.00012179,-0.00066962,0.00029039,-0.00019555, -0.00159102,0.04962053,-0.07020451,-0.05556128,-0.00721499,0.00380778, 0.00847178,-0.05490874,0.08336787,0.00116829,-0.00264485,0.00111493,-0 .00199274,0.00031871,-0.00026589,0.01215227,-0.00733679,-0.02764905,0. 00220908,0.00447549,0.00127138,0.00013315,-0.00000544,-0.00015371,-0.0 0083636,0.00018494,0.00075561,0.00050257,0.00305082,-0.00095555,-0.000 22857,-0.00009560,0.00022078,-0.00026173,-0.00191623,-0.00378902,0.000 38182,-0.00020389,-0.00014342,-0.00017525,0.00043560,0.00061122,0.0002 0536,0.00005279,-0.00009749,0.11508308,-0.06014748,-0.16937267,-0.0042 0309,0.00297461,0.00640169,-0.12323203,0.05874828,0.18661225,-0.011930 15,0.00023490,-0.02632868,-0.07035353,-0.00929874,-0.03552948,0.006682 51,0.00975348,0.00462934,-0.00634491,-0.00802569,-0.00046270,0.0018175 9,0.00319417,-0.00660701,-0.00057707,-0.00026161,0.00061335,-0.0051527 9,-0.00798626,0.01280267,0.00004307,-0.00011869,-0.00045797,-0.0025419 5,0.00744292,0.00355069,0.00058931,-0.00013200,-0.00066064,0.00079764, 0.00056776,-0.00214618,0.00222607,0.00121809,0.00168271,-0.07949457,0. 00024639,-0.00472466,0.00359233,-0.02595933,-0.00022069,0.00033215,0.0 1876580,-0.00045577,0.57774295,-0.00223030,0.01864690,0.00986003,-0.00 308768,-0.10686700,-0.03482708,0.00531960,-0.01663938,0.01506938,-0.00 464433,-0.00501087,-0.00200418,0.00400413,-0.00087531,0.00047244,-0.00 006888,-0.00026208,-0.00080127,-0.00190596,0.00040026,0.00242704,-0.00 028610,-0.00020181,0.00013212,0.00025102,0.00041411,-0.00031451,0.0002 5429,-0.00010089,-0.00015630,0.00234662,0.00071716,-0.00113879,-0.0081 3043,-0.00858610,-0.02883535,-0.00030208,-0.16027676,-0.00543658,0.001 95029,-0.01130307,0.00079058,-0.00242677,-0.01572460,0.00084062,-0.024 53537,0.46058972,-0.00819928,-0.00514220,-0.01846214,-0.04770776,-0.04 201628,-0.16457740,0.00053788,0.02848714,0.00426736,0.00100330,-0.0021 1806,0.00173225,-0.00098014,0.00068832,0.00180288,0.00073873,-0.000355 07,-0.00027933,0.01219388,0.00447504,-0.01402115,0.00000071,0.00003008 ,0.00020061,0.00145487,-0.00412797,-0.00108783,-0.00059942,0.00005180, 0.00037329,-0.00108553,0.00159818,-0.00536130,0.00063711,0.00143787,-0 .00010584,-0.00471735,0.00528837,-0.07512646,0.00206184,-0.00663850,-0 .00067187,-0.00099566,-0.02082700,0.00118733,-0.00745043,-0.03855955,0 .50050485,-0.00035956,-0.00223825,-0.00106424,-0.00732168,0.00286166,- 0.00348223,0.00030659,-0.00061618,0.00011026,0.00016609,-0.00058465,0. 00039244,0.00017779,0.00040271,-0.00064828,-0.00002801,0.00008101,0.00 002264,-0.00185318,0.00021347,0.00087366,0.00011886,0.00010790,-0.0001 1617,-0.00041696,0.00003772,-0.00047541,0.00006850,-0.00000099,-0.0000 6186,-0.00011817,-0.00007244,0.00024071,0.00041349,-0.00026115,-0.0003 5310,0.00360925,-0.00196564,0.00206423,0.00198807,-0.00001032,0.000197 88,0.00076514,0.00001171,-0.00049106,-0.26138057,0.08518368,-0.0549454 6,0.28518796,-0.00069238,0.00102862,-0.00327422,-0.01132812,0.00635171 ,-0.00003674,0.00067984,-0.00326476,-0.00191451,-0.00071500,-0.0011493 1,-0.00016374,-0.00004432,0.00028838,-0.00060116,-0.00005892,0.0001135 9,0.00011758,0.00064466,-0.00036686,0.00066796,-0.00003175,-0.00003710 ,-0.00006903,0.00046568,0.00048560,0.00061611,-0.00006223,-0.00005356, -0.00005156,0.00052293,-0.00056648,0.00099511,-0.00003060,0.00036899,0 .00061342,0.02594674,-0.01133180,0.00662874,0.00000964,0.00186020,0.00 022437,0.00052689,-0.00403687,0.00048800,0.08433143,-0.08509971,0.0215 5798,-0.08889650,0.09240739,-0.00242663,-0.00391015,-0.00372193,-0.028 13766,0.01255884,-0.01058148,0.00069921,0.00082579,-0.00042562,0.00027 764,-0.00088688,0.00032918,-0.00043044,0.00090581,-0.00158621,-0.00004 284,0.00007786,0.00007056,-0.00333761,-0.00002593,-0.00230899,0.000461 99,0.00008911,-0.00023540,-0.00052543,0.00049956,0.00010120,0.00009205 ,-0.00002812,-0.00002813,-0.00017818,0.00014859,-0.00007816,0.00091902 ,-0.00016760,0.00074424,-0.00017450,-0.00080780,-0.00066010,0.00019804 ,-0.00022393,0.00125097,-0.00006589,-0.00057357,-0.00000747,-0.0509433 2,0.02207083,-0.06061667,0.05934388,-0.02213200,0.06920649,0.00070401, -0.00070658,-0.00118621,0.00633020,0.00410082,-0.00914728,-0.00051937, 0.00058418,-0.00048370,0.00042729,-0.00023205,0.00031005,-0.00044094,- 0.00010803,0.00055677,0.00003941,0.00001545,-0.00001543,-0.00105740,0. 00043018,-0.00058654,0.00008044,0.00004404,0.00001695,-0.00010032,0.00 001772,-0.00027201,-0.00000546,0.00000695,0.00004669,0.00008875,0.0000 3818,-0.00003638,0.00036289,0.00021473,0.00066706,0.00032088,0.0024152 8,-0.00097573,0.00076565,-0.00053021,-0.00006643,0.00233668,0.00022769 ,-0.00063180,-0.15239933,-0.05205141,0.11165272,-0.02117112,-0.0092576 1,0.02230735,0.16277914,0.00098828,-0.00137240,-0.00039318,0.00604924, 0.00509784,-0.00896521,-0.00195565,-0.00322770,-0.00227906,0.00109472, 0.00090649,0.00020770,-0.00032517,-0.00008852,0.00044325,0.00010102,0. 00005187,0.00003585,0.00081732,0.00101510,-0.00185522,0.00007658,0.000 03751,-0.00000664,0.00027472,-0.00104185,-0.00061194,-0.00004242,0.000 04558,0.00004417,-0.00029100,-0.00019804,0.00158998,-0.00001539,0.0001 2087,0.00066846,-0.01878644,-0.01574883,0.02078967,-0.00001353,-0.0040 3972,0.00056714,-0.00022768,0.00140431,0.00086298,-0.04977908,-0.07033 742,0.05564346,0.00724323,0.00382961,-0.00849131,0.05508857,0.08349790 ,0.00220798,-0.00448064,0.00126275,0.01217654,0.00738601,-0.02765249,- 0.00199590,-0.00032259,-0.00027094,0.00117160,0.00264338,0.00112008,-0 .00083679,-0.00018624,0.00075619,0.00013332,0.00000575,-0.00015367,-0. 00025954,0.00192456,-0.00378934,0.00038235,0.00020409,-0.00014318,0.00 050075,-0.00305104,-0.00096180,-0.00022859,0.00009543,0.00022103,0.000 20472,-0.00005296,-0.00009476,-0.00017541,-0.00043627,0.00061118,-0.00 049029,-0.00087087,0.00122186,-0.00049150,-0.00049576,-0.00000647,-0.0 0063287,-0.00086458,0.00227188,0.11504243,0.06022717,-0.16910267,-0.00 420037,-0.00297866,0.00638635,-0.12318077,-0.05882540,0.18633569,-0.00 617392,-0.00326269,0.00150652,-0.00189679,0.00232080,-0.00291290,-0.00 988379,-0.00233489,-0.00188394,0.00217105,-0.00108621,0.00214365,0.000 34386,-0.00010416,-0.00007932,-0.00018018,0.00025366,-0.00031562,-0.03 847210,-0.02287751,-0.02455816,0.00373031,0.00002073,-0.00109548,-0.13 863505,-0.07581783,-0.09592655,-0.01510449,-0.00641863,-0.00724741,0.0 0006903,0.00094203,0.00025007,0.00012280,-0.00014054,0.00014409,-0.002 22421,-0.00070304,-0.00376169,0.00102034,0.00070887,0.00013776,0.00112 065,0.00034672,0.00015598,-0.00098602,-0.00015802,-0.00038235,0.000549 51,-0.00066527,0.00062070,0.00029863,-0.00010029,0.00052114,0.29138570 ,-0.00115205,0.00297840,-0.00158253,0.00477259,-0.00009297,-0.00103624 ,0.00521265,0.00129294,-0.00105333,-0.00183549,-0.00250644,-0.00203931 ,-0.00037477,0.00000128,0.00024133,-0.00041642,0.00005779,0.00018889,- 0.02413150,-0.04294798,-0.01419202,0.00095960,-0.00332740,0.00185685,- 0.04250226,-0.10968959,-0.00725218,0.01726700,0.01093452,0.00732046,-0 .00118247,0.00075476,0.00062486,-0.00010988,0.00027120,0.00031227,-0.0 0090600,0.00002258,-0.00012048,0.00034428,-0.00034702,0.00137954,0.000 42324,0.00000554,0.00038069,0.00008799,-0.00059395,0.00054894,-0.00001 784,0.00015593,-0.00029041,-0.00019934,0.00039950,0.00033182,0.0261917 1,0.35032804,-0.00384353,0.00174772,-0.00144636,0.00473508,0.00110276, -0.00172797,0.00351964,0.00042153,-0.00183367,0.00095902,-0.00198705,0 .00043241,0.00000645,-0.00008223,0.00017901,-0.00012967,0.00005896,0.0 0003549,-0.03679922,-0.02893236,-0.00328272,-0.00068772,-0.00163002,0. 00229695,-0.08102595,-0.03221565,-0.10029056,-0.02115521,-0.01281849,- 0.01045061,-0.00040958,0.00039283,0.00050343,-0.00004675,0.00013977,0. 00035545,-0.00207303,-0.00051764,-0.00107488,0.00148092,0.00099844,0.0 0160827,0.00096521,-0.00038012,0.00168843,-0.00140541,-0.00009574,0.00 028337,0.00046152,-0.00062036,0.00030647,0.00010044,0.00029441,0.00055 741,0.17857619,-0.01656697,0.21033926,0.00217347,0.00107446,0.00214975 ,-0.00989534,0.00234745,-0.00188238,-0.00190510,-0.00231408,-0.0029151 9,-0.00616833,0.00326827,0.00151489,-0.00017978,-0.00025287,-0.0003165 0,0.00034447,0.00010409,-0.00007958,-0.13855732,0.07601539,-0.09578502 ,-0.01511156,0.00644902,-0.00724136,-0.03843905,0.02291345,-0.02450789 ,0.00372961,-0.00002309,-0.00109676,0.00012306,0.00014032,0.00014405,0 .00007055,-0.00094180,0.00024707,-0.00098564,0.00015929,-0.00038284,0. 00055019,0.00066374,0.00062165,0.00029890,0.00009943,0.00052107,-0.002 21884,0.00071150,-0.00375971,0.00101855,-0.00070971,0.00013620,0.00111 962,-0.00034765,0.00015515,0.02305477,-0.01481137,0.01419692,0.2913570 9,0.00183156,-0.00251534,0.00203300,-0.00521313,0.00129287,0.00106005, -0.00477917,-0.00008867,0.00104072,0.00116427,0.00297598,0.00158951,0. 00041694,0.00005817,-0.00018870,0.00037450,0.00000135,-0.00024156,0.04 266896,-0.10983783,0.00729712,-0.01721115,0.01093111,-0.00727615,0.024 19350,-0.04305611,0.01413540,-0.00096300,-0.00332621,-0.00186658,0.000 10999,0.00027177,-0.00031242,0.00118392,0.00075696,-0.00062457,-0.0000 8511,-0.00059311,-0.00055050,0.00001680,0.00015379,0.00028971,0.000199 16,0.00040030,-0.00033252,0.00091113,0.00002016,0.00012499,-0.00034777 ,-0.00034153,-0.00138295,-0.00042546,0.00000608,-0.00038383,0.01473211 ,-0.05885171,0.01047315,-0.02647204,0.35030613,0.00096286,0.00198074,0 .00043949,0.00351115,-0.00041667,-0.00183027,0.00472434,-0.00110217,-0 .00172737,-0.00384082,-0.00173739,-0.00144594,-0.00012887,-0.00005878, 0.00003505,0.00000714,0.00008187,0.00017867,-0.08092514,0.03225193,-0. 10021939,-0.02117929,0.01287174,-0.01044073,-0.03673416,0.02888197,-0. 00320562,-0.00068845,0.00162016,0.00229659,-0.00004640,-0.00013989,0.0 0035441,-0.00040749,-0.00039224,0.00050120,-0.00140618,0.00009511,0.00 028362,0.00046172,0.00061975,0.00030749,0.00010044,-0.00029453,0.00055 643,-0.00207214,0.00052096,-0.00107344,0.00147866,-0.00100287,0.001604 07,0.00096410,0.00037647,0.00168846,0.01421630,-0.01060318,0.00766752, 0.17854401,0.01670910,0.21040088,-0.00003348,0.00034461,0.00001972,-0. 00089953,-0.00030595,-0.00025526,-0.00089976,0.00030679,-0.00025410,-0 .00003163,-0.00034536,0.00001914,0.00007350,0.00009059,0.00010135,0.00 007335,-0.00009087,0.00010112,-0.03265637,-0.02020943,-0.02977736,-0.0 0154069,0.00220457,0.00024706,-0.03260967,0.02029123,-0.02972440,-0.00 154536,-0.00220640,0.00024086,0.00014113,-0.00009210,-0.00017649,0.000 14093,0.00009213,-0.00017635,0.00005429,0.00027350,0.00026658,-0.00138 597,0.00010722,0.00124855,0.00012946,-0.00003436,-0.00023702,0.0000537 0,-0.00027331,0.00026628,-0.00138503,-0.00010804,0.00124838,0.00012959 ,0.00003448,-0.00023694,-0.10544406,0.01472200,-0.02825094,-0.10547191 ,-0.01469556,-0.02830689,0.64603312,-0.00380555,-0.00139128,-0.0001829 9,0.00113403,0.00019283,-0.00149335,-0.00112771,0.00019025,0.00149092, 0.00380083,-0.00139799,0.00017946,0.00016518,-0.00003283,0.00010305,-0 .00016530,-0.00003220,-0.00010296,-0.04886138,0.00870417,-0.02301438,0 .00483318,-0.00313493,0.00268805,0.04892927,0.00859391,0.02309605,-0.0 0482626,-0.00312137,-0.00269197,0.00026014,-0.00021376,0.00008797,-0.0 0026081,-0.00021367,-0.00008716,0.00023090,0.00082526,0.00000398,0.000 94359,-0.00027625,-0.00189416,-0.00024165,-0.00036610,-0.00001370,-0.0 0023571,0.00082647,-0.00000404,-0.00094177,-0.00028281,0.00189193,0.00 024268,-0.00036639,0.00001423,0.02336712,-0.13645255,0.03896611,-0.023 33435,-0.13632183,-0.03901631,-0.00008514,0.36025792,0.00141863,-0.001 26624,-0.00014326,-0.00146570,-0.00030905,0.00172999,-0.00146786,0.000 30662,0.00173240,0.00142562,0.00126349,-0.00014034,-0.00005409,0.00014 972,-0.00005417,-0.00005449,-0.00014965,-0.00005462,-0.02241756,-0.013 39711,-0.02471846,-0.00434501,0.00217271,-0.00096511,-0.02231903,0.013 47261,-0.02465132,-0.00435489,-0.00217398,-0.00097395,0.00000955,0.000 04356,-0.00046695,0.00000887,-0.00004318,-0.00046709,0.00243576,0.0005 1365,0.00084204,0.00007103,-0.00205315,0.00013013,-0.00075662,0.000033 77,-0.00057590,0.00243442,-0.00051535,0.00084183,0.00007040,0.00205193 ,0.00013642,-0.00075632,-0.00003287,-0.00057610,-0.03223276,0.02266008 ,-0.10108385,-0.03229314,-0.02270663,-0.10119894,-0.00565810,-0.000226 45,0.61568875,-0.00059975,0.00048995,-0.00000519,0.00068308,0.00023194 ,-0.00045406,0.00068319,-0.00023138,-0.00045435,-0.00060019,-0.0004895 2,-0.00000621,-0.00004579,-0.00001950,-0.00002468,-0.00004578,0.000019 56,-0.00002462,-0.00056740,-0.00078126,0.00208030,-0.00038220,-0.00013 652,0.00015230,-0.00056801,0.00077490,0.00207889,-0.00038150,0.0001364 9,0.00015235,-0.00000063,0.00004336,0.00003645,-0.00000059,-0.00004341 ,0.00003636,-0.00002498,0.00001124,0.00007903,0.00006444,-0.00001213,- 0.00013284,-0.00008910,-0.00002775,0.00011501,-0.00002498,-0.00001133, 0.00007889,0.00006449,0.00001235,-0.00013282,-0.00008908,0.00002761,0. 00011502,-0.00984924,0.01164114,-0.00658022,-0.00987989,-0.01162536,-0 .00660637,-0.28965578,0.00002308,0.06158977,0.31625781,0.00049419,0.00 020172,0.00011694,-0.00050213,-0.00002778,-0.00008328,0.00050031,-0.00 002814,0.00008415,-0.00049264,0.00020380,-0.00011640,-0.00000780,-0.00 000714,-0.00003039,0.00000782,-0.00000724,0.00003031,0.00162486,-0.004 20617,0.00390309,-0.00096111,-0.00003488,0.00039316,-0.00162500,-0.004 20124,-0.00391035,0.00096211,-0.00003474,-0.00039341,-0.00004008,0.000 00988,0.00001260,0.00004016,0.00000992,-0.00001281,-0.00011020,0.00003 411,0.00010143,-0.00002317,0.00000193,0.00010217,-0.00000923,0.0000152 8,0.00000743,0.00011115,0.00003403,-0.00010096,0.00002274,0.00000294,- 0.00010210,0.00000883,0.00001530,-0.00000765,0.03416992,-0.00351823,0. 00692200,-0.03412828,-0.00346674,-0.00693583,0.00001663,-0.05090321,0. 00000309,-0.00003398,0.05898508,-0.00050127,0.00060124,-0.00001640,0.0 0054810,0.00000902,-0.00030534,0.00054904,-0.00000872,-0.00030496,-0.0 0050243,-0.00060061,-0.00001778,0.00001541,-0.00001395,0.00003328,0.00 001544,0.00001387,0.00003337,-0.00125833,-0.00131988,-0.00098885,-0.00 038760,0.00005349,0.00003835,-0.00126015,0.00131486,-0.00099362,-0.000 38594,-0.00005336,0.00003756,-0.00000566,-0.00001160,0.00009086,-0.000 00556,0.00001146,0.00009085,-0.00048690,-0.00012116,-0.00023965,0.0001 8476,0.00045500,0.00003081,0.00025369,0.00001372,0.00010063,-0.0004864 2,0.00012185,-0.00023970,0.00018426,-0.00045509,0.00003000,0.00025365, -0.00001404,0.00010064,-0.02062302,0.00483212,0.00637460,-0.02068855,- 0.00483647,0.00635360,0.06863159,0.00000071,-0.07674325,-0.05583388,0. 00000613,0.07269799,0.00015354,-0.00038522,0.00033553,-0.00012065,-0.0 0006614,-0.00051341,-0.00012063,0.00006705,-0.00051355,0.00015351,0.00 038459,0.00033622,0.00000665,-0.00000964,0.00003262,0.00000665,0.00000 958,0.00003263,0.00085229,-0.00130921,-0.00003759,-0.00062428,0.000189 58,-0.00037257,0.00084791,0.00130614,-0.00003437,-0.00062354,-0.000188 02,-0.00037243,0.00004176,-0.00005917,0.00001736,0.00004181,0.00005914 ,0.00001745,-0.00047220,-0.00009061,0.00019716,-0.00040011,0.00053968, 0.00009177,-0.00000031,-0.00008873,0.00011773,-0.00047259,0.00009083,0 .00019690,-0.00039999,-0.00053974,0.00009084,-0.00000017,0.00008854,0. 00011797,0.00498319,0.00601717,-0.02259415,0.00497248,-0.00598510,-0.0 2262851,-0.07326983,-0.00004437,0.05871152,-0.00494815,-0.00002508,0.0 3178977,0.06939265,0.00052965,0.00015437,0.00020704,-0.00004411,-0.000 20938,-0.00004291,0.00004221,-0.00020941,0.00004313,-0.00052859,0.0001 5650,-0.00020645,-0.00003495,-0.00000834,0.00002423,0.00003488,-0.0000 0837,-0.00002436,0.00749582,-0.00379190,-0.00140904,-0.00122090,0.0007 5498,-0.00078918,-0.00750346,-0.00379475,0.00140050,0.00122249,0.00075 334,0.00079165,-0.00001236,0.00002593,0.00000990,0.00001248,0.00002592 ,-0.00001020,0.00053462,0.00023003,0.00004342,0.00021192,-0.00036402,0 .00004501,-0.00007626,-0.00000678,-0.00012447,-0.00053273,0.00023013,- 0.00004255,-0.00021233,-0.00036218,-0.00004556,0.00007542,-0.00000709, 0.00012405,0.01061539,-0.00887463,0.03432895,-0.01061118,-0.00877558,- 0.03430993,-0.00003724,-0.04508364,0.00020246,0.00000051,0.00692152,0. 00000143,0.00003873,0.06224337,-0.00048346,0.00078908,-0.00021323,0.00 086784,0.00010548,-0.00008372,0.00086779,-0.00010604,-0.00008347,-0.00 048469,-0.00078823,-0.00021513,0.00004374,-0.00002680,0.00003825,0.000 04382,0.00002670,0.00003826,0.00257260,-0.00233196,0.00076464,-0.00042 996,0.00026099,-0.00046620,0.00256072,0.00232178,0.00077158,-0.0004278 9,-0.00025840,-0.00046514,-0.00004750,-0.00000683,0.00016336,-0.000047 45,0.00000661,0.00016333,-0.00080355,-0.00015013,-0.00046807,0.0003987 0,0.00066051,0.00008560,0.00046277,0.00004794,0.00021762,-0.00080410,0 .00015171,-0.00046797,0.00039764,-0.00066127,0.00008422,0.00046283,-0. 00004866,0.00021788,-0.00725319,0.01405881,-0.01143745,-0.00728186,-0. 01404987,-0.01152579,0.05066321,0.00020502,-0.28828826,0.00374089,0.00 001069,-0.00616298,-0.04501889,-0.00021710,0.31733265||0.00000306,-0.0 0000027,0.00000059,-0.00000357,-0.00000019,-0.00000039,0.00000230,0.00 000398,0.00000134,-0.00000319,-0.00000162,-0.00000439,-0.00000063,-0.0 0000031,0.00000039,-0.00000086,0.00000011,0.00000077,0.00000726,0.0000 0293,-0.00000049,0.00000061,0.00000056,0.00000050,-0.00000124,-0.00000 214,0.00000150,0.00000120,0.00000045,-0.00000086,-0.00000105,0.0000002 7,0.00000175,0.00000112,0.00000011,0.00000140,-0.00000003,-0.00000110, 0.00000059,-0.00000059,-0.00000100,-0.00000195,0.00000094,-0.00000054, -0.00000002,0.00000038,0.00000002,-0.00000346,0.00000021,0.00000114,0. 00000190,-0.00000104,0.00000034,-0.00000116,-0.00000124,-0.00000229,-0 .00000164,-0.00000249,0.00000140,0.00000089,-0.00000195,-0.00000097,0. 00000066,0.00000040,-0.00000050,0.00000020,0.00000040,-0.00000040,0.00 000189|||@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 11 minutes 13.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 12:10:12 2018.