Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10196. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition Stat es\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.9903 1.35663 0.29104 H 0.83591 2.43005 0.18916 C 0.60028 0.70377 1.4526 H 0.13849 1.24906 2.27042 C 0.60038 -0.70419 1.45243 H 0.13851 -1.24971 2.27007 C 0.99075 -1.35672 0.29087 H 0.83626 -2.43004 0.18847 C 2.0808 0.77145 -0.57432 C 2.08127 -0.77111 -0.57411 H 2.01794 1.15704 -1.60869 H 3.0548 -1.13632 -0.18187 H 2.01926 -1.15705 -1.60839 H 3.05432 1.13739 -0.18279 C -2.40396 -0.00038 0.32813 C -0.62244 -0.69934 -0.95616 C -0.62255 0.70001 -0.95559 H -2.2377 -0.00081 1.41332 H -0.295 -1.41375 -1.68705 H -0.29561 1.41496 -1.68623 H -3.4495 -0.00039 -0.00443 O -1.74932 1.16418 -0.24337 O -1.74901 -1.16433 -0.2443 Add virtual bond connecting atoms C16 and C7 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C1 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5101 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1416 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.408 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.086 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3883 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.1423 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.5426 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.1113 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.453 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3993 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0733 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1221 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 115.5075 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 98.1034 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 120.0043 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 97.543 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 95.2475 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.8887 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.0422 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.1469 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.1453 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.0429 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.8902 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.128 calculate D2E/DX2 analytically ! ! A14 A(5,7,10) 120.0023 calculate D2E/DX2 analytically ! ! A15 A(5,7,16) 97.5307 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 115.5135 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 98.0969 calculate D2E/DX2 analytically ! ! A18 A(10,7,16) 95.2426 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 112.8079 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 111.0937 calculate D2E/DX2 analytically ! ! A21 A(1,9,14) 107.6445 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.4185 calculate D2E/DX2 analytically ! ! A23 A(10,9,14) 109.2065 calculate D2E/DX2 analytically ! ! A24 A(11,9,14) 105.3413 calculate D2E/DX2 analytically ! ! A25 A(7,10,9) 112.8088 calculate D2E/DX2 analytically ! ! A26 A(7,10,12) 107.6387 calculate D2E/DX2 analytically ! ! A27 A(7,10,13) 111.0974 calculate D2E/DX2 analytically ! ! A28 A(9,10,12) 109.205 calculate D2E/DX2 analytically ! ! A29 A(9,10,13) 110.42 calculate D2E/DX2 analytically ! ! A30 A(12,10,13) 105.3421 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3552 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.7144 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.7127 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.067 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.0662 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4978 calculate D2E/DX2 analytically ! ! A37 A(7,16,17) 107.859 calculate D2E/DX2 analytically ! ! A38 A(7,16,19) 87.8458 calculate D2E/DX2 analytically ! ! A39 A(7,16,23) 101.9094 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7568 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.2192 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5737 calculate D2E/DX2 analytically ! ! A43 A(1,17,16) 107.8653 calculate D2E/DX2 analytically ! ! A44 A(1,17,20) 87.8577 calculate D2E/DX2 analytically ! ! A45 A(1,17,22) 101.9257 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7476 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 109.2153 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 111.5686 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.1304 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1307 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0374 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 169.0627 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 155.5346 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -35.4401 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) -103.921 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) 65.1043 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -169.7186 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -45.1174 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,14) 69.7338 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 33.7016 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) 158.3029 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,14) -86.8459 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) -68.1429 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) 56.4583 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,14) 171.3095 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) -179.2887 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) 47.238 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) -64.3596 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,16) -57.2708 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,20) 169.2559 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,22) 57.6583 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,16) 63.9753 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,20) -69.498 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,22) 178.9044 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -169.0998 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0141 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.01 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 169.1238 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) -169.0409 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,10) 35.4342 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,16) -65.0963 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -0.0118 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,10) -155.5368 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,16) 103.9327 calculate D2E/DX2 analytically ! ! D35 D(5,7,10,9) -33.7402 calculate D2E/DX2 analytically ! ! D36 D(5,7,10,12) 86.8022 calculate D2E/DX2 analytically ! ! D37 D(5,7,10,13) -158.347 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,9) 169.6535 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,12) -69.8041 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,13) 45.0467 calculate D2E/DX2 analytically ! ! D41 D(16,7,10,9) 68.0865 calculate D2E/DX2 analytically ! ! D42 D(16,7,10,12) -171.3711 calculate D2E/DX2 analytically ! ! D43 D(16,7,10,13) -56.5203 calculate D2E/DX2 analytically ! ! D44 D(5,7,16,17) 57.2423 calculate D2E/DX2 analytically ! ! D45 D(5,7,16,19) -169.2809 calculate D2E/DX2 analytically ! ! D46 D(5,7,16,23) -57.6813 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,17) 179.2617 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,19) -47.2615 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,23) 64.3381 calculate D2E/DX2 analytically ! ! D50 D(10,7,16,17) -63.9983 calculate D2E/DX2 analytically ! ! D51 D(10,7,16,19) 69.4785 calculate D2E/DX2 analytically ! ! D52 D(10,7,16,23) -178.9219 calculate D2E/DX2 analytically ! ! D53 D(1,9,10,7) 0.0273 calculate D2E/DX2 analytically ! ! D54 D(1,9,10,12) -119.6148 calculate D2E/DX2 analytically ! ! D55 D(1,9,10,13) 125.0037 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,7) -124.9423 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,12) 115.4156 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,13) 0.0341 calculate D2E/DX2 analytically ! ! D59 D(14,9,10,7) 119.6771 calculate D2E/DX2 analytically ! ! D60 D(14,9,10,12) 0.035 calculate D2E/DX2 analytically ! ! D61 D(14,9,10,13) -115.3466 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 108.2354 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -124.6412 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -8.74 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -108.2385 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 124.6398 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 8.738 calculate D2E/DX2 analytically ! ! D68 D(7,16,17,1) 0.0167 calculate D2E/DX2 analytically ! ! D69 D(7,16,17,20) 103.6093 calculate D2E/DX2 analytically ! ! D70 D(7,16,17,22) -109.9981 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,1) -103.5574 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0352 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 146.4278 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,1) 110.0113 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -146.3961 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0035 calculate D2E/DX2 analytically ! ! D77 D(7,16,23,15) 108.3972 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -5.5218 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -159.1911 calculate D2E/DX2 analytically ! ! D80 D(1,17,22,15) -108.405 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 5.5274 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 159.1648 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 0.990298 1.356632 0.291042 2 1 0 0.835911 2.430046 0.189163 3 6 0 0.600284 0.703771 1.452597 4 1 0 0.138494 1.249060 2.270419 5 6 0 0.600380 -0.704186 1.452433 6 1 0 0.138512 -1.249706 2.270065 7 6 0 0.990752 -1.356716 0.290870 8 1 0 0.836257 -2.430041 0.188473 9 6 0 2.080800 0.771454 -0.574321 10 6 0 2.081270 -0.771110 -0.574106 11 1 0 2.017943 1.157038 -1.608694 12 1 0 3.054799 -1.136320 -0.181867 13 1 0 2.019264 -1.157045 -1.608389 14 1 0 3.054324 1.137389 -0.182787 15 6 0 -2.403964 -0.000379 0.328126 16 6 0 -0.622439 -0.699335 -0.956157 17 6 0 -0.622551 0.700007 -0.955586 18 1 0 -2.237695 -0.000807 1.413319 19 1 0 -0.294995 -1.413746 -1.687051 20 1 0 -0.295613 1.414960 -1.686225 21 1 0 -3.449503 -0.000391 -0.004429 22 8 0 -1.749322 1.164176 -0.243370 23 8 0 -1.749012 -1.164334 -0.244303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089235 0.000000 3 C 1.388362 2.152164 0.000000 4 H 2.157562 2.492538 1.086012 0.000000 5 C 2.397464 3.387438 1.407957 2.167397 0.000000 6 H 3.381578 4.284518 2.167385 2.498766 1.086019 7 C 2.713348 3.791291 2.397432 3.381572 1.388313 8 H 3.791193 4.860087 3.387399 4.284525 2.152164 9 C 1.510126 2.209883 2.510957 3.477529 2.911510 10 C 2.542831 3.518650 2.911377 3.993343 2.510851 11 H 2.169076 2.500008 3.403926 4.311417 3.852809 12 H 3.271180 4.216645 3.475925 4.495395 2.980243 13 H 3.314390 4.183149 3.853022 4.936779 3.403960 14 H 2.129034 2.594353 2.980741 3.812185 3.476663 15 C 3.655663 4.052538 3.284169 3.434777 3.284127 16 C 2.895415 3.637522 3.043987 3.845264 2.701225 17 C 2.141616 2.535862 2.700867 3.359726 3.043990 18 H 3.677239 4.105442 2.924397 2.818344 2.924199 19 H 3.638657 4.424236 3.891374 4.789574 3.340888 20 H 2.359355 2.414089 3.340752 3.983843 3.891627 21 H 4.651951 4.930444 4.361140 4.428294 4.361115 22 O 2.797884 2.910832 2.934097 3.144867 3.447843 23 O 3.761075 4.448515 3.447967 3.963707 2.934330 6 7 8 9 10 6 H 0.000000 7 C 2.157540 0.000000 8 H 2.492602 1.089211 0.000000 9 C 3.993507 2.542807 3.518567 0.000000 10 C 3.477452 1.510082 2.209895 1.542564 0.000000 11 H 4.936542 3.313974 4.182502 1.105691 2.189095 12 H 3.811766 2.128930 2.594763 2.177681 1.111300 13 H 4.311406 2.169076 2.499747 2.189108 1.105682 14 H 4.496295 3.271581 4.217133 1.111286 2.177690 15 C 3.434549 3.655836 4.052381 4.639315 4.639544 16 C 3.360128 2.142338 2.536398 3.101051 2.731512 17 C 3.845182 2.895947 3.637883 2.731039 3.101671 18 H 2.817822 3.677125 4.104949 4.816274 4.816294 19 H 3.984169 2.359782 2.414576 3.414333 2.701530 20 H 4.789691 3.639482 4.424890 2.701438 3.415448 21 H 4.428088 4.652170 4.930330 5.612911 5.613198 22 O 3.963344 3.761425 4.448607 3.864401 4.304434 23 O 3.145168 2.798165 2.910829 4.303911 3.864512 11 12 13 14 15 11 H 0.000000 12 H 2.893164 0.000000 13 H 2.314083 1.762875 0.000000 14 H 1.762862 2.273709 2.892770 0.000000 15 C 4.964287 5.598977 4.965170 5.598969 0.000000 16 C 3.292953 3.783194 2.759257 4.182134 2.304724 17 C 2.758194 4.182540 3.294538 3.782583 2.304754 18 H 5.346365 5.643093 5.346897 5.643448 1.097857 19 H 3.459010 3.682888 2.329781 4.470910 3.241342 20 H 2.329179 4.471843 3.461203 3.682316 3.241287 21 H 5.814316 6.605132 5.815320 6.605007 1.097153 22 O 4.007050 5.326879 4.631801 4.804103 1.453049 23 O 4.630365 4.804298 4.007579 5.326702 1.453075 16 17 18 19 20 16 C 0.000000 17 C 1.399342 0.000000 18 H 2.951510 2.951532 0.000000 19 H 1.073224 2.260594 3.922088 0.000000 20 H 2.260544 1.073257 3.922149 2.828706 0.000000 21 H 3.063756 3.063807 1.865071 3.844439 3.844305 22 O 2.291420 1.411495 2.083342 3.293169 2.063490 23 O 1.411427 2.291420 2.083343 2.063466 3.293063 21 22 23 21 H 0.000000 22 O 2.074590 0.000000 23 O 2.074602 2.328510 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 0.990298 1.356632 0.291042 2 1 0 0.835911 2.430046 0.189163 3 6 0 0.600284 0.703771 1.452597 4 1 0 0.138494 1.249060 2.270419 5 6 0 0.600380 -0.704186 1.452433 6 1 0 0.138512 -1.249706 2.270065 7 6 0 0.990752 -1.356716 0.290870 8 1 0 0.836257 -2.430041 0.188473 9 6 0 2.080800 0.771454 -0.574321 10 6 0 2.081270 -0.771110 -0.574106 11 1 0 2.017943 1.157038 -1.608694 12 1 0 3.054799 -1.136320 -0.181867 13 1 0 2.019264 -1.157045 -1.608389 14 1 0 3.054324 1.137389 -0.182787 15 6 0 -2.403964 -0.000379 0.328126 16 6 0 -0.622439 -0.699335 -0.956157 17 6 0 -0.622551 0.700007 -0.955586 18 1 0 -2.237695 -0.000807 1.413319 19 1 0 -0.294995 -1.413746 -1.687051 20 1 0 -0.295613 1.414960 -1.686225 21 1 0 -3.449503 -0.000391 -0.004429 22 8 0 -1.749322 1.164176 -0.243370 23 8 0 -1.749012 -1.164334 -0.244303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533665 1.0814582 0.9943107 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.871391679889 2.563663060059 0.549989650122 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 1.871391679889 2.563663060059 0.549989650122 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 1.871391679889 2.563663060059 0.549989650122 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.871391679889 2.563663060059 0.549989650122 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.579642379666 4.592121525439 0.357466241430 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.579642379666 4.592121525439 0.357466241430 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.134372124191 1.329934512082 2.745010488406 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 1.134372124191 1.329934512082 2.745010488406 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 1.134372124191 1.329934512082 2.745010488406 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.134372124191 1.329934512082 2.745010488406 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.261715416200 2.360381320075 4.290470093855 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.261715416200 2.360381320075 4.290470093855 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 1.134553736938 -1.330718624784 2.744700573320 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 1.134553736938 -1.330718624784 2.744700573320 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 1.134553736938 -1.330718624784 2.744700573320 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 1.134553736938 -1.330718624784 2.744700573320 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.261749784512 -2.361602090088 4.289801130804 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.261749784512 -2.361602090088 4.289801130804 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 1.872249999131 -2.563821563090 0.549664617227 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 20 SP 3 bf 53 - 56 1.872249999131 -2.563821563090 0.549664617227 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 21 SP 1 bf 57 - 60 1.872249999131 -2.563821563090 0.549664617227 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 1.872249999131 -2.563821563090 0.549664617227 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.580296911963 -4.592111886510 0.356162330398 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.580296911963 -4.592111886510 0.356162330398 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.932141889978 1.457837055230 -1.085309425410 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 26 SP 3 bf 70 - 73 3.932141889978 1.457837055230 -1.085309425410 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 27 SP 1 bf 74 - 77 3.932141889978 1.457837055230 -1.085309425410 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.932141889978 1.457837055230 -1.085309425410 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.933030279328 -1.457186447153 -1.084903134292 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.933030279328 -1.457186447153 -1.084903134292 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.933030279328 -1.457186447153 -1.084903134292 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.933030279328 -1.457186447153 -1.084903134292 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.813359319934 2.186485207566 -3.039991114662 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 3.813359319934 2.186485207566 -3.039991114662 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.772733523378 -2.147333190519 -0.343678845655 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 5.772733523378 -2.147333190519 -0.343678845655 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.815855975290 -2.186497911013 -3.039414748191 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.815855975290 -2.186497911013 -3.039414748191 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.771835582038 2.149354125291 -0.345417393697 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.771835582038 2.149354125291 -0.345417393697 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.542833731535 -0.000716569090 0.620068254034 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.542833731535 -0.000716569090 0.620068254034 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.542833731535 -0.000716569090 0.620068254034 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.542833731535 -0.000716569090 0.620068254034 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.176239283837 -1.321551736179 -1.806874893087 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 -1.176239283837 -1.321551736179 -1.806874893087 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 -1.176239283837 -1.321551736179 -1.806874893087 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.176239283837 -1.321551736179 -1.806874893087 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.176451130984 1.322821410049 -1.805795859465 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 C17 Shell 50 SP 3 bf 138 - 141 -1.176451130984 1.322821410049 -1.805795859465 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 C17 Shell 51 SP 1 bf 142 - 145 -1.176451130984 1.322821410049 -1.805795859465 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.176451130984 1.322821410049 -1.805795859465 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.228630857086 -0.001525348370 2.670785825358 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.228630857086 -0.001525348370 2.670785825358 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.557459698987 -2.671592826210 -3.188064385256 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.557459698987 -2.671592826210 -3.188064385256 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.558627949622 2.673886824153 -3.186503471471 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.558627949622 2.673886824153 -3.186503471471 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.518616102785 -0.000739393608 -0.008369620088 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.518616102785 -0.000739393608 -0.008369620088 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.305739801080 2.199973540137 -0.459902672006 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 O22 Shell 62 SP 3 bf 161 - 164 -3.305739801080 2.199973540137 -0.459902672006 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 O22 Shell 63 SP 1 bf 165 - 168 -3.305739801080 2.199973540137 -0.459902672006 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.305739801080 2.199973540137 -0.459902672006 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.305153656805 -2.200272657505 -0.461665786488 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 O23 Shell 66 SP 3 bf 176 - 179 -3.305153656805 -2.200272657505 -0.461665786488 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 O23 Shell 67 SP 1 bf 180 - 183 -3.305153656805 -2.200272657505 -0.461665786488 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.305153656805 -2.200272657505 -0.461665786488 0.8000000000D+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 658.6072942598 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= 9.75D-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) = -500.485118919 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 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= 1.28D-01 1.76D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-02 3.19D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.12D-05 1.41D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-07 6.30D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-10 1.84D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-13 4.72D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 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 -- -19.16391 -19.16389 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99338 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35580 -0.34228 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27335 -0.19884 Alpha occ. eigenvalues -- -0.18688 Alpha virt. eigenvalues -- 0.00593 0.01909 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13654 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20491 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32776 0.36082 0.43472 Alpha virt. eigenvalues -- 0.46752 0.47746 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58340 0.60443 0.64146 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68821 0.70220 0.72662 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77591 0.80107 0.81626 0.83722 0.83794 Alpha virt. eigenvalues -- 0.84858 0.84876 0.86325 0.86489 0.88050 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89325 0.90782 0.93822 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06447 1.08627 1.12204 1.14491 1.14720 Alpha virt. eigenvalues -- 1.19659 1.22469 1.23178 1.24549 1.29745 Alpha virt. eigenvalues -- 1.34490 1.37463 1.43125 1.44015 1.46357 Alpha virt. eigenvalues -- 1.47634 1.48044 1.54389 1.58077 1.63308 Alpha virt. eigenvalues -- 1.65281 1.65747 1.71054 1.72673 1.75629 Alpha virt. eigenvalues -- 1.76378 1.78710 1.85411 1.86716 1.89051 Alpha virt. eigenvalues -- 1.90426 1.93704 1.97112 1.98523 1.99432 Alpha virt. eigenvalues -- 2.01699 2.02782 2.02906 2.07053 2.09495 Alpha virt. eigenvalues -- 2.12021 2.15214 2.17242 2.19876 2.24158 Alpha virt. eigenvalues -- 2.24886 2.28819 2.29745 2.31931 2.32812 Alpha virt. eigenvalues -- 2.36713 2.40700 2.41054 2.44796 2.45854 Alpha virt. eigenvalues -- 2.46222 2.51508 2.54845 2.59471 2.63289 Alpha virt. eigenvalues -- 2.65853 2.68554 2.69546 2.70090 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83975 2.85337 2.86958 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13298 4.01601 4.11845 4.15138 Alpha virt. eigenvalues -- 4.24721 4.28718 4.38999 4.42132 4.46475 Alpha virt. eigenvalues -- 4.52191 4.64571 4.89270 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16389 -10.28646 -10.24268 -10.24215 1 1 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 2 2S 0.00003 -0.00010 0.00017 -0.00048 0.00101 3 2PX 0.00000 -0.00007 -0.00002 0.00004 0.00003 4 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 5 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 6 3S -0.00043 0.00084 -0.00123 0.00204 -0.00437 7 3PX 0.00004 0.00026 0.00029 -0.00112 0.00154 8 3PY 0.00021 -0.00030 0.00060 -0.00032 0.00116 9 3PZ -0.00003 -0.00034 -0.00042 -0.00013 -0.00011 10 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 11 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 12 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 13 4XY 0.00000 -0.00002 -0.00004 0.00010 -0.00017 14 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 15 4YZ 0.00000 0.00002 0.00001 0.00001 -0.00004 16 2 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00014 17 2S -0.00004 0.00003 -0.00016 -0.00016 0.00019 18 3 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 19 2S -0.00007 0.00005 -0.00013 -0.00024 0.00048 20 2PX 0.00002 -0.00005 0.00009 0.00004 0.00000 21 2PY 0.00000 0.00002 0.00002 0.00005 0.00004 22 2PZ 0.00001 -0.00003 -0.00001 0.00016 -0.00016 23 3S 0.00077 -0.00051 0.00131 -0.00003 -0.00142 24 3PX -0.00005 0.00004 -0.00006 -0.00006 0.00032 25 3PY -0.00022 0.00018 0.00025 -0.00032 0.00161 26 3PZ -0.00023 0.00020 -0.00036 -0.00015 -0.00004 27 4XX -0.00005 0.00006 -0.00011 -0.00014 0.00018 28 4YY -0.00003 0.00005 -0.00006 -0.00013 0.00015 29 4ZZ -0.00002 0.00003 -0.00004 -0.00011 0.00011 30 4XY 0.00002 -0.00001 -0.00002 0.00006 -0.00008 31 4XZ 0.00000 0.00002 -0.00002 0.00006 -0.00005 32 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 33 4 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 34 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 35 5 C 1S 0.00003 -0.00001 -0.00006 -0.00014 -0.00016 36 2S 0.00006 -0.00005 -0.00013 -0.00024 -0.00048 37 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 38 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 39 2PZ -0.00003 0.00000 -0.00001 0.00016 0.00016 40 3S -0.00072 0.00058 0.00131 -0.00005 0.00142 41 3PX 0.00005 -0.00004 -0.00006 -0.00006 -0.00032 42 3PY -0.00023 0.00016 -0.00025 0.00029 0.00161 43 3PZ 0.00025 -0.00016 -0.00036 -0.00015 0.00004 44 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 45 4YY 0.00006 -0.00001 -0.00006 -0.00012 -0.00015 46 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 -0.00011 47 4XY 0.00001 -0.00001 0.00002 -0.00006 -0.00008 48 4XZ 0.00002 0.00000 -0.00002 0.00006 0.00005 49 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 50 6 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 51 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 52 7 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 53 2S -0.00010 0.00000 0.00017 -0.00047 -0.00102 54 2PX -0.00007 -0.00002 -0.00002 0.00005 -0.00003 55 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 56 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 57 3S 0.00093 -0.00017 -0.00123 0.00198 0.00439 58 3PX 0.00024 0.00012 0.00029 -0.00109 -0.00155 59 3PY 0.00035 -0.00011 -0.00060 0.00030 0.00117 60 3PZ -0.00031 -0.00013 -0.00042 -0.00013 0.00011 61 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 62 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 63 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 64 4XY 0.00002 0.00001 0.00004 -0.00010 -0.00017 65 4XZ -0.00001 0.00001 0.00003 0.00010 0.00014 66 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 67 8 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 68 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 69 9 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 70 2S -0.00005 0.00013 -0.00005 -0.00013 0.00011 71 2PX 0.00001 -0.00001 0.00001 0.00014 -0.00013 72 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 73 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 74 3S 0.00042 -0.00091 0.00014 0.00028 0.00032 75 3PX -0.00024 0.00046 -0.00023 -0.00037 0.00039 76 3PY -0.00015 0.00001 -0.00017 0.00004 -0.00019 77 3PZ 0.00003 -0.00012 0.00008 -0.00035 0.00053 78 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 79 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 80 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 81 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 82 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 83 4YZ 0.00000 -0.00001 -0.00001 0.00003 -0.00006 84 10 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 85 2S 0.00014 -0.00001 -0.00005 -0.00012 -0.00011 86 2PX -0.00001 0.00001 0.00001 0.00013 0.00014 87 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 88 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 89 3S -0.00100 0.00013 0.00014 0.00027 -0.00031 90 3PX 0.00051 -0.00009 -0.00022 -0.00036 -0.00040 91 3PY -0.00006 0.00014 0.00017 -0.00004 -0.00019 92 3PZ -0.00012 -0.00001 0.00008 -0.00035 -0.00053 93 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 94 4YY 0.00003 0.00001 -0.00003 -0.00006 -0.00005 95 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 96 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 97 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 98 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 99 11 H 1S -0.00003 0.00006 -0.00002 -0.00005 0.00005 100 2S 0.00001 -0.00003 0.00006 -0.00037 0.00026 101 12 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 102 2S -0.00010 0.00003 0.00008 0.00038 0.00043 103 13 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 104 2S -0.00003 0.00001 0.00006 -0.00037 -0.00027 105 14 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 106 2S 0.00006 -0.00008 0.00008 0.00039 -0.00042 107 15 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 108 2S 0.00016 0.00022 0.04856 -0.00063 0.00000 109 2PX 0.00011 0.00015 0.00075 0.00005 0.00000 110 2PY -0.00032 0.00024 0.00000 0.00000 0.00012 111 2PZ -0.00011 -0.00015 -0.00055 -0.00008 0.00000 112 3S -0.00162 -0.00220 -0.01419 0.00283 0.00002 113 3PX -0.00034 -0.00046 -0.00099 0.00136 0.00001 114 3PY 0.00087 -0.00064 0.00000 0.00000 0.00018 115 3PZ 0.00035 0.00047 0.00022 -0.00067 0.00000 116 4XX 0.00008 0.00011 -0.00869 0.00008 0.00000 117 4YY 0.00026 0.00035 -0.00878 -0.00001 0.00000 118 4ZZ 0.00007 0.00009 -0.00871 -0.00005 0.00000 119 4XY -0.00014 0.00010 0.00000 0.00000 0.00000 120 4XZ -0.00006 -0.00009 0.00003 -0.00022 0.00000 121 4YZ 0.00014 -0.00010 0.00000 0.00000 0.00002 122 16 C 1S 0.00000 -0.00001 -0.00015 0.69719 0.70730 123 2S 0.00023 0.00011 -0.00042 0.03445 0.03606 124 2PX -0.00028 0.00000 -0.00001 -0.00032 -0.00028 125 2PY -0.00015 -0.00005 -0.00014 -0.00022 0.00013 126 2PZ 0.00017 0.00000 0.00000 0.00053 0.00063 127 3S -0.00209 -0.00017 0.00097 -0.00791 -0.02107 128 3PX 0.00117 -0.00028 -0.00072 -0.00015 0.00040 129 3PY 0.00072 0.00014 0.00052 0.00082 -0.00506 130 3PZ -0.00078 0.00027 0.00075 -0.00101 -0.00367 131 4XX 0.00014 -0.00002 0.00007 -0.00629 -0.00610 132 4YY 0.00011 -0.00009 -0.00004 -0.00633 -0.00577 133 4ZZ 0.00006 -0.00002 -0.00006 -0.00629 -0.00605 134 4XY 0.00009 0.00003 -0.00004 0.00007 -0.00005 135 4XZ -0.00008 0.00000 -0.00015 -0.00017 -0.00015 136 4YZ -0.00006 -0.00004 -0.00001 0.00011 0.00003 137 17 C 1S -0.00001 0.00000 -0.00015 0.70695 -0.69755 138 2S 0.00003 0.00025 -0.00042 0.03495 -0.03558 139 2PX 0.00008 -0.00027 -0.00001 -0.00032 0.00027 140 2PY 0.00000 0.00016 0.00014 0.00022 0.00013 141 2PZ -0.00005 0.00016 0.00000 0.00054 -0.00063 142 3S 0.00045 -0.00205 0.00097 -0.00821 0.02096 143 3PX -0.00062 0.00104 -0.00072 -0.00015 -0.00040 144 3PY 0.00008 -0.00073 -0.00052 -0.00074 -0.00508 145 3PZ 0.00048 -0.00067 0.00075 -0.00106 0.00366 146 4XX -0.00006 0.00013 0.00007 -0.00638 0.00601 147 4YY -0.00012 0.00008 -0.00004 -0.00641 0.00568 148 4ZZ -0.00004 0.00005 -0.00006 -0.00637 0.00596 149 4XY -0.00001 -0.00010 0.00004 -0.00007 -0.00005 150 4XZ 0.00003 -0.00007 -0.00015 -0.00017 0.00015 151 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 152 18 H 1S 0.00009 0.00012 -0.00007 -0.00013 0.00000 153 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 154 19 H 1S 0.00010 0.00008 0.00006 -0.00022 -0.00011 155 2S 0.00007 0.00013 0.00034 0.00161 0.00053 156 20 H 1S 0.00005 0.00011 0.00006 -0.00022 0.00011 157 2S 0.00011 0.00011 0.00034 0.00161 -0.00051 158 21 H 1S 0.00010 0.00013 -0.00019 -0.00008 0.00000 159 2S 0.00005 0.00007 0.00242 0.00011 0.00000 160 22 O 1S -0.14813 0.98161 -0.00008 -0.00004 0.00015 161 2S -0.00378 0.02545 -0.00008 0.00002 0.00046 162 2PX -0.00004 0.00024 0.00008 -0.00008 0.00005 163 2PY 0.00014 -0.00085 0.00000 -0.00003 -0.00004 164 2PZ 0.00003 -0.00009 -0.00006 0.00007 -0.00001 165 3S -0.00209 0.01285 0.00171 0.00049 -0.00428 166 3PX -0.00016 0.00036 -0.00059 0.00046 -0.00080 167 3PY -0.00004 -0.00039 0.00011 0.00059 0.00050 168 3PZ 0.00003 -0.00014 0.00043 -0.00024 0.00001 169 4XX 0.00124 -0.00810 -0.00019 -0.00020 0.00042 170 4YY 0.00120 -0.00818 -0.00051 -0.00005 0.00042 171 4ZZ 0.00124 -0.00809 -0.00007 -0.00009 0.00036 172 4XY 0.00001 -0.00001 -0.00017 0.00009 -0.00015 173 4XZ 0.00002 0.00004 0.00017 0.00028 -0.00034 174 4YZ -0.00001 0.00001 0.00018 -0.00005 0.00012 175 23 O 1S 0.98160 0.14814 -0.00008 -0.00004 -0.00015 176 2S 0.02543 0.00390 -0.00008 0.00002 -0.00046 177 2PX 0.00024 0.00003 0.00008 -0.00008 -0.00005 178 2PY 0.00085 0.00011 0.00000 0.00003 -0.00004 179 2PZ -0.00009 0.00000 -0.00006 0.00007 0.00001 180 3S 0.01290 0.00179 0.00171 0.00044 0.00429 181 3PX 0.00039 -0.00004 -0.00059 0.00045 0.00080 182 3PY 0.00036 0.00016 -0.00011 -0.00060 0.00050 183 3PZ -0.00015 -0.00001 0.00043 -0.00024 -0.00002 184 4XX -0.00810 -0.00120 -0.00019 -0.00019 -0.00042 185 4YY -0.00817 -0.00127 -0.00051 -0.00004 -0.00042 186 4ZZ -0.00810 -0.00120 -0.00007 -0.00008 -0.00036 187 4XY 0.00001 -0.00001 0.00017 -0.00008 -0.00015 188 4XZ 0.00003 0.00003 0.00017 0.00028 0.00034 189 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.90169 -0.18425 -0.32137 0.18991 -0.01140 2 2S 0.04623 -0.01052 -0.01631 0.01025 -0.00076 3 2PX -0.00015 0.00001 -0.00005 -0.00009 0.00002 4 2PY -0.00041 0.00039 0.00014 -0.00021 0.00007 5 2PZ -0.00018 0.00016 0.00011 -0.00002 -0.00022 6 3S -0.02189 0.01186 0.00837 -0.01121 0.00261 7 3PX 0.00112 0.00007 0.00102 -0.00131 -0.00056 8 3PY 0.00469 -0.00493 -0.00103 0.00371 -0.00058 9 3PZ -0.00075 0.00037 -0.00120 0.00095 0.00139 10 4XX -0.00814 0.00134 0.00275 -0.00141 0.00003 11 4YY -0.00775 0.00134 0.00277 -0.00141 0.00010 12 4ZZ -0.00790 0.00131 0.00270 -0.00144 -0.00009 13 4XY -0.00005 0.00003 0.00005 -0.00004 0.00000 14 4XZ -0.00008 -0.00007 0.00014 -0.00008 0.00004 15 4YZ -0.00013 -0.00001 0.00000 0.00005 0.00003 16 2 H 1S -0.00017 0.00005 -0.00006 0.00001 -0.00004 17 2S 0.00145 0.00075 -0.00066 -0.00015 0.00003 18 3 C 1S 0.01416 -0.00282 -0.00541 0.00321 0.69819 19 2S 0.00017 -0.00012 -0.00029 0.00030 0.03483 20 2PX -0.00014 0.00001 -0.00003 0.00001 -0.00016 21 2PY -0.00011 0.00009 0.00009 0.00001 0.00011 22 2PZ 0.00013 0.00010 0.00002 -0.00013 -0.00029 23 3S 0.00859 -0.00603 -0.00096 0.00288 -0.00819 24 3PX 0.00183 -0.00161 -0.00008 0.00077 0.00012 25 3PY 0.00034 0.00044 -0.00019 -0.00032 -0.00069 26 3PZ -0.00443 0.00344 0.00024 -0.00117 0.00126 27 4XX -0.00028 -0.00001 0.00003 0.00002 -0.00659 28 4YY -0.00028 0.00009 0.00006 0.00000 -0.00666 29 4ZZ -0.00029 0.00002 0.00006 -0.00001 -0.00651 30 4XY -0.00009 0.00003 0.00000 0.00003 -0.00001 31 4XZ 0.00000 -0.00001 -0.00005 0.00003 -0.00012 32 4YZ 0.00015 -0.00001 -0.00013 0.00003 0.00002 33 4 H 1S -0.00005 -0.00009 0.00005 0.00002 -0.00027 34 2S 0.00090 -0.00068 0.00010 0.00016 0.00133 35 5 C 1S 0.00179 0.01424 -0.00558 -0.00346 0.70550 36 2S -0.00006 0.00019 -0.00029 -0.00031 0.03520 37 2PX -0.00003 -0.00014 -0.00003 -0.00001 -0.00016 38 2PY -0.00005 0.00013 -0.00010 0.00001 -0.00011 39 2PZ 0.00013 0.00009 0.00002 0.00013 -0.00030 40 3S -0.00306 0.01001 -0.00112 -0.00294 -0.00837 41 3PX -0.00097 0.00223 -0.00012 -0.00078 0.00012 42 3PY -0.00053 -0.00018 0.00019 -0.00031 0.00066 43 3PZ 0.00190 -0.00527 0.00034 0.00119 0.00130 44 4XX -0.00010 -0.00026 0.00003 -0.00002 -0.00665 45 4YY 0.00000 -0.00030 0.00006 0.00000 -0.00673 46 4ZZ -0.00008 -0.00028 0.00006 0.00002 -0.00657 47 4XY 0.00000 0.00010 -0.00001 0.00002 0.00001 48 4XZ 0.00000 0.00000 -0.00005 -0.00003 -0.00012 49 4YZ -0.00003 -0.00014 0.00013 0.00004 -0.00001 50 6 H 1S -0.00010 -0.00002 0.00005 -0.00002 -0.00028 51 2S -0.00037 0.00106 0.00008 -0.00016 0.00134 52 7 C 1S 0.10928 0.90664 -0.33252 -0.20454 -0.01153 53 2S 0.00457 0.04682 -0.01688 -0.01099 -0.00077 54 2PX -0.00003 -0.00014 -0.00005 0.00009 0.00002 55 2PY -0.00025 0.00051 -0.00015 -0.00022 -0.00007 56 2PZ 0.00009 -0.00021 0.00011 0.00002 -0.00022 57 3S 0.00440 -0.02427 0.00859 0.01155 0.00265 58 3PX 0.00041 0.00107 0.00096 0.00134 -0.00056 59 3PY 0.00323 -0.00596 0.00109 0.00375 0.00059 60 3PZ 0.00013 -0.00086 -0.00115 -0.00099 0.00141 61 4XX -0.00129 -0.00809 0.00285 0.00153 0.00003 62 4YY -0.00118 -0.00772 0.00287 0.00154 0.00010 63 4ZZ -0.00125 -0.00786 0.00280 0.00156 -0.00009 64 4XY -0.00001 0.00005 -0.00005 -0.00005 0.00001 65 4XZ -0.00009 -0.00005 0.00014 0.00009 0.00004 66 4YZ 0.00005 0.00012 -0.00001 0.00005 -0.00003 67 8 H 1S -0.00001 -0.00018 -0.00006 -0.00001 -0.00004 68 2S 0.00118 0.00113 -0.00067 0.00012 0.00003 69 9 C 1S 0.37362 0.03761 0.63445 -0.66539 0.00021 70 2S 0.01836 0.00206 0.03198 -0.03434 -0.00019 71 2PX -0.00016 0.00018 -0.00013 0.00007 -0.00001 72 2PY -0.00006 0.00009 0.00001 0.00004 0.00004 73 2PZ -0.00002 -0.00005 0.00004 0.00000 -0.00012 74 3S 0.00080 -0.00433 -0.01095 0.02232 0.00061 75 3PX -0.00184 0.00138 0.00121 -0.00246 -0.00008 76 3PY -0.00027 0.00012 -0.00109 -0.00325 0.00008 77 3PZ 0.00195 -0.00173 -0.00071 0.00167 0.00047 78 4XX -0.00351 -0.00041 -0.00568 0.00575 -0.00004 79 4YY -0.00362 -0.00047 -0.00594 0.00560 -0.00006 80 4ZZ -0.00355 -0.00037 -0.00563 0.00570 -0.00005 81 4XY 0.00020 -0.00002 -0.00003 0.00009 -0.00001 82 4XZ 0.00012 -0.00001 0.00002 -0.00006 -0.00006 83 4YZ -0.00014 0.00003 0.00004 -0.00006 0.00001 84 10 C 1S 0.14634 0.35908 0.60805 0.68279 0.00021 85 2S 0.00739 0.01761 0.03063 0.03522 -0.00019 86 2PX 0.00012 -0.00021 -0.00012 -0.00008 -0.00001 87 2PY -0.00007 0.00009 -0.00001 0.00004 -0.00004 88 2PZ -0.00006 0.00000 0.00004 0.00000 -0.00012 89 3S -0.00383 0.00180 -0.01034 -0.02264 0.00062 90 3PX 0.00074 -0.00215 0.00119 0.00251 -0.00008 91 3PY -0.00007 0.00031 0.00118 -0.00321 -0.00008 92 3PZ -0.00104 0.00237 -0.00072 -0.00169 0.00048 93 4XX -0.00143 -0.00335 -0.00545 -0.00590 -0.00004 94 4YY -0.00151 -0.00344 -0.00571 -0.00576 -0.00006 95 4ZZ -0.00141 -0.00339 -0.00540 -0.00585 -0.00005 96 4XY -0.00004 -0.00019 0.00003 0.00009 0.00001 97 4XZ 0.00003 0.00012 0.00001 0.00006 -0.00006 98 4YZ 0.00002 0.00014 -0.00004 -0.00006 -0.00001 99 11 H 1S -0.00016 0.00003 -0.00001 -0.00036 0.00000 100 2S 0.00117 -0.00015 0.00175 -0.00185 0.00027 101 12 H 1S 0.00006 -0.00034 -0.00003 0.00035 -0.00006 102 2S 0.00041 0.00095 0.00148 0.00175 -0.00018 103 13 H 1S -0.00002 -0.00016 -0.00002 0.00036 0.00000 104 2S 0.00020 0.00120 0.00167 0.00190 0.00027 105 14 H 1S -0.00030 0.00016 -0.00002 -0.00034 -0.00006 106 2S 0.00100 0.00012 0.00154 -0.00171 -0.00018 107 15 C 1S 0.00002 0.00001 -0.00002 0.00000 -0.00002 108 2S 0.00012 0.00009 -0.00014 0.00000 -0.00020 109 2PX 0.00007 0.00005 -0.00006 0.00000 -0.00021 110 2PY 0.00005 -0.00007 0.00000 0.00006 0.00000 111 2PZ 0.00005 0.00004 0.00000 0.00000 -0.00015 112 3S -0.00063 -0.00045 0.00054 0.00001 0.00133 113 3PX -0.00054 -0.00038 0.00034 0.00001 0.00158 114 3PY -0.00013 0.00017 0.00000 -0.00017 0.00000 115 3PZ -0.00029 -0.00021 0.00009 0.00000 0.00006 116 4XX 0.00004 0.00003 -0.00004 0.00000 -0.00015 117 4YY 0.00003 0.00002 -0.00002 0.00000 0.00001 118 4ZZ 0.00005 0.00003 -0.00006 0.00000 -0.00003 119 4XY 0.00002 -0.00003 0.00000 0.00001 0.00000 120 4XZ 0.00001 0.00001 -0.00001 0.00000 -0.00009 121 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 122 16 C 1S 0.00004 -0.00029 0.00009 0.00010 0.00000 123 2S 0.00032 -0.00146 0.00027 0.00049 -0.00025 124 2PX 0.00000 -0.00008 -0.00009 -0.00006 -0.00007 125 2PY -0.00010 0.00006 0.00007 0.00002 -0.00015 126 2PZ 0.00001 -0.00001 0.00002 0.00007 -0.00017 127 3S -0.00340 0.00919 -0.00132 -0.00428 0.00073 128 3PX -0.00009 0.00132 0.00037 0.00163 -0.00027 129 3PY -0.00133 0.00077 0.00027 -0.00125 0.00038 130 3PZ -0.00142 0.00297 -0.00086 -0.00291 0.00083 131 4XX -0.00005 -0.00002 -0.00006 -0.00009 -0.00014 132 4YY 0.00002 -0.00029 0.00003 -0.00001 -0.00014 133 4ZZ -0.00003 -0.00026 -0.00004 -0.00001 -0.00011 134 4XY -0.00006 -0.00002 -0.00001 0.00002 0.00004 135 4XZ 0.00003 0.00014 -0.00001 0.00003 -0.00002 136 4YZ -0.00005 0.00000 0.00008 0.00004 -0.00005 137 17 C 1S -0.00026 0.00013 0.00009 -0.00009 0.00000 138 2S -0.00130 0.00077 0.00025 -0.00048 -0.00025 139 2PX -0.00008 0.00003 -0.00009 0.00006 -0.00007 140 2PY -0.00002 0.00011 -0.00007 0.00002 0.00015 141 2PZ -0.00001 0.00001 0.00002 -0.00007 -0.00017 142 3S 0.00771 -0.00611 -0.00121 0.00422 0.00069 143 3PX 0.00121 -0.00049 0.00044 -0.00163 -0.00026 144 3PY -0.00032 0.00149 -0.00027 -0.00127 -0.00036 145 3PZ 0.00241 -0.00228 -0.00086 0.00288 0.00081 146 4XX -0.00003 -0.00004 -0.00007 0.00009 -0.00014 147 4YY -0.00027 0.00011 0.00002 0.00001 -0.00014 148 4ZZ -0.00025 0.00006 -0.00004 0.00001 -0.00011 149 4XY 0.00004 0.00005 0.00000 0.00002 -0.00004 150 4XZ 0.00014 -0.00002 0.00000 -0.00003 -0.00002 151 4YZ 0.00002 0.00004 -0.00009 0.00004 0.00005 152 18 H 1S 0.00009 0.00007 -0.00005 0.00000 -0.00033 153 2S 0.00030 0.00021 -0.00015 0.00000 0.00006 154 19 H 1S 0.00005 -0.00030 0.00003 -0.00014 0.00006 155 2S -0.00045 -0.00024 -0.00029 -0.00102 0.00040 156 20 H 1S -0.00027 0.00014 0.00002 0.00014 0.00006 157 2S -0.00035 -0.00036 -0.00032 0.00101 0.00039 158 21 H 1S -0.00003 -0.00002 0.00001 0.00000 0.00008 159 2S -0.00023 -0.00016 0.00011 0.00000 0.00064 160 22 O 1S 0.00004 -0.00005 -0.00005 0.00009 0.00006 161 2S 0.00023 -0.00028 -0.00023 0.00044 0.00033 162 2PX 0.00001 -0.00002 -0.00002 0.00003 -0.00002 163 2PY -0.00001 0.00001 0.00001 -0.00001 -0.00004 164 2PZ -0.00002 -0.00002 0.00003 -0.00002 -0.00003 165 3S -0.00171 0.00188 0.00127 -0.00285 -0.00197 166 3PX -0.00087 0.00075 0.00046 -0.00096 -0.00018 167 3PY 0.00017 -0.00037 -0.00014 0.00039 0.00073 168 3PZ 0.00030 -0.00003 -0.00031 0.00037 -0.00007 169 4XX 0.00001 -0.00004 -0.00009 0.00013 0.00019 170 4YY 0.00010 -0.00015 -0.00013 0.00026 0.00003 171 4ZZ 0.00017 -0.00016 -0.00016 0.00026 0.00019 172 4XY 0.00003 -0.00005 -0.00004 0.00007 0.00004 173 4XZ 0.00003 -0.00001 -0.00004 0.00003 0.00003 174 4YZ 0.00003 0.00000 0.00001 -0.00002 0.00004 175 23 O 1S -0.00004 0.00006 -0.00005 -0.00009 0.00006 176 2S -0.00019 0.00030 -0.00023 -0.00045 0.00033 177 2PX -0.00001 0.00001 -0.00002 -0.00003 -0.00002 178 2PY 0.00000 0.00001 -0.00001 -0.00001 0.00004 179 2PZ -0.00002 -0.00002 0.00003 0.00002 -0.00003 180 3S 0.00125 -0.00217 0.00125 0.00289 -0.00198 181 3PX 0.00044 -0.00104 0.00046 0.00097 -0.00018 182 3PY 0.00030 -0.00027 0.00014 0.00039 -0.00074 183 3PZ 0.00007 0.00028 -0.00030 -0.00038 -0.00007 184 4XX -0.00004 0.00003 -0.00009 -0.00014 0.00019 185 4YY -0.00011 0.00014 -0.00012 -0.00026 0.00003 186 4ZZ -0.00010 0.00021 -0.00016 -0.00027 0.00019 187 4XY 0.00003 -0.00004 0.00004 0.00007 -0.00004 188 4XZ 0.00000 0.00003 -0.00004 -0.00003 0.00003 189 4YZ -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 11 12 13 14 15 O O O O O Eigenvalues -- -10.16846 -1.08230 -0.99338 -0.83719 -0.75777 1 1 C 1S -0.01128 -0.00369 -0.00444 -0.09084 0.01569 2 2S -0.00050 0.00496 0.00216 0.16810 -0.03152 3 2PX -0.00004 -0.00353 -0.00374 0.01252 -0.01489 4 2PY 0.00006 -0.00138 0.00038 -0.04686 0.01143 5 2PZ -0.00007 -0.00065 -0.00088 0.01570 -0.02442 6 3S 0.00382 0.00913 0.03132 0.13296 -0.01735 7 3PX -0.00006 0.00097 -0.00442 0.00266 -0.00133 8 3PY -0.00125 -0.00378 -0.01507 -0.01501 0.00020 9 3PZ 0.00119 -0.00260 0.00052 -0.00457 -0.00950 10 4XX 0.00010 0.00059 0.00060 -0.00464 0.00178 11 4YY -0.00001 -0.00029 -0.00085 0.00072 -0.00043 12 4ZZ -0.00015 -0.00018 -0.00065 -0.00111 -0.00034 13 4XY -0.00007 0.00016 0.00034 -0.00211 0.00114 14 4XZ 0.00007 0.00017 0.00016 -0.00561 0.00295 15 4YZ 0.00006 0.00008 -0.00008 -0.00242 0.00232 16 2 H 1S 0.00002 0.00121 0.00189 0.03653 -0.00410 17 2S 0.00007 0.00234 0.00498 0.00555 -0.00042 18 3 C 1S 0.70578 -0.00294 -0.00165 -0.08871 0.03704 19 2S 0.03592 0.00415 0.00296 0.16906 -0.07036 20 2PX -0.00003 -0.00144 -0.00133 0.01604 -0.00612 21 2PY -0.00023 -0.00029 0.00161 -0.02716 0.01555 22 2PZ -0.00036 -0.00254 -0.00171 -0.04993 0.00422 23 3S -0.01764 0.00360 -0.01368 0.10397 -0.05007 24 3PX -0.00065 -0.00197 -0.00431 -0.00108 0.00091 25 3PY 0.00371 -0.00016 0.00224 -0.00087 0.00417 26 3PZ 0.00321 -0.00006 0.00852 -0.00060 0.00030 27 4XX -0.00645 0.00005 0.00048 -0.00768 0.00306 28 4YY -0.00612 -0.00007 -0.00037 0.00260 -0.00121 29 4ZZ -0.00634 -0.00005 0.00004 0.00071 0.00150 30 4XY -0.00003 0.00002 -0.00006 -0.00028 0.00039 31 4XZ -0.00014 0.00041 0.00044 -0.00505 0.00238 32 4YZ -0.00012 -0.00004 -0.00021 -0.00003 -0.00040 33 4 H 1S -0.00026 0.00064 0.00046 0.03299 -0.01898 34 2S 0.00062 0.00020 -0.00139 0.00062 -0.00501 35 5 C 1S -0.69847 -0.00294 0.00164 -0.08871 0.03711 36 2S -0.03556 0.00415 -0.00296 0.16907 -0.07051 37 2PX 0.00003 -0.00144 0.00133 0.01605 -0.00614 38 2PY -0.00023 0.00029 0.00161 0.02717 -0.01546 39 2PZ 0.00036 -0.00254 0.00170 -0.04992 0.00429 40 3S 0.01755 0.00363 0.01367 0.10398 -0.05015 41 3PX 0.00065 -0.00197 0.00431 -0.00108 0.00091 42 3PY 0.00372 0.00017 0.00225 0.00088 -0.00414 43 3PZ -0.00319 -0.00007 -0.00852 -0.00060 0.00028 44 4XX 0.00638 0.00005 -0.00048 -0.00768 0.00306 45 4YY 0.00605 -0.00007 0.00037 0.00260 -0.00120 46 4ZZ 0.00628 -0.00005 -0.00004 0.00071 0.00150 47 4XY -0.00003 -0.00002 -0.00006 0.00028 -0.00039 48 4XZ 0.00014 0.00041 -0.00044 -0.00506 0.00238 49 4YZ -0.00012 0.00004 -0.00021 0.00003 0.00040 50 6 H 1S 0.00026 0.00064 -0.00046 0.03299 -0.01902 51 2S -0.00061 0.00020 0.00139 0.00062 -0.00501 52 7 C 1S 0.01118 -0.00369 0.00443 -0.09083 0.01586 53 2S 0.00049 0.00495 -0.00215 0.16809 -0.03184 54 2PX 0.00004 -0.00353 0.00373 0.01251 -0.01488 55 2PY 0.00006 0.00138 0.00038 0.04687 -0.01145 56 2PZ 0.00007 -0.00064 0.00088 0.01572 -0.02442 57 3S -0.00379 0.00911 -0.03131 0.13292 -0.01764 58 3PX 0.00006 0.00097 0.00442 0.00266 -0.00133 59 3PY -0.00125 0.00377 -0.01507 0.01501 -0.00021 60 3PZ -0.00117 -0.00259 -0.00051 -0.00456 -0.00948 61 4XX -0.00010 0.00059 -0.00059 -0.00464 0.00179 62 4YY 0.00001 -0.00029 0.00085 0.00072 -0.00043 63 4ZZ 0.00014 -0.00018 0.00066 -0.00111 -0.00033 64 4XY -0.00007 -0.00016 0.00034 0.00211 -0.00114 65 4XZ -0.00007 0.00017 -0.00015 -0.00562 0.00296 66 4YZ 0.00006 -0.00008 -0.00008 0.00242 -0.00232 67 8 H 1S -0.00002 0.00121 -0.00189 0.03653 -0.00419 68 2S -0.00007 0.00234 -0.00498 0.00554 -0.00044 69 9 C 1S 0.00016 -0.00085 -0.00031 -0.08456 0.01848 70 2S -0.00020 0.00333 0.00361 0.15921 -0.03364 71 2PX 0.00003 -0.00156 -0.00103 -0.02864 -0.00382 72 2PY -0.00003 -0.00054 0.00066 -0.02143 0.00557 73 2PZ -0.00010 0.00008 -0.00029 0.02455 -0.01101 74 3S 0.00046 -0.00491 -0.01868 0.11169 -0.03621 75 3PX 0.00002 0.00449 0.01014 -0.00108 0.00071 76 3PY -0.00024 -0.00009 0.00685 -0.00452 -0.00008 77 3PZ 0.00046 -0.00050 -0.00078 0.00214 -0.00311 78 4XX -0.00004 0.00015 0.00007 -0.00066 0.00098 79 4YY -0.00005 0.00036 0.00005 0.00163 -0.00027 80 4ZZ -0.00005 0.00028 0.00026 -0.00070 0.00011 81 4XY 0.00000 0.00014 -0.00025 -0.00002 0.00013 82 4XZ -0.00004 0.00009 0.00021 -0.00268 0.00093 83 4YZ -0.00006 0.00006 0.00010 0.00012 0.00003 84 10 C 1S -0.00016 -0.00085 0.00031 -0.08456 0.01857 85 2S 0.00020 0.00333 -0.00361 0.15920 -0.03382 86 2PX -0.00003 -0.00156 0.00103 -0.02865 -0.00376 87 2PY -0.00003 0.00054 0.00066 0.02142 -0.00549 88 2PZ 0.00010 0.00008 0.00029 0.02454 -0.01104 89 3S -0.00046 -0.00490 0.01869 0.11171 -0.03632 90 3PX -0.00002 0.00448 -0.01015 -0.00109 0.00070 91 3PY -0.00024 0.00010 0.00684 0.00453 0.00011 92 3PZ -0.00046 -0.00050 0.00077 0.00214 -0.00312 93 4XX 0.00004 0.00015 -0.00007 -0.00066 0.00097 94 4YY 0.00005 0.00036 -0.00005 0.00163 -0.00026 95 4ZZ 0.00005 0.00028 -0.00026 -0.00070 0.00011 96 4XY 0.00000 -0.00014 -0.00025 0.00002 -0.00013 97 4XZ 0.00004 0.00009 -0.00021 -0.00268 0.00094 98 4YZ -0.00006 -0.00006 0.00010 -0.00012 -0.00003 99 11 H 1S 0.00001 0.00104 0.00151 0.03861 -0.00538 100 2S 0.00028 -0.00006 -0.00019 0.00533 0.00196 101 12 H 1S 0.00008 0.00019 -0.00012 0.03911 -0.01258 102 2S 0.00011 -0.00148 0.00271 0.00370 -0.00262 103 13 H 1S -0.00001 0.00104 -0.00151 0.03860 -0.00544 104 2S -0.00028 -0.00005 0.00018 0.00532 0.00194 105 14 H 1S -0.00008 0.00019 0.00012 0.03911 -0.01252 106 2S -0.00012 -0.00148 -0.00271 0.00370 -0.00262 107 15 C 1S 0.00000 -0.07988 -0.00001 0.02197 0.11112 108 2S 0.00000 0.15525 0.00003 -0.04501 -0.23245 109 2PX 0.00000 0.06176 -0.00001 -0.00341 0.00631 110 2PY -0.00006 0.00002 0.11870 -0.00001 -0.00001 111 2PZ 0.00000 -0.05191 0.00004 0.00896 -0.00003 112 3S 0.00001 0.02989 0.00001 -0.02630 -0.16735 113 3PX 0.00001 -0.01001 0.00000 0.00120 0.00993 114 3PY 0.00001 0.00000 0.00758 0.00000 0.00000 115 3PZ 0.00000 0.01080 0.00001 0.00016 -0.00722 116 4XX 0.00000 0.00037 0.00000 0.00139 0.00445 117 4YY 0.00000 0.00682 0.00002 -0.00146 -0.00267 118 4ZZ 0.00000 -0.00282 -0.00001 0.00069 0.00304 119 4XY -0.00001 0.00000 0.01747 0.00000 0.00000 120 4XZ 0.00000 -0.00829 0.00001 0.00053 -0.00389 121 4YZ -0.00004 0.00000 -0.01517 0.00000 0.00000 122 16 C 1S 0.00006 -0.05744 0.04431 -0.03169 -0.12313 123 2S 0.00052 0.10756 -0.08896 0.06283 0.24772 124 2PX -0.00001 -0.06130 0.06199 0.02211 -0.01257 125 2PY -0.00003 0.00917 0.04489 0.01630 0.06828 126 2PZ 0.00022 0.03822 -0.03869 0.00385 -0.01607 127 3S -0.00405 0.03821 0.01246 0.04073 0.18010 128 3PX 0.00115 0.00439 -0.02155 0.00501 0.00710 129 3PY -0.00209 -0.00009 0.02014 0.00294 0.00918 130 3PZ -0.00226 -0.00358 0.02660 0.00092 -0.00680 131 4XX 0.00012 0.00486 -0.00752 -0.00209 -0.00923 132 4YY 0.00011 -0.00086 0.00789 0.00163 0.00708 133 4ZZ 0.00015 -0.00250 -0.00020 -0.00119 -0.00869 134 4XY -0.00004 0.00223 -0.00624 -0.00032 -0.00027 135 4XZ 0.00006 -0.01024 0.01045 0.00113 -0.00429 136 4YZ -0.00004 -0.00061 0.00295 0.00116 0.00268 137 17 C 1S -0.00006 -0.05743 -0.04432 -0.03170 -0.12315 138 2S -0.00052 0.10754 0.08897 0.06284 0.24776 139 2PX 0.00001 -0.06128 -0.06200 0.02212 -0.01255 140 2PY -0.00003 -0.00923 0.04484 -0.01629 -0.06825 141 2PZ -0.00023 0.03819 0.03873 0.00384 -0.01613 142 3S 0.00406 0.03822 -0.01246 0.04075 0.18017 143 3PX -0.00116 0.00438 0.02155 0.00502 0.00711 144 3PY -0.00210 0.00008 0.02017 -0.00293 -0.00918 145 3PZ 0.00227 -0.00357 -0.02658 0.00091 -0.00680 146 4XX -0.00012 0.00486 0.00752 -0.00209 -0.00923 147 4YY -0.00011 -0.00086 -0.00789 0.00163 0.00708 148 4ZZ -0.00015 -0.00249 0.00021 -0.00119 -0.00869 149 4XY -0.00004 -0.00222 -0.00623 0.00032 0.00028 150 4XZ -0.00006 -0.01023 -0.01046 0.00114 -0.00428 151 4YZ -0.00004 0.00061 0.00294 -0.00116 -0.00267 152 18 H 1S 0.00000 0.02596 0.00000 -0.00898 -0.07149 153 2S 0.00000 -0.00139 0.00000 -0.00066 -0.01504 154 19 H 1S -0.00012 0.01414 -0.01661 0.01901 0.07069 155 2S -0.00109 -0.00286 0.00872 0.00448 0.01232 156 20 H 1S 0.00012 0.01414 0.01661 0.01902 0.07072 157 2S 0.00109 -0.00285 -0.00872 0.00448 0.01233 158 21 H 1S 0.00000 0.02561 0.00000 -0.01233 -0.07354 159 2S 0.00000 0.00167 0.00000 -0.00222 -0.01577 160 22 O 1S -0.00001 -0.13132 -0.15221 0.01324 0.01694 161 2S 0.00002 0.28358 0.33345 -0.02972 -0.03936 162 2PX -0.00008 0.02314 0.03144 0.02312 0.11900 163 2PY 0.00004 -0.08284 -0.05774 0.01072 0.03236 164 2PZ -0.00006 -0.00804 -0.01352 -0.01013 -0.09003 165 3S -0.00097 0.29341 0.36299 -0.03457 -0.04635 166 3PX -0.00027 0.00977 0.02498 0.01004 0.05463 167 3PY 0.00018 -0.05276 -0.03707 0.00574 0.01504 168 3PZ 0.00034 -0.00261 -0.01087 -0.00490 -0.04231 169 4XX -0.00012 -0.00076 0.00101 0.00171 0.00425 170 4YY -0.00008 0.00683 -0.00058 -0.00120 -0.00545 171 4ZZ -0.00006 -0.00564 -0.00501 0.00069 0.00082 172 4XY 0.00002 -0.00024 -0.00189 -0.00235 -0.01130 173 4XZ 0.00001 -0.00739 -0.00790 -0.00014 -0.00349 174 4YZ -0.00004 -0.00179 -0.00030 0.00131 0.00885 175 23 O 1S 0.00001 -0.13135 0.15219 0.01324 0.01693 176 2S -0.00001 0.28364 -0.33340 -0.02971 -0.03934 177 2PX 0.00008 0.02313 -0.03143 0.02311 0.11899 178 2PY 0.00004 0.08287 -0.05774 -0.01070 -0.03225 179 2PZ 0.00006 -0.00798 0.01349 -0.01013 -0.09006 180 3S 0.00095 0.29347 -0.36293 -0.03455 -0.04633 181 3PX 0.00027 0.00976 -0.02496 0.01004 0.05463 182 3PY 0.00017 0.05277 -0.03708 -0.00573 -0.01499 183 3PZ -0.00034 -0.00257 0.01084 -0.00491 -0.04232 184 4XX 0.00012 -0.00076 -0.00101 0.00171 0.00425 185 4YY 0.00008 0.00683 0.00058 -0.00119 -0.00544 186 4ZZ 0.00006 -0.00564 0.00500 0.00069 0.00081 187 4XY 0.00002 0.00024 -0.00190 0.00235 0.01130 188 4XZ -0.00001 -0.00739 0.00789 -0.00013 -0.00348 189 4YZ -0.00004 0.00180 -0.00030 -0.00131 -0.00886 16 17 18 19 20 O O O O O Eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 1 1 C 1S 0.01103 -0.12390 -0.00152 -0.02181 0.01570 2 2S -0.02081 0.23967 0.00195 0.04628 -0.03179 3 2PX 0.06235 0.01538 -0.01293 -0.01078 0.10250 4 2PY 0.01195 -0.00631 -0.00308 -0.00908 0.00173 5 2PZ -0.08717 0.01706 -0.01472 0.08068 -0.11932 6 3S -0.02211 0.20593 0.00962 0.03957 -0.03925 7 3PX 0.00925 0.00467 0.00046 -0.00242 0.02571 8 3PY 0.00872 -0.00101 -0.00442 0.00061 0.00181 9 3PZ -0.01459 -0.00513 -0.00540 0.03027 -0.02563 10 4XX 0.00530 -0.00572 -0.00118 -0.00420 0.00584 11 4YY -0.00061 -0.00087 0.00025 0.00047 -0.00066 12 4ZZ -0.00216 -0.00183 0.00006 0.00126 -0.00270 13 4XY -0.00503 -0.00279 0.00153 0.00077 -0.00342 14 4XZ -0.00190 -0.00629 0.00127 -0.00258 -0.00356 15 4YZ 0.00747 -0.00263 0.00131 -0.00314 0.00504 16 2 H 1S -0.00341 0.07741 0.00099 0.00893 -0.01363 17 2S -0.00311 0.01772 -0.00198 -0.00001 -0.00606 18 3 C 1S 0.10552 -0.06173 0.01037 -0.04825 0.06795 19 2S -0.20459 0.12339 -0.01952 0.09712 -0.13919 20 2PX 0.01065 0.01772 -0.00486 0.00426 0.01025 21 2PY 0.04992 0.07447 0.00352 0.06148 -0.08816 22 2PZ 0.00654 -0.05552 -0.00773 -0.01190 0.01804 23 3S -0.15029 0.07048 -0.02028 0.07893 -0.10258 24 3PX 0.00682 -0.00372 -0.00245 -0.00674 0.01059 25 3PY 0.00509 0.02470 -0.00037 0.01358 -0.03383 26 3PZ -0.00491 0.00771 -0.00078 0.00897 -0.01494 27 4XX 0.00941 -0.00362 0.00080 -0.00266 0.00419 28 4YY -0.00471 -0.00601 -0.00045 -0.00454 0.00608 29 4ZZ 0.00314 0.00503 0.00098 0.00131 -0.00268 30 4XY 0.00103 0.00111 0.00051 -0.00034 0.00195 31 4XZ 0.00326 -0.00521 0.00099 -0.00349 0.00319 32 4YZ -0.00165 -0.00482 0.00013 0.00011 0.00028 33 4 H 1S -0.05941 0.03579 -0.00814 0.04631 -0.06833 34 2S -0.01145 0.00167 -0.00220 0.01676 -0.02104 35 5 C 1S 0.10554 0.06166 0.01031 0.04819 -0.06799 36 2S -0.20464 -0.12324 -0.01941 -0.09700 0.13928 37 2PX 0.01064 -0.01775 -0.00486 -0.00430 -0.01025 38 2PY -0.04989 0.07449 -0.00359 0.06160 -0.08809 39 2PZ 0.00655 0.05553 -0.00775 0.01200 -0.01799 40 3S -0.15032 -0.07037 -0.02019 -0.07883 0.10266 41 3PX 0.00683 0.00371 -0.00246 0.00673 -0.01060 42 3PY -0.00507 0.02471 0.00035 0.01361 -0.03382 43 3PZ -0.00492 -0.00770 -0.00078 -0.00894 0.01496 44 4XX 0.00941 0.00361 0.00080 0.00265 -0.00419 45 4YY -0.00471 0.00602 -0.00045 0.00454 -0.00608 46 4ZZ 0.00314 -0.00503 0.00098 -0.00131 0.00267 47 4XY -0.00103 0.00111 -0.00051 -0.00034 0.00195 48 4XZ 0.00326 0.00521 0.00098 0.00349 -0.00319 49 4YZ 0.00165 -0.00482 -0.00013 0.00011 0.00027 50 6 H 1S -0.05942 -0.03575 -0.00809 -0.04626 0.06838 51 2S -0.01145 -0.00166 -0.00218 -0.01675 0.02106 52 7 C 1S 0.01107 0.12388 -0.00156 0.02191 -0.01565 53 2S -0.02090 -0.23962 0.00203 -0.04647 0.03167 54 2PX 0.06236 -0.01539 -0.01294 0.01082 -0.10252 55 2PY -0.01192 -0.00631 0.00307 -0.00897 0.00172 56 2PZ -0.08717 -0.01701 -0.01463 -0.08065 0.11932 57 3S -0.02218 -0.20588 0.00969 -0.03975 0.03914 58 3PX 0.00925 -0.00468 0.00046 0.00244 -0.02571 59 3PY -0.00871 -0.00102 0.00441 0.00066 0.00182 60 3PZ -0.01460 0.00514 -0.00537 -0.03025 0.02564 61 4XX 0.00530 0.00572 -0.00119 0.00420 -0.00584 62 4YY -0.00060 0.00087 0.00025 -0.00047 0.00066 63 4ZZ -0.00217 0.00183 0.00006 -0.00126 0.00271 64 4XY 0.00503 -0.00279 -0.00153 0.00077 -0.00342 65 4XZ -0.00189 0.00629 0.00127 0.00258 0.00355 66 4YZ -0.00747 -0.00263 -0.00131 -0.00314 0.00504 67 8 H 1S -0.00344 -0.07740 0.00102 -0.00904 0.01357 68 2S -0.00312 -0.01772 -0.00197 -0.00004 0.00603 69 9 C 1S -0.11109 -0.06731 0.01409 0.02048 -0.09672 70 2S 0.21369 0.13042 -0.02733 -0.04283 0.19515 71 2PX 0.01411 -0.03467 -0.02026 0.00106 0.01591 72 2PY -0.04115 0.06600 0.00623 -0.02142 0.09907 73 2PZ -0.01701 0.02930 -0.00557 0.01889 -0.01441 74 3S 0.18817 0.10649 -0.03259 -0.03198 0.19528 75 3PX 0.00266 -0.00148 -0.00843 -0.00197 0.00846 76 3PY -0.00643 0.01460 -0.00034 -0.00738 0.04105 77 3PZ -0.00655 0.00423 -0.00397 0.00842 -0.01205 78 4XX -0.00341 0.00307 0.00112 -0.00029 0.00158 79 4YY 0.00371 -0.00773 -0.00072 0.00241 -0.01101 80 4ZZ -0.00247 0.00273 -0.00004 -0.00013 0.00307 81 4XY 0.00109 -0.00285 -0.00008 -0.00008 0.00198 82 4XZ 0.00290 -0.00353 -0.00016 -0.00192 0.00318 83 4YZ -0.00099 0.00234 0.00004 0.00166 -0.00179 84 10 C 1S -0.11106 0.06734 0.01411 -0.02052 0.09669 85 2S 0.21363 -0.13049 -0.02736 0.04291 -0.19510 86 2PX 0.01410 0.03464 -0.02025 -0.00098 -0.01593 87 2PY 0.04118 0.06600 -0.00623 -0.02133 0.09911 88 2PZ -0.01703 -0.02928 -0.00554 -0.01893 0.01434 89 3S 0.18811 -0.10654 -0.03260 0.03204 -0.19522 90 3PX 0.00266 0.00147 -0.00843 0.00199 -0.00848 91 3PY 0.00644 0.01460 0.00034 -0.00735 0.04106 92 3PZ -0.00656 -0.00422 -0.00397 -0.00843 0.01202 93 4XX -0.00342 -0.00307 0.00112 0.00028 -0.00158 94 4YY 0.00371 0.00773 -0.00071 -0.00241 0.01101 95 4ZZ -0.00246 -0.00272 -0.00004 0.00013 -0.00307 96 4XY -0.00109 -0.00286 0.00008 -0.00008 0.00197 97 4XZ 0.00290 0.00353 -0.00017 0.00192 -0.00318 98 4YZ 0.00099 0.00234 -0.00004 0.00167 -0.00179 99 11 H 1S 0.07052 0.04259 -0.00507 -0.02926 0.09348 100 2S 0.01619 0.01032 0.00164 -0.01496 0.03363 101 12 H 1S 0.06640 -0.04252 -0.01692 0.01525 -0.09011 102 2S 0.01590 -0.00793 -0.00462 0.00609 -0.03390 103 13 H 1S 0.07051 -0.04261 -0.00510 0.02929 -0.09346 104 2S 0.01618 -0.01033 0.00161 0.01498 -0.03362 105 14 H 1S 0.06643 0.04251 -0.01692 -0.01522 0.09014 106 2S 0.01590 0.00793 -0.00462 -0.00607 0.03392 107 15 C 1S -0.01310 -0.00009 -0.12950 -0.00003 0.00001 108 2S 0.02702 0.00018 0.27384 0.00007 -0.00003 109 2PX -0.00469 -0.00001 -0.06929 -0.00004 0.00000 110 2PY 0.00000 -0.02460 -0.00007 0.17902 0.08458 111 2PZ -0.00582 0.00000 0.05818 0.00009 0.00003 112 3S 0.02160 0.00014 0.25665 0.00007 -0.00003 113 3PX -0.00237 -0.00001 -0.02512 -0.00001 0.00000 114 3PY 0.00000 -0.00366 -0.00002 0.04776 0.02281 115 3PZ -0.00030 0.00001 0.02433 0.00003 0.00000 116 4XX -0.00119 0.00000 0.00101 0.00000 0.00000 117 4YY 0.00044 0.00000 -0.01351 0.00001 0.00001 118 4ZZ -0.00045 0.00000 0.00235 -0.00001 0.00000 119 4XY 0.00000 -0.00195 0.00000 0.01223 0.00528 120 4XZ -0.00005 0.00000 0.00742 0.00001 0.00000 121 4YZ 0.00000 0.00245 0.00000 -0.01122 -0.00581 122 16 C 1S 0.00787 0.01815 -0.06628 -0.09275 -0.03782 123 2S -0.01549 -0.03217 0.13475 0.19127 0.07538 124 2PX 0.00462 -0.01888 0.09371 -0.01221 -0.00843 125 2PY -0.00593 0.02239 0.14828 -0.12995 -0.05219 126 2PZ -0.00979 -0.00171 -0.06796 -0.03341 -0.00090 127 3S -0.01420 -0.05269 0.12270 0.18550 0.09412 128 3PX 0.00315 -0.00483 0.02769 0.01285 -0.00879 129 3PY -0.00036 -0.00637 0.02746 -0.02762 -0.00637 130 3PZ -0.00365 -0.01075 -0.01665 -0.01606 0.00817 131 4XX 0.00173 0.00072 -0.01365 -0.00238 -0.00166 132 4YY -0.00035 0.00131 0.00686 -0.00489 -0.00206 133 4ZZ -0.00055 0.00018 -0.00460 -0.00201 0.00029 134 4XY -0.00026 0.00183 -0.00814 0.00165 0.00135 135 4XZ -0.00015 -0.00089 0.00554 -0.00671 -0.00252 136 4YZ -0.00008 -0.00053 0.00646 0.00632 0.00120 137 17 C 1S 0.00787 -0.01800 -0.06631 0.09269 0.03783 138 2S -0.01548 0.03186 0.13482 -0.19116 -0.07541 139 2PX 0.00462 0.01894 0.09372 0.01229 0.00843 140 2PY 0.00594 0.02248 -0.14816 -0.13008 -0.05215 141 2PZ -0.00979 0.00175 -0.06809 0.03329 0.00085 142 3S -0.01418 0.05247 0.12278 -0.18541 -0.09416 143 3PX 0.00316 0.00483 0.02770 -0.01283 0.00880 144 3PY 0.00036 -0.00635 -0.02744 -0.02766 -0.00637 145 3PZ -0.00366 0.01075 -0.01668 0.01604 -0.00818 146 4XX 0.00173 -0.00070 -0.01365 0.00237 0.00167 147 4YY -0.00035 -0.00132 0.00687 0.00489 0.00206 148 4ZZ -0.00055 -0.00017 -0.00461 0.00201 -0.00029 149 4XY 0.00026 0.00183 0.00813 0.00165 0.00135 150 4XZ -0.00015 0.00091 0.00554 0.00671 0.00252 151 4YZ 0.00008 -0.00053 -0.00645 0.00632 0.00120 152 18 H 1S 0.00416 0.00006 0.11929 0.00003 -0.00001 153 2S -0.00162 0.00001 0.03569 0.00001 0.00000 154 19 H 1S 0.00054 -0.02212 0.04585 0.12545 0.04329 155 2S 0.00316 -0.01248 0.01228 0.05474 0.01741 156 20 H 1S 0.00055 0.02204 0.04589 -0.12542 -0.04329 157 2S 0.00315 0.01246 0.01230 -0.05473 -0.01740 158 21 H 1S 0.01048 0.00006 0.12088 0.00003 -0.00002 159 2S 0.00246 0.00001 0.03935 0.00001 -0.00001 160 22 O 1S -0.00350 0.01161 0.07012 -0.02668 -0.01413 161 2S 0.00730 -0.02483 -0.16310 0.06192 0.03045 162 2PX -0.01768 0.02069 -0.08183 -0.16457 -0.08241 163 2PY -0.00470 0.00887 -0.08446 -0.04603 -0.02256 164 2PZ 0.00460 -0.00716 0.06405 0.13013 0.05175 165 3S 0.01258 -0.03961 -0.21688 0.08252 0.05538 166 3PX -0.00718 0.00630 -0.03375 -0.07828 -0.03587 167 3PY -0.00314 0.00632 -0.04634 -0.02010 -0.01263 168 3PZ 0.00074 -0.00304 0.02667 0.06359 0.02137 169 4XX -0.00090 0.00178 -0.00005 -0.00573 -0.00337 170 4YY 0.00045 0.00016 0.00991 0.00313 0.00073 171 4ZZ -0.00048 0.00122 0.00072 -0.00229 -0.00165 172 4XY 0.00150 -0.00062 0.00257 0.00660 0.00300 173 4XZ -0.00034 -0.00008 -0.00063 0.00469 0.00110 174 4YZ -0.00049 0.00043 -0.00298 -0.00546 -0.00214 175 23 O 1S -0.00350 -0.01162 0.07011 0.02672 0.01411 176 2S 0.00731 0.02485 -0.16306 -0.06203 -0.03040 177 2PX -0.01768 -0.02087 -0.08190 0.16456 0.08243 178 2PY 0.00469 0.00891 0.08441 -0.04583 -0.02252 179 2PZ 0.00461 0.00731 0.06418 -0.13015 -0.05179 180 3S 0.01258 0.03963 -0.21683 -0.08269 -0.05531 181 3PX -0.00718 -0.00638 -0.03379 0.07828 0.03589 182 3PY 0.00313 0.00634 0.04632 -0.02000 -0.01261 183 3PZ 0.00075 0.00312 0.02673 -0.06361 -0.02139 184 4XX -0.00090 -0.00178 -0.00005 0.00573 0.00336 185 4YY 0.00045 -0.00015 0.00991 -0.00312 -0.00073 186 4ZZ -0.00048 -0.00122 0.00072 0.00228 0.00164 187 4XY -0.00150 -0.00064 -0.00257 0.00661 0.00300 188 4XZ -0.00034 0.00008 -0.00063 -0.00469 -0.00110 189 4YZ 0.00049 0.00044 0.00299 -0.00547 -0.00214 21 22 23 24 25 O O O O O Eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 1 1 C 1S -0.10084 0.01478 0.00149 0.01448 0.05958 2 2S 0.20307 -0.03034 0.00004 -0.03195 -0.12315 3 2PX -0.00694 -0.01882 -0.04349 -0.00764 0.01702 4 2PY 0.07470 0.05320 0.11725 -0.15962 -0.11552 5 2PZ -0.01074 -0.02553 -0.03138 -0.01359 0.08137 6 3S 0.19216 -0.03257 -0.01028 -0.03562 -0.13626 7 3PX -0.00494 -0.01290 -0.01391 -0.00788 0.00492 8 3PY 0.03144 0.02556 0.05355 -0.06695 -0.04922 9 3PZ -0.01441 -0.01072 -0.00863 -0.00705 0.04450 10 4XX -0.00773 0.00093 0.00263 0.00157 0.00705 11 4YY 0.00375 -0.00044 0.00159 -0.00182 -0.01072 12 4ZZ -0.00788 0.00349 0.00127 -0.00034 0.01049 13 4XY -0.00199 -0.00023 0.00136 0.00079 0.00222 14 4XZ 0.00064 0.00133 -0.00071 0.00196 -0.00449 15 4YZ -0.00010 0.00026 0.00222 -0.00023 -0.00052 16 2 H 1S 0.11535 0.01768 0.06363 -0.09376 -0.12919 17 2S 0.04954 0.01345 0.03823 -0.05356 -0.07944 18 3 C 1S 0.05798 -0.01554 0.00274 0.00828 -0.06580 19 2S -0.11657 0.03214 -0.00937 -0.01914 0.13530 20 2PX 0.04261 -0.03774 -0.08453 0.03663 -0.03244 21 2PY 0.12821 -0.00392 0.06793 -0.10162 0.07790 22 2PZ -0.11154 0.08342 0.09293 -0.11881 0.07785 23 3S -0.10279 0.03803 0.01266 -0.02414 0.13955 24 3PX 0.01499 -0.00979 -0.03363 0.00619 -0.01811 25 3PY 0.02924 0.00215 0.01819 -0.03163 0.02315 26 3PZ -0.03502 0.02527 0.02071 -0.04228 0.04096 27 4XX 0.00365 -0.00094 0.00181 -0.00033 -0.00194 28 4YY -0.00372 0.00210 0.00036 -0.00249 -0.00851 29 4ZZ 0.00651 -0.00110 0.00105 -0.00068 0.00107 30 4XY 0.00237 -0.00095 0.00052 0.00023 -0.00445 31 4XZ 0.00101 -0.00124 0.00110 0.00297 -0.00543 32 4YZ -0.00628 0.00032 -0.00072 0.00208 0.01038 33 4 H 1S -0.06371 0.05188 0.06974 -0.08866 0.12721 34 2S -0.02603 0.03155 0.05310 -0.05636 0.07664 35 5 C 1S 0.05797 -0.01554 0.00275 0.00826 0.06579 36 2S -0.11657 0.03215 -0.00939 -0.01911 -0.13528 37 2PX 0.04264 -0.03775 -0.08454 0.03663 0.03241 38 2PY -0.12818 0.00390 -0.06795 0.10164 0.07798 39 2PZ -0.11157 0.08342 0.09292 -0.11877 -0.07787 40 3S -0.10280 0.03800 0.01265 -0.02412 -0.13955 41 3PX 0.01500 -0.00979 -0.03363 0.00619 0.01809 42 3PY -0.02924 -0.00216 -0.01820 0.03163 0.02318 43 3PZ -0.03503 0.02529 0.02070 -0.04226 -0.04096 44 4XX 0.00365 -0.00094 0.00181 -0.00034 0.00194 45 4YY -0.00373 0.00210 0.00036 -0.00249 0.00851 46 4ZZ 0.00651 -0.00110 0.00105 -0.00068 -0.00106 47 4XY -0.00238 0.00095 -0.00052 -0.00023 -0.00446 48 4XZ 0.00101 -0.00124 0.00110 0.00297 0.00543 49 4YZ 0.00628 -0.00032 0.00072 -0.00208 0.01038 50 6 H 1S -0.06371 0.05188 0.06974 -0.08864 -0.12723 51 2S -0.02603 0.03154 0.05310 -0.05635 -0.07666 52 7 C 1S -0.10084 0.01477 0.00148 0.01449 -0.05959 53 2S 0.20306 -0.03034 0.00005 -0.03197 0.12317 54 2PX -0.00698 -0.01877 -0.04346 -0.00763 -0.01709 55 2PY -0.07469 -0.05317 -0.11730 0.15964 -0.11547 56 2PZ -0.01077 -0.02554 -0.03144 -0.01352 -0.08150 57 3S 0.19214 -0.03253 -0.01024 -0.03564 0.13629 58 3PX -0.00495 -0.01288 -0.01390 -0.00788 -0.00495 59 3PY -0.03144 -0.02553 -0.05356 0.06695 -0.04918 60 3PZ -0.01443 -0.01072 -0.00866 -0.00703 -0.04454 61 4XX -0.00773 0.00093 0.00263 0.00157 -0.00706 62 4YY 0.00375 -0.00044 0.00159 -0.00182 0.01073 63 4ZZ -0.00788 0.00349 0.00126 -0.00033 -0.01048 64 4XY 0.00200 0.00023 -0.00135 -0.00080 0.00222 65 4XZ 0.00064 0.00133 -0.00071 0.00196 0.00448 66 4YZ 0.00011 -0.00026 -0.00222 0.00023 -0.00051 67 8 H 1S 0.11535 0.01766 0.06367 -0.09378 0.12920 68 2S 0.04954 0.01344 0.03826 -0.05356 0.07945 69 9 C 1S 0.04077 -0.00131 -0.00372 0.00095 -0.04752 70 2S -0.08214 0.00164 0.00772 -0.00125 0.09587 71 2PX -0.08681 0.01022 0.03340 -0.07374 0.09879 72 2PY 0.08147 0.01673 0.04448 -0.08227 0.03685 73 2PZ 0.06085 -0.06234 -0.08606 0.03154 -0.04220 74 3S -0.08328 0.00636 0.01514 -0.00531 0.13168 75 3PX -0.02813 -0.00113 0.01187 -0.02914 0.04116 76 3PY 0.02396 0.00560 0.01903 -0.03289 0.01688 77 3PZ 0.02050 -0.01964 -0.03447 0.01357 -0.01848 78 4XX 0.00420 -0.00094 -0.00010 -0.00092 0.00007 79 4YY -0.00234 0.00001 0.00068 -0.00016 -0.00787 80 4ZZ 0.00096 0.00153 0.00224 -0.00221 0.00398 81 4XY -0.00385 -0.00091 -0.00169 0.00253 0.00888 82 4XZ -0.00644 0.00252 0.00335 -0.00360 0.00539 83 4YZ 0.00308 -0.00006 0.00064 -0.00211 -0.00430 84 10 C 1S 0.04079 -0.00134 -0.00371 0.00094 0.04752 85 2S -0.08218 0.00169 0.00771 -0.00124 -0.09588 86 2PX -0.08679 0.01025 0.03342 -0.07375 -0.09912 87 2PY -0.08148 -0.01676 -0.04448 0.08223 0.03686 88 2PZ 0.06082 -0.06233 -0.08607 0.03155 0.04186 89 3S -0.08334 0.00642 0.01512 -0.00530 -0.13169 90 3PX -0.02813 -0.00112 0.01187 -0.02914 -0.04130 91 3PY -0.02396 -0.00562 -0.01903 0.03287 0.01689 92 3PZ 0.02050 -0.01966 -0.03449 0.01358 0.01833 93 4XX 0.00420 -0.00095 -0.00010 -0.00091 -0.00008 94 4YY -0.00233 0.00000 0.00068 -0.00016 0.00788 95 4ZZ 0.00095 0.00153 0.00224 -0.00221 -0.00398 96 4XY 0.00386 0.00090 0.00169 -0.00254 0.00888 97 4XZ -0.00644 0.00252 0.00334 -0.00360 -0.00539 98 4YZ -0.00308 0.00006 -0.00063 0.00210 -0.00431 99 11 H 1S -0.04236 0.03727 0.05309 -0.02911 0.06881 100 2S -0.01979 0.03029 0.03422 -0.01947 0.03786 101 12 H 1S -0.04409 -0.00257 0.01107 -0.04429 -0.08914 102 2S -0.02029 0.00025 0.00755 -0.03146 -0.05333 103 13 H 1S -0.04238 0.03729 0.05311 -0.02914 -0.06867 104 2S -0.01979 0.03028 0.03424 -0.01949 -0.03775 105 14 H 1S -0.04407 -0.00259 0.01111 -0.04434 0.08894 106 2S -0.02028 0.00024 0.00756 -0.03149 0.05319 107 15 C 1S -0.00274 -0.01372 -0.00418 -0.00269 0.00001 108 2S 0.00689 0.03057 0.00818 0.00535 -0.00003 109 2PX -0.01751 -0.17233 0.18735 0.05805 0.00002 110 2PY 0.00012 -0.00006 -0.00007 -0.00012 -0.09389 111 2PZ 0.00908 0.06479 0.23447 0.22773 -0.00015 112 3S 0.00802 0.04200 0.00933 0.01713 -0.00003 113 3PX -0.00771 -0.06176 0.07728 0.02621 0.00001 114 3PY 0.00003 -0.00002 -0.00003 -0.00005 -0.03690 115 3PZ 0.00498 0.01472 0.09334 0.09504 -0.00006 116 4XX -0.00102 -0.00252 -0.00391 -0.00495 0.00000 117 4YY 0.00124 -0.00233 -0.00260 -0.00088 0.00001 118 4ZZ -0.00087 0.00140 0.00632 0.00484 0.00000 119 4XY 0.00001 -0.00001 0.00000 0.00000 -0.00379 120 4XZ 0.00201 0.01309 -0.00081 0.00637 0.00000 121 4YZ -0.00001 0.00000 0.00000 0.00000 0.00385 122 16 C 1S 0.01419 -0.00751 -0.00058 0.00062 -0.00019 123 2S -0.03216 0.01494 0.00057 -0.00255 -0.00242 124 2PX 0.03175 0.06646 0.01490 0.06693 0.07019 125 2PY -0.06722 -0.21345 0.00508 -0.09025 -0.00495 126 2PZ 0.01053 -0.13997 0.08133 0.02588 -0.03215 127 3S -0.01584 0.03244 0.00185 0.00830 0.00577 128 3PX 0.00835 0.01846 0.01652 0.02944 0.02370 129 3PY -0.02034 -0.06538 -0.00049 -0.02695 -0.00677 130 3PZ 0.00769 -0.04780 0.03631 0.01618 -0.00014 131 4XX 0.00221 -0.00162 -0.00422 -0.00331 -0.00270 132 4YY -0.00129 0.00173 -0.00025 -0.00056 0.00206 133 4ZZ 0.00221 0.00367 0.00424 0.00578 0.00114 134 4XY 0.00077 0.00427 -0.00020 0.00601 -0.00764 135 4XZ 0.00175 0.00082 -0.00353 -0.00041 0.00402 136 4YZ -0.00104 0.00032 -0.00054 0.00056 0.00346 137 17 C 1S 0.01430 -0.00752 -0.00058 0.00061 0.00021 138 2S -0.03238 0.01495 0.00056 -0.00254 0.00237 139 2PX 0.03179 0.06639 0.01491 0.06686 -0.07011 140 2PY 0.06707 0.21358 -0.00514 0.09024 -0.00505 141 2PZ 0.01062 -0.13981 0.08134 0.02600 0.03214 142 3S -0.01608 0.03245 0.00188 0.00831 -0.00583 143 3PX 0.00835 0.01846 0.01654 0.02942 -0.02366 144 3PY 0.02031 0.06543 0.00045 0.02694 -0.00681 145 3PZ 0.00772 -0.04777 0.03632 0.01622 0.00013 146 4XX 0.00221 -0.00162 -0.00422 -0.00330 0.00270 147 4YY -0.00129 0.00172 -0.00025 -0.00057 -0.00207 148 4ZZ 0.00221 0.00368 0.00423 0.00578 -0.00114 149 4XY -0.00076 -0.00428 0.00020 -0.00602 -0.00764 150 4XZ 0.00176 0.00082 -0.00353 -0.00041 -0.00403 151 4YZ 0.00105 -0.00032 0.00054 -0.00056 0.00346 152 18 H 1S 0.00219 0.03450 0.13880 0.12173 -0.00007 153 2S -0.00302 0.03206 0.08835 0.07175 -0.00005 154 19 H 1S 0.01075 0.13663 -0.02288 0.02966 0.03260 155 2S 0.00684 0.08716 -0.01007 0.01983 0.02623 156 20 H 1S 0.01060 0.13663 -0.02290 0.02962 -0.03261 157 2S 0.00677 0.08714 -0.01008 0.01980 -0.02621 158 21 H 1S 0.00833 0.08403 -0.12206 -0.06047 0.00000 159 2S 0.00400 0.05242 -0.07693 -0.03502 0.00000 160 22 O 1S -0.00911 -0.02369 0.00788 -0.01537 -0.00296 161 2S 0.02238 0.05358 -0.01824 0.03494 0.00592 162 2PX -0.00510 -0.03448 0.12098 0.07575 0.08962 163 2PY 0.03236 0.16774 -0.00891 0.10478 0.01377 164 2PZ 0.01358 -0.03763 0.12120 0.08967 -0.07403 165 3S 0.02513 0.08000 -0.02700 0.05577 0.01811 166 3PX -0.00603 -0.02332 0.06984 0.04061 0.04832 167 3PY 0.01910 0.09918 -0.00624 0.06273 0.00508 168 3PZ 0.00846 -0.01770 0.07188 0.05365 -0.03806 169 4XX 0.00178 0.00587 0.00009 0.00377 0.00002 170 4YY -0.00224 -0.01438 0.00051 -0.00898 -0.00144 171 4ZZ 0.00080 0.00654 0.00040 0.00319 -0.00047 172 4XY 0.00266 0.01005 -0.00846 -0.00177 -0.00391 173 4XZ 0.00017 -0.00429 0.00159 -0.00085 -0.00043 174 4YZ -0.00191 -0.00205 -0.00855 -0.00892 0.00299 175 23 O 1S -0.00908 -0.02370 0.00788 -0.01537 0.00294 176 2S 0.02231 0.05359 -0.01824 0.03494 -0.00587 177 2PX -0.00486 -0.03446 0.12099 0.07570 -0.08975 178 2PY -0.03243 -0.16773 0.00884 -0.10483 0.01370 179 2PZ 0.01337 -0.03775 0.12120 0.08964 0.07408 180 3S 0.02502 0.08000 -0.02700 0.05577 -0.01801 181 3PX -0.00592 -0.02331 0.06985 0.04059 -0.04839 182 3PY -0.01915 -0.09918 0.00620 -0.06276 0.00504 183 3PZ 0.00836 -0.01777 0.07188 0.05363 0.03808 184 4XX 0.00179 0.00588 0.00008 0.00377 -0.00002 185 4YY -0.00224 -0.01439 0.00050 -0.00899 0.00144 186 4ZZ 0.00080 0.00654 0.00041 0.00320 0.00046 187 4XY -0.00265 -0.01005 0.00846 0.00177 -0.00392 188 4XZ 0.00017 -0.00430 0.00159 -0.00085 0.00043 189 4YZ 0.00190 0.00203 0.00855 0.00892 0.00299 26 27 28 29 30 O O O O O Eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39915 1 1 C 1S 0.00149 0.02772 0.00135 0.00250 0.02560 2 2S -0.00080 -0.05675 -0.00186 -0.00401 -0.06153 3 2PX 0.03665 -0.03199 0.08588 -0.15852 -0.06352 4 2PY 0.01719 -0.02662 0.00845 -0.01866 0.27221 5 2PZ 0.08436 -0.00724 -0.04124 0.20379 -0.07376 6 3S -0.01229 -0.08794 -0.00880 -0.01961 -0.08027 7 3PX 0.01718 -0.01039 0.03183 -0.05694 -0.02260 8 3PY 0.01481 0.00014 0.01125 0.00157 0.07582 9 3PZ 0.03531 -0.01838 -0.01020 0.06741 -0.03258 10 4XX 0.00484 0.00072 0.00147 -0.00309 -0.00229 11 4YY -0.00155 -0.00362 -0.00052 -0.00209 0.01246 12 4ZZ -0.00330 0.00675 -0.00118 0.00468 -0.00253 13 4XY -0.00219 0.00125 -0.00281 0.00436 -0.00026 14 4XZ 0.00177 0.00084 0.00120 0.00173 0.00051 15 4YZ -0.00279 0.00098 0.00068 -0.00338 0.00213 16 2 H 1S 0.00083 -0.03959 -0.00066 -0.01340 0.15343 17 2S 0.00024 -0.02767 -0.00349 -0.01282 0.15448 18 3 C 1S 0.00348 -0.02462 0.00014 -0.00463 0.00839 19 2S -0.00900 0.05099 -0.00162 0.00877 -0.02263 20 2PX 0.03957 -0.03562 0.02035 0.01746 -0.09646 21 2PY 0.05643 0.03072 -0.03457 0.17677 0.01484 22 2PZ -0.01217 0.05811 0.07108 -0.16060 0.17348 23 3S -0.00565 0.07289 0.00360 0.01652 -0.03048 24 3PX 0.01874 -0.00450 0.01335 0.00173 -0.02873 25 3PY 0.01494 0.01738 -0.01332 0.06448 0.03418 26 3PZ -0.00465 0.00740 0.02522 -0.06295 0.02984 27 4XX 0.00234 -0.00114 0.00161 -0.00236 -0.00042 28 4YY -0.00099 -0.00238 0.00054 -0.00271 0.00839 29 4ZZ -0.00089 0.00139 -0.00171 0.00324 -0.00302 30 4XY -0.00019 -0.00362 -0.00085 0.00053 -0.00672 31 4XZ -0.00187 -0.00210 -0.00281 0.00193 0.00159 32 4YZ -0.00150 0.00592 0.00016 -0.00164 0.01002 33 4 H 1S -0.00161 0.07064 0.01680 -0.02075 0.10554 34 2S 0.00286 0.05492 0.01642 -0.01924 0.10269 35 5 C 1S 0.00354 0.02462 0.00016 -0.00462 -0.00842 36 2S -0.00913 -0.05099 -0.00167 0.00876 0.02270 37 2PX 0.03963 0.03569 0.02042 0.01751 0.09666 38 2PY -0.05633 0.03085 0.03460 -0.17673 0.01493 39 2PZ -0.01232 -0.05809 0.07092 -0.16065 -0.17370 40 3S -0.00578 -0.07287 0.00350 0.01648 0.03057 41 3PX 0.01876 0.00453 0.01336 0.00174 0.02881 42 3PY -0.01491 0.01742 0.01335 -0.06447 0.03419 43 3PZ -0.00472 -0.00740 0.02521 -0.06296 -0.02991 44 4XX 0.00235 0.00114 0.00161 -0.00236 0.00042 45 4YY -0.00098 0.00237 0.00053 -0.00271 -0.00839 46 4ZZ -0.00089 -0.00139 -0.00171 0.00324 0.00302 47 4XY 0.00018 -0.00362 0.00085 -0.00053 -0.00672 48 4XZ -0.00186 0.00209 -0.00280 0.00193 -0.00159 49 4YZ 0.00152 0.00592 -0.00014 0.00164 0.01002 50 6 H 1S -0.00178 -0.07067 0.01666 -0.02077 -0.10569 51 2S 0.00275 -0.05494 0.01629 -0.01927 -0.10283 52 7 C 1S 0.00142 -0.02772 0.00131 0.00249 -0.02560 53 2S -0.00065 0.05673 -0.00179 -0.00400 0.06154 54 2PX 0.03654 0.03206 0.08591 -0.15855 0.06339 55 2PY -0.01725 -0.02658 -0.00829 0.01852 0.27220 56 2PZ 0.08428 0.00720 -0.04116 0.20378 0.07405 57 3S -0.01212 0.08791 -0.00865 -0.01957 0.08027 58 3PX 0.01714 0.01041 0.03184 -0.05695 0.02257 59 3PY -0.01486 0.00015 -0.01118 -0.00161 0.07577 60 3PZ 0.03523 0.01836 -0.01016 0.06741 0.03264 61 4XX 0.00483 -0.00072 0.00147 -0.00309 0.00228 62 4YY -0.00154 0.00361 -0.00053 -0.00209 -0.01246 63 4ZZ -0.00330 -0.00675 -0.00119 0.00467 0.00254 64 4XY 0.00220 0.00126 0.00282 -0.00436 -0.00027 65 4XZ 0.00179 -0.00083 0.00120 0.00173 -0.00052 66 4YZ 0.00279 0.00099 -0.00068 0.00338 0.00213 67 8 H 1S 0.00093 0.03955 -0.00072 -0.01335 -0.15344 68 2S 0.00029 0.02764 -0.00355 -0.01277 -0.15451 69 9 C 1S -0.00119 -0.00484 0.00272 0.00614 0.00813 70 2S 0.00236 0.00759 -0.00645 -0.01438 -0.01330 71 2PX 0.18494 0.00356 0.00975 0.15769 0.05156 72 2PY 0.00425 0.00038 0.04543 -0.11213 0.01623 73 2PZ 0.18250 -0.06262 0.13098 -0.11242 -0.13117 74 3S 0.00636 0.02261 -0.00299 -0.02463 -0.06434 75 3PX 0.08240 -0.00961 -0.00136 0.06596 0.02050 76 3PY 0.00245 -0.01055 0.01847 -0.05665 0.04179 77 3PZ 0.08247 -0.02300 0.06194 -0.04765 -0.06399 78 4XX 0.00767 -0.00111 0.00465 -0.00090 -0.00383 79 4YY 0.00007 -0.00164 -0.00130 0.00105 0.00522 80 4ZZ -0.00637 0.00150 -0.00425 0.00262 0.00083 81 4XY 0.00095 0.00079 -0.00036 0.00199 -0.00014 82 4XZ 0.00411 0.00214 0.00052 0.00431 0.00579 83 4YZ 0.00199 -0.00485 0.00137 -0.00083 -0.00635 84 10 C 1S -0.00112 0.00484 0.00272 0.00614 -0.00812 85 2S 0.00221 -0.00758 -0.00645 -0.01436 0.01325 86 2PX 0.18470 -0.00351 0.00974 0.15769 -0.05160 87 2PY -0.00402 0.00030 -0.04538 0.11218 0.01604 88 2PZ 0.18256 0.06278 0.13113 -0.11240 0.13077 89 3S 0.00619 -0.02261 -0.00297 -0.02463 0.06426 90 3PX 0.08229 0.00966 -0.00135 0.06598 -0.02053 91 3PY -0.00232 -0.01059 -0.01843 0.05664 0.04172 92 3PZ 0.08251 0.02309 0.06198 -0.04764 0.06380 93 4XX 0.00766 0.00112 0.00465 -0.00091 0.00382 94 4YY 0.00008 0.00163 -0.00131 0.00105 -0.00523 95 4ZZ -0.00637 -0.00150 -0.00426 0.00263 -0.00080 96 4XY -0.00093 0.00079 0.00037 -0.00199 -0.00014 97 4XZ 0.00411 -0.00213 0.00052 0.00431 -0.00578 98 4YZ -0.00199 -0.00485 -0.00138 0.00083 -0.00636 99 11 H 1S -0.10434 0.04533 -0.06516 0.03267 0.07147 100 2S -0.08005 0.04336 -0.04525 0.03587 0.05883 101 12 H 1S 0.13209 0.00652 0.04000 0.03328 0.00449 102 2S 0.09702 0.00151 0.03499 0.03325 0.00059 103 13 H 1S -0.10438 -0.04539 -0.06525 0.03269 -0.07122 104 2S -0.08005 -0.04340 -0.04534 0.03586 -0.05859 105 14 H 1S 0.13225 -0.00642 0.03996 0.03327 -0.00453 106 2S 0.09713 -0.00145 0.03496 0.03325 -0.00063 107 15 C 1S -0.01966 -0.00002 0.01811 0.01217 -0.00003 108 2S 0.04225 0.00004 -0.03669 -0.02627 0.00008 109 2PX -0.07529 -0.00009 0.28439 0.05813 0.00008 110 2PY -0.00025 0.19996 0.00006 0.00011 -0.03949 111 2PZ 0.16649 0.00023 -0.04897 -0.06074 -0.00002 112 3S 0.05163 0.00005 -0.04849 -0.02784 0.00009 113 3PX -0.03058 -0.00004 0.10744 0.02132 0.00003 114 3PY -0.00010 0.09470 0.00002 0.00004 -0.01171 115 3PZ 0.06492 0.00010 -0.02258 -0.01975 0.00000 116 4XX 0.00340 0.00000 -0.01997 -0.00619 0.00001 117 4YY -0.01564 -0.00001 0.02649 0.01445 -0.00002 118 4ZZ 0.01033 0.00000 -0.00577 -0.00731 0.00001 119 4XY -0.00001 0.00634 0.00000 0.00000 -0.00102 120 4XZ 0.00552 0.00001 -0.00845 -0.00037 -0.00001 121 4YZ 0.00000 -0.00861 0.00001 0.00001 0.00335 122 16 C 1S -0.01791 0.03384 0.00131 -0.00309 -0.01513 123 2S 0.04102 -0.06693 -0.00458 0.00219 0.02380 124 2PX -0.08172 -0.15005 0.11138 0.08807 0.02005 125 2PY -0.03009 0.06187 0.00857 0.03318 -0.01401 126 2PZ -0.00887 0.16955 -0.16968 -0.05350 -0.03265 127 3S 0.04772 -0.11258 -0.00817 0.01787 0.10319 128 3PX -0.03783 -0.05298 0.03817 0.03157 0.00151 129 3PY -0.01777 -0.00317 0.00491 0.00919 0.03326 130 3PZ -0.00612 0.05073 -0.06993 -0.01701 -0.00053 131 4XX -0.00350 0.01110 -0.00550 -0.00705 -0.00069 132 4YY 0.00131 -0.00353 0.00269 0.00221 -0.00192 133 4ZZ -0.00073 -0.00322 0.00417 0.00338 0.00016 134 4XY 0.00171 0.01582 -0.00605 -0.00047 -0.00146 135 4XZ -0.00273 -0.00481 0.00129 0.00341 0.00085 136 4YZ -0.00162 -0.01903 0.00419 0.00102 0.00520 137 17 C 1S -0.01787 -0.03384 0.00132 -0.00312 0.01516 138 2S 0.04095 0.06696 -0.00460 0.00224 -0.02385 139 2PX -0.08199 0.14983 0.11133 0.08816 -0.02027 140 2PY 0.03002 0.06210 -0.00843 -0.03308 -0.01371 141 2PZ -0.00867 -0.16950 -0.16971 -0.05362 0.03265 142 3S 0.04761 0.11261 -0.00821 0.01800 -0.10330 143 3PX -0.03795 0.05291 0.03817 0.03158 -0.00161 144 3PY 0.01775 -0.00309 -0.00485 -0.00918 0.03332 145 3PZ -0.00604 -0.05074 -0.06995 -0.01702 0.00056 146 4XX -0.00349 -0.01111 -0.00550 -0.00706 0.00070 147 4YY 0.00130 0.00356 0.00269 0.00222 0.00190 148 4ZZ -0.00073 0.00320 0.00417 0.00339 -0.00015 149 4XY -0.00174 0.01580 0.00604 0.00047 -0.00144 150 4XZ -0.00275 0.00482 0.00130 0.00341 -0.00087 151 4YZ 0.00164 -0.01902 -0.00419 -0.00103 0.00520 152 18 H 1S 0.10876 0.00010 -0.03089 -0.05039 0.00004 153 2S 0.07373 0.00007 -0.01850 -0.04299 0.00001 154 19 H 1S 0.01183 -0.16944 0.08626 0.02644 0.03450 155 2S -0.00536 -0.13588 0.06732 0.01683 0.02586 156 20 H 1S 0.01165 0.16942 0.08625 0.02655 -0.03442 157 2S -0.00547 0.13585 0.06733 0.01693 -0.02575 158 21 H 1S 0.03723 0.00003 -0.18264 -0.04071 0.00000 159 2S 0.02363 0.00002 -0.14252 -0.02899 -0.00002 160 22 O 1S 0.01283 0.01397 -0.01825 -0.01358 -0.00464 161 2S -0.02806 -0.03187 0.04015 0.02820 0.00700 162 2PX 0.10197 -0.21099 -0.17361 -0.09725 0.04012 163 2PY 0.04064 -0.03153 -0.04018 0.03053 0.03167 164 2PZ -0.05626 0.12271 0.13496 0.08744 0.00540 165 3S -0.05899 -0.06584 0.08278 0.06079 0.03278 166 3PX 0.05336 -0.11029 -0.09396 -0.05460 0.02874 167 3PY 0.02219 -0.01002 -0.02096 0.02378 0.01610 168 3PZ -0.02697 0.05920 0.07565 0.05391 0.00572 169 4XX 0.00335 -0.00029 -0.00907 -0.00183 -0.00038 170 4YY -0.00300 0.00177 0.00359 -0.00246 -0.00234 171 4ZZ 0.00416 0.00364 0.00037 -0.00114 -0.00172 172 4XY -0.00360 0.00866 0.00565 0.00419 -0.00131 173 4XZ -0.00331 -0.00153 0.00194 0.00207 0.00115 174 4YZ 0.00106 -0.00500 -0.00651 -0.00349 0.00008 175 23 O 1S 0.01285 -0.01395 -0.01825 -0.01360 0.00471 176 2S -0.02810 0.03182 0.04015 0.02824 -0.00716 177 2PX 0.10166 0.21120 -0.17363 -0.09711 -0.03990 178 2PY -0.04051 -0.03143 0.04000 -0.03068 0.03204 179 2PZ -0.05605 -0.12286 0.13503 0.08734 -0.00555 180 3S -0.05907 0.06573 0.08278 0.06089 -0.03312 181 3PX 0.05321 0.11040 -0.09397 -0.05451 -0.02859 182 3PY -0.02212 -0.00997 0.02086 -0.02386 0.01634 183 3PZ -0.02687 -0.05927 0.07569 0.05385 -0.00582 184 4XX 0.00334 0.00029 -0.00907 -0.00183 0.00038 185 4YY -0.00299 -0.00177 0.00357 -0.00247 0.00237 186 4ZZ 0.00417 -0.00364 0.00038 -0.00113 0.00172 187 4XY 0.00359 0.00867 -0.00566 -0.00419 -0.00130 188 4XZ -0.00331 0.00153 0.00194 0.00206 -0.00115 189 4YZ -0.00105 -0.00500 0.00652 0.00349 0.00008 31 32 33 34 35 O O O O O Eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35580 -0.34228 1 1 C 1S -0.00054 -0.00564 0.00326 -0.00940 -0.00806 2 2S 0.00099 0.01328 -0.00923 0.02425 0.02116 3 2PX -0.01545 0.00804 0.08310 0.09710 -0.00017 4 2PY 0.02190 -0.04080 0.10205 -0.02368 -0.06582 5 2PZ 0.03920 0.05685 0.04986 0.08937 -0.02107 6 3S -0.00241 0.01699 0.01428 0.01036 -0.00229 7 3PX 0.01576 0.00029 0.05613 0.05017 -0.01370 8 3PY 0.01379 0.00062 0.01507 -0.00443 -0.02028 9 3PZ -0.01608 0.02461 0.04586 0.05743 -0.01566 10 4XX -0.00157 -0.00431 -0.00002 -0.00683 -0.00363 11 4YY 0.00227 -0.00309 0.00455 -0.00450 -0.00271 12 4ZZ 0.00011 0.00398 -0.00509 0.00562 0.00426 13 4XY 0.00422 -0.00582 -0.00277 -0.00141 -0.00001 14 4XZ 0.00079 -0.00079 0.00168 -0.00341 -0.00235 15 4YZ -0.00990 0.00391 -0.00156 -0.00227 0.00048 16 2 H 1S 0.01737 -0.02455 0.05551 -0.02413 -0.03345 17 2S 0.01223 -0.03505 0.06527 -0.02439 -0.02833 18 3 C 1S -0.01826 0.00530 0.00572 -0.00735 -0.00685 19 2S 0.04230 -0.01020 -0.00557 0.01774 0.01481 20 2PX 0.07337 0.01524 0.02629 0.12074 0.00688 21 2PY -0.17575 0.16777 0.00666 0.07631 0.00258 22 2PZ -0.12222 0.02294 0.04814 -0.00964 -0.02067 23 3S 0.06738 -0.02136 -0.07668 0.00529 0.02643 24 3PX 0.02903 0.01626 0.01300 0.06313 0.00682 25 3PY -0.04765 0.05175 0.02088 0.02558 0.00110 26 3PZ -0.04614 0.01155 0.04595 0.00417 -0.01406 27 4XX -0.00340 0.00225 0.00141 0.00071 -0.00108 28 4YY 0.00504 -0.00319 0.00417 -0.00071 -0.00255 29 4ZZ -0.00741 0.00514 -0.00321 -0.00141 0.00146 30 4XY 0.00152 -0.00147 0.00231 -0.00173 0.00009 31 4XZ 0.00463 -0.00523 -0.00231 -0.00495 -0.00117 32 4YZ -0.00210 0.00032 0.00177 -0.00138 -0.00043 33 4 H 1S -0.11624 0.05925 0.01320 -0.00104 -0.00282 34 2S -0.11394 0.05878 0.00419 0.00461 -0.00153 35 5 C 1S -0.01825 0.00531 -0.00574 -0.00734 0.00685 36 2S 0.04227 -0.01022 0.00561 0.01773 -0.01481 37 2PX 0.07317 0.01514 -0.02611 0.12074 -0.00684 38 2PY 0.17576 -0.16778 0.00673 -0.07631 0.00242 39 2PZ -0.12188 0.02304 -0.04813 -0.00948 0.02064 40 3S 0.06736 -0.02138 0.07669 0.00523 -0.02640 41 3PX 0.02897 0.01621 -0.01292 0.06316 -0.00679 42 3PY 0.04761 -0.05177 0.02091 -0.02559 0.00104 43 3PZ -0.04609 0.01157 -0.04594 0.00423 0.01403 44 4XX -0.00340 0.00225 -0.00141 0.00071 0.00108 45 4YY 0.00505 -0.00318 -0.00416 -0.00071 0.00254 46 4ZZ -0.00741 0.00514 0.00320 -0.00141 -0.00146 47 4XY -0.00151 0.00148 0.00231 0.00173 0.00010 48 4XZ 0.00463 -0.00523 0.00230 -0.00495 0.00116 49 4YZ 0.00209 -0.00033 0.00177 0.00136 -0.00043 50 6 H 1S -0.11605 0.05935 -0.01325 -0.00095 0.00285 51 2S -0.11375 0.05888 -0.00423 0.00470 0.00157 52 7 C 1S -0.00049 -0.00562 -0.00327 -0.00938 0.00806 53 2S 0.00088 0.01323 0.00925 0.02420 -0.02116 54 2PX -0.01559 0.00790 -0.08295 0.09716 0.00022 55 2PY -0.02229 0.04065 0.10197 0.02350 -0.06573 56 2PZ 0.03901 0.05671 -0.04978 0.08940 0.02113 57 3S -0.00259 0.01691 -0.01425 0.01025 0.00225 58 3PX 0.01570 0.00023 -0.05604 0.05021 0.01371 59 3PY -0.01390 -0.00065 0.01508 0.00436 -0.02028 60 3PZ -0.01616 0.02456 -0.04582 0.05746 0.01569 61 4XX -0.00158 -0.00432 0.00000 -0.00682 0.00364 62 4YY 0.00228 -0.00308 -0.00454 -0.00449 0.00270 63 4ZZ 0.00012 0.00398 0.00509 0.00561 -0.00425 64 4XY -0.00422 0.00582 -0.00277 0.00142 -0.00001 65 4XZ 0.00079 -0.00080 -0.00169 -0.00341 0.00235 66 4YZ 0.00990 -0.00392 -0.00156 0.00227 0.00048 67 8 H 1S 0.01758 -0.02448 -0.05543 -0.02407 0.03335 68 2S 0.01245 -0.03498 -0.06517 -0.02432 0.02821 69 9 C 1S 0.01616 -0.01283 0.00660 0.00103 -0.00458 70 2S -0.03486 0.02972 -0.01210 -0.00554 0.00414 71 2PX 0.08262 -0.09699 0.13190 -0.07337 -0.12329 72 2PY 0.16941 -0.17700 0.00393 0.08670 -0.00081 73 2PZ -0.10819 0.00341 0.15888 -0.07880 -0.09113 74 3S -0.07100 0.03661 -0.04647 0.00549 0.04716 75 3PX 0.05016 -0.04739 0.05926 -0.03989 -0.07236 76 3PY 0.06556 -0.08136 0.01880 0.04064 -0.01402 77 3PZ -0.04370 0.00605 0.06332 -0.03356 -0.03990 78 4XX 0.00112 -0.00762 0.00482 -0.00715 -0.00551 79 4YY -0.00555 0.00533 0.00251 -0.00313 -0.00142 80 4ZZ 0.00949 -0.00152 -0.00687 0.01037 0.00484 81 4XY -0.00031 0.00028 0.00732 -0.00003 -0.00715 82 4XZ 0.00233 -0.00412 0.00381 -0.00404 -0.00454 83 4YZ -0.00074 -0.00037 0.01189 0.00011 -0.00668 84 10 C 1S 0.01617 -0.01283 -0.00661 0.00104 0.00459 85 2S -0.03489 0.02971 0.01211 -0.00557 -0.00417 86 2PX 0.08270 -0.09711 -0.13200 -0.07308 0.12328 87 2PY -0.16941 0.17693 0.00395 -0.08678 -0.00100 88 2PZ -0.10848 0.00319 -0.15904 -0.07859 0.09114 89 3S -0.07103 0.03660 0.04647 0.00540 -0.04718 90 3PX 0.05015 -0.04748 -0.05932 -0.03977 0.07236 91 3PY -0.06558 0.08132 0.01881 -0.04072 -0.01410 92 3PZ -0.04383 0.00594 -0.06341 -0.03345 0.03993 93 4XX 0.00110 -0.00761 -0.00484 -0.00714 0.00552 94 4YY -0.00554 0.00533 -0.00249 -0.00313 0.00139 95 4ZZ 0.00950 -0.00153 0.00687 0.01036 -0.00482 96 4XY 0.00032 -0.00028 0.00731 0.00002 -0.00714 97 4XZ 0.00233 -0.00412 -0.00384 -0.00404 0.00456 98 4YZ 0.00077 0.00037 0.01189 -0.00013 -0.00668 99 11 H 1S 0.08856 -0.02244 -0.11570 0.07501 0.07139 100 2S 0.09354 -0.01847 -0.11086 0.07464 0.06854 101 12 H 1S 0.04054 -0.08076 -0.11250 -0.04861 0.09757 102 2S 0.03418 -0.07644 -0.10902 -0.04713 0.09215 103 13 H 1S 0.08880 -0.02238 0.11573 0.07485 -0.07128 104 2S 0.09374 -0.01843 0.11089 0.07449 -0.06842 105 14 H 1S 0.04069 -0.08074 0.11233 -0.04878 -0.09750 106 2S 0.03429 -0.07643 0.10887 -0.04730 -0.09208 107 15 C 1S -0.02245 -0.02756 0.00003 0.01612 0.00000 108 2S 0.05428 0.06616 -0.00008 -0.04072 0.00000 109 2PX 0.11352 0.13260 -0.00003 0.01652 0.00001 110 2PY 0.00003 0.00001 -0.04816 -0.00006 -0.18311 111 2PZ -0.00602 0.00955 0.00018 0.22078 -0.00009 112 3S 0.06531 0.07418 -0.00009 -0.05054 0.00001 113 3PX 0.04389 0.05034 -0.00004 -0.02437 0.00000 114 3PY 0.00001 0.00001 -0.00490 -0.00004 -0.02565 115 3PZ -0.00566 -0.01112 0.00007 0.07626 -0.00002 116 4XX -0.00113 -0.00203 -0.00001 -0.01537 0.00001 117 4YY -0.00605 -0.01033 0.00001 -0.00067 -0.00001 118 4ZZ 0.00618 0.01056 0.00000 0.01661 0.00000 119 4XY 0.00000 0.00000 -0.01386 0.00001 -0.02049 120 4XZ -0.00656 -0.00837 0.00000 0.00146 -0.00001 121 4YZ -0.00001 -0.00001 -0.00632 0.00000 0.00894 122 16 C 1S 0.00883 0.01298 -0.00690 -0.00101 -0.03570 123 2S -0.02058 -0.02769 0.01621 0.00834 0.07864 124 2PX -0.06654 -0.10561 0.02500 -0.11271 -0.04132 125 2PY -0.14421 -0.18388 0.01390 0.18251 -0.01279 126 2PZ -0.05475 -0.07353 0.12438 -0.10656 0.03562 127 3S -0.04053 -0.05508 0.02511 -0.00668 0.13200 128 3PX -0.03763 -0.04912 0.05822 -0.06364 0.02072 129 3PY -0.02972 -0.04146 0.02551 0.06058 0.03830 130 3PZ -0.01639 -0.03877 0.04737 -0.07601 -0.00091 131 4XX 0.00469 0.01002 -0.00042 -0.00009 0.00043 132 4YY -0.00539 -0.00736 -0.00514 0.00509 -0.00930 133 4ZZ 0.00424 0.00350 0.00590 -0.00896 0.00418 134 4XY -0.00566 -0.00593 -0.00367 0.00151 -0.00531 135 4XZ -0.00536 -0.00647 -0.00270 0.00419 -0.00842 136 4YZ 0.00314 0.00335 -0.00849 -0.00734 0.00320 137 17 C 1S 0.00881 0.01297 0.00688 -0.00101 0.03571 138 2S -0.02056 -0.02767 -0.01615 0.00833 -0.07866 139 2PX -0.06658 -0.10567 -0.02512 -0.11265 0.04136 140 2PY 0.14425 0.18394 0.01341 -0.18249 -0.01266 141 2PZ -0.05471 -0.07351 -0.12457 -0.10648 -0.03558 142 3S -0.04040 -0.05505 -0.02505 -0.00667 -0.13205 143 3PX -0.03765 -0.04916 -0.05831 -0.06355 -0.02069 144 3PY 0.02969 0.04149 0.02538 -0.06061 0.03832 145 3PZ -0.01637 -0.03880 -0.04747 -0.07597 0.00096 146 4XX 0.00469 0.01001 0.00040 -0.00009 -0.00042 147 4YY -0.00539 -0.00736 0.00517 0.00507 0.00928 148 4ZZ 0.00424 0.00350 -0.00593 -0.00894 -0.00418 149 4XY 0.00566 0.00593 -0.00367 -0.00150 -0.00532 150 4XZ -0.00535 -0.00646 0.00271 0.00417 0.00840 151 4YZ -0.00316 -0.00337 -0.00846 0.00737 0.00321 152 18 H 1S 0.03121 0.05561 0.00009 0.13033 -0.00001 153 2S 0.00817 0.04281 0.00010 0.13192 -0.00002 154 19 H 1S 0.06851 0.07617 -0.04616 -0.05892 0.02360 155 2S 0.07624 0.07338 -0.04507 -0.05794 -0.00038 156 20 H 1S 0.06856 0.07625 0.04601 -0.05898 -0.02358 157 2S 0.07627 0.07343 0.04492 -0.05800 0.00041 158 21 H 1S -0.04114 -0.05090 -0.00006 -0.08174 0.00002 159 2S -0.04801 -0.06287 -0.00005 -0.07922 0.00002 160 22 O 1S 0.02621 0.03220 -0.01219 -0.02281 -0.03658 161 2S -0.05164 -0.06569 0.02840 0.04295 0.07398 162 2PX 0.03852 0.05683 -0.16262 -0.07938 -0.09715 163 2PY -0.14465 -0.18245 0.10976 0.12253 0.35722 164 2PZ -0.05149 -0.10035 -0.17344 -0.09435 -0.07107 165 3S -0.12406 -0.14450 0.02834 0.11623 0.14554 166 3PX 0.02592 0.03993 -0.11863 -0.05455 -0.07255 167 3PY -0.08918 -0.11644 0.07490 0.07321 0.23906 168 3PZ -0.03479 -0.06726 -0.11467 -0.06034 -0.04894 169 4XX -0.00164 -0.00342 -0.00368 -0.00873 -0.00238 170 4YY 0.01116 0.01300 -0.00377 -0.00917 -0.01765 171 4ZZ 0.00289 0.00363 0.00474 0.00466 0.00107 172 4XY -0.00093 -0.00145 0.00838 -0.00004 0.00808 173 4XZ -0.00088 -0.00186 -0.00243 -0.00385 0.00110 174 4YZ 0.00059 0.00254 0.00595 0.00515 0.00131 175 23 O 1S 0.02620 0.03220 0.01211 -0.02282 0.03658 176 2S -0.05164 -0.06569 -0.02825 0.04298 -0.07398 177 2PX 0.03855 0.05689 0.16236 -0.07970 0.09714 178 2PY 0.14466 0.18258 0.10924 -0.12265 0.35725 179 2PZ -0.05132 -0.10014 0.17351 -0.09480 0.07137 180 3S -0.12403 -0.14451 -0.02799 0.11625 -0.14553 181 3PX 0.02595 0.03997 0.11845 -0.05479 0.07254 182 3PY 0.08920 0.11653 0.07457 -0.07329 0.23908 183 3PZ -0.03468 -0.06712 0.11474 -0.06063 0.04913 184 4XX -0.00164 -0.00341 0.00366 -0.00874 0.00237 185 4YY 0.01116 0.01301 0.00374 -0.00916 0.01766 186 4ZZ 0.00289 0.00362 -0.00473 0.00467 -0.00107 187 4XY 0.00093 0.00145 0.00838 0.00002 0.00808 188 4XZ -0.00088 -0.00186 0.00243 -0.00386 -0.00110 189 4YZ -0.00058 -0.00253 0.00595 -0.00517 0.00133 36 37 38 39 40 O O O O O Eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27335 -0.19884 1 1 C 1S 0.01038 -0.00365 -0.00053 0.01361 0.01252 2 2S -0.02621 0.00432 -0.00517 -0.02315 -0.02007 3 2PX -0.10999 -0.14492 -0.06357 0.09007 0.23853 4 2PY 0.02165 0.03592 0.18645 0.06730 0.08156 5 2PZ 0.10670 0.18823 -0.02123 0.07797 0.17267 6 3S -0.02006 0.05889 0.02350 -0.08343 -0.08132 7 3PX -0.05735 -0.04699 -0.02085 0.05456 0.18794 8 3PY -0.00857 -0.02079 0.05336 0.06723 0.04930 9 3PZ 0.05896 0.07578 -0.01150 0.05314 0.13480 10 4XX 0.00383 -0.00830 -0.00790 -0.00384 -0.00748 11 4YY 0.00085 0.00352 0.02058 0.00279 0.00191 12 4ZZ -0.00239 0.00244 -0.00985 0.00602 0.00588 13 4XY 0.00279 0.00402 -0.00408 -0.00553 -0.00302 14 4XZ 0.00407 0.00049 0.00398 0.01024 0.00272 15 4YZ -0.00423 -0.00703 -0.00247 -0.00196 -0.00245 16 2 H 1S 0.00978 0.03330 0.15608 0.02660 0.01809 17 2S 0.03119 0.03834 0.17138 0.03251 0.04980 18 3 C 1S 0.00546 -0.00342 -0.00472 -0.00857 -0.00390 19 2S -0.01197 0.02223 0.01558 0.00879 0.00852 20 2PX 0.01547 0.06255 0.00377 0.26240 0.17202 21 2PY -0.00284 0.01979 -0.21232 -0.01435 0.02462 22 2PZ -0.10118 -0.17185 0.00458 0.10505 0.03355 23 3S -0.04008 -0.07960 0.00308 0.06239 -0.01515 24 3PX -0.02047 0.00939 -0.00176 0.17192 0.11386 25 3PY 0.00509 0.04787 -0.07724 -0.00007 0.04999 26 3PZ -0.02526 -0.01164 0.01289 0.05520 0.03889 27 4XX -0.00049 -0.00257 -0.00262 0.00038 0.00365 28 4YY 0.00000 0.00131 0.00904 0.00166 0.00310 29 4ZZ -0.00229 -0.00254 -0.00913 -0.00664 -0.00882 30 4XY 0.00156 0.00523 0.00116 -0.00734 0.01253 31 4XZ 0.00516 0.00479 0.00537 -0.00113 -0.00525 32 4YZ -0.00860 -0.01431 -0.00443 -0.00567 0.00048 33 4 H 1S -0.07403 -0.11241 -0.07629 -0.02601 -0.03211 34 2S -0.07395 -0.14734 -0.08579 -0.02539 -0.04363 35 5 C 1S -0.00545 0.00343 -0.00470 -0.00858 0.00388 36 2S 0.01197 -0.02226 0.01552 0.00879 -0.00851 37 2PX -0.01561 -0.06257 0.00361 0.26240 -0.17311 38 2PY -0.00265 0.01931 0.21236 0.01435 0.02469 39 2PZ 0.10115 0.17183 0.00489 0.10516 -0.03419 40 3S 0.04005 0.07960 0.00314 0.06235 0.01523 41 3PX 0.02039 -0.00938 -0.00184 0.17194 -0.11477 42 3PY 0.00517 0.04770 0.07733 0.00005 0.05007 43 3PZ 0.02525 0.01162 0.01294 0.05527 -0.03947 44 4XX 0.00049 0.00258 -0.00262 0.00038 -0.00365 45 4YY 0.00001 -0.00132 0.00904 0.00166 -0.00310 46 4ZZ 0.00228 0.00255 -0.00912 -0.00664 0.00880 47 4XY 0.00156 0.00523 -0.00115 0.00734 0.01249 48 4XZ -0.00516 -0.00480 0.00536 -0.00113 0.00524 49 4YZ -0.00860 -0.01432 0.00441 0.00566 0.00046 50 6 H 1S 0.07397 0.11256 -0.07612 -0.02596 0.03210 51 2S 0.07390 0.14751 -0.08556 -0.02535 0.04363 52 7 C 1S -0.01039 0.00365 -0.00051 0.01361 -0.01251 53 2S 0.02622 -0.00432 -0.00522 -0.02316 0.02013 54 2PX 0.10990 0.14511 -0.06339 0.09010 -0.23815 55 2PY 0.02156 0.03634 -0.18642 -0.06739 0.08157 56 2PZ -0.10677 -0.18809 -0.02158 0.07796 -0.17255 57 3S 0.02011 -0.05896 0.02338 -0.08342 0.08089 58 3PX 0.05733 0.04706 -0.02078 0.05456 -0.18782 59 3PY -0.00857 -0.02068 -0.05337 -0.06725 0.04915 60 3PZ -0.05900 -0.07571 -0.01157 0.05313 -0.13456 61 4XX -0.00384 0.00832 -0.00787 -0.00385 0.00749 62 4YY -0.00083 -0.00356 0.02057 0.00279 -0.00190 63 4ZZ 0.00238 -0.00243 -0.00986 0.00602 -0.00591 64 4XY 0.00280 0.00401 0.00408 0.00553 -0.00302 65 4XZ -0.00407 -0.00049 0.00399 0.01024 -0.00280 66 4YZ -0.00423 -0.00704 0.00247 0.00196 -0.00244 67 8 H 1S -0.00966 -0.03360 0.15603 0.02663 -0.01804 68 2S -0.03107 -0.03866 0.17134 0.03257 -0.04972 69 9 C 1S 0.00285 0.00737 -0.00611 0.00357 0.00724 70 2S -0.01009 -0.01768 0.01711 -0.00922 -0.01149 71 2PX 0.19003 0.10586 0.03111 -0.00758 -0.06191 72 2PY -0.01010 -0.01385 -0.26544 -0.06591 0.01251 73 2PZ 0.00279 -0.19471 -0.01966 -0.04402 -0.05393 74 3S -0.00558 -0.05678 0.00438 -0.00818 -0.06457 75 3PX 0.09399 0.06530 0.02602 -0.00935 -0.04014 76 3PY 0.00196 -0.00309 -0.13070 -0.04387 0.02241 77 3PZ 0.01031 -0.10446 -0.01756 0.00291 -0.01194 78 4XX 0.00516 -0.00490 -0.00673 -0.00769 -0.01394 79 4YY -0.00082 -0.00030 0.01192 0.00217 0.00384 80 4ZZ -0.00199 0.00874 -0.00826 0.00532 0.01129 81 4XY 0.01180 0.00620 -0.00352 -0.00114 -0.00450 82 4XZ 0.00643 0.00378 0.00173 -0.00082 -0.00361 83 4YZ 0.00053 -0.01228 0.00186 0.00164 -0.00131 84 10 C 1S -0.00286 -0.00735 -0.00612 0.00358 -0.00731 85 2S 0.01013 0.01764 0.01714 -0.00925 0.01164 86 2PX -0.18998 -0.10596 0.03119 -0.00764 0.06155 87 2PY -0.00989 -0.01445 0.26544 0.06588 0.01238 88 2PZ -0.00279 0.19471 -0.01903 -0.04409 0.05411 89 3S 0.00559 0.05676 0.00445 -0.00822 0.06512 90 3PX -0.09395 -0.06538 0.02604 -0.00945 0.03995 91 3PY 0.00206 -0.00339 0.13068 0.04385 0.02219 92 3PZ -0.01032 0.10448 -0.01724 0.00288 0.01216 93 4XX -0.00517 0.00492 -0.00670 -0.00770 0.01392 94 4YY 0.00085 0.00027 0.01192 0.00217 -0.00384 95 4ZZ 0.00197 -0.00872 -0.00830 0.00532 -0.01126 96 4XY 0.01180 0.00619 0.00350 0.00114 -0.00449 97 4XZ -0.00644 -0.00377 0.00174 -0.00083 0.00361 98 4YZ 0.00053 -0.01228 -0.00191 -0.00163 -0.00131 99 11 H 1S -0.01567 0.12299 -0.05389 0.01781 0.06353 100 2S -0.01002 0.12908 -0.06122 0.04647 0.10819 101 12 H 1S -0.11721 -0.00561 -0.04334 -0.04228 0.08566 102 2S -0.11437 -0.00531 -0.04711 -0.04361 0.10713 103 13 H 1S 0.01551 -0.12289 -0.05438 0.01783 -0.06344 104 2S 0.00986 -0.12895 -0.06174 0.04649 -0.10806 105 14 H 1S 0.11720 0.00576 -0.04369 -0.04223 -0.08577 106 2S 0.11435 0.00547 -0.04747 -0.04360 -0.10746 107 15 C 1S 0.00001 0.00000 0.00444 -0.00593 0.00003 108 2S -0.00002 0.00001 -0.01311 0.01653 -0.00008 109 2PX 0.00005 -0.00005 0.02837 -0.06389 -0.00023 110 2PY -0.04400 0.03005 -0.00002 0.00003 -0.00292 111 2PZ 0.00001 -0.00008 0.07572 -0.07329 -0.00022 112 3S -0.00002 0.00000 -0.00839 0.02357 -0.00017 113 3PX 0.00001 -0.00001 0.00187 -0.01900 0.00006 114 3PY 0.01936 -0.00907 -0.00003 -0.00001 -0.00958 115 3PZ 0.00001 -0.00003 0.01616 0.03450 0.00004 116 4XX -0.00001 0.00001 -0.00877 0.01600 0.00006 117 4YY -0.00001 0.00001 0.00047 0.00109 0.00000 118 4ZZ 0.00002 -0.00002 0.00854 -0.01900 -0.00006 119 4XY 0.00145 -0.00357 -0.00001 0.00000 0.00820 120 4XZ 0.00000 0.00000 -0.00092 0.00233 0.00002 121 4YZ 0.01813 -0.01264 -0.00002 0.00002 0.00981 122 16 C 1S -0.00082 -0.00098 0.00262 -0.01245 -0.00506 123 2S 0.00316 0.00442 -0.00356 0.03464 0.00520 124 2PX -0.09823 0.05482 -0.04943 0.03305 0.07562 125 2PY 0.02711 -0.01304 0.07417 -0.00593 0.01103 126 2PZ -0.01449 0.03120 -0.04916 0.03110 0.10408 127 3S 0.02139 -0.02194 -0.00547 0.02147 0.04088 128 3PX -0.03568 0.05129 -0.04016 0.04412 0.04911 129 3PY 0.04882 -0.03746 0.02000 -0.00676 -0.03319 130 3PZ -0.03307 0.00543 -0.03429 0.01948 0.06191 131 4XX 0.01401 -0.00579 0.00097 -0.01061 0.00930 132 4YY -0.00594 0.00205 0.00285 0.00280 -0.00300 133 4ZZ -0.00715 0.00354 -0.00431 0.00511 -0.00312 134 4XY 0.00348 -0.00204 -0.00136 -0.00031 -0.00530 135 4XZ -0.00105 -0.00051 0.00320 -0.00978 0.01068 136 4YZ 0.00313 -0.00315 -0.00356 0.00002 -0.00715 137 17 C 1S 0.00081 0.00098 0.00265 -0.01246 0.00513 138 2S -0.00315 -0.00441 -0.00362 0.03466 -0.00534 139 2PX 0.09822 -0.05472 -0.04958 0.03305 -0.07671 140 2PY 0.02704 -0.01292 -0.07420 0.00593 0.01069 141 2PZ 0.01440 -0.03108 -0.04922 0.03107 -0.10521 142 3S -0.02134 0.02194 -0.00560 0.02157 -0.04139 143 3PX 0.03565 -0.05119 -0.04029 0.04416 -0.04978 144 3PY 0.04880 -0.03744 -0.02006 0.00678 -0.03350 145 3PZ 0.03305 -0.00537 -0.03431 0.01948 -0.06269 146 4XX -0.01401 0.00578 0.00099 -0.01062 -0.00938 147 4YY 0.00594 -0.00205 0.00285 0.00280 0.00301 148 4ZZ 0.00715 -0.00353 -0.00431 0.00511 0.00319 149 4XY 0.00348 -0.00204 0.00135 0.00031 -0.00525 150 4XZ 0.00106 0.00050 0.00320 -0.00978 -0.01071 151 4YZ 0.00313 -0.00315 0.00357 -0.00002 -0.00710 152 18 H 1S 0.00002 -0.00007 0.05417 -0.09023 -0.00031 153 2S 0.00004 -0.00007 0.06182 -0.16562 -0.00037 154 19 H 1S -0.02533 0.00161 -0.02691 0.02179 -0.06172 155 2S -0.02061 -0.01842 -0.02846 0.02314 -0.10897 156 20 H 1S 0.02533 -0.00156 -0.02697 0.02183 0.06188 157 2S 0.02058 0.01847 -0.02846 0.02315 0.10934 158 21 H 1S -0.00005 0.00006 -0.04747 0.08733 0.00029 159 2S -0.00004 0.00007 -0.05020 0.10110 0.00051 160 22 O 1S -0.00889 0.00569 -0.00448 -0.00156 -0.00468 161 2S 0.01552 -0.00895 0.00866 0.00131 0.01290 162 2PX 0.09121 -0.09873 -0.06605 0.15503 0.12979 163 2PY 0.19960 -0.09864 0.03127 -0.00111 0.00654 164 2PZ 0.24450 -0.16771 -0.06308 0.20729 0.14287 165 3S 0.02645 -0.03401 0.01696 0.02662 0.02447 166 3PX 0.06938 -0.07667 -0.04582 0.11389 0.10503 167 3PY 0.13690 -0.06450 0.02349 -0.01271 0.00475 168 3PZ 0.17033 -0.11494 -0.04156 0.14568 0.11294 169 4XX 0.00450 -0.00290 -0.00415 0.00529 -0.00149 170 4YY -0.01000 0.00549 -0.00142 0.00042 0.00038 171 4ZZ -0.00129 0.00161 0.00269 -0.00702 0.00223 172 4XY -0.00093 0.00323 0.00143 -0.00507 -0.00429 173 4XZ 0.00292 -0.00164 -0.00088 -0.00014 -0.00226 174 4YZ -0.01016 0.00658 0.00333 -0.00748 -0.00552 175 23 O 1S 0.00888 -0.00568 -0.00448 -0.00157 0.00467 176 2S -0.01550 0.00893 0.00865 0.00131 -0.01292 177 2PX -0.09145 0.09892 -0.06583 0.15494 -0.12887 178 2PY 0.19972 -0.09870 -0.03145 0.00102 0.00643 179 2PZ -0.24438 0.16780 -0.06264 0.20712 -0.14146 180 3S -0.02642 0.03399 0.01697 0.02664 -0.02431 181 3PX -0.06954 0.07680 -0.04565 0.11382 -0.10425 182 3PY 0.13697 -0.06454 -0.02362 0.01265 0.00466 183 3PZ -0.17024 0.11500 -0.04126 0.14557 -0.11178 184 4XX -0.00450 0.00291 -0.00414 0.00529 0.00148 185 4YY 0.01001 -0.00550 -0.00143 0.00041 -0.00040 186 4ZZ 0.00129 -0.00161 0.00268 -0.00701 -0.00224 187 4XY -0.00094 0.00324 -0.00142 0.00507 -0.00425 188 4XZ -0.00292 0.00165 -0.00087 -0.00014 0.00227 189 4YZ -0.01015 0.00659 -0.00331 0.00748 -0.00549 41 42 43 44 45 O V V V V Eigenvalues -- -0.18688 0.00593 0.01909 0.07806 0.10110 1 1 C 1S -0.00352 0.03166 -0.00842 0.02719 0.00344 2 2S 0.01748 -0.05148 0.03463 -0.04909 -0.00935 3 2PX 0.06567 0.26791 -0.00951 -0.03288 -0.01438 4 2PY 0.01005 0.10094 -0.01641 -0.09795 0.02452 5 2PZ 0.02769 0.20403 0.00677 -0.02050 0.02527 6 3S -0.04101 -0.26096 -0.04277 -0.34769 -0.01722 7 3PX 0.02464 0.36624 -0.06064 -0.03403 0.05821 8 3PY 0.03272 0.12819 -0.01332 -0.18357 0.12777 9 3PZ 0.04893 0.25650 0.03157 -0.05659 0.09967 10 4XX 0.00089 0.00903 0.00209 -0.00055 -0.00670 11 4YY 0.00181 0.00180 0.00282 0.01020 0.00341 12 4ZZ -0.00546 -0.00061 -0.00975 -0.00433 0.00328 13 4XY -0.00103 0.00655 -0.00030 -0.00489 0.00363 14 4XZ -0.01264 0.00168 -0.02337 0.00573 0.00030 15 4YZ -0.00232 0.00340 -0.00162 -0.00385 0.00826 16 2 H 1S 0.00885 0.00669 0.01177 0.03537 0.01043 17 2S 0.01164 0.06063 0.03616 0.48626 -0.06017 18 3 C 1S -0.00440 -0.00397 0.00290 0.02690 -0.00904 19 2S 0.00588 0.00445 -0.00415 -0.05886 0.01099 20 2PX -0.17788 -0.13705 -0.26925 0.03448 -0.04049 21 2PY -0.02506 -0.02820 0.00030 -0.02255 -0.00659 22 2PZ -0.09855 -0.05757 -0.14771 -0.05399 0.00359 23 3S 0.01085 0.05953 -0.01186 -0.26623 0.09290 24 3PX -0.15502 -0.19200 -0.36213 0.09807 -0.05705 25 3PY -0.02010 -0.01206 -0.05724 -0.06465 0.00552 26 3PZ -0.09133 -0.09081 -0.19644 -0.12538 -0.00113 27 4XX 0.00123 0.00929 0.00017 0.00465 -0.00370 28 4YY 0.00053 0.00411 0.00143 -0.00571 0.00208 29 4ZZ -0.00454 -0.01460 -0.00048 0.00458 -0.00361 30 4XY 0.00732 0.01634 -0.01479 -0.00572 0.00323 31 4XZ -0.00224 -0.00659 -0.00120 -0.00282 -0.00102 32 4YZ 0.00243 0.00147 -0.00738 0.00875 -0.00223 33 4 H 1S -0.00812 -0.02301 0.00745 0.03406 -0.01412 34 2S -0.00940 -0.07795 0.03765 0.43277 -0.12305 35 5 C 1S -0.00442 -0.00398 -0.00288 0.02690 -0.00907 36 2S 0.00594 0.00445 0.00413 -0.05882 0.01105 37 2PX -0.17676 -0.13571 0.26996 0.03466 -0.04038 38 2PY 0.02490 0.02816 0.00014 0.02258 0.00655 39 2PZ -0.09833 -0.05685 0.14805 -0.05395 0.00364 40 3S 0.01066 0.05949 0.01148 -0.26622 0.09313 41 3PX -0.15426 -0.19025 0.36318 0.09831 -0.05691 42 3PY 0.01976 0.01182 -0.05731 0.06459 -0.00560 43 3PZ -0.09101 -0.08988 0.19702 -0.12529 -0.00090 44 4XX 0.00125 0.00930 -0.00023 0.00465 -0.00370 45 4YY 0.00055 0.00411 -0.00146 -0.00571 0.00207 46 4ZZ -0.00460 -0.01461 0.00056 0.00459 -0.00361 47 4XY -0.00740 -0.01642 -0.01470 0.00572 -0.00324 48 4XZ -0.00227 -0.00658 0.00123 -0.00281 -0.00102 49 4YZ -0.00243 -0.00150 -0.00737 -0.00876 0.00223 50 6 H 1S -0.00832 -0.02307 -0.00733 0.03406 -0.01414 51 2S -0.00971 -0.07818 -0.03723 0.43279 -0.12333 52 7 C 1S -0.00344 0.03168 0.00824 0.02719 0.00342 53 2S 0.01734 -0.05165 -0.03436 -0.04909 -0.00935 54 2PX 0.06706 0.26805 0.00801 -0.03293 -0.01448 55 2PY -0.01055 -0.10117 -0.01583 0.09802 -0.02455 56 2PZ 0.02876 0.20414 -0.00787 -0.02051 0.02518 57 3S -0.04147 -0.26049 0.04436 -0.34785 -0.01672 58 3PX 0.02579 0.36656 0.05849 -0.03403 0.05811 59 3PY -0.03297 -0.12841 -0.01245 0.18365 -0.12769 60 3PZ 0.04980 0.25657 -0.03308 -0.05666 0.09938 61 4XX 0.00085 0.00903 -0.00216 -0.00057 -0.00670 62 4YY 0.00182 0.00178 -0.00282 0.01021 0.00340 63 4ZZ -0.00542 -0.00056 0.00975 -0.00432 0.00328 64 4XY 0.00104 -0.00656 -0.00027 0.00489 -0.00362 65 4XZ -0.01261 0.00180 0.02335 0.00573 0.00030 66 4YZ 0.00234 -0.00341 -0.00161 0.00386 -0.00825 67 8 H 1S 0.00893 0.00658 -0.01177 0.03540 0.01040 68 2S 0.01196 0.06029 -0.03635 0.48645 -0.06040 69 9 C 1S -0.01526 -0.00549 -0.01858 0.05071 0.04032 70 2S 0.03416 0.01331 0.03520 -0.06972 -0.05995 71 2PX -0.05703 -0.00446 -0.04610 -0.03311 -0.15241 72 2PY 0.00306 -0.03283 0.03374 -0.06021 -0.03647 73 2PZ 0.02547 0.03891 0.04693 0.11940 -0.04792 74 3S 0.10926 0.02123 0.17725 -0.71578 -0.59358 75 3PX -0.02201 -0.02596 -0.02194 -0.08709 -0.44682 76 3PY 0.02787 -0.02353 0.08189 -0.17698 -0.19636 77 3PZ 0.02888 0.06364 0.06230 0.30538 -0.14391 78 4XX -0.00552 -0.01795 -0.00204 0.00477 0.01318 79 4YY 0.00339 0.00588 0.00050 -0.00145 -0.00287 80 4ZZ 0.00200 0.01138 -0.00180 0.00822 -0.00116 81 4XY -0.00049 -0.00026 -0.00224 0.00299 0.00991 82 4XZ -0.00337 0.00072 -0.00244 0.00174 0.00968 83 4YZ 0.00107 0.00633 0.00212 -0.01041 0.00651 84 10 C 1S -0.01521 -0.00538 0.01861 0.05071 0.04033 85 2S 0.03407 0.01310 -0.03528 -0.06972 -0.05993 86 2PX -0.05732 -0.00426 0.04607 -0.03319 -0.15240 87 2PY -0.00316 0.03289 0.03357 0.06030 0.03629 88 2PZ 0.02513 0.03860 -0.04716 0.11940 -0.04803 89 3S 0.10880 0.02023 -0.17744 -0.71574 -0.59389 90 3PX -0.02220 -0.02598 0.02194 -0.08742 -0.44656 91 3PY -0.02805 0.02366 0.08174 0.17727 0.19573 92 3PZ 0.02879 0.06325 -0.06281 0.30537 -0.14449 93 4XX -0.00560 -0.01795 0.00215 0.00478 0.01318 94 4YY 0.00342 0.00590 -0.00054 -0.00146 -0.00288 95 4ZZ 0.00206 0.01139 0.00174 0.00822 -0.00115 96 4XY 0.00051 0.00024 -0.00225 -0.00299 -0.00990 97 4XZ -0.00339 0.00072 0.00244 0.00173 0.00969 98 4YZ -0.00107 -0.00632 0.00216 0.01041 -0.00650 99 11 H 1S 0.00564 0.02346 -0.00963 0.04242 -0.03098 100 2S -0.00191 0.14455 -0.04726 0.76290 0.02127 101 12 H 1S -0.02828 -0.05350 0.01320 0.01044 0.07428 102 2S -0.08221 -0.16275 0.11761 0.30525 0.93743 103 13 H 1S 0.00599 0.02351 0.00948 0.04242 -0.03098 104 2S -0.00131 0.14465 0.04630 0.76310 0.02111 105 14 H 1S -0.02782 -0.05352 -0.01287 0.01042 0.07428 106 2S -0.08161 -0.16322 -0.11644 0.30525 0.93759 107 15 C 1S 0.01018 0.00523 -0.00002 0.02922 0.00268 108 2S -0.02663 -0.00926 0.00003 -0.05145 0.00156 109 2PX -0.06811 0.00755 -0.00002 0.00688 -0.00231 110 2PY 0.00002 -0.00004 -0.02406 0.00007 0.00015 111 2PZ -0.06137 -0.03505 0.00012 -0.03681 0.01005 112 3S -0.05439 -0.06879 0.00028 -0.36678 -0.04083 113 3PX 0.02086 0.05498 -0.00020 0.01938 0.02559 114 3PY 0.00002 0.00003 -0.00638 0.00019 0.00035 115 3PZ 0.01881 -0.06206 0.00020 -0.12755 0.00924 116 4XX 0.01765 0.00236 -0.00001 0.00515 0.00548 117 4YY 0.00308 -0.00353 0.00001 0.00199 -0.01007 118 4ZZ -0.01925 0.00339 0.00000 0.00305 0.00351 119 4XY -0.00002 0.00003 0.00928 -0.00001 -0.00001 120 4XZ 0.00491 0.00246 -0.00001 -0.00123 -0.00208 121 4YZ -0.00002 0.00002 0.00601 0.00000 0.00000 122 16 C 1S 0.01223 -0.01442 -0.03999 0.03112 0.02110 123 2S -0.02003 0.03461 0.08214 -0.05404 -0.06600 124 2PX -0.18874 0.16534 0.21527 -0.05765 0.10914 125 2PY 0.06414 -0.02700 -0.04935 0.08741 -0.01157 126 2PZ -0.20188 0.13216 0.22160 0.06935 -0.13926 127 3S -0.08798 0.04147 0.23619 -0.47687 -0.06760 128 3PX -0.13283 0.19862 0.33324 -0.10248 0.33041 129 3PY 0.05826 -0.01595 -0.16175 0.22407 0.04407 130 3PZ -0.14433 0.16155 0.19265 0.13857 -0.28242 131 4XX -0.01179 -0.00662 0.00022 0.00381 0.01404 132 4YY 0.00094 0.00154 -0.00367 0.00043 -0.01367 133 4ZZ 0.01267 -0.00288 -0.00831 0.00126 -0.00266 134 4XY -0.00939 0.01378 -0.01064 -0.00465 0.01552 135 4XZ -0.00350 -0.01242 0.00154 0.00043 -0.01171 136 4YZ -0.01073 0.01611 -0.00981 0.00223 -0.01755 137 17 C 1S 0.01223 -0.01419 0.04010 0.03106 0.02103 138 2S -0.02005 0.03412 -0.08238 -0.05391 -0.06588 139 2PX -0.18830 0.16400 -0.21622 -0.05748 0.10918 140 2PY -0.06411 0.02664 -0.04944 -0.08741 0.01183 141 2PZ -0.20126 0.13078 -0.22227 0.06943 -0.13926 142 3S -0.08780 0.04027 -0.23665 -0.47655 -0.06688 143 3PX -0.13251 0.19669 -0.33441 -0.10214 0.33043 144 3PY -0.05803 0.01501 -0.16183 -0.22377 -0.04323 145 3PZ -0.14392 0.16052 -0.19353 0.13844 -0.28265 146 4XX -0.01173 -0.00663 -0.00018 0.00380 0.01403 147 4YY 0.00091 0.00158 0.00367 0.00043 -0.01370 148 4ZZ 0.01267 -0.00285 0.00831 0.00125 -0.00264 149 4XY 0.00942 -0.01384 -0.01057 0.00466 -0.01550 150 4XZ -0.00343 -0.01244 -0.00147 0.00043 -0.01173 151 4YZ 0.01077 -0.01617 -0.00974 -0.00223 0.01753 152 18 H 1S -0.09325 0.01462 -0.00003 0.01067 0.01911 153 2S -0.11517 0.11887 -0.00039 0.33515 0.02318 154 19 H 1S 0.01967 0.04338 -0.05330 0.01145 -0.05489 155 2S 0.04772 0.11530 -0.26529 0.58170 -0.36529 156 20 H 1S 0.01931 0.04372 0.05312 0.01142 -0.05492 157 2S 0.04710 0.11693 0.26484 0.58099 -0.36621 158 21 H 1S 0.08805 0.00329 -0.00003 0.01500 0.03175 159 2S 0.15902 0.04555 -0.00021 0.16784 0.08869 160 22 O 1S -0.00137 -0.00279 -0.00234 -0.00265 -0.03523 161 2S -0.00284 0.00539 0.00573 -0.01230 0.06044 162 2PX 0.14388 -0.02783 0.07250 -0.00321 0.14892 163 2PY 0.03014 -0.00369 -0.01217 0.00220 -0.05957 164 2PZ 0.22246 -0.09516 0.05678 0.00232 -0.07726 165 3S 0.02298 0.02555 -0.00072 0.06625 0.39580 166 3PX 0.12299 -0.02359 0.08238 0.01567 0.22199 167 3PY 0.02537 -0.00551 0.01118 0.03121 -0.11594 168 3PZ 0.18649 -0.10097 0.07931 0.00376 -0.12372 169 4XX -0.00184 0.00324 -0.01080 -0.00810 -0.01127 170 4YY -0.00393 -0.00054 -0.00070 -0.00584 -0.00622 171 4ZZ 0.00009 -0.00416 0.00841 -0.00723 -0.00870 172 4XY -0.00530 -0.00102 -0.00167 -0.00283 -0.00081 173 4XZ 0.00122 0.00172 0.00163 0.00303 -0.00099 174 4YZ -0.00383 -0.00190 -0.00108 0.00212 0.00161 175 23 O 1S -0.00140 -0.00278 0.00236 -0.00268 -0.03529 176 2S -0.00276 0.00536 -0.00577 -0.01225 0.06053 177 2PX 0.14464 -0.02830 -0.07242 -0.00314 0.14890 178 2PY -0.03032 0.00368 -0.01216 -0.00215 0.05975 179 2PZ 0.22329 -0.09556 -0.05631 0.00238 -0.07714 180 3S 0.02313 0.02566 0.00051 0.06650 0.39652 181 3PX 0.12362 -0.02408 -0.08233 0.01574 0.22194 182 3PY -0.02551 0.00566 0.01117 -0.03117 0.11625 183 3PZ 0.18715 -0.10149 -0.07878 0.00380 -0.12357 184 4XX -0.00185 0.00330 0.01078 -0.00812 -0.01131 185 4YY -0.00393 -0.00054 0.00071 -0.00583 -0.00623 186 4ZZ 0.00011 -0.00421 -0.00839 -0.00724 -0.00873 187 4XY 0.00533 0.00101 -0.00168 0.00283 0.00081 188 4XZ 0.00121 0.00172 -0.00164 0.00303 -0.00098 189 4YZ 0.00386 0.00190 -0.00109 -0.00212 -0.00161 46 47 48 49 50 V V V V V Eigenvalues -- 0.10698 0.11331 0.12969 0.13654 0.14143 1 1 C 1S -0.00149 -0.00362 0.01954 -0.03264 0.03049 2 2S -0.00521 0.00105 -0.02582 0.04537 -0.04937 3 2PX 0.08021 0.04439 -0.04848 -0.04444 0.18820 4 2PY 0.07243 -0.03194 -0.17746 0.08166 0.00097 5 2PZ 0.06635 0.00237 -0.05234 -0.02439 0.14918 6 3S 0.10521 0.08362 -0.39370 0.47441 -0.46925 7 3PX 0.04430 0.03013 -0.01502 -0.09518 0.33416 8 3PY 0.14969 -0.07642 -0.54833 0.28595 -0.04052 9 3PZ 0.19688 0.15083 -0.14190 -0.13673 0.15776 10 4XX 0.00649 -0.00455 -0.00044 -0.00019 0.01774 11 4YY -0.00223 0.00606 0.00275 -0.01081 -0.00432 12 4ZZ -0.00395 -0.00188 0.00126 0.00310 -0.00489 13 4XY 0.00282 0.00202 -0.00749 -0.00201 0.01152 14 4XZ -0.00318 0.00376 0.00418 -0.00012 0.00117 15 4YZ 0.00504 -0.00344 -0.00725 0.00068 0.00364 16 2 H 1S -0.01119 0.01843 0.02400 -0.03550 -0.03698 17 2S -0.21011 0.13013 0.80375 -0.62112 0.25812 18 3 C 1S 0.01611 0.03674 -0.00223 -0.01908 0.01385 19 2S -0.03341 -0.05959 0.02815 0.00438 -0.02952 20 2PX -0.06740 0.10173 0.10742 0.00469 -0.20183 21 2PY 0.00891 -0.07362 -0.05259 0.06477 -0.00861 22 2PZ -0.02420 -0.09855 -0.00804 0.09573 -0.10425 23 3S -0.17902 -0.69167 -0.22818 0.41459 -0.11622 24 3PX -0.10991 0.12218 0.19691 -0.04830 -0.29502 25 3PY -0.06968 -0.28259 0.08675 0.09593 0.05109 26 3PZ -0.08977 -0.20513 0.00606 0.18564 -0.27522 27 4XX 0.00256 0.00748 0.00315 0.00339 0.00695 28 4YY 0.00578 -0.00332 -0.01050 -0.00358 0.00219 29 4ZZ -0.00582 -0.00016 0.00777 -0.00590 -0.00590 30 4XY -0.00159 -0.00187 0.00204 0.00300 -0.00638 31 4XZ -0.00045 -0.00187 0.00051 0.00517 -0.00496 32 4YZ -0.00226 0.00461 0.00175 -0.01211 -0.00573 33 4 H 1S -0.00350 0.01064 0.00170 -0.05626 0.01036 34 2S 0.10862 0.78402 0.20100 -0.53881 0.12557 35 5 C 1S -0.01623 0.03672 0.00224 -0.01909 -0.01368 36 2S 0.03360 -0.05956 -0.02811 0.00436 0.02940 37 2PX 0.06704 0.10179 -0.10736 0.00516 0.20180 38 2PY 0.00867 0.07371 -0.05256 -0.06490 -0.00818 39 2PZ 0.02456 -0.09854 0.00784 0.09604 0.10397 40 3S 0.18124 -0.69132 0.22773 0.41505 0.11275 41 3PX 0.10941 0.12243 -0.19669 -0.04763 0.29522 42 3PY -0.07049 0.28260 0.08659 -0.09558 0.05265 43 3PZ 0.09049 -0.20513 -0.00630 0.18621 0.27458 44 4XX -0.00258 0.00748 -0.00317 0.00336 -0.00695 45 4YY -0.00577 -0.00333 0.01051 -0.00357 -0.00218 46 4ZZ 0.00581 -0.00015 -0.00775 -0.00590 0.00594 47 4XY -0.00161 0.00188 0.00205 -0.00302 -0.00637 48 4XZ 0.00046 -0.00187 -0.00050 0.00518 0.00490 49 4YZ -0.00223 -0.00461 0.00171 0.01210 -0.00574 50 6 H 1S 0.00342 0.01067 -0.00158 -0.05630 -0.01011 51 2S -0.11128 0.78407 -0.20026 -0.53917 -0.12228 52 7 C 1S 0.00148 -0.00360 -0.01941 -0.03277 -0.03064 53 2S 0.00525 0.00104 0.02563 0.04557 0.04964 54 2PX -0.08023 0.04429 0.04849 -0.04490 -0.18809 55 2PY 0.07222 0.03212 -0.17719 -0.08196 0.00104 56 2PZ -0.06627 0.00232 0.05228 -0.02477 -0.14922 57 3S -0.10510 0.08313 0.39194 0.47631 0.47130 58 3PX -0.04422 0.03012 0.01511 -0.09615 -0.33464 59 3PY 0.14913 0.07668 -0.54715 -0.28707 -0.04101 60 3PZ -0.19714 0.15043 0.14189 -0.13689 -0.15747 61 4XX -0.00646 -0.00455 0.00044 -0.00025 -0.01773 62 4YY 0.00219 0.00606 -0.00273 -0.01080 0.00436 63 4ZZ 0.00396 -0.00187 -0.00126 0.00311 0.00483 64 4XY 0.00282 -0.00203 -0.00750 0.00204 0.01155 65 4XZ 0.00317 0.00377 -0.00420 -0.00013 -0.00115 66 4YZ 0.00503 0.00345 -0.00726 -0.00069 0.00368 67 8 H 1S 0.01109 0.01843 -0.02393 -0.03542 0.03711 68 2S 0.20899 0.13071 -0.80153 -0.62330 -0.25931 69 9 C 1S -0.02922 -0.01238 0.01926 0.00464 0.04709 70 2S 0.02906 -0.00138 -0.00080 0.00183 -0.04167 71 2PX 0.00064 0.05180 -0.01864 0.00727 -0.01666 72 2PY 0.04790 0.03263 -0.06460 -0.01576 0.03770 73 2PZ -0.04341 -0.09442 0.05328 0.03711 0.10350 74 3S 0.51495 0.33937 -0.53703 -0.16180 -0.85665 75 3PX 0.06256 0.08194 -0.01426 0.01694 -0.07045 76 3PY 0.05669 0.11556 0.00385 -0.11344 0.26753 77 3PZ -0.11888 -0.24252 0.10679 0.13057 0.33099 78 4XX -0.01050 -0.00092 0.00648 0.00237 -0.00924 79 4YY 0.00013 -0.00334 -0.00410 0.00027 0.01041 80 4ZZ 0.00396 -0.00043 0.00085 -0.00203 0.00918 81 4XY -0.00025 0.00034 0.00056 -0.00614 0.00033 82 4XZ -0.00292 -0.00663 -0.00063 0.00325 -0.00025 83 4YZ 0.00075 0.00269 -0.00179 0.00233 0.00640 84 10 C 1S 0.02921 -0.01226 -0.01929 0.00442 -0.04706 85 2S -0.02898 -0.00151 0.00085 0.00199 0.04152 86 2PX -0.00072 0.05187 0.01838 0.00727 0.01784 87 2PY 0.04790 -0.03253 -0.06462 0.01581 0.03751 88 2PZ 0.04370 -0.09417 -0.05362 0.03655 -0.10269 89 3S -0.51533 0.33720 0.53771 -0.15750 0.85727 90 3PX -0.06263 0.08203 0.01366 0.01681 0.07301 91 3PY 0.05693 -0.11567 0.00332 0.11447 0.26743 92 3PZ 0.11963 -0.24180 -0.10781 0.12901 -0.32896 93 4XX 0.01048 -0.00089 -0.00648 0.00238 0.00923 94 4YY -0.00013 -0.00333 0.00412 0.00024 -0.01045 95 4ZZ -0.00394 -0.00043 -0.00088 -0.00206 -0.00913 96 4XY -0.00024 -0.00034 0.00052 0.00614 0.00038 97 4XZ 0.00294 -0.00663 0.00062 0.00326 0.00022 98 4YZ 0.00075 -0.00270 -0.00180 -0.00231 0.00644 99 11 H 1S 0.01972 -0.01369 0.00118 -0.00356 0.02974 100 2S -0.28585 -0.42301 0.31877 0.20015 0.61217 101 12 H 1S 0.04186 -0.00863 -0.01937 0.00236 0.03863 102 2S 0.27836 -0.13684 -0.20389 -0.00758 -0.03834 103 13 H 1S -0.01965 -0.01371 -0.00129 -0.00366 -0.02944 104 2S 0.28700 -0.42166 -0.32062 0.19709 -0.60877 105 14 H 1S -0.04189 -0.00871 0.01945 0.00227 -0.03895 106 2S -0.27877 -0.13758 0.20512 -0.00734 0.03349 107 15 C 1S -0.00009 0.06118 -0.00007 0.08781 -0.00013 108 2S 0.00012 -0.08464 0.00011 -0.15531 0.00027 109 2PX -0.00024 0.11777 -0.00023 0.24997 -0.00072 110 2PY 0.35021 0.00075 0.27908 0.00023 -0.02845 111 2PZ 0.00045 -0.20051 0.00026 -0.00562 -0.00016 112 3S 0.00152 -1.04917 0.00122 -1.29776 0.00197 113 3PX -0.00058 0.28575 -0.00059 0.64968 -0.00189 114 3PY 0.83193 0.00178 0.61845 0.00062 -0.00782 115 3PZ 0.00114 -0.52531 0.00063 -0.02525 -0.00045 116 4XX -0.00001 0.00595 0.00000 0.00980 -0.00002 117 4YY -0.00001 -0.00074 0.00000 -0.00007 -0.00001 118 4ZZ 0.00000 0.00885 -0.00001 0.00869 -0.00001 119 4XY -0.02334 -0.00004 -0.01177 -0.00001 -0.00271 120 4XZ -0.00002 0.00706 -0.00002 0.00658 -0.00002 121 4YZ 0.01649 0.00003 0.01110 -0.00001 -0.00884 122 16 C 1S 0.05962 -0.01133 -0.04208 0.02094 0.01257 123 2S -0.12827 0.00025 0.05987 -0.05253 -0.02375 124 2PX 0.05193 0.07421 0.14995 -0.00339 -0.18611 125 2PY 0.11655 -0.05172 0.01525 0.04363 0.02103 126 2PZ -0.03844 -0.07503 -0.07327 0.03054 -0.21332 127 3S -0.46448 0.32811 0.66884 -0.28816 -0.07940 128 3PX -0.02642 0.09429 0.40749 -0.06401 -0.25559 129 3PY 0.38578 -0.17866 0.06703 0.14742 -0.11442 130 3PZ 0.17064 -0.14820 -0.35556 0.05555 -0.41774 131 4XX 0.01062 0.00214 -0.00751 0.00120 0.00293 132 4YY -0.00108 -0.00314 -0.01281 -0.00336 -0.00098 133 4ZZ 0.00366 0.00080 0.00283 0.00443 0.00449 134 4XY -0.00509 0.00654 -0.00795 -0.00421 0.00669 135 4XZ -0.00749 -0.00233 -0.00181 -0.00046 0.00674 136 4YZ -0.00081 -0.00421 0.00698 0.00184 0.00651 137 17 C 1S -0.05966 -0.01148 0.04208 0.02101 -0.01259 138 2S 0.12842 0.00057 -0.05984 -0.05261 0.02390 139 2PX -0.05229 0.07376 -0.15029 -0.00307 0.18709 140 2PY 0.11643 0.05215 0.01512 -0.04359 0.02118 141 2PZ 0.03889 -0.07505 0.07357 0.03133 0.21250 142 3S 0.46417 0.32915 -0.66907 -0.28947 0.07992 143 3PX 0.02578 0.09384 -0.40817 -0.06406 0.25822 144 3PY 0.38565 0.18000 0.06666 -0.14792 -0.11454 145 3PZ -0.16964 -0.14882 0.35629 0.05758 0.41550 146 4XX -0.01065 0.00211 0.00751 0.00121 -0.00292 147 4YY 0.00110 -0.00313 0.01282 -0.00332 0.00093 148 4ZZ -0.00366 0.00079 -0.00282 0.00441 -0.00449 149 4XY -0.00506 -0.00656 -0.00793 0.00422 0.00661 150 4XZ 0.00751 -0.00230 0.00182 -0.00048 -0.00680 151 4YZ -0.00084 0.00420 0.00696 -0.00181 0.00663 152 18 H 1S -0.00008 0.04787 -0.00008 0.05232 -0.00001 153 2S -0.00161 1.08711 -0.00096 0.50232 0.00018 154 19 H 1S 0.05140 -0.01484 0.01763 0.01410 -0.00580 155 2S 0.70647 -0.44459 -0.60470 0.33515 -0.28413 156 20 H 1S -0.05127 -0.01501 -0.01753 0.01409 0.00540 157 2S -0.70518 -0.44653 0.60573 0.33752 0.28043 158 21 H 1S -0.00009 0.04424 -0.00007 0.06466 -0.00009 159 2S -0.00096 0.61500 -0.00105 1.44848 -0.00344 160 22 O 1S 0.06467 0.00070 0.04409 -0.00367 -0.00153 161 2S -0.10602 -0.00378 -0.05089 -0.01061 -0.00147 162 2PX 0.02669 0.03823 0.08526 -0.02040 -0.05892 163 2PY 0.11852 -0.00654 0.04332 0.00949 -0.01552 164 2PZ -0.06111 0.01061 -0.06013 -0.00701 -0.07939 165 3S -0.67902 -0.02116 -0.59375 0.06467 0.02022 166 3PX 0.08027 0.01270 0.08327 -0.06240 -0.06459 167 3PY 0.19591 0.00184 0.16046 0.02396 -0.00310 168 3PZ -0.09329 0.05942 -0.08917 -0.02068 -0.10311 169 4XX 0.03116 -0.00429 0.01705 -0.00914 0.00571 170 4YY 0.00538 -0.00135 0.01319 -0.00744 -0.00240 171 4ZZ 0.02319 -0.00054 0.02016 -0.00534 -0.00956 172 4XY -0.00152 0.00283 0.00349 -0.00568 0.00113 173 4XZ -0.01007 0.00779 -0.00479 0.01006 0.00477 174 4YZ 0.00258 0.00068 -0.00060 -0.00049 0.00114 175 23 O 1S -0.06463 0.00047 -0.04403 -0.00373 0.00129 176 2S 0.10597 -0.00342 0.05084 -0.01053 0.00187 177 2PX -0.02707 0.03802 -0.08547 -0.02037 0.05975 178 2PY 0.11841 0.00695 0.04321 -0.00947 -0.01508 179 2PZ 0.06127 0.01078 0.06030 -0.00665 0.07901 180 3S 0.67861 -0.01867 0.59312 0.06567 -0.01731 181 3PX -0.08071 0.01228 -0.08362 -0.06234 0.06632 182 3PY 0.19576 -0.00115 0.16026 -0.02368 -0.00205 183 3PZ 0.09344 0.05969 0.08946 -0.02020 0.10260 184 4XX -0.03113 -0.00439 -0.01703 -0.00918 -0.00574 185 4YY -0.00537 -0.00138 -0.01317 -0.00745 0.00235 186 4ZZ -0.02318 -0.00063 -0.02014 -0.00534 0.00948 187 4XY -0.00153 -0.00284 0.00349 0.00568 0.00111 188 4XZ 0.01004 0.00782 0.00478 0.01005 -0.00483 189 4YZ 0.00260 -0.00067 -0.00059 0.00049 0.00111 51 52 53 54 55 V V V V V Eigenvalues -- 0.14559 0.16578 0.17116 0.17747 0.18604 1 1 C 1S -0.04527 -0.05846 -0.02847 -0.01732 0.03751 2 2S 0.06995 0.06893 0.02207 0.00509 -0.03988 3 2PX -0.03406 0.07521 -0.02989 0.03617 -0.09659 4 2PY 0.03736 0.07832 0.14598 0.00986 0.02402 5 2PZ -0.03535 -0.00049 -0.06721 -0.00618 0.03769 6 3S 0.66109 1.02661 0.65329 0.37533 -0.68234 7 3PX -0.13950 0.22422 0.02171 0.08387 -0.33949 8 3PY 0.22562 0.29879 0.38285 -0.04122 0.17079 9 3PZ -0.09727 -0.05401 -0.30901 0.04612 0.11951 10 4XX -0.00080 -0.00301 -0.00109 0.00553 0.00511 11 4YY 0.00120 -0.00442 -0.00834 -0.00337 -0.00750 12 4ZZ -0.00888 -0.00402 0.00302 -0.00636 0.00997 13 4XY -0.00621 0.00342 0.00654 -0.00455 -0.00421 14 4XZ 0.00173 0.00347 -0.00370 0.00432 -0.00187 15 4YZ -0.00436 0.00152 -0.00846 0.00225 0.00145 16 2 H 1S 0.00266 -0.03413 -0.05453 -0.01243 -0.01795 17 2S -0.53312 -0.75033 -0.85809 -0.09963 0.03787 18 3 C 1S 0.01302 0.01667 -0.05176 0.00913 -0.02700 19 2S -0.01248 -0.02710 0.07415 -0.05176 0.02312 20 2PX -0.01351 -0.01534 -0.03871 -0.01972 0.03707 21 2PY -0.02640 -0.03873 0.06019 -0.00269 0.05869 22 2PZ 0.01430 -0.00086 0.09037 0.05624 0.04583 23 3S -0.23061 -0.28294 0.98614 -0.05910 0.43039 24 3PX 0.00401 -0.03107 -0.16747 -0.07089 0.01262 25 3PY -0.15320 -0.19001 0.02696 -0.02980 0.12428 26 3PZ 0.01420 -0.01094 0.38653 0.12383 0.06352 27 4XX -0.00027 0.00269 -0.00223 0.00544 0.00182 28 4YY -0.00132 -0.00181 -0.00011 -0.00691 0.00044 29 4ZZ 0.00417 -0.00059 -0.00304 -0.00484 -0.01049 30 4XY -0.00193 0.00874 -0.00117 0.00307 -0.00414 31 4XZ -0.00620 -0.00217 0.00125 0.00144 0.00566 32 4YZ -0.00478 -0.00657 0.00154 -0.00384 -0.01010 33 4 H 1S 0.01336 -0.01259 -0.02312 -0.01699 -0.06911 34 2S 0.14438 0.20842 -0.87453 -0.11611 -0.43001 35 5 C 1S 0.01313 0.01667 0.05169 0.00928 -0.02700 36 2S -0.01272 -0.02711 -0.07394 -0.05200 0.02306 37 2PX -0.01496 -0.01531 0.03879 -0.01961 0.03702 38 2PY 0.02640 0.03866 0.06013 0.00284 -0.05872 39 2PZ 0.01363 -0.00084 -0.09050 0.05596 0.04582 40 3S -0.23133 -0.28275 -0.98531 -0.06170 0.43117 41 3PX 0.00181 -0.03088 0.16765 -0.07045 0.01277 42 3PY 0.15304 0.19010 0.02677 0.03004 -0.12377 43 3PZ 0.01236 -0.01095 -0.38689 0.12258 0.06307 44 4XX -0.00023 0.00269 0.00222 0.00544 0.00182 45 4YY -0.00129 -0.00180 0.00013 -0.00691 0.00045 46 4ZZ 0.00412 -0.00060 0.00303 -0.00483 -0.01049 47 4XY 0.00197 -0.00874 -0.00116 -0.00308 0.00414 48 4XZ -0.00623 -0.00216 -0.00125 0.00144 0.00566 49 4YZ 0.00481 0.00657 0.00154 0.00384 0.01011 50 6 H 1S 0.01344 -0.01263 0.02308 -0.01692 -0.06910 51 2S 0.14513 0.20837 0.87431 -0.11348 -0.42969 52 7 C 1S -0.04507 -0.05851 0.02857 -0.01725 0.03740 53 2S 0.06966 0.06900 -0.02217 0.00507 -0.03975 54 2PX -0.03266 0.07507 0.02975 0.03624 -0.09658 55 2PY -0.03755 -0.07848 0.14591 -0.00945 -0.02430 56 2PZ -0.03427 -0.00058 0.06738 -0.00603 0.03758 57 3S 0.65810 1.02722 -0.65522 0.37356 -0.68086 58 3PX -0.13712 0.22387 -0.02208 0.08378 -0.33921 59 3PY -0.22592 -0.29941 0.38236 0.04212 -0.17200 60 3PZ -0.09588 -0.05413 0.30921 0.04707 0.11892 61 4XX -0.00068 -0.00302 0.00107 0.00552 0.00510 62 4YY 0.00117 -0.00443 0.00834 -0.00334 -0.00751 63 4ZZ -0.00891 -0.00401 -0.00299 -0.00636 0.00997 64 4XY 0.00612 -0.00342 0.00652 0.00456 0.00419 65 4XZ 0.00174 0.00347 0.00368 0.00434 -0.00186 66 4YZ 0.00433 -0.00152 -0.00846 -0.00227 -0.00145 67 8 H 1S 0.00242 -0.03420 0.05453 -0.01227 -0.01806 68 2S -0.53215 -0.75150 0.85845 -0.09741 0.03582 69 9 C 1S 0.01698 0.03896 0.06422 0.03506 -0.03909 70 2S -0.02998 -0.02780 -0.07229 -0.03378 0.03705 71 2PX 0.15789 -0.05557 -0.01624 -0.05499 -0.03726 72 2PY 0.00012 -0.07096 0.09858 -0.04450 0.04704 73 2PZ 0.16133 -0.07805 0.02027 0.05221 0.03204 74 3S -0.21066 -0.75409 -1.06739 -0.65920 0.71064 75 3PX 0.37826 -0.04589 -0.01487 -0.00024 -0.24684 76 3PY -0.13167 -0.31184 0.25800 -0.20836 0.22631 77 3PZ 0.41147 -0.23323 0.12235 0.12112 0.22619 78 4XX 0.00225 0.00160 -0.00061 -0.00513 -0.00200 79 4YY -0.00562 0.00173 0.01863 -0.00104 0.00097 80 4ZZ 0.00605 0.00610 -0.00710 0.01326 -0.00684 81 4XY -0.00889 -0.00608 -0.00269 -0.00093 0.00490 82 4XZ -0.00389 -0.00511 0.00337 -0.00541 0.01150 83 4YZ -0.00483 0.01146 0.00140 -0.00219 -0.00463 84 10 C 1S 0.01719 0.03900 -0.06435 0.03494 -0.03888 85 2S -0.03020 -0.02788 0.07244 -0.03363 0.03681 86 2PX 0.15776 -0.05571 0.01602 -0.05506 -0.03743 87 2PY -0.00037 0.07084 0.09848 0.04473 -0.04711 88 2PZ 0.16186 -0.07820 -0.02060 0.05208 0.03195 89 3S -0.21442 -0.75442 1.06963 -0.65719 0.70734 90 3PX 0.37756 -0.04654 0.01389 -0.00065 -0.24747 91 3PY 0.13004 0.31171 0.25725 0.20881 -0.22660 92 3PZ 0.41335 -0.23363 -0.12305 0.12069 0.22593 93 4XX 0.00216 0.00161 0.00062 -0.00511 -0.00200 94 4YY -0.00554 0.00175 -0.01862 -0.00107 0.00101 95 4ZZ 0.00611 0.00608 0.00705 0.01327 -0.00683 96 4XY 0.00890 0.00608 -0.00270 0.00092 -0.00489 97 4XZ -0.00390 -0.00510 -0.00335 -0.00543 0.01150 98 4YZ 0.00479 -0.01146 0.00139 0.00220 0.00464 99 11 H 1S 0.03942 -0.01059 -0.01428 0.05410 -0.00013 100 2S 0.75542 0.04409 0.34009 0.55067 -0.13851 101 12 H 1S -0.03837 -0.00361 -0.00958 -0.02974 0.02812 102 2S -0.61835 0.52337 -0.28270 0.24393 -0.11757 103 13 H 1S 0.03962 -0.01067 0.01409 0.05412 -0.00009 104 2S 0.75809 0.04370 -0.34245 0.54990 -0.13756 105 14 H 1S -0.03802 -0.00370 0.00973 -0.02973 0.02809 106 2S -0.61776 0.52238 0.28310 0.24422 -0.11951 107 15 C 1S 0.00331 0.04576 0.00013 -0.09947 -0.01803 108 2S 0.00355 -0.08265 -0.00023 0.16279 0.02235 109 2PX -0.12741 -0.25900 -0.00054 0.20271 -0.14227 110 2PY 0.00044 -0.00016 0.14256 0.00036 0.00007 111 2PZ -0.01903 -0.09242 0.00008 -0.17895 -0.37208 112 3S -0.00207 -0.50687 -0.00135 1.09573 0.18582 113 3PX -0.33530 -0.73033 -0.00154 0.62695 -0.39831 114 3PY 0.00082 -0.00044 0.31294 0.00090 0.00012 115 3PZ -0.07146 -0.20988 0.00026 -0.55672 -1.04654 116 4XX -0.00234 -0.00812 0.00000 -0.00409 -0.00232 117 4YY -0.00325 0.01760 0.00001 -0.01306 -0.01218 118 4ZZ 0.00158 -0.00658 0.00000 0.00481 0.01539 119 4XY 0.00000 0.00001 -0.00825 -0.00002 0.00000 120 4XZ -0.00580 -0.00771 -0.00004 0.02567 0.00742 121 4YZ 0.00004 0.00000 0.00885 0.00001 -0.00002 122 16 C 1S 0.01070 -0.01985 -0.02828 -0.04014 0.02162 123 2S -0.00656 0.04544 0.04849 0.05388 -0.04672 124 2PX 0.10360 -0.11941 0.07358 -0.04080 0.02479 125 2PY -0.01140 -0.04763 0.00599 -0.08506 0.07704 126 2PZ -0.11754 0.10404 -0.05492 -0.02620 0.01247 127 3S -0.11197 0.11562 0.30171 0.77106 -0.31472 128 3PX 0.29120 -0.22758 0.24043 -0.10571 0.04019 129 3PY 0.07334 -0.00847 -0.17535 -0.40439 0.13407 130 3PZ -0.30101 0.20455 -0.23335 -0.09312 0.01485 131 4XX 0.00514 -0.00508 -0.00196 -0.00810 0.00137 132 4YY -0.00737 0.00155 -0.01035 0.00818 0.00171 133 4ZZ 0.00021 -0.00044 0.00075 -0.00129 -0.00030 134 4XY 0.00581 -0.01665 -0.00396 -0.00033 0.00090 135 4XZ -0.00600 0.00649 -0.00026 0.01395 -0.00120 136 4YZ -0.01847 0.01319 0.00495 -0.00328 -0.00891 137 17 C 1S 0.01093 -0.01989 0.02840 -0.03995 0.02162 138 2S -0.00696 0.04550 -0.04865 0.05355 -0.04667 139 2PX 0.10193 -0.11922 -0.07359 -0.04108 0.02492 140 2PY 0.01136 0.04752 0.00564 0.08510 -0.07700 141 2PZ -0.11887 0.10416 0.05520 -0.02569 0.01244 142 3S -0.11431 0.11595 -0.30419 0.76866 -0.31525 143 3PX 0.28821 -0.22729 -0.24031 -0.10723 0.04056 144 3PY -0.07237 0.00827 -0.17688 0.40371 -0.13333 145 3PZ -0.30313 0.20470 0.23384 -0.09119 0.01463 146 4XX 0.00519 -0.00509 0.00199 -0.00808 0.00136 147 4YY -0.00737 0.00156 0.01032 0.00823 0.00170 148 4ZZ 0.00026 -0.00046 -0.00074 -0.00129 -0.00028 149 4XY -0.00587 0.01665 -0.00394 0.00030 -0.00089 150 4XZ -0.00597 0.00650 0.00022 0.01394 -0.00121 151 4YZ 0.01843 -0.01319 0.00494 0.00332 0.00891 152 18 H 1S 0.01301 -0.01574 0.00000 0.01769 0.08548 153 2S 0.20426 0.72180 0.00102 -0.08735 1.35015 154 19 H 1S -0.04900 0.05132 -0.00359 -0.05490 -0.01606 155 2S -0.37251 0.20919 -0.47729 -0.74289 0.29715 156 20 H 1S -0.04907 0.05134 0.00378 -0.05482 -0.01605 157 2S -0.37277 0.20904 0.48004 -0.73965 0.29679 158 21 H 1S -0.00337 -0.05622 -0.00006 0.01121 -0.01467 159 2S -0.41067 -0.74440 -0.00099 -0.11547 -1.05478 160 22 O 1S -0.03807 0.00154 0.01851 0.06951 0.00896 161 2S 0.05728 -0.01155 -0.01202 -0.09101 -0.02124 162 2PX 0.10451 -0.10897 0.05685 0.00151 0.09355 163 2PY -0.07600 -0.04661 0.04453 0.22152 0.06599 164 2PZ -0.03858 0.13128 -0.02904 0.00775 0.00008 165 3S 0.48264 0.02151 -0.28573 -0.92500 -0.09986 166 3PX 0.21344 -0.16697 0.05293 -0.02636 0.20373 167 3PY -0.17350 -0.11672 0.09480 0.42287 0.14245 168 3PZ -0.06317 0.22478 -0.06175 0.02188 0.02661 169 4XX -0.00814 0.00386 0.01300 0.02587 0.00139 170 4YY -0.00987 -0.00426 0.00653 0.01814 0.00156 171 4ZZ -0.01316 -0.00249 0.01262 0.03069 -0.00314 172 4XY 0.00025 -0.00278 0.00088 0.01121 0.00682 173 4XZ -0.00503 -0.00641 -0.00320 0.00716 0.00853 174 4YZ 0.00383 0.00462 -0.00292 -0.00498 0.00581 175 23 O 1S -0.03818 0.00159 -0.01868 0.06943 0.00898 176 2S 0.05737 -0.01160 0.01222 -0.09099 -0.02122 177 2PX 0.10380 -0.10882 -0.05689 0.00137 0.09368 178 2PY 0.07627 0.04638 0.04507 -0.22143 -0.06605 179 2PZ -0.03887 0.13127 0.02916 0.00775 -0.00002 180 3S 0.48427 0.02091 0.28808 -0.92370 -0.10023 181 3PX 0.21265 -0.16678 -0.05284 -0.02638 0.20388 182 3PY 0.17405 0.11629 0.09581 -0.42251 -0.14261 183 3PZ -0.06349 0.22475 0.06199 0.02183 0.02642 184 4XX -0.00814 0.00388 -0.01307 0.02582 0.00141 185 4YY -0.00992 -0.00425 -0.00657 0.01809 0.00158 186 4ZZ -0.01329 -0.00247 -0.01271 0.03065 -0.00313 187 4XY -0.00024 0.00279 0.00090 -0.01120 -0.00682 188 4XZ -0.00498 -0.00642 0.00318 0.00715 0.00852 189 4YZ -0.00384 -0.00462 -0.00294 0.00496 -0.00580 56 57 58 59 60 V V V V V Eigenvalues -- 0.19400 0.20106 0.20491 0.24264 0.24355 1 1 C 1S 0.03152 -0.05073 -0.04995 -0.02264 0.03371 2 2S -0.05354 0.10505 0.06680 0.02847 -0.03759 3 2PX 0.02320 -0.02596 0.06357 0.00560 -0.16184 4 2PY 0.02489 0.10989 0.03912 -0.04042 0.20760 5 2PZ 0.04458 0.02309 -0.03737 -0.05790 0.09963 6 3S -0.26537 0.43559 0.83414 0.54179 -0.62587 7 3PX -0.09847 -0.32156 0.06283 -0.03631 -0.70477 8 3PY -0.14364 0.81647 0.15088 -0.16017 1.01846 9 3PZ -0.01837 -0.05986 -0.08964 -0.22821 0.48772 10 4XX 0.00813 -0.00182 -0.00988 0.00003 0.00496 11 4YY -0.00369 0.00089 0.00073 0.01209 0.00142 12 4ZZ 0.00299 -0.00889 -0.00053 -0.01498 -0.00196 13 4XY -0.00486 -0.00628 0.00613 -0.00767 -0.00492 14 4XZ -0.00290 0.00991 -0.00114 0.00511 0.00081 15 4YZ -0.00386 0.00693 -0.00608 -0.00644 0.00246 16 2 H 1S 0.01769 -0.02934 -0.01681 0.06511 -0.01122 17 2S 0.23935 -1.09209 -0.51459 0.06859 -0.92670 18 3 C 1S -0.03362 0.07092 0.01923 -0.02410 0.01753 19 2S 0.07490 -0.13382 -0.00751 0.02743 -0.03136 20 2PX -0.01862 0.06368 0.03706 -0.00478 0.03456 21 2PY 0.04169 -0.02075 -0.04210 -0.07668 -0.11455 22 2PZ 0.06595 -0.04134 -0.05666 0.07556 -0.10250 23 3S 0.35173 -0.57427 -0.43208 0.53484 -0.54014 24 3PX -0.18175 0.46555 0.05058 -0.13979 0.32343 25 3PY 0.24654 -0.34609 -0.20199 -0.31093 -0.40306 26 3PZ 0.38911 -0.56913 -0.07842 0.32196 -0.43174 27 4XX 0.00324 0.00007 0.00029 0.00182 -0.00032 28 4YY -0.00176 0.01706 0.00029 -0.01351 0.01013 29 4ZZ -0.00321 0.00278 0.00444 0.00708 -0.01136 30 4XY -0.00130 0.00466 0.00361 -0.00088 -0.00441 31 4XZ -0.00115 -0.00200 -0.00175 -0.00574 0.01047 32 4YZ 0.00247 -0.00578 0.00419 0.00502 -0.00709 33 4 H 1S -0.02113 0.03313 0.02716 0.02462 -0.02451 34 2S -0.72866 1.10117 0.44581 -0.29662 0.86928 35 5 C 1S 0.03363 -0.07090 0.01938 0.02476 0.01660 36 2S -0.07492 0.13380 -0.00779 -0.02868 -0.03031 37 2PX 0.01851 -0.06358 0.03709 0.00615 0.03377 38 2PY 0.04177 -0.02069 0.04216 -0.07204 0.11736 39 2PZ -0.06608 0.04119 -0.05687 -0.07961 -0.09889 40 3S -0.35169 0.57347 -0.43383 -0.55558 -0.51926 41 3PX 0.18198 -0.46532 0.05135 0.15279 0.31604 42 3PY 0.24663 -0.34584 0.20247 -0.29475 0.41424 43 3PZ -0.38950 0.56869 -0.07975 -0.33910 -0.41603 44 4XX -0.00325 -0.00008 0.00029 -0.00183 -0.00023 45 4YY 0.00176 -0.01706 0.00032 0.01390 0.00961 46 4ZZ 0.00322 -0.00279 0.00444 -0.00753 -0.01110 47 4XY -0.00130 0.00466 -0.00361 -0.00070 0.00446 48 4XZ 0.00114 0.00201 -0.00175 0.00616 0.01022 49 4YZ 0.00245 -0.00578 -0.00418 0.00529 0.00687 50 6 H 1S 0.02124 -0.03313 0.02722 -0.02557 -0.02353 51 2S 0.72924 -1.10019 0.44832 0.33093 0.85364 52 7 C 1S -0.03145 0.05071 -0.05001 0.02406 0.03278 53 2S 0.05345 -0.10503 0.06692 -0.03006 -0.03648 54 2PX -0.02325 0.02594 0.06355 -0.01218 -0.16124 55 2PY 0.02494 0.10979 -0.03919 -0.04851 -0.20616 56 2PZ -0.04459 -0.02305 -0.03730 0.06173 0.09732 57 3S 0.26412 -0.43521 0.83452 -0.56821 -0.60250 58 3PX 0.09849 0.32107 0.06278 0.00773 -0.70600 59 3PY -0.14360 0.81599 -0.15180 -0.20035 -1.01248 60 3PZ 0.01833 0.06037 -0.08948 0.24765 0.47935 61 4XX -0.00813 0.00181 -0.00988 0.00020 0.00494 62 4YY 0.00371 -0.00090 0.00072 -0.01203 0.00193 63 4ZZ -0.00300 0.00890 -0.00054 0.01488 -0.00258 64 4XY -0.00487 -0.00629 -0.00613 -0.00746 0.00528 65 4XZ 0.00291 -0.00991 -0.00113 -0.00507 0.00104 66 4YZ -0.00386 0.00693 0.00606 -0.00654 -0.00228 67 8 H 1S -0.01764 0.02929 -0.01693 -0.06549 -0.00839 68 2S -0.23882 1.09140 -0.51586 -0.10419 -0.92408 69 9 C 1S -0.08779 -0.01912 0.00818 0.02342 -0.04432 70 2S 0.08621 -0.03219 -0.01107 -0.01233 0.02679 71 2PX 0.14722 0.10563 0.07235 0.15195 -0.09544 72 2PY 0.04503 -0.05447 -0.00295 -0.10627 0.04199 73 2PZ 0.04643 0.06562 -0.08677 0.20775 0.04912 74 3S 1.47185 0.84565 -0.08637 -0.47207 1.00820 75 3PX 0.49997 0.15974 0.16635 0.75463 -0.69585 76 3PY -0.03217 -0.55644 -0.09300 -0.30910 0.24548 77 3PZ 0.21339 0.44627 -0.29590 0.73336 0.52368 78 4XX -0.00864 0.00153 0.00972 0.00616 -0.01399 79 4YY -0.00892 -0.00364 -0.00165 -0.00523 0.00193 80 4ZZ -0.00589 0.00081 -0.00678 0.00594 0.00478 81 4XY 0.00329 0.00142 -0.01022 0.00522 0.00895 82 4XZ 0.00410 -0.00331 -0.00430 -0.00456 0.02206 83 4YZ 0.00132 0.00433 0.01343 0.00410 -0.00915 84 10 C 1S 0.08778 0.01910 0.00824 -0.02519 -0.04365 85 2S -0.08624 0.03220 -0.01116 0.01338 0.02653 86 2PX -0.14721 -0.10560 0.07218 -0.15547 -0.08969 87 2PY 0.04493 -0.05457 0.00305 -0.10808 -0.03638 88 2PZ -0.04644 -0.06585 -0.08689 -0.20555 0.05747 89 3S -1.47162 -0.84495 -0.08688 0.51262 0.99440 90 3PX -0.49997 -0.15964 0.16561 -0.78157 -0.66725 91 3PY -0.03267 -0.55682 0.09339 -0.31943 -0.22697 92 3PZ -0.21327 -0.44655 -0.29625 -0.71149 0.55303 93 4XX 0.00863 -0.00153 0.00972 -0.00673 -0.01371 94 4YY 0.00892 0.00364 -0.00164 0.00529 0.00159 95 4ZZ 0.00589 -0.00083 -0.00676 -0.00573 0.00507 96 4XY 0.00328 0.00142 0.01023 0.00485 -0.00914 97 4XZ -0.00410 0.00332 -0.00429 0.00545 0.02186 98 4YZ 0.00133 0.00431 -0.01344 0.00447 0.00897 99 11 H 1S -0.01614 0.02370 -0.06126 0.05266 0.06156 100 2S -0.34059 0.39691 -0.36405 1.25994 0.07097 101 12 H 1S 0.02802 -0.00745 0.01026 0.01980 0.04047 102 2S 1.18349 0.40909 -0.00468 0.73798 0.07683 103 13 H 1S 0.01620 -0.02378 -0.06125 -0.05008 0.06385 104 2S 0.34097 -0.39791 -0.36423 -1.25554 0.12250 105 14 H 1S -0.02803 0.00753 0.01020 -0.01817 0.04106 106 2S -1.18370 -0.40868 -0.00621 -0.73464 0.10442 107 15 C 1S 0.00007 -0.00004 -0.09249 -0.00028 -0.01458 108 2S -0.00011 0.00005 0.16666 0.00039 0.02135 109 2PX -0.00001 -0.00002 0.09386 0.00072 0.03318 110 2PY 0.01930 0.01879 0.00001 -0.03377 0.00046 111 2PZ 0.00041 -0.00006 -0.04559 0.00204 0.10009 112 3S -0.00087 0.00054 1.24140 0.00382 0.19836 113 3PX -0.00001 -0.00002 0.37466 0.00332 0.16011 114 3PY -0.10661 0.14106 0.00005 -0.01108 -0.00046 115 3PZ 0.00114 -0.00018 -0.19012 0.00480 0.23573 116 4XX 0.00000 0.00001 0.01384 -0.00005 -0.00173 117 4YY 0.00002 -0.00001 -0.02296 0.00006 0.00290 118 4ZZ -0.00002 0.00001 0.00630 -0.00011 -0.00559 119 4XY -0.00137 0.00060 0.00000 -0.00013 0.00002 120 4XZ -0.00002 0.00000 0.01223 -0.00002 -0.00113 121 4YZ -0.00518 -0.00182 -0.00001 0.00364 -0.00008 122 16 C 1S -0.03664 -0.03639 0.05721 0.04376 -0.01103 123 2S 0.03310 0.06978 -0.09190 -0.09061 0.02229 124 2PX -0.05386 0.01198 0.04313 0.04891 -0.03742 125 2PY 0.02952 -0.01748 0.16545 -0.01058 -0.02330 126 2PZ -0.14407 -0.08257 0.03806 0.12961 0.03716 127 3S 0.78203 0.34238 -0.92157 -0.67253 0.11109 128 3PX 0.08219 0.12444 0.05253 -0.08648 0.02802 129 3PY 0.18759 -0.34411 0.40862 -0.09288 -0.01209 130 3PZ -0.34438 -0.24222 0.06048 0.45924 0.02511 131 4XX 0.00081 -0.00413 0.00226 0.00532 -0.00344 132 4YY -0.01158 -0.01007 0.00200 0.00868 0.00135 133 4ZZ -0.00061 0.00138 0.00317 -0.00408 0.00018 134 4XY 0.00148 -0.00025 0.01146 -0.00026 -0.00580 135 4XZ 0.00299 0.00037 -0.00396 -0.00709 0.00072 136 4YZ 0.00508 0.00544 -0.00232 -0.00452 0.00366 137 17 C 1S 0.03659 0.03649 0.05713 -0.04424 -0.00930 138 2S -0.03299 -0.06996 -0.09169 0.09153 0.01870 139 2PX 0.05399 -0.01192 0.04319 -0.05059 -0.03566 140 2PY 0.02959 -0.01778 -0.16542 -0.00932 0.02384 141 2PZ 0.14395 0.08273 0.03777 -0.12812 0.04213 142 3S -0.78134 -0.34406 -0.92093 0.67788 0.08403 143 3PX -0.08176 -0.12428 0.05291 0.08742 0.02403 144 3PY 0.18759 -0.34517 -0.40804 -0.09128 0.01706 145 3PZ 0.34436 0.24218 0.05965 -0.45835 0.04306 146 4XX -0.00082 0.00414 0.00226 -0.00546 -0.00325 147 4YY 0.01156 0.01006 0.00198 -0.00861 0.00172 148 4ZZ 0.00061 -0.00137 0.00318 0.00406 0.00002 149 4XY 0.00147 -0.00026 -0.01145 0.00000 0.00580 150 4XZ -0.00301 -0.00037 -0.00397 0.00713 0.00046 151 4YZ 0.00509 0.00545 0.00231 -0.00466 -0.00349 152 18 H 1S -0.00008 0.00002 0.00788 -0.00082 -0.04050 153 2S -0.00101 0.00005 -0.49398 -0.00890 -0.44000 154 19 H 1S -0.02483 -0.02101 0.00537 0.03983 0.00209 155 2S -0.57226 -0.65981 0.85415 0.70551 -0.03846 156 20 H 1S 0.02483 0.02102 0.00532 -0.03981 0.00369 157 2S 0.57134 0.66148 0.85274 -0.70824 -0.01136 158 21 H 1S 0.00000 0.00001 0.04982 -0.00011 -0.00446 159 2S 0.00096 -0.00036 -0.26531 0.00376 0.17483 160 22 O 1S 0.00013 0.00067 0.00820 -0.00064 0.00928 161 2S -0.00331 0.00881 -0.00038 -0.01686 -0.02769 162 2PX -0.02417 0.02822 0.15019 -0.02193 -0.05742 163 2PY -0.03273 -0.00571 0.14791 0.03161 0.00676 164 2PZ -0.02514 -0.03236 -0.11245 0.04638 -0.01803 165 3S 0.00707 -0.05803 -0.14925 0.09222 -0.06207 166 3PX -0.05587 0.05101 0.28460 0.02801 -0.07420 167 3PY -0.04071 0.04292 0.28988 0.00723 0.01646 168 3PZ -0.02813 -0.06536 -0.22952 0.05004 -0.02728 169 4XX 0.00245 0.00367 0.00273 -0.00223 0.00259 170 4YY 0.00297 0.00135 0.00827 -0.00885 -0.00337 171 4ZZ -0.00799 0.00101 0.00478 0.00040 -0.00021 172 4XY 0.00518 0.00068 -0.00007 -0.00498 -0.00106 173 4XZ 0.00314 0.00127 0.00604 -0.00470 -0.00200 174 4YZ -0.00420 -0.00002 -0.00568 0.00376 -0.00033 175 23 O 1S -0.00023 -0.00067 0.00819 0.00104 0.00926 176 2S 0.00347 -0.00883 -0.00033 0.01566 -0.02834 177 2PX 0.02400 -0.02806 0.15029 0.01944 -0.05797 178 2PY -0.03231 -0.00584 -0.14776 0.03136 -0.00813 179 2PZ 0.02511 0.03223 -0.11265 -0.04694 -0.01643 180 3S -0.00580 0.05815 -0.14929 -0.09494 -0.05853 181 3PX 0.05552 -0.05063 0.28475 -0.03123 -0.07254 182 3PY -0.03984 0.04258 -0.28968 0.00663 -0.01701 183 3PZ 0.02805 0.06515 -0.22987 -0.05090 -0.02577 184 4XX -0.00248 -0.00368 0.00273 0.00234 0.00252 185 4YY -0.00299 -0.00136 0.00827 0.00869 -0.00372 186 4ZZ 0.00795 -0.00103 0.00479 -0.00040 -0.00018 187 4XY 0.00520 0.00068 0.00006 -0.00494 0.00127 188 4XZ -0.00316 -0.00126 0.00604 0.00460 -0.00218 189 4YZ -0.00420 -0.00002 0.00569 0.00377 0.00018 61 62 63 64 65 V V V V V Eigenvalues -- 0.24620 0.30902 0.31326 0.32776 0.36082 1 1 C 1S -0.00748 -0.05393 0.05312 -0.01460 0.00335 2 2S 0.02690 0.05854 -0.04657 -0.00768 0.05230 3 2PX -0.03182 0.17838 0.08264 0.03450 0.01089 4 2PY -0.05491 -0.02982 0.11835 0.01636 -0.00554 5 2PZ -0.03108 0.00913 -0.23078 0.00403 0.01711 6 3S -0.14684 1.37720 -1.50603 0.48479 -0.40503 7 3PX 0.07980 0.68290 0.55023 -0.03317 0.04535 8 3PY -0.16770 -0.08784 0.85511 -0.25396 0.19871 9 3PZ -0.40869 -0.17145 -1.39396 0.19510 -0.21370 10 4XX 0.00226 -0.00919 -0.00153 0.01278 -0.00581 11 4YY -0.00496 0.01938 -0.00156 -0.00766 0.00220 12 4ZZ 0.00122 -0.01636 0.01047 -0.00637 0.00628 13 4XY 0.01348 0.00900 0.00611 -0.01141 -0.01238 14 4XZ -0.00318 0.01235 0.00195 -0.00072 -0.00371 15 4YZ -0.01959 -0.01488 -0.01656 0.00288 -0.00762 16 2 H 1S -0.03887 0.08104 -0.02015 -0.03615 0.00344 17 2S 0.08375 -0.13357 -0.41201 -0.05249 -0.10821 18 3 C 1S -0.00950 -0.04274 -0.06246 0.02359 -0.01308 19 2S 0.01340 0.04264 0.03076 -0.03277 0.00374 20 2PX 0.11954 -0.07737 0.04817 -0.03543 -0.01064 21 2PY -0.04857 -0.18683 0.05017 0.01199 0.02889 22 2PZ -0.10835 -0.02037 -0.14273 0.04250 -0.04884 23 3S 0.26555 1.29984 2.02407 -0.68213 0.54395 24 3PX 0.36755 -0.28713 0.37709 -0.12913 0.05802 25 3PY -0.29916 -1.34164 0.72932 0.23369 -0.15286 26 3PZ -0.53928 0.07999 -1.14752 0.32664 -0.41391 27 4XX -0.00398 0.00611 0.00314 0.00156 -0.00583 28 4YY -0.00516 -0.02135 0.00637 0.00185 0.00663 29 4ZZ 0.00859 0.01237 -0.02156 -0.00585 -0.00079 30 4XY 0.00523 0.00135 -0.01273 -0.00260 -0.00100 31 4XZ 0.00141 -0.01741 0.00243 0.00157 -0.01060 32 4YZ -0.00428 0.00178 0.03034 0.00046 -0.00276 33 4 H 1S 0.01226 0.06645 0.07548 0.00964 0.02508 34 2S 0.72700 0.16807 0.17956 -0.14612 0.17461 35 5 C 1S 0.00940 0.04327 -0.06206 -0.02372 0.01310 36 2S -0.01327 -0.04292 0.03036 0.03291 -0.00372 37 2PX -0.11974 0.07701 0.04892 0.03559 0.01061 38 2PY -0.04917 -0.18638 -0.05173 0.01190 0.02890 39 2PZ 0.10863 0.02156 -0.14245 -0.04271 0.04890 40 3S -0.26228 -1.31691 2.01213 0.68624 -0.54491 41 3PX -0.36886 0.28423 0.38007 0.12979 -0.05832 42 3PY -0.30144 -1.33527 -0.74100 0.23213 -0.15266 43 3PZ 0.54047 -0.07070 -1.14784 -0.32875 0.41440 44 4XX 0.00399 -0.00614 0.00309 -0.00155 0.00583 45 4YY 0.00512 0.02129 0.00657 -0.00183 -0.00663 46 4ZZ -0.00856 -0.01218 -0.02167 0.00582 0.00080 47 4XY 0.00521 0.00124 0.01274 -0.00256 -0.00100 48 4XZ -0.00146 0.01740 0.00259 -0.00157 0.01059 49 4YZ -0.00432 0.00205 -0.03032 0.00038 -0.00274 50 6 H 1S -0.01213 -0.06709 0.07492 -0.00944 -0.02511 51 2S -0.73068 -0.16940 0.17799 0.14621 -0.17474 52 7 C 1S 0.00736 0.05349 0.05354 0.01469 -0.00337 53 2S -0.02676 -0.05818 -0.04706 0.00760 -0.05228 54 2PX 0.03261 -0.17915 0.08120 -0.03423 -0.01080 55 2PY -0.05408 -0.02894 -0.11853 0.01622 -0.00544 56 2PZ 0.03055 -0.00718 -0.23086 -0.00457 -0.01700 57 3S 0.14878 -1.36464 -1.51707 -0.48754 0.40564 58 3PX -0.07635 -0.68786 0.54474 0.03459 -0.04559 59 3PY -0.16375 -0.08129 -0.85504 -0.25517 0.19926 60 3PZ 0.40593 0.18312 -1.39273 -0.19808 0.21446 61 4XX -0.00229 0.00921 -0.00142 -0.01276 0.00581 62 4YY 0.00496 -0.01935 -0.00175 0.00766 -0.00221 63 4ZZ -0.00120 0.01625 0.01061 0.00638 -0.00628 64 4XY 0.01346 0.00907 -0.00603 -0.01143 -0.01237 65 4XZ 0.00318 -0.01236 0.00184 0.00071 0.00371 66 4YZ -0.01956 -0.01503 0.01644 0.00292 -0.00761 67 8 H 1S 0.03890 -0.08084 -0.02093 0.03612 -0.00349 68 2S -0.07979 0.13642 -0.41113 0.05202 0.10858 69 9 C 1S 0.05947 0.01663 0.01253 0.00699 0.00836 70 2S -0.05778 -0.02187 -0.01007 0.01208 -0.01311 71 2PX 0.14291 0.11252 0.01367 -0.09749 -0.00183 72 2PY 0.29648 -0.15928 -0.06906 -0.02778 -0.01756 73 2PZ -0.02889 -0.22650 -0.02553 0.02877 0.03892 74 3S -1.11185 -0.25403 -0.51171 -0.31993 -0.07716 75 3PX 0.58957 0.51188 0.11099 -0.07383 0.06481 76 3PY 1.32134 -0.62941 -0.30316 -0.10544 -0.09032 77 3PZ -0.15838 -0.94718 0.15256 0.00498 0.14691 78 4XX -0.00650 -0.00254 -0.00216 -0.01203 0.00278 79 4YY 0.02615 -0.00971 0.01126 -0.00064 -0.00021 80 4ZZ -0.01184 0.01314 -0.00869 0.01073 0.00126 81 4XY 0.00494 0.00281 -0.02329 -0.00289 -0.00109 82 4XZ -0.00504 -0.01268 0.00481 -0.00760 -0.00044 83 4YZ -0.00353 -0.00338 0.00081 0.00125 -0.00082 84 10 C 1S -0.05926 -0.01676 0.01243 -0.00696 -0.00837 85 2S 0.05764 0.02195 -0.00990 -0.01215 0.01309 86 2PX -0.14269 -0.11261 0.01267 0.09768 0.00190 87 2PY 0.29660 -0.15991 0.06753 -0.02784 -0.01765 88 2PZ 0.02853 0.22673 -0.02356 -0.02867 -0.03891 89 3S 1.10706 0.25904 -0.51052 0.31876 0.07731 90 3PX -0.58737 -0.51298 0.10682 0.07443 -0.06474 91 3PY 1.32228 -0.63221 0.29727 -0.10464 -0.09042 92 3PZ 0.15561 0.94607 0.16088 -0.00493 -0.14712 93 4XX 0.00654 0.00254 -0.00218 0.01205 -0.00278 94 4YY -0.02615 0.00961 0.01138 0.00063 0.00019 95 4ZZ 0.01183 -0.01305 -0.00880 -0.01074 -0.00126 96 4XY 0.00501 0.00258 0.02330 -0.00285 -0.00109 97 4XZ 0.00494 0.01266 0.00491 0.00762 0.00043 98 4YZ -0.00357 -0.00338 -0.00083 0.00122 -0.00083 99 11 H 1S -0.04688 0.01713 -0.03044 0.05324 0.00448 100 2S -0.27172 -0.56967 0.20998 0.25672 0.22445 101 12 H 1S 0.04820 0.01557 -0.04366 0.03541 -0.00841 102 2S 0.64249 -0.21903 0.05531 -0.27879 0.02785 103 13 H 1S 0.04656 -0.01691 -0.03059 -0.05345 -0.00449 104 2S 0.27174 0.56784 0.21526 -0.25631 -0.22469 105 14 H 1S -0.04839 -0.01510 -0.04374 -0.03542 0.00845 106 2S -0.64296 0.21832 0.05747 0.27857 -0.02782 107 15 C 1S 0.00003 0.00000 0.00012 0.00000 0.00000 108 2S -0.00003 0.00009 -0.01902 -0.00003 -0.00001 109 2PX -0.00006 0.00006 -0.01404 0.00002 -0.00004 110 2PY -0.06298 -0.01110 0.00011 -0.06469 0.29535 111 2PZ -0.00030 0.00016 -0.04373 -0.00008 0.00014 112 3S -0.00043 0.00003 -0.00760 -0.00002 0.00004 113 3PX -0.00029 -0.00002 0.00356 0.00014 0.00004 114 3PY -0.18094 -0.05542 0.00070 -0.85629 -0.19899 115 3PZ -0.00071 0.00034 -0.08601 -0.00047 -0.00005 116 4XX 0.00000 0.00000 -0.00003 -0.00001 0.00000 117 4YY -0.00001 0.00002 -0.00697 0.00000 -0.00001 118 4ZZ 0.00001 0.00000 -0.00002 -0.00001 0.00001 119 4XY 0.00488 0.00229 0.00000 0.00644 -0.01143 120 4XZ 0.00001 -0.00002 0.00440 0.00001 -0.00001 121 4YZ -0.00274 0.00203 0.00002 -0.01035 0.01192 122 16 C 1S 0.00423 -0.01446 -0.00832 -0.00867 -0.11226 123 2S -0.01684 0.01384 0.02879 -0.03127 0.11061 124 2PX 0.03049 -0.02559 -0.00733 0.18346 -0.15332 125 2PY 0.02946 0.02690 0.00351 0.24395 0.19575 126 2PZ 0.02051 -0.08411 -0.04226 -0.09676 0.21351 127 3S 0.04257 0.32744 0.19262 0.97589 2.60176 128 3PX 0.13824 0.15946 0.05224 0.73800 -1.05226 129 3PY 0.18358 0.14258 -0.09971 1.66722 2.06178 130 3PZ 0.02631 -0.20670 0.00827 -0.26955 0.88840 131 4XX 0.00316 0.00034 0.00189 0.01003 0.00556 132 4YY -0.00321 -0.00572 0.00558 -0.02375 -0.02721 133 4ZZ -0.00164 -0.00128 -0.00294 0.00219 0.01324 134 4XY 0.00077 -0.00139 -0.00811 -0.00445 -0.00112 135 4XZ -0.00401 0.00170 -0.00486 -0.01471 0.00926 136 4YZ -0.00217 -0.00020 -0.00149 -0.00159 -0.00574 137 17 C 1S -0.00420 0.01455 -0.00816 0.00865 0.11225 138 2S 0.01684 -0.01412 0.02852 0.03133 -0.11063 139 2PX -0.03023 0.02577 -0.00672 -0.18367 0.15320 140 2PY 0.02935 0.02680 -0.00367 0.24389 0.19591 141 2PZ -0.02087 0.08444 -0.04176 0.09695 -0.21329 142 3S -0.04266 -0.32940 0.19060 -0.97577 -2.60174 143 3PX -0.13810 -0.15985 0.05268 -0.73816 1.05168 144 3PY 0.18371 0.14140 0.09845 1.66692 2.06273 145 3PZ -0.02655 0.20685 0.00928 0.27073 -0.88666 146 4XX -0.00314 -0.00036 0.00191 -0.01002 -0.00556 147 4YY 0.00322 0.00567 0.00559 0.02376 0.02722 148 4ZZ 0.00163 0.00131 -0.00293 -0.00220 -0.01325 149 4XY 0.00074 -0.00148 0.00810 -0.00444 -0.00112 150 4XZ 0.00400 -0.00166 -0.00491 0.01471 -0.00926 151 4YZ -0.00214 -0.00021 0.00149 -0.00156 -0.00571 152 18 H 1S 0.00011 -0.00002 0.00599 0.00002 0.00000 153 2S 0.00111 -0.00055 0.14187 0.00017 -0.00006 154 19 H 1S -0.00365 -0.02760 0.00628 0.01368 -0.07846 155 2S 0.12497 -0.28432 -0.27951 0.40239 1.20114 156 20 H 1S 0.00363 0.02758 0.00654 -0.01372 0.07839 157 2S -0.12574 0.28707 -0.27662 -0.40288 -1.20068 158 21 H 1S 0.00003 -0.00002 0.00644 0.00000 -0.00001 159 2S -0.00042 0.00020 -0.05355 -0.00001 0.00001 160 22 O 1S -0.00135 0.00120 0.00152 0.02359 -0.03924 161 2S 0.00482 0.01818 -0.00364 -0.05434 0.03337 162 2PX -0.04187 -0.00283 0.00325 -0.21626 0.16463 163 2PY -0.01432 0.00224 0.02445 -0.06559 -0.02543 164 2PZ 0.04511 0.00862 -0.00956 0.16647 -0.12800 165 3S -0.00075 -0.09510 -0.03499 -0.26950 0.84709 166 3PX -0.08016 -0.05429 -0.00904 -0.49677 0.33969 167 3PY -0.03667 -0.01118 0.00041 -0.17527 -0.32083 168 3PZ 0.08424 0.02315 0.00608 0.38026 -0.18925 169 4XX -0.00169 0.00602 -0.00188 0.00127 -0.01997 170 4YY 0.00170 0.00750 0.00105 0.00968 0.00064 171 4ZZ 0.00069 0.00460 0.00172 -0.00104 -0.01928 172 4XY 0.00031 -0.00138 -0.00138 0.01678 0.02191 173 4XZ 0.00029 0.00129 0.00113 -0.00127 -0.01214 174 4YZ -0.00106 -0.00624 0.00157 -0.01240 -0.01489 175 23 O 1S 0.00129 -0.00122 0.00156 -0.02358 0.03926 176 2S -0.00465 -0.01811 -0.00388 0.05427 -0.03343 177 2PX 0.04223 0.00287 0.00277 0.21624 -0.16467 178 2PY -0.01428 0.00247 -0.02431 -0.06550 -0.02557 179 2PZ -0.04511 -0.00861 -0.00922 -0.16651 0.12801 180 3S 0.00114 0.09552 -0.03496 0.26968 -0.84730 181 3PX 0.08062 0.05445 -0.00974 0.49685 -0.33968 182 3PY -0.03648 -0.01113 -0.00025 -0.17487 -0.32117 183 3PZ -0.08422 -0.02329 0.00676 -0.38043 0.18905 184 4XX 0.00168 -0.00601 -0.00192 -0.00129 0.01996 185 4YY -0.00168 -0.00750 0.00102 -0.00968 -0.00061 186 4ZZ -0.00068 -0.00462 0.00168 0.00101 0.01926 187 4XY 0.00030 -0.00140 0.00134 0.01679 0.02191 188 4XZ -0.00028 -0.00128 0.00112 0.00128 0.01216 189 4YZ -0.00107 -0.00622 -0.00160 -0.01242 -0.01491 66 67 68 69 70 V V V V V Eigenvalues -- 0.43472 0.46752 0.47746 0.49765 0.50620 1 1 C 1S -0.07682 0.00149 0.04904 0.00884 -0.00271 2 2S 0.05741 -0.12489 0.00515 0.00243 -0.00977 3 2PX 0.10960 0.16563 0.14267 -0.12236 0.03565 4 2PY -0.12448 0.05640 0.05995 -0.02650 -0.04086 5 2PZ -0.15268 -0.10996 -0.13099 0.06354 -0.26931 6 3S 2.19618 0.12833 -2.27243 -0.17953 -0.19229 7 3PX 0.77574 -0.23912 0.97741 0.26947 -0.14265 8 3PY -1.78118 -0.09499 1.05758 0.19094 0.14752 9 3PZ -0.19183 0.21088 -2.15162 -0.18765 0.39294 10 4XX -0.00352 -0.00550 -0.01502 -0.01418 0.02520 11 4YY -0.00197 0.00158 -0.00761 0.00443 -0.00747 12 4ZZ 0.01168 -0.00894 0.02366 0.01329 -0.01447 13 4XY 0.00464 0.00010 0.00360 0.02058 -0.01850 14 4XZ -0.00927 0.01175 0.00438 0.01328 0.00309 15 4YZ 0.01749 0.02112 -0.01258 -0.02546 0.01702 16 2 H 1S -0.08867 0.02977 -0.02506 0.01837 -0.05157 17 2S 0.72490 0.02332 -0.29799 -0.06055 -0.05028 18 3 C 1S 0.08999 -0.00603 -0.04287 -0.00799 -0.00083 19 2S -0.01939 -0.03996 0.01753 -0.19437 -0.30779 20 2PX -0.08146 0.12754 0.03906 0.13930 -0.10157 21 2PY 0.18053 -0.10536 0.19294 0.25978 -0.08433 22 2PZ 0.05711 0.14303 -0.19050 -0.08253 0.10660 23 3S -3.41690 0.02354 1.73495 0.33512 0.32174 24 3PX -0.68869 -0.07455 0.66865 -0.13660 0.12028 25 3PY 2.42054 0.20416 1.47869 -0.33319 0.13634 26 3PZ 1.20585 -0.15200 -2.31300 0.06451 -0.10456 27 4XX -0.00386 0.00136 0.00375 0.01357 0.00822 28 4YY 0.01172 0.01174 0.01614 -0.05875 -0.03020 29 4ZZ -0.00647 -0.02647 -0.01389 -0.00086 -0.04214 30 4XY -0.00302 -0.01026 0.00269 0.00772 -0.00109 31 4XZ 0.00319 0.00350 -0.00363 0.01049 0.03043 32 4YZ 0.01015 0.01758 -0.00502 -0.01028 0.00336 33 4 H 1S 0.04634 0.01055 -0.05831 -0.08467 -0.11403 34 2S -0.98635 -0.04887 0.49692 -0.01494 -0.02446 35 5 C 1S -0.08998 -0.00600 0.04287 -0.00799 -0.00086 36 2S 0.01931 -0.04004 -0.01762 -0.19437 -0.30778 37 2PX 0.08131 0.12745 -0.03923 0.13937 -0.10130 38 2PY 0.18054 0.10567 0.19275 -0.25979 0.08421 39 2PZ -0.05712 0.14337 0.19042 -0.08260 0.10667 40 3S 3.41713 0.02244 -1.73518 0.33510 0.32226 41 3PX 0.68872 -0.07503 -0.66912 -0.13666 0.12029 42 3PY 2.42095 -0.20129 1.47839 0.33269 -0.13702 43 3PZ -1.20526 -0.14950 2.31343 0.06437 -0.10547 44 4XX 0.00386 0.00136 -0.00374 0.01357 0.00823 45 4YY -0.01173 0.01172 -0.01617 -0.05876 -0.03020 46 4ZZ 0.00648 -0.02646 0.01390 -0.00086 -0.04216 47 4XY -0.00302 0.01026 0.00269 -0.00771 0.00108 48 4XZ -0.00318 0.00352 0.00365 0.01049 0.03043 49 4YZ 0.01014 -0.01757 -0.00502 0.01026 -0.00336 50 6 H 1S -0.04634 0.01059 0.05822 -0.08468 -0.11412 51 2S 0.98641 -0.04911 -0.49688 -0.01500 -0.02439 52 7 C 1S 0.07682 0.00144 -0.04903 0.00883 -0.00270 53 2S -0.05738 -0.12494 -0.00500 0.00238 -0.00980 54 2PX -0.10974 0.16547 -0.14303 -0.12232 0.03609 55 2PY -0.12460 -0.05638 0.06003 0.02646 0.04092 56 2PZ 0.15263 -0.10969 0.13076 0.06352 -0.26940 57 3S -2.19658 0.13064 2.27209 -0.17961 -0.19260 58 3PX -0.77563 -0.24072 -0.97785 0.26962 -0.14286 59 3PY -1.78173 0.09581 1.05680 -0.19085 -0.14781 60 3PZ 0.19123 0.21384 2.15196 -0.18808 0.39193 61 4XX 0.00353 -0.00549 0.01505 -0.01418 0.02519 62 4YY 0.00196 0.00159 0.00761 0.00440 -0.00747 63 4ZZ -0.01168 -0.00899 -0.02366 0.01331 -0.01445 64 4XY 0.00463 -0.00005 0.00363 -0.02060 0.01852 65 4XZ 0.00928 0.01175 -0.00439 0.01328 0.00312 66 4YZ 0.01751 -0.02112 -0.01254 0.02546 -0.01700 67 8 H 1S 0.08871 0.02979 0.02499 0.01833 -0.05156 68 2S -0.72533 0.02338 0.29814 -0.06049 -0.05032 69 9 C 1S 0.05415 -0.00134 -0.00888 0.00335 -0.00074 70 2S 0.01822 -0.04010 -0.00066 -0.04740 -0.02161 71 2PX 0.11376 0.05476 0.10427 0.11641 -0.10720 72 2PY -0.04444 0.15950 -0.19038 -0.17176 0.16969 73 2PZ -0.04050 0.08136 -0.03958 -0.08789 -0.11216 74 3S -1.79411 0.13577 0.13912 0.04608 0.15454 75 3PX 1.34857 -0.03260 0.37619 -0.10936 0.06704 76 3PY 0.26221 -0.13317 -1.18386 0.18717 -0.20189 77 3PZ -1.16837 -0.13834 0.06894 0.13981 0.13617 78 4XX 0.01716 0.02604 0.01814 -0.00811 -0.00930 79 4YY -0.00314 -0.02824 -0.00722 0.02262 -0.03462 80 4ZZ -0.01095 -0.00281 -0.00915 -0.01593 0.04239 81 4XY 0.00191 0.00534 -0.00855 0.00664 -0.02813 82 4XZ -0.02372 -0.00136 0.00891 0.01611 -0.03105 83 4YZ 0.00128 0.01794 -0.00044 -0.00549 -0.01051 84 10 C 1S -0.05416 -0.00135 0.00889 0.00334 -0.00073 85 2S -0.01820 -0.04004 0.00069 -0.04745 -0.02164 86 2PX -0.11374 0.05449 -0.10427 0.11648 -0.10701 87 2PY -0.04435 -0.15949 -0.19027 0.17178 -0.16985 88 2PZ 0.04039 0.08159 0.03956 -0.08791 -0.11219 89 3S 1.79450 0.13573 -0.13909 0.04619 0.15464 90 3PX -1.34934 -0.03329 -0.37559 -0.10935 0.06732 91 3PY 0.26144 0.13157 -1.18422 -0.18695 0.20252 92 3PZ 1.16819 -0.13797 -0.06870 0.13978 0.13607 93 4XX -0.01721 0.02600 -0.01816 -0.00811 -0.00930 94 4YY 0.00317 -0.02827 0.00724 0.02261 -0.03456 95 4ZZ 0.01099 -0.00275 0.00916 -0.01593 0.04235 96 4XY 0.00189 -0.00530 -0.00857 -0.00666 0.02814 97 4XZ 0.02371 -0.00135 -0.00894 0.01611 -0.03112 98 4YZ 0.00127 -0.01793 -0.00045 0.00549 0.01051 99 11 H 1S -0.06785 -0.05979 -0.05123 -0.02126 0.15000 100 2S -0.27900 -0.05175 0.24869 0.04992 -0.05871 101 12 H 1S 0.04342 0.07773 -0.05838 0.00926 -0.14158 102 2S 0.26223 -0.06287 0.05022 -0.05242 0.06765 103 13 H 1S 0.06780 -0.05955 0.05128 -0.02129 0.14994 104 2S 0.27924 -0.05162 -0.24858 0.04994 -0.05866 105 14 H 1S -0.04333 0.07786 0.05827 0.00927 -0.14153 106 2S -0.26234 -0.06311 -0.05010 -0.05240 0.06770 107 15 C 1S 0.00000 0.00308 0.00000 0.00517 0.01468 108 2S 0.00006 -0.27363 0.00013 -0.24904 -0.14792 109 2PX -0.00002 -0.26061 0.00013 -0.50233 -0.29209 110 2PY 0.12253 -0.00025 -0.26902 -0.00023 0.00029 111 2PZ 0.00004 0.27981 -0.00032 0.29436 0.07487 112 3S -0.00006 0.71536 -0.00039 0.69136 0.23182 113 3PX -0.00001 0.54083 -0.00023 1.12752 0.48544 114 3PY -0.07214 0.00054 0.31054 0.00036 -0.00059 115 3PZ 0.00007 -0.61832 0.00059 -0.51070 -0.00693 116 4XX 0.00001 -0.02518 0.00002 0.01835 0.01778 117 4YY -0.00001 0.02880 -0.00002 0.02631 0.00708 118 4ZZ 0.00000 0.00226 -0.00001 -0.02403 -0.00679 119 4XY -0.00473 0.00000 0.01032 -0.00001 -0.00002 120 4XZ 0.00000 0.00833 0.00000 0.03348 -0.00595 121 4YZ 0.00694 0.00001 -0.00661 0.00002 0.00002 122 16 C 1S -0.00833 -0.00239 0.00932 0.00906 0.02235 123 2S 0.03426 -0.19158 -0.07563 -0.00252 -0.09938 124 2PX -0.06217 -0.00064 0.16630 -0.12289 0.11434 125 2PY -0.04217 -0.27013 0.07405 -0.04061 0.20908 126 2PZ 0.00929 0.27008 -0.02521 -0.09069 -0.22650 127 3S 0.09455 0.00526 0.03274 0.06720 0.16823 128 3PX 0.15058 -0.01434 -0.12671 0.22527 -0.04277 129 3PY -0.10825 0.34950 0.18581 -0.05222 -0.27224 130 3PZ -0.02291 -0.40564 -0.04276 0.01224 0.23017 131 4XX -0.00382 0.00286 -0.00464 0.01555 -0.00390 132 4YY 0.00447 -0.06330 -0.00876 -0.01637 0.00329 133 4ZZ 0.00231 0.02403 0.00887 0.01614 0.01561 134 4XY -0.00239 0.00323 0.00570 -0.01435 0.01634 135 4XZ 0.00193 0.02677 -0.00156 -0.00696 -0.01467 136 4YZ 0.00146 0.00083 -0.00467 0.01030 -0.00470 137 17 C 1S 0.00833 -0.00242 -0.00931 0.00907 0.02231 138 2S -0.03423 -0.19141 0.07589 -0.00257 -0.09946 139 2PX 0.06235 -0.00061 -0.16663 -0.12293 0.11401 140 2PY -0.04227 0.26994 0.07358 0.04074 -0.20888 141 2PZ -0.00954 0.27025 0.02483 -0.09064 -0.22662 142 3S -0.09452 0.00605 -0.03276 0.06699 0.16939 143 3PX -0.15074 -0.01481 0.12705 0.22529 -0.04214 144 3PY -0.10812 -0.35015 0.18632 0.05264 0.27173 145 3PZ 0.02305 -0.40553 0.04363 0.01234 0.23060 146 4XX 0.00383 0.00289 0.00463 0.01555 -0.00393 147 4YY -0.00447 -0.06328 0.00886 -0.01634 0.00327 148 4ZZ -0.00231 0.02403 -0.00891 0.01613 0.01559 149 4XY -0.00240 -0.00323 0.00574 0.01437 -0.01634 150 4XZ -0.00193 0.02673 0.00150 -0.00695 -0.01463 151 4YZ 0.00146 -0.00091 -0.00468 -0.01033 0.00470 152 18 H 1S -0.00002 0.07310 -0.00006 0.02585 -0.01984 153 2S -0.00006 0.01709 -0.00006 -0.12022 -0.08812 154 19 H 1S -0.00251 -0.13726 0.00819 0.05460 0.10250 155 2S -0.21436 0.02781 0.26135 -0.20104 0.01991 156 20 H 1S 0.00262 -0.13715 -0.00790 0.05460 0.10239 157 2S 0.21436 0.02799 -0.26144 -0.20113 0.02004 158 21 H 1S 0.00003 -0.00378 0.00004 0.20615 0.09972 159 2S -0.00001 -0.01421 0.00005 0.14210 0.08842 160 22 O 1S -0.00409 0.01268 0.00709 0.00147 -0.00873 161 2S 0.02501 -0.01891 -0.00496 0.13398 0.11228 162 2PX 0.06843 -0.07193 -0.06803 -0.05703 -0.00084 163 2PY 0.01793 -0.07670 -0.02366 -0.06572 -0.15292 164 2PZ -0.01139 0.05522 0.04982 0.00231 -0.09815 165 3S -0.00403 -0.27484 -0.13835 -0.55016 -0.35274 166 3PX 0.02741 0.08576 -0.02698 -0.02378 -0.04957 167 3PY 0.01176 0.26477 0.01187 0.21460 0.07698 168 3PZ -0.00061 0.03524 -0.00374 -0.05747 -0.01741 169 4XX -0.00128 0.03461 0.00546 0.04661 0.00604 170 4YY 0.00852 -0.05693 -0.00560 -0.01437 0.00596 171 4ZZ 0.00325 0.02025 0.01031 0.06251 0.02916 172 4XY 0.00653 -0.01780 -0.02275 -0.02887 0.00222 173 4XZ -0.00233 0.01745 -0.00444 0.01178 0.03759 174 4YZ -0.00786 0.01932 0.01909 0.01525 0.00192 175 23 O 1S 0.00408 0.01267 -0.00710 0.00147 -0.00873 176 2S -0.02489 -0.01900 0.00493 0.13399 0.11237 177 2PX -0.06833 -0.07199 0.06802 -0.05700 -0.00083 178 2PY 0.01790 0.07662 -0.02373 0.06566 0.15322 179 2PZ 0.01137 0.05527 -0.04998 0.00237 -0.09814 180 3S 0.00385 -0.27429 0.13885 -0.55012 -0.35327 181 3PX -0.02747 0.08587 0.02686 -0.02370 -0.04929 182 3PY 0.01180 -0.26461 0.01224 -0.21461 -0.07707 183 3PZ 0.00060 0.03504 0.00363 -0.05767 -0.01756 184 4XX 0.00128 0.03458 -0.00551 0.04660 0.00603 185 4YY -0.00847 -0.05691 0.00563 -0.01433 0.00596 186 4ZZ -0.00323 0.02018 -0.01033 0.06249 0.02917 187 4XY 0.00653 0.01779 -0.02276 0.02887 -0.00221 188 4XZ 0.00234 0.01746 0.00439 0.01180 0.03766 189 4YZ -0.00786 -0.01937 0.01912 -0.01532 -0.00196 71 72 73 74 75 V V V V V Eigenvalues -- 0.52494 0.53579 0.53751 0.56729 0.56855 1 1 C 1S 0.00483 -0.02006 0.00744 -0.03717 -0.00088 2 2S -0.00186 0.01647 0.10695 0.00262 -0.02101 3 2PX -0.12299 0.05255 0.04975 -0.08800 -0.22242 4 2PY -0.07526 -0.02641 -0.04995 -0.14158 -0.14051 5 2PZ -0.18792 -0.04335 0.00229 -0.13271 -0.30748 6 3S -0.37297 0.62504 0.04061 -0.03643 -0.84000 7 3PX 0.29096 -0.17913 0.04045 0.09840 0.35716 8 3PY 0.34297 -0.35188 -0.11184 -0.00370 0.67933 9 3PZ 0.36458 0.44822 0.10828 0.39793 0.52345 10 4XX -0.00614 0.00670 0.01515 0.02130 0.02041 11 4YY 0.02538 -0.00368 -0.02658 -0.05397 -0.01567 12 4ZZ -0.01147 -0.00346 0.04152 -0.00473 -0.02915 13 4XY 0.01818 -0.01628 -0.02437 0.04287 0.04507 14 4XZ 0.02489 0.00277 -0.03989 0.04058 0.03780 15 4YZ 0.01720 0.00369 0.01602 0.01787 0.00178 16 2 H 1S 0.04379 -0.02684 -0.10620 -0.33216 -0.15552 17 2S -0.10878 0.10485 0.20365 0.16324 -0.16755 18 3 C 1S 0.00200 0.00167 -0.00283 0.01136 -0.01660 19 2S -0.19546 -0.04232 0.17969 -0.08004 -0.10244 20 2PX -0.04467 0.10540 0.26801 -0.05238 -0.26973 21 2PY 0.00243 -0.06824 -0.12403 -0.21335 -0.27062 22 2PZ 0.09143 0.13331 -0.01029 0.06954 -0.01777 23 3S 0.27847 -0.39055 -0.20298 -0.04244 0.43002 24 3PX -0.00555 -0.36012 -0.22052 -0.02880 0.29501 25 3PY -0.00493 -0.08100 0.17925 0.24412 0.17007 26 3PZ -0.16283 0.45099 0.08219 0.05427 -0.17295 27 4XX 0.00038 0.00582 -0.00383 -0.01166 0.01253 28 4YY -0.02583 -0.01583 0.04270 0.01561 -0.05889 29 4ZZ 0.00104 -0.00989 -0.01357 -0.00695 0.01248 30 4XY 0.00183 0.00257 -0.00138 0.02302 -0.00808 31 4XZ 0.01178 0.00234 0.02140 0.02728 0.03078 32 4YZ 0.01746 0.00305 -0.03172 -0.02852 0.00556 33 4 H 1S -0.00738 -0.05254 -0.15265 -0.14109 -0.11386 34 2S -0.05294 -0.24485 0.08260 0.02575 -0.00622 35 5 C 1S 0.00198 -0.00169 -0.00283 0.01101 0.01684 36 2S -0.19543 0.04242 0.17955 -0.08238 0.10110 37 2PX -0.04463 -0.10497 0.26794 -0.05847 0.26867 38 2PY -0.00258 -0.06799 0.12429 0.21924 -0.26567 39 2PZ 0.09139 -0.13335 -0.01005 0.06920 0.01900 40 3S 0.27901 0.39069 -0.20330 -0.03309 -0.43086 41 3PX -0.00529 0.35991 -0.22103 -0.02217 -0.29575 42 3PY 0.00457 -0.08126 -0.17920 -0.24796 0.16443 43 3PZ -0.16370 -0.45091 0.08275 0.05045 0.17419 44 4XX 0.00037 -0.00581 -0.00382 -0.01139 -0.01277 45 4YY -0.02581 0.01588 0.04263 0.01429 0.05928 46 4ZZ 0.00102 0.00982 -0.01356 -0.00663 -0.01264 47 4XY -0.00183 0.00257 0.00137 -0.02285 -0.00862 48 4XZ 0.01177 -0.00229 0.02142 0.02794 -0.03017 49 4YZ -0.01746 0.00312 0.03173 0.02840 0.00630 50 6 H 1S -0.00737 0.05213 -0.15278 -0.14351 0.11041 51 2S -0.05270 0.24499 0.08215 0.02554 0.00711 52 7 C 1S 0.00483 0.02008 0.00742 -0.03719 0.00007 53 2S -0.00199 -0.01630 0.10697 0.00197 0.02157 54 2PX -0.12278 -0.05231 0.04948 -0.09298 0.22035 55 2PY 0.07520 -0.02629 0.05010 0.14479 -0.13702 56 2PZ -0.18786 0.04323 0.00204 -0.13939 0.30457 57 3S -0.37326 -0.62518 0.04106 -0.05448 0.83805 58 3PX 0.29107 0.17924 0.04070 0.10630 -0.35440 59 3PY -0.34295 -0.35186 0.11197 -0.01136 0.67856 60 3PZ 0.36360 -0.44802 0.10950 0.40925 -0.51461 61 4XX -0.00615 -0.00664 0.01517 0.02172 -0.01990 62 4YY 0.02536 0.00360 -0.02658 -0.05431 0.01438 63 4ZZ -0.01146 0.00354 0.04149 -0.00540 0.02914 64 4XY -0.01817 -0.01619 0.02438 -0.04386 0.04414 65 4XZ 0.02490 -0.00287 -0.03985 0.04142 -0.03696 66 4YZ -0.01718 0.00365 -0.01605 -0.01795 0.00140 67 8 H 1S 0.04379 0.02662 -0.10634 -0.33560 0.14779 68 2S -0.10864 -0.10460 0.20376 0.15951 0.17123 69 9 C 1S 0.00239 0.01348 -0.00323 0.01162 0.00007 70 2S -0.12212 -0.03107 0.13346 -0.05206 -0.11699 71 2PX 0.23148 -0.04497 -0.17651 0.20365 0.26691 72 2PY 0.14041 0.06266 0.05195 -0.39123 -0.02073 73 2PZ -0.07521 0.01477 0.32986 -0.00101 -0.18619 74 3S 0.21772 -0.12577 -0.19103 0.34838 0.64314 75 3PX -0.29150 0.16450 0.20197 -0.23059 -0.64877 76 3PY -0.19347 0.18928 -0.08132 0.59148 -0.13998 77 3PZ 0.04976 -0.13227 -0.40391 -0.10928 0.47146 78 4XX 0.03044 -0.00490 0.04421 -0.00854 -0.00332 79 4YY -0.04409 0.00453 0.01152 0.05956 -0.00244 80 4ZZ 0.00277 0.00150 -0.03424 -0.03030 0.00949 81 4XY 0.00974 -0.00008 0.00461 -0.01486 -0.00127 82 4XZ 0.01672 -0.01690 -0.00214 -0.01245 0.00252 83 4YZ 0.01568 0.00105 0.03405 0.02815 0.00211 84 10 C 1S 0.00237 -0.01350 -0.00321 0.01161 0.00018 85 2S -0.12209 0.03133 0.13332 -0.05447 0.11599 86 2PX 0.23169 0.04451 -0.17654 0.20938 -0.26253 87 2PY -0.14008 0.06215 -0.05197 0.39205 -0.01234 88 2PZ -0.07490 -0.01425 0.32965 -0.00512 0.18613 89 3S 0.21759 0.12528 -0.19095 0.36186 -0.63563 90 3PX -0.29149 -0.16424 0.20199 -0.24420 0.64386 91 3PY 0.19376 0.19004 0.08097 -0.58896 -0.15238 92 3PZ 0.04937 0.13161 -0.40383 -0.09900 -0.47365 93 4XX 0.03040 0.00496 0.04424 -0.00856 0.00318 94 4YY -0.04412 -0.00459 0.01149 0.05946 0.00376 95 4ZZ 0.00281 -0.00149 -0.03425 -0.03008 -0.01019 96 4XY -0.00968 -0.00005 -0.00460 0.01482 -0.00086 97 4XZ 0.01672 0.01689 -0.00208 -0.01236 -0.00275 98 4YZ -0.01565 0.00100 -0.03407 -0.02822 0.00141 99 11 H 1S -0.00778 0.01596 -0.21319 -0.12831 0.08135 100 2S -0.03460 -0.03101 0.09123 -0.03840 0.05793 101 12 H 1S 0.10643 0.03713 0.09733 -0.07033 0.04870 102 2S -0.11150 0.00450 -0.06533 0.02855 0.00563 103 13 H 1S -0.00771 -0.01625 -0.21323 -0.12660 -0.08439 104 2S -0.03436 0.03124 0.09123 -0.03717 -0.05864 105 14 H 1S 0.10651 -0.03697 0.09725 -0.06931 -0.05027 106 2S -0.11156 -0.00456 -0.06522 0.02903 -0.00493 107 15 C 1S -0.01572 0.00001 -0.00331 -0.00074 -0.00001 108 2S 0.12152 -0.00010 -0.01256 -0.01012 -0.00006 109 2PX 0.11662 -0.00013 -0.12534 0.07109 0.00081 110 2PY 0.00014 -0.82417 0.00088 -0.00013 0.00461 111 2PZ -0.36151 -0.00025 -0.02173 0.03277 0.00049 112 3S -0.21594 0.00012 0.04216 0.02948 0.00028 113 3PX -0.13824 0.00037 0.42157 -0.24876 -0.00261 114 3PY -0.00014 1.43800 -0.00144 0.00042 -0.03106 115 3PZ 0.72988 0.00057 0.08277 -0.00110 -0.00038 116 4XX 0.02444 0.00000 0.01139 -0.00289 -0.00004 117 4YY -0.02581 0.00006 0.00404 0.00300 0.00006 118 4ZZ -0.03533 -0.00005 -0.01928 0.00189 0.00002 119 4XY 0.00001 0.05054 -0.00005 0.00002 -0.00016 120 4XZ 0.00927 0.00003 0.01998 -0.01901 -0.00019 121 4YZ 0.00000 -0.04403 0.00005 0.00002 -0.00230 122 16 C 1S -0.01613 -0.05053 0.00887 -0.01040 0.00681 123 2S -0.03195 0.13062 0.21322 -0.22411 0.21311 124 2PX -0.40219 -0.11018 -0.19755 0.02827 0.18755 125 2PY -0.14301 0.07156 0.12481 -0.01500 0.03598 126 2PZ -0.08826 0.09590 -0.10306 -0.02941 0.17667 127 3S -0.01778 0.86819 -0.19566 0.44443 -0.91964 128 3PX 0.47107 -0.19155 0.36434 -0.06479 -0.31979 129 3PY 0.24921 0.62689 -0.22548 -0.04024 -0.22891 130 3PZ 0.18955 0.20375 0.01438 0.09282 -0.76318 131 4XX -0.01053 -0.00209 -0.00608 0.01341 0.00421 132 4YY -0.01629 -0.00511 0.04130 -0.03086 -0.00150 133 4ZZ -0.00291 -0.00115 -0.00298 -0.01187 0.01972 134 4XY -0.03047 0.01475 -0.02988 -0.00231 -0.00471 135 4XZ 0.01494 0.01795 -0.02123 0.01830 -0.00495 136 4YZ 0.02095 -0.01055 0.01806 -0.04228 -0.00514 137 17 C 1S -0.01611 0.05057 0.00876 -0.01021 -0.00706 138 2S -0.03228 -0.13031 0.21344 -0.21933 -0.21782 139 2PX -0.40185 0.11006 -0.19704 0.03264 -0.18726 140 2PY 0.14276 0.07112 -0.12541 0.01444 0.03635 141 2PZ -0.08816 -0.09620 -0.10284 -0.02546 -0.17695 142 3S -0.01676 -0.86815 -0.19389 0.42377 0.92960 143 3PX 0.47099 0.19183 0.36254 -0.07261 0.31934 144 3PY -0.24970 0.62808 0.22420 0.04519 -0.22813 145 3PZ 0.18980 -0.20309 0.01461 0.07594 0.76460 146 4XX -0.01052 0.00207 -0.00605 0.01355 -0.00389 147 4YY -0.01629 0.00522 0.04124 -0.03089 0.00086 148 4ZZ -0.00291 0.00113 -0.00296 -0.01136 -0.02001 149 4XY 0.03046 0.01478 0.02986 0.00242 -0.00458 150 4XZ 0.01496 -0.01798 -0.02120 0.01818 0.00537 151 4YZ -0.02095 -0.01056 -0.01798 0.04238 -0.00415 152 18 H 1S -0.16135 -0.00003 -0.02196 -0.05163 -0.00051 153 2S -0.17196 -0.00011 -0.11382 0.01875 0.00032 154 19 H 1S 0.03624 -0.09916 0.11305 -0.14621 -0.02808 155 2S 0.10734 0.30814 -0.20641 0.04250 -0.19123 156 20 H 1S 0.03640 0.09935 0.11279 -0.14678 0.02467 157 2S 0.10782 -0.30853 -0.20542 0.03838 0.19186 158 21 H 1S 0.04595 0.00012 0.12051 -0.07487 -0.00080 159 2S 0.05408 0.00020 0.16407 -0.09763 -0.00103 160 22 O 1S 0.00248 -0.00897 -0.00660 0.00549 0.00431 161 2S -0.13362 0.07654 -0.02411 -0.03768 0.03444 162 2PX -0.08358 0.00693 -0.09150 0.02304 0.00272 163 2PY 0.17454 -0.25719 0.00108 -0.05894 -0.00274 164 2PZ -0.05331 -0.03688 -0.06538 -0.01198 -0.01320 165 3S 0.51846 -0.38345 0.18040 -0.06895 -0.23169 166 3PX -0.02369 0.26067 0.04298 -0.05252 -0.14724 167 3PY -0.15364 0.05953 -0.07104 0.04821 0.04188 168 3PZ -0.10364 -0.18239 -0.07720 0.06451 -0.01314 169 4XX -0.02843 -0.00647 -0.00673 -0.01910 -0.00322 170 4YY -0.00292 -0.00684 -0.01248 -0.00939 0.01320 171 4ZZ -0.03589 0.00758 -0.01450 -0.00325 0.02045 172 4XY -0.01153 -0.04384 -0.01198 0.01069 0.00943 173 4XZ -0.04188 0.04981 -0.01276 0.01229 -0.00603 174 4YZ -0.00220 0.04332 0.00635 0.00096 0.00467 175 23 O 1S 0.00249 0.00896 -0.00661 0.00558 -0.00418 176 2S -0.13373 -0.07646 -0.02397 -0.03693 -0.03537 177 2PX -0.08369 -0.00701 -0.09163 0.02308 -0.00236 178 2PY -0.17460 -0.25698 -0.00062 0.05890 -0.00146 179 2PZ -0.05330 0.03652 -0.06532 -0.01226 0.01298 180 3S 0.51884 0.38325 0.17995 -0.07376 0.23052 181 3PX -0.02376 -0.26071 0.04345 -0.05575 0.14618 182 3PY 0.15381 0.05937 0.07108 -0.04911 0.04091 183 3PZ -0.10346 0.18235 -0.07765 0.06410 0.01456 184 4XX -0.02843 0.00648 -0.00673 -0.01915 0.00280 185 4YY -0.00295 0.00675 -0.01250 -0.00910 -0.01345 186 4ZZ -0.03589 -0.00752 -0.01446 -0.00281 -0.02056 187 4XY 0.01157 -0.04379 0.01209 -0.01090 0.00921 188 4XZ -0.04192 -0.04983 -0.01272 0.01213 0.00626 189 4YZ 0.00221 0.04330 -0.00647 -0.00107 0.00464 76 77 78 79 80 V V V V V Eigenvalues -- 0.57742 0.58340 0.60443 0.64146 0.65226 1 1 C 1S 0.00825 -0.00986 0.03064 0.00592 -0.00885 2 2S -0.07998 0.11172 -0.14448 0.17241 -0.06720 3 2PX 0.07957 -0.25030 0.10257 0.27510 -0.31425 4 2PY 0.14584 -0.11075 0.00374 -0.24125 0.06523 5 2PZ -0.00595 0.19063 -0.06363 0.15558 0.23667 6 3S 0.20291 0.70249 0.25229 -0.77469 0.14040 7 3PX -0.14722 0.13733 -0.19654 -0.27356 0.48947 8 3PY -0.28560 -0.33169 0.19444 1.08566 -0.21385 9 3PZ 0.01764 0.45026 -0.15112 -0.44064 -0.34129 10 4XX -0.00357 -0.01466 0.01779 0.01074 0.01086 11 4YY 0.01021 0.02453 -0.03892 -0.03041 -0.01786 12 4ZZ 0.00049 0.00900 0.03843 0.03229 -0.01256 13 4XY 0.00188 -0.00482 0.01609 -0.01713 0.00576 14 4XZ -0.00731 -0.01847 -0.04758 0.04026 0.01954 15 4YZ -0.00845 0.01548 -0.01425 -0.02743 0.01698 16 2 H 1S 0.06105 0.05057 -0.07392 -0.09337 -0.11681 17 2S 0.05035 0.15870 -0.01197 -0.42276 0.07310 18 3 C 1S -0.01323 0.05060 -0.03042 -0.00338 0.03092 19 2S -0.12318 0.01446 -0.19521 0.02930 -0.13045 20 2PX 0.31927 -0.10107 -0.27706 0.13489 -0.10184 21 2PY 0.14954 0.14001 0.18704 0.06589 0.14899 22 2PZ 0.07960 -0.01244 -0.40569 0.02166 0.00782 23 3S -0.00707 -0.77166 0.37890 0.49691 0.24499 24 3PX -0.25797 -0.21585 0.30111 -0.02132 0.09071 25 3PY -0.17316 -0.35243 -0.16726 -0.14170 -0.13533 26 3PZ 0.00647 0.88759 0.40692 -0.36248 0.06853 27 4XX 0.01125 -0.02986 0.00599 0.03238 -0.02945 28 4YY -0.03076 0.03967 -0.04444 -0.01253 0.03603 29 4ZZ -0.02251 0.03153 -0.04514 -0.00036 0.01228 30 4XY -0.01597 -0.00210 0.03361 0.00455 0.00278 31 4XZ 0.02261 -0.01756 0.06157 -0.05053 -0.00268 32 4YZ 0.00237 -0.00426 -0.00184 -0.04027 -0.01983 33 4 H 1S -0.04714 0.14623 -0.30756 -0.05649 0.08624 34 2S -0.00785 -0.28294 0.04331 0.15402 -0.00926 35 5 C 1S -0.01345 -0.05052 -0.03043 -0.00327 -0.03093 36 2S -0.12326 -0.01360 -0.19536 0.02888 0.13060 37 2PX 0.31991 0.09980 -0.27707 0.13428 0.10225 38 2PY -0.14904 0.14100 -0.18682 -0.06599 0.14891 39 2PZ 0.07971 0.01220 -0.40566 0.02174 -0.00767 40 3S -0.00354 0.77142 0.37979 0.49760 -0.24345 41 3PX -0.25715 0.21703 0.30126 -0.02077 -0.09078 42 3PY 0.17170 -0.35333 0.16738 0.14251 -0.13508 43 3PZ 0.00225 -0.88770 0.40649 -0.36154 -0.06970 44 4XX 0.01136 0.02978 0.00598 0.03232 0.02953 45 4YY -0.03090 -0.03945 -0.04449 -0.01249 -0.03605 46 4ZZ -0.02266 -0.03141 -0.04512 -0.00029 -0.01228 47 4XY 0.01595 -0.00218 -0.03361 -0.00454 0.00279 48 4XZ 0.02267 0.01746 0.06158 -0.05055 0.00255 49 4YZ -0.00239 -0.00420 0.00185 0.04033 -0.01969 50 6 H 1S -0.04770 -0.14607 -0.30760 -0.05626 -0.08642 51 2S -0.00646 0.28309 0.04347 0.15378 0.00974 52 7 C 1S 0.00829 0.00980 0.03063 0.00587 0.00886 53 2S -0.08045 -0.11111 -0.14445 0.17234 0.06779 54 2PX 0.08091 0.25016 0.10253 0.27420 0.31493 55 2PY -0.14639 -0.10988 -0.00361 0.24104 0.06613 56 2PZ -0.00664 -0.19040 -0.06369 0.15665 -0.23612 57 3S 0.19994 -0.70376 0.25128 -0.77453 -0.14281 58 3PX -0.14817 -0.13657 -0.19662 -0.27223 -0.49012 59 3PY 0.28441 -0.33303 -0.19511 -1.08549 -0.21724 60 3PZ 0.01524 -0.45029 -0.15103 -0.44131 0.33973 61 4XX -0.00352 0.01467 0.01784 0.01079 -0.01078 62 4YY 0.01009 -0.02462 -0.03895 -0.03050 0.01774 63 4ZZ 0.00048 -0.00895 0.03838 0.03226 0.01265 64 4XY -0.00187 -0.00480 -0.01608 0.01707 0.00579 65 4XZ -0.00724 0.01848 -0.04755 0.04035 -0.01942 66 4YZ 0.00852 0.01543 0.01422 0.02737 0.01707 67 8 H 1S 0.06086 -0.05104 -0.07405 -0.09384 0.11642 68 2S 0.04971 -0.15884 -0.01224 -0.42281 -0.07429 69 9 C 1S -0.00005 -0.00275 -0.01195 0.00238 -0.03728 70 2S 0.03663 0.12850 0.05467 -0.07999 0.24868 71 2PX -0.12170 -0.03875 -0.11917 0.21769 0.04416 72 2PY -0.12109 -0.05548 0.14868 0.16958 -0.47903 73 2PZ 0.05911 0.04782 0.08594 -0.21658 0.01038 74 3S 0.05600 -0.53217 -0.03936 -0.02802 -1.05658 75 3PX 0.14418 0.10674 0.21773 -0.52572 -0.02427 76 3PY 0.25618 0.55932 -0.20128 -0.54436 0.96107 77 3PZ -0.08431 -0.20820 -0.08022 0.60010 -0.07277 78 4XX -0.01341 0.02269 0.01312 0.01332 -0.00777 79 4YY 0.03289 -0.01093 -0.00054 -0.05644 -0.04839 80 4ZZ -0.01163 0.00032 -0.01133 0.02608 0.03000 81 4XY 0.01101 0.01283 -0.02700 -0.05369 0.01233 82 4XZ -0.01646 0.01642 0.00452 0.02875 0.02619 83 4YZ -0.01252 -0.00759 0.01785 0.03212 -0.00865 84 10 C 1S -0.00003 0.00276 -0.01194 0.00228 0.03728 85 2S 0.03611 -0.12854 0.05453 -0.07955 -0.24890 86 2PX -0.12189 0.03931 -0.11887 0.21835 -0.04325 87 2PY 0.12082 -0.05589 -0.14880 -0.16858 -0.47943 88 2PZ 0.05869 -0.04784 0.08587 -0.21637 -0.01097 89 3S 0.05797 0.53191 -0.03876 -0.02982 1.05665 90 3PX 0.14450 -0.10769 0.21709 -0.52757 0.02223 91 3PY -0.25384 0.56036 0.20145 0.54229 0.96236 92 3PZ -0.08321 0.20816 -0.07944 0.60012 0.07428 93 4XX -0.01347 -0.02257 0.01307 0.01322 0.00777 94 4YY 0.03293 0.01082 -0.00052 -0.05651 0.04828 95 4ZZ -0.01165 -0.00033 -0.01130 0.02618 -0.02993 96 4XY -0.01098 0.01290 0.02702 0.05371 0.01248 97 4XZ -0.01654 -0.01634 0.00454 0.02886 -0.02610 98 4YZ 0.01247 -0.00767 -0.01784 -0.03206 -0.00877 99 11 H 1S -0.00679 -0.05047 -0.14249 0.07563 -0.02151 100 2S -0.03267 -0.16454 0.03879 0.30267 -0.15520 101 12 H 1S -0.04009 -0.03029 -0.07828 0.09924 0.10775 102 2S 0.01264 0.16742 -0.05692 0.19319 0.08520 103 13 H 1S -0.00661 0.05037 -0.14239 0.07563 0.02169 104 2S -0.03211 0.16460 0.03910 0.30280 0.15605 105 14 H 1S -0.04002 0.03058 -0.07824 0.09940 -0.10780 106 2S 0.01193 -0.16753 -0.05688 0.19330 -0.08454 107 15 C 1S -0.01250 0.00002 -0.01153 -0.01155 -0.00002 108 2S 0.04230 -0.00003 0.04494 0.01697 0.00002 109 2PX 0.01600 -0.00001 0.04405 0.01699 0.00007 110 2PY -0.00038 -0.21124 0.00009 0.00030 -0.09586 111 2PZ -0.36571 0.00069 -0.04340 0.00072 0.00000 112 3S 0.03331 -0.00019 0.05057 0.02901 0.00012 113 3PX -0.27571 0.00074 -0.03826 -0.01041 -0.00013 114 3PY 0.00048 0.45168 -0.00017 -0.00054 0.13074 115 3PZ 1.29105 -0.00269 0.15891 0.20113 0.00026 116 4XX 0.04969 -0.00011 -0.01283 -0.00077 -0.00001 117 4YY -0.02527 0.00006 0.01309 0.03344 0.00005 118 4ZZ -0.05578 0.00012 -0.00672 -0.03673 -0.00006 119 4XY -0.00001 -0.01618 0.00000 -0.00005 0.02521 120 4XZ -0.03192 0.00009 -0.01736 -0.01472 -0.00001 121 4YZ 0.00001 0.00056 0.00001 0.00005 -0.00610 122 16 C 1S -0.00506 -0.01886 -0.01927 -0.00342 0.01563 123 2S -0.20388 -0.11014 -0.04270 -0.03428 0.09972 124 2PX 0.23655 0.39677 -0.01105 -0.03366 -0.21222 125 2PY -0.12502 0.31736 -0.14605 0.16786 -0.17667 126 2PZ -0.07584 -0.15464 0.08154 0.01514 0.12786 127 3S 0.02699 0.30763 -0.05237 0.41059 -0.25416 128 3PX -0.44038 -1.05898 0.00800 0.04866 0.67358 129 3PY 0.33547 -0.37692 0.28469 -0.48551 0.48965 130 3PZ 0.07699 0.17453 -0.05247 -0.15554 -0.40901 131 4XX -0.01884 0.03347 -0.00953 0.01654 -0.03305 132 4YY -0.03861 -0.05522 -0.02140 0.02422 0.03367 133 4ZZ 0.03300 0.01919 -0.01440 -0.03804 0.00103 134 4XY 0.04566 0.00249 0.00040 0.00160 -0.00182 135 4XZ 0.01878 -0.00198 0.00088 0.00604 0.00507 136 4YZ 0.00042 -0.01098 -0.02297 -0.05284 0.00679 137 17 C 1S -0.00497 0.01888 -0.01929 -0.00341 -0.01565 138 2S -0.20338 0.11130 -0.04262 -0.03394 -0.09978 139 2PX 0.23449 -0.39841 -0.01097 -0.03408 0.21223 140 2PY 0.12681 0.31670 0.14608 -0.16757 -0.17676 141 2PZ -0.07535 0.15531 0.08174 0.01590 -0.12784 142 3S 0.02572 -0.30823 -0.05178 0.41066 0.25506 143 3PX -0.43530 1.06204 0.00752 0.04996 -0.67365 144 3PY -0.33710 -0.37523 -0.28566 0.48325 0.49008 145 3PZ 0.07673 -0.17536 -0.05242 -0.15725 0.40889 146 4XX -0.01898 -0.03341 -0.00954 0.01641 0.03313 147 4YY -0.03834 0.05542 -0.02141 0.02423 -0.03363 148 4ZZ 0.03289 -0.01935 -0.01437 -0.03795 -0.00113 149 4XY -0.04566 0.00272 -0.00040 -0.00160 -0.00176 150 4XZ 0.01875 0.00190 0.00085 0.00603 -0.00504 151 4YZ -0.00055 -0.01092 0.02296 0.05288 0.00692 152 18 H 1S -0.40200 0.00094 -0.09179 -0.21884 -0.00036 153 2S -0.55103 0.00122 -0.05852 -0.05177 -0.00003 154 19 H 1S -0.05585 -0.14316 -0.13390 -0.26206 0.13213 155 2S 0.24028 0.01083 0.14431 -0.24895 -0.01328 156 20 H 1S -0.05515 0.14337 -0.13383 -0.26164 -0.13291 157 2S 0.23997 -0.01181 0.14480 -0.24868 0.01271 158 21 H 1S -0.01668 0.00012 -0.07618 -0.06293 -0.00011 159 2S 0.00488 0.00010 0.06603 0.07333 0.00001 160 22 O 1S -0.00123 -0.00387 0.00515 0.00493 0.00862 161 2S -0.08903 0.08062 -0.05338 -0.11897 0.04415 162 2PX -0.01829 -0.04952 -0.02234 -0.04591 0.11196 163 2PY 0.00533 0.07576 0.00752 -0.13865 -0.10024 164 2PZ -0.17030 0.08617 -0.00033 -0.05165 0.06784 165 3S 0.25487 0.22216 0.10608 0.12998 -0.58779 166 3PX -0.04874 0.14640 0.03010 -0.02224 -0.20604 167 3PY -0.05168 -0.03983 0.05577 -0.01740 0.08379 168 3PZ 0.01790 -0.21040 -0.00437 0.05303 0.04343 169 4XX -0.03890 0.06592 0.00073 -0.03646 -0.02556 170 4YY -0.01146 0.01172 -0.01600 -0.04072 0.02548 171 4ZZ -0.02458 0.02214 -0.01627 -0.02945 0.01942 172 4XY 0.01308 -0.03516 0.00560 0.01752 0.00517 173 4XZ 0.02004 -0.05754 -0.01479 -0.00041 0.03014 174 4YZ -0.02615 0.02761 0.00189 -0.00665 -0.00985 175 23 O 1S -0.00123 0.00386 0.00515 0.00495 -0.00860 176 2S -0.08941 -0.08028 -0.05343 -0.11875 -0.04454 177 2PX -0.01802 0.04943 -0.02237 -0.04561 -0.11204 178 2PY -0.00489 0.07572 -0.00745 0.13911 -0.09994 179 2PZ -0.17073 -0.08539 -0.00035 -0.05135 -0.06806 180 3S 0.25411 -0.22262 0.10624 0.12790 0.58831 181 3PX -0.04923 -0.14594 0.03017 -0.02287 0.20599 182 3PY 0.05150 -0.04006 -0.05570 0.01711 0.08388 183 3PZ 0.01891 0.21011 -0.00446 0.05304 -0.04317 184 4XX -0.03919 -0.06571 0.00071 -0.03654 0.02544 185 4YY -0.01156 -0.01174 -0.01601 -0.04065 -0.02560 186 4ZZ -0.02467 -0.02203 -0.01628 -0.02935 -0.01951 187 4XY -0.01325 -0.03513 -0.00558 -0.01754 0.00517 188 4XZ 0.02029 0.05736 -0.01479 -0.00033 -0.03014 189 4YZ 0.02631 0.02751 -0.00191 0.00664 -0.00986 81 82 83 84 85 V V V V V Eigenvalues -- 0.65947 0.68821 0.70220 0.72662 0.74490 1 1 C 1S -0.02401 -0.01022 0.01282 0.00825 -0.00400 2 2S 0.21615 0.01283 -0.15051 -0.17304 0.07466 3 2PX 0.08431 0.00022 -0.06742 -0.58959 0.27525 4 2PY -0.17593 0.01297 0.23152 -0.08317 0.13593 5 2PZ 0.20786 -0.06003 -0.01367 0.05896 0.22637 6 3S -0.94950 -0.32864 0.33679 0.47670 0.21055 7 3PX -0.18186 0.07911 0.55999 1.32647 -0.55868 8 3PY 0.63522 0.05424 -0.48256 0.30700 -0.41690 9 3PZ 0.05292 0.42259 0.15727 -0.51623 0.02639 10 4XX 0.00014 0.00203 -0.01484 0.02123 0.01909 11 4YY -0.03202 -0.00561 0.02515 -0.04985 -0.01518 12 4ZZ 0.01361 -0.00286 -0.00642 0.01241 0.01165 13 4XY 0.01094 -0.02182 0.01518 -0.00440 -0.02596 14 4XZ 0.05935 0.02623 0.00316 -0.00532 -0.01222 15 4YZ -0.01187 0.02136 0.00198 0.01393 0.00998 16 2 H 1S -0.09463 -0.12894 0.06107 -0.10106 -0.14202 17 2S -0.06781 0.01389 0.14019 -0.04835 0.17953 18 3 C 1S 0.04791 -0.01719 0.00216 0.00041 -0.00887 19 2S -0.12621 -0.06674 -0.05093 0.08153 -0.02086 20 2PX 0.13512 0.42324 -0.01426 0.13979 -0.29233 21 2PY 0.19573 -0.08419 0.03372 -0.00014 -0.18710 22 2PZ 0.18969 0.34879 -0.11984 0.07297 -0.04973 23 3S 0.50319 0.34824 -0.03100 0.34932 -0.17377 24 3PX -0.29668 -0.68410 -0.11928 -0.28182 0.51364 25 3PY -0.44247 -0.31241 0.07513 0.07531 -0.01030 26 3PZ -0.28090 -0.75004 0.29420 -0.35516 0.54351 27 4XX -0.01647 0.01180 0.00413 0.00197 0.00641 28 4YY 0.04245 -0.01021 -0.00544 0.01343 -0.02420 29 4ZZ 0.01835 -0.01510 0.00475 0.00428 -0.00591 30 4XY 0.00515 0.00650 0.00815 0.00168 0.00700 31 4XZ -0.05781 -0.00050 0.02499 -0.01223 0.00589 32 4YZ -0.00056 -0.00245 0.04822 -0.04321 -0.01862 33 4 H 1S 0.19271 -0.06075 0.03760 -0.02381 -0.10159 34 2S -0.10313 0.21482 -0.22889 0.13320 -0.00969 35 5 C 1S -0.04795 0.01718 0.00206 0.00038 0.00885 36 2S 0.12632 0.06671 -0.05049 0.08158 0.02112 37 2PX -0.13497 -0.42313 -0.01474 0.13916 0.29267 38 2PY 0.19556 -0.08408 -0.03324 0.00075 -0.18725 39 2PZ -0.18961 -0.34877 -0.12045 0.07298 0.04969 40 3S -0.50293 -0.34858 -0.03393 0.34887 0.17334 41 3PX 0.29682 0.68387 -0.11855 -0.28065 -0.51456 42 3PY -0.44198 -0.31256 -0.07644 -0.07514 -0.00993 43 3PZ 0.28018 0.75012 0.29624 -0.35417 -0.54361 44 4XX 0.01646 -0.01181 0.00418 0.00200 -0.00635 45 4YY -0.04247 0.01023 -0.00552 0.01333 0.02421 46 4ZZ -0.01835 0.01505 0.00466 0.00433 0.00584 47 4XY 0.00516 0.00651 -0.00815 -0.00169 0.00702 48 4XZ 0.05779 0.00051 0.02510 -0.01224 -0.00593 49 4YZ -0.00046 -0.00243 -0.04823 0.04324 -0.01858 50 6 H 1S -0.19296 0.06057 0.03719 -0.02407 0.10138 51 2S 0.10370 -0.21479 -0.22905 0.13314 0.00972 52 7 C 1S 0.02401 0.01019 0.01284 0.00823 0.00400 53 2S -0.21574 -0.01265 -0.15089 -0.17301 -0.07475 54 2PX -0.08408 -0.00031 -0.06675 -0.58911 -0.27622 55 2PY -0.17528 0.01308 -0.23207 0.08313 0.13619 56 2PZ -0.20813 0.05971 -0.01402 0.05920 -0.22700 57 3S 0.94822 0.32846 0.34062 0.47658 -0.20986 58 3PX 0.18084 -0.07907 0.55893 1.32476 0.56112 59 3PY 0.63384 0.05461 0.48557 -0.30699 -0.41703 60 3PZ -0.05278 -0.42173 0.15761 -0.51523 -0.02541 61 4XX -0.00012 -0.00200 -0.01485 0.02121 -0.01914 62 4YY 0.03199 0.00557 0.02521 -0.04983 0.01512 63 4ZZ -0.01357 0.00286 -0.00637 0.01238 -0.01157 64 4XY 0.01098 -0.02181 -0.01515 0.00443 -0.02593 65 4XZ -0.05936 -0.02626 0.00303 -0.00530 0.01218 66 4YZ -0.01183 0.02135 -0.00198 -0.01398 0.01003 67 8 H 1S 0.09451 0.12887 0.06134 -0.10134 0.14193 68 2S 0.06745 -0.01361 0.14108 -0.04865 -0.17942 69 9 C 1S 0.01882 -0.01040 0.00184 -0.02449 -0.00058 70 2S -0.30508 0.11414 -0.05949 0.09948 0.01198 71 2PX 0.32390 -0.02054 0.16844 -0.09236 -0.15468 72 2PY 0.22219 -0.36850 0.08662 0.30770 -0.06290 73 2PZ -0.23404 -0.01310 0.22206 0.10665 0.05424 74 3S 1.05001 -0.44136 -0.33476 -0.94822 -0.02402 75 3PX -1.12419 0.10512 -0.28078 0.30556 0.56313 76 3PY -0.74544 1.11311 -0.20382 -0.71271 0.54359 77 3PZ 0.84714 -0.13640 -0.55106 -0.31700 -0.28131 78 4XX -0.01827 0.02767 0.02098 -0.03601 0.01824 79 4YY 0.01639 -0.03548 -0.02756 -0.01589 -0.00885 80 4ZZ -0.00352 0.00770 -0.02026 0.01859 -0.01280 81 4XY -0.00303 0.00328 0.06721 -0.01663 -0.00226 82 4XZ 0.01607 -0.01570 0.03803 0.04073 -0.01618 83 4YZ 0.00432 0.00231 0.03283 -0.03015 0.00464 84 10 C 1S -0.01882 0.01042 0.00185 -0.02449 0.00057 85 2S 0.30519 -0.11400 -0.05909 0.09943 -0.01189 86 2PX -0.32432 0.02067 0.16762 -0.09210 0.15487 87 2PY 0.22222 -0.36826 -0.08645 -0.30736 -0.06317 88 2PZ 0.23349 0.01313 0.22249 0.10673 -0.05407 89 3S -1.04939 0.44163 -0.33663 -0.94772 0.02267 90 3PX 1.12501 -0.10565 -0.27725 0.30452 -0.56398 91 3PY -0.74515 1.11260 0.20231 0.71119 0.54449 92 3PZ -0.84553 0.13606 -0.55361 -0.31666 0.28041 93 4XX 0.01827 -0.02768 0.02109 -0.03597 -0.01824 94 4YY -0.01636 0.03552 -0.02764 -0.01591 0.00879 95 4ZZ 0.00354 -0.00768 -0.02025 0.01857 0.01281 96 4XY -0.00284 0.00328 -0.06715 0.01660 -0.00228 97 4XZ -0.01612 0.01564 0.03803 0.04067 0.01623 98 4YZ 0.00439 0.00231 -0.03282 0.03017 0.00460 99 11 H 1S 0.11365 -0.09437 -0.09625 0.00752 -0.15128 100 2S 0.29987 -0.23437 -0.06114 -0.07223 -0.18959 101 12 H 1S -0.13511 0.07019 0.29509 -0.21753 0.00753 102 2S -0.30546 0.21105 0.00957 0.11383 0.27815 103 13 H 1S -0.11327 0.09439 -0.09663 0.00718 0.15114 104 2S -0.29989 0.23424 -0.06204 -0.07224 0.18979 105 14 H 1S 0.13454 -0.07028 0.29519 -0.21777 -0.00716 106 2S 0.30576 -0.21115 0.01044 0.11414 -0.27804 107 15 C 1S -0.00001 0.00000 -0.00805 -0.00979 -0.00003 108 2S 0.00010 0.00004 -0.17577 0.05908 0.00013 109 2PX -0.00002 -0.00002 0.03545 0.02053 -0.00003 110 2PY -0.02567 0.15669 0.00002 0.00006 -0.04685 111 2PZ -0.00012 0.00000 0.13600 0.09840 0.00012 112 3S -0.00009 -0.00006 0.39050 -0.09064 -0.00012 113 3PX 0.00032 0.00013 -0.34298 -0.07441 0.00006 114 3PY -0.00617 -0.33059 -0.00019 -0.00022 0.17254 115 3PZ 0.00025 -0.00011 -0.20072 -0.02309 0.00006 116 4XX -0.00001 -0.00001 -0.00913 0.02996 0.00000 117 4YY 0.00002 -0.00003 0.00405 0.01140 0.00006 118 4ZZ -0.00002 0.00003 -0.01045 -0.04308 -0.00007 119 4XY 0.00626 -0.01327 0.00001 0.00001 -0.01781 120 4XZ 0.00002 0.00001 -0.04744 -0.00203 -0.00002 121 4YZ 0.00033 0.01482 0.00002 0.00005 -0.00851 122 16 C 1S 0.00394 -0.00900 0.00050 -0.01500 -0.00037 123 2S -0.11089 -0.00376 -0.28718 -0.17654 -0.35672 124 2PX 0.14380 0.22363 0.07438 0.07225 0.31206 125 2PY -0.22123 -0.03615 0.16653 0.03679 -0.40494 126 2PZ 0.08136 0.01082 -0.25371 0.15386 0.18316 127 3S 0.89889 0.32555 0.83733 0.70429 2.01550 128 3PX -0.39239 -0.74825 -0.34237 -0.03004 -0.97992 129 3PY 1.01564 0.13661 -0.47536 -0.30302 1.27312 130 3PZ 0.22768 0.23795 0.52173 -0.06705 0.13482 131 4XX -0.03946 0.02211 0.04065 0.00747 -0.02623 132 4YY 0.04294 0.00875 -0.00940 -0.01595 0.05911 133 4ZZ -0.00578 -0.01288 -0.04715 -0.01615 -0.01611 134 4XY 0.00663 0.00319 0.03761 0.01204 0.01491 135 4XZ -0.01701 -0.01972 -0.00766 0.00608 0.00700 136 4YZ 0.00848 -0.00544 0.00229 -0.00773 -0.00123 137 17 C 1S -0.00394 0.00900 0.00047 -0.01499 0.00032 138 2S 0.11138 0.00391 -0.28698 -0.17697 0.35642 139 2PX -0.14400 -0.22366 0.07405 0.07261 -0.31175 140 2PY -0.22101 -0.03592 -0.16661 -0.03628 -0.40515 141 2PZ -0.08092 -0.01058 -0.25389 0.15411 -0.18283 142 3S -0.90009 -0.32611 0.83702 0.70741 -2.01336 143 3PX 0.39287 0.74873 -0.34165 -0.03142 0.97966 144 3PY 1.01537 0.13627 0.47590 0.30067 1.27480 145 3PZ -0.22786 -0.23826 0.52292 -0.06630 -0.13427 146 4XX 0.03942 -0.02216 0.04072 0.00744 0.02619 147 4YY -0.04290 -0.00877 -0.00946 -0.01586 -0.05909 148 4ZZ 0.00583 0.01296 -0.04712 -0.01614 0.01603 149 4XY 0.00670 0.00321 -0.03758 -0.01204 0.01481 150 4XZ 0.01700 0.01973 -0.00767 0.00610 -0.00705 151 4YZ 0.00845 -0.00547 -0.00227 0.00773 -0.00133 152 18 H 1S -0.00006 0.00010 -0.12337 -0.21939 -0.00040 153 2S -0.00014 -0.00004 0.10960 0.14271 0.00019 154 19 H 1S 0.14051 -0.10086 0.01237 -0.08970 0.01460 155 2S 0.38810 0.17537 -0.08843 -0.20424 0.29043 156 20 H 1S -0.14068 0.10099 0.01245 -0.08944 -0.01489 157 2S -0.38790 -0.17520 -0.08851 -0.20343 -0.29112 158 21 H 1S 0.00006 0.00004 -0.23679 -0.00103 -0.00024 159 2S 0.00026 0.00007 -0.23370 -0.07885 0.00018 160 22 O 1S 0.00283 -0.00804 0.01358 0.00479 -0.00537 161 2S -0.07387 -0.11223 -0.04405 0.00423 -0.05536 162 2PX -0.02423 -0.14147 0.19708 0.06809 -0.06866 163 2PY -0.03383 0.08529 -0.15262 -0.00094 -0.00232 164 2PZ 0.02818 -0.14829 0.09265 0.02180 -0.02080 165 3S 0.21149 0.64514 -0.49839 -0.15848 0.46547 166 3PX 0.01348 0.16336 -0.30133 -0.13361 0.18170 167 3PY -0.06071 -0.12986 0.18742 -0.01665 -0.11582 168 3PZ -0.02655 0.03770 0.03237 0.06079 -0.12424 169 4XX -0.03075 -0.01848 -0.06102 -0.01365 -0.01538 170 4YY -0.00657 -0.03779 -0.00681 0.00308 0.00718 171 4ZZ -0.01128 -0.02580 0.01000 0.01755 -0.03410 172 4XY -0.00705 0.00034 0.01208 -0.00896 -0.02104 173 4XZ -0.00128 -0.00499 0.03457 -0.00431 -0.02196 174 4YZ 0.01541 0.00613 -0.00543 -0.01988 0.03987 175 23 O 1S -0.00284 0.00803 0.01356 0.00479 0.00540 176 2S 0.07372 0.11225 -0.04402 0.00408 0.05524 177 2PX 0.02394 0.14133 0.19715 0.06802 0.06898 178 2PY -0.03395 0.08504 0.15272 0.00110 -0.00213 179 2PZ -0.02835 0.14825 0.09284 0.02189 0.02088 180 3S -0.21047 -0.64468 -0.49844 -0.15787 -0.46589 181 3PX -0.01306 -0.16306 -0.30102 -0.13340 -0.18219 182 3PY -0.06054 -0.12977 -0.18765 0.01666 -0.11605 183 3PZ 0.02643 -0.03785 0.03214 0.06056 0.12432 184 4XX 0.03080 0.01854 -0.06102 -0.01370 0.01535 185 4YY 0.00649 0.03778 -0.00685 0.00305 -0.00731 186 4ZZ 0.01122 0.02578 0.00998 0.01749 0.03416 187 4XY -0.00702 0.00035 -0.01215 0.00898 -0.02105 188 4XZ 0.00119 0.00497 0.03459 -0.00433 0.02190 189 4YZ 0.01540 0.00612 0.00545 0.01981 0.03991 86 87 88 89 90 V V V V V Eigenvalues -- 0.77438 0.77591 0.80107 0.81626 0.83722 1 1 C 1S 0.01090 -0.00132 0.01672 -0.00066 0.00607 2 2S 0.09211 -0.08385 -0.12660 0.01037 -0.10559 3 2PX 0.02817 -0.08351 -0.32166 -0.02372 0.06367 4 2PY -0.22342 0.17895 0.07878 0.12100 0.24926 5 2PZ -0.47250 -0.36199 -0.18642 0.04961 -0.05399 6 3S 0.06609 0.69114 0.48092 -0.06206 0.12767 7 3PX -0.29915 0.06423 1.31853 -0.10433 -0.25138 8 3PY 0.46312 -0.78021 -0.00360 -0.29035 -0.44249 9 3PZ 1.01806 1.07874 0.05748 0.12502 0.48504 10 4XX -0.01679 -0.01432 0.03171 0.00061 0.00425 11 4YY 0.00615 0.00633 -0.03083 0.00935 0.00755 12 4ZZ 0.02841 0.02290 0.01144 -0.00718 -0.00254 13 4XY 0.00319 -0.00160 -0.01622 -0.00782 -0.00095 14 4XZ -0.02537 0.00061 -0.02042 -0.00393 0.00102 15 4YZ -0.03536 -0.03405 0.00245 -0.00091 0.00483 16 2 H 1S 0.12355 0.01992 -0.00252 -0.02884 -0.05592 17 2S -0.25529 0.34044 0.11378 0.16184 0.22700 18 3 C 1S -0.02442 -0.00735 -0.01744 0.00497 -0.00844 19 2S 0.25968 0.15478 0.02604 -0.09564 0.10124 20 2PX 0.16756 0.05104 0.07185 0.04899 -0.01326 21 2PY 0.22484 0.08967 0.22530 0.00256 0.15977 22 2PZ -0.06786 -0.17926 0.03004 0.06304 0.17813 23 3S -0.92475 -1.04352 0.72267 -0.09397 -0.76949 24 3PX -0.23641 -0.31842 -0.24881 -0.04941 0.01340 25 3PY -0.62303 -0.29846 -0.76181 -0.06132 -0.36378 26 3PZ 0.09791 0.58597 -0.72114 0.00277 -0.09555 27 4XX 0.02885 0.02153 -0.00578 0.00489 0.03075 28 4YY -0.00482 0.00631 0.03660 -0.01368 0.00198 29 4ZZ -0.01556 -0.03187 -0.02464 -0.00332 -0.01721 30 4XY -0.02310 -0.02834 -0.00237 -0.01453 -0.01636 31 4XZ 0.00730 -0.00817 0.01954 -0.00605 0.00720 32 4YZ 0.01085 0.07141 -0.00011 0.00714 0.01173 33 4 H 1S -0.12634 0.09874 -0.01161 0.07973 -0.05269 34 2S 0.21755 -0.27700 0.47068 -0.04759 0.24797 35 5 C 1S -0.02443 -0.00736 0.01747 0.00500 -0.00771 36 2S 0.25968 0.15469 -0.02643 -0.09608 0.09269 37 2PX 0.16729 0.05066 -0.07204 0.04892 -0.00925 38 2PY -0.22467 -0.08926 0.22546 -0.00310 -0.16872 39 2PZ -0.06758 -0.17918 -0.02991 0.06304 0.17605 40 3S -0.92433 -1.04389 -0.72164 -0.09107 -0.73032 41 3PX -0.23532 -0.31734 0.24932 -0.04839 0.00717 42 3PY 0.62331 0.29729 -0.76205 0.06202 0.36888 43 3PZ 0.09700 0.58589 0.72060 0.00142 -0.09882 44 4XX 0.02885 0.02154 0.00575 0.00487 0.03031 45 4YY -0.00482 0.00628 -0.03665 -0.01361 0.00303 46 4ZZ -0.01555 -0.03189 0.02470 -0.00334 -0.01790 47 4XY 0.02312 0.02835 -0.00234 0.01455 0.01637 48 4XZ 0.00727 -0.00818 -0.01957 -0.00605 0.00800 49 4YZ -0.01084 -0.07141 -0.00010 -0.00714 -0.01142 50 6 H 1S -0.12643 0.09859 0.01187 0.07986 -0.05075 51 2S 0.21817 -0.27705 -0.47069 -0.04706 0.24440 52 7 C 1S 0.01088 -0.00134 -0.01672 -0.00063 0.00646 53 2S 0.09264 -0.08374 0.12671 0.01027 -0.10669 54 2PX 0.02886 -0.08265 0.32187 -0.02373 0.05689 55 2PY 0.22358 -0.17864 0.07902 -0.12085 -0.25202 56 2PZ -0.47231 -0.36186 0.18698 0.04967 -0.05356 57 3S 0.06326 0.68978 -0.48197 -0.06343 0.14065 58 3PX -0.30129 0.06120 -1.31922 -0.10467 -0.21836 59 3PY -0.46412 0.77952 -0.00488 0.28876 0.44172 60 3PZ 1.01827 1.07862 -0.05862 0.12322 0.45284 61 4XX -0.01678 -0.01441 -0.03166 0.00068 0.00590 62 4YY 0.00615 0.00638 0.03081 0.00930 0.00608 63 4ZZ 0.02840 0.02288 -0.01150 -0.00721 -0.00211 64 4XY -0.00314 0.00161 -0.01625 0.00783 0.00077 65 4XZ -0.02534 0.00065 0.02041 -0.00391 0.00001 66 4YZ 0.03538 0.03404 0.00246 0.00092 -0.00509 67 8 H 1S 0.12335 0.02007 0.00245 -0.02875 -0.05742 68 2S -0.25544 0.33995 -0.11446 0.16117 0.23201 69 9 C 1S 0.01171 0.00945 0.00096 -0.00945 -0.00555 70 2S 0.12280 -0.00037 -0.00286 -0.09021 -0.16715 71 2PX 0.11651 0.03572 -0.05236 -0.14376 -0.13089 72 2PY -0.07481 -0.10649 0.24764 -0.03201 -0.05360 73 2PZ -0.01781 0.06512 0.38528 -0.05086 -0.04117 74 3S 0.16317 0.15692 0.07000 0.44562 0.68983 75 3PX -0.52314 -0.12177 0.43197 0.35509 0.29890 76 3PY 0.05870 0.28177 -1.12791 0.28681 0.41480 77 3PZ 0.18205 -0.27497 -1.28798 0.04753 -0.04845 78 4XX 0.00892 -0.00266 -0.05174 -0.01193 -0.00902 79 4YY 0.01115 0.00951 0.02226 0.01217 0.00483 80 4ZZ 0.02030 0.00254 0.02572 -0.01605 -0.01803 81 4XY -0.03921 0.02407 -0.00046 0.00085 0.02320 82 4XZ -0.01470 0.00078 0.00197 -0.02256 -0.02926 83 4YZ 0.02344 0.00569 -0.01022 -0.02478 -0.02118 84 10 C 1S 0.01172 0.00948 -0.00098 -0.00946 -0.00587 85 2S 0.12250 -0.00064 0.00291 -0.09015 -0.16020 86 2PX 0.11683 0.03562 0.05217 -0.14442 -0.14638 87 2PY 0.07536 0.10694 0.24751 0.03178 0.04413 88 2PZ -0.01793 0.06453 -0.38582 -0.05178 -0.05538 89 3S 0.16445 0.15746 -0.06950 0.44609 0.67681 90 3PX -0.52472 -0.12155 -0.43144 0.35703 0.35630 91 3PY -0.06063 -0.28385 -1.12802 -0.28544 -0.36600 92 3PZ 0.18279 -0.27281 1.28905 0.05099 -0.02087 93 4XX 0.00893 -0.00256 0.05175 -0.01198 -0.00911 94 4YY 0.01112 0.00942 -0.02222 0.01220 0.00601 95 4ZZ 0.02029 0.00253 -0.02575 -0.01602 -0.01844 96 4XY 0.03922 -0.02409 -0.00040 -0.00088 -0.02337 97 4XZ -0.01476 0.00075 -0.00193 -0.02259 -0.02905 98 4YZ -0.02344 -0.00569 -0.01034 0.02475 0.02066 99 11 H 1S 0.11193 0.06582 0.19440 -0.06249 -0.06253 100 2S 0.13535 -0.17727 -0.55853 -0.11498 -0.22274 101 12 H 1S 0.04105 0.10067 0.19405 -0.16080 -0.10015 102 2S 0.26942 -0.00796 -0.37505 -0.21443 -0.29345 103 13 H 1S 0.11190 0.06571 -0.19502 -0.06238 -0.06804 104 2S 0.13531 -0.17656 0.55935 -0.11323 -0.18993 105 14 H 1S 0.04093 0.10047 -0.19402 -0.16072 -0.10048 106 2S 0.26943 -0.00706 0.37454 -0.21333 -0.27054 107 15 C 1S -0.03706 0.03276 0.00001 -0.04439 -0.01013 108 2S 0.08939 0.36774 -0.00032 0.18675 0.25894 109 2PX 0.10248 -0.13120 0.00004 -0.40371 0.46603 110 2PY -0.00009 0.00014 -0.00182 0.00003 -0.00093 111 2PZ 0.28273 -0.29069 -0.00009 -0.24125 0.61844 112 3S -0.09540 -0.79152 0.00055 -0.18276 -0.41809 113 3PX -0.51377 0.79408 -0.00036 0.87836 -0.94451 114 3PY 0.00009 -0.00027 -0.06148 0.00000 0.00190 115 3PZ -0.51627 0.54580 0.00005 0.23017 -1.56801 116 4XX -0.04810 0.01622 -0.00002 -0.17688 0.04114 117 4YY -0.00669 0.08770 -0.00010 0.08527 0.07737 118 4ZZ 0.00398 -0.00017 0.00008 0.07110 -0.08778 119 4XY 0.00002 -0.00001 -0.00576 -0.00002 -0.00008 120 4XZ -0.02928 0.04689 -0.00002 -0.00929 0.03471 121 4YZ 0.00000 0.00005 0.01288 0.00000 0.00003 122 16 C 1S 0.00513 -0.01301 0.00826 0.01230 0.00429 123 2S 0.07228 0.12243 -0.06709 0.16292 0.19412 124 2PX 0.08010 -0.00534 0.14348 -0.25819 -0.23766 125 2PY 0.02487 0.17933 -0.44417 0.03610 0.00907 126 2PZ 0.16036 0.23397 -0.09885 0.02015 -0.10985 127 3S 0.03194 0.43078 0.92736 -0.27454 -0.46478 128 3PX 0.07649 0.06070 -0.57652 0.42571 0.35544 129 3PY -0.01367 -0.66755 1.69109 -0.04549 0.07959 130 3PZ -0.12026 -0.35845 0.04413 -0.16169 0.09462 131 4XX -0.01768 -0.03221 -0.01429 -0.00991 0.00430 132 4YY 0.01128 0.04313 0.07158 0.01544 0.02291 133 4ZZ 0.02133 -0.02046 -0.02398 0.02571 -0.00990 134 4XY -0.01163 0.06276 0.00615 0.03562 0.03162 135 4XZ -0.04548 0.03653 0.01437 -0.02789 0.02187 136 4YZ 0.04010 -0.02968 -0.01855 -0.03862 -0.04574 137 17 C 1S 0.00514 -0.01305 -0.00826 0.01231 0.00504 138 2S 0.07141 0.12218 0.06681 0.16257 0.18606 139 2PX 0.08040 -0.00511 -0.14325 -0.25810 -0.23895 140 2PY -0.02452 -0.17928 -0.44397 -0.03616 -0.01415 141 2PZ 0.16060 0.23342 0.09833 0.02056 -0.09099 142 3S 0.03564 0.43336 -0.92776 -0.27445 -0.47916 143 3PX 0.07580 0.05937 0.57617 0.42573 0.37164 144 3PY 0.01204 0.66645 1.69021 0.04701 -0.03379 145 3PZ -0.12021 -0.35546 -0.04249 -0.16294 0.02556 146 4XX -0.01774 -0.03213 0.01425 -0.00989 0.00421 147 4YY 0.01140 0.04311 -0.07164 0.01534 0.02157 148 4ZZ 0.02124 -0.02046 0.02406 0.02571 -0.01043 149 4XY 0.01163 -0.06281 0.00627 -0.03562 -0.03141 150 4XZ -0.04541 0.03647 -0.01435 -0.02793 0.02189 151 4YZ -0.04011 0.02976 -0.01867 0.03860 0.04556 152 18 H 1S -0.18398 0.16727 0.00032 0.12878 -0.42552 153 2S 0.36857 -0.25368 -0.00038 -0.42711 1.57394 154 19 H 1S 0.25051 -0.25354 -0.16905 -0.06676 -0.14058 155 2S -0.22901 -0.17583 0.64242 0.03318 0.38421 156 20 H 1S 0.25060 -0.25355 0.16933 -0.06685 -0.13801 157 2S -0.22885 -0.17430 -0.64190 0.03211 0.33210 158 21 H 1S -0.36694 0.26404 0.00000 -0.82227 0.20557 159 2S -0.12028 0.65216 -0.00031 1.32524 -0.97088 160 22 O 1S -0.00195 0.00519 0.00410 0.00605 0.00165 161 2S -0.07992 0.16125 0.00742 -0.16460 -0.03722 162 2PX 0.13085 -0.11871 0.01495 0.15492 -0.04710 163 2PY 0.08066 -0.13585 0.02947 -0.11738 -0.08066 164 2PZ -0.03101 0.07552 -0.00034 -0.04267 -0.06074 165 3S 0.22255 -0.26585 -0.00324 0.32510 0.21827 166 3PX -0.02077 -0.04661 -0.10969 -0.12585 0.21671 167 3PY -0.10045 -0.02793 -0.13136 0.14157 0.05828 168 3PZ 0.08941 -0.06036 0.01626 -0.04935 0.14502 169 4XX -0.00851 0.06761 -0.01152 0.02249 0.00433 170 4YY -0.01853 0.03054 0.03828 -0.09664 -0.04756 171 4ZZ -0.04061 0.05577 -0.00349 -0.06826 0.01757 172 4XY -0.00806 0.03416 -0.03141 0.03385 0.00121 173 4XZ 0.00219 -0.03928 -0.00100 -0.02771 -0.04175 174 4YZ 0.00466 -0.03861 0.00450 0.02094 -0.03135 175 23 O 1S -0.00194 0.00517 -0.00412 0.00605 0.00184 176 2S -0.08006 0.16109 -0.00741 -0.16450 -0.03458 177 2PX 0.13076 -0.11890 -0.01508 0.15480 -0.04857 178 2PY -0.08057 0.13577 0.02920 0.11737 0.07977 179 2PZ -0.03109 0.07559 0.00028 -0.04277 -0.06500 180 3S 0.22319 -0.26457 0.00351 0.32494 0.20077 181 3PX -0.02062 -0.04597 0.11005 -0.12576 0.21166 182 3PY 0.10047 0.02821 -0.13119 -0.14159 -0.06223 183 3PZ 0.08938 -0.06042 -0.01636 -0.04942 0.14582 184 4XX -0.00854 0.06763 0.01154 0.02255 0.00484 185 4YY -0.01853 0.03043 -0.03826 -0.09660 -0.04709 186 4ZZ -0.04068 0.05573 0.00344 -0.06827 0.01878 187 4XY 0.00809 -0.03409 -0.03137 -0.03380 -0.00196 188 4XZ 0.00217 -0.03934 0.00105 -0.02774 -0.04160 189 4YZ -0.00469 0.03853 0.00438 -0.02100 0.03139 91 92 93 94 95 V V V V V Eigenvalues -- 0.83794 0.84858 0.84876 0.86325 0.86489 1 1 C 1S 0.00859 -0.00891 -0.01233 -0.02348 0.00719 2 2S -0.02902 -0.05877 -0.00464 0.26399 0.00299 3 2PX -0.18718 -0.11623 -0.23194 0.00070 0.01656 4 2PY 0.09778 -0.11579 0.28866 0.24629 0.03953 5 2PZ 0.01871 -0.08304 0.11552 0.06829 -0.10968 6 3S 0.46212 0.27863 1.30371 -0.79403 0.47880 7 3PX 0.92492 0.01784 1.20755 0.15436 -0.13600 8 3PY -0.12530 0.21132 -1.38553 -0.26046 -0.06334 9 3PZ -0.74332 0.08815 -0.03233 -0.08101 0.56022 10 4XX 0.03826 -0.01049 -0.01678 0.05217 0.03702 11 4YY -0.03417 -0.01100 -0.00023 -0.08026 -0.01507 12 4ZZ 0.01405 0.00584 0.04203 0.04442 0.00608 13 4XY 0.00653 0.00216 0.03129 0.00635 0.03794 14 4XZ -0.02551 -0.00154 -0.00309 -0.00637 -0.03329 15 4YZ 0.00598 0.00186 -0.00328 0.04512 -0.02138 16 2 H 1S -0.05522 0.00674 -0.20691 -0.28514 -0.06533 17 2S 0.19266 -0.15931 0.77072 0.70846 0.07241 18 3 C 1S 0.01826 0.01194 0.00988 -0.02079 0.01612 19 2S -0.19310 -0.11287 0.13727 0.20985 0.06676 20 2PX 0.12880 0.03522 0.30857 -0.19734 0.22993 21 2PY 0.16935 -0.03228 -0.50911 0.14715 -0.01916 22 2PZ -0.07243 -0.02798 -0.26421 0.41529 -0.19817 23 3S 0.75172 0.23207 -1.89715 0.16436 -0.54821 24 3PX -0.30154 -0.07758 -1.43261 0.63196 -0.33648 25 3PY 0.03786 -0.11723 1.99079 -0.86396 -0.20474 26 3PZ 0.08058 0.05763 1.54721 -1.24603 0.56481 27 4XX -0.00858 0.01021 0.01657 0.01449 -0.02945 28 4YY 0.01818 -0.00668 -0.07164 0.04325 0.00033 29 4ZZ -0.01501 -0.00388 0.02272 -0.00813 0.04109 30 4XY 0.00006 -0.02374 0.00710 0.01937 -0.03541 31 4XZ 0.01856 -0.02897 -0.01195 0.03281 0.01113 32 4YZ -0.00745 0.01869 -0.00446 -0.04418 0.06118 33 4 H 1S 0.06077 0.11250 0.16748 -0.32325 0.24447 34 2S -0.21736 -0.19277 -1.41543 1.28685 -0.44718 35 5 C 1S -0.01854 0.01345 -0.00771 0.02052 0.01649 36 2S 0.19673 -0.08822 -0.15502 -0.21105 0.06239 37 2PX -0.12915 0.08700 -0.29878 0.19327 0.23299 38 2PY 0.16261 0.11655 -0.49568 0.14714 0.02057 39 2PZ 0.08004 -0.07248 0.25499 -0.41197 -0.20481 40 3S -0.78276 -0.09157 1.91563 -0.15357 -0.54453 41 3PX 0.30216 -0.31924 1.40000 -0.62584 -0.34521 42 3PY 0.05348 -0.21733 1.98013 -0.86822 0.19502 43 3PZ -0.08485 0.32012 -1.51585 1.23576 0.58287 44 4XX 0.00986 0.01284 -0.01473 -0.01400 -0.02978 45 4YY -0.01816 -0.01851 0.06948 -0.04324 -0.00022 46 4ZZ 0.01437 -0.00016 -0.02301 0.00743 0.04119 47 4XY 0.00086 0.02223 0.01083 0.01879 0.03575 48 4XZ -0.01828 -0.03039 0.00680 -0.03306 0.01061 49 4YZ -0.00796 -0.01767 -0.00731 -0.04313 -0.06197 50 6 H 1S -0.06232 0.13903 -0.14618 0.31919 0.24981 51 2S 0.22736 -0.42871 1.36225 -1.27943 -0.46663 52 7 C 1S -0.00835 -0.01089 0.01064 0.02337 0.00767 53 2S 0.02469 -0.05821 -0.00454 -0.26369 -0.00215 54 2PX 0.18975 -0.15404 0.20871 -0.00103 0.01677 55 2PY 0.08755 0.06414 0.30556 0.24749 -0.03385 56 2PZ -0.02059 -0.06316 -0.12694 -0.06626 -0.11100 57 3S -0.45710 0.49654 -1.24083 0.78493 0.49188 58 3PX -0.93587 0.22264 -1.18504 -0.15208 -0.13939 59 3PY -0.10798 0.02913 -1.40478 -0.26312 0.05336 60 3PZ 0.76229 0.08302 0.04146 0.07043 0.56151 61 4XX -0.03800 -0.01299 0.01471 -0.05284 0.03617 62 4YY 0.03442 -0.01108 -0.00163 0.08055 -0.01362 63 4ZZ -0.01421 0.01300 -0.04044 -0.04450 0.00512 64 4XY 0.00652 -0.00749 0.03061 0.00703 -0.03772 65 4XZ 0.02549 -0.00222 0.00287 0.00694 -0.03320 66 4YZ 0.00581 -0.00122 -0.00353 0.04480 0.02211 67 8 H 1S 0.05273 -0.02891 0.20566 0.28664 -0.05957 68 2S -0.18347 -0.02393 -0.78846 -0.71075 0.05653 69 9 C 1S -0.00859 -0.00430 -0.00750 0.00123 -0.01043 70 2S 0.16950 0.12764 0.05166 0.05903 0.47119 71 2PX -0.36532 -0.32342 0.04708 0.18920 0.20384 72 2PY 0.23759 0.04386 0.12306 0.11830 0.16116 73 2PZ -0.30967 -0.51938 0.18804 0.20193 -0.01009 74 3S -0.36612 -0.28191 -0.74101 -0.00282 -0.80389 75 3PX 1.37642 0.43496 0.05225 -0.47848 -0.43967 76 3PY -1.22435 -0.09800 -0.64690 -0.37556 -0.24511 77 3PZ 0.50156 0.83881 -1.14305 -0.81978 0.09255 78 4XX -0.00038 0.05749 0.02589 -0.00342 -0.02240 79 4YY 0.03059 0.01256 0.01582 0.01321 0.07240 80 4ZZ -0.01583 -0.05500 -0.06085 0.00290 0.02022 81 4XY 0.00419 0.05342 0.00238 -0.01899 -0.07874 82 4XZ 0.00971 0.02305 0.06230 -0.00550 -0.00499 83 4YZ 0.01191 0.10370 0.01402 0.00664 0.02525 84 10 C 1S 0.00831 -0.00551 0.00671 -0.00105 -0.01045 85 2S -0.17607 0.13514 -0.02920 -0.06695 0.47028 86 2PX 0.35833 -0.31139 -0.10055 -0.19272 0.20083 87 2PY 0.23971 -0.06477 0.11373 0.12079 -0.15895 88 2PZ 0.30626 -0.48130 -0.27260 -0.20203 -0.01289 89 3S 0.39483 -0.40446 0.68029 0.01633 -0.80207 90 3PX -1.36061 0.44032 0.02114 0.48574 -0.43270 91 3PY -1.24165 0.20738 -0.61880 -0.37870 0.23897 92 3PZ -0.50063 0.63555 1.26819 0.81905 0.10540 93 4XX 0.00010 0.06105 -0.01571 0.00386 -0.02244 94 4YY -0.03026 0.01503 -0.01364 -0.01450 0.07223 95 4ZZ 0.01489 -0.06441 0.05075 -0.00323 0.02027 96 4XY 0.00308 -0.05295 -0.00667 -0.02033 0.07831 97 4XZ -0.01095 0.03336 -0.05742 0.00558 -0.00507 98 4YZ 0.01243 -0.10467 -0.00375 0.00702 -0.02509 99 11 H 1S -0.14791 -0.43574 -0.14280 -0.00025 -0.04820 100 2S 0.74704 1.05661 -0.14837 -0.42599 0.26168 101 12 H 1S -0.02308 0.37679 -0.10500 0.08778 -0.33053 102 2S 0.51345 -0.74567 -0.29666 -0.62740 0.73367 103 13 H 1S 0.14353 -0.45392 0.06772 0.00100 -0.04794 104 2S -0.75248 1.01818 0.32490 0.42206 0.26792 105 14 H 1S 0.01944 0.35370 0.16796 -0.08187 -0.33157 106 2S -0.52724 -0.78372 0.16726 0.61460 0.74325 107 15 C 1S -0.00022 0.00078 0.00007 -0.00018 0.01799 108 2S 0.00539 0.00946 -0.00009 0.00230 -0.36030 109 2PX 0.00953 0.02521 0.00125 -0.00154 0.21026 110 2PY 0.03563 0.00001 -0.00053 0.00987 0.00007 111 2PZ 0.01279 0.05716 0.00370 0.00033 -0.02397 112 3S -0.00863 -0.00709 0.00091 -0.00611 0.92942 113 3PX -0.01963 -0.15076 -0.01068 0.00423 -0.52683 114 3PY -0.07786 0.00752 -0.08841 0.01769 0.00031 115 3PZ -0.03286 -0.12928 -0.00775 0.00117 -0.19102 116 4XX 0.00071 -0.00341 -0.00026 0.00014 -0.01119 117 4YY 0.00162 0.00188 -0.00005 0.00017 -0.02427 118 4ZZ -0.00171 0.00561 0.00052 -0.00045 0.03769 119 4XY 0.00514 -0.00176 0.02078 0.01017 0.00008 120 4XZ 0.00071 0.00046 -0.00003 -0.00005 0.01089 121 4YZ 0.00280 -0.00022 0.00264 -0.00426 -0.00005 122 16 C 1S 0.01922 -0.01239 0.00595 0.00010 -0.01135 123 2S -0.19239 0.15181 0.04292 -0.00550 0.22619 124 2PX -0.03349 0.14337 0.03428 -0.05400 -0.00900 125 2PY 0.12252 -0.08164 0.06207 0.32694 -0.20544 126 2PZ 0.45729 -0.04472 0.02670 0.15541 -0.30807 127 3S -0.32424 -0.23668 0.06726 -0.49149 -0.76611 128 3PX 0.38958 -0.09679 -0.02736 0.28156 -0.08493 129 3PY -1.03814 0.14295 0.35366 -0.99491 0.55688 130 3PZ -1.69287 0.11652 -0.15059 -0.45622 0.59971 131 4XX -0.00571 -0.02763 -0.03250 -0.01762 0.02245 132 4YY -0.02881 0.00902 0.00271 -0.04161 -0.00502 133 4ZZ -0.01141 0.01889 0.03814 0.02381 0.01451 134 4XY -0.00589 0.00036 -0.00825 -0.00884 0.02300 135 4XZ 0.00172 0.00593 -0.00840 -0.02009 0.01167 136 4YZ 0.00451 -0.02740 0.00381 0.02116 -0.05343 137 17 C 1S -0.01904 -0.01115 -0.00794 0.00011 -0.01132 138 2S 0.20096 0.15589 -0.01832 0.00202 0.22602 139 2PX 0.02359 0.14703 -0.00871 0.05395 -0.00834 140 2PY 0.12266 0.07035 0.07460 0.32362 0.21082 141 2PZ -0.46201 -0.03848 -0.03271 -0.14988 -0.30961 142 3S 0.30308 -0.22040 -0.10193 0.50390 -0.75948 143 3PX -0.37374 -0.09972 0.00922 -0.27964 -0.08772 144 3PY -1.04280 -0.20002 0.32606 -0.98592 -0.57094 145 3PZ 1.69530 0.08496 0.16684 0.44539 0.60330 146 4XX 0.00573 -0.03267 0.02745 0.01738 0.02274 147 4YY 0.02976 0.00932 -0.00127 0.04169 -0.00449 148 4ZZ 0.01115 0.02497 -0.03449 -0.02406 0.01413 149 4XY -0.00718 0.00101 -0.00795 -0.00844 -0.02313 150 4XZ -0.00082 0.00451 0.00907 0.01973 0.01199 151 4YZ 0.00658 0.02643 0.00806 0.02032 0.05375 152 18 H 1S -0.00850 -0.00765 -0.00029 -0.00284 0.29723 153 2S 0.03249 0.08099 0.00399 0.00292 -0.31480 154 19 H 1S 0.07454 -0.07199 0.17812 0.22625 -0.19513 155 2S -1.25334 0.20318 -0.03908 -0.72643 0.90224 156 20 H 1S -0.08049 -0.04130 -0.18673 -0.22287 -0.19879 157 2S 1.26906 0.19107 0.06915 0.71118 0.91144 158 21 H 1S 0.00370 -0.03258 -0.00274 -0.00046 0.09000 159 2S -0.01971 -0.08858 -0.00608 0.00433 -0.63597 160 22 O 1S 0.00506 -0.00082 0.00241 0.00053 0.00502 161 2S 0.05735 0.02235 -0.04845 0.06256 -0.02184 162 2PX -0.03402 -0.00844 0.02697 0.02030 -0.01055 163 2PY 0.01582 0.00855 -0.04630 0.00339 -0.08214 164 2PZ -0.09958 -0.01827 0.07196 0.05227 0.07010 165 3S -0.41857 -0.02127 0.01035 -0.18617 -0.07737 166 3PX -0.12977 0.05314 -0.09594 -0.02571 0.04407 167 3PY 0.09605 0.01382 0.02755 0.07187 0.23143 168 3PZ 0.02165 0.01112 -0.02413 -0.06500 -0.09569 169 4XX 0.00846 0.02271 -0.03522 0.01600 0.00365 170 4YY 0.01043 -0.00358 -0.01486 -0.00158 -0.01634 171 4ZZ 0.02874 0.00145 0.00547 0.03175 -0.00875 172 4XY 0.01915 0.00454 0.00299 0.01803 -0.00015 173 4XZ 0.00231 0.00687 -0.00902 -0.01721 0.00660 174 4YZ -0.00454 -0.00418 -0.00948 -0.00926 0.01091 175 23 O 1S -0.00500 -0.00039 -0.00252 -0.00060 0.00503 176 2S -0.05898 0.01413 0.05135 -0.06266 -0.02291 177 2PX 0.03210 -0.00393 -0.02785 -0.01991 -0.01101 178 2PY 0.01918 -0.00066 -0.04733 0.00232 0.08219 179 2PZ 0.09682 -0.00625 -0.07407 -0.05373 0.06902 180 3S 0.42787 -0.02020 -0.01460 0.18771 -0.07521 181 3PX 0.13888 0.03606 0.10251 0.02480 0.04419 182 3PY 0.09344 -0.01838 0.02510 0.07509 -0.23050 183 3PZ -0.01558 0.00691 0.02537 0.06688 -0.09454 184 4XX -0.00818 0.01655 0.03828 -0.01626 0.00338 185 4YY -0.01250 -0.00593 0.01422 0.00170 -0.01632 186 4ZZ -0.02811 0.00241 -0.00527 -0.03171 -0.00929 187 4XY 0.01902 -0.00498 0.00231 0.01813 0.00038 188 4XZ -0.00399 0.00521 0.01026 0.01712 0.00695 189 4YZ -0.00327 0.00571 -0.00875 -0.00905 -0.01106 96 97 98 99 100 V V V V V Eigenvalues -- 0.88050 0.88423 0.89238 0.89325 0.90782 1 1 C 1S 0.01698 -0.00919 0.02012 0.00708 0.01144 2 2S -0.37011 -0.11247 -0.26811 -0.05553 -0.03686 3 2PX 0.08636 -0.21899 0.02673 0.01431 -0.06084 4 2PY -0.11621 -0.19650 -0.47979 -0.07780 -0.37075 5 2PZ -0.00354 0.24509 0.23625 -0.01050 -0.01070 6 3S 0.53172 -0.76115 0.33133 0.05480 -0.00424 7 3PX -0.33118 1.05379 0.50975 -0.40980 -0.02162 8 3PY 0.87837 0.81683 1.44201 0.26682 0.98968 9 3PZ 0.52122 -1.75204 -0.98351 0.53691 -0.00165 10 4XX 0.03021 -0.02012 -0.00957 0.01679 -0.01615 11 4YY -0.02660 -0.00079 0.06501 0.00913 0.04383 12 4ZZ -0.04045 -0.02203 -0.07863 -0.03765 -0.04941 13 4XY 0.00547 -0.01373 -0.03499 -0.01539 -0.01380 14 4XZ 0.00371 0.03089 0.00310 -0.01047 -0.01669 15 4YZ -0.01133 0.07113 0.01796 -0.03887 0.00909 16 2 H 1S -0.00130 0.03619 0.29044 0.04722 0.35168 17 2S -0.64988 -0.44565 -1.30339 -0.23699 -0.92563 18 3 C 1S -0.01189 -0.00903 0.01018 0.00204 -0.00895 19 2S 0.06878 0.09178 -0.15621 -0.13543 0.26724 20 2PX 0.02360 -0.15509 0.00443 -0.03817 -0.23967 21 2PY 0.29176 -0.24009 -0.12598 0.02804 0.15037 22 2PZ 0.24939 0.44734 0.09491 -0.11426 0.29254 23 3S -0.97097 0.40104 0.88686 -0.23057 -0.55848 24 3PX 0.16068 0.59905 0.25081 0.04760 0.55182 25 3PY -1.00449 1.34556 0.61932 -0.42109 -0.50092 26 3PZ -0.60654 -2.31592 -0.75451 0.14320 -0.84849 27 4XX 0.04162 0.02095 -0.01409 -0.01188 0.00664 28 4YY -0.03332 -0.02563 -0.02341 -0.04332 0.00236 29 4ZZ 0.00898 0.04140 0.04485 0.02031 0.03235 30 4XY -0.02359 0.01272 0.00018 -0.06377 0.03011 31 4XZ 0.01712 -0.02646 -0.01540 -0.03908 0.02851 32 4YZ -0.00873 -0.02424 0.00654 0.03996 -0.04543 33 4 H 1S -0.02544 -0.11039 0.02656 0.31563 -0.16511 34 2S 0.82036 0.78069 -0.02570 -0.24883 1.04573 35 5 C 1S -0.01188 0.00904 -0.01007 0.00253 -0.00892 36 2S 0.06836 -0.09206 0.14959 -0.14279 0.26686 37 2PX 0.02419 0.15496 -0.00710 -0.03809 -0.23967 38 2PY -0.29313 -0.23954 -0.12748 -0.02028 -0.14982 39 2PZ 0.24783 -0.44812 -0.10016 -0.10777 0.29292 40 3S -0.97061 -0.39992 -0.89849 -0.18444 -0.55634 41 3PX 0.15873 -0.59965 -0.24622 0.06194 0.55268 42 3PY 1.01038 1.34376 0.64147 0.38113 0.49811 43 3PZ -0.60015 2.31766 0.75836 0.09567 -0.85095 44 4XX 0.04156 -0.02106 0.01338 -0.01249 0.00661 45 4YY -0.03318 0.02563 0.02109 -0.04457 0.00224 46 4ZZ 0.00879 -0.04143 -0.04351 0.02274 0.03252 47 4XY 0.02365 0.01278 0.00350 0.06365 -0.03013 48 4XZ 0.01722 0.02635 0.01346 -0.03992 0.02842 49 4YZ 0.00860 -0.02431 0.00456 -0.04018 0.04544 50 6 H 1S -0.02498 0.11105 -0.01005 0.31642 -0.16507 51 2S 0.81860 -0.78273 0.01528 -0.24776 1.04562 52 7 C 1S 0.01706 0.00918 -0.01965 0.00810 0.01147 53 2S -0.37072 0.11317 0.26514 -0.06979 -0.03747 54 2PX 0.08679 0.21898 -0.02597 0.01483 -0.06075 55 2PY 0.11594 -0.19694 -0.47342 0.10269 0.37205 56 2PZ -0.00464 -0.24499 -0.23652 0.00281 -0.00969 57 3S 0.53615 0.75978 -0.32905 0.06929 -0.00315 58 3PX -0.33365 -1.05458 -0.53106 -0.37786 -0.01953 59 3PY -0.87707 0.81878 1.42103 -0.34291 -0.99337 60 3PZ 0.52600 1.75192 1.01010 0.47771 -0.00582 61 4XX 0.03022 0.02014 0.01052 0.01629 -0.01614 62 4YY -0.02659 0.00080 -0.06429 0.01247 0.04400 63 4ZZ -0.04038 0.02207 0.07632 -0.04176 -0.04965 64 4XY -0.00551 -0.01365 -0.03409 0.01725 0.01399 65 4XZ 0.00367 -0.03090 -0.00380 -0.01012 -0.01666 66 4YZ 0.01153 0.07121 0.01995 0.03770 -0.00910 67 8 H 1S -0.00086 -0.03628 -0.28620 0.06227 0.35237 68 2S -0.64978 0.44748 1.28534 -0.30510 -0.92907 69 9 C 1S -0.01787 0.00442 -0.00571 -0.02042 0.00057 70 2S -0.07267 -0.19831 0.07087 -0.12699 0.04505 71 2PX 0.01480 -0.36621 0.10807 -0.03683 -0.05014 72 2PY 0.07385 0.13656 0.07608 -0.02131 -0.06149 73 2PZ 0.04664 -0.13336 0.37909 0.00961 0.12097 74 3S 0.52815 0.35683 0.09645 0.78375 0.23905 75 3PX -0.22194 1.35729 -0.06239 -0.06662 -0.11455 76 3PY 0.03949 -1.12289 -0.72999 0.33283 0.06434 77 3PZ -0.06233 0.10008 -1.19257 0.09046 -0.23002 78 4XX -0.02365 0.02705 -0.02324 -0.02668 0.00031 79 4YY 0.01307 0.00001 0.00791 0.01649 0.00499 80 4ZZ -0.00651 -0.05027 0.02634 -0.02122 0.00715 81 4XY 0.01752 0.03300 0.01660 0.00568 0.03103 82 4XZ -0.01524 0.03443 -0.03875 -0.02745 -0.03266 83 4YZ 0.05423 -0.00755 -0.03030 0.03681 0.01487 84 10 C 1S -0.01788 -0.00442 0.00460 -0.02069 0.00055 85 2S -0.07246 0.19773 -0.07617 -0.12386 0.04561 86 2PX 0.01487 0.36603 -0.10869 -0.03205 -0.04957 87 2PY -0.07359 0.13720 0.07672 0.01665 0.06102 88 2PZ 0.04653 0.13395 -0.37707 0.02968 0.12237 89 3S 0.52836 -0.35520 -0.05653 0.78867 0.23828 90 3PX -0.22252 -1.35605 0.05615 -0.06536 -0.11442 91 3PY -0.04187 -1.12498 -0.74529 -0.28931 -0.06155 92 3PZ -0.06134 -0.10106 1.19443 0.02639 -0.23502 93 4XX -0.02368 -0.02715 0.02161 -0.02790 0.00026 94 4YY 0.01301 0.00001 -0.00686 0.01686 0.00500 95 4ZZ -0.00641 0.05025 -0.02720 -0.01989 0.00727 96 4XY -0.01751 0.03299 0.01648 -0.00665 -0.03107 97 4XZ -0.01527 -0.03454 0.03710 -0.02929 -0.03281 98 4YZ -0.05428 -0.00737 -0.03218 -0.03515 -0.01479 99 11 H 1S -0.25449 -0.14879 0.05819 -0.22518 -0.04661 100 2S 0.05696 0.40229 -0.73564 0.07641 -0.18387 101 12 H 1S -0.12455 -0.26386 0.19411 -0.17893 0.06369 102 2S 0.08376 0.89389 -0.63858 -0.03737 0.02962 103 13 H 1S -0.25421 0.14918 -0.06973 -0.22163 -0.04650 104 2S 0.05701 -0.40359 0.73757 0.03759 -0.18674 105 14 H 1S -0.12413 0.26341 -0.20440 -0.16893 0.06477 106 2S 0.08368 -0.89398 0.63935 -0.06930 0.02657 107 15 C 1S 0.02894 -0.00005 -0.00040 -0.01618 0.01092 108 2S 0.27508 -0.00104 -0.01902 -0.69085 -0.30479 109 2PX 0.00548 0.00022 0.00610 0.22637 0.02853 110 2PY 0.00003 0.00332 0.02106 -0.00048 0.00009 111 2PZ -0.03930 -0.00011 -0.00258 -0.08481 -0.20105 112 3S -0.70080 0.00257 0.04646 1.68024 0.88288 113 3PX -0.45261 0.00048 -0.00496 -0.20423 0.33184 114 3PY -0.00022 -0.03776 -0.08766 0.00230 -0.00005 115 3PZ 0.18273 -0.00008 -0.00102 -0.04539 0.20815 116 4XX -0.04002 0.00006 0.00023 0.00697 0.01207 117 4YY -0.02071 -0.00003 -0.00126 -0.04847 0.01972 118 4ZZ 0.12039 -0.00020 -0.00127 -0.04691 -0.01473 119 4XY 0.00001 0.00145 0.00506 -0.00014 -0.00003 120 4XZ -0.05854 0.00007 0.00036 0.01010 0.04253 121 4YZ -0.00006 0.00582 0.00142 -0.00005 0.00001 122 16 C 1S -0.00485 0.00385 0.00793 0.01163 -0.00972 123 2S -0.35399 0.19081 -0.12428 -0.32593 0.26541 124 2PX -0.00378 -0.02958 -0.02494 -0.14953 0.04541 125 2PY 0.13783 -0.09113 0.14140 0.21873 -0.13415 126 2PZ -0.08724 -0.18151 0.32109 0.26364 -0.09125 127 3S 0.55616 -0.42132 -0.19544 0.89870 -0.46119 128 3PX 0.08416 -0.03754 0.47463 0.35794 -0.13909 129 3PY -0.28716 0.41777 -0.88776 -0.49988 0.34341 130 3PZ -0.01795 0.55963 -1.17519 -0.54432 0.33196 131 4XX -0.06705 0.00543 -0.02854 -0.02892 0.01124 132 4YY -0.00586 0.01544 -0.02808 -0.00800 0.00560 133 4ZZ -0.00095 0.01064 0.01185 0.00449 0.02345 134 4XY -0.04334 0.00071 -0.00591 -0.04308 0.06228 135 4XZ 0.05017 -0.01103 -0.00845 -0.07101 -0.01957 136 4YZ -0.00570 -0.00282 0.01772 0.03979 -0.04014 137 17 C 1S -0.00484 -0.00379 -0.00734 0.01204 -0.00970 138 2S -0.35386 -0.19126 0.10835 -0.33187 0.26444 139 2PX -0.00355 0.02911 0.01701 -0.15051 0.04518 140 2PY -0.13761 -0.09179 0.13071 -0.22620 0.13346 141 2PZ -0.08699 0.18264 -0.30743 0.27987 -0.08985 142 3S 0.55657 0.42323 0.23944 0.88786 -0.45991 143 3PX 0.08316 0.03828 -0.45555 0.38156 -0.13738 144 3PY 0.28685 0.41950 -0.86335 0.54507 -0.34060 145 3PZ -0.01848 -0.56151 1.14658 -0.60402 0.32777 146 4XX -0.06699 -0.00533 0.02715 -0.03049 0.01115 147 4YY -0.00583 -0.01546 0.02762 -0.00938 0.00540 148 4ZZ -0.00096 -0.01070 -0.01154 0.00517 0.02355 149 4XY 0.04328 0.00077 -0.00390 0.04339 -0.06224 150 4XZ 0.05018 0.01077 0.00454 -0.07140 -0.01969 151 4YZ 0.00572 -0.00296 0.01582 -0.04073 0.04001 152 18 H 1S 0.38618 -0.00053 0.00000 -0.01298 0.15913 153 2S -0.30915 -0.00002 -0.00897 -0.30816 -0.45537 154 19 H 1S 0.01421 -0.01539 0.18032 0.23962 -0.18253 155 2S -0.30089 0.61734 -1.07602 -0.99153 0.62294 156 20 H 1S 0.01412 0.01603 -0.16839 0.24938 -0.18136 157 2S -0.30122 -0.62019 1.02607 -1.04606 0.61834 158 21 H 1S -0.16554 0.00052 0.00678 0.24084 0.18269 159 2S 0.20879 -0.00094 -0.02091 -0.76726 -0.15186 160 22 O 1S -0.01299 -0.00101 0.00456 -0.00376 0.01198 161 2S 0.12909 -0.00346 -0.01455 -0.21738 -0.06985 162 2PX -0.16586 0.07144 -0.02388 -0.02398 0.07979 163 2PY 0.13212 0.01901 -0.00503 -0.16147 -0.24087 164 2PZ 0.15170 0.08618 -0.04379 -0.16580 -0.01353 165 3S 0.05208 0.02070 -0.24277 0.27357 -0.17430 166 3PX 0.22828 -0.06289 -0.10196 0.11337 -0.17279 167 3PY -0.36121 -0.05427 0.08568 0.15579 0.46429 168 3PZ -0.12351 -0.02298 0.02957 0.14979 -0.04772 169 4XX 0.04311 -0.01032 -0.00941 -0.07713 -0.01062 170 4YY 0.07699 -0.00080 -0.01554 -0.05451 -0.04991 171 4ZZ -0.00419 0.00575 0.01373 -0.09035 -0.01259 172 4XY 0.04484 -0.00842 0.02101 -0.03905 -0.01340 173 4XZ 0.02638 0.00614 0.00620 0.02347 -0.00816 174 4YZ 0.01070 -0.00979 -0.00155 0.02189 -0.01617 175 23 O 1S -0.01300 0.00102 -0.00470 -0.00353 0.01199 176 2S 0.12897 0.00261 0.00267 -0.21786 -0.06977 177 2PX -0.16607 -0.07121 0.02286 -0.02504 0.07952 178 2PY -0.13221 0.01978 0.00443 0.16157 0.24085 179 2PZ 0.15137 -0.08698 0.03499 -0.16737 -0.01344 180 3S 0.05237 -0.01994 0.25618 0.26083 -0.17507 181 3PX 0.22851 0.06277 0.10706 0.10783 -0.17268 182 3PY 0.36137 -0.05533 0.07536 -0.15991 -0.46445 183 3PZ -0.12325 0.02367 -0.02184 0.15069 -0.04814 184 4XX 0.04311 0.00999 0.00522 -0.07760 -0.01061 185 4YY 0.07696 0.00052 0.01243 -0.05523 -0.04997 186 4ZZ -0.00425 -0.00598 -0.01854 -0.08947 -0.01246 187 4XY -0.04488 -0.00822 0.02312 0.03789 0.01333 188 4XZ 0.02637 -0.00616 -0.00497 0.02376 -0.00819 189 4YZ -0.01064 -0.00982 -0.00264 -0.02172 0.01615 101 102 103 104 105 V V V V V Eigenvalues -- 0.93822 0.94483 0.95440 0.96256 0.98252 1 1 C 1S 0.00171 -0.00521 0.00408 -0.01510 -0.01753 2 2S 0.27535 -0.40050 0.00896 0.23381 -0.36169 3 2PX -0.03296 -0.01993 0.01740 -0.04256 -0.01384 4 2PY 0.31198 -0.24007 -0.02077 0.23445 -0.10551 5 2PZ -0.10897 -0.03253 -0.13760 0.24520 0.09288 6 3S -0.60312 1.12940 0.35225 -1.77689 1.88537 7 3PX 0.07749 0.17433 -0.08376 0.39266 0.08186 8 3PY -0.35791 0.50785 0.02414 -0.59417 0.25739 9 3PZ 0.19152 -0.00511 0.90563 -1.91984 0.21686 10 4XX 0.01047 -0.01832 -0.02618 0.06115 -0.00311 11 4YY -0.04853 -0.01219 0.01843 -0.01129 -0.08253 12 4ZZ 0.08519 -0.02134 0.01821 -0.06071 0.04205 13 4XY 0.02742 0.00847 0.03520 -0.03285 0.03328 14 4XZ -0.00720 0.03066 0.01339 0.04194 0.00791 15 4YZ 0.00586 -0.01042 0.00731 -0.02362 0.03151 16 2 H 1S -0.34769 0.03922 -0.00381 -0.05279 -0.13385 17 2S 0.73878 -0.59516 -0.02363 0.62187 -0.15321 18 3 C 1S -0.00510 -0.00184 0.00273 0.00027 -0.01523 19 2S 0.35227 -0.19291 0.03505 -0.37545 -0.54285 20 2PX 0.05243 0.20311 0.00952 -0.06588 -0.04425 21 2PY 0.19729 -0.05501 0.16664 -0.22040 0.20644 22 2PZ 0.09648 -0.18650 -0.06967 0.06716 -0.15887 23 3S -0.81832 0.32696 -0.09064 0.90616 2.26207 24 3PX -0.09599 -0.30970 -0.16539 0.52355 -0.37630 25 3PY -0.33931 -0.01065 -0.93443 2.06075 -1.79827 26 3PZ -0.15717 0.28546 0.55491 -1.06936 1.17809 27 4XX 0.02570 -0.00430 0.00211 -0.01421 -0.02766 28 4YY 0.03801 -0.02852 0.02278 -0.03729 0.01570 29 4ZZ -0.02065 0.00896 -0.00561 0.00429 -0.06551 30 4XY 0.01794 -0.00168 0.00533 -0.00280 0.02680 31 4XZ 0.01521 -0.00297 0.01977 -0.01738 0.03918 32 4YZ -0.05523 0.03650 0.00755 -0.01174 -0.02542 33 4 H 1S -0.25391 0.12760 -0.05878 0.11430 -0.20482 34 2S 0.63359 -0.43045 0.08093 -0.34728 -0.27962 35 5 C 1S -0.00511 -0.00183 -0.00274 -0.00028 0.01522 36 2S 0.35239 -0.19276 -0.03526 0.37542 0.54250 37 2PX 0.05237 0.20312 -0.00870 0.06585 0.04417 38 2PY -0.19738 0.05473 0.16659 -0.22047 0.20646 39 2PZ 0.09655 -0.18653 0.06928 -0.06726 0.15905 40 3S -0.81818 0.32684 0.09069 -0.90669 -2.26082 41 3PX -0.09550 -0.30967 0.16426 -0.52369 0.37677 42 3PY 0.33941 0.01198 -0.93386 2.06092 -1.79836 43 3PZ -0.15807 0.28587 -0.55442 1.06995 -1.17900 44 4XX 0.02569 -0.00430 -0.00207 0.01418 0.02770 45 4YY 0.03800 -0.02844 -0.02282 0.03727 -0.01571 46 4ZZ -0.02059 0.00895 0.00557 -0.00425 0.06544 47 4XY -0.01795 0.00167 0.00536 -0.00274 0.02682 48 4XZ 0.01525 -0.00293 -0.01979 0.01737 -0.03917 49 4YZ 0.05525 -0.03651 0.00751 -0.01176 -0.02541 50 6 H 1S -0.25398 0.12752 0.05894 -0.11420 0.20479 51 2S 0.63431 -0.43004 -0.08163 0.34725 0.27965 52 7 C 1S 0.00170 -0.00522 -0.00407 0.01509 0.01755 53 2S 0.27590 -0.40020 -0.00960 -0.23370 0.36181 54 2PX -0.03302 -0.01990 -0.01747 0.04278 0.01388 55 2PY -0.31218 0.23978 -0.02055 0.23450 -0.10558 56 2PZ -0.10926 -0.03265 0.13737 -0.24520 -0.09269 57 3S -0.60546 1.12835 -0.35035 1.77652 -1.88620 58 3PX 0.07739 0.17384 0.08475 -0.39471 -0.08134 59 3PY 0.35790 -0.50750 0.02324 -0.59489 0.25748 60 3PZ 0.19169 -0.00410 -0.90496 1.91996 -0.21745 61 4XX 0.01051 -0.01838 0.02618 -0.06115 0.00317 62 4YY -0.04854 -0.01221 -0.01854 0.01134 0.08253 63 4ZZ 0.08520 -0.02128 -0.01815 0.06065 -0.04204 64 4XY -0.02750 -0.00859 0.03518 -0.03290 0.03332 65 4XZ -0.00722 0.03070 -0.01332 -0.04199 -0.00786 66 4YZ -0.00591 0.01042 0.00734 -0.02362 0.03154 67 8 H 1S -0.34794 0.03893 0.00354 0.05265 0.13389 68 2S 0.73947 -0.59435 0.02280 -0.62180 0.15337 69 9 C 1S 0.00601 0.00735 0.02600 0.01224 -0.00450 70 2S -0.24775 -0.46245 -0.70466 -0.20300 -0.08934 71 2PX -0.11748 -0.32310 -0.24355 -0.03220 0.00120 72 2PY 0.02319 -0.15238 -0.25739 -0.01420 0.08119 73 2PZ -0.16766 0.16558 0.23767 0.04027 0.08413 74 3S 0.38787 0.87607 1.80362 -0.12821 0.34287 75 3PX 0.21656 0.55422 0.12916 0.54395 0.15952 76 3PY -0.01324 0.05987 0.70923 -0.26819 -0.63122 77 3PZ 0.31359 -0.21927 -0.67350 0.29103 -0.56449 78 4XX 0.01667 -0.01517 0.00527 -0.10397 0.03497 79 4YY -0.04160 -0.08277 -0.04965 -0.01240 0.00340 80 4ZZ -0.00661 0.02570 -0.01921 0.09054 -0.04944 81 4XY -0.02250 0.00633 0.01980 -0.00768 0.00190 82 4XZ 0.03711 0.04956 0.05641 0.01626 0.02911 83 4YZ -0.00931 -0.04369 -0.00605 -0.02844 0.00926 84 10 C 1S 0.00606 0.00741 -0.02599 -0.01225 0.00450 85 2S -0.24845 -0.46406 0.70373 0.20172 0.08963 86 2PX -0.11776 -0.32357 0.24315 0.03189 -0.00105 87 2PY -0.02296 0.15282 -0.25715 -0.01397 0.08115 88 2PZ -0.16787 0.16588 -0.23729 -0.04033 -0.08389 89 3S 0.38939 0.87992 -1.80193 0.13171 -0.34355 90 3PX 0.21633 0.55358 -0.12872 -0.54352 -0.15948 91 3PY 0.01274 -0.06082 0.70945 -0.26936 -0.63109 92 3PZ 0.31483 -0.21929 0.67306 -0.29048 0.56388 93 4XX 0.01661 -0.01523 -0.00523 0.10397 -0.03497 94 4YY -0.04163 -0.08286 0.04948 0.01224 -0.00335 95 4ZZ -0.00657 0.02571 0.01919 -0.09058 0.04944 96 4XY 0.02256 -0.00630 0.01981 -0.00762 0.00187 97 4XZ 0.03721 0.04969 -0.05627 -0.01611 -0.02922 98 4YZ 0.00936 0.04375 -0.00602 -0.02844 0.00926 99 11 H 1S 0.07633 0.39766 0.37533 0.45731 -0.16597 100 2S 0.09264 -0.72166 -1.18207 -0.36052 -0.00333 101 12 H 1S 0.12264 0.23337 -0.51734 0.05364 -0.06766 102 2S -0.41035 -0.67537 0.93904 0.05509 0.05191 103 13 H 1S 0.07697 0.39878 -0.37463 -0.45706 0.16592 104 2S 0.09240 -0.72366 1.18092 0.35999 0.00284 105 14 H 1S 0.12186 0.23205 0.51774 -0.05335 0.06746 106 2S -0.40901 -0.67375 -0.94046 -0.05633 -0.05127 107 15 C 1S 0.00438 -0.00424 -0.00001 -0.00001 0.00001 108 2S -0.69608 -0.33979 -0.00088 -0.00019 0.00018 109 2PX 0.22407 0.22086 0.00050 0.00013 -0.00011 110 2PY 0.00011 -0.00003 0.03646 -0.08635 -0.05062 111 2PZ -0.26276 0.05966 0.00001 -0.00014 0.00000 112 3S 1.84196 0.89531 0.00233 0.00056 -0.00047 113 3PX -0.32227 -0.69994 -0.00140 0.00004 0.00004 114 3PY -0.00012 0.00019 -0.07582 0.14579 0.13026 115 3PZ 0.46478 -0.30103 -0.00028 0.00000 0.00019 116 4XX -0.02785 -0.05090 -0.00010 -0.00003 0.00000 117 4YY -0.07924 -0.04021 -0.00009 -0.00004 -0.00004 118 4ZZ 0.05410 0.04798 0.00009 0.00004 0.00008 119 4XY 0.00003 0.00001 0.01009 -0.01945 0.06350 120 4XZ -0.00328 -0.00588 -0.00001 0.00005 -0.00003 121 4YZ -0.00006 -0.00003 -0.02231 0.07131 0.07644 122 16 C 1S -0.00239 -0.00692 0.01185 -0.01347 0.00829 123 2S -0.13404 0.00161 -0.02215 -0.03039 0.53150 124 2PX -0.06510 -0.06585 0.02295 -0.08665 -0.00609 125 2PY -0.01945 -0.05586 0.08700 0.03889 0.02262 126 2PZ 0.03520 -0.11117 0.19334 -0.02862 -0.16424 127 3S 0.26227 -0.31767 -0.36625 0.16498 -1.24396 128 3PX 0.14431 0.19550 -0.05363 0.67242 -0.06354 129 3PY 0.01759 0.25782 -0.61091 -0.16643 -0.03489 130 3PZ -0.04288 0.17566 -0.82546 0.02434 1.04069 131 4XX 0.00514 -0.02068 -0.00687 0.00865 0.02474 132 4YY -0.02329 -0.00884 -0.01154 -0.00753 0.01052 133 4ZZ 0.01505 0.01086 0.00626 -0.01783 0.04721 134 4XY -0.00484 -0.03830 -0.01037 0.00350 -0.00211 135 4XZ -0.02069 0.00429 -0.00188 -0.01724 -0.06626 136 4YZ 0.03633 -0.07702 0.00960 -0.01484 0.00906 137 17 C 1S -0.00239 -0.00691 -0.01187 0.01350 -0.00831 138 2S -0.13416 0.00176 0.02170 0.03063 -0.53158 139 2PX -0.06506 -0.06590 -0.02332 0.08643 0.00618 140 2PY 0.01962 0.05566 0.08716 0.03890 0.02253 141 2PZ 0.03517 -0.11086 -0.19348 0.02900 0.16402 142 3S 0.26218 -0.31976 0.36663 -0.16554 1.24350 143 3PX 0.14465 0.19665 0.05501 -0.67234 0.06329 144 3PY -0.01753 -0.25583 -0.61173 -0.16677 -0.03420 145 3PZ -0.04364 0.17336 0.82530 -0.02520 -1.04052 146 4XX 0.00517 -0.02068 0.00681 -0.00865 -0.02468 147 4YY -0.02322 -0.00897 0.01147 0.00754 -0.01051 148 4ZZ 0.01493 0.01093 -0.00622 0.01792 -0.04733 149 4XY 0.00486 0.03831 -0.01024 0.00342 -0.00210 150 4XZ -0.02059 0.00433 0.00188 0.01720 0.06633 151 4YZ -0.03631 0.07701 0.00974 -0.01483 0.00918 152 18 H 1S 0.44513 0.20008 0.00055 0.00007 0.00000 153 2S -1.19537 -0.22601 -0.00095 -0.00019 0.00005 154 19 H 1S 0.07767 -0.15186 0.13099 -0.16640 0.12121 155 2S -0.19908 0.47956 -0.79974 -0.04038 0.68422 156 20 H 1S 0.07716 -0.15209 -0.13118 0.16660 -0.12161 157 2S -0.19910 0.47810 0.80025 0.03994 -0.68358 158 21 H 1S 0.14860 -0.05366 -0.00004 0.00011 -0.00006 159 2S -0.63717 -0.61359 -0.00135 -0.00019 0.00026 160 22 O 1S -0.00184 -0.00268 0.00301 0.00044 -0.00814 161 2S -0.06453 -0.01898 -0.04514 0.22328 -0.00339 162 2PX 0.06762 -0.05512 0.00933 -0.09059 -0.26165 163 2PY -0.08947 0.03329 -0.07317 0.22651 0.07385 164 2PZ 0.06423 -0.00850 0.00371 -0.15999 -0.19075 165 3S 0.03686 0.11162 -0.03161 -0.54374 0.08915 166 3PX -0.03526 0.19412 -0.10227 0.11644 0.46006 167 3PY 0.15858 -0.02887 0.15116 -0.28455 -0.14672 168 3PZ -0.11706 -0.00146 -0.05843 0.24533 0.29046 169 4XX -0.03438 0.02921 -0.01268 0.06208 -0.04522 170 4YY 0.00275 -0.00893 -0.00873 0.03613 -0.03132 171 4ZZ -0.04952 -0.03116 -0.01906 0.10220 0.06396 172 4XY -0.02908 0.00584 0.01339 -0.00921 0.01638 173 4XZ 0.01329 0.01548 -0.00032 0.00326 0.00610 174 4YZ 0.03063 0.02543 -0.00350 -0.00055 -0.01328 175 23 O 1S -0.00183 -0.00267 -0.00302 -0.00043 0.00813 176 2S -0.06448 -0.01892 0.04505 -0.22341 0.00338 177 2PX 0.06768 -0.05501 -0.00941 0.09067 0.26137 178 2PY 0.08943 -0.03326 -0.07329 0.22667 0.07362 179 2PZ 0.06420 -0.00862 -0.00359 0.15972 0.19115 180 3S 0.03650 0.11080 0.03205 0.54401 -0.08899 181 3PX -0.03555 0.19356 0.10282 -0.11646 -0.45969 182 3PY -0.15858 0.02861 0.15139 -0.28479 -0.14636 183 3PZ -0.11703 -0.00128 0.05829 -0.24503 -0.29100 184 4XX -0.03436 0.02925 0.01274 -0.06205 0.04515 185 4YY 0.00286 -0.00888 0.00875 -0.03624 0.03138 186 4ZZ -0.04959 -0.03120 0.01892 -0.10225 -0.06396 187 4XY 0.02908 -0.00587 0.01340 -0.00919 0.01633 188 4XZ 0.01334 0.01551 0.00040 -0.00329 -0.00607 189 4YZ -0.03058 -0.02539 -0.00361 -0.00052 -0.01320 106 107 108 109 110 V V V V V Eigenvalues -- 1.02986 1.06447 1.08627 1.12204 1.14491 1 1 C 1S 0.00424 -0.01007 0.00832 0.01477 -0.00142 2 2S 0.26962 -0.51507 -0.10286 0.08429 0.45207 3 2PX -0.02046 0.05167 0.18052 0.06079 -0.10884 4 2PY 0.02640 -0.00219 -0.04224 -0.11655 -0.18289 5 2PZ 0.20261 0.07207 0.07849 -0.03534 0.01059 6 3S -1.13077 1.06537 0.10955 -0.28429 -0.00992 7 3PX 0.43686 0.27849 -0.14758 -0.36107 0.51911 8 3PY 0.24918 -0.75775 0.54898 0.06903 -0.05699 9 3PZ -1.05826 -0.51753 0.02040 0.31498 0.21141 10 4XX 0.02098 -0.12476 0.04490 -0.05041 -0.06693 11 4YY 0.00364 0.05959 -0.05645 0.02821 0.07906 12 4ZZ -0.01154 0.00325 0.00441 0.02959 0.03223 13 4XY 0.02424 -0.03189 0.01820 0.01759 0.05469 14 4XZ -0.02011 0.03367 -0.00110 -0.02940 -0.08773 15 4YZ 0.01695 0.03217 0.01531 0.01595 0.04211 16 2 H 1S -0.01527 0.31551 -0.13536 0.17143 0.07219 17 2S 0.16781 -0.17670 -0.11832 -0.15769 -0.03369 18 3 C 1S -0.00102 -0.01521 -0.00763 0.01064 0.00843 19 2S -0.34307 -0.29199 -0.38497 0.16119 0.08960 20 2PX -0.06508 0.22449 0.12604 0.06798 0.01393 21 2PY 0.01488 -0.15193 0.05945 -0.09239 -0.01941 22 2PZ 0.03342 -0.01524 -0.06961 -0.10470 0.00594 23 3S 1.68194 0.86936 1.76463 -0.22333 -0.50844 24 3PX 0.32682 -0.58317 -0.17898 -0.08605 -0.58401 25 3PY 0.30352 0.84017 -0.93657 0.14125 0.41105 26 3PZ -0.46327 0.46326 0.27917 0.32130 0.95752 27 4XX -0.03698 0.02392 -0.00632 -0.03450 -0.03698 28 4YY -0.00627 0.01316 0.00552 0.03825 -0.00149 29 4ZZ 0.01614 -0.07589 -0.02605 0.01255 0.03980 30 4XY 0.01618 0.07661 0.00659 0.01022 0.03042 31 4XZ 0.02509 -0.00672 0.03836 0.00115 0.04340 32 4YZ -0.02213 0.00254 -0.01327 0.00630 -0.03577 33 4 H 1S -0.07735 -0.35763 -0.03945 0.02827 -0.35094 34 2S -0.03956 -0.48399 -0.15455 -0.23284 -0.29404 35 5 C 1S 0.00101 -0.01521 0.00754 0.01064 -0.00895 36 2S 0.34259 -0.29255 0.38261 0.16145 -0.10269 37 2PX 0.06536 0.22498 -0.12523 0.06806 -0.01385 38 2PY 0.01509 0.15175 0.05998 0.09256 -0.01986 39 2PZ -0.03361 -0.01552 0.06975 -0.10495 -0.00385 40 3S -1.67941 0.87336 -1.75728 -0.22197 0.54229 41 3PX -0.32729 -0.58409 0.17753 -0.08625 0.58867 42 3PY 0.30223 -0.83683 -0.94006 -0.14003 0.41021 43 3PZ 0.46335 0.46494 -0.27956 0.32241 -0.97520 44 4XX 0.03698 0.02390 0.00651 -0.03452 0.03849 45 4YY 0.00624 0.01318 -0.00566 0.03826 -0.00046 46 4ZZ -0.01618 -0.07589 0.02571 0.01259 -0.04111 47 4XY 0.01621 -0.07663 0.00639 -0.01022 0.03182 48 4XZ -0.02505 -0.00658 -0.03838 0.00109 -0.04372 49 4YZ -0.02204 -0.00246 -0.01313 -0.00625 -0.03410 50 6 H 1S 0.07723 -0.35790 0.03832 0.02825 0.35225 51 2S 0.03877 -0.48437 0.15287 -0.23328 0.29621 52 7 C 1S -0.00424 -0.01002 -0.00833 0.01475 0.00198 53 2S -0.26899 -0.51529 0.10261 0.08417 -0.43581 54 2PX 0.02052 0.05242 -0.18046 0.06084 0.10770 55 2PY 0.02637 0.00254 -0.04232 0.11705 -0.18252 56 2PZ -0.20249 0.07237 -0.07810 -0.03521 -0.01124 57 3S 1.12876 1.06633 -0.11147 -0.28295 -0.04830 58 3PX -0.43679 0.27737 0.14915 -0.36244 -0.52059 59 3PY 0.24887 0.75516 0.55052 -0.07193 -0.06893 60 3PZ 1.05677 -0.51651 -0.02342 0.31450 -0.21319 61 4XX -0.02099 -0.12459 -0.04519 -0.05027 0.06833 62 4YY -0.00366 0.05939 0.05668 0.02799 -0.07857 63 4ZZ 0.01158 0.00330 -0.00445 0.02964 -0.03246 64 4XY 0.02421 0.03175 0.01842 -0.01757 0.05648 65 4XZ 0.02006 0.03360 0.00116 -0.02943 0.08736 66 4YZ 0.01697 -0.03214 0.01529 -0.01585 0.04252 67 8 H 1S 0.01515 0.31480 0.13619 0.17058 -0.07245 68 2S -0.16716 -0.17746 0.11838 -0.15871 0.03779 69 9 C 1S 0.00386 -0.00175 -0.00085 -0.01469 0.03210 70 2S 0.04035 0.15388 -0.02925 -0.26186 0.40924 71 2PX 0.06131 0.10799 0.00016 -0.15165 0.19197 72 2PY 0.06643 0.00479 0.01547 -0.06558 -0.02250 73 2PZ 0.06088 -0.18444 0.06371 -0.13094 0.02810 74 3S -0.17313 -0.92065 0.44831 0.99657 -1.60881 75 3PX -0.09339 0.28093 -0.10484 0.26473 -1.05974 76 3PY -0.60615 -0.04085 -0.34190 0.34761 0.13494 77 3PZ -0.15048 0.13476 -0.14046 0.43897 -0.35742 78 4XX 0.00796 0.04074 0.01071 0.02910 0.10064 79 4YY 0.00747 0.03138 0.00325 -0.01425 0.00977 80 4ZZ -0.00211 -0.06204 -0.00614 -0.05742 -0.05454 81 4XY -0.00834 0.03765 -0.01058 -0.06931 -0.00804 82 4XZ 0.00884 -0.03751 0.00174 0.00145 0.02384 83 4YZ -0.00283 -0.10571 0.01315 -0.05418 0.00858 84 10 C 1S -0.00385 -0.00175 0.00084 -0.01471 -0.03237 85 2S -0.04058 0.15362 0.02939 -0.26183 -0.41354 86 2PX -0.06145 0.10796 0.00026 -0.15181 -0.19286 87 2PY 0.06642 -0.00468 0.01546 0.06552 -0.02196 88 2PZ -0.06113 -0.18411 -0.06402 -0.13107 -0.02571 89 3S 0.17308 -0.91808 -0.45032 0.99816 1.63311 90 3PX 0.09400 0.28027 0.10543 0.26493 1.05342 91 3PY -0.60578 0.04200 -0.34163 -0.34602 0.12973 92 3PZ 0.15136 0.13467 0.14070 0.44087 0.35683 93 4XX -0.00794 0.04079 -0.01062 0.02893 -0.10114 94 4YY -0.00753 0.03140 -0.00323 -0.01413 -0.01031 95 4ZZ 0.00211 -0.06207 0.00600 -0.05736 0.05497 96 4XY -0.00826 -0.03763 -0.01069 0.06941 -0.00780 97 4XZ -0.00878 -0.03752 -0.00192 0.00141 -0.02504 98 4YZ -0.00280 0.10557 0.01343 0.05413 0.00759 99 11 H 1S 0.01364 -0.11912 -0.02165 -0.02298 -0.03483 100 2S 0.07317 0.36492 -0.03160 0.04896 0.31905 101 12 H 1S -0.04216 -0.14621 -0.02409 -0.11319 -0.35620 102 2S -0.23083 0.06418 -0.08167 -0.41837 -0.50272 103 13 H 1S -0.01334 -0.11889 0.02136 -0.02259 0.03373 104 2S -0.07290 0.36428 0.03212 0.04957 -0.32562 105 14 H 1S 0.04229 -0.14631 0.02368 -0.11301 0.35587 106 2S 0.23041 0.06396 0.08205 -0.41833 0.50264 107 15 C 1S 0.00000 -0.01185 -0.00005 0.01935 -0.00057 108 2S -0.00010 -0.32673 -0.00102 0.36374 -0.01009 109 2PX 0.00014 0.31178 0.00068 -0.09808 0.00121 110 2PY 0.22574 0.00008 -0.04175 -0.00012 -0.05800 111 2PZ 0.00014 -0.09611 -0.00005 0.02535 0.00024 112 3S 0.00041 1.10289 0.00317 -0.47547 0.02607 113 3PX -0.00033 -0.41283 -0.00124 0.39830 -0.00109 114 3PY -0.96710 0.00031 -0.18367 0.00018 0.11359 115 3PZ -0.00058 0.19953 -0.00007 0.26272 0.00160 116 4XX -0.00003 -0.09003 -0.00018 0.16405 -0.00066 117 4YY 0.00002 0.00848 0.00002 0.00533 -0.00010 118 4ZZ 0.00002 0.01747 -0.00001 -0.04558 -0.00076 119 4XY 0.02862 0.00016 -0.14352 0.00008 0.01805 120 4XZ 0.00001 0.06471 0.00005 -0.15224 0.00067 121 4YZ -0.01162 0.00011 -0.07352 0.00002 0.05206 122 16 C 1S 0.00066 0.02245 0.00833 -0.01567 0.00614 123 2S 0.32251 0.13139 0.48022 -0.22821 -0.43274 124 2PX 0.09677 -0.08403 0.06479 -0.09959 -0.21995 125 2PY 0.09498 0.15232 -0.00832 -0.04352 -0.22049 126 2PZ -0.04286 0.13501 0.12280 -0.06119 0.05994 127 3S -2.43943 -0.04957 -1.65495 -0.16750 1.37042 128 3PX 0.65931 -0.01713 0.15833 0.50745 0.96031 129 3PY -1.47447 -0.29213 -0.71701 0.33664 1.04134 130 3PZ -0.75403 -0.29206 -0.81275 0.04701 -1.01028 131 4XX -0.00409 0.04336 0.07102 -0.02257 0.01139 132 4YY -0.01665 0.03626 -0.00009 -0.02637 -0.00648 133 4ZZ -0.03140 -0.05169 -0.03181 -0.02164 -0.02420 134 4XY 0.01088 0.03883 0.01572 -0.01113 -0.00963 135 4XZ 0.08339 0.03642 -0.00781 -0.00532 0.02216 136 4YZ -0.04203 0.01399 0.00011 0.10953 -0.06566 137 17 C 1S -0.00068 0.02249 -0.00828 -0.01567 -0.00627 138 2S -0.32251 0.13321 -0.47959 -0.22807 0.43848 139 2PX -0.09680 -0.08374 -0.06494 -0.09945 0.22174 140 2PY 0.09492 -0.15255 -0.00875 0.04324 -0.22152 141 2PZ 0.04290 0.13517 -0.12245 -0.06157 -0.05866 142 3S 2.43946 -0.05762 1.65461 -0.16927 -1.37430 143 3PX -0.65897 -0.01687 -0.15790 0.50664 -0.95336 144 3PY -1.47515 0.29641 -0.71645 -0.33477 1.04762 145 3PZ 0.75297 -0.29443 0.81127 0.04897 1.00708 146 4XX 0.00401 0.04355 -0.07104 -0.02264 -0.01246 147 4YY 0.01671 0.03624 0.00028 -0.02624 0.00787 148 4ZZ 0.03138 -0.05179 0.03165 -0.02174 0.02336 149 4XY 0.01081 -0.03894 0.01544 0.01107 -0.01115 150 4XZ -0.08331 0.03637 0.00795 -0.00523 -0.02250 151 4YZ -0.04212 -0.01395 0.00002 -0.10964 -0.06580 152 18 H 1S 0.00009 0.20109 0.00032 -0.20667 -0.00176 153 2S -0.00005 -0.66437 -0.00121 0.26704 -0.00602 154 19 H 1S -0.40471 0.09909 -0.23400 0.03062 -0.30464 155 2S -0.05389 -0.30797 -0.05742 -0.00596 -0.11489 156 20 H 1S 0.40469 0.09842 0.23402 0.03107 0.30061 157 2S 0.05368 -0.30852 0.05648 -0.00554 0.11386 158 21 H 1S -0.00002 0.13565 0.00008 0.03394 -0.00064 159 2S -0.00038 -0.54782 -0.00152 0.33243 -0.00689 160 22 O 1S 0.00022 0.00271 -0.00779 -0.01432 0.01541 161 2S -0.41906 0.11221 -0.05934 -0.29583 0.19507 162 2PX 0.16323 0.12152 0.26118 -0.05363 -0.08086 163 2PY -0.26619 0.00044 0.27682 -0.14966 0.15028 164 2PZ -0.21749 0.07292 0.29983 0.42947 -0.02092 165 3S 0.53302 -0.17371 -0.09880 0.85023 -0.93579 166 3PX -0.59068 -0.06569 -0.52082 0.16844 -0.08664 167 3PY 0.55035 -0.06686 -0.38524 0.21719 -0.23017 168 3PZ 0.48042 -0.06463 -0.37584 -0.82432 0.08118 169 4XX -0.15604 0.04685 0.06775 -0.16028 0.04178 170 4YY -0.08217 -0.01576 -0.08971 0.00288 0.06770 171 4ZZ -0.15190 0.06555 -0.04701 -0.10309 0.08423 172 4XY -0.02780 0.02871 0.02382 -0.05213 -0.01228 173 4XZ 0.04899 -0.02553 0.10537 0.01888 0.01201 174 4YZ -0.00028 0.01048 -0.00831 -0.05562 -0.03199 175 23 O 1S -0.00022 0.00269 0.00781 -0.01434 -0.01532 176 2S 0.41913 0.11206 0.05983 -0.29610 -0.19396 177 2PX -0.16320 0.12251 -0.26110 -0.05347 0.08134 178 2PY -0.26642 -0.00113 0.27672 0.14966 0.14591 179 2PZ 0.21749 0.07377 -0.29905 0.42949 0.02699 180 3S -0.53309 -0.17408 0.09789 0.85175 0.93060 181 3PX 0.59073 -0.06767 0.52135 0.16854 0.08962 182 3PY 0.55095 0.06759 -0.38480 -0.21710 -0.22397 183 3PZ -0.48023 -0.06552 0.37484 -0.82429 -0.09278 184 4XX 0.15611 0.04704 -0.06748 -0.16040 -0.04034 185 4YY 0.08215 -0.01598 0.08963 0.00279 -0.06937 186 4ZZ 0.15193 0.06538 0.04728 -0.10314 -0.08261 187 4XY -0.02777 -0.02873 0.02371 0.05209 -0.01217 188 4XZ -0.04901 -0.02527 -0.10541 0.01881 -0.01203 189 4YZ -0.00033 -0.01055 -0.00830 0.05564 -0.03107 111 112 113 114 115 V V V V V Eigenvalues -- 1.14720 1.19659 1.22469 1.23178 1.24549 1 1 C 1S -0.02614 0.01118 -0.01783 0.00833 -0.01583 2 2S -0.71379 0.35370 -0.09741 -0.23826 -0.28722 3 2PX 0.03681 -0.02373 0.04189 0.19682 0.09435 4 2PY 0.01344 -0.08396 -0.36464 -0.08718 -0.05833 5 2PZ 0.01870 0.12994 0.05242 0.00378 -0.00240 6 3S 2.62801 -1.37190 1.53999 0.83861 0.33099 7 3PX 0.14202 0.51970 -0.50389 -0.37068 -0.84927 8 3PY -0.53487 0.61584 1.79552 0.21503 0.43455 9 3PZ 0.01927 -1.01734 -0.33950 0.47965 0.46152 10 4XX -0.06153 0.07291 0.06577 0.07456 0.01639 11 4YY -0.02829 -0.00258 -0.12968 -0.07884 -0.01311 12 4ZZ 0.01740 -0.04524 0.02155 0.01904 -0.05524 13 4XY 0.08075 0.07734 0.03605 0.03459 0.02263 14 4XZ 0.02021 -0.05367 -0.08045 0.02140 -0.05945 15 4YZ 0.01629 0.00480 -0.06049 0.02436 -0.01892 16 2 H 1S 0.00086 -0.03045 -0.55102 -0.03688 -0.12634 17 2S -0.17471 -0.03071 -0.83516 -0.19174 -0.32289 18 3 C 1S 0.02396 -0.01641 0.01834 0.01676 0.00540 19 2S 0.61312 -0.57169 0.52026 0.31019 -0.04799 20 2PX -0.00090 0.09439 0.08324 -0.03947 0.08587 21 2PY -0.02394 -0.04829 -0.08007 0.04724 -0.00276 22 2PZ -0.10719 0.06778 -0.12579 -0.01124 -0.04271 23 3S -1.49714 2.02764 -0.48977 -1.19682 -0.35718 24 3PX -0.22797 0.07759 -0.07477 0.15627 -0.11520 25 3PY -0.01478 0.43485 -0.44532 -0.49960 -0.22937 26 3PZ 0.81838 -0.66608 0.71165 0.13002 0.27366 27 4XX -0.06455 -0.00268 -0.05671 -0.03973 -0.01697 28 4YY 0.09263 -0.08669 0.01249 0.03466 0.01686 29 4ZZ 0.05238 0.04613 0.09581 0.04196 0.01189 30 4XY 0.06131 0.01214 -0.00897 0.01823 -0.18911 31 4XZ 0.01302 0.09166 -0.00407 0.05849 -0.01996 32 4YZ 0.06811 -0.04537 -0.03186 0.05681 -0.04057 33 4 H 1S -0.07102 0.02335 0.00057 0.14326 0.03146 34 2S -0.10464 -0.13431 -0.07088 0.23486 -0.19884 35 5 C 1S 0.02384 -0.01643 -0.01835 0.01679 0.00549 36 2S 0.61297 -0.57204 -0.52151 0.31113 -0.04583 37 2PX -0.00148 0.09454 -0.08236 -0.03952 0.08579 38 2PY 0.02370 0.04848 -0.07966 -0.04725 0.00306 39 2PZ -0.10713 0.06752 0.12555 -0.01131 -0.04296 40 3S -1.49317 2.03323 0.49310 -1.20112 -0.35772 41 3PX -0.21376 0.07862 0.07372 0.15604 -0.11242 42 3PY 0.02151 -0.43121 -0.44678 0.49870 0.23150 43 3PZ 0.79501 -0.66669 -0.71078 0.13101 0.27184 44 4XX -0.06370 -0.00275 0.05668 -0.03972 -0.01731 45 4YY 0.09267 -0.08669 -0.01250 0.03469 0.01693 46 4ZZ 0.05165 0.04620 -0.09575 0.04200 0.01244 47 4XY -0.06059 -0.01210 -0.00846 -0.01825 0.18920 48 4XZ 0.01190 0.09154 0.00427 0.05844 -0.02001 49 4YZ -0.06901 0.04540 -0.03164 -0.05684 0.04058 50 6 H 1S -0.06236 0.02377 -0.00086 0.14339 0.03257 51 2S -0.09686 -0.13427 0.06881 0.23489 -0.19739 52 7 C 1S -0.02610 0.01115 0.01780 0.00832 -0.01585 53 2S -0.72374 0.35358 0.09659 -0.23841 -0.28706 54 2PX 0.03903 -0.02360 -0.04137 0.19671 0.09459 55 2PY -0.01762 0.08466 -0.36425 0.08712 0.05958 56 2PZ 0.01812 0.12986 -0.05224 0.00370 -0.00233 57 3S 2.62765 -1.37116 -1.54061 0.84046 0.33211 58 3PX 0.13021 0.51829 0.50116 -0.37100 -0.85138 59 3PY 0.53404 -0.62066 1.79444 -0.21416 -0.44326 60 3PZ 0.01531 -1.01799 0.33921 0.48005 0.45941 61 4XX -0.06006 0.07319 -0.06554 0.07456 0.01683 62 4YY -0.02997 -0.00296 0.12966 -0.07884 -0.01359 63 4ZZ 0.01664 -0.04522 -0.02188 0.01906 -0.05534 64 4XY -0.07955 -0.07713 0.03584 -0.03458 -0.02273 65 4XZ 0.02211 -0.05368 0.08028 0.02145 -0.05978 66 4YZ -0.01530 -0.00467 -0.06028 -0.02438 0.01925 67 8 H 1S -0.00070 -0.03178 0.55100 -0.03686 -0.12857 68 2S -0.17391 -0.03264 0.83446 -0.19150 -0.32624 69 9 C 1S 0.01455 0.02233 -0.00610 0.01875 -0.04900 70 2S 0.21490 0.30235 -0.01223 0.37002 -0.96913 71 2PX 0.03579 -0.03615 -0.14166 -0.17110 0.13060 72 2PY 0.02945 0.00856 -0.04943 -0.06109 0.07805 73 2PZ -0.12641 0.06878 -0.00242 -0.05186 0.01270 74 3S -1.20782 -0.93676 1.01767 -0.41252 2.19153 75 3PX 0.29074 -0.02778 0.52490 0.22504 -0.47549 76 3PY -0.30081 -0.39947 -1.11454 0.02437 0.22503 77 3PZ 0.05996 0.02443 0.52853 0.22063 0.13020 78 4XX 0.02257 -0.00002 -0.05978 -0.00515 -0.07369 79 4YY 0.02536 0.02752 0.02413 0.03875 -0.07960 80 4ZZ -0.01722 0.02658 0.03734 0.02612 -0.00728 81 4XY 0.01822 -0.07274 -0.06916 -0.03713 -0.04811 82 4XZ 0.05305 0.07048 -0.01239 0.03005 0.03749 83 4YZ -0.04163 0.06262 0.04170 0.04089 0.08901 84 10 C 1S 0.01385 0.02230 0.00595 0.01878 -0.04903 85 2S 0.20626 0.30208 0.00895 0.37051 -0.96921 86 2PX 0.03148 -0.03661 0.14171 -0.17108 0.12998 87 2PY -0.02992 -0.00848 -0.04945 0.06101 -0.07776 88 2PZ -0.12717 0.06890 0.00213 -0.05200 0.01297 89 3S -1.17341 -0.93265 -1.01103 -0.41463 2.19698 90 3PX 0.31376 -0.02698 -0.52442 0.22466 -0.47373 91 3PY 0.30322 0.40161 -1.11564 -0.02485 -0.22112 92 3PZ 0.06860 0.02528 -0.52683 0.22098 0.13158 93 4XX 0.02028 -0.00030 0.05938 -0.00522 -0.07399 94 4YY 0.02517 0.02759 -0.02443 0.03879 -0.07947 95 4ZZ -0.01594 0.02679 -0.03717 0.02618 -0.00707 96 4XY -0.01840 0.07289 -0.06893 0.03710 0.04845 97 4XZ 0.05251 0.07036 0.01268 0.03009 0.03741 98 4YZ 0.04182 -0.06258 0.04113 -0.04090 -0.08911 99 11 H 1S 0.06415 0.12838 0.17817 0.07087 -0.15094 100 2S 0.33561 0.18790 0.22467 0.28399 -0.35274 101 12 H 1S 0.02512 0.16113 0.06624 0.07874 -0.13030 102 2S -0.01690 0.14676 0.12903 -0.11393 -0.16129 103 13 H 1S 0.06498 0.12873 -0.17829 0.07108 -0.15042 104 2S 0.32890 0.18770 -0.22523 0.28432 -0.35236 105 14 H 1S 0.03287 0.16130 -0.06668 0.07854 -0.13006 106 2S -0.00569 0.14721 -0.13044 -0.11405 -0.16078 107 15 C 1S 0.05063 0.04541 0.00014 -0.00688 0.03629 108 2S 0.87601 0.75331 0.00246 -0.08830 0.59745 109 2PX -0.11695 0.34467 0.00040 -0.09724 -0.00360 110 2PY -0.00063 0.00001 0.00674 0.00003 0.00010 111 2PZ -0.02272 0.02049 -0.00018 -0.08706 -0.07392 112 3S -2.31960 -1.17778 -0.00545 -0.36516 -1.78658 113 3PX 0.08682 -0.64158 -0.00021 0.54300 0.05149 114 3PY 0.00105 0.00099 -0.26573 -0.00016 0.00051 115 3PZ -0.13256 -0.47377 0.00066 0.59902 0.40866 116 4XX 0.05533 -0.03910 0.00016 0.03674 0.01967 117 4YY -0.00190 0.12109 0.00013 0.04946 0.02428 118 4ZZ 0.07544 0.04280 0.00000 -0.15494 -0.00904 119 4XY 0.00014 0.00012 -0.05948 -0.00008 0.00009 120 4XZ -0.05652 0.00242 0.00000 0.19151 0.07759 121 4YZ 0.00044 0.00005 0.00239 0.00009 -0.00006 122 16 C 1S 0.00541 -0.01708 0.00148 -0.00500 0.02013 123 2S -0.23503 -0.28745 -0.11023 -0.48914 0.43015 124 2PX -0.05879 -0.12061 -0.08451 -0.21211 0.16342 125 2PY -0.05684 -0.03664 0.05670 0.07067 -0.09091 126 2PZ -0.07264 0.10690 -0.11436 -0.00866 0.00458 127 3S 0.18026 0.69045 -0.79771 1.20609 -0.74204 128 3PX -0.34118 -0.17913 0.64067 0.21585 -0.61417 129 3PY 0.32245 0.21149 -0.69797 -0.42950 0.38463 130 3PZ 0.19740 0.14069 0.15498 0.11854 0.20976 131 4XX 0.05327 -0.12063 -0.00883 0.04168 0.12068 132 4YY -0.05781 -0.04269 -0.01399 -0.06659 0.00153 133 4ZZ 0.03330 0.11841 -0.01396 0.02944 -0.04861 134 4XY -0.07116 0.15504 0.02541 0.04497 0.06106 135 4XZ 0.01707 0.03239 0.05198 0.03988 0.04156 136 4YZ -0.00764 0.04079 0.03447 -0.04273 0.08088 137 17 C 1S 0.00528 -0.01711 -0.00143 -0.00502 0.02018 138 2S -0.22555 -0.28791 0.11105 -0.48936 0.42998 139 2PX -0.05414 -0.12065 0.08452 -0.21205 0.16276 140 2PY 0.05197 0.03622 0.05718 -0.07080 0.09080 141 2PZ -0.07410 0.10662 0.11476 -0.00882 0.00437 142 3S 0.14913 0.68892 0.79544 1.20661 -0.74720 143 3PX -0.36134 -0.17796 -0.64253 0.21592 -0.60965 144 3PY -0.29942 -0.20976 -0.70105 0.42885 -0.38215 145 3PZ 0.21998 0.14109 -0.15465 0.11911 0.20835 146 4XX 0.05290 -0.12060 0.00910 0.04159 0.12075 147 4YY -0.05764 -0.04270 0.01379 -0.06664 0.00157 148 4ZZ 0.03383 0.11826 0.01410 0.02952 -0.04888 149 4XY 0.07096 -0.15518 0.02519 -0.04496 -0.06114 150 4XZ 0.01662 0.03256 -0.05181 0.03984 0.04173 151 4YZ 0.00607 -0.04103 0.03412 0.04261 -0.08093 152 18 H 1S 0.16671 0.22323 0.00044 -0.12543 0.12336 153 2S 0.51427 0.49383 0.00065 -0.09541 0.08420 154 19 H 1S 0.16399 0.25414 -0.01959 -0.01636 0.11057 155 2S 0.07134 -0.29608 -0.10810 -0.38364 0.47288 156 20 H 1S 0.17080 0.25402 0.02073 -0.01624 0.11028 157 2S 0.07369 -0.29660 0.10920 -0.38358 0.47196 158 21 H 1S 0.05303 0.12196 0.00071 0.16481 0.20629 159 2S 0.61141 -0.22005 0.00073 0.23967 0.34925 160 22 O 1S -0.00401 0.01613 0.00637 0.01209 -0.00476 161 2S -0.04371 0.24912 0.15136 0.18103 0.06183 162 2PX -0.02173 0.03473 0.11402 0.34400 0.23159 163 2PY -0.17890 -0.22611 -0.00482 0.16834 -0.01150 164 2PZ -0.28039 0.00814 -0.15095 0.08435 -0.01677 165 3S 0.20342 -0.51409 -0.36206 -0.54483 0.13885 166 3PX -0.14564 -0.12236 -0.29803 -0.84771 -0.51278 167 3PY 0.24654 0.40868 0.07926 -0.32534 -0.05898 168 3PZ 0.54111 0.14853 0.39935 -0.11857 0.15484 169 4XX -0.06414 0.12328 0.06966 0.09355 -0.03401 170 4YY 0.07786 0.05731 0.04519 -0.05486 -0.00737 171 4ZZ -0.07085 0.02859 0.00453 0.13567 0.05875 172 4XY 0.00362 0.05035 -0.00663 -0.04418 -0.01199 173 4XZ 0.00269 -0.04166 -0.02803 -0.01476 -0.04832 174 4YZ 0.04506 -0.06540 0.05937 -0.07829 0.00495 175 23 O 1S -0.00431 0.01612 -0.00639 0.01211 -0.00472 176 2S -0.04735 0.24903 -0.15090 0.18144 0.06264 177 2PX -0.02035 0.03531 -0.11266 0.34410 0.23198 178 2PY 0.18261 0.22608 -0.00409 -0.16820 0.01140 179 2PZ -0.28033 0.00788 0.15148 0.08401 -0.01773 180 3S 0.22222 -0.51347 0.36306 -0.54574 0.13580 181 3PX -0.14317 -0.12374 0.29529 -0.84802 -0.51455 182 3PY -0.25255 -0.40883 0.07848 0.32502 0.05869 183 3PZ 0.53997 0.14944 -0.39960 -0.11783 0.15734 184 4XX -0.06497 0.12343 -0.06972 0.09360 -0.03368 185 4YY 0.07668 0.05716 -0.04503 -0.05479 -0.00718 186 4ZZ -0.07249 0.02847 -0.00445 0.13591 0.05890 187 4XY -0.00393 -0.05019 -0.00653 0.04425 0.01206 188 4XZ 0.00229 -0.04172 0.02773 -0.01486 -0.04833 189 4YZ -0.04566 0.06524 0.05953 0.07805 -0.00525 116 117 118 119 120 V V V V V Eigenvalues -- 1.29745 1.34490 1.37463 1.43125 1.44015 1 1 C 1S 0.00894 0.00540 0.00483 -0.00935 0.00506 2 2S -0.12399 0.07105 0.27567 -0.05951 -0.19673 3 2PX 0.08675 -0.03751 -0.02112 0.02382 0.11932 4 2PY 0.07795 -0.02741 -0.10086 -0.05239 0.00614 5 2PZ -0.06805 -0.02242 0.06260 -0.02042 0.06533 6 3S -0.40890 -0.02515 -1.29462 0.11653 1.07034 7 3PX -0.11613 0.01346 0.06876 -0.47106 -0.23244 8 3PY 0.43966 -0.27456 1.11933 0.62347 -0.46437 9 3PZ 0.32206 0.26424 -1.04468 0.50372 0.14427 10 4XX -0.00023 -0.06401 0.07048 -0.22682 0.09290 11 4YY 0.00809 0.02816 -0.02982 0.00473 0.00437 12 4ZZ -0.00524 0.00095 -0.06190 0.19484 -0.06515 13 4XY 0.10480 0.11344 0.05108 -0.04253 0.09955 14 4XZ 0.00054 -0.09616 -0.09697 0.01278 -0.02405 15 4YZ 0.01786 -0.00580 -0.03439 0.08456 -0.00502 16 2 H 1S -0.08988 0.16002 -0.15979 -0.17162 0.03592 17 2S -0.10943 0.03482 -0.21975 -0.27554 0.02872 18 3 C 1S 0.03282 0.01445 -0.01000 0.00451 0.02444 19 2S 0.61745 0.43111 -0.22963 -0.04497 0.45464 20 2PX -0.19081 -0.05311 0.01445 -0.06915 0.07315 21 2PY 0.02109 -0.07175 -0.06243 0.07617 0.02344 22 2PZ 0.07656 -0.09548 0.02902 0.01770 -0.04656 23 3S -1.77098 -0.66079 1.95625 -0.55169 -2.27808 24 3PX 1.28872 -0.02725 0.49752 0.21365 -0.31934 25 3PY -0.23682 0.15523 0.09007 -0.60549 0.69821 26 3PZ -1.43571 0.41656 -0.99847 -0.12942 0.93661 27 4XX -0.04721 -0.17847 -0.06853 0.02019 -0.06743 28 4YY 0.01089 0.06603 -0.00663 0.03011 0.00340 29 4ZZ 0.11341 0.09998 0.06334 -0.08047 0.09318 30 4XY 0.00335 0.00453 -0.01834 0.08004 -0.00855 31 4XZ -0.02613 0.05213 0.03986 -0.14401 0.08156 32 4YZ 0.08354 -0.01892 -0.01012 0.02478 0.01497 33 4 H 1S 0.55998 -0.03832 0.06741 0.16680 -0.07200 34 2S 0.92291 -0.05360 0.09086 0.19418 -0.19221 35 5 C 1S -0.03277 0.01433 0.01000 0.00440 -0.02445 36 2S -0.61654 0.42900 0.22987 -0.04703 -0.45454 37 2PX 0.19106 -0.05336 -0.01442 -0.06951 -0.07288 38 2PY 0.02118 0.07178 -0.06231 -0.07617 0.02360 39 2PZ -0.07680 -0.09532 -0.02912 0.01789 0.04662 40 3S 1.76872 -0.65100 -1.95616 -0.54265 2.27923 41 3PX -1.28932 -0.02572 -0.49794 0.21518 0.31846 42 3PY -0.23701 -0.15273 0.08892 0.60899 0.69658 43 3PZ 1.43690 0.41206 0.99899 -0.13298 -0.93570 44 4XX 0.04716 -0.17833 0.06856 0.02061 0.06742 45 4YY -0.01078 0.06601 0.00666 0.03009 -0.00350 46 4ZZ -0.11331 0.09971 -0.06340 -0.08099 -0.09290 47 4XY 0.00340 -0.00457 -0.01842 -0.08000 -0.00816 48 4XZ 0.02612 0.05193 -0.03987 -0.14441 -0.08092 49 4YZ 0.08356 0.01891 -0.01013 -0.02476 0.01492 50 6 H 1S -0.55998 -0.03797 -0.06771 0.16716 0.07130 51 2S -0.92323 -0.05273 -0.09117 0.19505 0.19161 52 7 C 1S -0.00899 0.00547 -0.00481 -0.00935 -0.00506 53 2S 0.12281 0.07238 -0.27529 -0.05866 0.19620 54 2PX -0.08654 -0.03766 0.02101 0.02333 -0.11921 55 2PY 0.07801 0.02722 -0.10108 0.05209 0.00580 56 2PZ 0.06811 -0.02288 -0.06264 -0.02074 -0.06515 57 3S 0.41243 -0.03261 1.29346 0.11022 -1.06893 58 3PX 0.11542 0.01378 -0.06927 -0.47158 0.23388 59 3PY 0.43924 0.27342 1.12050 -0.62443 -0.46143 60 3PZ -0.32181 0.26446 1.04488 0.50434 -0.14595 61 4XX 0.00034 -0.06394 -0.07044 -0.22729 -0.09208 62 4YY -0.00828 0.02823 0.02988 0.00485 -0.00431 63 4ZZ 0.00520 0.00094 0.06181 0.19507 0.06440 64 4XY 0.10477 -0.11302 0.05117 0.04302 0.09939 65 4XZ -0.00044 -0.09603 0.09700 0.01289 0.02410 66 4YZ 0.01803 0.00572 -0.03422 -0.08460 -0.00482 67 8 H 1S 0.08952 0.16032 0.16012 -0.17144 -0.03543 68 2S 0.10867 0.03549 0.22070 -0.27503 -0.02771 69 9 C 1S 0.00558 -0.01505 -0.00209 -0.01923 -0.00101 70 2S 0.20194 -0.34600 -0.06998 -0.27210 -0.01117 71 2PX 0.04346 0.02094 -0.08273 0.11860 -0.04915 72 2PY 0.02649 0.01451 0.00239 0.05474 -0.03070 73 2PZ 0.15772 -0.07932 0.01267 0.10851 -0.07577 74 3S -0.22332 0.62526 0.75168 0.90511 -0.14604 75 3PX -0.66095 -0.02839 0.46752 -0.48822 0.40120 76 3PY 0.03004 0.11368 -0.72853 0.07885 0.10889 77 3PZ -0.65807 0.18205 0.29924 -0.13097 0.32051 78 4XX 0.07863 0.01985 -0.03939 0.19898 -0.07278 79 4YY 0.01513 -0.01404 0.01417 -0.03555 0.00865 80 4ZZ -0.06172 -0.04575 0.03976 -0.18437 0.05412 81 4XY -0.00900 -0.09324 -0.05527 -0.10479 0.00658 82 4XZ 0.04588 0.07853 -0.01904 0.02125 0.01054 83 4YZ 0.01445 -0.00004 0.02104 -0.20747 0.04465 84 10 C 1S -0.00563 -0.01499 0.00206 -0.01933 0.00109 85 2S -0.20303 -0.34539 0.06952 -0.27349 0.01244 86 2PX -0.04318 0.02098 0.08278 0.11881 0.04874 87 2PY 0.02625 -0.01462 0.00242 -0.05472 -0.03041 88 2PZ -0.15792 -0.07917 -0.01273 0.10879 0.07535 89 3S 0.22455 0.62420 -0.75077 0.91076 0.14212 90 3PX 0.66042 -0.02998 -0.46686 -0.49023 -0.39905 91 3PY 0.03095 -0.11516 -0.72923 -0.07958 0.10878 92 3PZ 0.65869 0.18164 -0.29899 -0.13189 -0.32027 93 4XX -0.07878 0.01986 0.03925 0.19909 0.07209 94 4YY -0.01521 -0.01398 -0.01428 -0.03544 -0.00857 95 4ZZ 0.06177 -0.04567 -0.03956 -0.18470 -0.05338 96 4XY -0.00913 0.09320 -0.05541 0.10484 0.00602 97 4XZ -0.04584 0.07839 0.01902 0.02117 -0.01066 98 4YZ 0.01424 0.00021 0.02075 0.20774 0.04392 99 11 H 1S -0.12180 -0.05112 0.10310 -0.11333 0.07998 100 2S -0.08705 0.03331 -0.01503 -0.17730 0.06808 101 12 H 1S -0.16706 -0.05993 0.08226 -0.06640 0.06515 102 2S -0.31912 -0.18731 0.10495 0.15636 0.17258 103 13 H 1S 0.12170 -0.05119 -0.10316 -0.11402 -0.07963 104 2S 0.08715 0.03299 0.01487 -0.17828 -0.06737 105 14 H 1S 0.16693 -0.06029 -0.08249 -0.06625 -0.06498 106 2S 0.31892 -0.18773 -0.10517 0.15627 -0.17313 107 15 C 1S 0.00005 -0.03041 -0.00002 0.00969 -0.00004 108 2S 0.00076 -0.60761 -0.00024 0.11380 -0.00038 109 2PX -0.00001 -0.04906 -0.00007 0.02161 -0.00009 110 2PY -0.05363 0.00003 0.22293 0.00015 0.04009 111 2PZ -0.00003 0.00512 0.00010 -0.02161 0.00006 112 3S -0.00246 1.60402 0.00078 -0.31346 0.00100 113 3PX -0.00029 -0.01426 -0.00001 -0.03719 0.00032 114 3PY 0.11096 0.00039 1.23009 0.00037 0.12005 115 3PZ 0.00020 -0.43557 0.00052 0.08753 0.00007 116 4XX 0.00003 -0.12478 0.00003 0.05230 -0.00014 117 4YY -0.00007 0.11806 0.00009 0.03366 -0.00032 118 4ZZ 0.00008 -0.02303 -0.00012 -0.07300 0.00041 119 4XY -0.00422 -0.00007 0.09873 0.00064 0.34778 120 4XZ -0.00001 0.13121 0.00000 0.07218 -0.00011 121 4YZ 0.02854 0.00009 -0.18280 0.00073 0.38331 122 16 C 1S 0.02442 -0.01315 0.02071 0.00133 -0.00452 123 2S 0.53189 -0.25744 0.05691 0.07895 0.11256 124 2PX -0.01757 -0.01792 -0.03069 0.09182 0.08507 125 2PY -0.04254 0.01981 -0.00387 -0.03834 0.03181 126 2PZ 0.18546 -0.11025 -0.02820 -0.06033 0.05886 127 3S -2.23993 0.31740 -0.82195 -0.05438 -0.20200 128 3PX 0.77683 -0.05203 -0.55796 -0.35330 -0.33554 129 3PY -0.96071 -0.04457 -1.80891 0.12990 -0.67493 130 3PZ -1.10261 0.16018 0.26218 0.23166 -0.47839 131 4XX 0.08790 -0.08405 0.16999 -0.22141 -0.11214 132 4YY -0.00852 0.01397 -0.01960 0.00077 -0.00494 133 4ZZ -0.07304 0.00555 -0.08914 0.22723 0.10855 134 4XY 0.00458 0.25611 0.02009 0.01865 0.04072 135 4XZ -0.03728 0.10687 -0.00160 -0.03237 -0.06775 136 4YZ -0.00443 0.11259 -0.02284 -0.05856 -0.06928 137 17 C 1S -0.02440 -0.01315 -0.02070 0.00131 0.00456 138 2S -0.53175 -0.25791 -0.05667 0.07788 -0.11248 139 2PX 0.01783 -0.01795 0.03068 0.09141 -0.08555 140 2PY -0.04223 -0.01971 -0.00386 0.03849 0.03151 141 2PZ -0.18578 -0.11036 0.02825 -0.06052 -0.05850 142 3S 2.24009 0.31997 0.82141 -0.05034 0.20141 143 3PX -0.77827 -0.05351 0.55876 -0.35207 0.33773 144 3PY -0.96209 0.04255 -1.80865 -0.13434 -0.67435 145 3PZ 1.10298 0.16118 -0.26386 0.23360 0.47625 146 4XX -0.08758 -0.08385 -0.17009 -0.22095 0.11303 147 4YY 0.00843 0.01407 0.01963 0.00072 0.00510 148 4ZZ 0.07299 0.00529 0.08920 0.22683 -0.10958 149 4XY 0.00469 -0.25623 0.02014 -0.01848 0.04113 150 4XZ 0.03738 0.10679 0.00152 -0.03208 0.06778 151 4YZ -0.00439 -0.11255 -0.02273 0.05815 -0.06932 152 18 H 1S 0.00026 -0.09053 -0.00008 0.00813 -0.00010 153 2S 0.00019 -0.04253 -0.00018 0.09253 -0.00036 154 19 H 1S -0.19581 0.02753 -0.12712 0.05021 -0.14108 155 2S -0.28906 -0.00227 -0.21866 0.16000 -0.31726 156 20 H 1S 0.19591 0.02777 0.12698 0.05067 0.14083 157 2S 0.28987 -0.00166 0.21863 0.16119 0.31627 158 21 H 1S 0.00016 -0.22295 -0.00007 0.02635 -0.00004 159 2S 0.00034 -0.26018 -0.00005 -0.01615 0.00010 160 22 O 1S 0.01063 0.02161 0.00672 0.00883 -0.00823 161 2S 0.04473 0.12608 0.02790 0.12507 -0.15004 162 2PX -0.12138 -0.20716 -0.36746 0.06663 0.01109 163 2PY 0.06208 0.05937 -0.17815 -0.00936 0.03232 164 2PZ -0.14393 -0.10065 0.31199 -0.02675 0.14446 165 3S -0.79650 -0.81080 -0.06019 -0.37166 0.36386 166 3PX -0.05000 0.43772 1.20325 -0.22375 0.03867 167 3PY 0.01552 0.09432 0.65601 0.04562 0.00770 168 3PZ 0.24688 0.11743 -0.99103 0.01351 -0.42800 169 4XX 0.04131 0.08617 0.03475 0.21214 -0.28994 170 4YY -0.01028 -0.11490 0.11873 -0.02366 -0.03031 171 4ZZ 0.03170 0.19950 -0.11207 -0.06776 0.20045 172 4XY 0.04239 0.12344 0.05224 -0.04074 -0.14847 173 4XZ 0.08898 0.00083 0.05596 0.07703 -0.00849 174 4YZ -0.00075 -0.02605 -0.08062 -0.13252 -0.13394 175 23 O 1S -0.01063 0.02157 -0.00672 0.00884 0.00816 176 2S -0.04440 0.12549 -0.02808 0.12542 0.14934 177 2PX 0.12178 -0.20705 0.36734 0.06668 -0.01127 178 2PY 0.06202 -0.05942 -0.17786 0.00941 0.03237 179 2PZ 0.14347 -0.10062 -0.31199 -0.02731 -0.14422 180 3S 0.79601 -0.80874 0.06049 -0.37216 -0.36143 181 3PX 0.04860 0.43775 -1.20301 -0.22407 -0.03772 182 3PY 0.01587 -0.09380 0.65492 -0.04518 0.00778 183 3PZ -0.24547 0.11711 0.99114 0.01514 0.42754 184 4XX -0.04135 0.08614 -0.03479 0.21319 0.28908 185 4YY 0.01055 -0.11518 -0.11858 -0.02385 0.03059 186 4ZZ -0.03173 0.19932 0.11181 -0.06837 -0.20057 187 4XY 0.04248 -0.12327 0.05239 0.04029 -0.14845 188 4XZ -0.08902 0.00082 -0.05579 0.07707 0.00813 189 4YZ -0.00090 0.02586 -0.08083 0.13212 -0.13431 121 122 123 124 125 V V V V V Eigenvalues -- 1.46357 1.47634 1.48044 1.54389 1.58077 1 1 C 1S -0.03862 -0.00378 -0.02064 -0.00744 -0.01577 2 2S -0.42765 0.22075 -0.20161 0.08555 -0.40579 3 2PX 0.03747 -0.02682 0.02505 0.02077 0.17059 4 2PY -0.05877 -0.12218 0.08693 -0.01791 0.01027 5 2PZ 0.04862 -0.19227 0.06516 -0.00168 -0.00521 6 3S 1.68556 -1.92101 0.67020 -0.30959 0.20219 7 3PX 0.19157 -0.58838 0.36148 -0.63014 -0.07977 8 3PY 0.37615 1.94931 -0.46905 0.47262 0.35495 9 3PZ -0.14280 0.27028 -0.46894 0.46822 -0.20961 10 4XX -0.09057 -0.04663 0.02003 -0.04902 0.12724 11 4YY 0.00803 -0.10908 0.11079 0.05332 -0.04541 12 4ZZ 0.04578 0.09390 -0.15667 -0.00739 -0.05313 13 4XY 0.09496 -0.23699 0.17926 0.10025 0.07713 14 4XZ -0.10414 0.00845 -0.13533 -0.01123 0.02441 15 4YZ 0.16455 -0.01370 0.04193 0.02855 0.10255 16 2 H 1S -0.22746 -0.27648 -0.03838 -0.14371 -0.03888 17 2S -0.32101 -0.51807 0.14878 -0.12450 -0.21239 18 3 C 1S -0.00179 -0.03945 -0.00285 0.00011 -0.01757 19 2S -0.19448 -0.59496 0.04502 -0.17701 -0.53590 20 2PX -0.10300 -0.12005 0.03166 0.05541 0.06339 21 2PY 0.10831 -0.04939 -0.03943 0.07636 0.01518 22 2PZ 0.12220 0.04235 0.01811 0.20746 0.08593 23 3S -0.34344 4.11297 0.25359 -0.31141 2.03204 24 3PX 0.12548 1.09213 -0.22302 0.16438 0.40158 25 3PY -0.56199 -2.30197 0.43205 -0.51365 -1.01479 26 3PZ -0.31016 -1.88531 0.22039 -0.31730 -1.08689 27 4XX 0.03137 0.09412 -0.20173 -0.12374 0.09097 28 4YY -0.01345 0.01562 0.03570 -0.06574 0.00584 29 4ZZ -0.01661 -0.13083 0.16479 0.22269 -0.04766 30 4XY -0.26342 -0.02663 -0.18715 0.33328 -0.03746 31 4XZ 0.01993 -0.14694 0.16930 0.10008 0.10114 32 4YZ -0.05000 -0.02610 -0.00494 0.27962 0.01783 33 4 H 1S 0.10330 0.33205 -0.19992 0.04199 0.22016 34 2S 0.29977 0.70316 -0.16806 0.27127 0.33536 35 5 C 1S -0.00204 0.03942 -0.00307 0.00012 0.01757 36 2S -0.19863 0.59429 0.04145 -0.17723 0.53575 37 2PX -0.10357 0.11965 0.03114 0.05552 -0.06319 38 2PY -0.10824 -0.04952 0.03966 -0.07657 0.01522 39 2PZ 0.12248 -0.04190 0.01841 0.20762 -0.08598 40 3S -0.31935 -4.11241 0.27783 -0.31152 -2.03084 41 3PX 0.13103 -1.09274 -0.21662 0.16499 -0.40171 42 3PY 0.57560 -2.30250 -0.41881 0.51299 -1.01537 43 3PZ -0.32019 1.88438 0.20914 -0.31849 1.08616 44 4XX 0.03193 -0.09520 -0.20137 -0.12384 -0.09101 45 4YY -0.01332 -0.01540 0.03585 -0.06576 -0.00589 46 4ZZ -0.01741 0.13157 0.16422 0.22288 0.04777 47 4XY 0.26358 -0.02391 0.18729 -0.33316 -0.03734 48 4XZ 0.01924 0.14779 0.16864 0.10033 -0.10086 49 4YZ 0.05011 -0.02539 0.00507 -0.27982 0.01790 50 6 H 1S 0.10497 -0.33254 -0.19796 0.04220 -0.22009 51 2S 0.30347 -0.70292 -0.16399 0.27159 -0.33545 52 7 C 1S -0.03861 0.00348 -0.02067 -0.00742 0.01582 53 2S -0.42643 -0.22365 -0.20070 0.08545 0.40651 54 2PX 0.03747 0.02695 0.02514 0.02087 -0.17057 55 2PY 0.05904 -0.12209 -0.08623 0.01763 0.01036 56 2PZ 0.04758 0.19271 0.06416 -0.00156 0.00513 57 3S 1.67340 1.93283 0.65971 -0.31186 -0.20422 58 3PX 0.18783 0.59185 0.35780 -0.63035 0.08016 59 3PY -0.38485 1.94932 0.45772 -0.47222 0.35415 60 3PZ -0.13997 -0.27337 -0.46787 0.46779 0.20933 61 4XX -0.09089 0.04618 0.02004 -0.04860 -0.12720 62 4YY 0.00778 0.10964 0.11022 0.05344 0.04547 63 4ZZ 0.04610 -0.09448 -0.15641 -0.00790 0.05312 64 4XY -0.09362 -0.23848 -0.17808 -0.10062 0.07656 65 4XZ -0.10405 -0.01009 -0.13537 -0.01144 -0.02463 66 4YZ -0.16471 -0.01474 -0.04193 -0.02848 0.10233 67 8 H 1S -0.22841 0.27529 -0.04001 -0.14338 0.03899 68 2S -0.32302 0.51689 0.14557 -0.12411 0.21245 69 9 C 1S 0.04097 -0.01469 0.01349 -0.01626 0.02505 70 2S 0.58616 -0.20192 -0.01285 -0.23588 0.30193 71 2PX -0.03144 -0.00591 0.10825 -0.05303 0.07016 72 2PY -0.06280 -0.01585 0.03216 0.05042 0.01594 73 2PZ 0.03409 0.11448 -0.08762 0.05850 0.07857 74 3S -1.52408 1.92409 -0.76349 1.02356 -1.03931 75 3PX 0.20474 -0.70671 0.14045 -0.27616 -0.42270 76 3PY -0.33548 -0.20440 -0.26426 0.17719 0.06110 77 3PZ -0.27846 -0.17996 -0.00111 0.05879 -0.54288 78 4XX 0.17115 0.06979 -0.00022 -0.00366 0.05967 79 4YY 0.04046 -0.00886 0.00897 0.03957 0.00341 80 4ZZ -0.16522 -0.06338 0.01052 -0.04925 -0.04457 81 4XY -0.10150 -0.03819 0.08800 -0.17348 0.00067 82 4XZ -0.02998 -0.07622 -0.01315 0.10937 0.03416 83 4YZ -0.20392 -0.04497 -0.00539 -0.00429 0.00776 84 10 C 1S 0.04088 0.01498 0.01342 -0.01635 -0.02505 85 2S 0.58474 0.20453 -0.01378 -0.23690 -0.30203 86 2PX -0.03127 0.00657 0.10814 -0.05296 -0.07026 87 2PY 0.06280 -0.01578 -0.03203 -0.05041 0.01579 88 2PZ 0.03468 -0.11475 -0.08710 0.05840 -0.07871 89 3S -1.51322 -1.93623 -0.75314 1.02701 1.03946 90 3PX 0.19925 0.70814 0.13691 -0.27647 0.42239 91 3PY 0.33517 -0.20028 0.26576 -0.17675 0.06177 92 3PZ -0.27958 0.17880 -0.00129 0.05877 0.54348 93 4XX 0.17153 -0.06888 0.00013 -0.00408 -0.05958 94 4YY 0.04058 0.00914 0.00887 0.03979 -0.00328 95 4ZZ -0.16575 0.06245 0.01027 -0.04912 0.04433 96 4XY 0.10159 -0.03797 -0.08777 0.17347 0.00077 97 4XZ -0.03040 0.07594 -0.01363 0.10942 -0.03417 98 4YZ 0.20422 -0.04383 0.00561 0.00421 0.00797 99 11 H 1S 0.15335 -0.14337 0.05679 -0.07726 -0.02213 100 2S 0.11787 -0.27252 0.12235 -0.12148 -0.00802 101 12 H 1S 0.21446 -0.05152 0.00902 0.00293 -0.19066 102 2S 0.14912 -0.08380 0.04887 -0.04076 -0.34334 103 13 H 1S 0.15223 0.14468 0.05612 -0.07770 0.02220 104 2S 0.11624 0.27378 0.12121 -0.12151 0.00841 105 14 H 1S 0.21411 0.05275 0.00873 0.00313 0.19073 106 2S 0.14826 0.08502 0.04853 -0.04055 0.34318 107 15 C 1S -0.01855 -0.00008 -0.01833 -0.01119 0.00002 108 2S -0.24083 -0.00106 -0.22864 -0.09998 0.00025 109 2PX -0.02430 -0.00004 -0.02195 -0.00732 0.00001 110 2PY 0.00013 -0.02332 -0.00001 0.00004 0.15037 111 2PZ -0.02464 -0.00017 -0.04448 -0.03856 0.00005 112 3S 0.82095 0.00407 0.82332 0.45573 -0.00080 113 3PX 0.18334 0.00080 0.27570 0.26555 -0.00012 114 3PY 0.00053 -0.07043 -0.00009 0.00007 0.26746 115 3PZ -0.01401 0.00008 0.20570 0.13921 0.00035 116 4XX -0.05801 -0.00008 0.05614 -0.04559 -0.00007 117 4YY 0.02258 0.00007 0.02076 0.05047 0.00005 118 4ZZ 0.02418 0.00000 -0.08383 -0.01710 0.00001 119 4XY -0.00047 0.16873 -0.00053 0.00013 0.04386 120 4XZ -0.01214 0.00015 0.03802 0.00674 0.00008 121 4YZ -0.00071 0.22695 -0.00060 0.00012 0.03133 122 16 C 1S 0.01787 -0.01001 0.01187 0.01098 -0.01994 123 2S 0.20770 -0.46789 0.17576 0.32048 -0.04573 124 2PX 0.01970 -0.15376 0.04984 0.13033 0.01499 125 2PY 0.01809 0.08488 0.04714 -0.01331 0.00327 126 2PZ 0.06335 -0.04154 0.09670 0.12358 -0.03542 127 3S -0.66389 1.40043 -0.37725 -0.56635 -0.69337 128 3PX 0.18778 -0.15837 -0.00832 -0.05000 0.95668 129 3PY 0.15841 0.16812 -0.02568 0.13073 -0.17209 130 3PZ -0.32462 0.28318 -0.19751 -0.22547 -0.41259 131 4XX 0.11094 0.07209 -0.16819 0.06338 -0.04947 132 4YY 0.04567 0.01179 0.07072 0.08395 -0.00107 133 4ZZ -0.15802 -0.05540 0.06996 -0.19099 -0.04448 134 4XY -0.00787 0.00250 -0.17037 -0.11998 -0.03186 135 4XZ 0.04447 0.08371 -0.10280 -0.03791 -0.01107 136 4YZ 0.09226 -0.03021 -0.21920 -0.02592 -0.04383 137 17 C 1S 0.01778 0.01013 0.01180 0.01099 0.01993 138 2S 0.20494 0.46957 0.17309 0.32068 0.04529 139 2PX 0.01896 0.15417 0.04903 0.13033 -0.01492 140 2PY -0.01857 0.08482 -0.04772 0.01337 0.00313 141 2PZ 0.06295 0.04212 0.09638 0.12346 0.03546 142 3S -0.65402 -1.40532 -0.37029 -0.56687 0.69433 143 3PX 0.18636 0.15839 -0.00893 -0.04930 -0.95679 144 3PY -0.16169 0.16678 0.02612 -0.13162 -0.17225 145 3PZ -0.32254 -0.28458 -0.19582 -0.22573 0.41282 146 4XX 0.11090 -0.07273 -0.16796 0.06296 0.04977 147 4YY 0.04590 -0.01122 0.07049 0.08394 0.00113 148 4ZZ -0.15816 0.05530 0.07001 -0.19058 0.04417 149 4XY 0.00787 0.00288 0.17031 0.12008 -0.03141 150 4XZ 0.04488 -0.08391 -0.10231 -0.03791 0.01131 151 4YZ -0.09190 -0.02994 0.21932 0.02617 -0.04342 152 18 H 1S -0.07307 -0.00038 -0.11632 -0.09065 0.00006 153 2S -0.18015 -0.00081 -0.22839 -0.13917 -0.00003 154 19 H 1S 0.03923 0.01395 0.07704 0.06702 -0.10833 155 2S -0.03378 -0.06856 -0.09864 0.04333 -0.07617 156 20 H 1S 0.03950 -0.01324 0.07706 0.06706 0.10849 157 2S -0.03344 0.06863 -0.09934 0.04371 0.07586 158 21 H 1S -0.04657 -0.00029 -0.03963 0.02952 0.00012 159 2S -0.00254 -0.00022 -0.00476 0.08092 0.00011 160 22 O 1S -0.00978 -0.01628 -0.00073 -0.00089 0.04378 161 2S -0.10286 -0.25064 -0.00128 0.03159 0.87058 162 2PX -0.04956 0.00741 -0.01803 0.01944 0.11809 163 2PY -0.03029 0.05418 -0.01128 -0.01468 -0.17910 164 2PZ 0.03386 0.04780 0.07365 0.03340 0.00744 165 3S 0.36927 0.83806 -0.01584 0.00927 -2.27313 166 3PX 0.35497 0.08164 0.11539 0.10452 -0.40756 167 3PY 0.07906 -0.18180 0.05983 0.07367 0.57692 168 3PZ -0.15946 -0.20296 -0.29109 -0.14723 0.11563 169 4XX -0.14708 -0.09206 0.15019 -0.05954 0.17319 170 4YY -0.02564 -0.09923 -0.03925 0.01212 0.34423 171 4ZZ 0.07527 -0.00917 -0.11449 0.06068 0.10592 172 4XY 0.05146 -0.15370 -0.03208 0.04618 -0.10520 173 4XZ -0.06023 0.04145 0.08020 -0.06275 -0.22313 174 4YZ 0.08012 -0.14372 -0.11601 0.05912 -0.06725 175 23 O 1S -0.00987 0.01627 -0.00079 -0.00086 -0.04379 176 2S -0.10403 0.25054 -0.00213 0.03211 -0.87055 177 2PX -0.04921 -0.00787 -0.01797 0.01956 -0.11785 178 2PY 0.02994 0.05454 0.01110 0.01471 -0.17912 179 2PZ 0.03413 -0.04737 0.07401 0.03339 -0.00765 180 3S 0.37387 -0.83788 -0.01238 0.00781 2.27323 181 3PX 0.35467 -0.07921 0.11595 0.10404 0.40689 182 3PY -0.07750 -0.18328 -0.05918 -0.07360 0.57735 183 3PZ -0.16029 0.20094 -0.29248 -0.14679 -0.11503 184 4XX -0.14772 0.09243 0.14971 -0.05953 -0.17316 185 4YY -0.02608 0.09903 -0.03968 0.01227 -0.34423 186 4ZZ 0.07539 0.00890 -0.11428 0.06087 -0.10595 187 4XY -0.05058 -0.15384 0.03297 -0.04639 -0.10547 188 4XZ -0.06028 -0.04143 0.08026 -0.06307 0.22304 189 4YZ -0.07953 -0.14329 0.11690 -0.05951 -0.06750 126 127 128 129 130 V V V V V Eigenvalues -- 1.63308 1.65281 1.65747 1.71054 1.72673 1 1 C 1S 0.03773 -0.00209 -0.07574 -0.00660 0.00881 2 2S 0.55762 -0.15886 -0.82140 -0.09075 -0.08681 3 2PX -0.03006 0.01843 0.06146 -0.02510 -0.05359 4 2PY 0.01327 0.00483 -0.03528 0.10074 0.00139 5 2PZ -0.05012 0.10211 0.08842 -0.02812 0.06080 6 3S -2.69782 1.97115 2.81311 0.31660 0.15298 7 3PX 0.23181 0.29425 -0.27525 0.05232 -0.21693 8 3PY 0.60040 -1.22799 0.35259 -0.76115 -0.28905 9 3PZ 0.05809 -0.08956 -0.74174 -0.00483 0.00062 10 4XX 0.11772 -0.09975 0.03417 0.01621 0.05292 11 4YY 0.08104 0.00633 -0.04925 -0.00187 -0.09159 12 4ZZ -0.20841 0.13934 -0.06716 0.00040 0.10085 13 4XY 0.10036 -0.04901 -0.14304 0.10157 -0.05375 14 4XZ -0.19315 0.16990 0.03327 0.07130 0.05210 15 4YZ -0.03223 -0.02900 -0.13372 -0.11135 0.14233 16 2 H 1S 0.09884 0.08365 -0.46161 0.09877 0.14119 17 2S 0.05808 0.25443 -0.44915 0.35961 0.09573 18 3 C 1S -0.01515 0.02554 -0.00456 -0.00746 0.01019 19 2S -0.29127 0.51538 -0.02627 -0.06414 0.10010 20 2PX 0.03200 0.01964 -0.04101 -0.08804 -0.02882 21 2PY 0.01204 -0.02423 0.04867 -0.07006 0.04386 22 2PZ 0.07268 -0.11112 0.08013 0.09063 -0.05378 23 3S 1.76281 -3.05291 -0.26127 0.02443 -0.39201 24 3PX 0.38028 -0.94024 0.07939 -0.04840 0.07638 25 3PY -0.14611 1.48854 -0.21492 0.29260 -0.08755 26 3PZ -1.21950 1.84536 0.10088 0.15185 0.17296 27 4XX -0.13609 0.03528 -0.10283 0.11069 0.06014 28 4YY -0.01984 0.00815 0.03727 -0.09614 0.13895 29 4ZZ 0.15342 -0.06421 0.04241 -0.01857 -0.20321 30 4XY -0.07092 0.09283 0.05351 -0.06207 -0.02253 31 4XZ 0.15973 -0.10417 -0.09849 -0.20863 -0.03090 32 4YZ 0.02213 -0.00824 0.14320 -0.02311 -0.01224 33 4 H 1S 0.05882 -0.28595 -0.08752 -0.18654 0.06409 34 2S 0.26097 -0.65728 0.07649 -0.06380 0.03438 35 5 C 1S 0.01514 -0.02553 -0.00461 -0.00735 0.01030 36 2S 0.29111 -0.51489 -0.02716 -0.06274 0.10137 37 2PX -0.03201 -0.01974 -0.04094 -0.08796 -0.02879 38 2PY 0.01187 -0.02390 -0.04881 0.07000 -0.04397 39 2PZ -0.07235 0.11070 0.08047 0.09049 -0.05378 40 3S -1.76411 3.05367 -0.25502 0.01341 -0.40132 41 3PX -0.38026 0.93979 0.08142 -0.05182 0.07424 42 3PY -0.14528 1.48714 0.21721 -0.29613 0.08548 43 3PZ 1.21961 -1.84424 0.09638 0.15895 0.17820 44 4XX 0.13566 -0.03473 -0.10348 0.11083 0.06008 45 4YY 0.01994 -0.00822 0.03722 -0.09616 0.13886 46 4ZZ -0.15314 0.06373 0.04306 -0.01876 -0.20315 47 4XY -0.07117 0.09320 -0.05306 0.06201 0.02250 48 4XZ -0.15975 0.10395 -0.09788 -0.20891 -0.03106 49 4YZ 0.02157 -0.00748 -0.14325 0.02313 0.01233 50 6 H 1S -0.05896 0.28584 -0.08704 -0.18743 0.06358 51 2S -0.26061 0.65657 0.07796 -0.06602 0.03310 52 7 C 1S -0.03797 0.00230 -0.07563 -0.00672 0.00870 53 2S -0.55996 0.16068 -0.81966 -0.09246 -0.08822 54 2PX 0.03017 -0.01864 0.06113 -0.02528 -0.05377 55 2PY 0.01339 0.00445 0.03503 -0.10093 -0.00154 56 2PZ 0.05043 -0.10235 0.08832 -0.02768 0.06109 57 3S 2.70600 -1.97803 2.80179 0.32559 0.15966 58 3PX -0.23278 -0.29245 -0.27603 0.05237 -0.21737 59 3PY 0.59875 -1.22461 -0.35548 0.76571 0.29192 60 3PZ -0.05956 0.09075 -0.74014 -0.00346 0.00241 61 4XX -0.11793 0.09992 0.03450 0.01590 0.05284 62 4YY -0.08108 -0.00633 -0.04913 -0.00208 -0.09171 63 4ZZ 0.20821 -0.13926 -0.06783 0.00081 0.10087 64 4XY 0.10075 -0.04904 0.14253 -0.10142 0.05392 65 4XZ 0.19287 -0.16961 0.03235 0.07159 0.05221 66 4YZ -0.03190 -0.02900 0.13396 0.11170 -0.14180 67 8 H 1S -0.10047 -0.08190 -0.46131 0.09895 0.14123 68 2S -0.05977 -0.25224 -0.44934 0.36044 0.09613 69 9 C 1S -0.02048 0.03136 0.03077 0.01025 -0.00476 70 2S -0.29100 0.42164 0.30604 0.16020 -0.04330 71 2PX -0.01807 -0.02378 0.06175 -0.07406 0.02469 72 2PY -0.02944 0.03928 0.00761 0.01734 -0.09663 73 2PZ 0.00136 -0.05413 -0.00335 0.08699 0.00209 74 3S 1.54342 -2.26125 -1.40690 -0.41089 0.23820 75 3PX -0.37189 0.65523 0.30295 0.21508 0.04508 76 3PY -0.19902 0.44209 -0.47977 0.07951 0.26665 77 3PZ -0.00216 0.22021 -0.12863 -0.25918 0.06421 78 4XX -0.02468 -0.01176 -0.11027 -0.10347 -0.00126 79 4YY 0.01562 -0.01790 0.03419 0.14711 -0.09810 80 4ZZ 0.01166 0.05224 0.10580 -0.03456 0.09438 81 4XY -0.01447 0.04895 0.18822 -0.17664 -0.10382 82 4XZ -0.03647 0.05483 -0.07710 0.21748 0.05819 83 4YZ 0.09351 -0.04891 0.04029 0.08374 0.20318 84 10 C 1S 0.02054 -0.03142 0.03040 0.01011 -0.00494 85 2S 0.29134 -0.42188 0.30146 0.15860 -0.04547 86 2PX 0.01848 0.02346 0.06188 -0.07366 0.02501 87 2PY -0.02949 0.03950 -0.00729 -0.01734 0.09678 88 2PZ -0.00134 0.05411 -0.00340 0.08689 0.00205 89 3S -1.54639 2.26339 -1.38798 -0.40855 0.24394 90 3PX 0.37235 -0.65535 0.30016 0.21507 0.04426 91 3PY -0.19740 0.44004 0.48300 -0.07836 -0.26512 92 3PZ 0.00187 -0.22063 -0.12809 -0.26008 0.06292 93 4XX 0.02456 0.01186 -0.11023 -0.10387 -0.00160 94 4YY -0.01567 0.01780 0.03406 0.14726 -0.09801 95 4ZZ -0.01142 -0.05229 0.10565 -0.03444 0.09446 96 4XY -0.01502 0.04944 -0.18797 0.17657 0.10400 97 4XZ 0.03611 -0.05444 -0.07721 0.21784 0.05856 98 4YZ 0.09337 -0.04896 -0.04073 -0.08360 -0.20325 99 11 H 1S -0.14666 0.18553 0.14334 0.06205 0.03290 100 2S -0.10596 0.25996 0.06806 -0.12798 -0.06723 101 12 H 1S 0.01199 0.03052 0.10014 0.04100 -0.07730 102 2S 0.05053 0.04609 0.15649 0.01855 -0.04761 103 13 H 1S 0.14694 -0.18594 0.14175 0.06158 0.03213 104 2S 0.10590 -0.26018 0.06675 -0.12820 -0.06797 105 14 H 1S -0.01181 -0.03076 0.10103 0.04146 -0.07692 106 2S -0.04998 -0.04663 0.15737 0.01839 -0.04762 107 15 C 1S -0.00004 0.00006 -0.04333 0.01434 -0.05712 108 2S -0.00042 0.00067 -0.43846 0.31494 -0.74162 109 2PX 0.00002 -0.00001 0.00692 0.00171 0.06926 110 2PY -0.18001 0.02272 0.00040 -0.00019 -0.00009 111 2PZ -0.00023 0.00010 -0.09974 -0.02437 -0.13086 112 3S 0.00210 -0.00292 2.04854 -1.09918 3.44725 113 3PX 0.00056 -0.00070 0.38448 -0.25999 0.59655 114 3PY -0.49189 0.06202 0.00093 -0.00061 0.00000 115 3PZ -0.00013 0.00030 -0.08422 0.52908 -0.47002 116 4XX 0.00000 -0.00004 0.01575 -0.03705 -0.09958 117 4YY 0.00004 -0.00012 0.06287 -0.05474 0.29678 118 4ZZ -0.00001 0.00014 -0.05264 0.08911 -0.16083 119 4XY 0.00561 0.13817 0.00019 -0.00013 -0.00010 120 4XZ 0.00004 0.00012 0.05005 0.19044 0.06637 121 4YZ 0.12902 0.09212 0.00001 0.00001 0.00023 122 16 C 1S 0.02908 0.01222 0.04930 0.02589 0.02308 123 2S 0.18172 0.37862 0.63749 0.26943 0.12334 124 2PX 0.05044 0.15982 0.00324 0.01480 0.00178 125 2PY -0.12536 0.00080 -0.07946 0.06461 -0.09294 126 2PZ -0.02926 0.10116 0.04761 0.03389 0.01942 127 3S -0.25989 -1.40054 -2.15626 -1.05183 -0.85997 128 3PX -0.63078 0.05033 0.05094 0.26547 -0.02083 129 3PY 1.41150 -0.36265 0.94058 0.25036 0.67350 130 3PZ 0.48361 -0.18783 -0.45066 -0.20089 0.07828 131 4XX 0.13936 0.20879 -0.12556 0.00392 0.05181 132 4YY -0.00284 0.01044 0.02809 -0.03236 0.00603 133 4ZZ -0.06406 -0.26000 0.11511 0.08837 -0.00690 134 4XY -0.13116 0.00613 0.11849 -0.12721 -0.26561 135 4XZ 0.14242 0.02811 0.00246 0.17498 0.15374 136 4YZ 0.09112 0.08454 0.18761 -0.09293 -0.05860 137 17 C 1S -0.02899 -0.01234 0.04932 0.02586 0.02308 138 2S -0.17995 -0.38090 0.63617 0.26955 0.12335 139 2PX -0.05006 -0.16019 0.00265 0.01478 0.00157 140 2PY -0.12496 0.00048 0.07978 -0.06482 0.09278 141 2PZ 0.02937 -0.10137 0.04734 0.03414 0.01971 142 3S 0.25449 1.40593 -2.14958 -1.05398 -0.86246 143 3PX 0.62976 -0.04959 0.04922 0.26940 -0.01696 144 3PY 1.40916 -0.36051 -0.94611 -0.24769 -0.67089 145 3PZ -0.48342 0.18865 -0.44958 -0.20364 0.07521 146 4XX -0.13975 -0.20840 -0.12557 0.00408 0.05181 147 4YY 0.00285 -0.01085 0.02830 -0.03243 0.00604 148 4ZZ 0.06426 0.26020 0.11528 0.08806 -0.00699 149 4XY -0.13170 0.00655 -0.11800 0.12698 0.26546 150 4XZ -0.14286 -0.02768 0.00287 0.17509 0.15394 151 4YZ 0.09047 0.08510 -0.18757 0.09302 0.05878 152 18 H 1S -0.00018 0.00025 -0.19434 -0.03639 -0.19804 153 2S -0.00037 0.00034 -0.26335 -0.06447 -0.33628 154 19 H 1S 0.35046 0.11378 0.19961 0.16746 0.21325 155 2S 0.69478 0.00095 0.30392 0.15042 0.32093 156 20 H 1S -0.34995 -0.11402 0.19999 0.16694 0.21273 157 2S -0.69341 -0.00195 0.30530 0.14878 0.31914 158 21 H 1S -0.00016 0.00020 -0.19302 0.06738 -0.25840 159 2S -0.00005 0.00015 -0.11795 0.14050 -0.28788 160 22 O 1S -0.00748 0.01319 -0.00505 -0.04330 0.03277 161 2S -0.07668 0.23083 -0.04759 -0.52548 0.54081 162 2PX 0.07014 0.01732 -0.09552 -0.01533 -0.04328 163 2PY 0.03310 -0.04943 -0.09424 -0.01451 -0.17538 164 2PZ -0.09608 -0.06547 0.12562 0.05494 0.02417 165 3S 0.33417 -0.69073 0.30911 1.86580 -1.64986 166 3PX -0.43708 -0.18378 0.71716 0.23576 0.59176 167 3PY -0.34048 0.17814 0.43523 -0.37387 0.95616 168 3PZ 0.33278 0.07510 -0.57168 -0.24021 -0.46035 169 4XX 0.17512 0.22757 -0.01345 -0.11537 0.11254 170 4YY -0.21378 0.06321 -0.08703 -0.29647 0.15594 171 4ZZ -0.04468 -0.12481 0.05970 0.03379 0.11190 172 4XY -0.06147 -0.14547 -0.01022 0.05931 0.10074 173 4XZ -0.04724 0.06964 0.04791 0.23548 -0.09710 174 4YZ -0.19924 -0.26948 -0.08766 0.01329 -0.09874 175 23 O 1S 0.00749 -0.01322 -0.00514 -0.04322 0.03284 176 2S 0.07663 -0.23134 -0.04918 -0.52420 0.54188 177 2PX -0.07038 -0.01719 -0.09557 -0.01539 -0.04338 178 2PY 0.03319 -0.04966 0.09372 0.01459 0.17548 179 2PZ 0.09645 0.06519 0.12563 0.05486 0.02427 180 3S -0.33380 0.69190 0.31393 1.86130 -1.65374 181 3PX 0.43867 0.18238 0.71702 0.23533 0.59165 182 3PY -0.34127 0.17964 -0.43256 0.37307 -0.95656 183 3PZ -0.33432 -0.07389 -0.57148 -0.23965 -0.46084 184 4XX -0.17510 -0.22749 -0.01356 -0.11486 0.11285 185 4YY 0.21381 -0.06311 -0.08831 -0.29578 0.15627 186 4ZZ 0.04462 0.12430 0.05987 0.03353 0.11204 187 4XY -0.06161 -0.14557 0.00998 -0.05912 -0.10054 188 4XZ 0.04717 -0.06939 0.04778 0.23554 -0.09724 189 4YZ -0.19887 -0.26974 0.08748 -0.01324 0.09881 131 132 133 134 135 V V V V V Eigenvalues -- 1.75629 1.76378 1.78710 1.85411 1.86716 1 1 C 1S -0.02977 0.00791 -0.01410 -0.00012 -0.00116 2 2S -0.49096 0.38285 -0.11968 0.18743 0.08869 3 2PX -0.06459 0.11731 0.10736 -0.03811 0.06740 4 2PY 0.11730 -0.14545 0.01735 -0.06766 -0.10980 5 2PZ 0.13156 -0.15718 -0.05680 -0.06580 0.02072 6 3S 1.23897 -0.88101 0.62300 0.33445 -0.12186 7 3PX -0.67347 -0.28620 -0.13558 0.22876 -0.36311 8 3PY -0.75497 0.94613 -0.56858 -0.53501 0.30458 9 3PZ 0.68967 0.04821 0.28650 0.69329 0.00329 10 4XX -0.12808 0.01328 0.00653 0.29630 0.04121 11 4YY -0.03033 -0.04425 0.02572 -0.16234 -0.07592 12 4ZZ 0.10931 0.01928 -0.01651 -0.14599 0.07437 13 4XY 0.09103 0.16762 0.10861 -0.06691 0.12192 14 4XZ -0.04270 0.09511 0.09463 0.16234 0.08231 15 4YZ -0.05146 -0.05814 -0.17792 -0.40511 0.12694 16 2 H 1S 0.08118 -0.07605 0.05794 0.17945 0.02809 17 2S 0.13987 -0.26718 0.13988 0.17132 -0.11340 18 3 C 1S 0.02315 0.00050 0.00812 0.01854 0.00390 19 2S 0.23346 0.09192 0.10248 0.02181 0.02763 20 2PX 0.01437 0.03945 -0.08580 -0.05064 -0.01012 21 2PY 0.00983 -0.01920 -0.12568 0.09456 0.06200 22 2PZ 0.03782 -0.10137 0.08793 0.05186 -0.02823 23 3S -2.08695 0.18336 -0.44120 -1.29463 -0.17875 24 3PX -0.46389 0.20767 -0.06418 -0.30921 0.15505 25 3PY 0.17690 -0.17238 0.26239 0.47852 -0.26596 26 3PZ 1.35448 -0.33381 0.34080 0.63339 -0.08288 27 4XX -0.06135 0.09346 0.05606 0.08955 0.02747 28 4YY -0.00665 -0.09522 -0.08860 -0.12871 0.08334 29 4ZZ 0.03614 -0.01082 0.05462 0.00332 -0.12668 30 4XY -0.02807 0.09496 -0.12428 0.02664 0.02734 31 4XZ -0.03830 0.08393 -0.16825 -0.11336 0.08700 32 4YZ -0.02141 -0.16538 0.00874 0.02606 0.02094 33 4 H 1S -0.11242 0.25256 -0.19338 -0.13854 0.13894 34 2S -0.30642 0.10105 -0.09238 -0.21632 0.10220 35 5 C 1S -0.02316 0.00061 0.00814 -0.01854 0.00399 36 2S -0.23337 0.09293 0.10281 -0.02222 0.02794 37 2PX -0.01447 0.03958 -0.08599 0.05051 -0.01023 38 2PY 0.00975 0.01925 0.12562 0.09438 -0.06256 39 2PZ -0.03804 -0.10110 0.08798 -0.05157 -0.02807 40 3S 2.08801 0.17392 -0.44335 1.29497 -0.18502 41 3PX 0.46611 0.20596 -0.06423 0.30953 0.15362 42 3PY 0.17886 0.17232 -0.26281 0.47874 0.26441 43 3PZ -1.35655 -0.32757 0.34135 -0.63312 -0.07981 44 4XX 0.06234 0.09315 0.05614 -0.08990 0.02755 45 4YY 0.00617 -0.09520 -0.08865 0.12929 0.08287 46 4ZZ -0.03669 -0.01060 0.05452 -0.00367 -0.12634 47 4XY -0.02869 -0.09477 0.12428 0.02655 -0.02735 48 4XZ 0.03793 0.08383 -0.16839 0.11272 0.08680 49 4YZ -0.02089 0.16549 -0.00879 0.02572 -0.02116 50 6 H 1S 0.11354 0.25223 -0.19340 0.13816 0.13834 51 2S 0.30760 0.09988 -0.09239 0.21637 0.10147 52 7 C 1S 0.02966 0.00771 -0.01410 0.00013 -0.00121 53 2S 0.49168 0.37946 -0.11961 -0.18788 0.08857 54 2PX 0.06512 0.11718 0.10727 0.03812 0.06722 55 2PY 0.11821 0.14472 -0.01722 -0.06751 0.10973 56 2PZ -0.13216 -0.15625 -0.05683 0.06606 0.02060 57 3S -1.23882 -0.87368 0.62358 -0.33389 -0.11850 58 3PX 0.67069 -0.29028 -0.13569 -0.22936 -0.36225 59 3PY -0.76073 -0.94250 0.56905 -0.53473 -0.30208 60 3PZ -0.69168 0.05016 0.28752 -0.69407 0.00570 61 4XX 0.12794 0.01201 0.00683 -0.29628 0.04202 62 4YY 0.03007 -0.04420 0.02531 0.16238 -0.07594 63 4ZZ -0.10903 0.02022 -0.01640 0.14609 0.07354 64 4XY 0.09043 -0.16841 -0.10850 -0.06714 -0.12168 65 4XZ 0.04358 0.09457 0.09474 -0.16251 0.08277 66 4YZ -0.05104 0.05769 0.17827 -0.40547 -0.12567 67 8 H 1S -0.08255 -0.07592 0.05820 -0.17905 0.02825 68 2S -0.14208 -0.26673 0.14001 -0.17166 -0.11266 69 9 C 1S -0.11941 -0.00939 0.00651 -0.01887 -0.00248 70 2S -1.51852 -0.23276 -0.00921 0.03125 -0.15013 71 2PX 0.17276 -0.03770 -0.06630 0.00078 0.01737 72 2PY -0.05857 0.20219 0.11783 -0.03571 0.06357 73 2PZ -0.03777 0.02781 0.04977 0.13617 0.02492 74 3S 4.86350 0.66752 -0.12470 0.11982 0.38840 75 3PX -0.42841 -0.14553 0.11861 -0.61138 -0.03721 76 3PY -0.99837 -0.27854 -0.03267 0.16205 -0.02120 77 3PZ 0.14005 0.18595 -0.19164 -1.32483 0.13414 78 4XX 0.02509 -0.05714 -0.14054 -0.19526 -0.02313 79 4YY 0.03337 0.16135 0.28462 0.04746 0.08085 80 4ZZ -0.11598 -0.08495 -0.14128 0.12631 -0.03655 81 4XY -0.13572 0.36239 -0.06099 0.00732 0.13135 82 4XZ 0.16460 -0.08291 0.21269 0.21280 0.05576 83 4YZ -0.01526 -0.21383 -0.07005 0.25481 0.03387 84 10 C 1S 0.11942 -0.00998 0.00648 0.01888 -0.00256 85 2S 1.51774 -0.24057 -0.00941 -0.03143 -0.15044 86 2PX -0.17290 -0.03670 -0.06617 -0.00070 0.01754 87 2PY -0.05982 -0.20196 -0.11779 -0.03574 -0.06353 88 2PZ 0.03811 0.02733 0.04994 -0.13601 0.02530 89 3S -4.86203 0.69179 -0.12396 -0.11945 0.38930 90 3PX 0.42876 -0.14639 0.11782 0.61122 -0.03974 91 3PY -0.99592 0.28392 0.03254 0.16240 0.02122 92 3PZ -0.13877 0.18953 -0.19302 1.32537 0.12979 93 4XX -0.02551 -0.05604 -0.14081 0.19508 -0.02356 94 4YY -0.03221 0.16122 0.28475 -0.04698 0.08083 95 4ZZ 0.11531 -0.08617 -0.14115 -0.12669 -0.03616 96 4XY -0.13768 -0.36167 0.06083 0.00789 -0.13172 97 4XZ -0.16487 -0.08217 0.21283 -0.21225 0.05637 98 4YZ -0.01477 0.21433 0.06986 0.25359 -0.03456 99 11 H 1S -0.37068 -0.02183 -0.00442 -0.34044 0.02917 100 2S -0.29034 -0.01831 -0.03778 -0.43360 -0.00563 101 12 H 1S 0.43943 -0.06822 0.04349 -0.16893 -0.10070 102 2S 0.20378 -0.02996 -0.00348 -0.32022 -0.01181 103 13 H 1S 0.37119 -0.02307 -0.00471 0.34085 0.02798 104 2S 0.29024 -0.01851 -0.03841 0.43360 -0.00690 105 14 H 1S -0.43953 -0.06553 0.04339 0.16873 -0.10125 106 2S -0.20364 -0.02817 -0.00387 0.32006 -0.01297 107 15 C 1S -0.00004 0.00626 -0.04570 -0.00009 -0.03386 108 2S -0.00031 0.07877 -0.69053 -0.00099 -0.32408 109 2PX 0.00020 0.05932 -0.05878 -0.00013 -0.07138 110 2PY 0.03807 -0.00010 0.00001 0.00959 -0.00022 111 2PZ -0.00036 -0.05751 -0.01960 0.00000 0.00129 112 3S 0.00340 0.17912 2.29723 0.00335 1.07541 113 3PX 0.00034 -0.09013 0.55992 0.00140 0.67939 114 3PY 0.02983 -0.00003 0.00028 0.01264 -0.00015 115 3PZ 0.00019 0.01058 -0.60047 -0.00034 0.04251 116 4XX -0.00040 -0.14173 0.13104 0.00053 0.26176 117 4YY 0.00084 0.24495 0.02653 -0.00072 -0.44387 118 4ZZ -0.00037 -0.09512 -0.13734 0.00027 0.21975 119 4XY -0.03014 -0.00002 0.00010 -0.01170 0.00033 120 4XZ 0.00073 0.17234 -0.17322 -0.00049 -0.22761 121 4YZ 0.00424 0.00010 0.00010 -0.04277 -0.00030 122 16 C 1S -0.03242 -0.00286 0.00620 0.00564 0.01963 123 2S -0.39528 -0.05697 0.03080 0.00360 0.30425 124 2PX -0.10980 0.08045 -0.05356 -0.03904 -0.14762 125 2PY 0.03891 -0.08313 -0.00271 0.01446 -0.04934 126 2PZ 0.07959 -0.02663 -0.02069 0.02351 0.19086 127 3S 1.18851 -0.36049 0.21229 -0.21641 -0.37899 128 3PX 1.18201 -0.00521 -0.10615 0.34561 0.06135 129 3PY 0.02068 0.53679 -0.20169 -0.00234 0.08714 130 3PZ -0.68732 0.24068 -0.02542 -0.47492 -0.14133 131 4XX 0.02900 0.06328 0.00686 -0.00806 -0.11108 132 4YY 0.00488 -0.02789 0.02215 0.01109 0.14224 133 4ZZ -0.06609 -0.02792 -0.01865 0.00014 -0.04281 134 4XY -0.05554 -0.16164 0.04383 0.00037 0.22589 135 4XZ 0.00793 0.09865 -0.07662 0.00150 0.25838 136 4YZ -0.11179 0.00580 0.05149 -0.02886 -0.22496 137 17 C 1S 0.03259 -0.00303 0.00619 -0.00552 0.01968 138 2S 0.39738 -0.05893 0.03041 -0.00227 0.30449 139 2PX 0.11050 0.07984 -0.05372 0.03845 -0.14795 140 2PY 0.03969 0.08311 0.00264 0.01455 0.04871 141 2PZ -0.07960 -0.02613 -0.02066 -0.02295 0.19104 142 3S -1.19814 -0.35535 0.21327 0.21497 -0.38033 143 3PX -1.18265 0.00214 -0.10565 -0.34553 0.06428 144 3PY 0.01389 -0.53648 0.20159 -0.00254 -0.08742 145 3PZ 0.68807 0.23650 -0.02591 0.47447 -0.14312 146 4XX -0.02874 0.06340 0.00687 0.00781 -0.11106 147 4YY -0.00477 -0.02787 0.02223 -0.01058 0.14204 148 4ZZ 0.06588 -0.02820 -0.01870 -0.00026 -0.04247 149 4XY -0.05405 0.16202 -0.04378 -0.00027 -0.22672 150 4XZ -0.00701 0.09877 -0.07661 -0.00054 0.25874 151 4YZ -0.11172 -0.00515 -0.05136 -0.02817 0.22548 152 18 H 1S -0.00029 0.01035 -0.04112 -0.00053 -0.30853 153 2S -0.00045 0.02159 -0.11723 -0.00038 -0.14906 154 19 H 1S -0.22920 0.11924 -0.10827 -0.04968 0.28290 155 2S -0.50814 0.31458 -0.03089 -0.18208 -0.07266 156 20 H 1S 0.23084 0.11792 -0.10841 0.05047 0.28313 157 2S 0.51166 0.31183 -0.03128 0.18199 -0.07338 158 21 H 1S -0.00028 -0.00035 -0.22865 -0.00032 -0.09202 159 2S -0.00024 -0.05683 -0.16390 0.00010 0.16190 160 22 O 1S 0.01103 -0.00114 0.03605 0.00674 0.00856 161 2S 0.23866 0.03269 0.53955 0.07499 0.23986 162 2PX 0.00674 0.01048 -0.00136 -0.00219 0.05481 163 2PY -0.00730 -0.06509 0.00123 0.01631 -0.05553 164 2PZ -0.02862 0.02572 -0.02699 -0.00784 0.02028 165 3S -0.80317 -0.00197 -1.80054 -0.40977 -0.60271 166 3PX -0.11551 0.18271 0.03946 -0.09211 -0.15270 167 3PY 0.07926 0.22661 0.45824 0.02701 0.21675 168 3PZ 0.10982 -0.21360 0.00744 0.05988 -0.06274 169 4XX 0.10477 -0.02668 0.10937 -0.02261 -0.00565 170 4YY 0.06202 -0.07197 0.28628 0.05943 0.10131 171 4ZZ -0.01701 0.11643 -0.05061 0.00997 0.05584 172 4XY -0.05962 0.10469 -0.12062 -0.00152 -0.00906 173 4XZ -0.00343 -0.02978 -0.18248 -0.01212 0.09874 174 4YZ -0.04504 -0.04022 -0.08400 0.02154 0.13383 175 23 O 1S -0.01106 -0.00107 0.03605 -0.00668 0.00863 176 2S -0.23828 0.03450 0.53941 -0.07343 0.24049 177 2PX -0.00680 0.01062 -0.00141 0.00243 0.05456 178 2PY -0.00656 0.06527 -0.00129 0.01651 0.05522 179 2PZ 0.02897 0.02560 -0.02699 0.00785 0.02034 180 3S 0.80350 -0.00754 -1.80051 0.40551 -0.60592 181 3PX 0.11843 0.18173 0.03966 0.09164 -0.15284 182 3PY 0.07663 -0.22717 -0.45813 0.02584 -0.21668 183 3PZ -0.11260 -0.21299 0.00709 -0.06003 -0.06251 184 4XX -0.10467 -0.02591 0.10918 0.02274 -0.00586 185 4YY -0.06266 -0.07174 0.28628 -0.05871 0.10258 186 4ZZ 0.01771 0.11655 -0.05049 -0.00989 0.05531 187 4XY -0.06036 -0.10433 0.12067 -0.00128 0.00956 188 4XZ 0.00362 -0.03013 -0.18236 0.01229 0.09905 189 4YZ -0.04462 0.04033 0.08415 0.02115 -0.13419 136 137 138 139 140 V V V V V Eigenvalues -- 1.89051 1.90426 1.93704 1.97112 1.98523 1 1 C 1S -0.00552 -0.00195 0.00840 0.00264 0.03289 2 2S -0.08178 0.11493 0.05074 0.27437 0.51946 3 2PX -0.04036 0.02897 0.01701 -0.01375 -0.00701 4 2PY 0.08808 -0.01547 -0.02839 -0.12698 -0.12664 5 2PZ -0.01142 0.05055 -0.00606 0.12293 -0.05466 6 3S 0.14638 0.07827 -0.38993 -0.42590 -1.68715 7 3PX 0.10202 -0.11212 -0.12843 -0.00598 0.09444 8 3PY -0.20511 -0.23512 0.07052 0.07118 -0.29772 9 3PZ 0.24441 0.21220 0.09580 -0.25838 0.09209 10 4XX 0.00303 0.13801 0.04597 -0.02528 0.08035 11 4YY 0.15903 0.01402 -0.10195 0.03110 -0.41066 12 4ZZ -0.15383 -0.09305 0.05846 0.04239 0.27231 13 4XY -0.02635 0.03290 -0.00639 0.17077 0.14387 14 4XZ -0.02984 0.23831 -0.03460 0.04937 -0.06328 15 4YZ 0.00683 0.00915 0.04587 0.27118 0.14952 16 2 H 1S -0.09022 0.01127 0.10167 0.09175 0.59726 17 2S 0.10345 0.10289 -0.02377 -0.00257 0.13158 18 3 C 1S 0.00031 0.00748 -0.00070 -0.00313 -0.00179 19 2S 0.01049 0.26886 0.03605 -0.15758 -0.01204 20 2PX 0.01735 -0.00400 -0.00681 0.02017 -0.00956 21 2PY 0.06904 -0.06851 -0.05578 0.12020 -0.20215 22 2PZ -0.01003 -0.04636 -0.00113 0.00876 0.04269 23 3S -0.21992 -0.46194 0.02384 0.36843 0.04947 24 3PX -0.11746 -0.10723 0.15319 -0.04106 0.21006 25 3PY -0.07633 0.04139 -0.05973 -0.08796 0.44178 26 3PZ 0.09553 0.23097 -0.16579 -0.01739 -0.57742 27 4XX -0.05522 0.19077 -0.00224 0.01257 0.07493 28 4YY -0.00514 -0.18471 0.02684 0.19352 0.05071 29 4ZZ 0.08161 0.06953 -0.02612 -0.20030 -0.14439 30 4XY -0.05958 -0.10862 -0.00282 -0.05775 0.08909 31 4XZ 0.05558 0.19272 0.02366 0.04227 0.08936 32 4YZ 0.05756 0.11991 -0.03359 0.21487 -0.16214 33 4 H 1S -0.04677 -0.06440 0.09331 -0.09372 0.23745 34 2S 0.01065 -0.00717 0.05295 -0.00699 0.03967 35 5 C 1S -0.00030 0.00748 0.00068 -0.00312 0.00183 36 2S -0.01073 0.26909 -0.03622 -0.15732 0.01341 37 2PX -0.01745 -0.00393 0.00684 0.02030 0.00931 38 2PY 0.06897 0.06859 -0.05582 -0.12130 -0.20147 39 2PZ 0.01010 -0.04642 0.00115 0.00841 -0.04281 40 3S 0.21987 -0.46320 -0.02315 0.36742 -0.05258 41 3PX 0.11775 -0.10781 -0.15332 -0.04244 -0.20949 42 3PY -0.07611 -0.04206 -0.06003 0.09051 0.44117 43 3PZ -0.09563 0.23187 0.16574 -0.01343 0.57825 44 4XX 0.05507 0.19062 0.00220 0.01212 -0.07463 45 4YY 0.00548 -0.18452 -0.02676 0.19340 -0.05176 46 4ZZ -0.08194 0.06949 0.02608 -0.19960 0.14522 47 4XY -0.05966 0.10853 -0.00274 0.05824 0.08908 48 4XZ -0.05569 0.19287 -0.02379 0.04192 -0.09023 49 4YZ 0.05780 -0.11997 -0.03377 -0.21560 -0.16116 50 6 H 1S 0.04705 -0.06448 -0.09357 -0.09501 -0.23730 51 2S -0.01062 -0.00747 -0.05304 -0.00738 -0.03943 52 7 C 1S 0.00550 -0.00199 -0.00838 0.00243 -0.03297 53 2S 0.08153 0.11410 -0.05050 0.27070 -0.52121 54 2PX 0.04030 0.02913 -0.01706 -0.01377 0.00744 55 2PY 0.08818 0.01539 -0.02841 0.12622 -0.12731 56 2PZ 0.01142 0.05071 0.00612 0.12337 0.05397 57 3S -0.14579 0.08183 0.38909 -0.41463 1.69148 58 3PX -0.10199 -0.11230 0.12866 -0.00676 -0.09608 59 3PY -0.20503 0.23612 0.07062 -0.07275 -0.29720 60 3PZ -0.24470 0.21088 -0.09592 -0.25906 -0.09157 61 4XX -0.00301 0.13765 -0.04611 -0.02540 -0.08093 62 4YY -0.15936 0.01419 0.10214 0.03329 0.41072 63 4ZZ 0.15411 -0.09275 -0.05847 0.04071 -0.27208 64 4XY -0.02634 -0.03316 -0.00651 -0.16980 0.14427 65 4XZ 0.02956 0.23845 0.03453 0.04972 0.06383 66 4YZ 0.00676 -0.00949 0.04579 -0.27040 0.15091 67 8 H 1S 0.09040 0.01104 -0.10163 0.08843 -0.59823 68 2S -0.10352 0.10299 0.02382 -0.00361 -0.13181 69 9 C 1S -0.00957 -0.02644 -0.00215 0.00671 0.00619 70 2S -0.19009 0.13285 -0.08232 -0.13137 0.09679 71 2PX 0.06411 -0.01591 0.01352 -0.01069 -0.03491 72 2PY 0.02060 -0.11068 -0.03152 0.10259 -0.10391 73 2PZ -0.00782 -0.00978 -0.01195 0.01930 -0.01860 74 3S 0.43409 0.26223 0.31094 0.07407 -0.26586 75 3PX -0.40944 0.01682 -0.05357 0.13480 0.29547 76 3PY -0.12579 0.29018 0.12255 -0.11405 0.70709 77 3PZ -0.23561 -0.10357 0.09652 0.17389 0.28222 78 4XX 0.01385 0.19054 0.01153 -0.09968 0.00994 79 4YY -0.01053 -0.34652 -0.00052 0.23050 0.01830 80 4ZZ 0.00380 0.16542 -0.01146 -0.12179 -0.05278 81 4XY 0.10563 0.00959 -0.06112 0.10868 -0.23984 82 4XZ -0.05518 0.22567 0.00629 0.06016 0.14127 83 4YZ 0.01215 -0.17990 0.03145 0.15604 0.12777 84 10 C 1S 0.00962 -0.02632 0.00215 0.00666 -0.00630 85 2S 0.18978 0.13428 0.08226 -0.13247 -0.09526 86 2PX -0.06402 -0.01618 -0.01353 -0.01020 0.03492 87 2PY 0.02045 0.11056 -0.03159 -0.10315 -0.10313 88 2PZ 0.00783 -0.01003 0.01197 0.01937 0.01883 89 3S -0.43434 0.25632 -0.31087 0.07646 0.26546 90 3PX 0.40943 0.01939 0.05356 0.13236 -0.29547 91 3PY -0.12529 -0.29090 0.12261 0.11857 0.70567 92 3PZ 0.23575 -0.10188 -0.09640 0.17219 -0.28306 93 4XX -0.01419 0.19040 -0.01156 -0.09963 -0.00887 94 4YY 0.01115 -0.34648 0.00061 0.23021 -0.02057 95 4ZZ -0.00405 0.16552 0.01137 -0.12136 0.05382 96 4XY 0.10578 -0.00933 -0.06114 -0.11033 -0.24022 97 4XZ 0.05515 0.22544 -0.00637 0.05941 -0.14069 98 4YZ 0.01185 0.18036 0.03129 -0.15556 0.12793 99 11 H 1S -0.11423 -0.26916 0.00563 0.16596 0.12175 100 2S -0.05128 -0.02380 -0.03374 0.00788 -0.03143 101 12 H 1S -0.03966 -0.20382 0.02113 -0.07843 0.08786 102 2S -0.11508 0.02195 0.04761 -0.06840 0.22815 103 13 H 1S 0.11461 -0.26827 -0.00554 0.16521 -0.12271 104 2S 0.05120 -0.02281 0.03377 0.00790 0.03156 105 14 H 1S 0.03981 -0.20377 -0.02111 -0.07893 -0.08864 106 2S 0.11510 0.02230 -0.04766 -0.06992 -0.22780 107 15 C 1S 0.00000 -0.01574 0.00000 -0.00535 0.00012 108 2S -0.00006 -0.14260 0.00014 0.08549 0.00011 109 2PX -0.00011 0.00061 0.00013 0.06923 -0.00039 110 2PY 0.03107 0.00004 -0.35133 0.00026 0.03412 111 2PZ 0.00001 -0.00916 -0.00015 0.02614 -0.00005 112 3S 0.00012 0.49588 -0.00021 -0.22169 -0.00172 113 3PX 0.00062 -0.03385 -0.00036 -0.18244 0.00058 114 3PY 0.14620 0.00015 0.26273 -0.00038 -0.07192 115 3PZ 0.00034 -0.16098 0.00008 0.12082 0.00018 116 4XX 0.00029 0.02390 -0.00026 -0.16810 0.00030 117 4YY -0.00041 -0.04630 0.00056 0.00760 0.00065 118 4ZZ 0.00016 0.02667 -0.00033 0.14072 -0.00089 119 4XY 0.05409 0.00002 0.55428 -0.00053 -0.09346 120 4XZ -0.00022 0.03365 0.00042 0.09719 -0.00074 121 4YZ -0.06916 -0.00009 -0.45057 0.00046 0.10977 122 16 C 1S 0.00350 0.00072 0.00491 -0.00396 0.01357 123 2S 0.07550 0.25210 -0.11737 0.15395 0.24446 124 2PX -0.01272 0.01372 0.08006 0.03151 0.04065 125 2PY 0.18439 0.00990 -0.04683 0.14479 0.01609 126 2PZ 0.01212 0.00937 -0.05709 -0.04744 0.03081 127 3S 0.41223 -0.23565 0.03683 0.15172 -0.16159 128 3PX 0.33788 0.07378 -0.07320 0.11512 -0.42797 129 3PY 0.94866 -0.07279 0.17279 -0.47270 0.66614 130 3PZ 0.26535 -0.16822 0.02721 -0.25792 0.14595 131 4XX -0.03697 -0.11239 0.03658 -0.03060 -0.05100 132 4YY 0.06261 -0.01240 -0.08699 -0.14444 0.02688 133 4ZZ -0.02081 0.10247 0.01324 0.19516 0.01908 134 4XY 0.26819 -0.03927 -0.05305 -0.05436 0.12731 135 4XZ 0.17972 0.05330 -0.11684 -0.13469 0.05946 136 4YZ -0.04285 0.17464 -0.00046 0.28991 0.05564 137 17 C 1S -0.00347 0.00068 -0.00494 -0.00408 -0.01349 138 2S -0.07553 0.25154 0.11722 0.15122 -0.24667 139 2PX 0.01237 0.01378 -0.07994 0.03115 -0.04004 140 2PY 0.18489 -0.00969 -0.04716 -0.14458 0.01705 141 2PZ -0.01158 0.00924 0.05687 -0.04784 -0.03070 142 3S -0.41272 -0.23345 -0.03600 0.15623 0.15810 143 3PX -0.33860 0.07189 0.07317 0.11724 0.42589 144 3PY 0.94778 0.07379 0.17357 0.47704 0.66058 145 3PZ -0.26427 -0.16685 -0.02711 -0.25866 -0.14289 146 4XX 0.03646 -0.11228 -0.03634 -0.03011 0.05178 147 4YY -0.06161 -0.01220 0.08657 -0.14425 -0.02615 148 4ZZ 0.02020 0.10227 -0.01302 0.19467 -0.02068 149 4XY 0.26789 0.03962 -0.05305 0.05570 0.12579 150 4XZ -0.17892 0.05318 0.11647 -0.13512 -0.05997 151 4YZ -0.04211 -0.17475 -0.00068 -0.28969 0.05872 152 18 H 1S -0.00024 -0.02458 0.00004 -0.09217 0.00093 153 2S -0.00012 -0.01433 0.00003 -0.01815 -0.00002 154 19 H 1S 0.30723 -0.15484 -0.00015 -0.37305 0.21935 155 2S 0.23963 0.01148 0.04293 -0.15527 0.20651 156 20 H 1S -0.30614 -0.15519 -0.00036 -0.37485 -0.21494 157 2S -0.23932 0.01161 -0.04311 -0.15707 -0.20448 158 21 H 1S 0.00002 -0.11105 -0.00001 0.07176 0.00044 159 2S 0.00032 -0.09804 -0.00012 -0.06337 0.00056 160 22 O 1S 0.01893 -0.00804 0.02563 -0.00948 -0.00038 161 2S 0.03491 0.07656 -0.16514 -0.07341 -0.03271 162 2PX -0.00776 0.02304 0.19900 -0.00834 -0.03834 163 2PY 0.21110 -0.02325 0.23289 0.02877 0.02776 164 2PZ -0.05684 -0.04409 -0.16126 -0.01297 0.00399 165 3S -0.43513 -0.03374 -0.04650 0.33527 0.08729 166 3PX -0.04918 0.11732 -0.25668 0.04639 -0.01701 167 3PY -0.30339 0.02346 -0.21508 -0.22873 -0.15533 168 3PZ 0.18528 0.02097 0.19887 0.04575 0.03145 169 4XX -0.08897 -0.05322 -0.07996 0.00604 -0.02551 170 4YY 0.44906 0.01540 0.18468 -0.01237 0.09184 171 4ZZ -0.25648 0.04336 -0.08535 -0.05397 -0.05775 172 4XY -0.25106 -0.05031 0.17935 -0.03948 -0.10156 173 4XZ 0.17804 0.05472 -0.08283 0.05698 0.07555 174 4YZ 0.11462 -0.04833 -0.14687 0.04492 0.08073 175 23 O 1S -0.01892 -0.00810 -0.02563 -0.00949 0.00051 176 2S -0.03447 0.07595 0.16507 -0.07372 0.03051 177 2PX 0.00792 0.02303 -0.19916 -0.00796 0.03761 178 2PY 0.21123 0.02357 0.23262 -0.02865 0.02736 179 2PZ 0.05701 -0.04392 0.16145 -0.01305 -0.00327 180 3S 0.43399 -0.03087 0.04659 0.33620 -0.08501 181 3PX 0.04845 0.11800 0.25687 0.04665 0.01747 182 3PY -0.30376 -0.02360 -0.21460 0.22789 -0.15603 183 3PZ -0.18544 0.02028 -0.19893 0.04545 -0.03280 184 4XX 0.08920 -0.05327 0.07992 0.00593 0.02555 185 4YY -0.44925 0.01454 -0.18444 -0.01315 -0.09268 186 4ZZ 0.25673 0.04380 0.08506 -0.05340 0.05810 187 4XY -0.25097 0.04986 0.17949 0.03840 -0.10200 188 4XZ -0.17801 0.05458 0.08297 0.05640 -0.07722 189 4YZ 0.11370 0.04840 -0.14710 -0.04433 0.08078 141 142 143 144 145 V V V V V Eigenvalues -- 1.99432 2.01699 2.02782 2.02906 2.07053 1 1 C 1S 0.02100 -0.01558 0.00079 0.01103 -0.00304 2 2S -0.00671 -0.44126 -0.06321 -0.21126 -0.33682 3 2PX -0.02881 -0.01317 -0.03342 -0.15783 0.15067 4 2PY 0.08361 0.07226 0.01378 0.05984 0.11799 5 2PZ -0.06392 0.04932 0.01979 0.13473 -0.18016 6 3S -0.55677 1.12454 0.05621 0.70208 0.28159 7 3PX 0.22153 -0.13561 -0.01447 0.56105 -0.33028 8 3PY -0.05658 -0.56614 0.01405 -0.68059 -0.13653 9 3PZ 0.22553 -0.11504 0.05908 -0.03069 0.04902 10 4XX 0.02583 0.07960 0.03819 0.21696 -0.23583 11 4YY -0.00156 -0.09160 0.01308 -0.13874 0.01422 12 4ZZ -0.03475 0.04335 -0.03287 -0.04491 0.19228 13 4XY -0.03258 0.10583 0.02454 -0.31391 0.14758 14 4XZ -0.16112 -0.01340 -0.05006 -0.11494 -0.00317 15 4YZ -0.06027 0.10167 0.01938 0.13275 0.00602 16 2 H 1S 0.07847 0.07883 -0.00125 0.16553 0.00158 17 2S 0.06493 0.09453 -0.03803 0.16788 -0.05056 18 3 C 1S -0.00881 0.01725 0.00392 0.01272 -0.00984 19 2S -0.11849 0.06653 0.08883 0.56733 -0.21889 20 2PX 0.04112 0.06276 0.02048 0.05458 -0.02106 21 2PY -0.02843 -0.08303 -0.03336 -0.09023 -0.02166 22 2PZ 0.00697 -0.02318 -0.01310 -0.17279 0.06342 23 3S 0.24573 -0.52657 -0.18981 -1.97951 0.04857 24 3PX -0.05130 -0.10472 -0.00923 -0.39493 0.17928 25 3PY 0.06175 0.03417 -0.01883 0.86912 -0.03680 26 3PZ -0.19281 0.23411 0.01330 0.93960 -0.31355 27 4XX -0.07142 0.29053 0.08294 -0.01894 -0.12733 28 4YY -0.05778 -0.10161 -0.07517 0.11672 -0.05717 29 4ZZ 0.11204 -0.10140 0.00534 -0.11461 0.17791 30 4XY 0.09989 0.13878 0.06185 -0.05655 0.09685 31 4XZ 0.05262 0.12078 0.06555 0.06146 -0.08466 32 4YZ -0.12779 -0.12897 -0.01206 -0.09921 -0.30206 33 4 H 1S 0.09409 0.19050 0.06323 0.02263 0.16437 34 2S -0.03479 -0.08100 0.02059 -0.31833 0.09405 35 5 C 1S -0.00879 0.01724 0.00365 -0.01282 -0.00985 36 2S -0.11821 0.06655 0.07650 -0.56938 -0.21895 37 2PX 0.04115 0.06281 0.01929 -0.05498 -0.02113 38 2PY 0.02731 0.08323 0.03155 -0.09111 0.02177 39 2PZ 0.00666 -0.02317 -0.00933 0.17304 0.06347 40 3S 0.24526 -0.52725 -0.14648 1.98439 0.04907 41 3PX -0.05221 -0.10514 -0.00049 0.39496 0.17980 42 3PY -0.05916 -0.03453 0.03716 0.86848 0.03684 43 3PZ -0.18948 0.23426 -0.00749 -0.93942 -0.31459 44 4XX -0.07164 0.29043 0.08340 0.01713 -0.12727 45 4YY -0.05812 -0.10159 -0.07764 -0.11473 -0.05739 46 4ZZ 0.11270 -0.10136 0.00770 0.11407 0.17802 47 4XY -0.09930 -0.13882 -0.06311 -0.05520 -0.09707 48 4XZ 0.05182 0.12114 0.06417 -0.06317 -0.08443 49 4YZ 0.12697 0.12909 0.01001 -0.09985 0.30206 50 6 H 1S 0.09280 0.19068 0.06283 -0.02432 0.16474 51 2S -0.03496 -0.08117 0.02744 0.31766 0.09427 52 7 C 1S 0.02081 -0.01560 0.00059 -0.01101 -0.00303 53 2S -0.00950 -0.44164 -0.05809 0.21264 -0.33608 54 2PX -0.02893 -0.01314 -0.02999 0.15831 0.15090 55 2PY -0.08427 -0.07225 -0.01242 0.06027 -0.11763 56 2PZ -0.06366 0.04933 0.01686 -0.13480 -0.18033 57 3S -0.54740 1.12537 0.03926 -0.70376 0.27972 58 3PX 0.22148 -0.13567 -0.02642 -0.55977 -0.33079 59 3PY 0.05448 0.56716 -0.02897 -0.68033 0.13609 60 3PZ 0.22522 -0.11485 0.05950 0.02833 0.04917 61 4XX 0.02557 0.07976 0.03347 -0.21739 -0.23553 62 4YY 0.00064 -0.09196 0.01591 0.13829 0.01349 63 4ZZ -0.03647 0.04355 -0.03178 0.04557 0.19257 64 4XY 0.03384 -0.10606 -0.03125 -0.31341 -0.14805 65 4XZ -0.16097 -0.01330 -0.04766 0.11562 -0.00296 66 4YZ 0.06117 -0.10201 -0.01653 0.13306 -0.00608 67 8 H 1S 0.07509 0.07935 -0.00457 -0.16522 0.00223 68 2S 0.06411 0.09458 -0.04156 -0.16717 -0.05078 69 9 C 1S 0.00951 0.01248 -0.00604 0.01285 -0.00686 70 2S -0.08127 -0.02558 -0.13911 -0.42858 0.32490 71 2PX -0.00419 0.05969 0.05851 0.22415 -0.02659 72 2PY 0.01061 -0.01233 0.02041 -0.01884 -0.12090 73 2PZ -0.03047 -0.01150 -0.01048 -0.09467 0.08805 74 3S 0.08418 -0.39087 0.14827 0.00049 -0.11330 75 3PX -0.13740 0.17734 -0.22359 -0.61309 0.30819 76 3PY 0.00645 -0.01049 -0.04161 -0.06094 0.25549 77 3PZ -0.01261 0.06546 -0.01633 -0.42145 0.05426 78 4XX -0.03179 0.09677 0.04972 0.02671 0.15273 79 4YY 0.09133 0.06065 -0.01886 -0.10578 -0.22033 80 4ZZ -0.05047 -0.13454 -0.03455 0.11856 0.04219 81 4XY -0.12190 -0.00904 -0.04446 0.13333 0.18724 82 4XZ -0.20056 0.01475 -0.05370 -0.27408 0.20229 83 4YZ -0.03217 0.20646 -0.02482 0.26687 0.24697 84 10 C 1S 0.00948 0.01247 -0.00629 -0.01270 -0.00686 85 2S -0.08204 -0.02578 -0.12974 0.43135 0.32536 86 2PX -0.00379 0.05979 0.05357 -0.22534 -0.02685 87 2PY -0.01117 0.01241 -0.02074 -0.01854 0.12096 88 2PZ -0.03034 -0.01152 -0.00842 0.09471 0.08813 89 3S 0.08605 -0.39103 0.14805 -0.00421 -0.11379 90 3PX -0.14014 0.17728 -0.20964 0.61738 0.30846 91 3PY -0.00220 0.01037 0.03967 -0.06109 -0.25618 92 3PZ -0.01532 0.06555 -0.00694 0.42168 0.05465 93 4XX -0.03187 0.09678 0.04912 -0.02850 0.15278 94 4YY 0.09131 0.06056 -0.01650 0.10666 -0.22059 95 4ZZ -0.05025 -0.13445 -0.03709 -0.11757 0.04238 96 4XY 0.12035 0.00914 0.04751 0.13272 -0.18681 97 4XZ -0.20158 0.01509 -0.04777 0.27481 0.20295 98 4YZ 0.03243 -0.20658 0.03058 0.26647 -0.24676 99 11 H 1S 0.02134 0.21945 -0.03917 -0.04957 0.11521 100 2S -0.03174 0.02250 0.02254 -0.18058 -0.00344 101 12 H 1S 0.17333 -0.07610 0.03639 -0.16365 -0.31943 102 2S -0.02114 0.00243 0.06871 -0.17714 -0.01281 103 13 H 1S 0.02043 0.21947 -0.03791 0.05025 0.11527 104 2S -0.03170 0.02243 0.02624 0.18013 -0.00351 105 14 H 1S 0.17246 -0.07597 0.04001 0.16336 -0.31925 106 2S -0.02275 0.00241 0.07289 0.17570 -0.01277 107 15 C 1S -0.03452 0.01469 -0.05085 0.00054 -0.02309 108 2S -0.13497 0.10418 -0.09124 0.00100 -0.08905 109 2PX 0.05071 -0.07517 0.11921 -0.00123 0.01959 110 2PY 0.00005 0.00003 0.00078 0.06441 0.00007 111 2PZ -0.00088 -0.03327 -0.14990 0.00163 0.00122 112 3S 0.74942 -0.66021 1.60652 -0.01710 0.54217 113 3PX -0.12740 -0.70973 -0.08370 0.00048 0.44176 114 3PY -0.00008 0.00017 -0.00025 -0.03051 -0.00006 115 3PZ -0.36964 -0.53854 -0.32838 0.00324 0.24989 116 4XX 0.14534 0.32243 0.15161 -0.00149 -0.11779 117 4YY -0.27917 -0.03750 -0.11974 0.00112 -0.08545 118 4ZZ 0.12593 -0.28997 0.01067 -0.00008 0.19569 119 4XY -0.00019 0.00014 -0.00123 -0.10091 -0.00009 120 4XZ 0.10458 0.03880 0.28406 -0.00294 0.05893 121 4YZ 0.00011 0.00013 0.00028 0.02509 -0.00015 122 16 C 1S -0.01170 0.00925 0.00857 0.00570 0.00510 123 2S 0.15447 0.12515 0.30101 0.17927 0.19594 124 2PX -0.15841 0.04972 0.04413 0.02095 -0.02178 125 2PY 0.04534 -0.06714 0.26905 -0.00550 0.05634 126 2PZ 0.04241 -0.00999 0.06997 0.06936 0.03437 127 3S 0.66148 -0.57299 -0.22236 -0.94950 -0.15208 128 3PX 0.31610 -0.13660 -0.17937 0.59985 0.12956 129 3PY -0.65241 0.22056 -0.24413 -0.40960 -0.18731 130 3PZ -0.25591 -0.23927 0.01322 -0.84756 -0.27847 131 4XX -0.08082 -0.06961 0.33091 0.02557 -0.04017 132 4YY 0.01001 0.18892 -0.46421 0.00926 -0.03210 133 4ZZ 0.07779 -0.19466 0.17553 -0.09551 0.03625 134 4XY -0.19358 0.05165 0.11393 -0.02971 -0.02221 135 4XZ 0.22342 -0.15254 -0.04497 -0.15142 -0.13005 136 4YZ 0.26040 0.06094 -0.18520 -0.05106 0.08895 137 17 C 1S -0.01181 0.00922 0.00848 -0.00590 0.00509 138 2S 0.15336 0.12424 0.29744 -0.18552 0.19529 139 2PX -0.15860 0.04947 0.04396 -0.02200 -0.02191 140 2PY -0.04545 0.06704 -0.26896 0.00021 -0.05640 141 2PZ 0.04239 -0.01002 0.06819 -0.07094 0.03419 142 3S 0.66194 -0.56860 -0.20462 0.95485 -0.14885 143 3PX 0.31895 -0.13709 -0.19264 -0.59594 0.12796 144 3PY 0.65643 -0.22220 0.23650 -0.41460 0.18622 145 3PZ -0.25794 -0.23783 0.03098 0.84685 -0.27676 146 4XX -0.08069 -0.06955 0.33040 -0.03253 -0.04014 147 4YY 0.01037 0.18906 -0.46472 0.00071 -0.03192 148 4ZZ 0.07711 -0.19464 0.17775 0.09165 0.03627 149 4XY 0.19409 -0.05159 -0.11425 -0.02707 0.02225 150 4XZ 0.22285 -0.15206 -0.04222 0.15260 -0.12949 151 4YZ -0.25993 -0.06055 0.18340 -0.05534 -0.08928 152 18 H 1S -0.12642 0.47013 -0.16801 0.00186 -0.34515 153 2S 0.10063 0.25229 -0.04961 0.00058 -0.05262 154 19 H 1S -0.40912 -0.00601 0.24011 -0.12458 -0.15254 155 2S -0.29635 0.10290 -0.10832 -0.27347 -0.09843 156 20 H 1S -0.41059 -0.00566 0.24253 0.11891 -0.15228 157 2S -0.29780 0.10310 -0.10262 0.27558 -0.09806 158 21 H 1S -0.28724 -0.33713 -0.45600 0.00466 0.07927 159 2S -0.18200 -0.17723 -0.18592 0.00179 0.12468 160 22 O 1S -0.01187 -0.01224 0.02770 0.00501 -0.00092 161 2S 0.43021 -0.26220 0.27052 0.19809 0.12775 162 2PX 0.12016 -0.09722 -0.23840 -0.01178 0.02285 163 2PY -0.08100 0.03016 -0.05175 -0.07711 -0.01157 164 2PZ -0.11674 -0.08469 0.10808 -0.05032 0.07603 165 3S -0.69020 0.78051 -1.00842 -0.74381 -0.19745 166 3PX -0.10925 0.29495 0.41076 -0.13249 -0.03482 167 3PY 0.04335 -0.19637 0.39147 0.19739 0.03412 168 3PZ 0.22987 0.28893 -0.14795 0.15486 -0.21643 169 4XX -0.03197 -0.09300 0.01522 0.05443 -0.01083 170 4YY 0.13215 -0.12564 0.05368 0.01867 0.06620 171 4ZZ 0.02926 0.08249 0.10298 0.02676 -0.02834 172 4XY -0.10789 -0.18766 -0.21074 0.01208 0.00014 173 4XZ 0.18664 0.02569 -0.02140 0.06332 -0.02962 174 4YZ -0.05469 -0.25432 0.04971 -0.01357 0.12292 175 23 O 1S -0.01185 -0.01226 0.02759 -0.00562 -0.00094 176 2S 0.43076 -0.26288 0.26654 -0.20339 0.12692 177 2PX 0.12044 -0.09741 -0.23797 0.01696 0.02269 178 2PY 0.08133 -0.03026 0.05010 -0.07817 0.01135 179 2PZ -0.11678 -0.08464 0.10914 0.04773 0.07618 180 3S -0.69193 0.78260 -0.99296 0.76454 -0.19499 181 3PX -0.10949 0.29559 0.41332 0.12354 -0.03419 182 3PY -0.04457 0.19681 -0.38740 0.20596 -0.03338 183 3PZ 0.22978 0.28893 -0.15154 -0.15091 -0.21689 184 4XX -0.03192 -0.09313 0.01400 -0.05455 -0.01100 185 4YY 0.13186 -0.12601 0.05328 -0.01970 0.06619 186 4ZZ 0.02969 0.08268 0.10250 -0.02920 -0.02852 187 4XY 0.10724 0.18779 0.21070 0.00778 -0.00021 188 4XZ 0.18637 0.02592 -0.02262 -0.06249 -0.02958 189 4YZ 0.05518 0.25408 -0.04987 -0.01230 -0.12298 146 147 148 149 150 V V V V V Eigenvalues -- 2.09495 2.12021 2.15214 2.17242 2.19876 1 1 C 1S -0.02955 0.00283 -0.00064 -0.02493 0.01609 2 2S -0.59006 -0.11430 0.22917 -0.22569 -0.11665 3 2PX 0.03592 -0.08808 -0.03191 0.04309 -0.01567 4 2PY 0.05600 0.04274 -0.06147 -0.06212 0.10276 5 2PZ 0.01370 0.12552 0.03434 0.04549 -0.02950 6 3S 1.82595 0.31032 -0.25056 0.97819 -0.02575 7 3PX -0.00316 -0.12675 0.00647 -0.28311 0.38833 8 3PY -1.02147 -0.06542 0.32926 0.07620 -0.40176 9 3PZ 0.27211 0.05316 -0.09945 -0.34648 0.31519 10 4XX 0.27822 0.12724 -0.09874 0.03647 -0.02313 11 4YY -0.29918 0.01100 0.08860 -0.10844 -0.12297 12 4ZZ 0.09473 -0.13352 -0.04478 0.08477 0.14170 13 4XY -0.07418 -0.03860 -0.05393 -0.02059 -0.15222 14 4XZ 0.06902 -0.05250 0.02079 0.26246 -0.09297 15 4YZ -0.11458 -0.04452 0.00706 0.20695 -0.23802 16 2 H 1S 0.20675 -0.05708 -0.10539 -0.04605 0.13453 17 2S 0.21404 -0.00822 -0.09345 -0.17655 0.15583 18 3 C 1S 0.02594 0.01819 0.00520 0.00461 0.00505 19 2S 0.13248 0.54363 0.15328 0.26803 0.03408 20 2PX -0.03260 -0.00698 -0.00884 -0.00491 -0.04910 21 2PY -0.06702 -0.19033 -0.02309 -0.03892 -0.02248 22 2PZ 0.01097 -0.05214 -0.03029 -0.12378 0.08644 23 3S -1.17860 -0.63474 0.05863 -0.51152 -0.70353 24 3PX -0.12348 -0.03342 0.02086 0.01379 -0.18667 25 3PY -0.08393 0.24279 0.06863 -0.07550 0.33839 26 3PZ 0.45350 0.37807 0.07915 0.11236 0.07153 27 4XX 0.06205 0.23601 0.06839 -0.04912 -0.23670 28 4YY 0.06315 -0.29393 -0.04352 0.09312 -0.05034 29 4ZZ -0.11306 0.08113 -0.01376 -0.00826 0.20446 30 4XY 0.05273 0.00720 -0.07753 0.20278 0.16203 31 4XZ 0.27097 -0.03305 -0.08529 0.24485 -0.04701 32 4YZ -0.16808 0.11635 0.10832 0.09753 -0.02807 33 4 H 1S 0.26696 -0.09291 -0.11979 0.15375 -0.02517 34 2S -0.09532 -0.05107 -0.00045 0.03306 -0.04784 35 5 C 1S 0.02592 0.01819 0.00519 -0.00454 -0.00503 36 2S 0.13297 0.54340 0.15264 -0.26833 -0.03292 37 2PX -0.03259 -0.00713 -0.00881 0.00481 0.04909 38 2PY 0.06694 0.19026 0.02294 -0.03882 -0.02209 39 2PZ 0.01063 -0.05182 -0.02988 0.12409 -0.08664 40 3S -1.17884 -0.63577 0.05889 0.50723 0.70282 41 3PX -0.12359 -0.03340 0.02022 -0.01391 0.18678 42 3PY 0.08496 -0.24234 -0.06939 -0.07462 0.33804 43 3PZ 0.45379 0.37816 0.07973 -0.11129 -0.07105 44 4XX 0.06184 0.23574 0.06823 0.04951 0.23707 45 4YY 0.06330 -0.29402 -0.04377 -0.09287 0.04962 46 4ZZ -0.11289 0.08141 -0.01357 0.00772 -0.20407 47 4XY -0.05296 -0.00707 0.07830 0.20222 0.16220 48 4XZ 0.27143 -0.03307 -0.08616 -0.24387 0.04704 49 4YZ 0.16777 -0.11646 -0.10804 0.09826 -0.02818 50 6 H 1S 0.26711 -0.09293 -0.12056 -0.15246 0.02495 51 2S -0.09504 -0.05084 -0.00086 -0.03313 0.04788 52 7 C 1S -0.02963 0.00276 -0.00052 0.02471 -0.01604 53 2S -0.59133 -0.11527 0.22967 0.22254 0.11678 54 2PX 0.03611 -0.08809 -0.03222 -0.04275 0.01556 55 2PY -0.05597 -0.04304 0.06102 -0.06236 0.10268 56 2PZ 0.01387 0.12547 0.03427 -0.04562 0.02971 57 3S 1.83049 0.31251 -0.25402 -0.96832 0.02475 58 3PX -0.00398 -0.12719 0.00776 0.28192 -0.38867 59 3PY 1.02106 0.06634 -0.32824 0.08023 -0.40259 60 3PZ 0.27124 0.05377 -0.09763 0.34673 -0.31528 61 4XX 0.27813 0.12715 -0.09883 -0.03561 0.02253 62 4YY -0.29878 0.01089 0.08907 0.10745 0.12353 63 4ZZ 0.09467 -0.13341 -0.04508 -0.08440 -0.14164 64 4XY 0.07412 0.03859 0.05413 -0.02081 -0.15214 65 4XZ 0.06967 -0.05252 0.01974 -0.26258 0.09318 66 4YZ 0.11379 0.04491 -0.00612 0.20708 -0.23825 67 8 H 1S 0.20590 -0.05716 -0.10515 0.04641 -0.13487 68 2S 0.21349 -0.00805 -0.09252 0.17716 -0.15610 69 9 C 1S 0.02576 -0.00245 -0.00949 -0.00212 0.01357 70 2S -0.10182 -0.21526 0.04045 -0.12304 0.18858 71 2PX 0.10592 0.03930 -0.05111 0.03514 -0.01062 72 2PY 0.00192 0.03632 0.00777 0.05617 -0.04289 73 2PZ -0.06906 -0.00630 0.00077 -0.01095 -0.02840 74 3S -0.57631 0.20819 0.11371 0.10257 -0.80685 75 3PX -0.00872 -0.03004 0.05008 0.03049 -0.04814 76 3PY -0.00788 -0.06460 -0.03904 -0.18964 0.28826 77 3PZ -0.39575 0.35276 0.15474 -0.05427 0.04839 78 4XX -0.08620 0.38149 0.00143 -0.06864 0.07192 79 4YY 0.14944 0.04958 -0.02958 -0.08366 0.02326 80 4ZZ 0.01765 -0.41978 -0.01403 0.17998 -0.13208 81 4XY -0.18674 0.03297 0.05231 0.19988 -0.12569 82 4XZ 0.06119 -0.13733 -0.00218 0.07046 -0.20564 83 4YZ -0.14079 0.22342 0.02166 0.08781 -0.13752 84 10 C 1S 0.02580 -0.00248 -0.00953 0.00224 -0.01360 85 2S -0.10149 -0.21523 0.03987 0.12344 -0.18893 86 2PX 0.10594 0.03937 -0.05102 -0.03471 0.01050 87 2PY -0.00212 -0.03621 -0.00760 0.05641 -0.04307 88 2PZ -0.06899 -0.00634 0.00070 0.01075 0.02849 89 3S -0.57810 0.20794 0.11580 -0.10617 0.80806 90 3PX -0.00790 -0.03067 0.04905 -0.02935 0.04783 91 3PY 0.00854 0.06476 0.03881 -0.18972 0.28828 92 3PZ -0.39627 0.35304 0.15499 0.05296 -0.04763 93 4XX -0.08650 0.38163 0.00196 0.06846 -0.07215 94 4YY 0.14950 0.04959 -0.02944 0.08412 -0.02324 95 4ZZ 0.01793 -0.42000 -0.01470 -0.17998 0.13223 96 4XY 0.18582 -0.03257 -0.05139 0.19996 -0.12562 97 4XZ 0.06088 -0.13689 -0.00250 -0.06958 0.20517 98 4YZ 0.14079 -0.22341 -0.02127 0.08771 -0.13785 99 11 H 1S -0.10177 0.37424 0.02637 -0.08591 0.10774 100 2S -0.05687 0.02328 0.07085 0.02108 0.06798 101 12 H 1S 0.19733 -0.17358 -0.04702 0.07776 -0.16920 102 2S 0.10662 -0.03919 -0.07087 -0.07997 0.06052 103 13 H 1S -0.10175 0.37431 0.02645 0.08602 -0.10743 104 2S -0.05679 0.02356 0.07054 -0.02121 -0.06791 105 14 H 1S 0.19738 -0.17378 -0.04721 -0.07774 0.16919 106 2S 0.10630 -0.03923 -0.07062 0.08041 -0.06077 107 15 C 1S -0.00748 -0.00346 0.01160 -0.00004 0.00000 108 2S -0.04835 -0.28177 0.48246 -0.00120 -0.00022 109 2PX -0.02546 -0.07681 0.07817 -0.00026 -0.00005 110 2PY 0.00007 0.00001 -0.00008 -0.05719 -0.01051 111 2PZ 0.00720 0.03052 -0.05321 0.00008 0.00000 112 3S 0.21743 0.50174 -0.63136 0.00171 0.00053 113 3PX 0.57773 0.77448 -0.44568 0.00183 0.00049 114 3PY -0.00026 -0.00013 -0.00008 0.08351 -0.01245 115 3PZ 0.66321 0.46159 0.47076 -0.00012 0.00015 116 4XX -0.22461 -0.19232 0.20049 -0.00056 0.00028 117 4YY -0.02409 0.11701 -0.30159 0.00070 0.00022 118 4ZZ 0.26210 0.12070 0.08918 -0.00007 -0.00046 119 4XY -0.00007 0.00006 -0.00024 -0.06428 -0.26320 120 4XZ 0.14666 -0.07483 0.62937 -0.00121 -0.00010 121 4YZ 0.00000 0.00015 -0.00033 -0.18916 -0.31067 122 16 C 1S 0.01670 0.00293 -0.03118 -0.01125 0.02912 123 2S 0.25389 -0.01323 -0.58102 -0.24375 0.73059 124 2PX 0.08402 -0.00365 -0.00652 -0.19949 -0.01059 125 2PY -0.01773 -0.02469 -0.23568 0.01254 -0.00184 126 2PZ -0.01554 -0.01798 -0.09618 0.02587 0.12572 127 3S -0.68185 -0.13178 0.64422 0.81642 -2.30053 128 3PX -0.24810 0.02311 -0.30546 0.60783 0.13432 129 3PY 0.15343 0.12994 0.47731 -0.37168 -0.65398 130 3PZ -0.13840 0.10644 0.40333 0.14318 -0.77843 131 4XX -0.11891 -0.07011 0.12956 -0.02893 -0.23150 132 4YY 0.05730 -0.02720 0.22379 0.00730 0.02920 133 4ZZ 0.01710 0.11038 -0.37249 0.11245 0.13259 134 4XY 0.01727 0.00782 0.03193 -0.12941 -0.07841 135 4XZ -0.23324 0.06121 -0.07708 0.35590 0.04345 136 4YZ 0.03955 -0.01583 0.05234 -0.13035 -0.13755 137 17 C 1S 0.01662 0.00289 -0.03112 0.01150 -0.02913 138 2S 0.25206 -0.01331 -0.57954 0.24732 -0.73106 139 2PX 0.08358 -0.00379 -0.00584 0.19968 0.01043 140 2PY 0.01765 0.02464 0.23572 0.01175 -0.00162 141 2PZ -0.01577 -0.01792 -0.09592 -0.02558 -0.12573 142 3S -0.67522 -0.13067 0.63933 -0.82307 2.30095 143 3PX -0.24798 0.02364 -0.30659 -0.60734 -0.13384 144 3PY -0.15434 -0.13004 -0.47868 -0.37089 -0.65511 145 3PZ -0.13597 0.10665 0.40132 -0.14632 0.77826 146 4XX -0.11865 -0.07032 0.12950 0.02798 0.23196 147 4YY 0.05738 -0.02715 0.22392 -0.00761 -0.02909 148 4ZZ 0.01709 0.11056 -0.37294 -0.11126 -0.13302 149 4XY -0.01683 -0.00770 -0.03236 -0.12927 -0.07835 150 4XZ -0.23261 0.06148 -0.07841 -0.35648 -0.04290 151 4YZ -0.03922 0.01598 -0.05224 -0.13057 -0.13742 152 18 H 1S -0.45780 -0.28981 -0.21984 -0.00006 0.00000 153 2S -0.18415 -0.22755 0.00026 -0.00027 -0.00016 154 19 H 1S -0.01172 0.03043 0.04121 -0.08195 0.04584 155 2S 0.16490 0.11112 0.19237 -0.21564 -0.17350 156 20 H 1S -0.01172 0.03038 0.04157 0.08170 -0.04543 157 2S 0.16512 0.11101 0.19273 0.21540 0.17350 158 21 H 1S 0.21996 0.27942 -0.30645 0.00089 -0.00001 159 2S 0.28195 0.26293 0.09254 0.00025 0.00017 160 22 O 1S -0.00358 0.00384 -0.00876 0.00861 0.01350 161 2S -0.04921 0.04751 0.24178 -0.30032 0.03143 162 2PX -0.03478 0.07024 -0.06859 -0.14757 -0.06987 163 2PY -0.01823 0.01840 -0.13367 0.07920 0.04100 164 2PZ 0.09018 0.04333 0.06245 0.04418 0.01337 165 3S 0.13875 -0.24069 -0.35028 0.39404 -0.58067 166 3PX 0.04441 -0.14072 -0.12402 0.33784 -0.08159 167 3PY 0.04506 0.08611 0.17891 -0.07210 0.04995 168 3PZ -0.26184 -0.25546 0.05405 -0.03233 0.10986 169 4XX 0.10533 0.06281 0.25659 0.03196 -0.04877 170 4YY 0.00552 0.06036 -0.00058 -0.08889 0.06171 171 4ZZ -0.15724 -0.09832 -0.22752 -0.00958 0.03925 172 4XY 0.10811 0.15296 0.04600 -0.03857 -0.20108 173 4XZ 0.00842 -0.04030 0.10701 -0.12227 -0.17752 174 4YZ 0.15739 0.12258 0.07275 -0.07728 -0.18633 175 23 O 1S -0.00361 0.00385 -0.00877 -0.00859 -0.01348 176 2S -0.05020 0.04729 0.24312 0.29886 -0.03127 177 2PX -0.03502 0.07012 -0.06808 0.14772 0.06995 178 2PY 0.01800 -0.01851 0.13382 0.07872 0.04106 179 2PZ 0.09025 0.04334 0.06235 -0.04418 -0.01330 180 3S 0.14179 -0.24039 -0.35304 -0.39124 0.58001 181 3PX 0.04564 -0.14038 -0.12552 -0.33678 0.08141 182 3PY -0.04432 -0.08583 -0.17931 -0.07150 0.04970 183 3PZ -0.26213 -0.25550 0.05432 0.03134 -0.11013 184 4XX 0.10537 0.06294 0.25653 -0.03248 0.04942 185 4YY 0.00532 0.06040 -0.00001 0.08886 -0.06146 186 4ZZ -0.15751 -0.09854 -0.22766 0.00985 -0.03998 187 4XY -0.10812 -0.15277 -0.04596 -0.03870 -0.20160 188 4XZ 0.00848 -0.04054 0.10732 0.12193 0.17758 189 4YZ -0.15718 -0.12224 -0.07269 -0.07711 -0.18646 151 152 153 154 155 V V V V V Eigenvalues -- 2.24158 2.24886 2.28819 2.29745 2.31931 1 1 C 1S -0.01727 -0.00619 0.01537 0.00804 0.00242 2 2S -0.33716 -0.29133 0.03602 -0.16196 -0.02288 3 2PX -0.00006 -0.06417 -0.01898 -0.00217 0.01693 4 2PY 0.04007 0.08942 0.01545 0.03102 -0.01174 5 2PZ 0.02004 0.11715 0.03076 0.01240 -0.05582 6 3S 0.95028 1.22372 -0.77948 0.17734 -0.19725 7 3PX -0.39189 0.41703 -0.39673 -0.34673 -0.17427 8 3PY -0.10648 -0.93339 0.54355 0.11860 0.10092 9 3PZ 0.02518 0.05707 -0.36588 -0.06115 -0.06918 10 4XX -0.21127 0.12767 -0.16137 0.02726 0.40749 11 4YY 0.17524 -0.07105 0.13294 0.26299 -0.07879 12 4ZZ 0.06474 -0.01349 0.02574 -0.24396 -0.32542 13 4XY 0.13854 -0.14881 0.24852 0.23831 0.30643 14 4XZ -0.01645 0.00775 -0.15624 -0.10873 -0.15533 15 4YZ 0.16734 -0.12853 0.07734 0.11611 -0.10844 16 2 H 1S -0.15923 0.09228 -0.08777 -0.15148 0.08048 17 2S -0.06805 0.27399 -0.12976 -0.08870 -0.06834 18 3 C 1S 0.00879 0.02930 -0.00085 0.00182 -0.01547 19 2S 0.29627 0.26813 -0.03907 0.31638 -0.28826 20 2PX -0.01373 0.02915 -0.01877 0.05424 0.05145 21 2PY -0.11313 0.03390 0.00018 -0.03998 0.14858 22 2PZ -0.03843 -0.01124 0.03995 -0.11038 0.05600 23 3S -0.68275 -2.16070 0.61032 -0.23790 0.36553 24 3PX 0.08188 -0.53421 0.56614 0.11968 0.16510 25 3PY -0.05092 0.94886 -0.05958 0.10973 -0.13991 26 3PZ 0.17968 0.97350 -0.21922 0.25388 -0.21766 27 4XX 0.22429 0.00801 0.17282 0.21760 -0.03017 28 4YY -0.22649 -0.05369 0.00943 -0.07538 0.23842 29 4ZZ 0.00068 0.03105 -0.18697 -0.18692 -0.24810 30 4XY 0.07029 0.00940 -0.10037 0.12167 0.18128 31 4XZ 0.05672 0.02721 -0.39412 -0.23849 -0.25811 32 4YZ -0.06368 0.00120 -0.09833 -0.03975 -0.03246 33 4 H 1S 0.13596 -0.08055 -0.04489 0.02031 0.03112 34 2S 0.02165 -0.34674 0.13249 -0.09097 0.07210 35 5 C 1S 0.00868 -0.02933 0.00083 0.00182 -0.01535 36 2S 0.29544 -0.26911 0.03727 0.31685 -0.28532 37 2PX -0.01391 -0.02909 0.01859 0.05436 0.05177 38 2PY 0.11348 0.03347 -0.00016 0.04001 -0.14891 39 2PZ -0.03837 0.01135 -0.03934 -0.11067 0.05548 40 3S -0.67432 2.16370 -0.60872 -0.24079 0.34893 41 3PX 0.08370 0.53422 -0.56654 0.11755 0.16335 42 3PY 0.05393 0.94884 -0.05914 -0.11004 0.13421 43 3PZ 0.17500 -0.97406 0.21789 0.25506 -0.20845 44 4XX 0.22369 -0.00873 -0.17391 0.21707 -0.02897 45 4YY -0.22624 0.05448 -0.00872 -0.07535 0.23828 46 4ZZ 0.00099 -0.03111 0.18752 -0.18639 -0.24955 47 4XY -0.07093 0.00963 -0.10012 -0.12163 -0.17856 48 4XZ 0.05700 -0.02763 0.39459 -0.23688 -0.25894 49 4YZ 0.06366 0.00101 -0.09867 0.03941 0.03305 50 6 H 1S 0.13654 0.08001 0.04466 0.02050 0.03023 51 2S 0.02300 0.34674 -0.13204 -0.09149 0.06990 52 7 C 1S -0.01715 0.00623 -0.01540 0.00801 0.00222 53 2S -0.33517 0.29254 -0.03511 -0.16181 -0.02581 54 2PX 0.00023 0.06425 0.01902 -0.00212 0.01691 55 2PY -0.03974 0.08964 0.01566 -0.03091 0.01170 56 2PZ 0.01943 -0.11718 -0.03078 0.01220 -0.05501 57 3S 0.94182 -1.22718 0.77819 0.18021 -0.18081 58 3PX -0.39266 -0.41572 0.39816 -0.34482 -0.17350 59 3PY 0.10234 -0.93457 0.54409 -0.11628 -0.09316 60 3PZ 0.02548 -0.05828 0.36618 -0.05966 -0.07064 61 4XX -0.21186 -0.12715 0.16189 0.02809 0.40954 62 4YY 0.17511 0.07060 -0.13442 0.26252 -0.07900 63 4ZZ 0.06520 0.01322 -0.02499 -0.24425 -0.32664 64 4XY -0.13864 -0.14834 0.24931 -0.23706 -0.30671 65 4XZ -0.01658 -0.00768 0.15644 -0.10811 -0.15499 66 4YZ -0.16761 -0.12799 0.07809 -0.11600 0.10794 67 8 H 1S -0.15900 -0.09192 0.08869 -0.15099 0.08075 68 2S -0.06909 -0.27408 0.13027 -0.08811 -0.06713 69 9 C 1S -0.00392 0.00807 -0.03085 -0.00981 -0.00577 70 2S 0.03336 -0.11491 -0.09118 -0.03337 0.15112 71 2PX -0.01707 0.09390 -0.02970 -0.01585 -0.00005 72 2PY 0.00334 0.00108 -0.06474 -0.00265 -0.08205 73 2PZ -0.01219 -0.03871 0.03598 -0.01771 0.01961 74 3S -0.03505 -0.59839 1.10638 0.21412 -0.00305 75 3PX 0.02014 -0.10608 -0.09914 -0.12553 -0.06518 76 3PY 0.03708 0.01453 -0.42741 0.03120 0.06450 77 3PZ 0.01982 -0.21390 0.39727 0.09617 -0.08836 78 4XX -0.31020 0.18305 -0.14100 -0.18081 0.20929 79 4YY -0.00269 -0.04505 0.16600 -0.06584 -0.19303 80 4ZZ 0.29142 -0.11239 -0.06886 0.23613 -0.05552 81 4XY -0.08779 -0.09301 0.19839 -0.09962 0.03915 82 4XZ -0.11175 -0.07330 -0.12516 -0.15483 0.03647 83 4YZ 0.02466 -0.10902 0.35714 -0.05540 -0.10665 84 10 C 1S -0.00395 -0.00806 0.03091 -0.00967 -0.00559 85 2S 0.03341 0.11503 0.09153 -0.03311 0.15301 86 2PX -0.01745 -0.09393 0.02987 -0.01570 0.00030 87 2PY -0.00338 0.00105 -0.06455 0.00234 0.08213 88 2PZ -0.01212 0.03875 -0.03596 -0.01790 0.01941 89 3S -0.03162 0.59828 -1.10766 0.20956 -0.01576 90 3PX 0.02042 0.10624 0.10004 -0.12498 -0.06228 91 3PY -0.03768 0.01485 -0.42729 -0.03347 -0.06613 92 3PZ 0.02096 0.21426 -0.39762 0.09377 -0.09026 93 4XX -0.31079 -0.18194 0.14192 -0.18063 0.21015 94 4YY -0.00262 0.04490 -0.16563 -0.06649 -0.19298 95 4ZZ 0.29196 0.11143 0.06758 0.23678 -0.05667 96 4XY 0.08753 -0.09357 0.19802 0.10076 -0.03875 97 4XZ -0.11189 0.07375 0.12558 -0.15440 0.03706 98 4YZ -0.02466 -0.10914 0.35745 0.05702 0.10673 99 11 H 1S -0.13860 0.03959 0.14969 -0.15539 -0.03069 100 2S 0.06694 -0.01752 0.02743 0.06826 -0.04717 101 12 H 1S 0.15897 -0.06476 0.09593 0.14216 -0.05950 102 2S -0.03977 -0.07980 -0.01233 -0.01377 0.09905 103 13 H 1S -0.13898 -0.03888 -0.14898 -0.15648 -0.02945 104 2S 0.06691 0.01751 -0.02767 0.06794 -0.04706 105 14 H 1S 0.15924 0.06402 -0.09658 0.14152 -0.05970 106 2S -0.03905 0.07983 0.01247 -0.01351 0.09847 107 15 C 1S -0.00996 0.00002 -0.00001 0.00867 -0.00425 108 2S -0.39425 0.00068 0.00003 -0.01759 -0.12068 109 2PX -0.09466 0.00016 0.00017 -0.08620 -0.02756 110 2PY -0.00001 0.00942 -0.01721 -0.00006 0.00007 111 2PZ 0.01443 -0.00001 -0.00003 0.02659 -0.00001 112 3S 0.68481 -0.00112 0.00027 -0.24768 0.15327 113 3PX 0.77226 -0.00133 -0.00051 0.15729 0.19527 114 3PY 0.00018 0.05185 0.08874 0.00007 -0.00029 115 3PZ 0.18460 -0.00030 -0.00073 0.30727 0.06645 116 4XX 0.14482 -0.00046 0.00051 -0.24395 0.24420 117 4YY 0.16601 -0.00049 0.00019 -0.08254 0.06488 118 4ZZ -0.25722 0.00086 -0.00077 0.36051 -0.28839 119 4XY 0.00107 0.40669 0.06417 -0.00004 0.00037 120 4XZ -0.21569 0.00053 -0.00038 0.17738 -0.03506 121 4YZ 0.00106 0.38380 -0.04233 -0.00035 0.00083 122 16 C 1S 0.02613 0.02522 0.00753 0.00428 0.01114 123 2S 0.35393 0.47113 0.49077 -0.24644 0.23493 124 2PX -0.01324 -0.08235 -0.08808 0.02897 0.03112 125 2PY 0.09538 -0.08808 -0.00502 -0.09515 0.07717 126 2PZ 0.01148 0.15610 0.13607 -0.05094 0.00521 127 3S -0.70034 -2.17520 -1.66925 0.05941 -0.33470 128 3PX 0.02987 0.96789 0.62602 -0.09849 0.06961 129 3PY -0.00001 -1.27502 -1.07528 0.17445 -0.11145 130 3PZ -0.33023 -1.13100 -0.72628 0.19473 -0.25249 131 4XX 0.14900 -0.04576 -0.19620 -0.26797 0.07435 132 4YY -0.10738 -0.06756 0.01227 0.16576 -0.04995 133 4ZZ -0.03365 0.08020 0.09531 0.15830 -0.05960 134 4XY 0.07488 0.07304 -0.02876 0.01121 0.00421 135 4XZ 0.11222 0.27498 0.12358 -0.11655 0.05573 136 4YZ 0.11896 0.24901 0.00398 -0.07337 0.10198 137 17 C 1S 0.02613 -0.02530 -0.00754 0.00429 0.01104 138 2S 0.35347 -0.47265 -0.48988 -0.24811 0.23395 139 2PX -0.01298 0.08239 0.08795 0.02921 0.03098 140 2PY -0.09561 -0.08747 -0.00536 0.09532 -0.07731 141 2PZ 0.01100 -0.15623 -0.13590 -0.05134 0.00526 142 3S -0.69765 2.17756 1.66931 0.06386 -0.32926 143 3PX 0.02610 -0.96772 -0.62507 -0.10018 0.07109 144 3PY -0.00304 -1.27640 -1.07486 -0.17795 0.11208 145 3PZ -0.32818 1.13140 0.72452 0.19663 -0.25088 146 4XX 0.14905 0.04516 0.19732 -0.26726 0.07402 147 4YY -0.10703 0.06784 -0.01289 0.16545 -0.04962 148 4ZZ -0.03403 -0.07984 -0.09599 0.15825 -0.05947 149 4XY -0.07459 0.07366 -0.02837 -0.01151 -0.00403 150 4XZ 0.11109 -0.27534 -0.12296 -0.11698 0.05669 151 4YZ -0.11792 0.24974 0.00375 0.07318 -0.10157 152 18 H 1S -0.00525 -0.00009 0.00072 -0.30746 0.12736 153 2S -0.22177 0.00044 -0.00007 0.06109 -0.13106 154 19 H 1S 0.04307 -0.23917 -0.13392 -0.00806 -0.04209 155 2S -0.05092 -0.51008 -0.34977 0.08746 -0.06609 156 20 H 1S 0.04399 0.23929 0.13385 -0.00771 -0.04232 157 2S -0.04954 0.51018 0.34907 0.08853 -0.06672 158 21 H 1S 0.12901 -0.00020 -0.00023 0.10257 -0.05973 159 2S 0.24229 -0.00044 -0.00035 0.14131 0.10454 160 22 O 1S 0.00900 0.02271 0.01852 -0.01022 -0.00592 161 2S -0.11026 0.02382 -0.04579 0.05610 -0.08367 162 2PX 0.02575 -0.07526 -0.08290 0.02129 0.02191 163 2PY 0.05585 0.03662 0.05777 -0.01117 0.02641 164 2PZ 0.00387 0.10361 0.04119 0.03887 -0.00024 165 3S 0.09207 -0.86296 -0.50510 -0.03279 0.27588 166 3PX 0.10032 -0.21927 -0.00744 -0.15974 0.07347 167 3PY 0.01516 0.18778 0.08490 -0.04239 -0.08620 168 3PZ -0.15935 -0.12926 -0.01159 -0.11047 -0.06715 169 4XX 0.33940 0.20990 0.11382 -0.26326 0.16518 170 4YY 0.00507 0.02411 0.01071 0.06461 -0.01436 171 4ZZ -0.32232 -0.16703 -0.06613 0.15612 -0.20189 172 4XY 0.14845 0.22404 -0.03960 -0.05134 0.06864 173 4XZ 0.10515 -0.19886 -0.17408 -0.18702 0.03868 174 4YZ 0.05789 0.23369 -0.03438 0.01531 0.10187 175 23 O 1S 0.00893 -0.02274 -0.01850 -0.01028 -0.00587 176 2S -0.11007 -0.02331 0.04543 0.05635 -0.08493 177 2PX 0.02603 0.07520 0.08286 0.02155 0.02131 178 2PY -0.05568 0.03696 0.05775 0.01138 -0.02657 179 2PZ 0.00350 -0.10356 -0.04139 0.03873 -0.00041 180 3S 0.09388 0.86250 0.50580 -0.03158 0.27794 181 3PX 0.10069 0.21880 0.00803 -0.15987 0.07537 182 3PY -0.01455 0.18770 0.08505 0.04259 0.08637 183 3PZ -0.15887 0.12983 0.01230 -0.11032 -0.06666 184 4XX 0.33841 -0.21136 -0.11282 -0.26354 0.16543 185 4YY 0.00513 -0.02428 -0.01096 0.06462 -0.01482 186 4ZZ -0.32150 0.16860 0.06547 0.15625 -0.20164 187 4XY -0.14741 0.22440 -0.03990 0.05113 -0.06827 188 4XZ 0.10534 0.19849 0.17481 -0.18633 0.03900 189 4YZ -0.05653 0.23380 -0.03432 -0.01561 -0.10087 156 157 158 159 160 V V V V V Eigenvalues -- 2.32812 2.36713 2.40700 2.41054 2.44796 1 1 C 1S -0.03394 0.01585 0.00665 0.04256 -0.01501 2 2S -0.46800 0.19543 0.01756 0.30387 -0.01147 3 2PX -0.00571 -0.06697 -0.01993 -0.18579 -0.02713 4 2PY 0.00872 -0.04265 -0.00415 -0.02306 -0.01747 5 2PZ 0.12641 0.05225 -0.00236 0.18574 0.01653 6 3S 2.88318 -0.06925 -0.23783 -1.57976 0.01087 7 3PX 0.18307 0.13151 -0.18992 -0.50566 -0.23301 8 3PY -1.44238 0.19805 0.19362 0.69947 0.25614 9 3PZ -0.09972 -0.05501 -0.00013 0.06487 -0.05231 10 4XX 0.35581 -0.04234 0.09972 0.22068 -0.01353 11 4YY -0.06173 0.27549 -0.14239 -0.00365 -0.04609 12 4ZZ -0.19585 -0.19794 0.03439 -0.19147 0.02402 13 4XY 0.03750 -0.16954 0.13360 0.22386 -0.00110 14 4XZ 0.05484 -0.09444 0.03731 0.14809 0.05134 15 4YZ 0.02862 0.21367 0.01996 -0.01034 -0.03978 16 2 H 1S 0.07700 -0.17534 0.07541 0.02741 -0.05992 17 2S 0.25308 0.00193 -0.09237 -0.13947 -0.05418 18 3 C 1S 0.02203 0.00221 -0.00627 0.01932 0.01226 19 2S 0.52974 0.16944 0.00554 0.17753 -0.02725 20 2PX 0.05562 0.00967 -0.01726 0.02278 -0.03142 21 2PY 0.05433 0.05525 0.01536 0.12550 0.05021 22 2PZ -0.08154 -0.12245 0.01444 -0.11998 0.01859 23 3S -3.08226 0.05108 0.05400 -0.24628 -0.01420 24 3PX -0.43124 0.01294 0.12730 -0.09855 0.17047 25 3PY 1.04636 -0.19261 -0.08326 0.32974 -0.14609 26 3PZ 1.67903 0.18442 -0.12152 0.17662 -0.18855 27 4XX 0.13814 0.10660 -0.03425 0.24680 0.07985 28 4YY -0.02908 0.06301 -0.02513 -0.15652 -0.08645 29 4ZZ -0.19219 -0.12040 0.03318 -0.08702 0.03185 30 4XY -0.48334 0.12195 0.02042 0.36992 0.04041 31 4XZ -0.08114 -0.13485 -0.09322 -0.06413 0.10957 32 4YZ -0.10209 0.28035 0.03389 0.28500 0.01346 33 4 H 1S -0.15277 -0.10668 -0.01208 -0.06299 0.10414 34 2S -0.42718 0.05597 0.08165 -0.13391 0.09638 35 5 C 1S -0.02212 -0.00225 -0.00604 -0.01936 -0.01238 36 2S -0.53122 -0.16926 0.00769 -0.17766 0.02634 37 2PX -0.05531 -0.00960 -0.01697 -0.02308 0.03148 38 2PY 0.05349 0.05520 -0.01669 0.12510 0.05025 39 2PZ 0.08179 0.12228 0.01307 0.12025 -0.01860 40 3S 3.08440 -0.04959 0.05050 0.24521 0.01933 41 3PX 0.43223 -0.01275 0.12610 0.09983 -0.16998 42 3PY 1.04749 -0.19299 0.07858 0.33142 -0.14722 43 3PZ -1.67983 -0.18497 -0.11921 -0.17748 0.18637 44 4XX -0.13820 -0.10684 -0.03156 -0.24713 -0.08060 45 4YY 0.03031 -0.06331 -0.02675 0.15670 0.08588 46 4ZZ 0.19078 0.12087 0.03216 0.08692 -0.03040 47 4XY -0.48442 0.12194 -0.02425 0.36941 0.04083 48 4XZ 0.07950 0.13432 -0.09400 0.06367 -0.11060 49 4YZ -0.10194 0.28026 -0.03692 0.28489 0.01314 50 6 H 1S 0.15294 0.10631 -0.01287 0.06343 -0.10529 51 2S 0.42747 -0.05592 0.07994 0.13482 -0.09600 52 7 C 1S 0.03393 -0.01575 0.00712 -0.04262 0.01530 53 2S 0.46788 -0.19505 0.02108 -0.30380 0.01221 54 2PX 0.00586 0.06693 -0.02183 0.18583 0.02670 55 2PY 0.00884 -0.04273 0.00439 -0.02275 -0.01785 56 2PZ -0.12677 -0.05219 -0.00030 -0.18586 -0.01636 57 3S -2.88404 0.06628 -0.25481 1.58023 -0.01941 58 3PX -0.18412 -0.13139 -0.19461 0.50371 0.23198 59 3PY -1.44321 0.19676 -0.20072 0.69844 0.25361 60 3PZ 0.09877 0.05475 -0.00028 -0.06422 0.05142 61 4XX -0.35335 0.04247 0.10204 -0.21980 0.01415 62 4YY 0.06105 -0.27560 -0.14237 0.00275 0.04447 63 4ZZ 0.19396 0.19797 0.03224 0.19130 -0.02278 64 4XY 0.03572 -0.16987 -0.13564 0.22301 -0.00233 65 4XZ -0.05566 0.09452 0.03875 -0.14815 -0.04985 66 4YZ 0.02928 0.21327 -0.01996 -0.01024 -0.04019 67 8 H 1S -0.07652 0.17540 0.07572 -0.02716 0.06137 68 2S -0.25362 -0.00215 -0.09370 0.13885 0.05354 69 9 C 1S 0.03349 0.02649 -0.01156 -0.07380 -0.02408 70 2S 0.30521 -0.00257 -0.00499 -0.46060 -0.18191 71 2PX 0.06313 -0.00144 -0.01217 -0.06101 0.02344 72 2PY -0.00064 0.06749 -0.00753 -0.12119 -0.02431 73 2PZ -0.04943 -0.03900 0.02347 0.02288 0.01966 74 3S -2.20268 -0.43810 0.23806 2.83531 0.90702 75 3PX 0.51893 0.29003 -0.14365 -0.61729 -0.32786 76 3PY 0.34103 0.36287 0.03284 -0.67978 -0.37879 77 3PZ -0.29353 -0.19964 0.04961 0.92364 0.00525 78 4XX 0.19323 -0.07855 0.03891 0.12034 -0.02491 79 4YY -0.03424 -0.16833 -0.08121 0.27650 0.07759 80 4ZZ -0.19524 0.29602 0.01241 -0.41947 -0.05500 81 4XY -0.11154 -0.48166 0.00026 -0.12112 0.08691 82 4XZ 0.10267 0.15897 -0.08624 -0.35449 -0.02758 83 4YZ -0.18266 0.04477 -0.01566 0.05348 0.00567 84 10 C 1S -0.03351 -0.02653 -0.01228 0.07374 0.02393 85 2S -0.30442 0.00230 -0.00987 0.46076 0.18121 86 2PX -0.06316 0.00122 -0.01279 0.06111 -0.02375 87 2PY -0.00027 0.06737 0.00867 -0.12102 -0.02450 88 2PZ 0.04952 0.03902 0.02368 -0.02270 -0.01930 89 3S 2.20279 0.43917 0.26655 -2.83414 -0.90302 90 3PX -0.51945 -0.29102 -0.14900 0.61723 0.32587 91 3PY 0.34050 0.36291 -0.02621 -0.67985 -0.37898 92 3PZ 0.29311 0.19984 0.05969 -0.92332 -0.00365 93 4XX -0.19166 0.07880 0.04116 -0.11989 0.02494 94 4YY 0.03308 0.16778 -0.07865 -0.27717 -0.07806 95 4ZZ 0.19464 -0.29572 0.00754 0.41943 0.05538 96 4XY -0.11209 -0.48148 0.00069 -0.12120 0.08757 97 4XZ -0.10245 -0.15945 -0.08950 0.35424 0.02555 98 4YZ -0.18224 0.04470 0.01443 0.05414 0.00553 99 11 H 1S 0.15963 -0.15549 -0.02839 0.15465 -0.05220 100 2S 0.04553 -0.04032 0.00647 0.06404 0.00314 101 12 H 1S -0.04256 -0.10615 0.01114 0.09769 0.01738 102 2S -0.04457 0.18490 0.02960 0.04961 -0.10848 103 13 H 1S -0.15952 0.15511 -0.02606 -0.15481 0.05203 104 2S -0.04575 0.04052 0.00693 -0.06407 -0.00302 105 14 H 1S 0.04198 0.10671 0.01295 -0.09790 -0.01686 106 2S 0.04510 -0.18504 0.03025 -0.04926 0.10861 107 15 C 1S -0.00001 0.00002 0.00019 -0.00001 0.00001 108 2S -0.00023 0.00017 -0.06583 -0.00050 0.00045 109 2PX -0.00008 -0.00001 0.00556 -0.00001 0.00012 110 2PY -0.02575 -0.00218 -0.00016 0.02894 0.07763 111 2PZ 0.00000 0.00003 0.02309 0.00013 -0.00001 112 3S 0.00009 -0.00056 0.15641 0.00107 -0.00059 113 3PX 0.00035 -0.00035 0.08332 0.00070 -0.00070 114 3PY 0.08857 -0.00618 0.00007 -0.00243 0.06633 115 3PZ 0.00027 0.00004 -0.10281 -0.00054 0.00002 116 4XX 0.00054 0.00010 -0.64932 -0.00355 0.00046 117 4YY 0.00025 -0.00004 -0.00440 0.00010 -0.00002 118 4ZZ -0.00075 -0.00008 0.67039 0.00357 -0.00056 119 4XY -0.14327 -0.06450 0.00005 0.00584 0.01060 120 4XZ -0.00006 0.00018 -0.20034 -0.00115 0.00024 121 4YZ -0.26076 -0.07562 -0.00002 -0.04337 -0.06962 122 16 C 1S -0.01739 0.01717 0.00511 0.00184 0.02237 123 2S -0.14215 0.44066 0.06201 -0.22867 -0.35360 124 2PX -0.01152 -0.01065 0.00489 0.01457 0.06246 125 2PY 0.02791 -0.04034 -0.00825 0.02396 -0.15990 126 2PZ 0.01177 0.08131 -0.00176 -0.07652 -0.05022 127 3S 0.96214 -1.61272 -0.16509 0.42861 -0.73847 128 3PX 0.15284 0.16380 -0.17040 -0.03965 0.87727 129 3PY 0.04500 -0.69857 0.12178 0.27132 -0.88674 130 3PZ 0.33934 -0.49653 -0.07459 0.12743 0.01777 131 4XX -0.05722 -0.13144 0.28614 0.09553 -0.28476 132 4YY 0.03896 -0.02811 -0.01439 0.01147 -0.24202 133 4ZZ 0.03209 0.07829 -0.26915 -0.05837 0.61412 134 4XY -0.00951 0.06396 0.06497 -0.03224 0.30925 135 4XZ 0.15850 -0.02652 0.08957 0.01807 -0.09896 136 4YZ -0.02540 0.07671 0.00965 -0.05569 0.17752 137 17 C 1S 0.01746 -0.01720 0.00520 -0.00176 -0.02235 138 2S 0.14308 -0.44137 0.06025 0.22977 0.35375 139 2PX 0.01162 0.01075 0.00508 -0.01454 -0.06193 140 2PY 0.02760 -0.04014 0.00810 0.02386 -0.15991 141 2PZ -0.01177 -0.08138 -0.00244 0.07653 0.05011 142 3S -0.96401 1.61375 -0.16420 -0.43098 0.73778 143 3PX -0.15250 -0.16357 -0.17056 0.03785 -0.87777 144 3PY 0.04574 -0.69918 -0.12280 0.27030 -0.88739 145 3PZ -0.34080 0.49653 -0.07464 -0.12840 -0.01798 146 4XX 0.05735 0.13136 0.28748 -0.09230 0.28418 147 4YY -0.03892 0.02818 -0.01441 -0.01168 0.24203 148 4ZZ -0.03236 -0.07816 -0.26992 0.05533 -0.61356 149 4XY -0.00937 0.06401 -0.06483 -0.03296 0.30922 150 4XZ -0.15849 0.02670 0.08983 -0.01707 0.09891 151 4YZ -0.02602 0.07699 -0.00907 -0.05600 0.17854 152 18 H 1S 0.00025 0.00005 -0.34651 -0.00191 0.00039 153 2S -0.00028 0.00008 0.16754 0.00087 -0.00008 154 19 H 1S -0.01850 -0.06531 0.12725 0.05418 -0.26036 155 2S -0.04945 -0.13955 0.00857 0.06828 -0.17983 156 20 H 1S 0.01814 0.06549 0.12784 -0.05292 0.26076 157 2S 0.04901 0.13941 0.00859 -0.06817 0.17998 158 21 H 1S -0.00011 -0.00011 0.36052 0.00201 -0.00035 159 2S 0.00025 -0.00003 -0.13995 -0.00069 -0.00011 160 22 O 1S 0.00830 0.00678 0.00927 -0.00073 0.00635 161 2S -0.22651 0.00443 -0.00071 0.06607 0.22457 162 2PX -0.10348 -0.03493 -0.05304 0.02832 -0.01954 163 2PY 0.03065 0.00524 0.00267 0.00372 -0.07714 164 2PZ -0.02766 0.00507 -0.04011 -0.01686 -0.06482 165 3S 0.40673 -0.31755 -0.14616 -0.05210 -0.63825 166 3PX 0.33572 -0.03811 0.16186 -0.05031 0.07167 167 3PY -0.03645 0.08030 0.09917 -0.00831 0.36064 168 3PZ 0.07769 0.03624 0.19936 0.03195 0.27195 169 4XX 0.00296 0.02798 0.19090 -0.06182 0.33748 170 4YY -0.09371 0.00252 -0.03518 -0.01049 -0.12408 171 4ZZ 0.09333 0.00219 -0.11346 0.06893 -0.15856 172 4XY -0.07885 -0.05782 -0.23286 -0.00020 0.01095 173 4XZ 0.06096 -0.09497 0.10288 0.08543 0.23401 174 4YZ -0.15012 -0.07531 -0.40109 0.00571 -0.28027 175 23 O 1S -0.00835 -0.00680 0.00927 0.00083 -0.00638 176 2S 0.22594 -0.00444 0.00012 -0.06615 -0.22464 177 2PX 0.10356 0.03493 -0.05273 -0.02886 0.01949 178 2PY 0.03053 0.00531 -0.00265 0.00360 -0.07711 179 2PZ 0.02769 -0.00504 -0.04025 0.01639 0.06491 180 3S -0.40472 0.31785 -0.14749 0.05069 0.63886 181 3PX -0.33530 0.03789 0.16107 0.05219 -0.07172 182 3PY -0.03585 0.08048 -0.09945 -0.00926 0.36090 183 3PZ -0.07803 -0.03616 0.19952 -0.02982 -0.27200 184 4XX -0.00230 -0.02815 0.18976 0.06401 -0.33779 185 4YY 0.09377 -0.00238 -0.03569 0.01011 0.12431 186 4ZZ -0.09445 -0.00226 -0.11179 -0.07029 0.15843 187 4XY -0.07907 -0.05796 0.23280 0.00245 0.01080 188 4XZ -0.06088 0.09475 0.10353 -0.08418 -0.23434 189 4YZ -0.15040 -0.07536 0.40111 0.01010 -0.28095 161 162 163 164 165 V V V V V Eigenvalues -- 2.45854 2.46222 2.51508 2.54845 2.59471 1 1 C 1S 0.00774 -0.05870 -0.06454 0.03107 -0.01895 2 2S 0.04627 -0.15533 -1.25637 1.00194 -0.01300 3 2PX -0.04709 0.09008 0.05899 0.02154 0.01020 4 2PY -0.03900 -0.07981 0.19768 -0.21271 -0.03177 5 2PZ -0.00698 -0.04963 -0.02444 0.04000 0.04300 6 3S -0.03521 1.78142 3.65235 -2.08813 0.34854 7 3PX -0.10371 0.20372 0.14075 0.04139 0.09877 8 3PY 0.10875 -0.44753 -1.88102 1.33154 -0.25572 9 3PZ 0.36329 0.10257 -0.11653 -0.25941 -0.02301 10 4XX 0.07012 -0.12445 0.07070 -0.10358 -0.01825 11 4YY -0.05400 0.39048 0.03583 0.02838 -0.18707 12 4ZZ 0.00548 -0.29927 0.11798 -0.15906 0.20190 13 4XY 0.17062 -0.29176 -0.03259 -0.14219 0.01670 14 4XZ 0.04958 -0.32761 -0.07570 0.00234 -0.18616 15 4YZ 0.02318 -0.09134 0.02081 -0.04324 -0.04093 16 2 H 1S 0.06344 -0.34269 0.00473 -0.11398 0.10024 17 2S -0.06175 0.13292 0.34059 -0.31232 0.07045 18 3 C 1S 0.00262 0.02287 -0.02882 0.02674 0.00490 19 2S 0.18323 0.16786 -0.44558 0.28704 -0.33142 20 2PX 0.01553 -0.01044 -0.04590 0.01443 0.00138 21 2PY -0.01884 0.02153 -0.07624 0.09341 -0.04581 22 2PZ -0.03705 -0.00290 0.17211 -0.11374 0.14550 23 3S -0.43977 -0.95364 -0.24600 0.13192 0.11333 24 3PX -0.04366 -0.07599 -0.32270 0.24341 -0.13545 25 3PY -0.09239 -0.21421 -0.35483 0.38862 -0.03360 26 3PZ 0.35479 0.39019 0.26048 -0.31122 -0.04049 27 4XX 0.05618 0.15241 -0.19001 0.18348 0.06817 28 4YY 0.02201 0.12954 0.12433 -0.15344 0.00859 29 4ZZ -0.13201 -0.30267 0.12185 -0.05051 0.02269 30 4XY -0.05488 0.09821 0.03314 -0.02798 -0.01742 31 4XZ -0.00194 0.20150 -0.10272 0.13909 0.06540 32 4YZ -0.09479 -0.09082 0.14076 0.00498 0.12357 33 4 H 1S 0.05074 0.24260 -0.14212 0.08359 -0.05040 34 2S -0.07845 -0.07146 0.04198 0.02046 -0.01173 35 5 C 1S -0.00299 0.02280 0.02882 -0.02680 0.00498 36 2S -0.18594 0.16526 0.44562 -0.28723 -0.33111 37 2PX -0.01530 -0.01049 0.04603 -0.01441 0.00136 38 2PY -0.01832 -0.02189 -0.07612 0.09299 0.04569 39 2PZ 0.03712 -0.00271 -0.17212 0.11345 0.14561 40 3S 0.45600 -0.94473 0.24602 -0.13077 0.10906 41 3PX 0.04473 -0.07587 0.32252 -0.24323 -0.13622 42 3PY -0.09632 0.21146 -0.35497 0.38873 0.03246 43 3PZ -0.36109 0.38448 -0.26021 0.31037 -0.03860 44 4XX -0.05857 0.15137 0.18997 -0.18393 0.06867 45 4YY -0.02433 0.12909 -0.12441 0.15361 0.00839 46 4ZZ 0.13712 -0.30040 -0.12173 0.05077 0.02236 47 4XY -0.05319 -0.09959 0.03327 -0.02810 0.01717 48 4XZ -0.00148 0.20130 0.10269 -0.13930 0.06555 49 4YZ -0.09646 0.08900 0.14063 0.00539 -0.12327 50 6 H 1S -0.05497 0.24128 0.14191 -0.08351 -0.05018 51 2S 0.07948 -0.07074 -0.04222 -0.02021 -0.01235 52 7 C 1S -0.00678 -0.05865 0.06457 -0.03095 -0.01902 53 2S -0.04404 -0.15476 1.25662 -1.00147 -0.01362 54 2PX 0.04552 0.09063 -0.05916 -0.02142 0.01017 55 2PY -0.04036 0.07926 0.19764 -0.21292 0.03176 56 2PZ 0.00796 -0.04920 0.02448 -0.04030 0.04310 57 3S 0.00644 1.77538 -3.65321 2.08434 0.35220 58 3PX 0.10090 0.20438 -0.14091 -0.04167 0.09895 59 3PY 0.10146 0.44705 -1.88062 1.33059 0.25736 60 3PZ -0.36567 0.09663 0.11671 0.26031 -0.02247 61 4XX -0.06808 -0.12513 -0.07002 0.10369 -0.01818 62 4YY 0.04745 0.39126 -0.03654 -0.02805 -0.18700 63 4ZZ -0.00031 -0.29972 -0.11799 0.15860 0.20176 64 4XY 0.16580 0.29393 -0.03294 -0.14213 -0.01674 65 4XZ -0.04432 -0.32772 0.07608 -0.00175 -0.18656 66 4YZ 0.02163 0.09179 0.02098 -0.04343 0.04096 67 8 H 1S -0.05782 -0.34340 -0.00413 0.11399 0.10018 68 2S 0.05946 0.13336 -0.34048 0.31244 0.07075 69 9 C 1S -0.03345 0.03204 0.07334 -0.00609 0.01467 70 2S -0.09758 0.18617 0.79788 -0.02188 0.05041 71 2PX -0.00989 0.06477 0.05954 -0.13062 0.04269 72 2PY -0.07440 -0.04971 0.01247 0.04640 -0.05070 73 2PZ 0.01402 -0.08493 -0.04848 -0.00372 -0.02751 74 3S 0.96186 -0.90188 -4.24328 1.01967 -0.31723 75 3PX -0.60562 0.47660 0.95195 0.42485 0.17465 76 3PY -0.33769 -0.09391 1.08757 -0.22585 0.00172 77 3PZ -0.24716 -0.27296 -0.63782 0.79427 -0.08839 78 4XX -0.49758 -0.02448 0.03703 0.30182 -0.03576 79 4YY 0.19364 0.10594 -0.07122 -0.10409 -0.00203 80 4ZZ 0.25677 -0.08597 -0.09152 -0.19417 0.06003 81 4XY -0.13831 0.10479 -0.17619 0.11451 0.08907 82 4XZ -0.26251 0.43339 0.08712 0.20114 0.07381 83 4YZ -0.35788 -0.04709 0.26929 0.01646 -0.02223 84 10 C 1S 0.03295 0.03244 -0.07337 0.00604 0.01469 85 2S 0.09424 0.18632 -0.79799 0.02163 0.05049 86 2PX 0.00899 0.06478 -0.05964 0.13039 0.04284 87 2PY -0.07527 0.04857 0.01246 0.04628 0.05074 88 2PZ -0.01266 -0.08508 0.04853 0.00393 -0.02756 89 3S -0.94773 -0.91027 4.24435 -1.01793 -0.31897 90 3PX 0.59776 0.48515 -0.95305 -0.42515 0.17449 91 3PY -0.33831 0.09008 1.08683 -0.22654 -0.00169 92 3PZ 0.25189 -0.26586 0.63751 -0.79428 -0.08911 93 4XX 0.49773 -0.01573 -0.03642 -0.30167 -0.03604 94 4YY -0.19555 0.10279 0.07104 0.10430 -0.00208 95 4ZZ -0.25477 -0.09062 0.09111 0.19380 0.06037 96 4XY -0.13586 -0.10733 -0.17637 0.11438 -0.08910 97 4XZ 0.25580 0.43708 -0.08752 -0.20184 0.07375 98 4YZ -0.35854 0.04130 0.26912 0.01649 0.02242 99 11 H 1S -0.40660 0.04523 0.33323 0.19904 0.00558 100 2S 0.06988 0.01196 -0.04081 0.11675 -0.02107 101 12 H 1S -0.39626 -0.11304 -0.16628 0.38463 -0.02936 102 2S -0.03328 -0.03400 -0.01265 0.22541 -0.00386 103 13 H 1S 0.40584 0.05233 -0.33309 -0.19914 0.00532 104 2S -0.06997 0.01085 0.04061 -0.11705 -0.02091 105 14 H 1S 0.39826 -0.10569 0.16611 -0.38452 -0.02970 106 2S 0.03396 -0.03348 0.01271 -0.22546 -0.00412 107 15 C 1S 0.00003 -0.00179 -0.00001 0.00001 0.07924 108 2S 0.00149 -0.16504 0.00006 0.00009 -0.30883 109 2PX 0.00038 -0.04954 0.00002 0.00003 -0.37044 110 2PY -0.01937 -0.00001 0.08640 -0.04169 -0.00014 111 2PZ -0.00011 0.01364 -0.00001 0.00002 0.34567 112 3S -0.00236 0.21326 0.00013 -0.00029 -2.09121 113 3PX -0.00230 0.24782 0.00011 -0.00026 -0.83681 114 3PY -0.03113 -0.00018 0.12338 -0.06931 -0.00027 115 3PZ 0.00015 0.00747 0.00008 -0.00012 0.49606 116 4XX 0.00191 -0.17595 0.00016 -0.00003 0.00524 117 4YY -0.00051 0.04829 -0.00009 -0.00016 0.08303 118 4ZZ -0.00182 0.17659 -0.00012 0.00016 0.08542 119 4XY 0.10621 0.00088 0.22084 0.02346 -0.00019 120 4XZ 0.00088 -0.07121 0.00005 0.00000 0.59921 121 4YZ 0.16747 0.00131 0.07543 0.19577 0.00006 122 16 C 1S -0.01152 -0.00063 -0.05245 0.03559 0.02894 123 2S 0.04582 -0.03480 -0.75136 0.66418 0.03261 124 2PX -0.04952 -0.07798 0.13380 -0.05341 0.16734 125 2PY 0.02935 0.00315 0.13403 -0.01154 0.12899 126 2PZ 0.02210 -0.00006 -0.16633 0.07242 -0.05466 127 3S 0.35586 0.05160 3.54917 -2.24003 -0.59568 128 3PX 0.10097 0.09441 -0.63228 -0.45472 0.40602 129 3PY 0.37158 -0.04131 1.49368 -0.70537 -0.22516 130 3PZ -0.04005 -0.06954 1.68643 -0.56249 -0.43922 131 4XX -0.13803 0.08186 -0.12278 -0.20507 -0.12564 132 4YY 0.04424 -0.02325 0.17018 -0.00759 0.09079 133 4ZZ 0.04374 -0.05261 0.08407 0.12117 0.06603 134 4XY -0.21140 0.00158 -0.23826 -0.35521 0.05564 135 4XZ -0.07646 0.04255 0.09290 -0.24791 0.33176 136 4YZ -0.23430 -0.00710 -0.22302 -0.26971 -0.01814 137 17 C 1S 0.01156 -0.00062 0.05244 -0.03565 0.02892 138 2S -0.04523 -0.03498 0.75110 -0.66438 0.03280 139 2PX 0.05099 -0.07769 -0.13412 0.05352 0.16735 140 2PY 0.02944 -0.00360 0.13394 -0.01148 -0.12882 141 2PZ -0.02216 -0.00033 0.16649 -0.07237 -0.05464 142 3S -0.35717 0.05257 -3.54877 2.24101 -0.59572 143 3PX -0.10273 0.08961 0.63196 0.45545 0.40645 144 3PY 0.37082 0.04269 1.49534 -0.70574 0.22600 145 3PZ 0.04185 -0.06883 -1.68559 0.56203 -0.43943 146 4XX 0.13588 0.08577 0.12266 0.20543 -0.12554 147 4YY -0.04342 -0.02259 -0.16986 0.00770 0.09059 148 4ZZ -0.04242 -0.05671 -0.08416 -0.12177 0.06594 149 4XY -0.21127 -0.00396 -0.23814 -0.35534 -0.05619 150 4XZ 0.07541 0.04455 -0.09353 0.24801 0.33187 151 4YZ -0.23433 0.00384 -0.22328 -0.26962 0.01838 152 18 H 1S 0.00144 -0.14039 0.00008 0.00005 0.09123 153 2S -0.00038 0.02933 -0.00008 0.00009 0.08921 154 19 H 1S 0.01991 -0.00676 0.15761 0.07873 0.02121 155 2S 0.08770 -0.05332 0.53078 -0.09047 -0.18031 156 20 H 1S -0.02002 -0.00611 -0.15803 -0.07877 0.02115 157 2S -0.08645 -0.05416 -0.53088 0.09033 -0.18053 158 21 H 1S -0.00130 0.12321 -0.00008 -0.00001 -0.04787 159 2S -0.00023 0.04314 0.00007 -0.00010 0.06085 160 22 O 1S 0.00178 0.00630 -0.00252 0.00053 -0.05319 161 2S -0.05528 -0.00201 -0.06107 -0.10233 -0.85922 162 2PX -0.02037 0.00645 0.00925 -0.02396 0.01057 163 2PY 0.02921 0.01688 -0.01296 0.02703 0.10174 164 2PZ -0.01409 -0.02199 0.00463 0.01365 -0.01969 165 3S 0.03156 -0.09378 0.82778 0.01489 2.75821 166 3PX 0.00714 0.00117 0.31657 -0.07322 0.18887 167 3PY -0.11574 0.01101 -0.06370 -0.10297 -1.20389 168 3PZ 0.07798 0.03907 -0.05378 0.00159 0.03508 169 4XX 0.20462 0.02950 0.19156 0.16221 -0.23322 170 4YY 0.04467 0.03680 -0.07572 0.13385 0.41781 171 4ZZ -0.24341 -0.02649 -0.15472 -0.28090 -0.43619 172 4XY -0.00310 -0.03795 0.04939 -0.06574 -0.07629 173 4XZ 0.08630 0.06775 0.33880 0.00583 -0.20732 174 4YZ 0.06753 -0.09227 0.06467 0.05618 -0.08505 175 23 O 1S -0.00192 0.00624 0.00254 -0.00054 -0.05319 176 2S 0.05517 -0.00208 0.06128 0.10220 -0.85930 177 2PX 0.02035 0.00689 -0.00923 0.02395 0.01060 178 2PY 0.02948 -0.01679 -0.01293 0.02706 -0.10171 179 2PZ 0.01453 -0.02144 -0.00463 -0.01364 -0.01980 180 3S -0.02912 -0.09140 -0.82846 -0.01435 2.75826 181 3PX -0.00744 0.00086 -0.31682 0.07331 0.18858 182 3PY -0.11508 -0.01127 -0.06405 -0.10281 1.20390 183 3PZ -0.07905 0.03631 0.05374 -0.00161 0.03607 184 4XX -0.20562 0.02427 -0.19166 -0.16208 -0.23325 185 4YY -0.04530 0.03630 0.07561 -0.13401 0.41764 186 4ZZ 0.24415 -0.02117 0.15503 0.28087 -0.43596 187 4XY -0.00402 0.03787 0.04930 -0.06571 0.07616 188 4XZ -0.08779 0.06506 -0.33869 -0.00589 -0.20745 189 4YZ 0.06505 0.09216 0.06437 0.05589 0.08584 166 167 168 169 170 V V V V V Eigenvalues -- 2.63289 2.65853 2.68554 2.69546 2.70090 1 1 C 1S -0.05184 -0.04732 -0.00869 0.00432 0.01678 2 2S 0.03322 -0.51769 0.17115 -0.01676 -0.16145 3 2PX -0.01493 -0.05980 -0.04493 0.16349 -0.07137 4 2PY -0.13891 0.01886 -0.08535 0.07725 0.06876 5 2PZ 0.17571 0.16446 0.09918 -0.28853 0.15712 6 3S 1.38383 3.08804 0.07404 -0.43143 0.38987 7 3PX 0.01781 0.12346 0.28443 0.59521 -0.20856 8 3PY -0.62326 -1.63706 0.09006 0.12823 -0.39701 9 3PZ 0.36043 0.49297 0.10053 -0.92069 0.24760 10 4XX -0.08032 -0.19298 -0.16789 0.36192 -0.24813 11 4YY -0.39039 0.18066 0.03233 -0.23706 0.09180 12 4ZZ 0.40205 0.08661 0.16564 -0.19465 0.24015 13 4XY 0.08043 -0.01506 -0.21566 -0.30929 0.00537 14 4XZ -0.56962 -0.16827 0.11301 -0.15569 0.26357 15 4YZ -0.18092 -0.21315 -0.00933 0.62537 -0.03717 16 2 H 1S 0.20998 -0.06282 -0.04439 0.13687 -0.01780 17 2S 0.01893 0.30917 0.07335 -0.07345 0.11240 18 3 C 1S 0.03553 0.09155 -0.00441 -0.02791 0.05068 19 2S 0.11434 0.31507 -0.01582 0.05830 0.06230 20 2PX -0.08407 -0.03364 -0.02787 0.09989 -0.01236 21 2PY -0.28023 0.20402 -0.11862 0.06362 0.25811 22 2PZ 0.27839 0.11105 0.00608 -0.24047 0.01519 23 3S -1.08925 -4.71677 0.52629 1.12977 -1.95149 24 3PX -0.13965 -0.70213 -0.16186 0.14335 -0.11787 25 3PY -0.01330 1.45986 -0.52056 0.40853 0.73472 26 3PZ 0.59115 1.69779 0.03167 -0.50814 0.52652 27 4XX 0.27083 0.51702 -0.15001 -0.09708 0.23064 28 4YY -0.13547 -0.47758 0.23383 -0.19781 -0.48596 29 4ZZ -0.18646 -0.06285 -0.02632 0.41942 0.26887 30 4XY -0.08671 0.09061 -0.27926 0.08681 -0.29903 31 4XZ 0.00768 0.33013 0.26048 -0.31752 0.14626 32 4YZ 0.36432 -0.17776 0.24306 -0.16933 -0.00265 33 4 H 1S -0.09754 0.21313 -0.07128 -0.12905 -0.03622 34 2S -0.07003 -0.54922 0.07465 0.11481 -0.11646 35 5 C 1S 0.03534 -0.09156 0.00460 -0.02782 -0.05074 36 2S 0.11354 -0.31524 0.01576 0.05869 -0.06226 37 2PX -0.08418 0.03373 0.02721 0.10015 0.01255 38 2PY 0.28085 0.20391 -0.11807 -0.06445 0.25773 39 2PZ 0.27854 -0.11114 -0.00443 -0.24045 -0.01566 40 3S -1.08250 4.71783 -0.53427 1.12247 1.95328 41 3PX -0.13919 0.70215 0.16091 0.14418 0.11804 42 3PY 0.01638 1.46022 -0.51793 -0.41276 0.73454 43 3PZ 0.58910 -1.69780 -0.02796 -0.50685 -0.52715 44 4XX 0.26986 -0.51704 0.15086 -0.09559 -0.23090 45 4YY -0.13406 0.47770 -0.23271 -0.19965 0.48594 46 4ZZ -0.18689 0.06286 0.02328 0.41943 -0.26847 47 4XY 0.08666 0.09048 -0.27855 -0.08855 -0.29929 48 4XZ 0.00744 -0.33021 -0.25843 -0.31928 -0.14661 49 4YZ -0.36437 -0.17755 0.24167 0.17093 -0.00191 50 6 H 1S -0.09762 -0.21313 0.07211 -0.12844 0.03624 51 2S -0.06927 0.54923 -0.07555 0.11394 0.11652 52 7 C 1S -0.05188 0.04734 0.00866 0.00434 -0.01670 53 2S 0.03246 0.51755 -0.17102 -0.01865 0.16128 54 2PX -0.01494 0.05987 0.04386 0.16391 0.07152 55 2PY 0.13882 0.01884 -0.08475 -0.07780 0.06856 56 2PZ 0.17538 -0.16455 -0.09717 -0.28911 -0.15751 57 3S 1.38382 -3.08864 -0.07073 -0.42874 -0.39191 58 3PX 0.01750 -0.12272 -0.28823 0.59342 0.20882 59 3PY 0.62262 -1.63726 0.09118 -0.12560 -0.39763 60 3PZ 0.36020 -0.49389 -0.09433 -0.92082 -0.24836 61 4XX -0.07951 0.19301 0.16555 0.36280 0.24875 62 4YY -0.39068 -0.18048 -0.03071 -0.23667 -0.09150 63 4ZZ 0.40180 -0.08673 -0.16437 -0.19591 -0.24101 64 4XY -0.08059 -0.01482 -0.21765 0.30815 0.00570 65 4XZ -0.56991 0.16856 -0.11222 -0.15618 -0.26266 66 4YZ 0.18028 -0.21333 -0.00500 -0.62534 -0.03776 67 8 H 1S 0.21008 0.06277 0.04350 0.13710 0.01773 68 2S 0.01875 -0.30925 -0.07283 -0.07354 -0.11245 69 9 C 1S 0.02365 0.02330 -0.05025 0.03796 -0.00717 70 2S -0.05175 0.08744 0.02107 -0.08346 0.14491 71 2PX 0.11298 0.07835 0.00290 0.15150 -0.07215 72 2PY -0.10379 0.01497 -0.20690 -0.05679 0.03674 73 2PZ -0.09532 -0.05602 0.01595 -0.11304 0.04041 74 3S -0.38534 -1.61440 1.00989 -0.72516 -0.34798 75 3PX 0.22053 0.24514 0.00526 0.28577 0.05550 76 3PY 0.02577 0.41280 -0.75940 -0.24120 0.50817 77 3PZ -0.10747 -0.33119 -0.21390 -0.22893 0.18231 78 4XX -0.08051 -0.03248 -0.36444 -0.11658 -0.03846 79 4YY -0.02786 -0.05036 0.63496 0.13884 -0.07440 80 4ZZ 0.18315 0.10445 -0.40292 0.04413 0.03789 81 4XY 0.17944 -0.06893 -0.08026 0.17774 -0.27705 82 4XZ 0.12844 -0.00584 0.03903 0.28831 -0.22655 83 4YZ -0.10536 0.03965 0.12687 -0.16614 0.25672 84 10 C 1S 0.02361 -0.02330 0.04999 0.03834 0.00715 85 2S -0.05221 -0.08731 -0.02038 -0.08321 -0.14511 86 2PX 0.11319 -0.07843 -0.00379 0.15155 0.07214 87 2PY 0.10402 0.01494 -0.20720 0.05548 0.03664 88 2PZ -0.09523 0.05597 -0.01518 -0.11314 -0.04032 89 3S -0.38342 1.61414 -1.00526 -0.73442 0.34842 90 3PX 0.21936 -0.24526 -0.00654 0.28637 -0.05607 91 3PY -0.02427 0.41282 -0.76102 0.23526 0.50824 92 3PZ -0.10872 0.33111 0.21563 -0.22779 -0.18240 93 4XX -0.08102 0.03258 0.36530 -0.11438 0.03868 94 4YY -0.02752 0.05035 -0.63598 0.13446 0.07434 95 4ZZ 0.18333 -0.10459 0.40258 0.04713 -0.03802 96 4XY -0.17991 -0.06899 -0.07841 -0.17820 -0.27698 97 4XZ 0.12827 0.00594 -0.04095 0.28788 0.22638 98 4YZ 0.10558 0.03952 0.12605 0.16695 0.25674 99 11 H 1S -0.07212 0.00806 0.07848 -0.04866 0.10665 100 2S 0.06239 0.05627 -0.08943 -0.01785 -0.04162 101 12 H 1S -0.04109 -0.10359 -0.07554 -0.00910 -0.08900 102 2S -0.03302 -0.00451 0.00861 0.00807 0.14023 103 13 H 1S -0.07266 -0.00791 -0.07815 -0.04907 -0.10664 104 2S 0.06206 -0.05624 0.08960 -0.01741 0.04151 105 14 H 1S -0.04140 0.10358 0.07558 -0.00880 0.08907 106 2S -0.03365 0.00443 -0.00877 0.00812 -0.14014 107 15 C 1S -0.02819 0.00004 -0.00003 0.00509 0.00001 108 2S 0.02162 -0.00012 -0.00007 0.04200 -0.00007 109 2PX 0.10627 -0.00018 0.00007 -0.00354 -0.00004 110 2PY -0.00003 0.23748 0.02863 0.00021 -0.26352 111 2PZ -0.12237 0.00025 -0.00011 0.01811 -0.00002 112 3S 0.82252 -0.00098 0.00079 -0.14143 -0.00037 113 3PX 0.39876 -0.00048 0.00052 -0.09478 -0.00024 114 3PY -0.00010 0.38385 0.07618 0.00038 -0.32371 115 3PZ -0.13744 0.00031 0.00005 -0.03407 -0.00003 116 4XX 0.03509 -0.00002 -0.00003 0.02740 -0.00004 117 4YY -0.06659 0.00028 0.00005 -0.03732 -0.00001 118 4ZZ 0.00601 -0.00018 0.00005 -0.02052 0.00006 119 4XY -0.00005 0.28760 0.03966 0.00029 -0.29480 120 4XZ -0.21435 0.00037 -0.00017 0.01655 0.00004 121 4YZ 0.00009 -0.31453 -0.05473 -0.00028 0.25021 122 16 C 1S -0.00731 -0.02834 -0.03040 -0.00386 0.03090 123 2S -0.13379 0.01262 0.08599 -0.01202 0.07246 124 2PX -0.09604 0.09864 -0.06035 -0.04120 -0.01478 125 2PY -0.03314 0.22607 0.14243 -0.01461 -0.20941 126 2PZ -0.01800 -0.01264 0.03742 0.02671 0.03794 127 3S 0.31331 0.80297 0.80686 0.13600 -1.06268 128 3PX -0.09055 0.28595 -0.06662 -0.06483 -0.02412 129 3PY -0.00644 0.49680 0.40279 -0.01497 -0.72548 130 3PZ 0.18285 -0.11573 -0.06416 0.03471 -0.14262 131 4XX 0.01835 -0.21025 -0.15776 0.03012 0.27684 132 4YY -0.00789 0.44949 0.31152 -0.01381 -0.45847 133 4ZZ 0.02604 -0.23184 -0.18610 0.00997 0.13405 134 4XY -0.06202 -0.00080 0.02752 0.03072 0.00450 135 4XZ -0.13574 0.14539 -0.10568 -0.05352 0.03569 136 4YZ -0.00001 0.03017 0.15162 -0.01203 -0.14559 137 17 C 1S -0.00748 0.02833 0.03041 -0.00363 -0.03090 138 2S -0.13513 -0.01250 -0.08610 -0.01251 -0.07232 139 2PX -0.09626 -0.09869 0.06053 -0.04079 0.01467 140 2PY 0.03272 0.22589 0.14246 0.01573 -0.20930 141 2PZ -0.01810 0.01285 -0.03750 0.02655 -0.03797 142 3S 0.32085 -0.80293 -0.80729 0.12968 1.06271 143 3PX -0.09028 -0.28571 0.06693 -0.06448 0.02427 144 3PY 0.00338 0.49731 0.40254 0.01864 -0.72546 145 3PZ 0.18473 0.11572 0.06469 0.03525 0.14185 146 4XX 0.01808 0.21015 0.15758 0.03138 -0.27687 147 4YY -0.00708 -0.44959 -0.31162 -0.01641 0.45876 148 4ZZ 0.02561 0.23194 0.18629 0.01146 -0.13422 149 4XY 0.06193 -0.00054 0.02790 -0.03043 0.00407 150 4XZ -0.13559 -0.14518 0.10589 -0.05277 -0.03570 151 4YZ -0.00050 0.02958 0.15109 0.01315 -0.14492 152 18 H 1S -0.05739 0.00008 -0.00015 0.03386 0.00008 153 2S -0.07439 0.00004 -0.00008 0.03104 -0.00002 154 19 H 1S -0.06587 -0.04617 -0.13319 -0.00855 0.12073 155 2S 0.08259 -0.01479 0.03343 -0.03126 -0.22333 156 20 H 1S -0.06620 0.04607 0.13315 -0.00759 -0.12062 157 2S 0.08329 0.01440 -0.03293 -0.03178 0.22307 158 21 H 1S 0.00960 -0.00004 0.00006 -0.01943 0.00000 159 2S 0.02429 0.00000 0.00011 -0.02394 -0.00007 160 22 O 1S 0.01671 0.03421 0.00352 0.00526 -0.01773 161 2S 0.31762 0.21082 -0.07606 0.00122 -0.19134 162 2PX 0.00733 -0.04120 -0.03335 -0.01521 0.02101 163 2PY -0.03193 0.02011 0.00967 -0.00918 -0.00165 164 2PZ 0.00065 -0.00691 0.01975 -0.00425 -0.01403 165 3S -1.01861 -0.86978 0.11813 -0.07212 0.54212 166 3PX -0.11652 0.07648 0.13830 -0.05644 -0.14033 167 3PY 0.40846 0.29973 -0.02471 0.02466 -0.24707 168 3PZ -0.01775 -0.01575 -0.10428 0.08784 0.09950 169 4XX 0.05857 0.05376 0.03424 -0.01326 -0.09931 170 4YY -0.16241 -0.14807 -0.03487 0.03556 0.15092 171 4ZZ 0.18016 0.22791 0.01166 0.00515 -0.08052 172 4XY 0.03917 -0.06178 -0.05151 0.07646 0.11450 173 4XZ 0.03350 0.15810 -0.06370 0.04852 -0.11874 174 4YZ 0.04084 0.05193 0.02821 -0.03148 -0.09222 175 23 O 1S 0.01672 -0.03424 -0.00355 0.00523 0.01775 176 2S 0.31746 -0.21146 0.07646 0.00141 0.19107 177 2PX 0.00725 0.04125 0.03348 -0.01502 -0.02105 178 2PY 0.03190 0.02002 0.00970 0.00925 -0.00175 179 2PZ 0.00073 0.00685 -0.01970 -0.00440 0.01404 180 3S -1.01767 0.87179 -0.11878 -0.07222 -0.54154 181 3PX -0.11565 -0.07665 -0.13817 -0.05732 0.14031 182 3PY -0.40839 0.30077 -0.02518 -0.02470 -0.24649 183 3PZ -0.01840 0.01626 0.10365 0.08862 -0.09954 184 4XX 0.05871 -0.05402 -0.03405 -0.01348 0.09893 185 4YY -0.16265 0.14839 0.03427 0.03587 -0.15016 186 4ZZ 0.18018 -0.22810 -0.01145 0.00507 0.08023 187 4XY -0.03901 -0.06174 -0.05122 -0.07692 0.11447 188 4XZ 0.03349 -0.15820 0.06329 0.04881 0.11918 189 4YZ -0.04126 0.05235 0.02804 0.03183 -0.09239 171 172 173 174 175 V V V V V Eigenvalues -- 2.73518 2.75551 2.83975 2.85337 2.86958 1 1 C 1S -0.00342 0.08033 0.00168 -0.05323 -0.00938 2 2S -0.05437 0.88625 -0.07901 -0.90346 -0.07527 3 2PX 0.00507 -0.07539 0.01096 -0.03434 -0.00020 4 2PY 0.00898 -0.00332 0.00645 0.08640 0.01458 5 2PZ -0.01740 -0.11307 0.06095 0.02163 -0.02436 6 3S 0.12354 -4.65107 0.31975 2.78114 0.31724 7 3PX 0.01438 -0.39351 0.07769 -0.38052 0.10330 8 3PY 0.00174 2.15444 -0.19015 -1.32019 -0.12197 9 3PZ -0.12222 -0.18042 -0.00104 0.23325 -0.25040 10 4XX 0.02247 -0.05536 -0.03756 0.14042 0.04433 11 4YY 0.01963 -0.16891 0.03748 0.04581 -0.02547 12 4ZZ -0.02506 -0.00315 0.06234 0.05544 -0.01552 13 4XY -0.03697 0.15452 -0.03384 0.16462 -0.05538 14 4XZ 0.02304 0.41409 -0.02559 -0.02818 -0.01769 15 4YZ 0.01698 0.16435 -0.04059 -0.08177 0.06346 16 2 H 1S -0.03781 0.10988 -0.01648 -0.03227 -0.00174 17 2S 0.01969 -0.51353 0.09176 0.21564 0.03626 18 3 C 1S -0.00385 -0.04716 0.01112 0.00236 -0.00769 19 2S -0.06165 -0.33383 0.07602 -0.17615 0.05112 20 2PX 0.00354 0.02717 -0.00420 -0.03763 -0.01414 21 2PY 0.02582 0.12734 -0.02847 -0.01487 -0.00382 22 2PZ -0.01288 -0.13712 0.01824 0.11990 -0.01978 23 3S 0.13181 3.80504 -0.53885 -1.21969 0.09423 24 3PX 0.00239 0.82240 -0.06840 -0.34857 0.03158 25 3PY -0.01110 -0.73614 0.16477 -0.06316 0.07477 26 3PZ -0.06675 -1.92222 0.28329 0.62665 -0.05345 27 4XX -0.01257 -0.19169 0.01814 0.08920 -0.02489 28 4YY 0.01195 -0.18545 0.04494 -0.03321 -0.04330 29 4ZZ 0.02145 0.37509 -0.05664 -0.03427 0.02867 30 4XY 0.01880 -0.18331 -0.03787 0.11858 0.01428 31 4XZ 0.02498 -0.15606 0.02280 0.08023 0.00268 32 4YZ -0.02694 0.03398 0.00737 0.00913 -0.02898 33 4 H 1S 0.02333 -0.10242 0.00274 0.03393 0.00223 34 2S -0.00834 0.49575 -0.08152 -0.12660 0.02632 35 5 C 1S -0.00369 0.04719 -0.01113 -0.00235 -0.00774 36 2S -0.06030 0.33429 -0.07603 0.17596 0.05101 37 2PX 0.00346 -0.02738 0.00425 0.03765 -0.01407 38 2PY -0.02514 0.12748 -0.02851 -0.01477 0.00370 39 2PZ -0.01239 0.13731 -0.01833 -0.11985 -0.02004 40 3S 0.11794 -3.80671 0.53932 1.21982 0.09920 41 3PX -0.00085 -0.82262 0.06850 0.34852 0.03281 42 3PY 0.00849 -0.73651 0.16471 -0.06295 -0.07382 43 3PZ -0.05937 1.92262 -0.28340 -0.62664 -0.05597 44 4XX -0.01196 0.19175 -0.01818 -0.08912 -0.02512 45 4YY 0.01298 0.18540 -0.04495 0.03319 -0.04345 46 4ZZ 0.01982 -0.37536 0.05673 0.03431 0.02899 47 4XY -0.01963 -0.18323 -0.03787 0.11863 -0.01414 48 4XZ 0.02555 0.15629 -0.02292 -0.08012 0.00238 49 4YZ 0.02702 0.03402 0.00741 0.00905 0.02888 50 6 H 1S 0.02372 0.10250 -0.00277 -0.03396 0.00214 51 2S -0.01031 -0.49573 0.08153 0.12654 0.02699 52 7 C 1S -0.00376 -0.08033 -0.00167 0.05322 -0.00929 53 2S -0.05752 -0.88615 0.07892 0.90355 -0.07347 54 2PX 0.00541 0.07531 -0.01092 0.03425 -0.00024 55 2PY -0.00891 -0.00320 0.00640 0.08650 -0.01445 56 2PZ -0.01700 0.11323 -0.06096 -0.02168 -0.02453 57 3S 0.14136 4.65203 -0.32013 -2.78064 0.31004 58 3PX 0.01622 0.39322 -0.07768 0.38070 0.10299 59 3PY 0.00644 2.15485 -0.19040 -1.32000 0.11845 60 3PZ -0.12174 0.18180 0.00060 -0.23337 -0.25058 61 4XX 0.02270 0.05506 0.03759 -0.14040 0.04423 62 4YY 0.02019 0.16929 -0.03752 -0.04590 -0.02582 63 4ZZ -0.02518 0.00317 -0.06238 -0.05532 -0.01576 64 4XY 0.03760 0.15458 -0.03386 0.16469 0.05526 65 4XZ 0.02136 -0.41438 0.02582 0.02811 -0.01726 66 4YZ -0.01636 0.16472 -0.04071 -0.08168 -0.06372 67 8 H 1S -0.03821 -0.11010 0.01651 0.03234 -0.00159 68 2S 0.02161 0.51362 -0.09184 -0.21572 0.03539 69 9 C 1S 0.00447 -0.04133 0.00244 0.02724 0.01285 70 2S 0.04299 -0.28752 -0.00101 0.15230 0.08713 71 2PX -0.00296 -0.15499 0.02038 0.07648 0.00758 72 2PY -0.00263 0.13798 -0.01687 0.03676 -0.03043 73 2PZ -0.00147 0.13649 -0.00727 -0.02582 -0.02317 74 3S -0.14011 2.60673 -0.15805 -1.64954 -0.37463 75 3PX 0.08581 -0.94451 0.03270 0.10430 0.22540 76 3PY -0.02616 0.00407 -0.05242 0.51373 -0.02947 77 3PZ -0.02728 0.67436 -0.05204 -0.30858 -0.05885 78 4XX -0.00406 0.21988 -0.05849 0.06481 -0.03630 79 4YY 0.01316 -0.38250 0.06778 -0.12486 0.02605 80 4ZZ -0.01351 0.15596 0.01092 0.06275 0.01048 81 4XY 0.00862 -0.08375 -0.01228 -0.00044 0.02811 82 4XZ 0.02252 -0.25805 -0.01077 -0.03204 0.04850 83 4YZ 0.00798 0.09507 0.00406 0.03285 -0.00375 84 10 C 1S 0.00462 0.04132 -0.00244 -0.02724 0.01276 85 2S 0.04419 0.28762 0.00095 -0.15219 0.08644 86 2PX -0.00232 0.15496 -0.02038 -0.07651 0.00743 87 2PY 0.00322 0.13809 -0.01691 0.03679 0.03034 88 2PZ -0.00204 -0.13650 0.00729 0.02575 -0.02302 89 3S -0.15033 -2.60689 0.15810 1.64953 -0.36948 90 3PX 0.08945 0.94464 -0.03274 -0.10456 0.22358 91 3PY 0.02659 0.00437 -0.05235 0.51369 0.03052 92 3PZ -0.02984 -0.67414 0.05213 0.30846 -0.05777 93 4XX -0.00498 -0.22000 0.05848 -0.06479 -0.03615 94 4YY 0.01476 0.38235 -0.06777 0.12481 0.02576 95 4ZZ -0.01422 -0.15579 -0.01088 -0.06280 0.01060 96 4XY -0.00909 -0.08402 -0.01218 -0.00068 -0.02821 97 4XZ 0.02368 0.25801 0.01071 0.03218 0.04827 98 4YZ -0.00747 0.09506 0.00406 0.03277 0.00384 99 11 H 1S 0.03255 -0.14206 -0.00256 0.03233 0.04012 100 2S -0.03633 -0.01411 0.02356 0.01038 -0.03348 101 12 H 1S -0.00464 0.09205 -0.03583 -0.08324 -0.00116 102 2S -0.00655 0.00368 -0.00528 -0.12901 -0.04143 103 13 H 1S 0.03307 0.14197 0.00256 -0.03228 0.03975 104 2S -0.03604 0.01432 -0.02352 -0.01041 -0.03327 105 14 H 1S -0.00498 -0.09201 0.03586 0.08312 -0.00100 106 2S -0.00666 -0.00372 0.00528 0.12901 -0.04161 107 15 C 1S 0.05042 -0.00016 0.00002 0.00002 -0.08259 108 2S -0.06204 0.00038 0.00001 -0.00004 0.15474 109 2PX -0.15252 0.00050 -0.00010 -0.00004 0.27044 110 2PY 0.00028 0.28405 0.45956 -0.47008 -0.00004 111 2PZ 0.14936 -0.00041 0.00023 -0.00012 -0.25160 112 3S -1.25083 0.00379 -0.00047 -0.00065 1.98896 113 3PX -0.18398 0.00078 -0.00014 -0.00005 0.40567 114 3PY 0.00036 0.33181 0.43688 -0.27045 -0.00001 115 3PZ 0.10873 -0.00028 0.00019 0.00006 -0.33439 116 4XX 0.43617 -0.00107 0.00008 0.00021 -0.28374 117 4YY -0.76218 0.00185 0.00006 -0.00047 0.46052 118 4ZZ 0.41403 -0.00106 -0.00012 0.00026 -0.25624 119 4XY 0.00065 0.31293 0.30527 -0.45021 -0.00027 120 4XZ -0.02231 -0.00005 0.00016 -0.00017 -0.18878 121 4YZ -0.00085 -0.23900 -0.37333 0.27603 0.00045 122 16 C 1S 0.03030 -0.01242 0.04031 -0.11359 0.03976 123 2S -0.05160 -0.01270 0.14385 -0.92970 -0.15593 124 2PX 0.24495 -0.08865 -0.00967 -0.24726 0.34739 125 2PY 0.16310 0.17963 -0.28852 0.14079 0.10579 126 2PZ -0.12045 -0.03900 0.05530 -0.01621 -0.20704 127 3S -0.68061 0.46451 -1.87984 6.26351 -1.13777 128 3PX 0.20684 -0.08417 0.24607 -0.80097 0.47098 129 3PY 0.18453 0.61070 -0.88673 2.33323 0.35702 130 3PZ -0.19777 -0.08068 -0.46354 2.16765 -0.36951 131 4XX -0.04206 -0.25468 0.24374 -0.00578 -0.26422 132 4YY -0.04270 0.45802 -0.58769 0.28979 0.21173 133 4ZZ 0.11672 -0.10506 0.27851 -0.08891 0.00474 134 4XY -0.23984 -0.01228 -0.46115 -0.16805 -0.17693 135 4XZ 0.18005 -0.14871 0.01662 -0.35340 0.40158 136 4YZ 0.14919 0.15677 0.38854 0.44556 0.12442 137 17 C 1S 0.03034 0.01232 -0.04031 0.11359 0.03982 138 2S -0.05129 0.01266 -0.14383 0.93000 -0.15527 139 2PX 0.24520 0.08804 0.00970 0.24700 0.34722 140 2PY -0.16225 0.18034 -0.28851 0.14089 -0.10558 141 2PZ -0.12035 0.03943 -0.05553 0.01645 -0.20701 142 3S -0.68227 -0.46238 1.87989 -6.26350 -1.14062 143 3PX 0.20716 0.08320 -0.24601 0.80003 0.47155 144 3PY -0.18219 0.61055 -0.88716 2.33535 -0.35573 145 3PZ -0.19767 0.08226 0.46293 -2.16593 -0.37113 146 4XX -0.04132 0.25474 -0.24349 0.00582 -0.26451 147 4YY -0.04405 -0.45786 0.58691 -0.29049 0.21232 148 4ZZ 0.11692 0.10474 -0.27792 0.08961 0.00453 149 4XY 0.23990 -0.01308 -0.46115 -0.16829 0.17609 150 4XZ 0.18072 0.14809 -0.01720 0.35274 0.40163 151 4YZ -0.14898 0.15669 0.38932 0.44521 -0.12386 152 18 H 1S -0.07393 0.00005 -0.00001 0.00002 -0.04680 153 2S 0.21980 -0.00050 0.00008 -0.00001 -0.13570 154 19 H 1S -0.00051 -0.14492 -0.20837 -0.31686 0.03295 155 2S 0.07378 0.23132 -0.08974 0.78290 0.04781 156 20 H 1S -0.00019 0.14499 0.20833 0.31653 0.03298 157 2S 0.07307 -0.23113 0.08975 -0.78275 0.04751 158 21 H 1S -0.08212 0.00020 -0.00003 0.00001 0.00109 159 2S 0.18917 -0.00040 0.00005 0.00008 -0.13786 160 22 O 1S -0.05281 0.01163 0.03959 -0.02081 -0.00727 161 2S -0.47197 0.20422 0.29961 -0.88315 -0.09047 162 2PX 0.00561 -0.01339 -0.02570 -0.05142 -0.06064 163 2PY -0.05162 0.01100 0.01319 0.05742 -0.05714 164 2PZ 0.00013 0.02571 0.02155 0.00535 0.04159 165 3S 1.73585 -0.58737 -1.25424 2.88455 0.32059 166 3PX 0.18136 0.12583 0.01449 0.70675 1.16779 167 3PY -0.37580 0.21548 0.35891 -0.98767 0.34370 168 3PZ -0.04182 -0.16786 -0.10873 -0.10407 -0.79017 169 4XX 0.24468 0.10084 -0.08370 0.02779 0.35599 170 4YY -0.40959 -0.14915 0.08176 0.28384 -0.33316 171 4ZZ -0.07539 0.03514 0.17911 -0.23040 0.00763 172 4XY 0.18858 -0.17451 -0.41460 -0.10548 -0.65152 173 4XZ -0.58781 0.05846 0.22997 -0.13465 -0.23669 174 4YZ -0.19217 0.13132 0.28729 -0.11550 0.45817 175 23 O 1S -0.05283 -0.01141 -0.03961 0.02081 -0.00728 176 2S -0.47265 -0.20183 -0.29966 0.88316 -0.08998 177 2PX 0.00562 0.01332 0.02575 0.05143 -0.06059 178 2PY 0.05163 0.01094 0.01323 0.05742 0.05713 179 2PZ 0.00009 -0.02564 -0.02156 -0.00535 0.04162 180 3S 1.73761 0.57905 1.25463 -2.88461 0.31922 181 3PX 0.18106 -0.12585 -0.01488 -0.70712 1.16784 182 3PY 0.37653 0.21270 0.35892 -0.98772 -0.34333 183 3PZ -0.04112 0.16746 0.10922 0.10382 -0.79068 184 4XX 0.24442 -0.10125 0.08387 -0.02790 0.35590 185 4YY -0.40940 0.14981 -0.08253 -0.28362 -0.33266 186 4ZZ -0.07518 -0.03444 -0.17866 0.23026 0.00705 187 4XY -0.18824 -0.17327 -0.41471 -0.10592 0.65201 188 4XZ -0.58816 -0.05649 -0.23058 0.13470 -0.23625 189 4YZ 0.19199 0.13027 0.28756 -0.11561 -0.45871 176 177 178 179 180 V V V V V Eigenvalues -- 2.93931 3.12534 3.13298 4.01601 4.11845 1 1 C 1S 0.00602 0.04535 -0.03686 -0.01054 -0.01875 2 2S -0.11948 0.49830 0.18612 -0.10370 -0.51313 3 2PX 0.15146 -0.00394 -0.02833 -0.01317 -0.02051 4 2PY 0.12283 -0.03561 -0.08279 0.01725 0.00722 5 2PZ -0.30069 -0.03061 0.19951 -0.00832 0.05422 6 3S -0.65531 -2.17081 1.09576 0.41940 1.80442 7 3PX 0.67608 -0.03524 0.23966 0.10982 0.01510 8 3PY 0.18731 1.05980 -0.45900 -0.20908 -1.03307 9 3PZ -1.25654 0.10219 0.18407 -0.15762 -0.05357 10 4XX 0.22922 -0.13319 -0.02580 0.03070 0.14732 11 4YY -0.05662 0.13578 -0.46177 -0.01617 0.08877 12 4ZZ -0.23700 -0.13924 0.36421 0.01332 0.13768 13 4XY -0.28300 -0.00944 0.00708 -0.01886 0.01941 14 4XZ -0.01325 0.17025 -0.39866 -0.00709 -0.08652 15 4YZ 0.53986 -0.02836 0.00100 0.03828 -0.01433 16 2 H 1S 0.02369 -0.05954 0.21085 0.00419 0.00810 17 2S -0.05569 -0.18394 -0.03068 0.07245 0.25038 18 3 C 1S -0.00507 -0.01739 0.05130 0.02065 -0.05332 19 2S -0.01831 0.18460 -0.03308 -0.19714 0.54064 20 2PX 0.08155 0.01306 -0.00565 -0.00672 -0.05296 21 2PY 0.40691 -0.03918 0.06029 0.02936 0.05016 22 2PZ -0.23146 -0.07111 0.07851 -0.00271 0.05127 23 3S 0.30588 1.14103 -1.66930 -0.05254 -1.17463 24 3PX 0.24283 0.32898 -0.33041 -0.05217 -0.18386 25 3PY 1.30903 -0.31581 0.40832 -0.02459 0.35241 26 3PZ -0.99148 -0.47549 0.72843 0.01602 0.61393 27 4XX 0.02858 -0.14925 0.29058 0.09779 -0.18979 28 4YY -0.64763 0.16747 -0.33206 0.09613 -0.38769 29 4ZZ 0.59836 -0.11357 0.11902 0.09012 -0.31415 30 4XY 0.17266 0.01011 -0.21322 0.01657 -0.01121 31 4XZ -0.24724 0.00201 -0.06974 0.03140 0.05286 32 4YZ -0.34458 -0.21798 0.67692 -0.00205 0.03130 33 4 H 1S -0.00892 0.10721 -0.29239 -0.00290 0.03474 34 2S 0.03766 0.10833 -0.04197 0.01708 -0.19378 35 5 C 1S 0.00506 0.01740 -0.05129 0.02061 0.05333 36 2S 0.01825 -0.18458 0.03314 -0.19690 -0.54083 37 2PX -0.08168 -0.01307 0.00567 -0.00672 0.05296 38 2PY 0.40686 -0.03919 0.06026 -0.02940 0.05009 39 2PZ 0.23158 0.07109 -0.07850 -0.00273 -0.05125 40 3S -0.30568 -1.14090 1.66940 -0.05296 1.17389 41 3PX -0.24311 -0.32892 0.33051 -0.05255 0.18381 42 3PY 1.30873 -0.31607 0.40847 0.02442 0.35297 43 3PZ 0.99170 0.47535 -0.72829 0.01646 -0.61368 44 4XX -0.02871 0.14923 -0.29057 0.09767 0.18992 45 4YY 0.64781 -0.16736 0.33180 0.09591 0.38777 46 4ZZ -0.59847 0.11352 -0.11879 0.08997 0.31422 47 4XY 0.17256 0.01018 -0.21342 -0.01657 -0.01128 48 4XZ 0.24744 -0.00205 0.06957 0.03142 -0.05283 49 4YZ -0.34421 -0.21805 0.67707 0.00203 0.03135 50 6 H 1S 0.00891 -0.10724 0.29240 -0.00296 -0.03466 51 2S -0.03768 -0.10829 0.04196 0.01691 0.19382 52 7 C 1S -0.00601 -0.04534 0.03686 -0.01059 0.01865 53 2S 0.11951 -0.49850 -0.18631 -0.10376 0.51346 54 2PX -0.15158 0.00400 0.02839 -0.01322 0.02046 55 2PY 0.12277 -0.03561 -0.08277 -0.01727 0.00717 56 2PZ 0.30079 0.03067 -0.19951 -0.00829 -0.05428 57 3S 0.65521 2.17093 -1.09569 0.42045 -1.80324 58 3PX -0.67657 0.03535 -0.23944 0.11009 -0.01540 59 3PY 0.18681 1.05968 -0.45906 0.20975 -1.03266 60 3PZ 1.25613 -0.10241 -0.18443 -0.15749 0.05387 61 4XX -0.22912 0.13317 0.02552 0.03070 -0.14755 62 4YY 0.05636 -0.13567 0.46193 -0.01627 -0.08915 63 4ZZ 0.23720 0.13925 -0.36404 0.01323 -0.13803 64 4XY -0.28326 -0.00937 0.00696 0.01886 0.01930 65 4XZ 0.01298 -0.17025 0.39887 -0.00711 0.08666 66 4YZ 0.53979 -0.02853 0.00135 -0.03829 -0.01427 67 8 H 1S -0.02374 0.05944 -0.21097 0.00427 -0.00805 68 2S 0.05568 0.18385 0.03063 0.07255 -0.25032 69 9 C 1S 0.00088 -0.03668 0.02750 -0.02741 -0.00503 70 2S -0.01446 -0.25603 -0.06032 0.30899 0.52313 71 2PX 0.08833 -0.05582 0.08956 0.00685 0.01757 72 2PY -0.13237 0.02766 -0.04806 -0.02599 0.00449 73 2PZ -0.07896 0.06388 -0.05660 -0.01788 -0.05316 74 3S -0.18123 1.84251 -0.68050 -0.23924 -1.54063 75 3PX 0.52522 -0.63489 0.08377 0.19670 0.68717 76 3PY -0.73798 -0.34520 0.00656 -0.02245 0.42086 77 3PZ -0.18513 0.23526 -0.14155 -0.07409 -0.16167 78 4XX -0.23668 0.04147 -0.04206 -0.16959 -0.17484 79 4YY 0.36500 -0.00442 -0.02368 -0.11395 -0.17701 80 4ZZ -0.14132 -0.01651 0.17392 -0.14352 -0.15392 81 4XY 0.08590 -0.08522 0.24882 0.01407 0.00090 82 4XZ 0.21633 -0.08043 0.07109 0.03062 0.06032 83 4YZ -0.08443 0.04835 -0.17597 0.00359 -0.00074 84 10 C 1S -0.00088 0.03667 -0.02750 -0.02741 0.00514 85 2S 0.01454 0.25624 0.06046 0.30916 -0.52382 86 2PX -0.08833 0.05582 -0.08962 0.00692 -0.01761 87 2PY -0.13241 0.02772 -0.04810 0.02599 0.00445 88 2PZ 0.07896 -0.06391 0.05657 -0.01789 0.05325 89 3S 0.18117 -1.84300 0.68031 -0.24008 1.54049 90 3PX -0.52483 0.63531 -0.08371 0.19660 -0.68747 91 3PY -0.73818 -0.34481 0.00656 0.02257 0.42043 92 3PZ 0.18530 -0.23488 0.14157 -0.07431 0.16110 93 4XX 0.23676 -0.04157 0.04192 -0.16967 0.17535 94 4YY -0.36496 0.00429 0.02385 -0.11401 0.17742 95 4ZZ 0.14119 0.01654 -0.17401 -0.14355 0.15431 96 4XY 0.08629 -0.08517 0.24888 -0.01411 0.00085 97 4XZ -0.21631 0.08037 -0.07096 0.03062 -0.06033 98 4YZ -0.08438 0.04838 -0.17606 -0.00357 -0.00082 99 11 H 1S 0.02518 -0.10470 -0.07693 0.04951 0.12485 100 2S 0.03121 0.01920 0.11816 -0.06101 -0.04547 101 12 H 1S 0.01089 0.02432 -0.00672 0.01527 -0.03007 102 2S 0.02657 -0.03957 -0.04697 -0.05952 0.15193 103 13 H 1S -0.02512 0.10473 0.07704 0.04947 -0.12488 104 2S -0.03111 -0.01894 -0.11813 -0.06089 0.04518 105 14 H 1S -0.01089 -0.02424 0.00671 0.01519 0.02999 106 2S -0.02658 0.03946 0.04694 -0.05971 -0.15172 107 15 C 1S 0.00000 0.00000 0.00000 -0.13145 -0.00012 108 2S -0.00003 0.00005 0.00001 1.11661 0.00077 109 2PX -0.00001 0.00002 0.00001 -0.15422 -0.00009 110 2PY -0.02643 -0.25707 -0.09760 -0.00003 -0.07442 111 2PZ -0.00001 -0.00008 -0.00003 0.11640 0.00002 112 3S -0.00001 -0.00025 -0.00003 -1.95649 -0.00065 113 3PX 0.00003 0.00001 0.00006 -0.64066 -0.00018 114 3PY -0.03702 -0.69790 -0.27015 -0.00006 -0.34610 115 3PZ 0.00004 -0.00027 -0.00012 0.59612 0.00021 116 4XX 0.00002 0.00007 0.00002 -0.63993 -0.00052 117 4YY -0.00003 -0.00031 -0.00009 -0.47647 -0.00035 118 4ZZ 0.00003 0.00019 0.00005 -0.63100 -0.00058 119 4XY -0.04638 -0.30697 -0.12026 -0.00006 0.03941 120 4XZ -0.00001 -0.00015 -0.00007 0.05110 0.00003 121 4YZ 0.03299 0.25630 0.09350 0.00011 -0.08658 122 16 C 1S -0.00290 0.06920 0.01958 -0.01863 0.07736 123 2S -0.04295 0.26032 0.14921 0.33032 -0.99447 124 2PX -0.00006 0.36333 0.15247 0.05877 -0.15798 125 2PY 0.02692 0.22967 0.07363 0.05869 0.10128 126 2PZ -0.01855 -0.15059 -0.03033 -0.00452 0.04003 127 3S 0.08903 -3.36640 -1.07588 -0.99442 3.18767 128 3PX 0.14287 1.18677 0.44572 0.41174 -1.44365 129 3PY 0.02879 -0.47404 -0.06572 0.10985 0.70175 130 3PZ -0.00488 -1.59947 -0.62588 -0.36748 1.62297 131 4XX -0.01015 -0.37804 -0.13219 -0.09821 0.51340 132 4YY 0.04027 0.29068 0.09310 -0.10288 0.56214 133 4ZZ -0.02482 0.06379 -0.01669 -0.07338 0.40069 134 4XY -0.08202 -0.40184 -0.15536 0.08061 -0.00826 135 4XZ 0.01217 0.41357 0.16451 0.07106 -0.14478 136 4YZ 0.09621 0.30472 0.09650 -0.04953 0.02587 137 17 C 1S 0.00291 -0.06926 -0.01961 -0.01859 -0.07713 138 2S 0.04292 -0.26029 -0.14923 0.32965 0.99366 139 2PX 0.00005 -0.36331 -0.15247 0.05865 0.15795 140 2PY 0.02690 0.22948 0.07353 -0.05879 0.10133 141 2PZ 0.01858 0.15074 0.03035 -0.00457 -0.03987 142 3S -0.08915 3.36699 1.07606 -0.99109 -3.18991 143 3PX -0.14286 -1.18700 -0.44564 0.41052 1.44415 144 3PY 0.02876 -0.47558 -0.06617 -0.11053 0.70313 145 3PZ 0.00483 1.59956 0.62588 -0.36615 -1.62329 146 4XX 0.01012 0.37831 0.13221 -0.09793 -0.51274 147 4YY -0.04038 -0.29140 -0.09335 -0.10253 -0.56146 148 4ZZ 0.02501 -0.06355 0.01678 -0.07314 -0.39986 149 4XY -0.08200 -0.40138 -0.15514 -0.08058 -0.00846 150 4XZ -0.01227 -0.41409 -0.16462 0.07085 0.14482 151 4YZ 0.09612 0.30449 0.09640 0.04939 0.02573 152 18 H 1S -0.00001 0.00002 -0.00001 0.25152 0.00013 153 2S -0.00003 0.00003 0.00004 -0.09877 -0.00017 154 19 H 1S -0.06833 -0.17314 -0.04243 0.09874 -0.05489 155 2S 0.04708 -0.22284 -0.11416 -0.03233 0.50292 156 20 H 1S 0.06824 0.17324 0.04244 0.09860 0.05481 157 2S -0.04712 0.22287 0.11407 -0.03172 -0.50270 158 21 H 1S 0.00000 0.00001 0.00001 0.23503 0.00014 159 2S 0.00002 -0.00001 0.00001 -0.01747 -0.00002 160 22 O 1S 0.00443 -0.00920 0.00188 -0.38932 -0.39109 161 2S -0.02119 0.49440 0.16077 -0.43030 -0.61591 162 2PX -0.02098 0.00793 -0.00027 -0.05884 -0.07215 163 2PY -0.00402 0.03182 0.01298 0.13640 0.16017 164 2PZ 0.00727 -0.00346 -0.00626 0.01882 0.01294 165 3S -0.02694 -1.64244 -0.61540 4.79798 5.38650 166 3PX -0.02487 -1.40616 -0.51607 0.23183 0.97193 167 3PY -0.01060 0.08594 0.01477 -0.99219 -0.85584 168 3PZ 0.04646 0.82461 0.31660 -0.03334 -0.42869 169 4XX -0.02234 -0.53898 -0.18596 -1.22698 -1.10449 170 4YY 0.06290 0.28928 0.12012 -1.14546 -1.23329 171 4ZZ -0.01088 -0.09775 -0.01028 -1.33195 -1.34824 172 4XY 0.02575 0.42944 0.15340 0.05138 -0.16986 173 4XZ 0.03081 0.33193 0.12439 -0.10160 -0.23762 174 4YZ -0.01527 -0.31170 -0.10861 -0.08750 0.07263 175 23 O 1S -0.00444 0.00918 -0.00190 -0.38975 0.39066 176 2S 0.02118 -0.49418 -0.16072 -0.43084 0.61533 177 2PX 0.02101 -0.00787 0.00030 -0.05887 0.07198 178 2PY -0.00402 0.03183 0.01297 -0.13661 0.16004 179 2PZ -0.00726 0.00345 0.00626 0.01873 -0.01276 180 3S 0.02713 1.64216 0.61551 4.80342 -5.38096 181 3PX 0.02485 1.40569 0.51601 0.23233 -0.97122 182 3PY -0.01048 0.08692 0.01520 0.99317 -0.85535 183 3PZ -0.04653 -0.82435 -0.31663 -0.03288 0.42792 184 4XX 0.02229 0.53863 0.18582 -1.22826 1.10321 185 4YY -0.06289 -0.28868 -0.11995 -1.14691 1.23187 186 4ZZ 0.01082 0.09736 0.01010 -1.33331 1.34681 187 4XY 0.02580 0.42978 0.15361 -0.05119 -0.17015 188 4XZ -0.03081 -0.33147 -0.12427 -0.10186 0.23741 189 4YZ -0.01536 -0.31206 -0.10880 0.08760 0.07272 181 182 183 184 185 V V V V V Eigenvalues -- 4.15138 4.24721 4.28718 4.38999 4.42132 1 1 C 1S -0.13156 0.06519 -0.01378 -0.03760 0.20291 2 2S 0.80391 -0.29505 -0.04837 0.11398 -0.64589 3 2PX 0.03258 -0.05430 0.02682 -0.02701 -0.02763 4 2PY -0.02982 -0.03550 -0.02012 -0.02091 -0.06125 5 2PZ 0.03094 0.12014 -0.00131 0.06006 -0.08331 6 3S 0.31563 -0.47076 0.05114 0.06225 -1.50576 7 3PX 0.01452 0.20132 -0.22734 0.00156 0.00036 8 3PY -0.02304 0.04157 -0.04093 0.02443 0.68848 9 3PZ -0.01876 -0.16854 0.15789 -0.21320 -0.08826 10 4XX -0.44715 0.17056 0.03468 -0.08462 0.65449 11 4YY -0.53454 0.26279 -0.03524 -0.13550 0.62827 12 4ZZ -0.42963 0.30987 0.03279 -0.02684 0.54902 13 4XY -0.03655 0.04853 0.01399 0.03266 0.01151 14 4XZ -0.06500 -0.00880 -0.03522 0.01388 0.11695 15 4YZ 0.01186 -0.10423 -0.00451 -0.03495 0.03352 16 2 H 1S 0.07886 -0.02297 0.01021 0.01686 -0.07367 17 2S -0.11908 0.09259 -0.01255 -0.04175 -0.05299 18 3 C 1S -0.14947 -0.22550 -0.06655 -0.21636 0.21565 19 2S 1.05621 1.24666 0.41081 1.06735 -1.27722 20 2PX 0.03308 -0.01979 0.00664 0.01991 -0.02545 21 2PY -0.04193 -0.04985 -0.02374 -0.01057 -0.15452 22 2PZ -0.02758 0.11117 0.03641 0.07998 -0.04618 23 3S 0.28350 0.94389 -0.00523 0.91791 -0.43757 24 3PX -0.07505 0.01552 -0.02495 -0.04093 0.26551 25 3PY 0.07014 0.03716 -0.07069 -0.00280 0.15793 26 3PZ 0.10347 -0.21771 0.02101 -0.22239 -0.34855 27 4XX -0.58772 -0.86475 -0.25549 -0.81775 0.82840 28 4YY -0.55655 -0.76592 -0.25023 -0.71243 1.02156 29 4ZZ -0.58595 -0.91604 -0.27062 -0.79604 0.81195 30 4XY 0.00638 -0.02540 0.01553 0.01228 -0.02983 31 4XZ -0.00231 0.01758 0.03316 0.04288 0.00583 32 4YZ -0.01420 0.03735 0.00964 -0.00784 -0.01485 33 4 H 1S 0.05497 0.07107 0.04339 0.09676 -0.04941 34 2S -0.18342 -0.11740 -0.03252 -0.17071 0.27625 35 5 C 1S -0.14941 -0.22558 -0.06656 -0.21646 -0.21528 36 2S 1.05563 1.24717 0.41107 1.06817 1.27546 37 2PX 0.03309 -0.01981 0.00660 0.01994 0.02549 38 2PY 0.04201 0.04976 0.02371 0.01044 -0.15471 39 2PZ -0.02759 0.11120 0.03644 0.07998 0.04580 40 3S 0.28494 0.94404 -0.00616 0.91593 0.43474 41 3PX -0.07471 0.01540 -0.02501 -0.04159 -0.26569 42 3PY -0.06970 -0.03696 0.07046 0.00222 0.15807 43 3PZ 0.10261 -0.21748 0.02138 -0.22103 0.34933 44 4XX -0.58748 -0.86507 -0.25559 -0.81817 -0.82697 45 4YY -0.55615 -0.76632 -0.25036 -0.71302 -1.02028 46 4ZZ -0.58566 -0.91637 -0.27075 -0.79644 -0.81038 47 4XY -0.00636 0.02540 -0.01552 -0.01234 -0.02986 48 4XZ -0.00233 0.01765 0.03315 0.04286 -0.00595 49 4YZ 0.01420 -0.03733 -0.00964 0.00786 -0.01468 50 6 H 1S 0.05496 0.07108 0.04340 0.09672 0.04934 51 2S -0.18312 -0.11751 -0.03253 -0.17125 -0.27598 52 7 C 1S -0.13147 0.06512 -0.01384 -0.03786 -0.20350 53 2S 0.80415 -0.29477 -0.04854 0.11432 0.64941 54 2PX 0.03255 -0.05438 0.02689 -0.02694 0.02765 55 2PY 0.02987 0.03548 0.02011 0.02080 -0.06148 56 2PZ 0.03090 0.12018 -0.00127 0.06014 0.08316 57 3S 0.31334 -0.47013 0.05264 0.06577 1.50965 58 3PX 0.01453 0.20138 -0.22724 0.00182 -0.00051 59 3PY 0.02183 -0.04135 0.04165 -0.02251 0.68903 60 3PZ -0.01870 -0.16834 0.15768 -0.21312 0.08891 61 4XX -0.44703 0.17037 0.03462 -0.08521 -0.65687 62 4YY -0.53433 0.26253 -0.03536 -0.13626 -0.63057 63 4ZZ -0.42956 0.30973 0.03272 -0.02747 -0.55168 64 4XY 0.03661 -0.04857 -0.01391 -0.03259 0.01152 65 4XZ -0.06494 -0.00890 -0.03531 0.01367 -0.11684 66 4YZ -0.01188 0.10425 0.00444 0.03484 0.03337 67 8 H 1S 0.07882 -0.02296 0.01022 0.01700 0.07379 68 2S -0.11930 0.09258 -0.01240 -0.04150 0.05256 69 9 C 1S -0.20728 0.21896 -0.13849 0.01732 0.17878 70 2S 1.25860 -1.09683 0.70540 -0.04988 -1.04241 71 2PX -0.00083 -0.03540 0.03792 0.01498 -0.04764 72 2PY -0.02502 -0.00071 -0.00573 0.00117 -0.05766 73 2PZ -0.00054 0.02239 0.00761 0.03757 -0.00467 74 3S 0.62172 -0.97797 0.73241 -0.19817 -0.51356 75 3PX 0.07467 0.08839 -0.12550 -0.02126 -0.06286 76 3PY 0.04960 -0.05617 0.08808 -0.02875 -0.00348 77 3PZ -0.03007 -0.04781 -0.04978 -0.14687 0.33325 78 4XX -0.81671 0.81601 -0.51568 0.07082 0.68574 79 4YY -0.70960 0.71749 -0.46167 0.04615 0.79516 80 4ZZ -0.80984 0.81833 -0.53008 0.05680 0.65821 81 4XY -0.01719 0.01530 -0.00704 -0.00802 0.02138 82 4XZ -0.01464 0.02428 0.01156 0.01524 0.03247 83 4YZ 0.01067 0.00114 -0.00241 0.00795 -0.02972 84 10 C 1S -0.20722 0.21893 -0.13864 0.01689 -0.17860 85 2S 1.25766 -1.09662 0.70691 -0.04682 1.04134 86 2PX -0.00085 -0.03537 0.03791 0.01506 0.04752 87 2PY 0.02505 0.00068 0.00571 -0.00127 -0.05771 88 2PZ -0.00049 0.02241 0.00757 0.03753 0.00471 89 3S 0.62333 -0.97792 0.73150 -0.19787 0.51213 90 3PX 0.07391 0.08812 -0.12454 -0.02039 0.06334 91 3PY -0.04900 0.05625 -0.08865 0.02832 -0.00341 92 3PZ -0.02992 -0.04816 -0.05005 -0.14766 -0.33322 93 4XX -0.81631 0.81586 -0.51644 0.06897 -0.68492 94 4YY -0.70913 0.71733 -0.46252 0.04407 -0.79446 95 4ZZ -0.80950 0.81822 -0.53079 0.05503 -0.65743 96 4XY 0.01708 -0.01521 0.00703 0.00808 0.02162 97 4XZ -0.01465 0.02426 0.01161 0.01526 -0.03266 98 4YZ -0.01069 -0.00111 0.00238 -0.00796 -0.02976 99 11 H 1S 0.07243 -0.04872 0.01605 -0.00502 -0.01055 100 2S -0.18642 0.20129 -0.19851 -0.07834 0.25644 101 12 H 1S 0.07891 -0.05960 0.03484 0.00850 0.08759 102 2S -0.22648 0.19357 -0.06978 0.09689 -0.15676 103 13 H 1S 0.07226 -0.04879 0.01623 -0.00486 0.01053 104 2S -0.18635 0.20120 -0.19876 -0.07903 -0.25610 105 14 H 1S 0.07896 -0.05970 0.03477 0.00830 -0.08759 106 2S -0.22671 0.19347 -0.06938 0.09746 0.15673 107 15 C 1S 0.05783 -0.15921 -0.35793 0.23979 -0.00012 108 2S -0.20009 1.10509 1.91442 -1.38250 0.00064 109 2PX 0.01770 -0.03390 -0.08230 0.06954 -0.00005 110 2PY -0.00001 -0.00004 -0.00004 0.00002 -0.03058 111 2PZ 0.00443 0.08259 0.06673 -0.00923 -0.00002 112 3S -0.40757 0.28901 2.15374 -1.68356 0.00078 113 3PX -0.16722 -0.33686 0.19887 -0.28729 0.00024 114 3PY -0.00012 -0.00004 0.00006 -0.00003 -0.17169 115 3PZ 0.04090 0.02891 -0.08811 0.02659 0.00002 116 4XX 0.18349 -0.66163 -1.33135 0.97895 -0.00049 117 4YY 0.17514 -0.74837 -1.50547 1.02768 -0.00044 118 4ZZ 0.18843 -0.67945 -1.35850 0.90289 -0.00046 119 4XY 0.00000 -0.00002 0.00001 0.00000 0.00557 120 4XZ 0.04389 0.06975 0.00613 -0.03273 0.00002 121 4YZ -0.00003 -0.00002 -0.00005 0.00006 -0.03129 122 16 C 1S -0.17037 -0.10715 0.20017 0.22014 -0.06416 123 2S 1.09639 0.66305 -0.93584 -1.11531 0.61100 124 2PX 0.03341 0.01232 -0.02080 0.00103 -0.02720 125 2PY 0.05918 0.06767 -0.02365 -0.02330 -0.04475 126 2PZ -0.03787 -0.00303 0.06228 0.07821 -0.01335 127 3S 0.45060 0.41114 -0.59549 -1.13533 0.35654 128 3PX -0.05737 0.21173 -0.09974 0.03525 -0.46593 129 3PY -0.03284 -0.18514 -0.12642 0.08902 0.01434 130 3PZ 0.02753 -0.14518 -0.11638 -0.26301 0.07753 131 4XX -0.72052 -0.42735 0.72058 0.86585 -0.36073 132 4YY -0.61570 -0.38515 0.64514 0.75801 -0.36319 133 4ZZ -0.67747 -0.44325 0.73894 0.82620 -0.31582 134 4XY -0.02760 -0.02186 0.02627 0.03086 -0.02894 135 4XZ 0.01156 0.05787 -0.02027 -0.04759 -0.03216 136 4YZ -0.00215 0.01394 0.00751 0.00968 -0.00799 137 17 C 1S -0.17035 -0.10721 0.20022 0.22009 0.06391 138 2S 1.09642 0.66328 -0.93633 -1.11545 -0.60953 139 2PX 0.03343 0.01236 -0.02085 0.00102 0.02722 140 2PY -0.05916 -0.06763 0.02354 0.02324 -0.04478 141 2PZ -0.03792 -0.00307 0.06232 0.07825 0.01322 142 3S 0.44855 0.41214 -0.59494 -1.13341 -0.35589 143 3PX -0.05628 0.21126 -0.10002 0.03510 0.46602 144 3PY 0.03313 0.18499 0.12641 -0.08910 0.01421 145 3PZ 0.02636 -0.14476 -0.11595 -0.26252 -0.07742 146 4XX -0.72057 -0.42748 0.72085 0.86586 0.35972 147 4YY -0.61559 -0.38533 0.64546 0.75788 0.36230 148 4ZZ -0.67743 -0.44347 0.73920 0.82610 0.31480 149 4XY 0.02757 0.02181 -0.02626 -0.03081 -0.02903 150 4XZ 0.01168 0.05784 -0.02031 -0.04761 0.03214 151 4YZ 0.00221 -0.01386 -0.00762 -0.00981 -0.00798 152 18 H 1S 0.00709 0.11905 0.05773 0.04239 -0.00004 153 2S 0.06178 -0.15056 -0.46088 0.27595 -0.00017 154 19 H 1S 0.06873 0.00855 -0.10176 -0.06330 0.04906 155 2S -0.12515 -0.26578 0.14476 0.18032 -0.00857 156 20 H 1S 0.06867 0.00860 -0.10181 -0.06334 -0.04888 157 2S -0.12545 -0.26569 0.14485 0.18025 0.00841 158 21 H 1S -0.02361 0.03395 0.05756 -0.05066 0.00005 159 2S 0.01399 -0.27026 -0.38689 0.19942 -0.00004 160 22 O 1S 0.01798 -0.00226 0.08940 -0.12003 -0.12103 161 2S -0.01384 -0.12816 0.02920 -0.12809 -0.15923 162 2PX 0.04015 0.01592 -0.03471 -0.03149 -0.05021 163 2PY -0.01033 -0.01286 -0.04033 0.07634 0.06174 164 2PZ -0.01845 0.00004 0.03042 0.01727 -0.00093 165 3S -0.12261 0.29584 -1.06420 1.76754 1.49622 166 3PX -0.00660 0.01961 -0.07984 0.10129 0.14697 167 3PY -0.04534 -0.25420 0.06322 -0.23278 -0.20980 168 3PZ -0.00373 0.02407 0.05993 0.01241 -0.02469 169 4XX 0.10956 0.03972 0.22622 -0.46992 -0.40805 170 4YY 0.06116 0.11686 0.46181 -0.44842 -0.40216 171 4ZZ 0.08675 -0.00176 0.25955 -0.42893 -0.42669 172 4XY -0.05059 0.02005 0.14925 -0.03598 -0.00412 173 4XZ -0.06949 -0.08601 0.02537 0.10301 0.00056 174 4YZ 0.02841 -0.04686 -0.12296 0.01978 -0.01287 175 23 O 1S 0.01820 -0.00231 0.08933 -0.12010 0.12107 176 2S -0.01347 -0.12824 0.02903 -0.12828 0.15927 177 2PX 0.04018 0.01593 -0.03475 -0.03151 0.05021 178 2PY 0.01045 0.01284 0.04025 -0.07639 0.06181 179 2PZ -0.01847 0.00004 0.03045 0.01724 0.00099 180 3S -0.12583 0.29662 -1.06318 1.76884 -1.49704 181 3PX -0.00719 0.01967 -0.07956 0.10154 -0.14683 182 3PY 0.04488 0.25431 -0.06314 0.23297 -0.21005 183 3PZ -0.00339 0.02417 0.05976 0.01246 0.02436 184 4XX 0.11016 0.03959 0.22612 -0.47013 0.40833 185 4YY 0.06192 0.11664 0.46134 -0.44863 0.40237 186 4ZZ 0.08745 -0.00182 0.25948 -0.42920 0.42685 187 4XY 0.05056 -0.01998 -0.14928 0.03592 -0.00415 188 4XZ -0.06933 -0.08606 0.02516 0.10301 -0.00068 189 4YZ -0.02842 0.04693 0.12312 -0.01978 -0.01287 186 187 188 189 V V V V Eigenvalues -- 4.46475 4.52191 4.64571 4.89270 1 1 C 1S -0.33355 -0.06512 -0.04908 -0.41318 2 2S 1.70302 0.14747 0.62595 0.78359 3 2PX 0.00751 0.02035 0.03286 0.01941 4 2PY 0.10583 0.05124 0.05215 0.22820 5 2PZ -0.02571 -0.07295 0.00110 -0.01151 6 3S 2.37325 0.96136 0.38259 6.16240 7 3PX -0.10756 -0.20768 0.38057 -0.10545 8 3PY -0.26712 -0.35638 -0.20166 -2.25773 9 3PZ -0.05226 0.24989 0.03193 0.03749 10 4XX -1.26625 -0.10538 -0.34978 -1.20951 11 4YY -1.26348 -0.22159 -0.27958 -1.23844 12 4ZZ -1.35000 -0.30806 -0.38803 -1.32416 13 4XY 0.04144 -0.05498 -0.06719 0.05596 14 4XZ 0.12075 -0.01627 0.00950 0.07644 15 4YZ 0.02819 0.09983 0.01687 0.01376 16 2 H 1S 0.05086 0.02213 0.05009 0.04484 17 2S -0.31815 0.00754 0.04166 0.10873 18 3 C 1S 0.04479 0.23273 0.16727 0.03548 19 2S -0.21327 -1.08699 -0.64817 -0.25842 20 2PX 0.03203 0.02472 0.03060 0.01635 21 2PY 0.08099 -0.09153 -0.05860 0.03647 22 2PZ -0.11589 -0.11590 -0.09923 -0.01939 23 3S -0.79025 -2.57739 -1.99702 -2.87411 24 3PX -0.03916 -0.20418 -0.12122 -0.58903 25 3PY -0.11823 0.48373 0.67734 0.17371 26 3PZ 0.22656 0.77400 0.47926 1.30592 27 4XX 0.19048 0.84616 0.56998 0.14465 28 4YY 0.18304 1.02915 0.72957 0.23515 29 4ZZ 0.27474 0.86270 0.59050 0.25126 30 4XY 0.04359 0.04236 -0.01794 0.05655 31 4XZ -0.04587 -0.02245 -0.05114 -0.02838 32 4YZ -0.13464 -0.07401 -0.08290 -0.13285 33 4 H 1S 0.02863 -0.06662 -0.05764 -0.00877 34 2S 0.03999 -0.00548 -0.01114 -0.20355 35 5 C 1S 0.04528 -0.23292 -0.16716 -0.03548 36 2S -0.21595 1.08768 0.64791 0.25830 37 2PX 0.03203 -0.02472 -0.03059 -0.01636 38 2PY -0.08066 -0.09162 -0.05861 0.03651 39 2PZ -0.11604 0.11594 0.09912 0.01942 40 3S -0.79246 2.57840 1.99610 2.87438 41 3PX -0.03890 0.20433 0.12116 0.58914 42 3PY 0.11759 0.48406 0.67738 0.17408 43 3PZ 0.22635 -0.77431 -0.47865 -1.30581 44 4XX 0.19238 -0.84684 -0.56961 -0.14459 45 4YY 0.18524 -1.02968 -0.72921 -0.23509 46 4ZZ 0.27654 -0.86332 -0.59018 -0.25130 47 4XY -0.04357 0.04235 -0.01794 0.05660 48 4XZ -0.04593 0.02248 0.05106 0.02849 49 4YZ 0.13464 -0.07400 -0.08290 -0.13287 50 6 H 1S 0.02851 0.06672 0.05760 0.00877 51 2S 0.04048 0.00548 0.01114 0.20346 52 7 C 1S -0.33318 0.06496 0.04897 0.41321 53 2S 1.70170 -0.14687 -0.62561 -0.78392 54 2PX 0.00751 -0.02044 -0.03274 -0.01956 55 2PY -0.10576 0.05122 0.05208 0.22828 56 2PZ -0.02591 0.07302 -0.00101 0.01149 57 3S 2.37111 -0.96042 -0.38182 -6.16192 58 3PX -0.10763 0.20761 -0.38043 0.10550 59 3PY 0.26638 -0.35657 -0.20138 -2.25784 60 3PZ -0.05225 -0.25055 -0.03197 -0.03809 61 4XX -1.26498 0.10491 0.34941 1.20984 62 4YY -1.26230 0.22095 0.27918 1.23856 63 4ZZ -1.34900 0.30767 0.38758 1.32431 64 4XY -0.04149 -0.05506 -0.06719 0.05597 65 4XZ 0.12093 0.01628 -0.00952 -0.07639 66 4YZ -0.02826 0.09983 0.01674 0.01378 67 8 H 1S 0.05075 -0.02215 -0.05005 -0.04487 68 2S -0.31813 -0.00787 -0.04171 -0.10879 69 9 C 1S 0.13450 -0.29214 0.07282 0.16684 70 2S -0.69634 1.32774 -0.32174 -0.39435 71 2PX -0.05662 0.06274 -0.02934 0.03570 72 2PY 0.02670 0.05484 -0.00932 0.00899 73 2PZ 0.04831 -0.03649 -0.00586 -0.00208 74 3S -1.09616 2.33056 -0.89017 -4.16275 75 3PX 0.18069 -0.12536 0.20865 0.77360 76 3PY -0.08655 -0.34549 0.04843 0.67721 77 3PZ -0.12314 0.01543 0.03886 -0.74759 78 4XX 0.57824 -1.02473 0.25445 0.51844 79 4YY 0.46549 -1.19578 0.31832 0.57682 80 4ZZ 0.56398 -1.02437 0.25527 0.51201 81 4XY -0.09378 0.01368 -0.04330 -0.10687 82 4XZ -0.08283 -0.00970 -0.03196 -0.06946 83 4YZ 0.06916 -0.02759 -0.00775 0.08628 84 10 C 1S 0.13472 0.29219 -0.07290 -0.16677 85 2S -0.69747 -1.32794 0.32215 0.39415 86 2PX -0.05675 -0.06278 0.02938 -0.03572 87 2PY -0.02665 0.05479 -0.00932 0.00901 88 2PZ 0.04825 0.03651 0.00586 0.00206 89 3S -1.09710 -2.33111 0.89034 4.16259 90 3PX 0.18102 0.12550 -0.20855 -0.77411 91 3PY 0.08640 -0.34528 0.04830 0.67694 92 3PZ -0.12245 -0.01549 -0.03897 0.74733 93 4XX 0.57910 1.02491 -0.25481 -0.51814 94 4YY 0.46651 1.19592 -0.31860 -0.57671 95 4ZZ 0.56467 1.02457 -0.25557 -0.51182 96 4XY 0.09386 0.01362 -0.04326 -0.10694 97 4XZ -0.08270 0.00970 0.03190 0.06950 98 4YZ -0.06906 -0.02766 -0.00774 0.08623 99 11 H 1S -0.01083 -0.01435 0.02554 0.11453 100 2S 0.14890 -0.30722 0.16020 0.07351 101 12 H 1S -0.00086 -0.00499 -0.01184 -0.14816 102 2S 0.12996 0.27647 0.02190 -0.17389 103 13 H 1S -0.01074 0.01433 -0.02551 -0.11444 104 2S 0.14918 0.30723 -0.16027 -0.07350 105 14 H 1S -0.00067 0.00505 0.01189 0.14805 106 2S 0.12993 -0.27630 -0.02205 0.17399 107 15 C 1S -0.08475 0.00002 -0.00002 0.00000 108 2S 0.31983 -0.00018 0.00011 0.00002 109 2PX -0.05503 -0.00001 0.00000 -0.00003 110 2PY 0.00005 -0.02587 0.04118 -0.07666 111 2PZ -0.00048 0.00002 0.00002 -0.00002 112 3S 0.63892 -0.00044 0.00031 -0.00036 113 3PX 0.26689 -0.00013 0.00006 -0.00006 114 3PY 0.00021 -0.07797 0.16548 -0.06314 115 3PZ 0.08169 -0.00002 -0.00002 0.00010 116 4XX -0.29172 0.00013 -0.00009 -0.00002 117 4YY -0.30338 0.00011 -0.00010 0.00002 118 4ZZ -0.29282 0.00007 -0.00007 -0.00004 119 4XY -0.00001 -0.01235 0.00318 -0.01277 120 4XZ -0.01348 -0.00001 0.00000 0.00001 121 4YZ 0.00004 -0.01806 0.00542 -0.02451 122 16 C 1S 0.05615 -0.05647 0.34493 -0.18667 123 2S -0.03634 0.25667 -1.30552 -0.03786 124 2PX -0.01867 -0.02504 0.01398 -0.04216 125 2PY 0.01717 -0.01909 0.14026 -0.03371 126 2PZ 0.00818 0.03040 0.13190 -0.03939 127 3S -0.65078 0.52938 -4.33711 5.02030 128 3PX -0.01584 0.39960 0.28503 -0.44211 129 3PY 0.09162 -0.17800 -1.15183 1.07705 130 3PZ -0.23140 -0.24690 -1.00347 1.78327 131 4XX 0.10961 -0.19353 1.20301 -0.34129 132 4YY 0.13149 -0.26177 1.42559 -0.53691 133 4ZZ 0.14619 -0.21193 1.18766 -0.43895 134 4XY 0.02047 -0.01018 0.00025 -0.01059 135 4XZ -0.02259 0.02910 -0.00994 0.00117 136 4YZ 0.02186 0.02514 -0.05402 0.02107 137 17 C 1S 0.05608 0.05683 -0.34505 0.18664 138 2S -0.03603 -0.25800 1.30577 0.03819 139 2PX -0.01888 0.02507 -0.01408 0.04203 140 2PY -0.01714 -0.01910 0.14034 -0.03385 141 2PZ 0.00812 -0.03033 -0.13181 0.03930 142 3S -0.64798 -0.53164 4.33829 -5.02116 143 3PX -0.01806 -0.39971 -0.28470 0.44207 144 3PY -0.09205 -0.17826 -1.15237 1.07867 145 3PZ -0.22996 0.24633 1.00270 -1.78304 146 4XX 0.10937 0.19472 -1.20336 0.34093 147 4YY 0.13115 0.26284 -1.42586 0.53673 148 4ZZ 0.14587 0.21326 -1.18810 0.43888 149 4XY -0.02042 -0.01017 0.00034 -0.01060 150 4XZ -0.02273 -0.02915 0.00997 -0.00115 151 4YZ -0.02183 0.02519 -0.05421 0.02114 152 18 H 1S -0.03728 0.00005 -0.00002 0.00003 153 2S -0.16213 0.00003 0.00001 -0.00002 154 19 H 1S 0.00775 -0.07379 -0.07177 -0.02061 155 2S 0.02797 -0.28737 0.00746 0.23641 156 20 H 1S 0.00788 0.07369 0.07173 0.02052 157 2S 0.02832 0.28772 -0.00777 -0.23668 158 21 H 1S 0.03748 0.00000 -0.00001 0.00003 159 2S 0.01345 0.00001 -0.00003 0.00005 160 22 O 1S -0.00305 -0.04443 0.08807 -0.13670 161 2S -0.03158 -0.04084 0.14848 -0.37700 162 2PX -0.00773 -0.03341 0.03476 -0.04279 163 2PY -0.00032 0.03238 -0.04624 0.05580 164 2PZ 0.02065 -0.01175 -0.02246 0.01047 165 3S 0.11205 0.38596 -1.71643 2.76957 166 3PX 0.08582 0.01974 -0.21996 0.67944 167 3PY -0.00288 -0.06029 0.24103 -0.42769 168 3PZ -0.09500 0.07069 0.02385 -0.19119 169 4XX -0.00508 -0.17509 0.33348 -0.36675 170 4YY 0.02902 -0.14737 0.29895 -0.43234 171 4ZZ -0.02882 -0.16117 0.31549 -0.46974 172 4XY 0.02155 0.01293 -0.05533 -0.04009 173 4XZ -0.01327 0.00962 -0.11312 -0.01232 174 4YZ -0.02240 -0.02491 0.04670 -0.00900 175 23 O 1S -0.00348 0.04432 -0.08800 0.13658 176 2S -0.03237 0.04061 -0.14837 0.37671 177 2PX -0.00789 0.03336 -0.03474 0.04275 178 2PY 0.00010 0.03230 -0.04625 0.05577 179 2PZ 0.02066 0.01179 0.02242 -0.01044 180 3S 0.11826 -0.38403 1.71536 -2.76774 181 3PX 0.08688 -0.01957 0.21974 -0.67901 182 3PY 0.00391 -0.05982 0.24100 -0.42758 183 3PZ -0.09542 -0.07067 -0.02361 0.19079 184 4XX -0.00635 0.17462 -0.33323 0.36646 185 4YY 0.02757 0.14710 -0.29881 0.43199 186 4ZZ -0.03029 0.16072 -0.31518 0.46934 187 4XY -0.02142 0.01291 -0.05542 -0.04004 188 4XZ -0.01343 -0.00952 0.11307 0.01220 189 4YZ 0.02241 -0.02487 0.04671 -0.00903 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05517 2 2S -0.05942 0.32316 3 2PX 0.00083 0.00632 0.35993 4 2PY -0.00258 -0.00129 -0.01404 0.40873 5 2PZ -0.00441 0.01067 -0.03381 -0.02219 0.38741 6 3S -0.20449 0.29258 -0.05715 -0.00199 -0.00929 7 3PX 0.00418 -0.00219 0.18731 0.02392 0.03751 8 3PY 0.00976 0.00723 0.02974 0.13856 -0.00260 9 3PZ 0.00874 -0.01518 0.04670 0.00757 0.17821 10 4XX -0.01219 -0.01140 0.00060 -0.00677 -0.00935 11 4YY -0.01817 0.00144 -0.00402 0.02139 -0.00294 12 4ZZ -0.01332 -0.00799 0.00182 -0.00895 0.00877 13 4XY 0.00134 -0.00303 -0.00845 -0.00337 0.00298 14 4XZ 0.00254 -0.00564 -0.00236 0.00556 0.00254 15 4YZ 0.00138 -0.00309 0.00335 -0.00092 -0.01143 16 2 H 1S -0.05970 0.11308 -0.03702 0.26254 -0.02385 17 2S -0.01326 0.02695 -0.02515 0.24076 -0.00303 18 3 C 1S 0.01798 -0.03363 0.01866 0.03760 -0.06770 19 2S -0.03645 0.06376 -0.04187 -0.07473 0.14077 20 2PX -0.01663 0.03502 0.13628 -0.00578 0.17340 21 2PY -0.03641 0.07685 -0.02535 -0.04825 0.15371 22 2PZ 0.07116 -0.14283 0.13693 0.14643 -0.16940 23 3S 0.01277 0.01321 -0.01364 -0.08602 0.06540 24 3PX 0.00592 -0.00209 0.09325 0.01787 0.07451 25 3PY -0.00757 0.01632 -0.00711 0.00799 0.08464 26 3PZ 0.00344 -0.02951 0.04962 0.04735 -0.01067 27 4XX 0.00163 -0.00326 0.00643 0.00212 -0.00395 28 4YY 0.00120 -0.00324 0.00101 0.01299 -0.00340 29 4ZZ -0.00344 0.00626 -0.00537 -0.00852 -0.00384 30 4XY -0.00174 0.00343 0.00469 0.00068 0.00554 31 4XZ 0.00189 -0.00380 -0.00863 0.00418 -0.00360 32 4YZ 0.00475 -0.00878 0.00518 -0.00229 -0.00841 33 4 H 1S 0.01297 -0.02822 0.01428 0.00410 -0.04329 34 2S 0.01894 -0.03426 0.03409 0.00000 -0.09302 35 5 C 1S -0.00342 0.00802 -0.00172 -0.01132 0.00913 36 2S 0.00815 -0.01988 0.00478 0.02668 -0.02981 37 2PX 0.00516 -0.01443 -0.02582 0.00556 -0.02077 38 2PY 0.01256 -0.03328 0.00432 0.03314 -0.03492 39 2PZ -0.00252 0.00779 -0.01378 -0.00495 0.01227 40 3S -0.00416 -0.01474 -0.00447 0.08298 0.03879 41 3PX -0.00124 -0.00649 -0.03467 -0.00043 -0.00001 42 3PY 0.00434 -0.01404 0.00947 0.04722 0.01130 43 3PZ 0.00896 -0.00691 -0.00893 0.00378 -0.04334 44 4XX -0.00016 0.00034 -0.00095 -0.00029 -0.00112 45 4YY -0.00103 0.00209 -0.00249 -0.00427 0.00238 46 4ZZ 0.00004 -0.00018 0.00180 0.00074 0.00265 47 4XY -0.00036 0.00082 0.00704 0.00033 0.00783 48 4XZ 0.00025 -0.00047 0.00157 0.00064 -0.00025 49 4YZ 0.00202 -0.00425 0.00516 0.00608 -0.00550 50 6 H 1S -0.00731 0.01725 -0.00227 -0.01458 0.03409 51 2S -0.01235 0.02531 -0.00658 -0.03006 0.07008 52 7 C 1S -0.00469 0.00636 -0.00324 -0.01023 -0.00351 53 2S 0.00636 -0.01996 0.00536 0.02833 0.01000 54 2PX -0.00325 0.00539 -0.09220 -0.02242 -0.03272 55 2PY 0.01023 -0.02835 0.02241 0.03697 0.01933 56 2PZ -0.00351 0.01002 -0.03275 -0.01931 -0.06338 57 3S 0.02940 -0.02953 0.02397 0.03315 -0.01946 58 3PX -0.00262 0.00471 -0.08134 -0.02647 -0.04052 59 3PY 0.01155 -0.00747 0.01626 -0.00952 -0.01709 60 3PZ -0.00265 0.00942 -0.02859 -0.01996 -0.05374 61 4XX -0.00042 -0.00018 0.00141 0.00105 0.00171 62 4YY -0.00082 0.00050 -0.00117 -0.00130 -0.00176 63 4ZZ -0.00045 -0.00023 -0.00098 0.00050 -0.00029 64 4XY 0.00010 -0.00026 -0.00047 0.00065 0.00105 65 4XZ -0.00001 -0.00058 -0.00119 0.00017 -0.00080 66 4YZ 0.00036 -0.00054 0.00108 0.00065 -0.00213 67 8 H 1S -0.00246 0.00741 -0.00510 -0.00904 -0.00793 68 2S -0.00333 0.01314 -0.01569 -0.02515 -0.02841 69 9 C 1S 0.01250 -0.02354 -0.04269 0.02954 0.03884 70 2S -0.02433 0.03980 0.08672 -0.05424 -0.07987 71 2PX 0.05304 -0.11361 -0.14649 0.10204 0.15100 72 2PY -0.02378 0.05001 0.09916 -0.03146 -0.05990 73 2PZ -0.03923 0.07931 0.13830 -0.06939 -0.09254 74 3S 0.00929 0.01814 0.08631 -0.11296 -0.09945 75 3PX 0.00931 -0.03451 -0.08054 0.05038 0.07010 76 3PY -0.00487 0.00853 0.05485 0.00413 -0.02521 77 3PZ -0.00594 0.02440 0.07526 -0.03300 -0.03483 78 4XX -0.00213 0.00319 -0.00624 -0.00424 -0.00682 79 4YY 0.00069 -0.00219 -0.00193 0.01004 0.00170 80 4ZZ -0.00060 0.00058 0.00417 -0.00135 0.01000 81 4XY 0.00337 -0.00623 -0.00484 -0.00288 0.00612 82 4XZ 0.00443 -0.00883 -0.00639 0.00589 0.00120 83 4YZ -0.00256 0.00459 0.00613 0.00226 -0.00225 84 10 C 1S -0.00187 0.00452 0.00290 -0.00978 -0.00497 85 2S 0.00486 -0.00924 -0.01170 0.01891 0.01165 86 2PX -0.00268 0.01218 0.01587 -0.00679 -0.01118 87 2PY 0.00986 -0.02594 -0.02943 0.03479 0.01198 88 2PZ 0.00286 -0.00839 -0.00830 0.00532 0.00900 89 3S -0.00390 -0.01094 0.01753 0.08171 0.03865 90 3PX 0.00100 0.00567 0.01494 -0.00185 -0.01233 91 3PY 0.00654 -0.02138 -0.01649 0.05322 0.01643 92 3PZ -0.00050 -0.00556 -0.00328 0.00789 0.00946 93 4XX 0.00020 -0.00051 0.00290 0.00128 0.00230 94 4YY -0.00053 0.00086 -0.00021 -0.00202 -0.00244 95 4ZZ -0.00032 0.00079 -0.00140 -0.00089 -0.00142 96 4XY 0.00129 -0.00291 -0.00461 0.00393 0.00429 97 4XZ -0.00019 0.00071 0.00102 -0.00055 -0.00065 98 4YZ -0.00090 0.00179 0.00474 -0.00234 -0.00258 99 11 H 1S 0.00832 -0.01858 -0.01156 0.00244 0.03483 100 2S 0.01288 -0.02369 -0.00276 0.01110 0.08426 101 12 H 1S -0.00203 0.00887 0.02410 -0.00483 -0.00173 102 2S -0.00283 0.00869 0.03118 -0.01343 -0.00249 103 13 H 1S -0.00400 0.01065 0.00790 -0.01045 -0.01464 104 2S -0.00549 0.01188 0.00431 -0.02108 -0.02892 105 14 H 1S 0.00792 -0.02369 -0.02677 0.00440 0.00953 106 2S 0.01211 -0.03000 -0.06960 0.00601 0.00577 107 15 C 1S 0.00025 0.00026 0.00137 -0.00015 0.00016 108 2S -0.00006 0.00034 -0.00337 -0.00054 0.00017 109 2PX -0.00108 0.00207 -0.00740 -0.00092 -0.00238 110 2PY -0.00068 0.00109 -0.00753 0.00107 -0.00085 111 2PZ 0.00007 0.00003 0.00723 0.00215 0.00455 112 3S -0.00128 -0.00122 -0.01090 0.00003 -0.00055 113 3PX -0.00068 -0.00013 -0.00126 -0.00021 -0.00392 114 3PY -0.00003 -0.00067 -0.00937 -0.00263 -0.00553 115 3PZ 0.00106 -0.00181 0.01789 0.00420 0.01281 116 4XX 0.00048 -0.00042 0.00239 0.00028 0.00103 117 4YY 0.00013 -0.00008 -0.00003 0.00012 0.00030 118 4ZZ -0.00039 0.00057 -0.00261 -0.00067 -0.00122 119 4XY 0.00036 -0.00077 0.00255 0.00083 0.00134 120 4XZ 0.00011 -0.00007 0.00006 -0.00024 0.00013 121 4YZ 0.00054 -0.00090 0.00280 0.00054 0.00144 122 16 C 1S -0.00125 0.00387 -0.00399 -0.00599 -0.00304 123 2S 0.00320 -0.00360 0.01065 0.00962 0.00924 124 2PX 0.00538 -0.01635 -0.00171 0.00607 0.00330 125 2PY 0.00259 -0.00596 0.02276 0.02098 0.01508 126 2PZ 0.00613 -0.01546 0.00825 0.00662 0.00789 127 3S 0.00086 -0.02499 0.01082 0.05317 -0.00592 128 3PX 0.00354 -0.00996 0.00228 0.00636 0.02216 129 3PY -0.00036 -0.00595 -0.00202 0.01890 -0.01448 130 3PZ 0.00353 -0.01870 0.00690 0.00779 -0.00843 131 4XX -0.00016 -0.00002 0.00069 -0.00030 0.00052 132 4YY 0.00000 0.00005 -0.00061 -0.00002 -0.00080 133 4ZZ -0.00018 0.00085 0.00095 -0.00050 0.00065 134 4XY -0.00032 0.00024 -0.00565 -0.00277 -0.00410 135 4XZ 0.00011 -0.00052 0.00240 0.00128 0.00226 136 4YZ -0.00055 0.00046 -0.00618 -0.00234 -0.00476 137 17 C 1S -0.00147 0.00181 0.01369 0.00686 0.00690 138 2S 0.00119 -0.01430 -0.02015 -0.00738 -0.01366 139 2PX -0.00633 0.00725 -0.10800 -0.04577 -0.07686 140 2PY 0.00004 -0.00337 -0.03206 -0.02359 -0.01699 141 2PZ -0.01082 0.01518 -0.10707 -0.03463 -0.08740 142 3S 0.01521 0.00284 -0.05575 -0.05151 -0.00670 143 3PX 0.00393 -0.00876 -0.05403 -0.02837 -0.06206 144 3PY 0.00195 -0.00948 -0.03172 0.01021 -0.03239 145 3PZ -0.00016 0.01059 -0.07628 -0.02508 -0.03966 146 4XX -0.00156 0.00291 -0.00342 -0.00280 -0.00655 147 4YY 0.00014 -0.00121 0.00212 0.00335 0.00171 148 4ZZ -0.00017 -0.00023 0.00023 -0.00073 0.00275 149 4XY -0.00075 0.00183 -0.00244 0.00112 -0.00236 150 4XZ -0.00159 0.00366 -0.00738 -0.00300 -0.00460 151 4YZ -0.00090 0.00219 -0.00148 0.00142 -0.00159 152 18 H 1S -0.00138 0.00168 -0.00775 -0.00188 -0.00413 153 2S -0.00283 0.00407 -0.02169 -0.00691 -0.01856 154 19 H 1S -0.00262 0.00593 -0.02054 -0.01058 -0.01597 155 2S -0.00401 0.00650 -0.03687 -0.01930 -0.04083 156 20 H 1S 0.00680 -0.01584 0.01706 -0.00025 0.02380 157 2S 0.00743 -0.01335 0.04587 0.01008 0.05283 158 21 H 1S 0.00160 -0.00198 0.01044 0.00157 0.00438 159 2S 0.00238 -0.00252 0.02213 0.00339 0.00788 160 22 O 1S -0.00086 0.00349 -0.00873 -0.00063 -0.00200 161 2S 0.00224 -0.00651 0.01884 0.00085 0.00622 162 2PX 0.01186 -0.02132 0.07647 0.01693 0.03520 163 2PY 0.00215 -0.00271 0.00687 -0.00370 0.00321 164 2PZ 0.01176 -0.01621 0.06908 0.01998 0.04091 165 3S 0.00146 -0.01678 0.05079 0.00542 0.00302 166 3PX 0.00829 -0.01905 0.06639 0.01536 0.02831 167 3PY 0.00122 0.00007 0.00040 -0.00449 0.00369 168 3PZ 0.00999 -0.01249 0.06012 0.01976 0.04048 169 4XX -0.00002 0.00012 -0.00361 -0.00142 -0.00196 170 4YY -0.00012 0.00102 -0.00006 0.00088 0.00052 171 4ZZ 0.00018 0.00085 0.00105 -0.00005 0.00179 172 4XY -0.00045 0.00109 -0.00311 -0.00056 -0.00081 173 4XZ -0.00021 0.00075 -0.00244 -0.00031 -0.00115 174 4YZ -0.00044 0.00075 -0.00161 0.00010 -0.00113 175 23 O 1S -0.00019 -0.00114 0.00169 0.00107 0.00057 176 2S 0.00003 0.00175 -0.00715 -0.00299 -0.00535 177 2PX -0.00138 0.00859 -0.00723 -0.00761 -0.00553 178 2PY 0.00004 0.00065 -0.00416 -0.00762 -0.00340 179 2PZ -0.00020 0.00559 0.00813 0.00586 0.00567 180 3S 0.00213 0.00638 -0.00237 -0.00662 0.01287 181 3PX -0.00124 0.00945 -0.00687 -0.00747 -0.00099 182 3PY 0.00053 0.00105 0.00005 -0.00707 0.00141 183 3PZ -0.00087 0.00633 0.00493 0.00344 0.00114 184 4XX 0.00024 -0.00066 0.00022 0.00022 -0.00014 185 4YY -0.00017 -0.00029 -0.00086 -0.00009 -0.00120 186 4ZZ -0.00040 0.00017 -0.00180 -0.00054 -0.00166 187 4XY 0.00005 0.00030 0.00024 0.00011 0.00041 188 4XZ 0.00005 -0.00014 0.00062 0.00026 0.00041 189 4YZ 0.00001 0.00008 -0.00079 -0.00033 -0.00059 6 7 8 9 10 6 3S 0.31802 7 3PX -0.03833 0.11478 8 3PY -0.01289 0.02644 0.06073 9 3PZ -0.03450 0.05047 0.00949 0.10188 10 4XX -0.00907 -0.00211 -0.00270 -0.00364 0.00135 11 4YY 0.00397 -0.00050 0.00646 -0.00111 -0.00047 12 4ZZ -0.00871 0.00204 -0.00220 0.00396 0.00016 13 4XY -0.00148 -0.00372 -0.00225 -0.00025 0.00013 14 4XZ -0.00416 0.00027 0.00184 0.00075 -0.00008 15 4YZ -0.00280 -0.00021 -0.00009 -0.00411 0.00041 16 2 H 1S 0.11352 -0.00302 0.08677 -0.01220 -0.00838 17 2S 0.03021 0.00732 0.07560 0.00633 -0.00615 18 3 C 1S -0.01034 0.00025 0.01004 -0.01403 0.00248 19 2S 0.03864 -0.00332 -0.02694 0.03782 -0.00538 20 2PX 0.01032 0.10267 0.01646 0.09177 -0.00890 21 2PY 0.05253 -0.00913 -0.00379 0.06936 -0.00235 22 2PZ -0.16316 0.06061 0.06380 -0.04827 0.00596 23 3S -0.02936 -0.00060 -0.01337 0.00584 -0.00138 24 3PX -0.01837 0.06814 0.01904 0.04184 -0.00479 25 3PY 0.00735 0.00812 0.00367 0.04059 -0.00224 26 3PZ -0.02739 0.03049 0.01546 0.00378 -0.00013 27 4XX -0.00338 0.00278 0.00138 0.00018 0.00028 28 4YY -0.00262 0.00162 0.00408 -0.00087 -0.00018 29 4ZZ 0.00717 -0.00463 -0.00327 -0.00351 0.00016 30 4XY 0.00320 0.00401 0.00028 0.00417 -0.00023 31 4XZ -0.00087 -0.00450 0.00020 -0.00251 0.00015 32 4YZ -0.01073 0.00186 -0.00055 -0.00324 0.00055 33 4 H 1S -0.05143 -0.00239 0.00750 -0.02121 0.00322 34 2S -0.05497 -0.00048 0.00842 -0.03908 0.00475 35 5 C 1S 0.00717 -0.00302 -0.00322 0.00560 0.00026 36 2S -0.01961 0.00420 0.00944 -0.01570 -0.00046 37 2PX -0.02331 -0.02813 0.01003 -0.03670 -0.00142 38 2PY -0.02829 0.01660 -0.00438 -0.02509 -0.00176 39 2PZ 0.04653 -0.01666 -0.00293 0.01451 -0.00015 40 3S -0.00584 0.01258 0.02468 0.02133 -0.00229 41 3PX 0.00012 -0.02681 0.00114 -0.01872 -0.00075 42 3PY -0.01313 0.01740 0.00855 0.00883 -0.00197 43 3PZ 0.00603 -0.01416 0.00183 -0.02249 0.00046 44 4XX 0.00077 -0.00137 -0.00004 -0.00031 0.00012 45 4YY 0.00178 -0.00127 -0.00121 -0.00035 -0.00011 46 4ZZ 0.00033 0.00175 -0.00037 0.00244 0.00001 47 4XY 0.00039 0.00546 0.00068 0.00502 -0.00034 48 4XZ -0.00106 0.00189 0.00029 -0.00034 -0.00002 49 4YZ -0.00700 0.00258 0.00331 -0.00234 0.00012 50 6 H 1S 0.03847 -0.00272 -0.00555 0.02946 -0.00002 51 2S 0.04645 -0.00106 -0.01424 0.04530 -0.00089 52 7 C 1S 0.02939 -0.00260 -0.01154 -0.00265 -0.00042 53 2S -0.02951 0.00469 0.00746 0.00940 -0.00018 54 2PX 0.02408 -0.08133 -0.01625 -0.02856 0.00141 55 2PY -0.03316 0.02647 -0.00954 0.01997 -0.00105 56 2PZ -0.01938 -0.04054 0.01709 -0.05373 0.00171 57 3S -0.04427 0.01868 0.00752 -0.00405 -0.00027 58 3PX 0.01876 -0.06716 -0.01350 -0.03564 0.00180 59 3PY -0.00754 0.01351 -0.01263 -0.00604 -0.00016 60 3PZ -0.00400 -0.03566 0.00606 -0.03685 0.00125 61 4XX -0.00027 0.00180 0.00016 0.00125 0.00003 62 4YY 0.00050 -0.00098 0.00015 -0.00130 -0.00005 63 4ZZ 0.00045 -0.00094 0.00038 -0.00036 0.00008 64 4XY -0.00013 -0.00097 0.00051 0.00083 -0.00009 65 4XZ -0.00016 -0.00065 0.00016 -0.00155 -0.00005 66 4YZ -0.00203 0.00055 0.00100 -0.00193 0.00002 67 8 H 1S 0.00618 -0.00751 0.00885 -0.00742 0.00003 68 2S 0.01622 -0.01711 0.00180 -0.02122 0.00000 69 9 C 1S 0.00125 -0.00287 0.00512 0.00424 -0.00301 70 2S 0.01335 0.01512 -0.01521 -0.01547 0.00484 71 2PX -0.07878 -0.05757 0.01085 0.05668 0.00690 72 2PY 0.02983 0.04476 -0.00973 -0.02601 0.00490 73 2PZ 0.08441 0.04041 -0.01904 -0.02853 0.00706 74 3S -0.01829 0.00013 -0.02642 -0.02207 0.00736 75 3PX -0.01305 -0.03327 0.00301 0.02350 0.00270 76 3PY -0.00187 0.02702 -0.00011 -0.00422 0.00268 77 3PZ 0.01827 0.02580 -0.00351 -0.00629 0.00352 78 4XX 0.00596 -0.00533 -0.00288 -0.00520 0.00069 79 4YY -0.00174 0.00023 0.00372 0.00149 -0.00037 80 4ZZ -0.00250 0.00431 0.00064 0.00519 -0.00048 81 4XY -0.00431 -0.00260 -0.00260 0.00307 0.00041 82 4XZ -0.00706 -0.00299 0.00083 0.00034 0.00046 83 4YZ 0.00449 0.00275 0.00152 -0.00026 0.00011 84 10 C 1S 0.00067 0.00077 -0.00307 -0.00549 0.00046 85 2S -0.00689 -0.00473 0.00891 0.01076 -0.00101 86 2PX -0.01445 0.01781 0.02389 -0.02873 0.00038 87 2PY -0.02605 -0.01866 0.01201 0.01718 -0.00288 88 2PZ -0.01329 -0.00816 -0.00980 0.00670 -0.00090 89 3S -0.01256 0.01984 0.03099 0.03872 -0.00246 90 3PX -0.01099 0.01333 0.01263 -0.01662 -0.00012 91 3PY -0.01854 -0.00366 0.01606 0.01298 -0.00215 92 3PZ -0.00913 -0.00398 -0.00080 0.00641 -0.00046 93 4XX -0.00104 0.00343 0.00004 0.00098 -0.00006 94 4YY 0.00051 -0.00165 -0.00048 -0.00048 0.00012 95 4ZZ 0.00066 -0.00144 0.00039 -0.00163 0.00012 96 4XY -0.00102 -0.00231 0.00007 0.00234 0.00016 97 4XZ 0.00037 0.00103 0.00076 -0.00093 0.00002 98 4YZ 0.00232 0.00203 -0.00063 -0.00069 0.00025 99 11 H 1S -0.04270 0.00429 0.00252 0.01824 -0.00256 100 2S -0.04931 0.02142 0.00953 0.04038 -0.00468 101 12 H 1S -0.00852 0.02235 0.01113 -0.01168 -0.00044 102 2S -0.00450 0.02870 0.00362 -0.01169 -0.00081 103 13 H 1S 0.01528 0.00232 0.00398 -0.00946 0.00158 104 2S 0.01543 -0.00666 0.00028 -0.02041 0.00254 105 14 H 1S -0.00774 -0.02679 -0.01403 0.00319 0.00908 106 2S 0.00113 -0.04476 -0.01817 -0.00986 0.00752 107 15 C 1S -0.00419 0.00010 0.00055 0.00092 0.00019 108 2S 0.00366 0.00105 0.00172 -0.00439 -0.00027 109 2PX 0.01185 0.00103 0.00002 -0.01206 -0.00070 110 2PY 0.00687 -0.00037 0.00552 -0.00636 -0.00041 111 2PZ 0.00598 0.00527 -0.00625 0.00581 -0.00039 112 3S 0.00440 -0.00166 0.00134 -0.00771 -0.00040 113 3PX -0.00240 0.00022 0.00343 -0.00318 0.00035 114 3PY -0.00405 -0.00579 0.00179 -0.00556 0.00022 115 3PZ -0.01250 0.01008 0.00614 0.01233 -0.00006 116 4XX -0.00389 0.00120 0.00208 0.00178 0.00025 117 4YY -0.00108 -0.00037 0.00031 0.00056 -0.00005 118 4ZZ 0.00517 -0.00101 -0.00271 -0.00226 -0.00018 119 4XY -0.00119 0.00217 0.00108 0.00122 0.00006 120 4XZ -0.00128 -0.00026 0.00014 0.00085 0.00007 121 4YZ -0.00448 0.00182 0.00117 0.00203 0.00014 122 16 C 1S 0.00097 -0.00330 -0.00030 -0.00403 0.00028 123 2S -0.00736 0.00826 0.00323 0.00923 -0.00063 124 2PX 0.00707 0.01414 -0.01321 0.00078 -0.00025 125 2PY -0.00902 0.01744 -0.00082 0.02613 -0.00114 126 2PZ -0.00983 0.02767 -0.00950 0.00064 0.00002 127 3S -0.02211 0.00934 0.00882 0.00556 -0.00036 128 3PX 0.00103 0.01309 -0.00606 0.00969 -0.00088 129 3PY -0.00962 -0.00728 0.00353 0.00052 0.00054 130 3PZ -0.00938 0.01640 -0.00526 -0.00741 0.00062 131 4XX 0.00027 0.00107 -0.00072 -0.00014 -0.00006 132 4YY 0.00112 -0.00042 -0.00022 -0.00027 0.00004 133 4ZZ -0.00089 0.00008 0.00101 0.00050 0.00004 134 4XY 0.00044 -0.00363 -0.00123 -0.00344 0.00017 135 4XZ 0.00075 0.00255 -0.00087 0.00210 -0.00011 136 4YZ 0.00281 -0.00451 -0.00179 -0.00382 0.00022 137 17 C 1S 0.00715 -0.00111 0.00263 0.00670 -0.00119 138 2S -0.00408 -0.00115 -0.00633 -0.01099 0.00221 139 2PX 0.00963 -0.06683 -0.02036 -0.06164 0.00280 140 2PY -0.00182 -0.01519 -0.00171 -0.02891 0.00257 141 2PZ 0.05195 -0.07057 -0.03140 -0.06444 0.00456 142 3S 0.02033 -0.02120 -0.02149 -0.02106 0.00229 143 3PX -0.00297 -0.03633 -0.01165 -0.04388 0.00299 144 3PY -0.00295 -0.02222 -0.00017 -0.02390 0.00194 145 3PZ 0.03070 -0.04592 -0.01935 -0.03735 0.00216 146 4XX 0.00839 -0.00322 -0.00323 -0.00528 -0.00011 147 4YY -0.00304 0.00146 0.00141 0.00200 -0.00011 148 4ZZ -0.00393 0.00022 0.00186 0.00185 0.00018 149 4XY 0.00020 -0.00169 0.00191 -0.00187 -0.00002 150 4XZ 0.00520 -0.00548 -0.00237 -0.00373 -0.00011 151 4YZ 0.00188 -0.00266 0.00051 0.00001 0.00004 152 18 H 1S 0.01935 -0.00152 -0.01079 -0.00685 -0.00065 153 2S 0.03528 -0.01103 -0.02150 -0.01679 -0.00053 154 19 H 1S 0.01055 -0.02225 0.00119 -0.01498 0.00075 155 2S 0.01274 -0.03698 -0.00148 -0.03037 0.00213 156 20 H 1S -0.03267 0.02261 0.01164 0.00881 0.00021 157 2S -0.03947 0.04221 0.01808 0.03070 -0.00136 158 21 H 1S -0.01722 0.00329 0.00796 0.01005 0.00089 159 2S -0.02998 0.00811 0.01451 0.01802 0.00148 160 22 O 1S -0.00107 -0.00057 0.00514 -0.00591 -0.00014 161 2S 0.00914 0.00307 -0.01311 0.01140 0.00042 162 2PX -0.07268 0.05134 0.03427 0.04480 0.00490 163 2PY -0.03656 -0.01297 -0.00797 0.02234 0.00060 164 2PZ -0.12250 0.04059 0.05982 0.05636 0.00346 165 3S -0.01442 0.01291 -0.01032 0.02356 0.00010 166 3PX -0.06263 0.04291 0.02958 0.03649 0.00300 167 3PY -0.02151 -0.01034 -0.00639 0.01453 0.00032 168 3PZ -0.08936 0.03621 0.04464 0.04905 0.00237 169 4XX -0.00039 -0.00204 -0.00030 -0.00148 0.00029 170 4YY 0.00297 0.00123 0.00072 -0.00117 -0.00013 171 4ZZ 0.00104 0.00104 -0.00026 0.00072 -0.00015 172 4XY 0.00252 -0.00224 -0.00114 -0.00149 -0.00021 173 4XZ -0.00002 -0.00175 0.00020 -0.00079 0.00005 174 4YZ 0.00450 -0.00101 -0.00181 -0.00153 -0.00018 175 23 O 1S 0.00667 0.00085 -0.00316 0.00068 -0.00009 176 2S -0.01635 -0.00403 0.00709 -0.00510 0.00031 177 2PX -0.01202 -0.01227 0.01430 -0.00722 0.00067 178 2PY -0.01210 -0.00640 -0.00171 -0.00694 0.00026 179 2PZ -0.00819 -0.00382 0.01313 0.01262 -0.00002 180 3S -0.01707 -0.00193 0.00792 0.00882 -0.00036 181 3PX -0.00383 -0.01131 0.00919 -0.00294 0.00025 182 3PY -0.00925 -0.00302 -0.00092 -0.00238 0.00006 183 3PZ -0.00687 -0.00573 0.01150 0.00747 0.00007 184 4XX -0.00102 0.00048 0.00015 -0.00004 0.00006 185 4YY -0.00025 -0.00062 -0.00008 -0.00132 0.00002 186 4ZZ 0.00128 -0.00159 -0.00068 -0.00120 0.00004 187 4XY -0.00057 0.00002 0.00045 0.00031 -0.00001 188 4XZ 0.00009 0.00076 -0.00008 0.00043 0.00000 189 4YZ -0.00013 -0.00066 0.00020 -0.00039 0.00005 11 12 13 14 15 11 4YY 0.00180 12 4ZZ -0.00075 0.00133 13 4XY -0.00021 0.00018 0.00048 14 4XZ 0.00035 0.00008 0.00000 0.00093 15 4YZ -0.00018 -0.00004 -0.00023 -0.00006 0.00070 16 2 H 1S 0.01634 -0.00970 -0.00294 0.00195 -0.00193 17 2S 0.01547 -0.00749 -0.00222 0.00326 -0.00199 18 3 C 1S 0.00155 -0.00420 -0.00156 0.00213 0.00421 19 2S -0.00326 0.00722 0.00308 -0.00392 -0.00841 20 2PX -0.00029 0.00639 -0.00408 0.01036 -0.00519 21 2PY -0.01207 0.00851 -0.00039 -0.00293 0.00337 22 2PZ 0.00177 0.00443 -0.00526 0.00377 0.00905 23 3S -0.00533 0.00809 0.00239 -0.00251 -0.00507 24 3PX -0.00010 0.00510 -0.00298 0.00777 -0.00133 25 3PY -0.00298 0.00382 0.00025 -0.00015 -0.00007 26 3PZ 0.00079 0.00264 -0.00203 0.00296 0.00156 27 4XX -0.00007 -0.00011 -0.00022 0.00008 0.00039 28 4YY 0.00092 -0.00041 -0.00008 0.00025 -0.00012 29 4ZZ -0.00064 0.00009 0.00007 -0.00026 0.00036 30 4XY 0.00014 -0.00024 0.00000 -0.00021 -0.00020 31 4XZ 0.00047 -0.00039 0.00021 0.00031 -0.00003 32 4YZ -0.00035 0.00029 0.00002 -0.00030 0.00041 33 4 H 1S -0.00541 0.00600 -0.00051 -0.00386 0.00430 34 2S -0.00514 0.00363 -0.00146 -0.00294 0.00652 35 5 C 1S -0.00184 0.00090 -0.00023 -0.00041 0.00132 36 2S 0.00422 -0.00201 0.00059 0.00073 -0.00237 37 2PX 0.00003 0.00383 -0.00219 0.00834 -0.00040 38 2PY 0.00966 -0.00314 0.00170 0.00070 -0.00740 39 2PZ -0.00141 0.00244 -0.00157 0.00444 0.00052 40 3S 0.00631 -0.00209 0.00061 0.00269 -0.00460 41 3PX -0.00054 0.00303 -0.00110 0.00654 -0.00034 42 3PY 0.00491 -0.00129 0.00023 0.00044 -0.00278 43 3PZ 0.00001 0.00089 -0.00111 0.00323 0.00180 44 4XX -0.00018 0.00000 -0.00007 -0.00005 0.00020 45 4YY -0.00005 0.00017 0.00010 -0.00011 -0.00035 46 4ZZ -0.00023 0.00009 -0.00001 0.00004 0.00029 47 4XY -0.00002 0.00028 -0.00017 0.00040 -0.00014 48 4XZ 0.00011 0.00002 0.00005 0.00007 -0.00005 49 4YZ 0.00015 0.00014 -0.00020 0.00012 0.00026 50 6 H 1S -0.00252 0.00058 -0.00017 0.00004 0.00108 51 2S -0.00366 0.00156 0.00008 -0.00011 0.00044 52 7 C 1S -0.00082 -0.00045 -0.00010 -0.00001 -0.00036 53 2S 0.00050 -0.00023 0.00026 -0.00058 0.00054 54 2PX -0.00117 -0.00098 0.00047 -0.00119 -0.00108 55 2PY 0.00130 -0.00050 0.00065 -0.00017 0.00065 56 2PZ -0.00176 -0.00029 -0.00105 -0.00081 0.00213 57 3S 0.00050 0.00044 0.00013 -0.00016 0.00203 58 3PX -0.00098 -0.00094 0.00097 -0.00065 -0.00055 59 3PY -0.00015 -0.00038 0.00051 -0.00016 0.00099 60 3PZ -0.00130 -0.00036 -0.00083 -0.00155 0.00193 61 4XX -0.00005 0.00008 0.00009 -0.00005 -0.00002 62 4YY 0.00034 -0.00016 -0.00010 0.00002 -0.00012 63 4ZZ -0.00016 0.00013 -0.00001 0.00023 0.00008 64 4XY 0.00010 0.00001 -0.00021 0.00008 0.00006 65 4XZ 0.00002 0.00023 -0.00008 0.00048 0.00003 66 4YZ 0.00012 -0.00008 0.00006 -0.00003 -0.00021 67 8 H 1S 0.00078 -0.00025 -0.00060 0.00019 -0.00046 68 2S 0.00151 -0.00121 -0.00074 0.00014 -0.00050 69 9 C 1S 0.00152 -0.00045 0.00268 0.00424 -0.00254 70 2S -0.00336 -0.00021 -0.00520 -0.00790 0.00490 71 2PX 0.00295 -0.00146 0.00478 0.00515 -0.00639 72 2PY -0.00942 0.00199 0.00389 -0.00539 -0.00200 73 2PZ -0.00237 -0.01051 -0.00544 -0.00063 0.00306 74 3S -0.00711 0.00066 -0.00478 -0.01019 0.00600 75 3PX 0.00232 -0.00185 0.00237 0.00209 -0.00362 76 3PY -0.00354 0.00038 0.00166 -0.00317 -0.00065 77 3PZ -0.00166 -0.00397 -0.00262 0.00003 0.00136 78 4XX -0.00031 -0.00048 0.00024 0.00000 0.00003 79 4YY 0.00085 -0.00031 -0.00021 0.00028 0.00005 80 4ZZ -0.00037 0.00078 0.00019 -0.00015 -0.00036 81 4XY -0.00026 0.00010 0.00020 0.00005 -0.00015 82 4XZ 0.00015 0.00002 0.00020 0.00022 -0.00004 83 4YZ 0.00014 -0.00047 -0.00025 0.00008 0.00003 84 10 C 1S -0.00143 0.00053 0.00093 0.00006 -0.00064 85 2S 0.00324 -0.00125 -0.00173 -0.00013 0.00122 86 2PX -0.00081 0.00175 0.00065 0.00150 -0.00066 87 2PY 0.00805 -0.00211 -0.00626 0.00189 0.00405 88 2PZ 0.00076 -0.00044 -0.00062 -0.00116 0.00038 89 3S 0.00585 -0.00262 -0.00246 -0.00095 0.00080 90 3PX 0.00012 0.00058 0.00023 0.00058 -0.00034 91 3PY 0.00551 -0.00111 -0.00285 0.00258 0.00139 92 3PZ 0.00039 0.00007 -0.00043 -0.00070 -0.00007 93 4XX -0.00011 0.00016 0.00021 0.00011 -0.00009 94 4YY 0.00008 -0.00010 -0.00028 -0.00025 0.00020 95 4ZZ -0.00024 0.00004 0.00016 0.00001 -0.00013 96 4XY 0.00017 -0.00014 0.00009 0.00011 -0.00019 97 4XZ -0.00004 0.00008 0.00002 0.00009 0.00000 98 4YZ -0.00010 -0.00028 -0.00011 0.00003 0.00008 99 11 H 1S -0.00269 0.00791 0.00211 -0.00375 -0.00098 100 2S -0.00208 0.00849 0.00253 -0.00082 -0.00283 101 12 H 1S -0.00103 0.00158 0.00091 0.00023 -0.00040 102 2S -0.00204 0.00284 0.00120 0.00120 -0.00008 103 13 H 1S -0.00149 -0.00042 0.00087 0.00004 -0.00047 104 2S -0.00246 -0.00047 0.00078 0.00028 -0.00048 105 14 H 1S -0.00247 -0.00320 0.00111 -0.00095 -0.00128 106 2S -0.00184 -0.00276 0.00255 0.00191 -0.00142 107 15 C 1S 0.00011 -0.00013 -0.00001 -0.00031 0.00002 108 2S -0.00014 0.00063 -0.00017 0.00102 -0.00002 109 2PX 0.00013 0.00055 -0.00015 0.00053 0.00008 110 2PY 0.00016 0.00011 0.00030 0.00031 0.00010 111 2PZ 0.00021 0.00007 -0.00034 0.00018 -0.00021 112 3S 0.00008 0.00088 -0.00014 0.00215 -0.00004 113 3PX 0.00019 -0.00033 -0.00001 -0.00072 0.00001 114 3PY -0.00015 0.00015 0.00014 0.00032 0.00012 115 3PZ 0.00018 0.00030 -0.00058 0.00027 -0.00048 116 4XX -0.00003 -0.00006 -0.00003 -0.00014 -0.00005 117 4YY 0.00003 0.00001 0.00004 -0.00002 0.00000 118 4ZZ -0.00001 0.00000 0.00003 0.00007 0.00003 119 4XY -0.00002 0.00004 0.00001 0.00008 0.00002 120 4XZ -0.00001 -0.00002 0.00003 -0.00004 -0.00001 121 4YZ -0.00005 0.00007 -0.00003 0.00014 0.00000 122 16 C 1S -0.00028 -0.00012 -0.00035 -0.00057 -0.00037 123 2S 0.00069 0.00049 0.00033 0.00100 0.00050 124 2PX -0.00033 0.00271 0.00141 0.00597 0.00158 125 2PY 0.00144 -0.00129 0.00105 -0.00141 0.00049 126 2PZ -0.00043 0.00302 0.00092 0.00631 0.00136 127 3S 0.00237 0.00044 0.00033 0.00273 0.00138 128 3PX -0.00035 0.00259 0.00053 0.00453 0.00045 129 3PY 0.00129 -0.00181 0.00017 -0.00163 0.00028 130 3PZ -0.00040 0.00207 0.00059 0.00439 0.00126 131 4XX -0.00006 0.00011 -0.00006 0.00016 0.00001 132 4YY 0.00000 -0.00004 0.00004 0.00005 0.00004 133 4ZZ 0.00000 -0.00007 -0.00007 -0.00027 -0.00010 134 4XY -0.00013 0.00007 0.00010 0.00028 0.00013 135 4XZ 0.00006 -0.00004 0.00009 -0.00002 0.00001 136 4YZ -0.00008 -0.00005 0.00013 0.00017 0.00013 137 17 C 1S 0.00031 -0.00079 -0.00025 -0.00155 -0.00052 138 2S -0.00170 0.00089 0.00108 0.00396 0.00126 139 2PX -0.00228 0.00196 0.00260 0.00702 0.00284 140 2PY -0.00277 0.00190 -0.00084 0.00398 -0.00033 141 2PZ -0.00087 -0.00148 0.00275 0.00337 0.00283 142 3S -0.00372 0.00150 0.00194 0.00523 0.00089 143 3PX -0.00215 0.00160 0.00122 0.00477 0.00263 144 3PY 0.00008 -0.00042 -0.00012 0.00252 0.00075 145 3PZ -0.00093 -0.00009 0.00190 0.00339 0.00109 146 4XX -0.00002 -0.00015 -0.00005 -0.00026 0.00014 147 4YY 0.00018 0.00004 -0.00003 0.00012 -0.00001 148 4ZZ -0.00005 0.00002 0.00000 -0.00011 -0.00014 149 4XY 0.00010 -0.00014 -0.00002 -0.00016 -0.00001 150 4XZ 0.00004 -0.00022 0.00016 -0.00023 0.00006 151 4YZ 0.00019 -0.00036 -0.00002 -0.00047 -0.00006 152 18 H 1S -0.00001 0.00019 0.00000 0.00050 0.00011 153 2S -0.00024 -0.00051 0.00061 -0.00062 0.00069 154 19 H 1S -0.00032 -0.00040 -0.00020 -0.00072 -0.00014 155 2S -0.00059 -0.00141 0.00002 -0.00160 0.00009 156 20 H 1S -0.00172 0.00265 -0.00062 0.00336 -0.00055 157 2S -0.00082 0.00290 -0.00088 0.00164 -0.00155 158 21 H 1S -0.00014 -0.00027 -0.00012 -0.00054 -0.00019 159 2S 0.00005 -0.00087 -0.00028 -0.00200 -0.00042 160 22 O 1S 0.00030 0.00013 0.00009 0.00014 0.00009 161 2S -0.00063 -0.00025 -0.00031 -0.00020 -0.00021 162 2PX -0.00105 0.00019 -0.00141 0.00080 -0.00046 163 2PY -0.00025 -0.00007 -0.00008 -0.00002 -0.00036 164 2PZ 0.00007 0.00117 -0.00060 0.00137 -0.00047 165 3S -0.00065 0.00050 -0.00094 -0.00106 0.00041 166 3PX -0.00057 0.00050 -0.00124 0.00013 -0.00028 167 3PY -0.00010 -0.00027 0.00015 -0.00035 -0.00038 168 3PZ 0.00022 0.00048 -0.00066 0.00035 -0.00077 169 4XX -0.00011 -0.00001 0.00009 0.00026 0.00004 170 4YY 0.00008 -0.00001 -0.00002 0.00006 -0.00002 171 4ZZ 0.00000 -0.00001 -0.00003 -0.00009 -0.00010 172 4XY 0.00003 0.00002 0.00002 0.00002 -0.00003 173 4XZ 0.00005 -0.00008 0.00007 -0.00009 0.00001 174 4YZ 0.00005 -0.00011 0.00001 -0.00018 0.00001 175 23 O 1S -0.00007 -0.00017 0.00011 -0.00009 0.00002 176 2S 0.00009 0.00039 -0.00025 0.00036 0.00004 177 2PX 0.00003 -0.00016 -0.00121 -0.00187 -0.00076 178 2PY -0.00072 0.00072 -0.00066 0.00078 -0.00013 179 2PZ 0.00107 -0.00087 -0.00055 -0.00320 -0.00079 180 3S -0.00018 0.00073 -0.00031 0.00037 -0.00033 181 3PX 0.00004 -0.00040 -0.00090 -0.00189 -0.00074 182 3PY -0.00073 0.00085 -0.00058 0.00088 -0.00014 183 3PZ 0.00081 -0.00100 -0.00051 -0.00313 -0.00068 184 4XX 0.00000 0.00007 0.00002 0.00015 0.00002 185 4YY -0.00001 0.00004 -0.00003 0.00009 0.00002 186 4ZZ 0.00001 -0.00011 0.00003 -0.00015 -0.00001 187 4XY 0.00003 -0.00002 -0.00002 -0.00009 -0.00003 188 4XZ 0.00001 -0.00001 0.00003 -0.00002 0.00000 189 4YZ 0.00000 0.00002 -0.00001 0.00000 -0.00001 16 17 18 19 20 16 2 H 1S 0.21686 17 2S 0.17350 0.16206 18 3 C 1S 0.01176 0.01270 2.05295 19 2S -0.02412 -0.02431 -0.06159 0.32502 20 2PX -0.00317 0.00518 -0.00049 0.00181 0.36340 21 2PY -0.03566 -0.07155 -0.00058 -0.00024 0.00152 22 2PZ 0.02586 0.04315 -0.00130 -0.00659 -0.02986 23 3S -0.05311 -0.04920 -0.16162 0.24438 -0.00225 24 3PX 0.00106 0.00731 0.00324 -0.00816 0.22330 25 3PY -0.00119 -0.00799 -0.00170 0.01285 0.02257 26 3PZ 0.01394 0.01956 -0.00709 0.02650 0.04744 27 4XX -0.00060 -0.00026 -0.01249 -0.01250 0.00081 28 4YY 0.00793 0.00859 -0.01692 -0.00306 0.00075 29 4ZZ -0.00349 -0.00615 -0.01742 -0.00226 -0.00578 30 4XY 0.00137 0.00141 0.00128 -0.00234 0.00054 31 4XZ 0.00270 0.00334 0.00374 -0.00797 -0.00169 32 4YZ -0.00523 -0.00306 -0.00184 0.00294 -0.00999 33 4 H 1S -0.02240 -0.02783 -0.06072 0.11399 -0.11467 34 2S -0.02605 -0.03238 -0.01370 0.02633 -0.10652 35 5 C 1S -0.00846 -0.01192 0.01692 -0.03233 -0.00401 36 2S 0.01861 0.02565 -0.03233 0.05431 0.00268 37 2PX 0.00226 -0.00238 -0.00400 0.00267 0.17638 38 2PY 0.03517 0.06907 -0.07797 0.15975 0.00348 39 2PZ -0.00159 -0.01111 -0.00212 0.00890 0.08040 40 3S 0.05301 0.05812 -0.00529 0.03378 0.05247 41 3PX -0.00004 -0.00484 -0.00217 0.00461 0.12758 42 3PY 0.03214 0.04574 -0.01333 0.04230 0.00837 43 3PZ 0.00200 -0.00258 0.00197 -0.01026 0.03831 44 4XX -0.00044 -0.00116 0.00236 -0.00503 -0.00159 45 4YY -0.00130 -0.00118 -0.00668 0.01180 -0.00004 46 4ZZ -0.00064 -0.00078 0.00304 -0.00672 0.00028 47 4XY -0.00023 0.00037 0.00007 -0.00011 0.01358 48 4XZ 0.00039 0.00097 -0.00048 0.00127 0.00060 49 4YZ 0.00182 0.00228 -0.00018 -0.00044 -0.00002 50 6 H 1S -0.00981 -0.01989 0.01244 -0.02532 0.00577 51 2S -0.01845 -0.02673 0.01478 -0.02491 0.02260 52 7 C 1S -0.00246 -0.00333 -0.00342 0.00815 0.00516 53 2S 0.00741 0.01314 0.00803 -0.01989 -0.01445 54 2PX -0.00511 -0.01572 -0.00172 0.00479 -0.02583 55 2PY 0.00905 0.02518 0.01132 -0.02668 -0.00556 56 2PZ -0.00794 -0.02843 0.00913 -0.02981 -0.02078 57 3S 0.00618 0.01622 0.00717 -0.01962 -0.02338 58 3PX -0.00751 -0.01713 -0.00302 0.00421 -0.02815 59 3PY -0.00884 -0.00178 0.00322 -0.00944 -0.01003 60 3PZ -0.00742 -0.02123 0.00559 -0.01569 -0.03674 61 4XX 0.00003 0.00000 0.00026 -0.00046 -0.00143 62 4YY 0.00078 0.00151 -0.00184 0.00422 0.00004 63 4ZZ -0.00025 -0.00121 0.00090 -0.00201 0.00384 64 4XY 0.00060 0.00074 0.00023 -0.00059 0.00218 65 4XZ 0.00018 0.00014 -0.00041 0.00073 0.00834 66 4YZ 0.00046 0.00050 -0.00132 0.00238 0.00040 67 8 H 1S 0.00169 -0.00081 -0.00846 0.01861 0.00227 68 2S -0.00081 -0.00314 -0.01192 0.02565 -0.00236 69 9 C 1S 0.01151 0.01434 -0.00305 0.00575 0.00984 70 2S -0.02257 -0.02536 0.00636 -0.01554 -0.02420 71 2PX 0.02740 0.05563 -0.00777 0.02085 -0.00550 72 2PY -0.03143 -0.05920 0.00155 -0.00401 -0.00748 73 2PZ -0.01831 -0.03456 0.01196 -0.03063 -0.02621 74 3S -0.06953 -0.06725 0.00750 -0.01401 -0.07522 75 3PX 0.02405 0.03287 -0.00543 0.01340 -0.00468 76 3PY -0.00880 -0.01659 0.00353 -0.00822 -0.02123 77 3PZ -0.01576 -0.01999 0.00712 -0.01495 -0.00469 78 4XX -0.00126 -0.00309 0.00035 -0.00105 -0.00701 79 4YY 0.00663 0.00729 0.00060 -0.00149 -0.00107 80 4ZZ -0.00218 -0.00200 -0.00191 0.00375 0.00889 81 4XY -0.00399 -0.00168 -0.00038 0.00100 -0.00092 82 4XZ 0.00081 0.00265 0.00061 -0.00129 -0.00321 83 4YZ 0.00280 0.00136 0.00035 -0.00111 0.00104 84 10 C 1S -0.00751 -0.00960 -0.00255 0.00488 0.00701 85 2S 0.01490 0.01944 0.00450 -0.00822 -0.01813 86 2PX -0.00384 -0.01759 -0.00594 0.00886 0.02340 87 2PY 0.03613 0.05991 0.00383 -0.00886 0.00960 88 2PZ 0.00231 0.01229 0.00447 -0.00850 -0.02134 89 3S 0.04961 0.05420 0.01239 -0.02380 -0.03196 90 3PX -0.00018 -0.00512 -0.00426 0.00667 0.00824 91 3PY 0.03677 0.04907 0.00323 -0.00794 0.02328 92 3PZ 0.00310 0.00669 0.00227 -0.00421 -0.00670 93 4XX -0.00025 0.00000 0.00011 -0.00014 0.00125 94 4YY -0.00015 0.00024 -0.00015 0.00032 -0.00210 95 4ZZ -0.00080 -0.00220 -0.00016 0.00008 0.00036 96 4XY 0.00173 0.00267 -0.00017 0.00068 -0.00066 97 4XZ -0.00023 -0.00082 -0.00032 0.00060 0.00105 98 4YZ -0.00101 -0.00140 0.00015 -0.00067 -0.00010 99 11 H 1S -0.01339 -0.00887 -0.00783 0.01867 0.02626 100 2S -0.01170 -0.00379 -0.01119 0.02695 0.07037 101 12 H 1S -0.00590 -0.01370 -0.00102 0.00114 0.00865 102 2S -0.01301 -0.01915 -0.00142 0.00204 0.03328 103 13 H 1S -0.00678 -0.01828 -0.00060 0.00042 -0.00058 104 2S -0.01313 -0.02669 -0.00114 0.00021 0.00574 105 14 H 1S -0.00887 -0.00450 0.00180 -0.00304 -0.03513 106 2S -0.00644 -0.00409 0.00193 -0.00331 -0.02804 107 15 C 1S -0.00014 0.00090 -0.00072 0.00109 -0.00528 108 2S -0.00015 -0.00369 0.00082 -0.00268 0.01525 109 2PX 0.00140 -0.00457 0.00078 -0.00178 0.00746 110 2PY 0.00181 -0.00570 -0.00006 0.00007 -0.00212 111 2PZ 0.00151 0.00599 0.00244 -0.00480 0.01832 112 3S 0.00087 -0.00302 0.00366 -0.00334 0.02863 113 3PX 0.00032 -0.00193 0.00268 -0.00128 -0.01958 114 3PY -0.00126 -0.00296 -0.00043 0.00053 -0.00583 115 3PZ 0.00043 0.00366 0.00078 -0.00292 0.02264 116 4XX -0.00039 -0.00030 -0.00053 0.00014 -0.00228 117 4YY 0.00007 0.00037 -0.00012 0.00013 -0.00077 118 4ZZ 0.00020 -0.00002 0.00020 0.00017 0.00155 119 4XY -0.00008 -0.00004 -0.00003 -0.00031 0.00151 120 4XZ -0.00024 0.00013 -0.00029 0.00019 -0.00151 121 4YZ -0.00044 0.00071 -0.00003 -0.00053 0.00179 122 16 C 1S -0.00219 -0.00387 -0.00108 0.00300 -0.01071 123 2S 0.00385 0.00690 0.00162 -0.00286 0.02643 124 2PX -0.00337 0.00210 0.00376 -0.00775 0.07710 125 2PY 0.01102 0.02257 0.00055 -0.00089 -0.00726 126 2PZ -0.00449 0.00461 0.00435 -0.00757 0.08490 127 3S 0.02333 0.03276 0.00590 -0.02381 0.03582 128 3PX -0.00206 0.00230 0.00210 -0.00064 0.07323 129 3PY 0.01140 0.01531 0.00130 -0.00889 -0.03411 130 3PZ -0.00384 0.00130 0.00272 -0.00977 0.05447 131 4XX -0.00033 0.00011 0.00004 0.00004 0.00224 132 4YY 0.00016 -0.00004 -0.00011 0.00013 0.00039 133 4ZZ -0.00012 -0.00055 -0.00034 0.00064 -0.00370 134 4XY -0.00120 -0.00164 0.00023 -0.00065 0.00021 135 4XZ 0.00046 0.00139 0.00011 0.00006 -0.00009 136 4YZ -0.00071 -0.00148 0.00014 -0.00084 -0.00035 137 17 C 1S 0.00461 0.00460 -0.00166 0.00116 -0.00417 138 2S -0.00900 -0.00763 0.00180 -0.00602 0.01242 139 2PX -0.01795 -0.02735 0.00484 -0.01381 0.01314 140 2PY -0.01647 -0.02413 0.00044 -0.00088 0.00841 141 2PZ -0.00627 -0.01809 0.00667 -0.02032 -0.00036 142 3S -0.02905 -0.03501 0.00494 0.00653 0.02670 143 3PX -0.01765 -0.02260 0.00487 -0.01780 0.01831 144 3PY 0.00558 0.00385 0.00262 -0.01393 -0.00434 145 3PZ -0.00599 -0.01395 0.00710 -0.00705 0.01505 146 4XX -0.00001 -0.00159 0.00003 -0.00027 -0.00261 147 4YY 0.00151 0.00242 -0.00020 -0.00036 0.00225 148 4ZZ -0.00082 -0.00073 -0.00108 0.00087 -0.00294 149 4XY 0.00164 0.00011 -0.00006 -0.00018 -0.00513 150 4XZ 0.00037 -0.00076 -0.00025 0.00052 -0.00627 151 4YZ 0.00203 0.00161 0.00004 -0.00038 -0.00560 152 18 H 1S 0.00088 0.00090 0.00160 -0.00230 0.01193 153 2S -0.00006 -0.00075 0.00222 -0.00036 -0.02024 154 19 H 1S -0.00262 -0.01115 -0.00059 -0.00037 -0.01574 155 2S -0.00566 -0.01705 -0.00095 -0.00234 -0.04506 156 20 H 1S -0.01032 -0.00800 -0.00134 0.00450 0.02322 157 2S -0.00560 0.00025 -0.00290 0.01156 0.03417 158 21 H 1S -0.00156 0.00010 -0.00099 0.00045 -0.00893 159 2S -0.00163 0.00145 -0.00074 0.00025 -0.03013 160 22 O 1S 0.00148 -0.00442 -0.00040 0.00200 -0.00490 161 2S -0.00291 0.00951 0.00128 -0.00313 0.01314 162 2PX -0.00808 0.00299 0.00145 -0.01408 0.02668 163 2PY -0.00418 0.01900 -0.00063 -0.00135 -0.00380 164 2PZ -0.00406 0.00747 -0.00075 -0.01553 0.01283 165 3S -0.00642 0.01512 -0.00103 -0.01031 0.02308 166 3PX -0.00602 0.00294 0.00039 -0.01019 0.01761 167 3PY -0.00280 0.01217 0.00000 0.00126 -0.01021 168 3PZ -0.00082 0.00935 -0.00081 -0.00900 0.00595 169 4XX -0.00067 -0.00086 0.00012 -0.00036 -0.00019 170 4YY 0.00099 -0.00059 -0.00014 0.00039 0.00186 171 4ZZ 0.00020 0.00019 -0.00027 0.00128 -0.00068 172 4XY 0.00043 0.00007 -0.00006 0.00070 -0.00058 173 4XZ 0.00029 -0.00010 -0.00015 0.00023 -0.00269 174 4YZ 0.00070 0.00024 -0.00001 0.00071 -0.00168 175 23 O 1S 0.00048 0.00100 0.00034 -0.00021 -0.00091 176 2S -0.00140 -0.00282 0.00025 -0.00066 0.00068 177 2PX -0.00153 -0.01117 -0.00113 0.00233 -0.02200 178 2PY -0.00490 -0.00107 0.00055 -0.00150 0.00692 179 2PZ 0.00587 0.00046 -0.00240 0.00417 -0.03230 180 3S -0.00321 -0.00368 -0.00485 0.00595 0.01291 181 3PX -0.00077 -0.00836 -0.00171 0.00401 -0.02124 182 3PY -0.00496 -0.00214 -0.00120 0.00028 0.01452 183 3PZ 0.00480 -0.00030 -0.00279 0.00377 -0.03614 184 4XX -0.00019 0.00000 0.00056 -0.00029 0.00166 185 4YY -0.00005 -0.00007 0.00027 -0.00029 0.00077 186 4ZZ 0.00001 -0.00017 0.00046 -0.00017 -0.00328 187 4XY 0.00016 0.00006 -0.00007 0.00010 -0.00054 188 4XZ 0.00006 0.00017 0.00002 0.00004 -0.00066 189 4YZ -0.00012 -0.00046 -0.00015 -0.00002 -0.00029 21 22 23 24 25 21 2PY 0.41333 22 2PZ 0.00095 0.39763 23 3S -0.01210 0.04594 0.24264 24 3PX 0.00820 0.04472 0.00218 0.15164 25 3PY 0.13591 -0.00025 -0.00679 0.01692 0.05598 26 3PZ 0.01027 0.12398 0.02019 0.04904 0.01029 27 4XX 0.00324 0.00346 -0.00820 0.00108 0.00054 28 4YY -0.01254 0.00403 -0.00264 0.00106 -0.00293 29 4ZZ 0.01285 -0.00211 -0.00056 -0.00318 0.00274 30 4XY -0.00143 -0.00882 -0.00482 -0.00137 0.00037 31 4XZ -0.00794 -0.00536 -0.00661 -0.00143 -0.00264 32 4YZ 0.00054 0.01344 0.00580 -0.00390 -0.00027 33 4 H 1S 0.13275 0.19842 0.11577 -0.04012 0.03896 34 2S 0.11775 0.18450 0.05405 -0.03440 0.02732 35 5 C 1S 0.07797 -0.00210 -0.00529 -0.00217 0.01333 36 2S -0.15975 0.00887 0.03378 0.00460 -0.04230 37 2PX -0.00344 0.08038 0.05243 0.12756 -0.00836 38 2PY -0.31175 0.00703 0.13019 -0.00998 -0.09269 39 2PZ -0.00711 0.05052 -0.01847 0.05022 -0.00246 40 3S -0.13017 -0.01852 -0.00852 0.02716 -0.01996 41 3PX 0.01000 0.05019 0.02714 0.09098 -0.00031 42 3PY -0.09268 0.00243 0.01997 0.00032 -0.01910 43 3PZ -0.01936 0.05851 -0.00118 0.03523 -0.01040 44 4XX 0.00702 0.00056 -0.00381 -0.00110 0.00168 45 4YY -0.00554 -0.00113 0.01117 -0.00074 -0.00257 46 4ZZ 0.01087 -0.00004 -0.00814 0.00085 0.00467 47 4XY 0.00045 -0.00026 -0.00187 0.00852 0.00160 48 4XZ -0.00228 0.00061 0.00257 0.00082 -0.00085 49 4YZ 0.00157 0.01298 0.00441 0.00244 -0.00017 50 6 H 1S 0.04280 -0.02159 -0.06094 -0.00055 0.02087 51 2S 0.08391 -0.04709 -0.06666 0.00459 0.03652 52 7 C 1S -0.01256 -0.00253 -0.00415 -0.00123 -0.00435 53 2S 0.03328 0.00780 -0.01475 -0.00650 0.01404 54 2PX -0.00433 -0.01379 -0.00447 -0.03470 -0.00949 55 2PY 0.03313 0.00495 -0.08301 0.00042 0.04723 56 2PZ 0.03491 0.01227 0.03876 -0.00004 -0.01129 57 3S 0.02828 0.04655 -0.00586 0.00007 0.01312 58 3PX -0.01662 -0.01668 0.01257 -0.02685 -0.01742 59 3PY -0.00440 0.00294 -0.02470 -0.00115 0.00856 60 3PZ 0.02506 0.01449 0.02134 -0.01876 -0.00885 61 4XX 0.00176 -0.00015 -0.00229 -0.00076 0.00196 62 4YY -0.00966 -0.00141 0.00631 -0.00053 -0.00491 63 4ZZ 0.00314 0.00244 -0.00209 0.00303 0.00129 64 4XY 0.00170 0.00157 -0.00061 0.00109 0.00023 65 4XZ -0.00070 0.00444 0.00269 0.00654 -0.00044 66 4YZ -0.00741 -0.00053 0.00461 0.00034 -0.00278 67 8 H 1S -0.03517 -0.00159 0.05301 -0.00003 -0.03213 68 2S -0.06907 -0.01111 0.05813 -0.00483 -0.04574 69 9 C 1S 0.00204 -0.00884 0.00498 0.00820 0.00493 70 2S -0.00661 0.02326 -0.00999 -0.01797 -0.00985 71 2PX 0.00339 -0.04204 -0.01024 -0.01466 0.01902 72 2PY 0.00339 0.00449 0.01173 -0.00638 0.00543 73 2PZ -0.01197 0.03203 -0.03446 -0.02450 -0.03376 74 3S 0.00795 0.02502 0.01485 -0.05353 -0.01987 75 3PX -0.01098 -0.04154 -0.00858 -0.01246 0.00464 76 3PY 0.00358 0.01210 -0.00719 -0.01460 0.00667 77 3PZ -0.00310 0.02263 -0.00784 -0.00631 -0.01511 78 4XX -0.00037 -0.00253 -0.00105 -0.00469 -0.00163 79 4YY -0.00165 0.00323 -0.00246 -0.00025 -0.00015 80 4ZZ 0.00371 -0.00403 0.00364 0.00503 0.00307 81 4XY 0.00163 -0.00299 -0.00146 -0.00170 0.00118 82 4XZ -0.00165 0.00343 -0.00118 -0.00144 0.00020 83 4YZ -0.00042 0.00226 -0.00088 0.00045 -0.00139 84 10 C 1S -0.00338 -0.00234 0.01249 0.00588 -0.00317 85 2S 0.00651 0.00174 -0.02236 -0.01419 0.00522 86 2PX -0.01768 0.00414 0.06966 0.03362 -0.01420 87 2PY -0.01111 0.02804 -0.01784 0.01178 -0.00793 88 2PZ 0.01544 -0.00446 -0.03529 -0.01573 0.02162 89 3S 0.02458 0.01169 -0.05641 -0.02650 0.02060 90 3PX -0.02101 0.00360 0.03816 0.01488 -0.01106 91 3PY -0.00676 0.02893 -0.01493 0.02086 0.00081 92 3PZ 0.00988 -0.00123 -0.01625 -0.00657 0.01148 93 4XX 0.00142 0.00014 -0.00087 0.00170 0.00214 94 4YY -0.00189 -0.00001 0.00088 -0.00174 -0.00177 95 4ZZ 0.00085 -0.00041 0.00216 -0.00007 -0.00069 96 4XY -0.00031 -0.00102 -0.00154 -0.00141 0.00023 97 4XZ -0.00122 0.00071 0.00247 0.00138 -0.00079 98 4YZ -0.00100 0.00102 -0.00070 -0.00015 -0.00128 99 11 H 1S 0.01468 -0.01847 0.02424 0.01829 0.02400 100 2S 0.02199 -0.02826 0.02858 0.04465 0.03129 101 12 H 1S 0.00113 0.00058 0.02435 0.01615 0.00460 102 2S 0.00638 0.01036 0.02282 0.03614 0.00887 103 13 H 1S -0.00279 -0.00085 0.01454 -0.00265 -0.01178 104 2S -0.00475 0.00528 0.02243 0.00205 -0.01605 105 14 H 1S -0.00229 -0.01179 -0.01729 -0.03145 -0.00172 106 2S 0.00225 -0.00876 -0.01792 -0.02116 0.00008 107 15 C 1S -0.00079 -0.00101 0.00277 -0.00433 0.00069 108 2S 0.00269 0.00301 0.00070 0.01184 0.00023 109 2PX 0.00258 -0.00085 0.00111 0.00797 0.00118 110 2PY 0.00006 -0.00269 0.00608 0.00036 -0.00190 111 2PZ -0.00051 0.00021 -0.01426 0.01195 -0.00310 112 3S -0.00112 0.00506 0.00050 0.02300 0.00016 113 3PX -0.00338 -0.00694 0.00188 -0.01384 -0.00186 114 3PY -0.00006 0.00039 0.00593 -0.00268 -0.00149 115 3PZ -0.00256 0.00026 0.00158 0.01127 -0.00231 116 4XX -0.00049 -0.00053 0.00201 -0.00222 -0.00029 117 4YY -0.00021 -0.00049 0.00062 -0.00089 -0.00002 118 4ZZ 0.00044 0.00020 -0.00253 0.00198 0.00022 119 4XY 0.00008 0.00085 0.00127 0.00106 -0.00020 120 4XZ -0.00022 -0.00060 0.00016 -0.00128 -0.00017 121 4YZ -0.00002 0.00096 0.00150 0.00111 -0.00004 122 16 C 1S -0.00246 -0.00776 -0.00066 -0.00773 0.00063 123 2S 0.00472 0.01445 -0.00075 0.01821 0.00175 124 2PX 0.01632 0.04685 -0.02261 0.06761 0.02087 125 2PY -0.00549 0.00142 -0.01521 -0.01246 -0.00246 126 2PZ 0.01602 0.04884 -0.02336 0.07820 0.02594 127 3S 0.00767 0.05507 -0.02231 0.03456 0.00908 128 3PX 0.02080 0.03159 -0.01468 0.05821 0.01998 129 3PY -0.00982 0.00178 -0.00899 -0.02676 -0.00699 130 3PZ 0.00599 0.04593 -0.01219 0.05313 0.01335 131 4XX 0.00072 0.00086 -0.00077 0.00221 0.00093 132 4YY -0.00063 0.00070 0.00032 0.00014 -0.00067 133 4ZZ -0.00032 -0.00267 0.00091 -0.00317 -0.00010 134 4XY 0.00009 0.00080 0.00060 0.00114 -0.00032 135 4XZ 0.00044 -0.00056 -0.00226 0.00002 0.00093 136 4YZ -0.00013 0.00087 0.00037 0.00042 -0.00087 137 17 C 1S -0.00083 -0.00393 0.00370 -0.00602 -0.00448 138 2S -0.00014 0.01721 -0.00316 0.01417 0.00325 139 2PX 0.00385 0.02142 0.01189 0.02801 -0.00274 140 2PY 0.00409 0.00207 0.01005 0.01609 0.00836 141 2PZ -0.00085 0.02030 -0.00191 0.01598 -0.01337 142 3S 0.01264 -0.00769 0.00822 0.02429 0.00305 143 3PX 0.00410 0.04006 0.00964 0.02840 -0.00390 144 3PY -0.00274 0.02385 -0.00629 0.00539 -0.00101 145 3PZ 0.00148 0.00366 0.00076 0.01969 -0.00403 146 4XX -0.00023 0.00025 -0.00236 -0.00087 -0.00058 147 4YY -0.00039 0.00211 -0.00038 0.00146 0.00027 148 4ZZ 0.00001 -0.00330 0.00305 -0.00289 -0.00024 149 4XY -0.00105 -0.00184 0.00173 -0.00372 -0.00116 150 4XZ -0.00017 -0.00396 -0.00070 -0.00418 -0.00096 151 4YZ -0.00101 -0.00269 0.00044 -0.00507 -0.00192 152 18 H 1S 0.00234 0.00200 -0.01364 0.01160 -0.00062 153 2S 0.00634 0.00004 -0.02226 -0.00689 0.00109 154 19 H 1S -0.00209 -0.00770 0.01335 -0.01326 -0.00866 155 2S -0.01333 -0.01190 0.01742 -0.03322 -0.01744 156 20 H 1S 0.00432 0.00548 0.00831 0.01882 0.01310 157 2S 0.00322 -0.00537 0.00980 0.02116 0.01617 158 21 H 1S -0.00193 -0.00135 0.00666 -0.00962 -0.00133 159 2S -0.00613 -0.01032 0.01058 -0.02846 -0.00407 160 22 O 1S 0.00056 -0.00287 0.00490 -0.00064 0.00020 161 2S -0.00158 0.00446 -0.01365 0.00344 0.00080 162 2PX -0.00201 0.01632 0.02697 0.01021 -0.00306 163 2PY -0.00520 -0.00397 -0.00632 -0.01012 -0.00192 164 2PZ -0.00611 0.00088 0.05890 -0.00544 -0.01076 165 3S -0.00010 0.02535 -0.01448 0.00855 0.00021 166 3PX -0.00162 0.01471 0.02288 0.00577 -0.00221 167 3PY -0.00464 -0.01007 -0.00363 -0.01272 -0.00189 168 3PZ -0.00456 -0.00417 0.03958 -0.00879 -0.00652 169 4XX -0.00038 0.00001 0.00096 0.00025 -0.00032 170 4YY 0.00006 0.00012 0.00037 0.00166 0.00017 171 4ZZ 0.00004 -0.00170 -0.00042 -0.00065 0.00041 172 4XY 0.00022 -0.00102 -0.00093 -0.00017 0.00034 173 4XZ -0.00004 -0.00095 0.00099 -0.00182 -0.00047 174 4YZ 0.00013 -0.00027 -0.00221 -0.00089 0.00028 175 23 O 1S -0.00027 -0.00033 -0.00424 -0.00108 0.00031 176 2S -0.00111 0.00168 0.01273 0.00207 -0.00219 177 2PX 0.00000 -0.01268 0.00874 -0.01951 -0.00156 178 2PY 0.00366 0.00152 0.00451 0.00553 0.00350 179 2PZ -0.00288 -0.01574 -0.00469 -0.03479 0.00097 180 3S 0.00739 -0.00362 0.01455 0.00490 0.00039 181 3PX 0.00009 -0.01618 0.00551 -0.02066 -0.00185 182 3PY 0.00542 0.00370 0.00487 0.01016 0.00350 183 3PZ -0.00412 -0.01665 0.00078 -0.03512 -0.00229 184 4XX -0.00010 0.00124 -0.00024 0.00165 0.00051 185 4YY -0.00043 0.00086 0.00045 0.00083 -0.00010 186 4ZZ -0.00101 -0.00151 -0.00025 -0.00234 -0.00086 187 4XY 0.00006 -0.00052 -0.00012 -0.00066 0.00007 188 4XZ -0.00003 -0.00027 -0.00068 -0.00037 0.00041 189 4YZ -0.00002 -0.00001 -0.00011 -0.00029 0.00014 26 27 28 29 30 26 3PZ 0.06052 27 4XX 0.00025 0.00073 28 4YY 0.00081 0.00010 0.00109 29 4ZZ -0.00107 0.00023 -0.00051 0.00107 30 4XY -0.00252 0.00014 0.00010 -0.00022 0.00080 31 4XZ -0.00247 0.00008 0.00031 -0.00016 0.00004 32 4YZ 0.00193 0.00002 -0.00004 0.00009 -0.00037 33 4 H 1S 0.05657 -0.00180 -0.00369 0.00495 -0.00646 34 2S 0.04068 0.00104 -0.00320 0.00544 -0.00613 35 5 C 1S 0.00198 0.00236 -0.00668 0.00304 -0.00007 36 2S -0.01028 -0.00503 0.01180 -0.00672 0.00010 37 2PX 0.03830 -0.00159 -0.00004 0.00028 -0.01358 38 2PY 0.01932 -0.00702 0.00554 -0.01087 0.00044 39 2PZ 0.05851 0.00056 -0.00112 -0.00005 0.00026 40 3S -0.00118 -0.00381 0.01117 -0.00814 0.00187 41 3PX 0.03523 -0.00109 -0.00074 0.00085 -0.00851 42 3PY 0.01039 -0.00168 0.00257 -0.00467 0.00160 43 3PZ 0.02965 0.00011 0.00073 0.00049 -0.00276 44 4XX 0.00011 0.00030 -0.00042 0.00033 -0.00008 45 4YY 0.00073 -0.00042 -0.00017 -0.00011 -0.00011 46 4ZZ 0.00049 0.00033 -0.00011 0.00032 0.00027 47 4XY 0.00276 0.00008 0.00011 -0.00027 0.00030 48 4XZ 0.00068 0.00001 -0.00015 -0.00006 0.00010 49 4YZ 0.00293 0.00011 0.00006 -0.00004 -0.00051 50 6 H 1S 0.00389 0.00091 0.00186 0.00082 0.00441 51 2S 0.00403 0.00158 -0.00141 0.00207 0.00466 52 7 C 1S 0.00895 -0.00016 -0.00102 0.00004 0.00036 53 2S -0.00690 0.00034 0.00209 -0.00017 -0.00082 54 2PX -0.00892 -0.00095 -0.00249 0.00180 -0.00704 55 2PY -0.00375 0.00029 0.00426 -0.00073 0.00033 56 2PZ -0.04335 -0.00111 0.00238 0.00265 -0.00783 57 3S 0.00604 0.00077 0.00178 0.00033 -0.00040 58 3PX -0.01416 -0.00136 -0.00127 0.00174 -0.00546 59 3PY -0.00182 0.00004 0.00120 0.00037 0.00068 60 3PZ -0.02252 -0.00031 -0.00035 0.00244 -0.00502 61 4XX 0.00045 0.00012 -0.00011 0.00001 0.00034 62 4YY 0.00001 -0.00018 -0.00005 -0.00023 0.00002 63 4ZZ 0.00089 0.00000 0.00017 0.00009 -0.00028 64 4XY 0.00110 0.00007 -0.00010 0.00001 -0.00017 65 4XZ 0.00323 -0.00005 -0.00011 0.00004 -0.00040 66 4YZ -0.00180 -0.00020 0.00035 -0.00029 -0.00014 67 8 H 1S 0.00200 -0.00044 -0.00130 -0.00064 0.00023 68 2S -0.00258 -0.00116 -0.00117 -0.00078 -0.00036 69 9 C 1S -0.00282 -0.00098 0.00075 -0.00098 -0.00015 70 2S 0.00389 0.00167 -0.00154 0.00151 0.00019 71 2PX 0.00189 -0.00169 0.00304 -0.00433 -0.00107 72 2PY -0.00908 0.00109 -0.00117 0.00113 0.00139 73 2PZ 0.01131 0.00327 -0.00264 0.00325 0.00069 74 3S -0.01204 0.00211 -0.00428 0.00294 -0.00065 75 3PX -0.00424 -0.00127 0.00170 -0.00205 -0.00010 76 3PY -0.00406 0.00098 0.00023 -0.00019 0.00123 77 3PZ 0.00469 0.00182 -0.00134 0.00089 0.00027 78 4XX -0.00118 -0.00005 -0.00020 0.00045 -0.00022 79 4YY 0.00103 0.00005 0.00035 -0.00027 0.00008 80 4ZZ -0.00062 -0.00008 -0.00006 -0.00024 0.00024 81 4XY -0.00004 -0.00004 -0.00010 -0.00004 -0.00007 82 4XZ 0.00109 0.00001 0.00022 -0.00019 -0.00017 83 4YZ 0.00100 0.00012 0.00005 0.00001 0.00005 84 10 C 1S -0.00123 -0.00038 -0.00018 0.00013 -0.00024 85 2S 0.00108 0.00064 0.00035 -0.00028 0.00063 86 2PX -0.01598 -0.00049 0.00026 -0.00024 0.00068 87 2PY 0.01681 -0.00010 0.00182 -0.00127 -0.00109 88 2PZ -0.00137 0.00080 -0.00075 0.00006 0.00085 89 3S 0.00191 0.00192 0.00215 -0.00218 0.00313 90 3PX -0.00912 -0.00037 0.00049 -0.00050 0.00052 91 3PY 0.01718 -0.00003 0.00219 -0.00157 -0.00088 92 3PZ -0.00086 0.00042 -0.00025 -0.00027 0.00014 93 4XX 0.00058 0.00006 0.00001 -0.00004 0.00036 94 4YY -0.00001 0.00000 -0.00009 0.00002 -0.00003 95 4ZZ -0.00135 -0.00008 0.00003 0.00008 -0.00036 96 4XY 0.00084 -0.00004 0.00007 -0.00015 -0.00005 97 4XZ 0.00025 0.00001 -0.00005 0.00000 0.00013 98 4YZ 0.00051 0.00007 -0.00002 0.00008 0.00005 99 11 H 1S -0.00800 -0.00105 0.00028 -0.00148 0.00073 100 2S -0.00484 -0.00112 0.00047 -0.00273 0.00154 101 12 H 1S -0.00855 0.00034 -0.00027 0.00003 0.00188 102 2S 0.00296 0.00026 -0.00052 0.00047 0.00177 103 13 H 1S -0.00440 -0.00018 0.00010 0.00058 -0.00104 104 2S -0.00481 -0.00044 -0.00012 0.00103 -0.00296 105 14 H 1S 0.00130 0.00027 -0.00011 0.00012 -0.00102 106 2S 0.00605 -0.00046 -0.00014 0.00121 -0.00241 107 15 C 1S -0.00205 -0.00038 -0.00006 -0.00010 0.00008 108 2S 0.00370 0.00033 -0.00015 0.00010 -0.00037 109 2PX 0.00208 0.00051 -0.00003 0.00044 -0.00010 110 2PY -0.00276 0.00012 0.00019 0.00025 -0.00010 111 2PZ 0.00437 0.00119 -0.00013 -0.00055 -0.00020 112 3S 0.00798 0.00015 -0.00003 0.00026 -0.00081 113 3PX -0.00745 0.00028 -0.00006 -0.00010 0.00066 114 3PY -0.00332 -0.00009 -0.00013 0.00031 -0.00045 115 3PZ -0.00137 0.00068 -0.00010 -0.00121 -0.00029 116 4XX -0.00179 0.00003 -0.00003 -0.00015 0.00008 117 4YY -0.00067 -0.00006 -0.00001 -0.00005 0.00001 118 4ZZ 0.00197 0.00000 0.00005 0.00020 -0.00005 119 4XY 0.00001 0.00009 0.00001 -0.00010 0.00011 120 4XZ -0.00073 -0.00001 -0.00002 -0.00004 0.00004 121 4YZ -0.00055 0.00006 -0.00003 -0.00014 0.00012 122 16 C 1S -0.00504 -0.00006 -0.00009 0.00010 0.00001 123 2S 0.00988 0.00021 0.00011 -0.00029 -0.00018 124 2PX 0.04933 -0.00010 -0.00019 0.00115 -0.00039 125 2PY -0.00029 0.00040 0.00065 -0.00164 0.00093 126 2PZ 0.04852 0.00031 -0.00022 0.00113 0.00042 127 3S 0.02590 0.00075 0.00167 -0.00073 -0.00095 128 3PX 0.03718 -0.00007 -0.00038 0.00053 -0.00035 129 3PY -0.01056 0.00014 0.00091 -0.00069 -0.00046 130 3PZ 0.03475 0.00036 0.00019 0.00076 -0.00053 131 4XX 0.00121 0.00002 0.00001 0.00007 0.00013 132 4YY 0.00057 0.00000 -0.00002 0.00000 -0.00010 133 4ZZ -0.00225 -0.00002 0.00001 -0.00008 0.00011 134 4XY 0.00015 -0.00009 -0.00010 0.00027 -0.00032 135 4XZ 0.00079 0.00003 0.00008 -0.00007 0.00032 136 4YZ 0.00063 -0.00009 -0.00011 0.00029 -0.00035 137 17 C 1S -0.00518 -0.00066 -0.00014 -0.00095 0.00079 138 2S 0.01227 0.00061 -0.00023 0.00085 -0.00130 139 2PX 0.01202 -0.00165 -0.00236 0.00518 -0.00519 140 2PY 0.00311 0.00002 -0.00063 0.00172 -0.00095 141 2PZ 0.01789 -0.00128 -0.00246 0.00541 -0.00557 142 3S 0.01347 -0.00039 -0.00240 0.00309 -0.00198 143 3PX 0.01604 -0.00034 -0.00145 0.00327 -0.00442 144 3PY 0.00734 0.00002 0.00041 0.00110 -0.00221 145 3PZ 0.01214 -0.00117 -0.00168 0.00336 -0.00330 146 4XX 0.00141 -0.00008 -0.00002 0.00039 -0.00020 147 4YY 0.00071 0.00003 0.00011 -0.00018 0.00003 148 4ZZ -0.00319 0.00001 -0.00006 -0.00014 0.00015 149 4XY -0.00274 -0.00002 0.00005 0.00003 -0.00004 150 4XZ -0.00185 -0.00020 -0.00009 0.00035 -0.00013 151 4YZ -0.00278 -0.00003 -0.00001 -0.00005 -0.00006 152 18 H 1S 0.00850 0.00064 -0.00002 0.00050 -0.00026 153 2S 0.00883 0.00021 0.00001 0.00171 0.00035 154 19 H 1S -0.00930 -0.00039 -0.00036 0.00072 -0.00146 155 2S -0.01865 -0.00061 -0.00045 0.00125 -0.00248 156 20 H 1S 0.00260 0.00069 0.00042 -0.00093 0.00115 157 2S -0.00043 0.00069 0.00074 -0.00247 0.00310 158 21 H 1S -0.00675 -0.00012 -0.00009 -0.00067 0.00028 159 2S -0.01854 0.00017 -0.00015 -0.00148 0.00111 160 22 O 1S -0.00270 -0.00013 0.00023 0.00055 -0.00003 161 2S 0.00772 0.00054 -0.00026 -0.00102 0.00016 162 2PX -0.01112 0.00269 -0.00052 -0.00373 0.00198 163 2PY -0.00942 -0.00040 -0.00072 -0.00118 0.00006 164 2PZ -0.04177 0.00202 -0.00105 -0.00490 0.00230 165 3S 0.00974 0.00096 -0.00009 -0.00206 -0.00025 166 3PX -0.01068 0.00203 -0.00013 -0.00316 0.00174 167 3PY -0.00949 -0.00038 -0.00055 -0.00072 0.00042 168 3PZ -0.03168 0.00158 -0.00049 -0.00412 0.00239 169 4XX -0.00011 -0.00003 -0.00010 0.00012 -0.00014 170 4YY 0.00097 0.00001 0.00006 0.00005 0.00002 171 4ZZ -0.00026 -0.00001 0.00004 -0.00003 0.00017 172 4XY 0.00028 -0.00013 0.00002 0.00013 -0.00006 173 4XZ -0.00109 -0.00007 -0.00004 0.00007 -0.00003 174 4YZ 0.00114 -0.00008 0.00008 0.00014 -0.00004 175 23 O 1S 0.00230 0.00013 0.00004 -0.00003 0.00032 176 2S -0.00609 -0.00050 -0.00016 0.00009 -0.00082 177 2PX -0.01634 0.00013 -0.00062 -0.00003 -0.00151 178 2PY -0.00195 0.00004 -0.00048 0.00048 -0.00011 179 2PZ -0.01230 -0.00022 -0.00039 -0.00145 -0.00079 180 3S -0.00581 -0.00068 -0.00061 -0.00024 -0.00105 181 3PX -0.01443 -0.00007 -0.00052 -0.00007 -0.00101 182 3PY 0.00113 0.00005 -0.00050 0.00032 -0.00031 183 3PZ -0.01584 -0.00019 -0.00024 -0.00109 -0.00054 184 4XX 0.00096 -0.00001 0.00000 0.00000 0.00000 185 4YY 0.00028 0.00000 0.00000 0.00004 -0.00007 186 4ZZ -0.00118 -0.00001 0.00003 0.00004 -0.00001 187 4XY -0.00049 0.00002 -0.00002 -0.00003 -0.00002 188 4XZ 0.00014 0.00001 0.00002 -0.00002 0.00011 189 4YZ 0.00003 -0.00001 -0.00004 0.00000 -0.00010 31 32 33 34 35 31 4XZ 0.00070 32 4YZ -0.00036 0.00133 33 4 H 1S -0.00807 0.01184 0.21711 34 2S -0.00591 0.01138 0.17544 0.16460 35 5 C 1S -0.00048 0.00018 0.01244 0.01478 2.05295 36 2S 0.00127 0.00045 -0.02532 -0.02491 -0.06159 37 2PX 0.00059 0.00002 0.00577 0.02259 -0.00049 38 2PY 0.00228 0.00157 -0.04280 -0.08389 0.00058 39 2PZ 0.00061 -0.01298 -0.02160 -0.04712 -0.00129 40 3S 0.00257 -0.00441 -0.06095 -0.06666 -0.16161 41 3PX 0.00081 -0.00244 -0.00056 0.00455 0.00325 42 3PY 0.00085 -0.00016 -0.02087 -0.03651 0.00170 43 3PZ 0.00068 -0.00293 0.00388 0.00401 -0.00709 44 4XX 0.00001 -0.00011 0.00091 0.00158 -0.01249 45 4YY -0.00015 -0.00006 0.00186 -0.00142 -0.01692 46 4ZZ -0.00006 0.00004 0.00082 0.00207 -0.01742 47 4XY -0.00010 -0.00051 -0.00441 -0.00466 -0.00128 48 4XZ 0.00002 0.00022 0.00000 -0.00043 0.00374 49 4YZ -0.00022 0.00087 0.00763 0.00811 0.00184 50 6 H 1S 0.00000 -0.00763 -0.02196 -0.02565 -0.06072 51 2S -0.00043 -0.00811 -0.02565 -0.03261 -0.01370 52 7 C 1S 0.00025 -0.00202 -0.00731 -0.01236 0.01799 53 2S -0.00047 0.00426 0.01725 0.02532 -0.03364 54 2PX 0.00157 -0.00517 -0.00229 -0.00663 0.01868 55 2PY -0.00064 0.00608 0.01458 0.03004 -0.03758 56 2PZ -0.00025 0.00550 0.03408 0.07006 -0.06771 57 3S -0.00106 0.00700 0.03849 0.04647 -0.01034 58 3PX 0.00189 -0.00258 -0.00274 -0.00110 0.00025 59 3PY -0.00029 0.00331 0.00555 0.01423 -0.01004 60 3PZ -0.00034 0.00233 0.02945 0.04529 -0.01403 61 4XX -0.00002 -0.00012 -0.00002 -0.00089 0.00248 62 4YY 0.00011 -0.00015 -0.00252 -0.00366 0.00155 63 4ZZ 0.00002 -0.00014 0.00058 0.00156 -0.00420 64 4XY -0.00005 -0.00021 0.00017 -0.00008 0.00156 65 4XZ 0.00006 -0.00012 0.00004 -0.00012 0.00213 66 4YZ 0.00005 0.00026 -0.00108 -0.00044 -0.00421 67 8 H 1S 0.00039 -0.00182 -0.00982 -0.01846 0.01176 68 2S 0.00097 -0.00228 -0.01990 -0.02674 0.01270 69 9 C 1S 0.00102 -0.00090 -0.00688 -0.00893 -0.00255 70 2S -0.00218 0.00192 0.01532 0.02093 0.00450 71 2PX 0.00557 -0.00336 -0.02585 -0.04973 -0.00593 72 2PY -0.00178 0.00224 0.01078 0.01657 -0.00383 73 2PZ -0.00450 0.00243 0.02148 0.04422 0.00447 74 3S -0.00315 0.00360 0.03827 0.04555 0.01238 75 3PX 0.00319 -0.00271 -0.02539 -0.03707 -0.00426 76 3PY -0.00096 0.00219 0.01218 0.01471 -0.00323 77 3PZ -0.00235 0.00141 0.01193 0.02299 0.00227 78 4XX 0.00019 0.00001 0.00078 0.00153 0.00011 79 4YY 0.00009 -0.00004 0.00002 -0.00021 -0.00015 80 4ZZ -0.00016 -0.00019 -0.00214 -0.00335 -0.00016 81 4XY 0.00014 -0.00004 -0.00057 -0.00143 0.00017 82 4XZ 0.00031 0.00009 0.00086 0.00014 -0.00032 83 4YZ -0.00016 0.00002 0.00057 0.00137 -0.00015 84 10 C 1S 0.00007 0.00013 -0.00066 0.00020 -0.00305 85 2S -0.00011 -0.00062 0.00088 -0.00143 0.00636 86 2PX -0.00010 0.00126 -0.00229 0.00432 -0.00777 87 2PY 0.00049 -0.00002 0.00122 0.00129 -0.00155 88 2PZ -0.00046 -0.00076 0.00113 -0.00463 0.01196 89 3S -0.00074 -0.00090 0.00360 -0.00099 0.00750 90 3PX -0.00013 0.00146 -0.00132 0.00278 -0.00543 91 3PY 0.00068 0.00001 -0.00027 -0.00076 -0.00353 92 3PZ -0.00024 -0.00076 0.00003 -0.00365 0.00712 93 4XX -0.00004 0.00012 -0.00007 -0.00046 0.00035 94 4YY 0.00000 -0.00009 -0.00009 -0.00041 0.00060 95 4ZZ 0.00002 0.00009 0.00074 0.00169 -0.00191 96 4XY 0.00017 -0.00022 -0.00095 -0.00211 0.00038 97 4XZ 0.00000 -0.00008 -0.00032 -0.00053 0.00061 98 4YZ -0.00012 0.00017 0.00056 0.00147 -0.00035 99 11 H 1S 0.00071 -0.00061 -0.00943 -0.02113 -0.00060 100 2S 0.00032 -0.00189 -0.02254 -0.03593 -0.00113 101 12 H 1S -0.00066 0.00074 -0.00043 0.00116 0.00181 102 2S -0.00072 0.00086 0.00038 0.00180 0.00194 103 13 H 1S -0.00002 0.00066 0.00329 0.00942 -0.00783 104 2S 0.00000 0.00108 0.00728 0.01688 -0.01119 105 14 H 1S 0.00165 -0.00018 0.00058 -0.00370 -0.00102 106 2S 0.00261 -0.00062 0.00186 -0.00150 -0.00141 107 15 C 1S -0.00019 0.00006 0.00109 -0.00020 -0.00072 108 2S 0.00028 -0.00022 -0.00249 -0.00066 0.00082 109 2PX 0.00026 -0.00010 -0.00172 -0.00001 0.00078 110 2PY 0.00022 -0.00022 -0.00091 -0.00045 0.00006 111 2PZ 0.00000 -0.00046 -0.00615 0.00085 0.00244 112 3S 0.00058 -0.00051 -0.00643 -0.00421 0.00366 113 3PX 0.00011 0.00032 0.00008 0.00029 0.00268 114 3PY 0.00012 0.00010 0.00238 0.00364 0.00043 115 3PZ -0.00011 -0.00055 -0.00787 -0.00395 0.00079 116 4XX 0.00000 0.00003 0.00009 -0.00015 -0.00053 117 4YY -0.00001 0.00001 -0.00008 -0.00012 -0.00012 118 4ZZ 0.00001 0.00000 0.00009 0.00024 0.00020 119 4XY 0.00000 0.00005 -0.00018 0.00011 0.00003 120 4XZ -0.00001 0.00002 0.00010 0.00016 -0.00029 121 4YZ -0.00002 0.00005 -0.00030 0.00036 0.00003 122 16 C 1S -0.00010 -0.00009 -0.00010 -0.00075 -0.00166 123 2S 0.00010 -0.00039 -0.00094 -0.00068 0.00180 124 2PX 0.00098 0.00013 0.00314 -0.00173 0.00484 125 2PY -0.00008 0.00005 -0.00186 -0.00232 -0.00044 126 2PZ 0.00096 0.00009 0.00130 -0.00221 0.00667 127 3S 0.00082 0.00124 0.00960 0.01498 0.00493 128 3PX 0.00030 -0.00114 -0.00077 -0.00663 0.00487 129 3PY 0.00034 0.00103 0.00453 0.00922 -0.00262 130 3PZ 0.00073 0.00091 0.00621 0.00598 0.00710 131 4XX -0.00005 0.00002 0.00000 0.00009 0.00003 132 4YY 0.00004 -0.00007 0.00002 -0.00015 -0.00020 133 4ZZ -0.00006 0.00007 -0.00006 -0.00026 -0.00108 134 4XY 0.00015 -0.00003 0.00050 0.00126 0.00006 135 4XZ -0.00004 0.00014 -0.00020 -0.00045 -0.00025 136 4YZ 0.00021 -0.00004 0.00051 0.00108 -0.00004 137 17 C 1S -0.00040 0.00017 -0.00038 -0.00041 -0.00108 138 2S 0.00101 -0.00015 0.00273 0.00290 0.00161 139 2PX 0.00317 -0.00097 0.00741 0.01786 0.00376 140 2PY 0.00036 0.00002 0.00176 0.00235 -0.00055 141 2PZ 0.00468 -0.00106 0.00678 0.01624 0.00435 142 3S 0.00130 -0.00222 -0.00432 -0.00757 0.00590 143 3PX 0.00201 0.00020 0.01344 0.02285 0.00210 144 3PY 0.00109 0.00055 0.00853 0.01387 -0.00130 145 3PZ 0.00287 -0.00174 -0.00302 0.00056 0.00272 146 4XX 0.00002 0.00005 0.00119 0.00110 0.00004 147 4YY -0.00003 -0.00002 -0.00013 -0.00007 -0.00011 148 4ZZ -0.00001 0.00002 -0.00057 -0.00047 -0.00034 149 4XY 0.00002 -0.00003 0.00009 0.00039 -0.00023 150 4XZ 0.00009 -0.00003 0.00030 0.00057 0.00011 151 4YZ 0.00006 -0.00005 -0.00024 0.00025 -0.00014 152 18 H 1S 0.00018 -0.00016 -0.00145 0.00244 0.00160 153 2S 0.00007 0.00057 0.00836 0.00938 0.00222 154 19 H 1S 0.00027 -0.00024 0.00152 0.00324 -0.00134 155 2S 0.00079 0.00035 0.00528 0.00970 -0.00289 156 20 H 1S -0.00101 0.00019 -0.00196 -0.00481 -0.00059 157 2S -0.00160 -0.00007 -0.01021 -0.01641 -0.00095 158 21 H 1S -0.00013 0.00012 0.00055 -0.00087 -0.00099 159 2S -0.00034 0.00039 -0.00008 -0.00137 -0.00075 160 22 O 1S 0.00001 -0.00002 0.00100 -0.00012 0.00034 161 2S 0.00007 -0.00012 -0.00348 -0.00177 0.00025 162 2PX 0.00001 0.00046 -0.00792 -0.00150 -0.00112 163 2PY -0.00039 -0.00013 -0.00321 0.00434 -0.00055 164 2PZ 0.00007 0.00004 -0.01465 0.00110 -0.00240 165 3S -0.00072 0.00075 0.00281 0.00882 -0.00485 166 3PX -0.00043 0.00077 -0.00388 0.00126 -0.00171 167 3PY -0.00019 -0.00010 -0.00347 0.00083 0.00121 168 3PZ -0.00029 0.00005 -0.01204 -0.00263 -0.00279 169 4XX 0.00015 -0.00005 -0.00013 0.00015 0.00056 170 4YY 0.00002 -0.00006 -0.00035 -0.00091 0.00027 171 4ZZ -0.00011 0.00002 -0.00020 -0.00062 0.00046 172 4XY -0.00002 -0.00005 0.00006 -0.00020 0.00007 173 4XZ 0.00006 0.00001 0.00037 0.00043 0.00002 174 4YZ -0.00004 0.00002 0.00071 -0.00005 0.00015 175 23 O 1S 0.00006 0.00017 -0.00029 -0.00071 -0.00040 176 2S -0.00002 -0.00023 0.00087 0.00249 0.00128 177 2PX -0.00016 -0.00106 0.00076 -0.00150 0.00145 178 2PY 0.00004 0.00002 -0.00021 0.00290 0.00064 179 2PZ -0.00029 -0.00063 0.00065 -0.00918 -0.00076 180 3S -0.00055 -0.00136 -0.00106 -0.00194 -0.00103 181 3PX -0.00023 -0.00104 -0.00077 -0.00369 0.00039 182 3PY -0.00013 -0.00028 -0.00022 0.00168 0.00000 183 3PZ -0.00033 -0.00033 0.00131 -0.00507 -0.00082 184 4XX 0.00004 0.00002 -0.00002 -0.00014 0.00012 185 4YY 0.00005 0.00002 0.00003 0.00026 -0.00014 186 4ZZ 0.00003 0.00005 -0.00007 0.00029 -0.00027 187 4XY 0.00000 -0.00006 -0.00013 -0.00023 0.00006 188 4XZ 0.00000 0.00004 -0.00003 -0.00029 -0.00015 189 4YZ 0.00003 -0.00002 0.00011 -0.00011 0.00001 36 37 38 39 40 36 2S 0.32502 37 2PX 0.00181 0.36339 38 2PY 0.00024 -0.00151 0.41334 39 2PZ -0.00659 -0.02987 -0.00094 0.39763 40 3S 0.24438 -0.00225 0.01208 0.04595 0.24262 41 3PX -0.00817 0.22326 -0.00819 0.04473 0.00219 42 3PY -0.01286 -0.02256 0.13591 0.00025 0.00677 43 3PZ 0.02650 0.04743 -0.01025 0.12398 0.02021 44 4XX -0.01250 0.00082 -0.00324 0.00346 -0.00820 45 4YY -0.00306 0.00074 0.01254 0.00404 -0.00263 46 4ZZ -0.00227 -0.00578 -0.01285 -0.00212 -0.00057 47 4XY 0.00234 -0.00055 -0.00144 0.00883 0.00482 48 4XZ -0.00798 -0.00169 0.00794 -0.00536 -0.00661 49 4YZ -0.00294 0.00999 0.00055 -0.01344 -0.00580 50 6 H 1S 0.11399 -0.11468 -0.13280 0.19837 0.11577 51 2S 0.02633 -0.10653 -0.11781 0.18446 0.05405 52 7 C 1S -0.03645 -0.01666 0.03640 0.07117 0.01277 53 2S 0.06377 0.03508 -0.07683 -0.14284 0.01321 54 2PX -0.04192 0.13624 0.02538 0.13706 -0.01369 55 2PY 0.07469 0.00576 -0.04817 -0.14640 0.08600 56 2PZ 0.14079 0.17349 -0.15366 -0.16939 0.06541 57 3S 0.03863 0.01037 -0.05251 -0.16315 -0.02934 58 3PX -0.00332 0.10263 0.00916 0.06067 -0.00062 59 3PY 0.02693 -0.01651 -0.00375 -0.06380 0.01339 60 3PZ 0.03783 0.09180 -0.06931 -0.04826 0.00583 61 4XX -0.00537 -0.00891 0.00235 0.00596 -0.00138 62 4YY -0.00327 -0.00029 0.01207 0.00177 -0.00533 63 4ZZ 0.00722 0.00639 -0.00851 0.00443 0.00809 64 4XY -0.00308 0.00407 -0.00039 0.00527 -0.00240 65 4XZ -0.00392 0.01035 0.00294 0.00377 -0.00251 66 4YZ 0.00840 0.00519 0.00338 -0.00905 0.00507 67 8 H 1S -0.02412 -0.00319 0.03566 0.02587 -0.05311 68 2S -0.02431 0.00516 0.07156 0.04318 -0.04920 69 9 C 1S 0.00488 0.00700 0.00338 -0.00234 0.01248 70 2S -0.00821 -0.01810 -0.00651 0.00174 -0.02236 71 2PX 0.00885 0.02340 0.01768 0.00416 0.06963 72 2PY 0.00886 -0.00963 -0.01108 -0.02805 0.01788 73 2PZ -0.00850 -0.02133 -0.01545 -0.00446 -0.03533 74 3S -0.02380 -0.03192 -0.02460 0.01170 -0.05644 75 3PX 0.00666 0.00830 0.02101 0.00363 0.03815 76 3PY 0.00794 -0.02328 -0.00673 -0.02893 0.01495 77 3PZ -0.00422 -0.00673 -0.00989 -0.00121 -0.01629 78 4XX -0.00014 0.00125 -0.00142 0.00014 -0.00087 79 4YY 0.00032 -0.00210 0.00189 -0.00001 0.00088 80 4ZZ 0.00008 0.00036 -0.00085 -0.00041 0.00216 81 4XY -0.00068 0.00066 -0.00031 0.00102 0.00154 82 4XZ 0.00060 0.00104 0.00122 0.00071 0.00247 83 4YZ 0.00067 0.00010 -0.00100 -0.00102 0.00070 84 10 C 1S 0.00575 0.00984 -0.00204 -0.00884 0.00498 85 2S -0.01554 -0.02419 0.00660 0.02326 -0.01000 86 2PX 0.02085 -0.00551 -0.00339 -0.04206 -0.01022 87 2PY 0.00402 0.00749 0.00339 -0.00451 -0.01176 88 2PZ -0.03063 -0.02623 0.01197 0.03201 -0.03450 89 3S -0.01400 -0.07516 -0.00797 0.02501 0.01482 90 3PX 0.01340 -0.00471 0.01098 -0.04155 -0.00860 91 3PY 0.00823 0.02125 0.00360 -0.01211 0.00718 92 3PZ -0.01495 -0.00468 0.00310 0.02261 -0.00787 93 4XX -0.00105 -0.00702 0.00037 -0.00253 -0.00105 94 4YY -0.00149 -0.00106 0.00165 0.00324 -0.00246 95 4ZZ 0.00375 0.00889 -0.00371 -0.00403 0.00364 96 4XY -0.00100 0.00092 0.00163 0.00299 0.00146 97 4XZ -0.00129 -0.00323 0.00165 0.00343 -0.00119 98 4YZ 0.00111 -0.00105 -0.00042 -0.00226 0.00088 99 11 H 1S 0.00042 -0.00060 0.00279 -0.00086 0.01454 100 2S 0.00020 0.00568 0.00476 0.00528 0.02243 101 12 H 1S -0.00306 -0.03516 0.00230 -0.01179 -0.01730 102 2S -0.00333 -0.02809 -0.00223 -0.00876 -0.01791 103 13 H 1S 0.01868 0.02626 -0.01468 -0.01848 0.02426 104 2S 0.02695 0.07035 -0.02197 -0.02826 0.02858 105 14 H 1S 0.00114 0.00865 -0.00113 0.00058 0.02436 106 2S 0.00203 0.03322 -0.00638 0.01035 0.02284 107 15 C 1S 0.00109 -0.00528 0.00079 -0.00101 0.00277 108 2S -0.00268 0.01526 -0.00269 0.00301 0.00069 109 2PX -0.00178 0.00745 -0.00258 -0.00085 0.00110 110 2PY -0.00006 0.00211 0.00005 0.00269 -0.00606 111 2PZ -0.00481 0.01833 0.00051 0.00020 -0.01424 112 3S -0.00335 0.02863 0.00113 0.00505 0.00048 113 3PX -0.00128 -0.01958 0.00338 -0.00694 0.00186 114 3PY -0.00053 0.00581 -0.00006 -0.00039 -0.00593 115 3PZ -0.00293 0.02266 0.00257 0.00026 0.00157 116 4XX 0.00014 -0.00227 0.00049 -0.00053 0.00201 117 4YY 0.00013 -0.00077 0.00021 -0.00049 0.00062 118 4ZZ 0.00017 0.00155 -0.00044 0.00020 -0.00253 119 4XY 0.00031 -0.00151 0.00008 -0.00085 -0.00127 120 4XZ 0.00019 -0.00151 0.00022 -0.00060 0.00016 121 4YZ 0.00053 -0.00179 -0.00002 -0.00096 -0.00150 122 16 C 1S 0.00116 -0.00416 0.00083 -0.00392 0.00367 123 2S -0.00601 0.01242 0.00014 0.01720 -0.00313 124 2PX -0.01380 0.01313 -0.00387 0.02141 0.01193 125 2PY 0.00088 -0.00840 0.00409 -0.00208 -0.00998 126 2PZ -0.02032 -0.00037 0.00083 0.02029 -0.00183 127 3S 0.00654 0.02665 -0.01260 -0.00773 0.00825 128 3PX -0.01779 0.01826 -0.00412 0.04003 0.00967 129 3PY 0.01393 0.00437 -0.00271 -0.02383 0.00630 130 3PZ -0.00704 0.01504 -0.00149 0.00365 0.00082 131 4XX -0.00027 -0.00261 0.00023 0.00025 -0.00236 132 4YY -0.00036 0.00225 0.00039 0.00211 -0.00038 133 4ZZ 0.00087 -0.00294 -0.00001 -0.00330 0.00304 134 4XY 0.00018 0.00513 -0.00105 0.00184 -0.00173 135 4XZ 0.00052 -0.00626 0.00017 -0.00395 -0.00070 136 4YZ 0.00038 0.00560 -0.00101 0.00269 -0.00044 137 17 C 1S 0.00300 -0.01071 0.00246 -0.00777 -0.00068 138 2S -0.00286 0.02644 -0.00472 0.01445 -0.00073 139 2PX -0.00775 0.07705 -0.01632 0.04683 -0.02259 140 2PY 0.00090 0.00722 -0.00548 -0.00144 0.01516 141 2PZ -0.00756 0.08483 -0.01600 0.04881 -0.02330 142 3S -0.02381 0.03584 -0.00772 0.05509 -0.02226 143 3PX -0.00064 0.07318 -0.02078 0.03159 -0.01466 144 3PY 0.00890 0.03410 -0.00979 -0.00179 0.00899 145 3PZ -0.00976 0.05441 -0.00599 0.04589 -0.01214 146 4XX 0.00004 0.00224 -0.00072 0.00086 -0.00077 147 4YY 0.00012 0.00038 0.00063 0.00070 0.00033 148 4ZZ 0.00064 -0.00370 0.00032 -0.00267 0.00090 149 4XY 0.00065 -0.00020 0.00009 -0.00080 -0.00060 150 4XZ 0.00006 -0.00009 -0.00045 -0.00056 -0.00226 151 4YZ 0.00084 0.00035 -0.00013 -0.00087 -0.00037 152 18 H 1S -0.00230 0.01192 -0.00234 0.00199 -0.01361 153 2S -0.00036 -0.02027 -0.00634 0.00003 -0.02222 154 19 H 1S 0.00450 0.02320 -0.00431 0.00548 0.00826 155 2S 0.01155 0.03415 -0.00319 -0.00535 0.00975 156 20 H 1S -0.00037 -0.01574 0.00209 -0.00770 0.01333 157 2S -0.00234 -0.04509 0.01332 -0.01192 0.01740 158 21 H 1S 0.00045 -0.00892 0.00193 -0.00134 0.00665 159 2S 0.00025 -0.03012 0.00612 -0.01031 0.01055 160 22 O 1S -0.00021 -0.00091 0.00027 -0.00033 -0.00424 161 2S -0.00066 0.00068 0.00111 0.00168 0.01274 162 2PX 0.00232 -0.02196 0.00000 -0.01266 0.00870 163 2PY 0.00149 -0.00690 0.00366 -0.00151 -0.00448 164 2PZ 0.00416 -0.03224 0.00287 -0.01571 -0.00473 165 3S 0.00595 0.01291 -0.00738 -0.00361 0.01456 166 3PX 0.00401 -0.02120 -0.00010 -0.01616 0.00547 167 3PY -0.00028 -0.01450 0.00541 -0.00369 -0.00485 168 3PZ 0.00376 -0.03609 0.00411 -0.01663 0.00074 169 4XX -0.00029 0.00166 0.00010 0.00124 -0.00024 170 4YY -0.00029 0.00077 0.00043 0.00086 0.00045 171 4ZZ -0.00017 -0.00328 0.00100 -0.00150 -0.00025 172 4XY -0.00010 0.00054 0.00006 0.00052 0.00012 173 4XZ 0.00004 -0.00066 0.00004 -0.00027 -0.00068 174 4YZ 0.00002 0.00030 -0.00002 0.00001 0.00011 175 23 O 1S 0.00200 -0.00489 -0.00056 -0.00287 0.00489 176 2S -0.00313 0.01313 0.00158 0.00447 -0.01363 177 2PX -0.01407 0.02667 0.00201 0.01632 0.02694 178 2PY 0.00136 0.00380 -0.00520 0.00397 0.00627 179 2PZ -0.01552 0.01283 0.00611 0.00090 0.05885 180 3S -0.01030 0.02308 0.00009 0.02534 -0.01446 181 3PX -0.01018 0.01761 0.00162 0.01471 0.02285 182 3PY -0.00125 0.01021 -0.00464 0.01008 0.00360 183 3PZ -0.00899 0.00596 0.00456 -0.00415 0.03954 184 4XX -0.00036 -0.00019 0.00038 0.00001 0.00096 185 4YY 0.00039 0.00185 -0.00006 0.00012 0.00036 186 4ZZ 0.00128 -0.00068 -0.00004 -0.00170 -0.00041 187 4XY -0.00070 0.00058 0.00022 0.00102 0.00093 188 4XZ 0.00023 -0.00269 0.00004 -0.00095 0.00099 189 4YZ -0.00071 0.00168 0.00013 0.00027 0.00221 41 42 43 44 45 41 3PX 0.15160 42 3PY -0.01690 0.05597 43 3PZ 0.04903 -0.01028 0.06051 44 4XX 0.00108 -0.00054 0.00025 0.00073 45 4YY 0.00106 0.00293 0.00081 0.00010 0.00109 46 4ZZ -0.00318 -0.00273 -0.00107 0.00023 -0.00051 47 4XY 0.00137 0.00037 0.00252 -0.00014 -0.00010 48 4XZ -0.00143 0.00264 -0.00247 0.00008 0.00031 49 4YZ 0.00390 -0.00027 -0.00193 -0.00002 0.00004 50 6 H 1S -0.04012 -0.03898 0.05656 -0.00180 -0.00369 51 2S -0.03439 -0.02733 0.04067 0.00105 -0.00319 52 7 C 1S 0.00591 0.00757 0.00345 0.00163 0.00121 53 2S -0.00207 -0.01632 -0.02951 -0.00326 -0.00325 54 2PX 0.09325 0.00713 0.04967 0.00644 0.00102 55 2PY -0.01789 0.00803 -0.04736 -0.00212 -0.01298 56 2PZ 0.07454 -0.08461 -0.01066 -0.00394 -0.00341 57 3S -0.01835 -0.00735 -0.02740 -0.00337 -0.00263 58 3PX 0.06812 -0.00811 0.03051 0.00278 0.00163 59 3PY -0.01908 0.00369 -0.01548 -0.00138 -0.00408 60 3PZ 0.04184 -0.04058 0.00379 0.00018 -0.00087 61 4XX -0.00479 0.00224 -0.00014 0.00028 -0.00018 62 4YY -0.00010 0.00298 0.00080 -0.00007 0.00092 63 4ZZ 0.00511 -0.00382 0.00264 -0.00011 -0.00041 64 4XY 0.00298 0.00025 0.00203 0.00022 0.00008 65 4XZ 0.00777 0.00015 0.00296 0.00008 0.00025 66 4YZ 0.00133 -0.00007 -0.00156 -0.00039 0.00012 67 8 H 1S 0.00106 0.00118 0.01395 -0.00060 0.00793 68 2S 0.00730 0.00799 0.01956 -0.00026 0.00859 69 9 C 1S 0.00587 0.00317 -0.00123 -0.00038 -0.00018 70 2S -0.01417 -0.00523 0.00108 0.00064 0.00035 71 2PX 0.03362 0.01420 -0.01596 -0.00049 0.00026 72 2PY -0.01178 -0.00790 -0.01684 0.00010 -0.00182 73 2PZ -0.01573 -0.02164 -0.00136 0.00080 -0.00075 74 3S -0.02648 -0.02062 0.00193 0.00192 0.00215 75 3PX 0.01492 0.01105 -0.00910 -0.00037 0.00049 76 3PY -0.02085 0.00083 -0.01718 0.00003 -0.00219 77 3PZ -0.00659 -0.01149 -0.00085 0.00042 -0.00025 78 4XX 0.00170 -0.00214 0.00058 0.00006 0.00001 79 4YY -0.00174 0.00177 -0.00001 0.00000 -0.00009 80 4ZZ -0.00007 0.00069 -0.00135 -0.00008 0.00003 81 4XY 0.00141 0.00023 -0.00084 0.00004 -0.00007 82 4XZ 0.00137 0.00079 0.00025 0.00001 -0.00005 83 4YZ 0.00015 -0.00128 -0.00051 -0.00007 0.00002 84 10 C 1S 0.00819 -0.00493 -0.00282 -0.00098 0.00075 85 2S -0.01796 0.00984 0.00390 0.00167 -0.00154 86 2PX -0.01467 -0.01903 0.00186 -0.00169 0.00304 87 2PY 0.00637 0.00541 0.00910 -0.00109 0.00117 88 2PZ -0.02452 0.03374 0.01132 0.00327 -0.00264 89 3S -0.05348 0.01984 -0.01202 0.00211 -0.00428 90 3PX -0.01249 -0.00466 -0.00426 -0.00127 0.00170 91 3PY 0.01460 0.00666 0.00407 -0.00098 -0.00023 92 3PZ -0.00631 0.01510 0.00470 0.00182 -0.00134 93 4XX -0.00469 0.00163 -0.00118 -0.00005 -0.00020 94 4YY -0.00025 0.00014 0.00103 0.00005 0.00035 95 4ZZ 0.00503 -0.00307 -0.00061 -0.00008 -0.00006 96 4XY 0.00170 0.00118 0.00004 0.00004 0.00010 97 4XZ -0.00145 -0.00019 0.00109 0.00001 0.00022 98 4YZ -0.00046 -0.00139 -0.00100 -0.00012 -0.00005 99 11 H 1S -0.00266 0.01180 -0.00440 -0.00018 0.00010 100 2S 0.00202 0.01607 -0.00483 -0.00044 -0.00012 101 12 H 1S -0.03148 0.00174 0.00129 0.00027 -0.00011 102 2S -0.02120 -0.00005 0.00603 -0.00046 -0.00014 103 13 H 1S 0.01829 -0.02400 -0.00801 -0.00105 0.00028 104 2S 0.04464 -0.03127 -0.00485 -0.00112 0.00047 105 14 H 1S 0.01614 -0.00459 -0.00855 0.00035 -0.00027 106 2S 0.03609 -0.00885 0.00293 0.00026 -0.00052 107 15 C 1S -0.00433 -0.00069 -0.00204 -0.00038 -0.00006 108 2S 0.01184 -0.00023 0.00371 0.00033 -0.00015 109 2PX 0.00796 -0.00117 0.00208 0.00051 -0.00003 110 2PY -0.00036 -0.00191 0.00276 -0.00012 -0.00019 111 2PZ 0.01195 0.00311 0.00435 0.00119 -0.00013 112 3S 0.02299 -0.00015 0.00798 0.00015 -0.00003 113 3PX -0.01384 0.00185 -0.00744 0.00028 -0.00006 114 3PY 0.00267 -0.00149 0.00332 0.00009 0.00013 115 3PZ 0.01128 0.00231 -0.00137 0.00068 -0.00010 116 4XX -0.00222 0.00028 -0.00179 0.00003 -0.00003 117 4YY -0.00089 0.00002 -0.00067 -0.00006 -0.00001 118 4ZZ 0.00197 -0.00022 0.00197 0.00000 0.00005 119 4XY -0.00106 -0.00020 -0.00001 -0.00009 -0.00001 120 4XZ -0.00128 0.00017 -0.00073 -0.00001 -0.00002 121 4YZ -0.00111 -0.00004 0.00054 -0.00006 0.00003 122 16 C 1S -0.00602 0.00447 -0.00516 -0.00066 -0.00014 123 2S 0.01416 -0.00324 0.01225 0.00061 -0.00023 124 2PX 0.02799 0.00274 0.01200 -0.00165 -0.00236 125 2PY -0.01608 0.00837 -0.00316 -0.00002 0.00063 126 2PZ 0.01596 0.01338 0.01785 -0.00129 -0.00246 127 3S 0.02424 -0.00303 0.01343 -0.00039 -0.00240 128 3PX 0.02836 0.00390 0.01602 -0.00034 -0.00145 129 3PY -0.00537 -0.00100 -0.00733 -0.00002 -0.00041 130 3PZ 0.01968 0.00404 0.01212 -0.00117 -0.00168 131 4XX -0.00087 0.00058 0.00140 -0.00008 -0.00002 132 4YY 0.00145 -0.00027 0.00071 0.00003 0.00011 133 4ZZ -0.00288 0.00024 -0.00318 0.00001 -0.00006 134 4XY 0.00372 -0.00115 0.00274 0.00002 -0.00005 135 4XZ -0.00417 0.00096 -0.00185 -0.00020 -0.00009 136 4YZ 0.00506 -0.00192 0.00278 0.00003 0.00001 137 17 C 1S -0.00773 -0.00063 -0.00504 -0.00006 -0.00009 138 2S 0.01823 -0.00174 0.00988 0.00021 0.00011 139 2PX 0.06756 -0.02086 0.04930 -0.00010 -0.00019 140 2PY 0.01241 -0.00247 0.00030 -0.00040 -0.00065 141 2PZ 0.07813 -0.02591 0.04847 0.00031 -0.00022 142 3S 0.03458 -0.00908 0.02590 0.00075 0.00167 143 3PX 0.05817 -0.01996 0.03716 -0.00007 -0.00038 144 3PY 0.02673 -0.00698 0.01056 -0.00014 -0.00091 145 3PZ 0.05308 -0.01333 0.03471 0.00036 0.00019 146 4XX 0.00221 -0.00093 0.00121 0.00002 0.00001 147 4YY 0.00014 0.00067 0.00057 0.00000 -0.00002 148 4ZZ -0.00317 0.00010 -0.00225 -0.00002 0.00001 149 4XY -0.00114 -0.00032 -0.00014 0.00009 0.00010 150 4XZ 0.00002 -0.00093 0.00079 0.00003 0.00008 151 4YZ -0.00041 -0.00087 -0.00062 0.00009 0.00011 152 18 H 1S 0.01159 0.00063 0.00848 0.00064 -0.00002 153 2S -0.00691 -0.00108 0.00879 0.00021 0.00001 154 19 H 1S 0.01880 -0.01310 0.00262 0.00069 0.00042 155 2S 0.02114 -0.01616 -0.00040 0.00070 0.00074 156 20 H 1S -0.01326 0.00865 -0.00929 -0.00039 -0.00036 157 2S -0.03324 0.01743 -0.01865 -0.00061 -0.00045 158 21 H 1S -0.00961 0.00132 -0.00673 -0.00012 -0.00009 159 2S -0.02844 0.00406 -0.01851 0.00017 -0.00015 160 22 O 1S -0.00108 -0.00031 0.00230 0.00013 0.00004 161 2S 0.00207 0.00219 -0.00609 -0.00050 -0.00016 162 2PX -0.01948 0.00155 -0.01630 0.00013 -0.00062 163 2PY -0.00549 0.00350 0.00193 -0.00004 0.00048 164 2PZ -0.03474 -0.00099 -0.01226 -0.00022 -0.00039 165 3S 0.00491 -0.00038 -0.00581 -0.00068 -0.00061 166 3PX -0.02063 0.00184 -0.01439 -0.00007 -0.00052 167 3PY -0.01012 0.00349 -0.00114 -0.00005 0.00050 168 3PZ -0.03507 0.00227 -0.01580 -0.00020 -0.00024 169 4XX 0.00165 -0.00051 0.00096 -0.00001 0.00000 170 4YY 0.00083 0.00010 0.00028 0.00000 0.00000 171 4ZZ -0.00234 0.00086 -0.00118 -0.00001 0.00003 172 4XY 0.00066 0.00007 0.00049 -0.00002 0.00002 173 4XZ -0.00037 -0.00040 0.00014 0.00001 0.00002 174 4YZ 0.00029 0.00014 -0.00003 0.00001 0.00004 175 23 O 1S -0.00064 -0.00020 -0.00270 -0.00013 0.00023 176 2S 0.00344 -0.00080 0.00771 0.00054 -0.00026 177 2PX 0.01020 0.00304 -0.01110 0.00269 -0.00052 178 2PY 0.01011 -0.00193 0.00945 0.00040 0.00072 179 2PZ -0.00542 0.01074 -0.04170 0.00202 -0.00105 180 3S 0.00855 -0.00022 0.00973 0.00095 -0.00009 181 3PX 0.00577 0.00220 -0.01066 0.00203 -0.00013 182 3PY 0.01272 -0.00190 0.00951 0.00038 0.00055 183 3PZ -0.00878 0.00651 -0.03163 0.00158 -0.00049 184 4XX 0.00025 0.00032 -0.00011 -0.00003 -0.00010 185 4YY 0.00165 -0.00017 0.00097 0.00001 0.00006 186 4ZZ -0.00065 -0.00041 -0.00026 -0.00001 0.00004 187 4XY 0.00017 0.00034 -0.00028 0.00013 -0.00002 188 4XZ -0.00182 0.00047 -0.00109 -0.00007 -0.00004 189 4YZ 0.00089 0.00028 -0.00113 0.00008 -0.00008 46 47 48 49 50 46 4ZZ 0.00107 47 4XY 0.00022 0.00080 48 4XZ -0.00016 -0.00004 0.00070 49 4YZ -0.00009 -0.00037 0.00036 0.00133 50 6 H 1S 0.00494 0.00646 -0.00807 -0.01184 0.21712 51 2S 0.00544 0.00614 -0.00591 -0.01139 0.17545 52 7 C 1S -0.00344 0.00174 0.00189 -0.00475 0.01297 53 2S 0.00626 -0.00344 -0.00380 0.00878 -0.02822 54 2PX -0.00537 -0.00468 -0.00862 -0.00518 0.01430 55 2PY 0.00852 0.00069 -0.00418 -0.00230 -0.00409 56 2PZ -0.00384 -0.00554 -0.00361 0.00841 -0.04329 57 3S 0.00717 -0.00320 -0.00088 0.01072 -0.05143 58 3PX -0.00464 -0.00401 -0.00450 -0.00186 -0.00238 59 3PY 0.00327 0.00028 -0.00020 -0.00055 -0.00750 60 3PZ -0.00351 -0.00417 -0.00251 0.00324 -0.02122 61 4XX 0.00016 0.00023 0.00015 -0.00055 0.00322 62 4YY -0.00064 -0.00014 0.00047 0.00035 -0.00541 63 4ZZ 0.00009 0.00024 -0.00039 -0.00029 0.00599 64 4XY -0.00007 0.00000 -0.00021 0.00002 0.00051 65 4XZ -0.00026 0.00021 0.00031 0.00030 -0.00386 66 4YZ -0.00036 -0.00020 0.00003 0.00041 -0.00431 67 8 H 1S -0.00349 -0.00137 0.00270 0.00524 -0.02239 68 2S -0.00615 -0.00141 0.00334 0.00307 -0.02783 69 9 C 1S 0.00013 0.00024 0.00007 -0.00013 -0.00066 70 2S -0.00028 -0.00063 -0.00011 0.00062 0.00088 71 2PX -0.00024 -0.00068 -0.00010 -0.00126 -0.00228 72 2PY 0.00127 -0.00109 -0.00049 -0.00002 -0.00122 73 2PZ 0.00007 -0.00084 -0.00046 0.00076 0.00113 74 3S -0.00218 -0.00313 -0.00074 0.00090 0.00359 75 3PX -0.00051 -0.00052 -0.00013 -0.00146 -0.00133 76 3PY 0.00157 -0.00088 -0.00068 0.00000 0.00027 77 3PZ -0.00027 -0.00013 -0.00023 0.00076 0.00004 78 4XX -0.00004 -0.00036 -0.00004 -0.00012 -0.00007 79 4YY 0.00002 0.00003 0.00000 0.00009 -0.00009 80 4ZZ 0.00008 0.00036 0.00002 -0.00009 0.00074 81 4XY 0.00015 -0.00005 -0.00017 -0.00022 0.00095 82 4XZ 0.00000 -0.00013 0.00000 0.00008 -0.00032 83 4YZ -0.00008 0.00005 0.00012 0.00017 -0.00056 84 10 C 1S -0.00098 0.00015 0.00102 0.00091 -0.00688 85 2S 0.00150 -0.00019 -0.00218 -0.00193 0.01533 86 2PX -0.00433 0.00107 0.00557 0.00337 -0.02585 87 2PY -0.00113 0.00139 0.00178 0.00224 -0.01080 88 2PZ 0.00325 -0.00069 -0.00449 -0.00243 0.02147 89 3S 0.00294 0.00065 -0.00315 -0.00360 0.03826 90 3PX -0.00205 0.00010 0.00319 0.00271 -0.02539 91 3PY 0.00019 0.00123 0.00096 0.00219 -0.01219 92 3PZ 0.00089 -0.00027 -0.00235 -0.00141 0.01191 93 4XX 0.00045 0.00022 0.00019 -0.00001 0.00078 94 4YY -0.00027 -0.00008 0.00009 0.00004 0.00002 95 4ZZ -0.00024 -0.00024 -0.00016 0.00019 -0.00214 96 4XY 0.00004 -0.00007 -0.00014 -0.00004 0.00057 97 4XZ -0.00019 0.00017 0.00031 -0.00009 0.00086 98 4YZ -0.00001 0.00005 0.00016 0.00002 -0.00056 99 11 H 1S 0.00058 0.00104 -0.00002 -0.00066 0.00329 100 2S 0.00103 0.00296 0.00001 -0.00108 0.00729 101 12 H 1S 0.00012 0.00102 0.00165 0.00018 0.00058 102 2S 0.00121 0.00241 0.00262 0.00062 0.00187 103 13 H 1S -0.00148 -0.00073 0.00072 0.00061 -0.00943 104 2S -0.00273 -0.00153 0.00032 0.00189 -0.02253 105 14 H 1S 0.00003 -0.00188 -0.00066 -0.00074 -0.00043 106 2S 0.00047 -0.00176 -0.00072 -0.00086 0.00040 107 15 C 1S -0.00010 -0.00008 -0.00019 -0.00006 0.00109 108 2S 0.00010 0.00037 0.00028 0.00022 -0.00249 109 2PX 0.00044 0.00010 0.00026 0.00010 -0.00172 110 2PY -0.00025 -0.00010 -0.00022 -0.00022 0.00091 111 2PZ -0.00055 0.00020 0.00000 0.00046 -0.00615 112 3S 0.00026 0.00081 0.00058 0.00051 -0.00644 113 3PX -0.00010 -0.00066 0.00011 -0.00032 0.00008 114 3PY -0.00030 -0.00045 -0.00012 0.00010 -0.00237 115 3PZ -0.00122 0.00029 -0.00011 0.00055 -0.00788 116 4XX -0.00015 -0.00008 0.00000 -0.00003 0.00009 117 4YY -0.00005 -0.00001 -0.00001 -0.00001 -0.00008 118 4ZZ 0.00020 0.00005 0.00001 0.00000 0.00009 119 4XY 0.00010 0.00011 0.00000 0.00005 0.00018 120 4XZ -0.00004 -0.00004 -0.00001 -0.00002 0.00010 121 4YZ 0.00014 0.00012 0.00002 0.00005 0.00030 122 16 C 1S -0.00095 -0.00079 -0.00040 -0.00017 -0.00038 123 2S 0.00085 0.00130 0.00101 0.00015 0.00272 124 2PX 0.00518 0.00519 0.00317 0.00097 0.00742 125 2PY -0.00172 -0.00095 -0.00036 0.00002 -0.00176 126 2PZ 0.00541 0.00557 0.00468 0.00106 0.00679 127 3S 0.00309 0.00198 0.00130 0.00222 -0.00433 128 3PX 0.00328 0.00443 0.00201 -0.00020 0.01344 129 3PY -0.00110 -0.00221 -0.00109 0.00055 -0.00854 130 3PZ 0.00336 0.00330 0.00287 0.00174 -0.00301 131 4XX 0.00039 0.00020 0.00002 -0.00005 0.00119 132 4YY -0.00018 -0.00003 -0.00003 0.00002 -0.00013 133 4ZZ -0.00014 -0.00015 -0.00001 -0.00002 -0.00057 134 4XY -0.00003 -0.00004 -0.00002 -0.00003 -0.00009 135 4XZ 0.00035 0.00013 0.00009 0.00003 0.00030 136 4YZ 0.00005 -0.00006 -0.00006 -0.00005 0.00024 137 17 C 1S 0.00010 -0.00001 -0.00010 0.00009 -0.00010 138 2S -0.00029 0.00018 0.00010 0.00039 -0.00094 139 2PX 0.00115 0.00039 0.00098 -0.00013 0.00314 140 2PY 0.00164 0.00093 0.00008 0.00005 0.00186 141 2PZ 0.00114 -0.00042 0.00096 -0.00009 0.00129 142 3S -0.00072 0.00095 0.00082 -0.00123 0.00962 143 3PX 0.00053 0.00035 0.00030 0.00114 -0.00076 144 3PY 0.00069 -0.00045 -0.00034 0.00103 -0.00455 145 3PZ 0.00076 0.00053 0.00073 -0.00091 0.00621 146 4XX 0.00007 -0.00013 -0.00005 -0.00002 0.00000 147 4YY 0.00000 0.00010 0.00004 0.00007 0.00002 148 4ZZ -0.00008 -0.00011 -0.00007 -0.00007 -0.00006 149 4XY -0.00027 -0.00032 -0.00015 -0.00003 -0.00050 150 4XZ -0.00007 -0.00032 -0.00004 -0.00014 -0.00020 151 4YZ -0.00029 -0.00035 -0.00021 -0.00004 -0.00051 152 18 H 1S 0.00050 0.00026 0.00018 0.00016 -0.00145 153 2S 0.00171 -0.00035 0.00007 -0.00057 0.00837 154 19 H 1S -0.00093 -0.00115 -0.00101 -0.00019 -0.00196 155 2S -0.00247 -0.00310 -0.00160 0.00007 -0.01021 156 20 H 1S 0.00072 0.00146 0.00027 0.00024 0.00152 157 2S 0.00125 0.00249 0.00080 -0.00035 0.00529 158 21 H 1S -0.00067 -0.00028 -0.00013 -0.00012 0.00055 159 2S -0.00148 -0.00111 -0.00034 -0.00039 -0.00007 160 22 O 1S -0.00003 -0.00032 0.00006 -0.00017 -0.00029 161 2S 0.00009 0.00082 -0.00002 0.00023 0.00087 162 2PX -0.00002 0.00151 -0.00016 0.00106 0.00077 163 2PY -0.00048 -0.00011 -0.00004 0.00002 0.00021 164 2PZ -0.00145 0.00079 -0.00029 0.00063 0.00065 165 3S -0.00024 0.00105 -0.00055 0.00136 -0.00106 166 3PX -0.00007 0.00101 -0.00023 0.00104 -0.00077 167 3PY -0.00032 -0.00031 0.00013 -0.00028 0.00022 168 3PZ -0.00109 0.00054 -0.00033 0.00033 0.00132 169 4XX 0.00000 0.00000 0.00004 -0.00002 -0.00002 170 4YY 0.00004 0.00007 0.00005 -0.00002 0.00003 171 4ZZ 0.00004 0.00001 0.00003 -0.00005 -0.00007 172 4XY 0.00003 -0.00002 0.00000 -0.00006 0.00013 173 4XZ -0.00002 -0.00011 0.00000 -0.00004 -0.00003 174 4YZ 0.00000 -0.00010 -0.00003 -0.00002 -0.00011 175 23 O 1S 0.00055 0.00003 0.00001 0.00002 0.00100 176 2S -0.00102 -0.00016 0.00007 0.00012 -0.00348 177 2PX -0.00373 -0.00198 0.00001 -0.00045 -0.00792 178 2PY 0.00118 0.00006 0.00039 -0.00013 0.00322 179 2PZ -0.00490 -0.00231 0.00007 -0.00004 -0.01464 180 3S -0.00206 0.00026 -0.00072 -0.00075 0.00281 181 3PX -0.00316 -0.00175 -0.00043 -0.00077 -0.00389 182 3PY 0.00072 0.00042 0.00019 -0.00010 0.00348 183 3PZ -0.00412 -0.00240 -0.00029 -0.00005 -0.01203 184 4XX 0.00012 0.00014 0.00015 0.00005 -0.00013 185 4YY 0.00005 -0.00002 0.00002 0.00006 -0.00035 186 4ZZ -0.00003 -0.00017 -0.00011 -0.00002 -0.00020 187 4XY -0.00013 -0.00006 0.00002 -0.00005 -0.00006 188 4XZ 0.00007 0.00003 0.00006 -0.00001 0.00037 189 4YZ -0.00014 -0.00004 0.00004 0.00002 -0.00071 51 52 53 54 55 51 2S 0.16461 52 7 C 1S 0.01894 2.05517 53 2S -0.03426 -0.05943 0.32317 54 2PX 0.03411 0.00083 0.00631 0.35996 55 2PY 0.00004 0.00258 0.00129 0.01404 0.40872 56 2PZ -0.09303 -0.00441 0.01067 -0.03381 0.02221 57 3S -0.05497 -0.20446 0.29255 -0.05711 0.00198 58 3PX -0.00048 0.00417 -0.00218 0.18732 -0.02395 59 3PY -0.00840 -0.00975 -0.00723 -0.02976 0.13855 60 3PZ -0.03910 0.00873 -0.01517 0.04672 -0.00761 61 4XX 0.00475 -0.01219 -0.01140 0.00060 0.00678 62 4YY -0.00514 -0.01817 0.00144 -0.00402 -0.02138 63 4ZZ 0.00362 -0.01332 -0.00799 0.00182 0.00894 64 4XY 0.00147 -0.00134 0.00304 0.00845 -0.00337 65 4XZ -0.00294 0.00254 -0.00564 -0.00235 -0.00557 66 4YZ -0.00652 -0.00138 0.00310 -0.00335 -0.00094 67 8 H 1S -0.02605 -0.05970 0.11309 -0.03703 -0.26253 68 2S -0.03238 -0.01327 0.02695 -0.02516 -0.24075 69 9 C 1S 0.00020 -0.00187 0.00452 0.00289 0.00978 70 2S -0.00144 0.00486 -0.00923 -0.01168 -0.01892 71 2PX 0.00432 -0.00268 0.01217 0.01585 0.00678 72 2PY -0.00128 -0.00986 0.02595 0.02943 0.03480 73 2PZ -0.00464 0.00285 -0.00839 -0.00831 -0.00533 74 3S -0.00101 -0.00389 -0.01094 0.01758 -0.08174 75 3PX 0.00277 0.00100 0.00566 0.01497 0.00180 76 3PY 0.00077 -0.00654 0.02138 0.01649 0.05323 77 3PZ -0.00364 -0.00050 -0.00556 -0.00331 -0.00792 78 4XX -0.00046 0.00020 -0.00051 0.00289 -0.00128 79 4YY -0.00041 -0.00053 0.00086 -0.00020 0.00202 80 4ZZ 0.00170 -0.00032 0.00078 -0.00140 0.00089 81 4XY 0.00211 -0.00129 0.00291 0.00461 0.00394 82 4XZ -0.00053 -0.00019 0.00072 0.00101 0.00055 83 4YZ -0.00147 0.00090 -0.00179 -0.00474 -0.00234 84 10 C 1S -0.00893 0.01250 -0.02354 -0.04269 -0.02956 85 2S 0.02093 -0.02433 0.03980 0.08674 0.05427 86 2PX -0.04974 0.05305 -0.11363 -0.14650 -0.10213 87 2PY -0.01660 0.02380 -0.05006 -0.09921 -0.03153 88 2PZ 0.04420 -0.03922 0.07927 0.13825 0.06939 89 3S 0.04553 0.00929 0.01814 0.08634 0.11300 90 3PX -0.03707 0.00931 -0.03453 -0.08054 -0.05043 91 3PY -0.01472 0.00488 -0.00855 -0.05488 0.00410 92 3PZ 0.02297 -0.00594 0.02439 0.07522 0.03299 93 4XX 0.00153 -0.00213 0.00319 -0.00624 0.00425 94 4YY -0.00021 0.00069 -0.00219 -0.00192 -0.01004 95 4ZZ -0.00335 -0.00060 0.00058 0.00416 0.00135 96 4XY 0.00143 -0.00337 0.00623 0.00484 -0.00287 97 4XZ 0.00014 0.00443 -0.00882 -0.00639 -0.00589 98 4YZ -0.00137 0.00256 -0.00459 -0.00614 0.00225 99 11 H 1S 0.00942 -0.00399 0.01064 0.00788 0.01043 100 2S 0.01689 -0.00548 0.01186 0.00424 0.02106 101 12 H 1S -0.00368 0.00792 -0.02369 -0.02677 -0.00442 102 2S -0.00147 0.01211 -0.03000 -0.06964 -0.00605 103 13 H 1S -0.02113 0.00832 -0.01859 -0.01158 -0.00244 104 2S -0.03592 0.01287 -0.02368 -0.00281 -0.01109 105 14 H 1S 0.00117 -0.00204 0.00889 0.02411 0.00486 106 2S 0.00183 -0.00285 0.00872 0.03115 0.01349 107 15 C 1S -0.00020 0.00025 0.00026 0.00136 0.00015 108 2S -0.00066 -0.00006 0.00034 -0.00337 0.00054 109 2PX -0.00001 -0.00108 0.00207 -0.00740 0.00091 110 2PY 0.00045 0.00068 -0.00108 0.00752 0.00107 111 2PZ 0.00086 0.00007 0.00004 0.00723 -0.00215 112 3S -0.00422 -0.00128 -0.00122 -0.01088 -0.00004 113 3PX 0.00029 -0.00068 -0.00013 -0.00126 0.00021 114 3PY -0.00363 0.00003 0.00068 0.00935 -0.00263 115 3PZ -0.00396 0.00106 -0.00181 0.01790 -0.00421 116 4XX -0.00015 0.00048 -0.00042 0.00239 -0.00028 117 4YY -0.00012 0.00013 -0.00008 -0.00002 -0.00012 118 4ZZ 0.00024 -0.00039 0.00058 -0.00261 0.00067 119 4XY -0.00011 -0.00036 0.00076 -0.00255 0.00083 120 4XZ 0.00016 0.00011 -0.00007 0.00005 0.00024 121 4YZ -0.00036 -0.00054 0.00090 -0.00280 0.00054 122 16 C 1S -0.00041 -0.00147 0.00181 0.01367 -0.00686 123 2S 0.00290 0.00119 -0.01430 -0.02009 0.00736 124 2PX 0.01788 -0.00631 0.00721 -0.10793 0.04577 125 2PY -0.00235 -0.00004 0.00338 0.03207 -0.02358 126 2PZ 0.01627 -0.01080 0.01515 -0.10702 0.03466 127 3S -0.00756 0.01521 0.00286 -0.05572 0.05148 128 3PX 0.02287 0.00393 -0.00877 -0.05405 0.02839 129 3PY -0.01388 -0.00195 0.00948 0.03172 0.01018 130 3PZ 0.00059 -0.00016 0.01059 -0.07627 0.02512 131 4XX 0.00110 -0.00156 0.00290 -0.00342 0.00280 132 4YY -0.00007 0.00014 -0.00121 0.00212 -0.00335 133 4ZZ -0.00047 -0.00017 -0.00024 0.00024 0.00073 134 4XY -0.00038 0.00075 -0.00183 0.00244 0.00111 135 4XZ 0.00057 -0.00158 0.00366 -0.00737 0.00300 136 4YZ -0.00025 0.00090 -0.00218 0.00148 0.00141 137 17 C 1S -0.00075 -0.00125 0.00386 -0.00399 0.00599 138 2S -0.00068 0.00319 -0.00359 0.01065 -0.00961 139 2PX -0.00173 0.00537 -0.01634 -0.00170 -0.00607 140 2PY 0.00232 -0.00259 0.00595 -0.02275 0.02096 141 2PZ -0.00221 0.00612 -0.01543 0.00825 -0.00661 142 3S 0.01500 0.00085 -0.02498 0.01083 -0.05313 143 3PX -0.00662 0.00353 -0.00995 0.00226 -0.00637 144 3PY -0.00923 0.00036 0.00596 0.00201 0.01889 145 3PZ 0.00598 0.00352 -0.01868 0.00688 -0.00776 146 4XX 0.00009 -0.00016 -0.00003 0.00069 0.00029 147 4YY -0.00015 0.00000 0.00005 -0.00062 0.00002 148 4ZZ -0.00026 -0.00018 0.00085 0.00096 0.00049 149 4XY -0.00126 0.00032 -0.00024 0.00564 -0.00277 150 4XZ -0.00045 0.00011 -0.00052 0.00240 -0.00128 151 4YZ -0.00108 0.00055 -0.00046 0.00618 -0.00234 152 18 H 1S 0.00245 -0.00138 0.00168 -0.00775 0.00189 153 2S 0.00940 -0.00283 0.00407 -0.02170 0.00692 154 19 H 1S -0.00482 0.00680 -0.01583 0.01705 0.00023 155 2S -0.01642 0.00741 -0.01332 0.04582 -0.01010 156 20 H 1S 0.00325 -0.00262 0.00593 -0.02056 0.01059 157 2S 0.00972 -0.00401 0.00649 -0.03691 0.01933 158 21 H 1S -0.00088 0.00160 -0.00198 0.01043 -0.00157 159 2S -0.00138 0.00238 -0.00252 0.02212 -0.00339 160 22 O 1S -0.00071 -0.00019 -0.00114 0.00169 -0.00106 161 2S 0.00249 0.00003 0.00175 -0.00715 0.00299 162 2PX -0.00151 -0.00138 0.00858 -0.00724 0.00761 163 2PY -0.00289 -0.00004 -0.00065 0.00414 -0.00761 164 2PZ -0.00918 -0.00020 0.00558 0.00812 -0.00586 165 3S -0.00194 0.00213 0.00639 -0.00237 0.00660 166 3PX -0.00369 -0.00123 0.00944 -0.00688 0.00747 167 3PY -0.00167 -0.00053 -0.00105 -0.00005 -0.00706 168 3PZ -0.00507 -0.00087 0.00632 0.00492 -0.00344 169 4XX -0.00014 0.00024 -0.00066 0.00022 -0.00022 170 4YY 0.00026 -0.00017 -0.00029 -0.00086 0.00009 171 4ZZ 0.00029 -0.00040 0.00017 -0.00180 0.00054 172 4XY 0.00024 -0.00005 -0.00030 -0.00024 0.00011 173 4XZ -0.00029 0.00005 -0.00014 0.00062 -0.00026 174 4YZ 0.00011 -0.00001 -0.00008 0.00079 -0.00033 175 23 O 1S -0.00012 -0.00086 0.00348 -0.00873 0.00063 176 2S -0.00177 0.00224 -0.00651 0.01883 -0.00084 177 2PX -0.00152 0.01185 -0.02131 0.07645 -0.01694 178 2PY -0.00433 -0.00216 0.00272 -0.00690 -0.00369 179 2PZ 0.00106 0.01175 -0.01621 0.06910 -0.02001 180 3S 0.00881 0.00146 -0.01678 0.05076 -0.00541 181 3PX 0.00123 0.00829 -0.01904 0.06637 -0.01538 182 3PY -0.00082 -0.00122 -0.00007 -0.00043 -0.00448 183 3PZ -0.00266 0.00998 -0.01249 0.06014 -0.01978 184 4XX 0.00015 -0.00002 0.00011 -0.00361 0.00142 185 4YY -0.00091 -0.00012 0.00102 -0.00006 -0.00088 186 4ZZ -0.00062 0.00018 0.00085 0.00105 0.00005 187 4XY 0.00020 0.00045 -0.00109 0.00311 -0.00056 188 4XZ 0.00043 -0.00021 0.00075 -0.00244 0.00031 189 4YZ 0.00005 0.00044 -0.00075 0.00161 0.00010 56 57 58 59 60 56 2PZ 0.38741 57 3S -0.00928 0.31790 58 3PX 0.03752 -0.03828 0.11479 59 3PY 0.00258 0.01287 -0.02647 0.06071 60 3PZ 0.17823 -0.03447 0.05049 -0.00952 0.10191 61 4XX -0.00935 -0.00907 -0.00211 0.00270 -0.00364 62 4YY -0.00296 0.00397 -0.00050 -0.00646 -0.00112 63 4ZZ 0.00878 -0.00871 0.00204 0.00220 0.00397 64 4XY -0.00299 0.00149 0.00372 -0.00225 0.00024 65 4XZ 0.00253 -0.00417 0.00028 -0.00184 0.00075 66 4YZ 0.01143 0.00281 0.00021 -0.00009 0.00411 67 8 H 1S -0.02397 0.11352 -0.00302 -0.08676 -0.01223 68 2S -0.00313 0.03022 0.00732 -0.07560 0.00632 69 9 C 1S -0.00497 0.00067 0.00076 0.00307 -0.00549 70 2S 0.01166 -0.00690 -0.00471 -0.00891 0.01078 71 2PX -0.01117 -0.01441 0.01782 -0.02387 -0.02874 72 2PY -0.01199 0.02605 0.01863 0.01200 -0.01722 73 2PZ 0.00899 -0.01324 -0.00815 0.00982 0.00670 74 3S 0.03867 -0.01256 0.01989 -0.03100 0.03878 75 3PX -0.01229 -0.01098 0.01336 -0.01264 -0.01660 76 3PY -0.01643 0.01853 0.00365 0.01606 -0.01301 77 3PZ 0.00943 -0.00910 -0.00399 0.00081 0.00639 78 4XX 0.00231 -0.00103 0.00343 -0.00004 0.00097 79 4YY -0.00244 0.00050 -0.00164 0.00048 -0.00048 80 4ZZ -0.00142 0.00065 -0.00144 -0.00039 -0.00163 81 4XY -0.00429 0.00102 0.00231 0.00007 -0.00235 82 4XZ -0.00065 0.00037 0.00103 -0.00076 -0.00093 83 4YZ 0.00257 -0.00232 -0.00202 -0.00063 0.00069 84 10 C 1S 0.03883 0.00126 -0.00288 -0.00513 0.00423 85 2S -0.07984 0.01334 0.01513 0.01522 -0.01546 86 2PX 0.15097 -0.07880 -0.05758 -0.01088 0.05668 87 2PY 0.05994 -0.02986 -0.04476 -0.00973 0.02605 88 2PZ -0.09244 0.08438 0.04038 0.01904 -0.02849 89 3S -0.09937 -0.01830 0.00017 0.02645 -0.02204 90 3PX 0.07008 -0.01307 -0.03327 -0.00302 0.02351 91 3PY 0.02522 0.00186 -0.02702 -0.00011 0.00423 92 3PZ -0.03477 0.01828 0.02578 0.00352 -0.00627 93 4XX -0.00682 0.00596 -0.00533 0.00288 -0.00521 94 4YY 0.00170 -0.00174 0.00024 -0.00372 0.00150 95 4ZZ 0.01000 -0.00251 0.00431 -0.00064 0.00519 96 4XY -0.00612 0.00432 0.00260 -0.00259 -0.00307 97 4XZ 0.00119 -0.00706 -0.00300 -0.00083 0.00033 98 4YZ 0.00224 -0.00449 -0.00275 0.00152 0.00026 99 11 H 1S -0.01462 0.01523 0.00229 -0.00399 -0.00944 100 2S -0.02893 0.01538 -0.00673 -0.00029 -0.02042 101 12 H 1S 0.00951 -0.00774 -0.02682 0.01401 0.00318 102 2S 0.00571 0.00112 -0.04482 0.01815 -0.00990 103 13 H 1S 0.03483 -0.04268 0.00429 -0.00251 0.01823 104 2S 0.08422 -0.04927 0.02139 -0.00952 0.04034 105 14 H 1S -0.00174 -0.00845 0.02236 -0.01111 -0.01171 106 2S -0.00255 -0.00441 0.02867 -0.00359 -0.01175 107 15 C 1S 0.00016 -0.00419 0.00010 -0.00054 0.00091 108 2S 0.00018 0.00367 0.00106 -0.00172 -0.00439 109 2PX -0.00238 0.01185 0.00104 -0.00002 -0.01205 110 2PY 0.00085 -0.00687 0.00036 0.00551 0.00635 111 2PZ 0.00456 0.00595 0.00527 0.00624 0.00581 112 3S -0.00054 0.00441 -0.00166 -0.00134 -0.00771 113 3PX -0.00392 -0.00239 0.00022 -0.00342 -0.00317 114 3PY 0.00551 0.00406 0.00577 0.00180 0.00554 115 3PZ 0.01283 -0.01249 0.01009 -0.00615 0.01234 116 4XX 0.00103 -0.00389 0.00120 -0.00208 0.00178 117 4YY 0.00030 -0.00108 -0.00036 -0.00031 0.00057 118 4ZZ -0.00122 0.00517 -0.00101 0.00271 -0.00227 119 4XY -0.00134 0.00118 -0.00217 0.00108 -0.00121 120 4XZ 0.00013 -0.00128 -0.00026 -0.00014 0.00085 121 4YZ -0.00144 0.00447 -0.00182 0.00117 -0.00203 122 16 C 1S 0.00688 0.00716 -0.00111 -0.00261 0.00669 123 2S -0.01362 -0.00410 -0.00113 0.00630 -0.01097 124 2PX -0.07683 0.00960 -0.06682 0.02036 -0.06166 125 2PY 0.01700 0.00176 0.01519 -0.00176 0.02891 126 2PZ -0.08740 0.05188 -0.07058 0.03140 -0.06448 127 3S -0.00669 0.02034 -0.02121 0.02147 -0.02108 128 3PX -0.06206 -0.00295 -0.03637 0.01167 -0.04392 129 3PY 0.03240 0.00294 0.02223 -0.00019 0.02392 130 3PZ -0.03969 0.03069 -0.04595 0.01935 -0.03740 131 4XX -0.00655 0.00838 -0.00321 0.00323 -0.00527 132 4YY 0.00171 -0.00304 0.00146 -0.00141 0.00200 133 4ZZ 0.00275 -0.00392 0.00022 -0.00186 0.00185 134 4XY 0.00236 -0.00020 0.00169 0.00191 0.00186 135 4XZ -0.00460 0.00519 -0.00547 0.00237 -0.00373 136 4YZ 0.00159 -0.00187 0.00266 0.00051 -0.00001 137 17 C 1S -0.00303 0.00097 -0.00329 0.00030 -0.00403 138 2S 0.00922 -0.00736 0.00825 -0.00324 0.00922 139 2PX 0.00330 0.00714 0.01413 0.01320 0.00075 140 2PY -0.01507 0.00905 -0.01744 -0.00080 -0.02612 141 2PZ 0.00788 -0.00979 0.02764 0.00948 0.00061 142 3S -0.00594 -0.02211 0.00934 -0.00883 0.00553 143 3PX 0.02212 0.00108 0.01305 0.00605 0.00965 144 3PY 0.01449 0.00965 0.00727 0.00353 -0.00052 145 3PZ -0.00843 -0.00935 0.01637 0.00525 -0.00743 146 4XX 0.00052 0.00027 0.00108 0.00072 -0.00014 147 4YY -0.00080 0.00112 -0.00043 0.00022 -0.00028 148 4ZZ 0.00066 -0.00089 0.00009 -0.00101 0.00051 149 4XY 0.00410 -0.00044 0.00363 -0.00123 0.00344 150 4XZ 0.00226 0.00075 0.00256 0.00086 0.00211 151 4YZ 0.00476 -0.00281 0.00451 -0.00179 0.00383 152 18 H 1S -0.00413 0.01932 -0.00152 0.01078 -0.00685 153 2S -0.01858 0.03525 -0.01103 0.02149 -0.01680 154 19 H 1S 0.02380 -0.03261 0.02261 -0.01163 0.00882 155 2S 0.05280 -0.03938 0.04219 -0.01807 0.03070 156 20 H 1S -0.01598 0.01055 -0.02227 -0.00117 -0.01499 157 2S -0.04085 0.01273 -0.03701 0.00151 -0.03040 158 21 H 1S 0.00438 -0.01720 0.00329 -0.00795 0.01004 159 2S 0.00788 -0.02996 0.00810 -0.01450 0.01802 160 22 O 1S 0.00057 0.00668 0.00086 0.00316 0.00068 161 2S -0.00535 -0.01636 -0.00403 -0.00709 -0.00510 162 2PX -0.00554 -0.01206 -0.01228 -0.01428 -0.00719 163 2PY 0.00338 0.01210 0.00639 -0.00171 0.00690 164 2PZ 0.00566 -0.00817 -0.00382 -0.01309 0.01263 165 3S 0.01286 -0.01708 -0.00194 -0.00793 0.00881 166 3PX -0.00100 -0.00385 -0.01132 -0.00917 -0.00293 167 3PY -0.00142 0.00925 0.00302 -0.00092 0.00236 168 3PZ 0.00113 -0.00686 -0.00573 -0.01147 0.00747 169 4XX -0.00014 -0.00102 0.00048 -0.00015 -0.00004 170 4YY -0.00120 -0.00025 -0.00062 0.00008 -0.00132 171 4ZZ -0.00166 0.00127 -0.00159 0.00068 -0.00120 172 4XY -0.00041 0.00057 -0.00002 0.00045 -0.00031 173 4XZ 0.00041 0.00010 0.00076 0.00008 0.00043 174 4YZ 0.00059 0.00013 0.00066 0.00020 0.00039 175 23 O 1S -0.00200 -0.00107 -0.00057 -0.00514 -0.00590 176 2S 0.00622 0.00913 0.00307 0.01310 0.01139 177 2PX 0.03523 -0.07261 0.05132 -0.03426 0.04481 178 2PY -0.00323 0.03663 0.01296 -0.00793 -0.02236 179 2PZ 0.04093 -0.12236 0.04060 -0.05980 0.05635 180 3S 0.00304 -0.01442 0.01289 0.01031 0.02355 181 3PX 0.02834 -0.06258 0.04290 -0.02957 0.03650 182 3PY -0.00371 0.02156 0.01033 -0.00637 -0.01456 183 3PZ 0.04050 -0.08926 0.03622 -0.04463 0.04905 184 4XX -0.00196 -0.00039 -0.00204 0.00030 -0.00149 185 4YY 0.00051 0.00297 0.00123 -0.00072 -0.00117 186 4ZZ 0.00179 0.00103 0.00104 0.00026 0.00072 187 4XY 0.00081 -0.00252 0.00224 -0.00113 0.00149 188 4XZ -0.00115 -0.00002 -0.00175 -0.00020 -0.00079 189 4YZ 0.00113 -0.00450 0.00101 -0.00181 0.00153 61 62 63 64 65 61 4XX 0.00135 62 4YY -0.00047 0.00180 63 4ZZ 0.00016 -0.00075 0.00133 64 4XY -0.00013 0.00021 -0.00018 0.00048 65 4XZ -0.00008 0.00035 0.00008 0.00000 0.00093 66 4YZ -0.00041 0.00018 0.00003 -0.00023 0.00006 67 8 H 1S -0.00838 0.01634 -0.00970 0.00294 0.00195 68 2S -0.00615 0.01547 -0.00749 0.00222 0.00327 69 9 C 1S 0.00047 -0.00143 0.00053 -0.00093 0.00006 70 2S -0.00101 0.00324 -0.00125 0.00173 -0.00013 71 2PX 0.00038 -0.00080 0.00175 -0.00065 0.00150 72 2PY 0.00288 -0.00805 0.00210 -0.00626 -0.00190 73 2PZ -0.00090 0.00076 -0.00044 0.00062 -0.00117 74 3S -0.00246 0.00585 -0.00262 0.00246 -0.00095 75 3PX -0.00013 0.00013 0.00058 -0.00023 0.00058 76 3PY 0.00216 -0.00551 0.00111 -0.00285 -0.00257 77 3PZ -0.00046 0.00039 0.00007 0.00043 -0.00070 78 4XX -0.00006 -0.00011 0.00016 -0.00021 0.00011 79 4YY 0.00012 0.00008 -0.00010 0.00028 -0.00025 80 4ZZ 0.00012 -0.00024 0.00004 -0.00016 0.00001 81 4XY -0.00016 -0.00017 0.00014 0.00009 -0.00011 82 4XZ 0.00002 -0.00004 0.00008 -0.00002 0.00009 83 4YZ -0.00025 0.00010 0.00028 -0.00011 -0.00003 84 10 C 1S -0.00301 0.00152 -0.00045 -0.00269 0.00424 85 2S 0.00484 -0.00335 -0.00022 0.00520 -0.00789 86 2PX 0.00690 0.00295 -0.00145 -0.00478 0.00514 87 2PY -0.00490 0.00942 -0.00199 0.00388 0.00539 88 2PZ 0.00706 -0.00236 -0.01052 0.00544 -0.00062 89 3S 0.00736 -0.00710 0.00066 0.00478 -0.01018 90 3PX 0.00270 0.00232 -0.00185 -0.00237 0.00209 91 3PY -0.00269 0.00355 -0.00038 0.00166 0.00317 92 3PZ 0.00351 -0.00166 -0.00397 0.00262 0.00004 93 4XX 0.00069 -0.00031 -0.00048 -0.00024 0.00000 94 4YY -0.00037 0.00085 -0.00031 0.00021 0.00028 95 4ZZ -0.00047 -0.00037 0.00078 -0.00019 -0.00015 96 4XY -0.00041 0.00026 -0.00010 0.00020 -0.00005 97 4XZ 0.00046 0.00015 0.00002 -0.00020 0.00022 98 4YZ -0.00011 -0.00014 0.00047 -0.00025 -0.00008 99 11 H 1S 0.00158 -0.00149 -0.00042 -0.00087 0.00005 100 2S 0.00254 -0.00246 -0.00047 -0.00078 0.00028 101 12 H 1S 0.00908 -0.00247 -0.00321 -0.00111 -0.00094 102 2S 0.00752 -0.00184 -0.00276 -0.00254 0.00191 103 13 H 1S -0.00255 -0.00269 0.00791 -0.00211 -0.00375 104 2S -0.00468 -0.00208 0.00849 -0.00253 -0.00083 105 14 H 1S -0.00044 -0.00103 0.00158 -0.00091 0.00023 106 2S -0.00081 -0.00204 0.00284 -0.00120 0.00120 107 15 C 1S 0.00019 0.00011 -0.00013 0.00001 -0.00031 108 2S -0.00027 -0.00014 0.00063 0.00016 0.00102 109 2PX -0.00070 0.00013 0.00055 0.00015 0.00053 110 2PY 0.00041 -0.00016 -0.00011 0.00030 -0.00031 111 2PZ -0.00039 0.00021 0.00007 0.00034 0.00018 112 3S -0.00040 0.00008 0.00088 0.00014 0.00215 113 3PX 0.00035 0.00019 -0.00033 0.00001 -0.00071 114 3PY -0.00022 0.00015 -0.00015 0.00014 -0.00032 115 3PZ -0.00006 0.00018 0.00031 0.00058 0.00027 116 4XX 0.00025 -0.00003 -0.00006 0.00003 -0.00014 117 4YY -0.00005 0.00003 0.00001 -0.00004 -0.00002 118 4ZZ -0.00018 -0.00001 0.00000 -0.00003 0.00007 119 4XY -0.00006 0.00002 -0.00004 0.00001 -0.00008 120 4XZ 0.00007 -0.00001 -0.00002 -0.00003 -0.00004 121 4YZ -0.00014 0.00005 -0.00007 -0.00003 -0.00014 122 16 C 1S -0.00119 0.00031 -0.00079 0.00025 -0.00155 123 2S 0.00220 -0.00170 0.00089 -0.00108 0.00395 124 2PX 0.00280 -0.00228 0.00196 -0.00260 0.00701 125 2PY -0.00257 0.00277 -0.00189 -0.00084 -0.00397 126 2PZ 0.00456 -0.00087 -0.00147 -0.00275 0.00337 127 3S 0.00228 -0.00371 0.00149 -0.00194 0.00522 128 3PX 0.00299 -0.00215 0.00160 -0.00122 0.00477 129 3PY -0.00194 -0.00008 0.00042 -0.00012 -0.00252 130 3PZ 0.00215 -0.00093 -0.00008 -0.00190 0.00338 131 4XX -0.00011 -0.00002 -0.00015 0.00005 -0.00026 132 4YY -0.00011 0.00018 0.00004 0.00003 0.00012 133 4ZZ 0.00018 -0.00005 0.00002 0.00000 -0.00011 134 4XY 0.00002 -0.00010 0.00014 -0.00002 0.00016 135 4XZ -0.00011 0.00004 -0.00022 -0.00016 -0.00023 136 4YZ -0.00004 -0.00019 0.00036 -0.00002 0.00047 137 17 C 1S 0.00028 -0.00028 -0.00013 0.00035 -0.00057 138 2S -0.00063 0.00069 0.00050 -0.00033 0.00100 139 2PX -0.00026 -0.00033 0.00271 -0.00141 0.00596 140 2PY 0.00114 -0.00144 0.00129 0.00105 0.00141 141 2PZ 0.00002 -0.00043 0.00302 -0.00092 0.00630 142 3S -0.00036 0.00237 0.00044 -0.00033 0.00273 143 3PX -0.00088 -0.00035 0.00259 -0.00053 0.00453 144 3PY -0.00054 -0.00129 0.00181 0.00017 0.00162 145 3PZ 0.00062 -0.00040 0.00207 -0.00059 0.00438 146 4XX -0.00006 -0.00006 0.00011 0.00006 0.00016 147 4YY 0.00004 0.00000 -0.00004 -0.00004 0.00005 148 4ZZ 0.00004 0.00000 -0.00007 0.00007 -0.00027 149 4XY -0.00017 0.00013 -0.00007 0.00010 -0.00028 150 4XZ -0.00011 0.00006 -0.00004 -0.00009 -0.00002 151 4YZ -0.00022 0.00008 0.00005 0.00013 -0.00017 152 18 H 1S -0.00064 -0.00001 0.00019 0.00000 0.00050 153 2S -0.00053 -0.00024 -0.00052 -0.00061 -0.00063 154 19 H 1S 0.00020 -0.00172 0.00265 0.00062 0.00335 155 2S -0.00136 -0.00082 0.00290 0.00087 0.00164 156 20 H 1S 0.00075 -0.00032 -0.00040 0.00020 -0.00072 157 2S 0.00213 -0.00059 -0.00141 -0.00002 -0.00160 158 21 H 1S 0.00089 -0.00014 -0.00027 0.00012 -0.00054 159 2S 0.00148 0.00005 -0.00087 0.00028 -0.00200 160 22 O 1S -0.00009 -0.00007 -0.00017 -0.00011 -0.00009 161 2S 0.00031 0.00009 0.00040 0.00025 0.00036 162 2PX 0.00067 0.00003 -0.00016 0.00121 -0.00187 163 2PY -0.00026 0.00071 -0.00072 -0.00066 -0.00078 164 2PZ -0.00002 0.00107 -0.00087 0.00055 -0.00320 165 3S -0.00036 -0.00018 0.00073 0.00031 0.00038 166 3PX 0.00025 0.00004 -0.00040 0.00090 -0.00188 167 3PY -0.00006 0.00073 -0.00084 -0.00058 -0.00088 168 3PZ 0.00007 0.00081 -0.00100 0.00051 -0.00313 169 4XX 0.00006 0.00000 0.00007 -0.00002 0.00015 170 4YY 0.00002 -0.00001 0.00004 0.00003 0.00009 171 4ZZ 0.00004 0.00001 -0.00011 -0.00003 -0.00015 172 4XY 0.00001 -0.00003 0.00002 -0.00002 0.00009 173 4XZ 0.00000 0.00001 -0.00001 -0.00003 -0.00002 174 4YZ -0.00005 0.00000 -0.00002 -0.00001 0.00000 175 23 O 1S -0.00014 0.00030 0.00013 -0.00009 0.00014 176 2S 0.00041 -0.00063 -0.00025 0.00031 -0.00020 177 2PX 0.00489 -0.00105 0.00019 0.00141 0.00081 178 2PY -0.00060 0.00025 0.00007 -0.00008 0.00002 179 2PZ 0.00346 0.00006 0.00117 0.00060 0.00138 180 3S 0.00010 -0.00065 0.00050 0.00094 -0.00106 181 3PX 0.00300 -0.00057 0.00051 0.00124 0.00014 182 3PY -0.00033 0.00010 0.00027 0.00015 0.00035 183 3PZ 0.00237 0.00022 0.00048 0.00066 0.00036 184 4XX 0.00029 -0.00011 -0.00001 -0.00009 0.00026 185 4YY -0.00013 0.00008 -0.00001 0.00002 0.00006 186 4ZZ -0.00015 0.00000 -0.00001 0.00003 -0.00009 187 4XY 0.00021 -0.00003 -0.00002 0.00002 -0.00002 188 4XZ 0.00005 0.00005 -0.00008 -0.00007 -0.00009 189 4YZ 0.00018 -0.00005 0.00011 0.00001 0.00018 66 67 68 69 70 66 4YZ 0.00070 67 8 H 1S 0.00194 0.21686 68 2S 0.00200 0.17350 0.16206 69 9 C 1S 0.00064 -0.00751 -0.00960 2.05115 70 2S -0.00122 0.01490 0.01944 -0.05361 0.30652 71 2PX 0.00066 -0.00382 -0.01757 -0.00133 0.00037 72 2PY 0.00405 -0.03613 -0.05992 -0.00127 -0.00120 73 2PZ -0.00038 0.00231 0.01231 0.00062 0.00120 74 3S -0.00080 0.04960 0.05420 -0.19024 0.28653 75 3PX 0.00034 -0.00015 -0.00508 0.00149 0.00353 76 3PY 0.00138 -0.03676 -0.04908 0.00041 0.00368 77 3PZ 0.00006 0.00311 0.00670 0.00094 -0.00435 78 4XX 0.00009 -0.00025 0.00000 -0.01674 -0.00252 79 4YY -0.00020 -0.00015 0.00024 -0.01539 -0.00534 80 4ZZ 0.00013 -0.00080 -0.00220 -0.01741 -0.00107 81 4XY -0.00019 -0.00174 -0.00268 -0.00110 0.00207 82 4XZ 0.00000 -0.00023 -0.00082 -0.00077 0.00193 83 4YZ 0.00008 0.00101 0.00140 0.00087 -0.00158 84 10 C 1S 0.00254 0.01151 0.01434 0.01053 -0.02062 85 2S -0.00490 -0.02257 -0.02535 -0.02062 0.03299 86 2PX 0.00639 0.02741 0.05565 0.00378 -0.00837 87 2PY -0.00199 0.03144 0.05923 -0.06331 0.13055 88 2PZ -0.00306 -0.01829 -0.03452 -0.00216 0.00450 89 3S -0.00601 -0.06953 -0.06723 0.00746 0.01143 90 3PX 0.00363 0.02407 0.03288 0.00181 -0.00686 91 3PY -0.00064 0.00882 0.01661 -0.01266 0.03968 92 3PZ -0.00135 -0.01574 -0.01996 -0.00170 0.00499 93 4XX -0.00003 -0.00125 -0.00309 0.00223 -0.00519 94 4YY -0.00005 0.00663 0.00729 -0.00706 0.01217 95 4ZZ 0.00036 -0.00218 -0.00200 0.00202 -0.00493 96 4XY -0.00015 0.00399 0.00168 -0.00024 0.00023 97 4XZ 0.00004 0.00081 0.00266 0.00007 -0.00026 98 4YZ 0.00003 -0.00280 -0.00136 0.00015 -0.00012 99 11 H 1S 0.00047 -0.00677 -0.01827 -0.05206 0.10034 100 2S 0.00048 -0.01310 -0.02667 -0.00589 0.02010 101 12 H 1S 0.00127 -0.00884 -0.00447 0.00852 -0.02103 102 2S 0.00142 -0.00640 -0.00406 0.01136 -0.02445 103 13 H 1S 0.00098 -0.01341 -0.00889 0.00779 -0.01967 104 2S 0.00283 -0.01174 -0.00383 0.00888 -0.01987 105 14 H 1S 0.00039 -0.00592 -0.01373 -0.05153 0.10010 106 2S 0.00008 -0.01304 -0.01920 -0.00653 0.02099 107 15 C 1S -0.00002 -0.00015 0.00090 -0.00050 0.00072 108 2S 0.00002 -0.00015 -0.00368 0.00125 -0.00252 109 2PX -0.00008 0.00141 -0.00457 0.00154 -0.00266 110 2PY 0.00010 -0.00182 0.00569 0.00171 -0.00228 111 2PZ 0.00021 0.00151 0.00599 -0.00016 0.00005 112 3S 0.00004 0.00087 -0.00301 0.00261 -0.00512 113 3PX -0.00001 0.00032 -0.00193 -0.00080 0.00210 114 3PY 0.00012 0.00126 0.00295 0.00059 -0.00136 115 3PZ 0.00048 0.00044 0.00367 -0.00061 0.00083 116 4XX 0.00005 -0.00039 -0.00030 -0.00037 0.00088 117 4YY 0.00000 0.00007 0.00037 0.00012 -0.00037 118 4ZZ -0.00003 0.00020 -0.00002 0.00018 -0.00042 119 4XY 0.00002 0.00008 0.00004 0.00010 0.00010 120 4XZ 0.00001 -0.00024 0.00013 -0.00004 -0.00002 121 4YZ 0.00000 0.00044 -0.00071 0.00000 -0.00018 122 16 C 1S 0.00052 0.00460 0.00460 -0.00147 0.00288 123 2S -0.00126 -0.00899 -0.00762 0.00216 -0.00503 124 2PX -0.00284 -0.01794 -0.02734 0.00952 -0.01926 125 2PY -0.00032 0.01645 0.02410 -0.00004 0.00010 126 2PZ -0.00283 -0.00627 -0.01809 0.00802 -0.01751 127 3S -0.00089 -0.02900 -0.03498 0.00837 -0.01225 128 3PX -0.00263 -0.01764 -0.02260 0.00685 -0.01837 129 3PY 0.00075 -0.00558 -0.00384 -0.00004 0.00216 130 3PZ -0.00109 -0.00599 -0.01397 0.00724 -0.01046 131 4XX -0.00014 -0.00001 -0.00159 -0.00010 0.00008 132 4YY 0.00001 0.00151 0.00242 0.00000 0.00020 133 4ZZ 0.00014 -0.00082 -0.00073 -0.00047 0.00086 134 4XY -0.00001 -0.00164 -0.00011 0.00011 -0.00063 135 4XZ -0.00006 0.00037 -0.00076 0.00025 -0.00036 136 4YZ -0.00006 -0.00202 -0.00160 0.00021 -0.00044 137 17 C 1S 0.00037 -0.00218 -0.00386 -0.00282 0.00429 138 2S -0.00050 0.00384 0.00688 0.00530 -0.00872 139 2PX -0.00158 -0.00336 0.00209 0.00767 -0.02177 140 2PY 0.00048 -0.01100 -0.02254 0.00347 -0.00703 141 2PZ -0.00136 -0.00448 0.00457 0.00189 -0.00372 142 3S -0.00138 0.02330 0.03272 0.00796 -0.01998 143 3PX -0.00045 -0.00205 0.00228 0.00606 -0.00665 144 3PY 0.00028 -0.01138 -0.01530 0.00510 -0.00813 145 3PZ -0.00126 -0.00385 0.00127 0.00171 -0.01192 146 4XX -0.00001 -0.00033 0.00011 -0.00112 0.00193 147 4YY -0.00004 0.00016 -0.00005 0.00020 -0.00096 148 4ZZ 0.00010 -0.00012 -0.00055 -0.00020 -0.00010 149 4XY 0.00013 0.00120 0.00164 -0.00013 0.00022 150 4XZ -0.00001 0.00046 0.00139 0.00002 -0.00014 151 4YZ 0.00013 0.00072 0.00148 -0.00081 0.00141 152 18 H 1S -0.00011 0.00088 0.00089 0.00091 -0.00183 153 2S -0.00069 -0.00006 -0.00077 0.00033 -0.00043 154 19 H 1S 0.00055 -0.01030 -0.00798 -0.00066 0.00220 155 2S 0.00155 -0.00559 0.00027 -0.00224 0.00627 156 20 H 1S 0.00014 -0.00262 -0.01114 0.00473 -0.01028 157 2S -0.00009 -0.00567 -0.01704 0.00064 -0.00562 158 21 H 1S 0.00019 -0.00156 0.00010 -0.00162 0.00346 159 2S 0.00042 -0.00164 0.00146 -0.00380 0.00822 160 22 O 1S -0.00002 0.00048 0.00100 0.00064 -0.00193 161 2S -0.00004 -0.00140 -0.00282 -0.00176 0.00365 162 2PX 0.00076 -0.00153 -0.01115 -0.00403 0.01289 163 2PY -0.00013 0.00488 0.00105 -0.00155 -0.00305 164 2PZ 0.00079 0.00587 0.00048 -0.00060 -0.00016 165 3S 0.00033 -0.00321 -0.00367 -0.00204 0.01351 166 3PX 0.00074 -0.00077 -0.00835 -0.00295 0.01178 167 3PY -0.00014 0.00495 0.00213 -0.00147 -0.00235 168 3PZ 0.00068 0.00480 -0.00029 -0.00117 0.00057 169 4XX -0.00002 -0.00019 0.00000 0.00011 -0.00083 170 4YY -0.00002 -0.00005 -0.00007 -0.00010 -0.00040 171 4ZZ 0.00001 0.00001 -0.00017 -0.00029 -0.00036 172 4XY -0.00003 -0.00016 -0.00006 0.00011 -0.00077 173 4XZ 0.00000 0.00006 0.00017 -0.00009 -0.00010 174 4YZ -0.00001 0.00012 0.00046 -0.00007 0.00040 175 23 O 1S -0.00009 0.00148 -0.00442 0.00002 0.00064 176 2S 0.00021 -0.00291 0.00951 0.00015 -0.00146 177 2PX 0.00046 -0.00808 0.00300 -0.00446 0.00829 178 2PY -0.00036 0.00419 -0.01901 -0.00088 -0.00102 179 2PZ 0.00047 -0.00407 0.00748 -0.00385 0.00809 180 3S -0.00041 -0.00643 0.01511 -0.00038 -0.00484 181 3PX 0.00028 -0.00602 0.00296 -0.00405 0.00663 182 3PY -0.00038 0.00280 -0.01219 -0.00054 -0.00140 183 3PZ 0.00077 -0.00082 0.00936 -0.00406 0.00893 184 4XX -0.00004 -0.00067 -0.00086 0.00023 -0.00036 185 4YY 0.00002 0.00099 -0.00059 0.00008 0.00001 186 4ZZ 0.00010 0.00020 0.00019 -0.00005 0.00035 187 4XY -0.00003 -0.00043 -0.00007 -0.00014 0.00018 188 4XZ -0.00001 0.00029 -0.00010 0.00001 0.00003 189 4YZ 0.00001 -0.00070 -0.00024 0.00000 0.00002 71 72 73 74 75 71 2PX 0.39666 72 2PY 0.00232 0.38323 73 2PZ 0.00649 -0.00315 0.39948 74 3S -0.03195 -0.00219 0.02233 0.32378 75 3PX 0.18778 0.00202 0.00483 -0.01636 0.09297 76 3PY 0.00914 0.17347 0.00027 -0.00065 0.00427 77 3PZ -0.00085 -0.00159 0.17746 0.01083 -0.00154 78 4XX 0.00968 0.00855 0.01359 -0.00064 0.00504 79 4YY -0.00100 -0.01551 0.00046 -0.00522 -0.00064 80 4ZZ -0.00430 0.01054 -0.01669 -0.00056 -0.00222 81 4XY 0.01298 0.00024 0.00088 0.00178 0.00630 82 4XZ 0.01516 0.00019 -0.00317 0.00069 0.00693 83 4YZ 0.00098 -0.00023 0.01424 -0.00149 0.00056 84 10 C 1S 0.00374 0.06331 -0.00218 0.00746 0.00181 85 2S -0.00829 -0.13056 0.00454 0.01143 -0.00683 86 2PX 0.00602 0.00155 -0.00588 -0.00870 -0.00929 87 2PY -0.00136 -0.31634 -0.00006 0.12498 0.00032 88 2PZ -0.00589 0.00015 0.00474 0.00617 -0.00199 89 3S -0.00864 -0.12496 0.00618 -0.01704 -0.00592 90 3PX -0.00928 -0.00024 -0.00195 -0.00593 -0.01047 91 3PY 0.01809 -0.14595 -0.00872 0.02501 0.00891 92 3PZ 0.00157 0.00364 -0.00564 0.00728 0.00133 93 4XX 0.00022 0.00784 -0.00090 -0.00731 -0.00034 94 4YY 0.00037 -0.00836 0.00006 0.01379 0.00055 95 4ZZ 0.00073 0.00793 0.00003 -0.00396 0.00035 96 4XY 0.01113 0.00021 0.00059 0.00015 0.00577 97 4XZ -0.00051 -0.00091 0.00006 -0.00043 -0.00070 98 4YZ 0.00061 -0.00022 0.01138 -0.00057 0.00027 99 11 H 1S -0.02453 0.08969 -0.25006 0.08369 -0.01213 100 2S -0.02795 0.07897 -0.23140 0.00270 -0.01556 101 12 H 1S -0.02097 0.02619 -0.01111 -0.03283 -0.01854 102 2S -0.02965 0.05047 -0.02458 -0.04055 -0.02198 103 13 H 1S 0.00476 0.02940 0.02208 -0.02396 0.00125 104 2S 0.01565 0.05578 0.03786 -0.01488 0.00735 105 14 H 1S 0.23312 0.08022 0.09891 0.08407 0.11312 106 2S 0.21097 0.06625 0.08875 0.00464 0.10196 107 15 C 1S -0.00123 0.00126 0.00031 0.00436 -0.00141 108 2S 0.00341 -0.00218 -0.00057 -0.01042 0.00229 109 2PX 0.00328 -0.00234 0.00015 -0.01861 0.00183 110 2PY 0.00573 -0.00214 0.00242 -0.01405 0.00668 111 2PZ -0.00195 0.00043 -0.00434 -0.00165 -0.00139 112 3S 0.00896 -0.00822 -0.00378 -0.01776 0.00459 113 3PX -0.00120 -0.00162 0.00483 0.00293 -0.00020 114 3PY 0.00487 -0.00139 0.00302 0.00094 0.00137 115 3PZ -0.00361 -0.00065 -0.00273 0.00636 -0.00204 116 4XX -0.00103 0.00025 0.00042 0.00336 -0.00019 117 4YY 0.00039 0.00001 0.00033 0.00022 -0.00023 118 4ZZ 0.00069 0.00003 -0.00072 -0.00327 0.00055 119 4XY -0.00034 0.00019 -0.00018 -0.00169 0.00040 120 4XZ 0.00008 0.00025 0.00028 0.00121 -0.00015 121 4YZ -0.00017 0.00019 0.00010 0.00112 -0.00082 122 16 C 1S -0.00345 -0.00187 0.00258 0.00539 -0.00030 123 2S 0.00573 0.00242 -0.00294 -0.00580 -0.00006 124 2PX 0.02348 0.00795 -0.01053 -0.07125 0.00991 125 2PY 0.00268 0.00004 0.00059 0.00959 0.00051 126 2PZ 0.01990 0.00648 -0.01229 -0.05800 0.00390 127 3S 0.02107 0.00866 -0.01814 -0.02966 0.00379 128 3PX 0.02169 0.00266 -0.01078 -0.04833 0.00682 129 3PY 0.00437 0.00226 0.00638 0.01518 0.00111 130 3PZ 0.01415 0.01073 -0.00846 -0.04246 0.00411 131 4XX -0.00054 -0.00022 -0.00045 -0.00159 -0.00057 132 4YY 0.00044 -0.00038 0.00045 -0.00019 0.00071 133 4ZZ -0.00098 0.00006 0.00082 0.00257 -0.00045 134 4XY 0.00102 -0.00043 0.00013 -0.00072 0.00025 135 4XZ 0.00023 0.00046 -0.00011 -0.00285 0.00032 136 4YZ 0.00102 0.00042 -0.00011 -0.00142 0.00083 137 17 C 1S -0.00907 0.00138 -0.00461 0.01482 -0.00892 138 2S 0.01964 -0.00339 0.00879 -0.02928 0.01558 139 2PX 0.02854 -0.00154 0.00615 -0.02927 0.00538 140 2PY 0.01209 -0.00467 0.00910 -0.02634 0.00806 141 2PZ 0.01224 0.00528 -0.00880 -0.02022 0.01458 142 3S 0.04019 -0.00866 0.02999 -0.03595 0.02398 143 3PX 0.00955 0.00323 0.00129 -0.01619 0.00212 144 3PY 0.02404 -0.00417 0.01473 -0.01482 0.01034 145 3PZ 0.02452 0.00400 -0.00551 -0.02301 0.01402 146 4XX -0.00477 0.00028 -0.00072 0.00006 -0.00132 147 4YY 0.00147 -0.00045 -0.00008 -0.00009 -0.00013 148 4ZZ 0.00069 -0.00045 0.00035 0.00187 0.00029 149 4XY -0.00048 -0.00023 0.00059 0.00202 -0.00018 150 4XZ -0.00043 -0.00014 0.00087 0.00168 -0.00055 151 4YZ -0.00193 -0.00024 -0.00061 0.00454 -0.00043 152 18 H 1S 0.00230 0.00000 -0.00341 -0.01359 0.00162 153 2S 0.00176 0.00445 0.00076 -0.01445 0.00155 154 19 H 1S -0.00079 0.00164 0.00357 0.00824 0.00195 155 2S -0.00145 0.00416 0.01260 0.02064 0.00358 156 20 H 1S 0.01448 -0.00276 0.00625 -0.02358 0.00426 157 2S 0.00183 0.00415 -0.01445 -0.01604 -0.00305 158 21 H 1S -0.00433 0.00059 0.00197 0.01717 -0.00140 159 2S -0.01106 0.00185 0.00603 0.03355 -0.00441 160 22 O 1S 0.00414 -0.00137 0.00133 -0.00161 0.00120 161 2S -0.00773 0.00301 -0.00112 -0.00382 0.00054 162 2PX -0.01999 0.00290 -0.00121 0.02139 -0.00144 163 2PY -0.00015 0.00234 0.00320 0.04255 -0.01662 164 2PZ -0.00691 -0.00119 0.00939 0.04314 -0.01324 165 3S -0.03289 0.00844 -0.01486 0.01908 -0.01660 166 3PX -0.02033 0.00157 -0.00386 0.02120 -0.00604 167 3PY 0.00210 0.00060 0.00347 0.02861 -0.00979 168 3PZ -0.00402 -0.00126 0.00928 0.03300 -0.00801 169 4XX 0.00175 -0.00010 0.00099 -0.00092 0.00107 170 4YY 0.00054 -0.00023 0.00054 -0.00337 0.00111 171 4ZZ 0.00021 0.00013 0.00100 -0.00053 -0.00004 172 4XY 0.00099 -0.00042 0.00011 -0.00078 -0.00006 173 4XZ 0.00046 -0.00006 0.00004 0.00109 -0.00001 174 4YZ -0.00031 -0.00002 -0.00041 -0.00068 0.00032 175 23 O 1S -0.00034 0.00026 -0.00049 -0.00425 0.00121 176 2S 0.00140 -0.00007 0.00057 0.01043 -0.00320 177 2PX -0.00959 -0.00578 0.00505 0.04161 -0.00467 178 2PY -0.00093 -0.00275 0.00170 0.01330 -0.00929 179 2PZ -0.00853 -0.00257 0.00624 0.03621 -0.00170 180 3S 0.00351 -0.00366 0.00457 0.01265 -0.00274 181 3PX -0.00789 -0.00665 0.00575 0.03328 -0.00318 182 3PY -0.00137 -0.00180 0.00081 0.00877 -0.00709 183 3PZ -0.00970 -0.00196 0.00541 0.03587 -0.00267 184 4XX 0.00052 0.00043 -0.00041 -0.00100 0.00015 185 4YY 0.00017 -0.00004 -0.00027 0.00005 -0.00019 186 4ZZ -0.00016 0.00031 -0.00001 0.00059 0.00019 187 4XY -0.00023 -0.00004 0.00008 0.00158 -0.00022 188 4XZ 0.00002 0.00011 0.00004 -0.00062 0.00009 189 4YZ 0.00014 0.00004 0.00014 0.00032 0.00014 76 77 78 79 80 76 3PY 0.08648 77 3PZ 0.00037 0.08271 78 4XX 0.00321 0.00536 0.00153 79 4YY -0.00595 0.00046 -0.00038 0.00127 80 4ZZ 0.00452 -0.00689 -0.00058 -0.00033 0.00155 81 4XY 0.00086 0.00023 0.00036 -0.00020 -0.00014 82 4XZ 0.00062 -0.00156 0.00030 -0.00004 -0.00018 83 4YZ -0.00014 0.00661 0.00044 0.00014 -0.00057 84 10 C 1S 0.01267 -0.00170 0.00223 -0.00706 0.00202 85 2S -0.03969 0.00501 -0.00518 0.01217 -0.00493 86 2PX -0.01801 0.00159 0.00023 0.00035 0.00073 87 2PY -0.14597 -0.00359 -0.00784 0.00836 -0.00793 88 2PZ 0.00875 -0.00562 -0.00090 0.00006 0.00004 89 3S -0.02502 0.00728 -0.00731 0.01379 -0.00396 90 3PX -0.00887 0.00135 -0.00033 0.00054 0.00035 91 3PY -0.06562 -0.00596 -0.00388 0.00456 -0.00349 92 3PZ 0.00598 -0.00517 -0.00074 -0.00020 0.00062 93 4XX 0.00388 -0.00074 0.00007 -0.00014 0.00032 94 4YY -0.00456 -0.00020 -0.00013 -0.00008 -0.00021 95 4ZZ 0.00349 0.00061 0.00032 -0.00021 0.00015 96 4XY 0.00041 0.00005 0.00030 -0.00009 -0.00014 97 4XZ -0.00122 0.00024 -0.00001 0.00009 -0.00002 98 4YZ 0.00012 0.00525 0.00040 0.00006 -0.00049 99 11 H 1S 0.04104 -0.11151 -0.00846 -0.00539 0.01400 100 2S 0.03523 -0.09960 -0.00909 -0.00364 0.01435 101 12 H 1S 0.01113 -0.00304 -0.00127 0.00262 0.00140 102 2S 0.01664 -0.01157 -0.00072 -0.00058 0.00308 103 13 H 1S 0.01644 0.01653 0.00176 0.00198 -0.00106 104 2S 0.02245 0.02270 0.00410 -0.00144 -0.00102 105 14 H 1S 0.04161 0.03863 0.01137 -0.00571 -0.00523 106 2S 0.03105 0.03302 0.01196 -0.00452 -0.00596 107 15 C 1S 0.00143 0.00029 -0.00013 -0.00003 0.00000 108 2S -0.00414 -0.00004 0.00034 -0.00015 -0.00003 109 2PX -0.00674 -0.00225 0.00069 -0.00023 -0.00040 110 2PY -0.00265 0.00127 0.00076 0.00011 -0.00028 111 2PZ -0.00024 -0.00603 -0.00068 -0.00005 0.00037 112 3S -0.00901 -0.00191 0.00058 -0.00022 -0.00026 113 3PX -0.00047 0.00334 0.00017 0.00021 -0.00035 114 3PY -0.00281 0.00266 0.00069 -0.00012 -0.00055 115 3PZ 0.00047 0.00138 -0.00120 0.00021 0.00100 116 4XX 0.00089 0.00137 -0.00018 0.00010 0.00015 117 4YY 0.00006 0.00035 0.00006 -0.00003 -0.00004 118 4ZZ -0.00064 -0.00178 0.00012 -0.00006 -0.00010 119 4XY 0.00054 0.00047 -0.00009 0.00005 0.00012 120 4XZ 0.00047 0.00038 0.00001 -0.00001 0.00000 121 4YZ 0.00025 0.00109 -0.00013 0.00003 0.00009 122 16 C 1S -0.00112 0.00190 -0.00015 -0.00001 -0.00027 123 2S 0.00047 -0.00199 0.00014 -0.00002 0.00057 124 2PX 0.00242 -0.01337 0.00216 -0.00136 -0.00004 125 2PY 0.00511 -0.00238 -0.00130 0.00090 0.00029 126 2PZ -0.00426 -0.01364 0.00081 -0.00064 0.00026 127 3S 0.00863 -0.01112 0.00005 0.00021 0.00039 128 3PX -0.00201 -0.00969 0.00079 -0.00064 0.00054 129 3PY 0.00687 0.00376 0.00005 0.00069 -0.00089 130 3PZ 0.00099 -0.00876 0.00097 -0.00082 0.00009 131 4XX -0.00036 -0.00028 -0.00007 0.00003 -0.00001 132 4YY -0.00028 0.00005 0.00008 -0.00002 -0.00004 133 4ZZ 0.00045 0.00081 -0.00008 0.00002 0.00005 134 4XY -0.00113 -0.00014 0.00034 -0.00013 -0.00023 135 4XZ 0.00107 -0.00056 -0.00009 0.00005 0.00006 136 4YZ -0.00020 -0.00043 0.00039 -0.00016 -0.00020 137 17 C 1S 0.00357 -0.00379 -0.00134 0.00011 0.00044 138 2S -0.00582 0.00553 0.00210 -0.00032 -0.00091 139 2PX -0.02111 0.00129 0.00798 -0.00331 -0.00472 140 2PY -0.00950 0.01047 0.00209 -0.00077 -0.00113 141 2PZ -0.00532 -0.01496 0.00620 -0.00229 -0.00328 142 3S -0.01970 0.01137 0.00526 -0.00183 -0.00262 143 3PX -0.01007 0.00053 0.00449 -0.00226 -0.00249 144 3PY -0.00402 0.00729 0.00260 -0.00015 -0.00241 145 3PZ -0.00757 -0.00851 0.00461 -0.00180 -0.00212 146 4XX -0.00019 -0.00203 0.00011 -0.00009 -0.00014 147 4YY -0.00015 0.00025 -0.00009 0.00008 0.00002 148 4ZZ 0.00027 0.00152 -0.00007 0.00007 0.00009 149 4XY -0.00059 0.00083 0.00009 0.00004 -0.00011 150 4XZ -0.00079 -0.00064 0.00039 -0.00014 -0.00034 151 4YZ 0.00078 -0.00013 -0.00010 0.00009 0.00001 152 18 H 1S -0.00299 -0.00783 0.00035 -0.00029 -0.00032 153 2S 0.00018 -0.01053 0.00134 -0.00047 -0.00133 154 19 H 1S 0.00039 0.00389 0.00136 -0.00062 -0.00044 155 2S 0.00126 0.00845 0.00240 -0.00078 -0.00158 156 20 H 1S -0.00588 0.01185 -0.00021 0.00006 0.00055 157 2S 0.00170 0.00293 -0.00285 0.00052 0.00288 158 21 H 1S 0.00453 0.00619 -0.00076 0.00041 0.00057 159 2S 0.00888 0.01147 -0.00152 0.00085 0.00091 160 22 O 1S -0.00393 0.00017 0.00050 -0.00002 -0.00035 161 2S 0.00852 -0.00041 -0.00096 0.00017 0.00085 162 2PX 0.01610 0.02101 -0.00466 0.00196 0.00403 163 2PY 0.00364 0.00731 -0.00041 -0.00047 -0.00049 164 2PZ 0.00752 0.03874 -0.00284 0.00139 0.00259 165 3S 0.01504 -0.00409 -0.00305 0.00000 0.00217 166 3PX 0.01186 0.01550 -0.00405 0.00152 0.00324 167 3PY 0.00185 0.00514 -0.00008 -0.00027 -0.00050 168 3PZ 0.00797 0.02942 -0.00276 0.00145 0.00224 169 4XX -0.00032 0.00081 0.00026 -0.00006 -0.00013 170 4YY -0.00052 -0.00018 0.00005 0.00004 0.00001 171 4ZZ 0.00003 0.00022 -0.00003 0.00002 0.00000 172 4XY -0.00081 -0.00057 0.00018 -0.00007 -0.00016 173 4XZ -0.00009 0.00006 0.00012 -0.00002 -0.00009 174 4YZ -0.00006 -0.00145 0.00002 0.00000 -0.00006 175 23 O 1S 0.00173 -0.00038 -0.00011 0.00001 0.00008 176 2S -0.00463 0.00061 0.00039 -0.00012 -0.00030 177 2PX -0.00575 0.00654 -0.00058 0.00045 0.00017 178 2PY -0.00787 0.00619 0.00000 -0.00020 -0.00044 179 2PZ 0.00515 0.00345 -0.00092 0.00033 0.00053 180 3S -0.00557 0.00330 0.00014 0.00006 -0.00011 181 3PX -0.00439 0.00568 -0.00048 0.00043 0.00002 182 3PY -0.00598 0.00458 -0.00010 -0.00023 -0.00010 183 3PZ 0.00391 0.00403 -0.00081 0.00033 0.00037 184 4XX 0.00019 -0.00023 0.00003 -0.00003 0.00003 185 4YY -0.00057 0.00006 0.00004 -0.00003 -0.00004 186 4ZZ 0.00031 -0.00016 0.00007 -0.00003 -0.00006 187 4XY -0.00009 0.00011 -0.00005 0.00003 0.00003 188 4XZ 0.00026 -0.00007 -0.00002 0.00001 0.00001 189 4YZ 0.00002 -0.00001 0.00005 -0.00004 -0.00002 81 82 83 84 85 81 4XY 0.00088 82 4XZ 0.00052 0.00075 83 4YZ -0.00002 -0.00012 0.00093 84 10 C 1S 0.00025 0.00007 -0.00015 2.05114 85 2S -0.00024 -0.00026 0.00012 -0.05361 0.30652 86 2PX -0.01113 -0.00051 -0.00061 -0.00133 0.00037 87 2PY 0.00019 0.00091 -0.00023 0.00127 0.00120 88 2PZ -0.00059 0.00007 -0.01138 0.00062 0.00120 89 3S -0.00016 -0.00043 0.00056 -0.19023 0.28650 90 3PX -0.00577 -0.00070 -0.00027 0.00148 0.00353 91 3PY 0.00040 0.00122 0.00011 -0.00041 -0.00368 92 3PZ -0.00005 0.00024 -0.00525 0.00095 -0.00436 93 4XX -0.00030 -0.00001 -0.00040 -0.01674 -0.00252 94 4YY 0.00009 0.00009 -0.00006 -0.01539 -0.00534 95 4ZZ 0.00014 -0.00002 0.00049 -0.01741 -0.00107 96 4XY 0.00070 0.00045 0.00010 0.00110 -0.00207 97 4XZ -0.00045 -0.00004 0.00008 -0.00077 0.00193 98 4YZ 0.00010 -0.00008 0.00081 -0.00087 0.00158 99 11 H 1S -0.00040 0.00150 -0.01016 0.00779 -0.01968 100 2S -0.00122 0.00023 -0.00935 0.00888 -0.01988 101 12 H 1S -0.00739 -0.00125 -0.00336 -0.05153 0.10009 102 2S -0.00693 -0.00134 -0.00364 -0.00653 0.02098 103 13 H 1S 0.00105 -0.00032 0.00799 -0.05206 0.10035 104 2S 0.00161 0.00009 0.00790 -0.00590 0.02011 105 14 H 1S 0.00928 0.00900 0.00338 0.00852 -0.02103 106 2S 0.00843 0.00805 0.00346 0.01135 -0.02444 107 15 C 1S 0.00003 -0.00014 0.00001 -0.00050 0.00072 108 2S -0.00002 0.00021 -0.00010 0.00125 -0.00252 109 2PX 0.00002 0.00037 -0.00021 0.00154 -0.00266 110 2PY 0.00032 0.00044 0.00010 -0.00171 0.00228 111 2PZ -0.00006 -0.00027 0.00000 -0.00016 0.00005 112 3S -0.00003 0.00046 -0.00017 0.00261 -0.00512 113 3PX 0.00000 0.00005 -0.00003 -0.00080 0.00209 114 3PY 0.00032 0.00031 0.00010 -0.00059 0.00136 115 3PZ -0.00006 -0.00041 0.00023 -0.00060 0.00082 116 4XX 0.00000 -0.00008 0.00004 -0.00037 0.00088 117 4YY 0.00000 0.00004 0.00002 0.00012 -0.00037 118 4ZZ 0.00000 0.00004 -0.00006 0.00018 -0.00042 119 4XY -0.00003 0.00000 0.00001 -0.00010 -0.00010 120 4XZ 0.00000 -0.00001 0.00001 -0.00004 -0.00002 121 4YZ -0.00001 -0.00004 0.00003 0.00000 0.00018 122 16 C 1S -0.00001 -0.00024 0.00004 -0.00282 0.00429 123 2S -0.00017 0.00035 -0.00007 0.00530 -0.00871 124 2PX 0.00015 0.00178 -0.00057 0.00766 -0.02176 125 2PY 0.00033 0.00015 0.00098 -0.00346 0.00703 126 2PZ 0.00055 0.00112 -0.00037 0.00189 -0.00371 127 3S -0.00078 0.00156 -0.00091 0.00795 -0.01997 128 3PX 0.00059 0.00110 -0.00035 0.00607 -0.00665 129 3PY 0.00063 0.00030 0.00092 -0.00509 0.00814 130 3PZ -0.00012 0.00111 -0.00029 0.00170 -0.01191 131 4XX 0.00012 -0.00002 -0.00003 -0.00112 0.00192 132 4YY -0.00003 0.00004 0.00003 0.00020 -0.00095 133 4ZZ -0.00005 -0.00008 0.00002 -0.00020 -0.00010 134 4XY 0.00006 0.00009 -0.00005 0.00013 -0.00022 135 4XZ 0.00001 0.00001 0.00000 0.00002 -0.00014 136 4YZ 0.00001 0.00009 -0.00009 0.00081 -0.00141 137 17 C 1S -0.00041 -0.00074 -0.00007 -0.00147 0.00288 138 2S 0.00076 0.00167 0.00038 0.00216 -0.00502 139 2PX 0.00078 0.00244 -0.00058 0.00951 -0.01923 140 2PY 0.00055 0.00078 -0.00038 0.00004 -0.00009 141 2PZ 0.00024 0.00104 -0.00108 0.00801 -0.01749 142 3S 0.00148 0.00188 0.00097 0.00836 -0.01223 143 3PX 0.00010 0.00151 -0.00039 0.00684 -0.01836 144 3PY 0.00074 0.00139 0.00053 0.00003 -0.00214 145 3PZ 0.00069 0.00122 -0.00069 0.00723 -0.01044 146 4XX -0.00014 -0.00015 -0.00011 -0.00010 0.00008 147 4YY 0.00000 0.00006 0.00005 0.00000 0.00020 148 4ZZ 0.00006 -0.00003 0.00000 -0.00047 0.00086 149 4XY -0.00003 0.00000 0.00003 -0.00011 0.00063 150 4XZ -0.00001 -0.00002 -0.00004 0.00025 -0.00036 151 4YZ -0.00008 -0.00013 0.00001 -0.00021 0.00043 152 18 H 1S 0.00000 0.00013 -0.00025 0.00091 -0.00183 153 2S 0.00007 0.00033 -0.00046 0.00033 -0.00042 154 19 H 1S -0.00035 0.00006 -0.00025 0.00472 -0.01028 155 2S 0.00002 0.00012 0.00043 0.00063 -0.00561 156 20 H 1S 0.00055 0.00099 0.00022 -0.00067 0.00220 157 2S 0.00005 0.00005 -0.00053 -0.00224 0.00626 158 21 H 1S -0.00003 -0.00036 0.00021 -0.00161 0.00346 159 2S -0.00005 -0.00075 0.00040 -0.00380 0.00821 160 22 O 1S 0.00018 0.00015 -0.00006 0.00001 0.00064 161 2S -0.00032 -0.00024 0.00018 0.00015 -0.00147 162 2PX -0.00041 -0.00146 0.00062 -0.00445 0.00826 163 2PY -0.00003 -0.00040 0.00048 0.00088 0.00102 164 2PZ -0.00015 -0.00075 0.00132 -0.00385 0.00808 165 3S -0.00120 -0.00098 -0.00017 -0.00038 -0.00485 166 3PX -0.00049 -0.00119 0.00035 -0.00405 0.00660 167 3PY 0.00005 -0.00023 0.00031 0.00054 0.00140 168 3PZ -0.00003 -0.00070 0.00117 -0.00406 0.00892 169 4XX 0.00006 0.00008 0.00002 0.00023 -0.00036 170 4YY 0.00000 0.00002 0.00002 0.00008 0.00001 171 4ZZ 0.00001 -0.00003 0.00004 -0.00005 0.00035 172 4XY 0.00002 0.00005 -0.00002 0.00014 -0.00018 173 4XZ 0.00001 0.00001 -0.00001 0.00001 0.00003 174 4YZ -0.00001 0.00000 -0.00003 0.00000 -0.00002 175 23 O 1S -0.00018 0.00001 -0.00005 0.00064 -0.00193 176 2S 0.00041 0.00003 -0.00003 -0.00176 0.00366 177 2PX 0.00040 -0.00074 0.00015 -0.00403 0.01288 178 2PY 0.00005 -0.00021 -0.00010 0.00155 0.00304 179 2PZ -0.00015 -0.00043 0.00048 -0.00060 -0.00015 180 3S 0.00126 -0.00011 0.00072 -0.00203 0.01350 181 3PX 0.00041 -0.00065 0.00030 -0.00294 0.01177 182 3PY 0.00009 -0.00022 -0.00002 0.00148 0.00235 183 3PZ -0.00027 -0.00050 0.00030 -0.00117 0.00057 184 4XX -0.00002 0.00003 -0.00004 0.00011 -0.00083 185 4YY -0.00001 0.00002 -0.00005 -0.00011 -0.00040 186 4ZZ -0.00002 0.00000 -0.00005 -0.00029 -0.00036 187 4XY 0.00003 -0.00003 0.00001 -0.00011 0.00077 188 4XZ -0.00002 0.00001 0.00001 -0.00009 -0.00010 189 4YZ 0.00000 0.00002 -0.00001 0.00007 -0.00040 86 87 88 89 90 86 2PX 0.39665 87 2PY -0.00231 0.38323 88 2PZ 0.00648 0.00316 0.39949 89 3S -0.03194 0.00216 0.02232 0.32369 90 3PX 0.18779 -0.00202 0.00484 -0.01636 0.09297 91 3PY -0.00914 0.17345 -0.00027 0.00063 -0.00427 92 3PZ -0.00084 0.00158 0.17746 0.01081 -0.00153 93 4XX 0.00968 -0.00853 0.01360 -0.00064 0.00503 94 4YY -0.00102 0.01551 0.00044 -0.00522 -0.00066 95 4ZZ -0.00427 -0.01054 -0.01668 -0.00056 -0.00221 96 4XY -0.01296 0.00022 -0.00087 -0.00178 -0.00629 97 4XZ 0.01518 -0.00018 -0.00313 0.00069 0.00694 98 4YZ -0.00097 -0.00025 -0.01425 0.00149 -0.00055 99 11 H 1S 0.00478 -0.02939 0.02209 -0.02394 0.00125 100 2S 0.01572 -0.05577 0.03789 -0.01485 0.00736 101 12 H 1S 0.23311 -0.08004 0.09907 0.08408 0.11313 102 2S 0.21096 -0.06609 0.08889 0.00467 0.10196 103 13 H 1S -0.02433 -0.08978 -0.25005 0.08369 -0.01203 104 2S -0.02777 -0.07905 -0.23138 0.00273 -0.01547 105 14 H 1S -0.02096 -0.02621 -0.01110 -0.03283 -0.01851 106 2S -0.02962 -0.05049 -0.02453 -0.04052 -0.02194 107 15 C 1S -0.00123 -0.00126 0.00031 0.00435 -0.00141 108 2S 0.00340 0.00219 -0.00057 -0.01041 0.00228 109 2PX 0.00328 0.00234 0.00015 -0.01859 0.00182 110 2PY -0.00572 -0.00213 -0.00242 0.01405 -0.00667 111 2PZ -0.00195 -0.00044 -0.00434 -0.00166 -0.00139 112 3S 0.00896 0.00823 -0.00378 -0.01775 0.00458 113 3PX -0.00120 0.00162 0.00483 0.00293 -0.00020 114 3PY -0.00487 -0.00139 -0.00302 -0.00094 -0.00136 115 3PZ -0.00361 0.00064 -0.00274 0.00634 -0.00204 116 4XX -0.00103 -0.00025 0.00042 0.00336 -0.00019 117 4YY 0.00039 -0.00001 0.00033 0.00023 -0.00023 118 4ZZ 0.00069 -0.00003 -0.00072 -0.00327 0.00055 119 4XY 0.00034 0.00018 0.00018 0.00169 -0.00040 120 4XZ 0.00008 -0.00025 0.00028 0.00121 -0.00015 121 4YZ 0.00017 0.00019 -0.00010 -0.00112 0.00082 122 16 C 1S -0.00906 -0.00138 -0.00461 0.01479 -0.00890 123 2S 0.01961 0.00338 0.00879 -0.02923 0.01554 124 2PX 0.02852 0.00154 0.00616 -0.02925 0.00537 125 2PY -0.01209 -0.00467 -0.00909 0.02634 -0.00805 126 2PZ 0.01223 -0.00528 -0.00878 -0.02021 0.01457 127 3S 0.04010 0.00869 0.02997 -0.03589 0.02392 128 3PX 0.00956 -0.00322 0.00133 -0.01618 0.00211 129 3PY -0.02404 -0.00414 -0.01474 0.01482 -0.01033 130 3PZ 0.02447 -0.00399 -0.00552 -0.02299 0.01400 131 4XX -0.00476 -0.00028 -0.00072 0.00006 -0.00132 132 4YY 0.00146 0.00045 -0.00008 -0.00008 -0.00013 133 4ZZ 0.00069 0.00045 0.00035 0.00187 0.00029 134 4XY 0.00048 -0.00023 -0.00059 -0.00202 0.00018 135 4XZ -0.00043 0.00014 0.00087 0.00168 -0.00055 136 4YZ 0.00193 -0.00024 0.00061 -0.00454 0.00042 137 17 C 1S -0.00345 0.00187 0.00258 0.00536 -0.00028 138 2S 0.00572 -0.00241 -0.00295 -0.00577 -0.00008 139 2PX 0.02347 -0.00793 -0.01052 -0.07121 0.00994 140 2PY -0.00268 0.00007 -0.00059 -0.00956 -0.00052 141 2PZ 0.01989 -0.00645 -0.01227 -0.05794 0.00389 142 3S 0.02107 -0.00866 -0.01815 -0.02963 0.00380 143 3PX 0.02168 -0.00266 -0.01076 -0.04829 0.00683 144 3PY -0.00439 0.00231 -0.00640 -0.01515 -0.00112 145 3PZ 0.01416 -0.01071 -0.00844 -0.04241 0.00412 146 4XX -0.00053 0.00021 -0.00045 -0.00159 -0.00057 147 4YY 0.00044 0.00038 0.00045 -0.00019 0.00071 148 4ZZ -0.00099 -0.00006 0.00082 0.00257 -0.00045 149 4XY -0.00102 -0.00043 -0.00013 0.00072 -0.00025 150 4XZ 0.00023 -0.00046 -0.00011 -0.00285 0.00032 151 4YZ -0.00102 0.00042 0.00011 0.00142 -0.00083 152 18 H 1S 0.00230 0.00000 -0.00341 -0.01359 0.00162 153 2S 0.00176 -0.00445 0.00077 -0.01443 0.00157 154 19 H 1S 0.01447 0.00276 0.00624 -0.02355 0.00424 155 2S 0.00182 -0.00414 -0.01447 -0.01600 -0.00306 156 20 H 1S -0.00080 -0.00163 0.00356 0.00826 0.00194 157 2S -0.00143 -0.00417 0.01262 0.02064 0.00358 158 21 H 1S -0.00432 -0.00059 0.00196 0.01715 -0.00140 159 2S -0.01104 -0.00185 0.00602 0.03353 -0.00441 160 22 O 1S -0.00034 -0.00026 -0.00049 -0.00425 0.00122 161 2S 0.00140 0.00007 0.00058 0.01042 -0.00321 162 2PX -0.00958 0.00576 0.00505 0.04158 -0.00472 163 2PY 0.00093 -0.00276 -0.00171 -0.01336 0.00931 164 2PZ -0.00853 0.00255 0.00622 0.03615 -0.00171 165 3S 0.00351 0.00363 0.00458 0.01262 -0.00274 166 3PX -0.00788 0.00663 0.00575 0.03326 -0.00321 167 3PY 0.00138 -0.00180 -0.00082 -0.00881 0.00710 168 3PZ -0.00970 0.00195 0.00539 0.03582 -0.00268 169 4XX 0.00052 -0.00043 -0.00041 -0.00100 0.00015 170 4YY 0.00017 0.00004 -0.00027 0.00005 -0.00019 171 4ZZ -0.00016 -0.00031 -0.00001 0.00059 0.00019 172 4XY 0.00023 -0.00004 -0.00008 -0.00158 0.00022 173 4XZ 0.00002 -0.00011 0.00004 -0.00062 0.00010 174 4YZ -0.00014 0.00004 -0.00014 -0.00032 -0.00014 175 23 O 1S 0.00414 0.00136 0.00133 -0.00161 0.00119 176 2S -0.00772 -0.00301 -0.00112 -0.00384 0.00056 177 2PX -0.01997 -0.00289 -0.00121 0.02139 -0.00145 178 2PY 0.00016 0.00235 -0.00320 -0.04256 0.01661 179 2PZ -0.00692 0.00118 0.00936 0.04310 -0.01324 180 3S -0.03283 -0.00842 -0.01485 0.01904 -0.01655 181 3PX -0.02030 -0.00157 -0.00386 0.02119 -0.00603 182 3PY -0.00209 0.00060 -0.00347 -0.02862 0.00979 183 3PZ -0.00404 0.00125 0.00925 0.03297 -0.00802 184 4XX 0.00175 0.00010 0.00099 -0.00092 0.00107 185 4YY 0.00053 0.00023 0.00054 -0.00336 0.00111 186 4ZZ 0.00021 -0.00013 0.00100 -0.00052 -0.00004 187 4XY -0.00099 -0.00041 -0.00011 0.00078 0.00006 188 4XZ 0.00046 0.00006 0.00004 0.00109 0.00000 189 4YZ 0.00031 -0.00002 0.00041 0.00068 -0.00032 91 92 93 94 95 91 3PY 0.08647 92 3PZ -0.00038 0.08270 93 4XX -0.00320 0.00536 0.00153 94 4YY 0.00595 0.00045 -0.00038 0.00127 95 4ZZ -0.00452 -0.00689 -0.00058 -0.00033 0.00155 96 4XY 0.00085 -0.00023 -0.00036 0.00020 0.00014 97 4XZ -0.00062 -0.00154 0.00030 -0.00004 -0.00018 98 4YZ -0.00015 -0.00661 -0.00044 -0.00014 0.00057 99 11 H 1S -0.01644 0.01655 0.00176 0.00198 -0.00106 100 2S -0.02244 0.02273 0.00411 -0.00145 -0.00102 101 12 H 1S -0.04153 0.03871 0.01137 -0.00572 -0.00522 102 2S -0.03097 0.03309 0.01196 -0.00453 -0.00595 103 13 H 1S -0.04107 -0.11150 -0.00846 -0.00538 0.01400 104 2S -0.03527 -0.09959 -0.00909 -0.00363 0.01434 105 14 H 1S -0.01113 -0.00304 -0.00127 0.00263 0.00140 106 2S -0.01664 -0.01157 -0.00072 -0.00057 0.00307 107 15 C 1S -0.00143 0.00029 -0.00013 -0.00003 0.00000 108 2S 0.00414 -0.00005 0.00034 -0.00015 -0.00003 109 2PX 0.00675 -0.00225 0.00069 -0.00023 -0.00040 110 2PY -0.00264 -0.00127 -0.00076 -0.00011 0.00028 111 2PZ 0.00023 -0.00602 -0.00068 -0.00005 0.00037 112 3S 0.00902 -0.00191 0.00058 -0.00022 -0.00026 113 3PX 0.00047 0.00333 0.00017 0.00021 -0.00035 114 3PY -0.00281 -0.00265 -0.00069 0.00012 0.00055 115 3PZ -0.00048 0.00138 -0.00120 0.00021 0.00100 116 4XX -0.00089 0.00137 -0.00018 0.00010 0.00015 117 4YY -0.00006 0.00035 0.00006 -0.00003 -0.00004 118 4ZZ 0.00064 -0.00178 0.00012 -0.00006 -0.00010 119 4XY 0.00054 -0.00047 0.00009 -0.00005 -0.00012 120 4XZ -0.00047 0.00038 0.00001 -0.00001 0.00000 121 4YZ 0.00025 -0.00108 0.00013 -0.00003 -0.00008 122 16 C 1S -0.00357 -0.00379 -0.00133 0.00011 0.00044 123 2S 0.00583 0.00553 0.00210 -0.00032 -0.00090 124 2PX 0.02111 0.00129 0.00798 -0.00331 -0.00471 125 2PY -0.00950 -0.01044 -0.00209 0.00078 0.00113 126 2PZ 0.00534 -0.01492 0.00620 -0.00229 -0.00328 127 3S 0.01972 0.01135 0.00526 -0.00183 -0.00262 128 3PX 0.01009 0.00054 0.00450 -0.00226 -0.00249 129 3PY -0.00401 -0.00729 -0.00260 0.00016 0.00241 130 3PZ 0.00759 -0.00851 0.00461 -0.00180 -0.00212 131 4XX 0.00019 -0.00203 0.00011 -0.00009 -0.00014 132 4YY 0.00014 0.00025 -0.00009 0.00008 0.00002 133 4ZZ -0.00027 0.00152 -0.00007 0.00007 0.00009 134 4XY -0.00059 -0.00083 -0.00009 -0.00004 0.00011 135 4XZ 0.00079 -0.00064 0.00039 -0.00014 -0.00034 136 4YZ 0.00078 0.00013 0.00010 -0.00009 -0.00001 137 17 C 1S 0.00111 0.00191 -0.00015 -0.00001 -0.00027 138 2S -0.00046 -0.00200 0.00014 -0.00002 0.00057 139 2PX -0.00241 -0.01338 0.00215 -0.00135 -0.00004 140 2PY 0.00513 0.00238 0.00130 -0.00089 -0.00030 141 2PZ 0.00429 -0.01363 0.00081 -0.00064 0.00026 142 3S -0.00863 -0.01112 0.00005 0.00021 0.00039 143 3PX 0.00202 -0.00968 0.00079 -0.00064 0.00054 144 3PY 0.00690 -0.00377 -0.00005 -0.00069 0.00089 145 3PZ -0.00096 -0.00875 0.00097 -0.00082 0.00009 146 4XX 0.00036 -0.00028 -0.00007 0.00003 -0.00001 147 4YY 0.00028 0.00005 0.00008 -0.00002 -0.00004 148 4ZZ -0.00045 0.00081 -0.00008 0.00002 0.00005 149 4XY -0.00112 0.00014 -0.00034 0.00013 0.00023 150 4XZ -0.00107 -0.00056 -0.00009 0.00005 0.00006 151 4YZ -0.00020 0.00043 -0.00039 0.00016 0.00020 152 18 H 1S 0.00300 -0.00782 0.00035 -0.00029 -0.00032 153 2S -0.00017 -0.01052 0.00134 -0.00047 -0.00133 154 19 H 1S 0.00589 0.01182 -0.00021 0.00006 0.00055 155 2S -0.00169 0.00289 -0.00285 0.00052 0.00287 156 20 H 1S -0.00038 0.00389 0.00136 -0.00062 -0.00044 157 2S -0.00127 0.00846 0.00241 -0.00078 -0.00158 158 21 H 1S -0.00453 0.00619 -0.00076 0.00041 0.00057 159 2S -0.00889 0.01146 -0.00152 0.00085 0.00091 160 22 O 1S -0.00172 -0.00038 -0.00011 0.00001 0.00008 161 2S 0.00462 0.00061 0.00040 -0.00012 -0.00030 162 2PX 0.00574 0.00655 -0.00057 0.00045 0.00016 163 2PY -0.00788 -0.00617 0.00000 0.00020 0.00044 164 2PZ -0.00518 0.00343 -0.00092 0.00033 0.00053 165 3S 0.00554 0.00331 0.00014 0.00006 -0.00011 166 3PX 0.00439 0.00569 -0.00048 0.00042 0.00002 167 3PY -0.00598 -0.00458 0.00011 0.00023 0.00010 168 3PZ -0.00393 0.00402 -0.00081 0.00033 0.00037 169 4XX -0.00019 -0.00023 0.00003 -0.00003 0.00003 170 4YY 0.00057 0.00005 0.00004 -0.00003 -0.00004 171 4ZZ -0.00031 -0.00016 0.00007 -0.00003 -0.00006 172 4XY -0.00009 -0.00012 0.00005 -0.00003 -0.00003 173 4XZ -0.00026 -0.00008 -0.00002 0.00001 0.00001 174 4YZ 0.00003 0.00001 -0.00005 0.00004 0.00002 175 23 O 1S 0.00393 0.00017 0.00050 -0.00002 -0.00035 176 2S -0.00852 -0.00041 -0.00096 0.00017 0.00085 177 2PX -0.01609 0.02101 -0.00466 0.00196 0.00403 178 2PY 0.00367 -0.00732 0.00042 0.00047 0.00049 179 2PZ -0.00755 0.03869 -0.00284 0.00139 0.00259 180 3S -0.01505 -0.00408 -0.00305 0.00001 0.00216 181 3PX -0.01186 0.01549 -0.00405 0.00153 0.00324 182 3PY 0.00187 -0.00515 0.00008 0.00027 0.00050 183 3PZ -0.00799 0.02938 -0.00276 0.00145 0.00224 184 4XX 0.00032 0.00081 0.00026 -0.00006 -0.00013 185 4YY 0.00052 -0.00018 0.00005 0.00004 0.00001 186 4ZZ -0.00003 0.00022 -0.00003 0.00002 0.00000 187 4XY -0.00081 0.00057 -0.00018 0.00007 0.00016 188 4XZ 0.00009 0.00006 0.00012 -0.00002 -0.00009 189 4YZ -0.00006 0.00144 -0.00002 0.00000 0.00006 96 97 98 99 100 96 4XY 0.00088 97 4XZ -0.00052 0.00075 98 4YZ -0.00002 0.00012 0.00093 99 11 H 1S -0.00105 -0.00031 -0.00799 0.21600 100 2S -0.00161 0.00010 -0.00790 0.17998 0.17434 101 12 H 1S -0.00926 0.00902 -0.00338 0.01649 0.03365 102 2S -0.00841 0.00807 -0.00346 0.02914 0.04543 103 13 H 1S 0.00040 0.00148 0.01017 -0.02861 -0.03352 104 2S 0.00121 0.00021 0.00936 -0.03352 -0.04024 105 14 H 1S 0.00739 -0.00126 0.00335 -0.02492 -0.05567 106 2S 0.00693 -0.00135 0.00364 -0.05040 -0.06341 107 15 C 1S -0.00003 -0.00014 -0.00001 0.00032 -0.00049 108 2S 0.00002 0.00021 0.00010 -0.00085 0.00186 109 2PX -0.00002 0.00037 0.00021 -0.00206 0.00051 110 2PY 0.00032 -0.00044 0.00010 -0.00340 -0.00102 111 2PZ 0.00006 -0.00027 0.00000 0.00259 -0.00022 112 3S 0.00003 0.00046 0.00017 -0.00175 0.00228 113 3PX 0.00000 0.00005 0.00003 -0.00238 -0.00191 114 3PY 0.00032 -0.00031 0.00011 -0.00355 -0.00315 115 3PZ 0.00006 -0.00041 -0.00023 0.00360 0.00554 116 4XX 0.00000 -0.00008 -0.00004 0.00046 0.00071 117 4YY 0.00000 0.00004 -0.00002 -0.00031 -0.00007 118 4ZZ 0.00000 0.00004 0.00006 -0.00010 -0.00079 119 4XY -0.00003 0.00000 0.00001 0.00047 0.00118 120 4XZ 0.00000 -0.00001 -0.00001 -0.00007 -0.00011 121 4YZ -0.00001 0.00004 0.00003 0.00027 0.00107 122 16 C 1S 0.00041 -0.00074 0.00007 -0.00115 -0.00294 123 2S -0.00076 0.00167 -0.00038 0.00135 0.00495 124 2PX -0.00078 0.00244 0.00058 0.00121 0.01095 125 2PY 0.00055 -0.00079 -0.00038 -0.00117 -0.00426 126 2PZ -0.00024 0.00104 0.00108 0.00333 0.01179 127 3S -0.00147 0.00188 -0.00097 0.00824 0.01208 128 3PX -0.00010 0.00152 0.00039 0.00183 0.01153 129 3PY 0.00074 -0.00140 0.00053 -0.00614 -0.01207 130 3PZ -0.00069 0.00122 0.00069 0.00325 0.00809 131 4XX 0.00014 -0.00015 0.00011 0.00039 0.00064 132 4YY 0.00000 0.00006 -0.00005 -0.00047 -0.00063 133 4ZZ -0.00006 -0.00003 0.00000 0.00004 -0.00006 134 4XY -0.00003 0.00000 0.00003 -0.00090 -0.00122 135 4XZ 0.00001 -0.00002 0.00004 0.00026 0.00054 136 4YZ -0.00008 0.00013 0.00001 -0.00062 -0.00115 137 17 C 1S 0.00000 -0.00024 -0.00004 0.00561 0.00225 138 2S 0.00018 0.00035 0.00007 -0.01073 -0.00495 139 2PX -0.00014 0.00177 0.00057 -0.02107 -0.01984 140 2PY 0.00033 -0.00015 0.00098 -0.00838 0.00005 141 2PZ -0.00055 0.00112 0.00037 -0.00766 -0.02341 142 3S 0.00078 0.00156 0.00092 -0.03139 -0.02351 143 3PX -0.00058 0.00110 0.00035 -0.00868 -0.01016 144 3PY 0.00063 -0.00031 0.00092 -0.01768 -0.01765 145 3PZ 0.00012 0.00111 0.00029 -0.00737 -0.01195 146 4XX -0.00012 -0.00002 0.00003 0.00062 -0.00146 147 4YY 0.00003 0.00004 -0.00003 -0.00027 0.00033 148 4ZZ 0.00005 -0.00008 -0.00002 0.00005 0.00086 149 4XY 0.00006 -0.00009 -0.00005 -0.00054 -0.00068 150 4XZ -0.00001 0.00001 0.00000 -0.00136 -0.00275 151 4YZ 0.00001 -0.00009 -0.00009 0.00052 -0.00084 152 18 H 1S 0.00000 0.00013 0.00025 -0.00002 -0.00284 153 2S -0.00007 0.00033 0.00046 -0.00306 -0.01090 154 19 H 1S -0.00055 0.00099 -0.00022 -0.00247 -0.00399 155 2S -0.00005 0.00005 0.00052 -0.00974 -0.01734 156 20 H 1S 0.00035 0.00006 0.00025 -0.00289 0.01298 157 2S -0.00002 0.00013 -0.00043 0.01710 0.03374 158 21 H 1S 0.00003 -0.00036 -0.00021 0.00167 0.00239 159 2S 0.00005 -0.00075 -0.00040 0.00247 0.00286 160 22 O 1S 0.00018 0.00001 0.00005 -0.00244 -0.00140 161 2S -0.00041 0.00003 0.00003 0.00415 0.00216 162 2PX -0.00040 -0.00074 -0.00015 0.01493 0.02743 163 2PY 0.00005 0.00021 -0.00010 -0.00162 -0.00406 164 2PZ 0.00015 -0.00043 -0.00048 0.00399 0.02763 165 3S -0.00126 -0.00011 -0.00072 0.01955 0.01453 166 3PX -0.00041 -0.00065 -0.00030 0.01455 0.02443 167 3PY 0.00009 0.00022 -0.00002 -0.00239 -0.00420 168 3PZ 0.00027 -0.00050 -0.00030 0.00246 0.02001 169 4XX 0.00002 0.00003 0.00004 -0.00118 -0.00093 170 4YY 0.00001 0.00002 0.00005 -0.00057 -0.00010 171 4ZZ 0.00002 0.00000 0.00005 -0.00054 -0.00031 172 4XY 0.00003 0.00003 0.00001 -0.00069 -0.00094 173 4XZ 0.00002 0.00001 -0.00001 -0.00032 -0.00061 174 4YZ 0.00000 -0.00002 -0.00001 0.00005 -0.00100 175 23 O 1S -0.00018 0.00016 0.00006 0.00075 0.00087 176 2S 0.00032 -0.00024 -0.00018 -0.00153 -0.00203 177 2PX 0.00041 -0.00147 -0.00062 -0.00108 -0.00528 178 2PY -0.00003 0.00040 0.00048 -0.00119 0.00152 179 2PZ 0.00015 -0.00075 -0.00133 -0.00063 -0.00529 180 3S 0.00120 -0.00099 0.00017 -0.00568 -0.00447 181 3PX 0.00049 -0.00119 -0.00036 -0.00257 -0.00619 182 3PY 0.00005 0.00023 0.00031 -0.00037 0.00247 183 3PZ 0.00003 -0.00070 -0.00117 0.00010 -0.00476 184 4XX -0.00006 0.00008 -0.00002 0.00032 0.00059 185 4YY 0.00000 0.00002 -0.00002 0.00012 0.00022 186 4ZZ -0.00001 -0.00003 -0.00004 0.00004 -0.00048 187 4XY 0.00002 -0.00005 -0.00002 0.00003 -0.00012 188 4XZ -0.00001 0.00001 0.00001 0.00008 0.00015 189 4YZ -0.00001 0.00000 -0.00003 -0.00010 -0.00020 101 102 103 104 105 101 12 H 1S 0.21404 102 2S 0.17436 0.16536 103 13 H 1S -0.02492 -0.05040 0.21600 104 2S -0.05567 -0.06341 0.17996 0.17430 105 14 H 1S -0.03163 -0.03406 0.01646 0.03360 0.21404 106 2S -0.03405 -0.03094 0.02909 0.04534 0.17435 107 15 C 1S -0.00031 -0.00120 0.00032 -0.00050 -0.00031 108 2S 0.00105 0.00378 -0.00085 0.00186 0.00105 109 2PX 0.00242 0.00918 -0.00206 0.00051 0.00242 110 2PY -0.00420 -0.00611 0.00340 0.00101 0.00420 111 2PZ -0.00262 -0.00021 0.00260 -0.00020 -0.00261 112 3S 0.00206 0.00800 -0.00175 0.00228 0.00206 113 3PX 0.00078 -0.00138 -0.00238 -0.00192 0.00077 114 3PY -0.00464 -0.00672 0.00355 0.00314 0.00464 115 3PZ -0.00496 -0.00879 0.00360 0.00555 -0.00495 116 4XX -0.00070 -0.00269 0.00046 0.00071 -0.00070 117 4YY 0.00027 0.00044 -0.00031 -0.00007 0.00027 118 4ZZ 0.00052 0.00215 -0.00010 -0.00079 0.00052 119 4XY 0.00055 0.00105 -0.00047 -0.00118 -0.00055 120 4XZ 0.00009 -0.00028 -0.00007 -0.00011 0.00009 121 4YZ 0.00047 0.00082 -0.00027 -0.00106 -0.00047 122 16 C 1S -0.00662 -0.00856 0.00560 0.00224 -0.00013 123 2S 0.01281 0.01771 -0.01071 -0.00493 -0.00033 124 2PX 0.02882 0.06543 -0.02105 -0.01981 0.00833 125 2PY -0.01031 -0.01899 0.00837 -0.00004 -0.00071 126 2PZ 0.01918 0.04303 -0.00765 -0.02337 0.00548 127 3S 0.03014 0.04595 -0.03136 -0.02348 0.00219 128 3PX 0.01475 0.03534 -0.00870 -0.01017 0.00535 129 3PY -0.01889 -0.02792 0.01767 0.01764 0.00644 130 3PZ 0.01981 0.03930 -0.00734 -0.01191 0.00555 131 4XX -0.00147 -0.00035 0.00062 -0.00146 -0.00016 132 4YY 0.00012 0.00015 -0.00027 0.00033 0.00037 133 4ZZ 0.00003 -0.00124 0.00005 0.00086 -0.00038 134 4XY -0.00014 0.00024 0.00054 0.00068 0.00126 135 4XZ 0.00094 0.00234 -0.00135 -0.00275 -0.00027 136 4YZ 0.00095 0.00230 -0.00052 0.00084 0.00132 137 17 C 1S -0.00012 -0.00080 -0.00116 -0.00294 -0.00663 138 2S -0.00035 0.00036 0.00136 0.00495 0.01282 139 2PX 0.00832 0.02879 0.00121 0.01094 0.02882 140 2PY 0.00070 0.00598 0.00116 0.00425 0.01030 141 2PZ 0.00547 0.02657 0.00332 0.01178 0.01918 142 3S 0.00218 0.00806 0.00826 0.01210 0.03018 143 3PX 0.00535 0.02056 0.00183 0.01151 0.01473 144 3PY -0.00647 -0.00282 0.00614 0.01206 0.01887 145 3PZ 0.00554 0.01912 0.00324 0.00808 0.01983 146 4XX -0.00016 0.00090 0.00039 0.00064 -0.00147 147 4YY 0.00037 0.00022 -0.00047 -0.00063 0.00013 148 4ZZ -0.00039 -0.00168 0.00004 -0.00006 0.00003 149 4XY -0.00126 -0.00296 0.00090 0.00122 0.00014 150 4XZ -0.00027 -0.00027 0.00026 0.00055 0.00094 151 4YZ -0.00132 -0.00265 0.00061 0.00115 -0.00095 152 18 H 1S 0.00147 0.00858 -0.00002 -0.00284 0.00147 153 2S 0.00573 0.01584 -0.00306 -0.01090 0.00573 154 19 H 1S 0.00413 0.00470 -0.00288 0.01296 0.00313 155 2S -0.01031 -0.01674 0.01710 0.03370 0.01016 156 20 H 1S 0.00313 0.00107 -0.00246 -0.00399 0.00413 157 2S 0.01019 0.00774 -0.00974 -0.01735 -0.01030 158 21 H 1S -0.00314 -0.01202 0.00166 0.00239 -0.00315 159 2S -0.00621 -0.02294 0.00247 0.00285 -0.00622 160 22 O 1S -0.00077 -0.00186 0.00075 0.00087 0.00273 161 2S 0.00248 0.00570 -0.00153 -0.00203 -0.00508 162 2PX -0.00215 -0.01260 -0.00109 -0.00527 -0.02055 163 2PY -0.00012 -0.00373 0.00119 -0.00150 0.00018 164 2PZ -0.00373 -0.02049 -0.00062 -0.00528 -0.01206 165 3S 0.00388 0.00792 -0.00568 -0.00446 -0.02108 166 3PX -0.00164 -0.01030 -0.00258 -0.00619 -0.01922 167 3PY 0.00063 -0.00250 0.00037 -0.00246 0.00158 168 3PZ -0.00386 -0.01888 0.00011 -0.00475 -0.00949 169 4XX 0.00007 0.00020 0.00032 0.00059 0.00136 170 4YY 0.00014 0.00048 0.00012 0.00022 0.00023 171 4ZZ 0.00022 0.00009 0.00004 -0.00048 0.00012 172 4XY 0.00010 0.00051 -0.00003 0.00012 0.00079 173 4XZ -0.00007 -0.00021 0.00008 0.00015 0.00048 174 4YZ -0.00022 -0.00011 0.00010 0.00020 0.00005 175 23 O 1S 0.00273 0.00418 -0.00244 -0.00140 -0.00077 176 2S -0.00508 -0.00823 0.00415 0.00216 0.00248 177 2PX -0.02054 -0.05011 0.01491 0.02740 -0.00217 178 2PY -0.00017 -0.00078 0.00161 0.00405 0.00012 179 2PZ -0.01207 -0.03542 0.00400 0.02760 -0.00373 180 3S -0.02107 -0.02806 0.01951 0.01450 0.00387 181 3PX -0.01921 -0.04218 0.01453 0.02439 -0.00166 182 3PY -0.00157 -0.00167 0.00238 0.00419 -0.00063 183 3PZ -0.00951 -0.03073 0.00248 0.01999 -0.00385 184 4XX 0.00136 0.00184 -0.00118 -0.00093 0.00007 185 4YY 0.00023 0.00045 -0.00057 -0.00010 0.00014 186 4ZZ 0.00012 0.00006 -0.00054 -0.00031 0.00022 187 4XY -0.00078 -0.00202 0.00069 0.00094 -0.00010 188 4XZ 0.00048 0.00064 -0.00032 -0.00061 -0.00007 189 4YZ -0.00005 -0.00039 -0.00005 0.00100 0.00022 106 107 108 109 110 106 2S 0.16534 107 15 C 1S -0.00120 2.05023 108 2S 0.00378 -0.06648 0.34655 109 2PX 0.00918 0.01632 -0.02966 0.41472 110 2PY 0.00611 0.00001 -0.00001 0.00000 0.28591 111 2PZ -0.00020 -0.01499 0.02729 0.04766 -0.00006 112 3S 0.00800 -0.15430 0.26711 -0.04514 -0.00003 113 3PX -0.00139 0.01016 -0.02412 0.14633 0.00001 114 3PY 0.00672 0.00001 -0.00001 0.00001 0.07634 115 3PZ -0.00879 -0.01130 0.02313 0.00595 -0.00003 116 4XX -0.00269 -0.01762 0.00004 -0.02002 0.00000 117 4YY 0.00045 -0.01281 -0.01105 0.01679 0.00003 118 4ZZ 0.00215 -0.01807 0.00086 0.00643 -0.00002 119 4XY -0.00105 0.00000 0.00000 0.00000 0.02129 120 4XZ -0.00028 -0.00144 0.00315 -0.01661 0.00001 121 4YZ -0.00082 0.00000 -0.00001 0.00000 -0.01823 122 16 C 1S -0.00080 -0.00280 0.00541 0.01126 -0.00124 123 2S 0.00037 0.00522 -0.01468 -0.02882 0.00306 124 2PX 0.02883 -0.00903 0.02254 0.02614 -0.04066 125 2PY -0.00599 0.00940 -0.02967 -0.01725 -0.01891 126 2PZ 0.02658 0.00238 -0.00501 -0.02084 0.03271 127 3S 0.00807 0.00618 -0.00902 -0.04397 -0.02063 128 3PX 0.02057 -0.00602 0.01121 0.01724 -0.03477 129 3PY 0.00278 0.00629 -0.01390 0.00110 -0.03133 130 3PZ 0.01914 0.00013 0.00468 -0.00866 0.02147 131 4XX 0.00090 -0.00032 0.00102 0.00420 0.00030 132 4YY 0.00022 0.00082 -0.00209 -0.00343 0.00262 133 4ZZ -0.00168 -0.00093 0.00192 0.00300 -0.00348 134 4XY 0.00296 0.00159 -0.00367 -0.00479 0.00902 135 4XZ -0.00026 0.00004 -0.00077 -0.00315 0.00029 136 4YZ 0.00265 -0.00151 0.00354 0.00422 -0.00626 137 17 C 1S -0.00856 -0.00280 0.00540 0.01126 0.00125 138 2S 0.01773 0.00521 -0.01467 -0.02881 -0.00308 139 2PX 0.06542 -0.00902 0.02253 0.02613 0.04069 140 2PY 0.01897 -0.00941 0.02968 0.01728 -0.01886 141 2PZ 0.04300 0.00237 -0.00499 -0.02082 -0.03273 142 3S 0.04599 0.00618 -0.00901 -0.04398 0.02060 143 3PX 0.03530 -0.00602 0.01121 0.01724 0.03480 144 3PY 0.02788 -0.00629 0.01390 -0.00107 -0.03131 145 3PZ 0.03930 0.00012 0.00468 -0.00866 -0.02149 146 4XX -0.00035 -0.00032 0.00102 0.00420 -0.00030 147 4YY 0.00015 0.00082 -0.00209 -0.00342 -0.00261 148 4ZZ -0.00124 -0.00093 0.00192 0.00299 0.00348 149 4XY -0.00024 -0.00159 0.00368 0.00479 0.00903 150 4XZ 0.00234 0.00004 -0.00077 -0.00315 -0.00029 151 4YZ -0.00230 0.00151 -0.00355 -0.00422 -0.00626 152 18 H 1S 0.00858 -0.06158 0.12817 0.05361 -0.00011 153 2S 0.01584 -0.01162 0.03518 0.05651 -0.00008 154 19 H 1S 0.00106 -0.00723 0.01939 0.02078 -0.02874 155 2S 0.00769 -0.00748 0.02080 0.03121 -0.03024 156 20 H 1S 0.00470 -0.00723 0.01939 0.02076 0.02875 157 2S -0.01672 -0.00748 0.02079 0.03118 0.03027 158 21 H 1S -0.01203 -0.06067 0.12619 -0.26215 0.00000 159 2S -0.02295 -0.01209 0.03469 -0.21217 0.00001 160 22 O 1S 0.00417 0.00261 -0.00063 -0.01590 -0.02587 161 2S -0.00822 -0.00453 -0.00086 0.03857 0.06155 162 2PX -0.05011 0.02557 -0.05157 -0.06545 -0.13436 163 2PY 0.00081 0.05673 -0.12410 -0.15302 -0.21714 164 2PZ -0.03540 -0.02100 0.04266 0.05090 0.12539 165 3S -0.02807 0.02251 -0.05386 0.02856 0.03424 166 3PX -0.04219 0.00744 -0.01692 -0.04135 -0.05730 167 3PY 0.00170 0.03382 -0.07383 -0.09150 -0.13544 168 3PZ -0.03070 -0.00560 0.01233 0.01366 0.06077 169 4XX 0.00184 -0.00005 -0.00053 -0.00976 -0.00190 170 4YY 0.00045 -0.00693 0.01272 0.01187 0.01030 171 4ZZ 0.00006 0.00036 -0.00090 -0.00029 -0.00133 172 4XY 0.00202 -0.00330 0.00620 -0.00236 0.00329 173 4XZ 0.00064 0.00131 -0.00186 0.00193 -0.00114 174 4YZ 0.00039 0.00331 -0.00621 -0.00479 -0.00471 175 23 O 1S -0.00185 0.00261 -0.00063 -0.01590 0.02586 176 2S 0.00569 -0.00453 -0.00086 0.03858 -0.06151 177 2PX -0.01267 0.02559 -0.05160 -0.06552 0.13435 178 2PY 0.00373 -0.05670 0.12404 0.15301 -0.21686 179 2PZ -0.02051 -0.02104 0.04276 0.05105 -0.12550 180 3S 0.00790 0.02251 -0.05386 0.02857 -0.03422 181 3PX -0.01035 0.00745 -0.01694 -0.04139 0.05731 182 3PY 0.00250 -0.03381 0.07380 0.09151 -0.13529 183 3PZ -0.01890 -0.00562 0.01238 0.01375 -0.06083 184 4XX 0.00020 -0.00005 -0.00053 -0.00976 0.00190 185 4YY 0.00048 -0.00692 0.01271 0.01187 -0.01028 186 4ZZ 0.00009 0.00035 -0.00089 -0.00028 0.00132 187 4XY -0.00051 0.00331 -0.00621 0.00235 0.00329 188 4XZ -0.00021 0.00132 -0.00186 0.00193 0.00114 189 4YZ 0.00011 -0.00332 0.00623 0.00480 -0.00472 111 112 113 114 115 111 2PZ 0.42971 112 3S 0.04942 0.24011 113 3PX 0.00509 -0.02220 0.06032 114 3PY -0.00003 -0.00001 0.00000 0.02914 115 3PZ 0.14561 0.02103 0.00047 -0.00001 0.06328 116 4XX -0.01312 0.00142 -0.00470 0.00000 -0.00098 117 4YY -0.01465 -0.01308 0.00614 0.00001 -0.00458 118 4ZZ 0.02472 0.00438 -0.00035 0.00000 0.00450 119 4XY 0.00000 0.00000 0.00000 0.00434 0.00000 120 4XZ 0.00818 0.00468 -0.00527 0.00000 0.00362 121 4YZ -0.00002 -0.00001 0.00000 -0.00323 -0.00001 122 16 C 1S -0.00851 0.00876 0.00884 -0.00102 -0.00683 123 2S 0.02032 -0.00962 -0.01564 0.00328 0.01411 124 2PX -0.02481 0.04211 0.00582 -0.03890 -0.01846 125 2PY 0.01722 -0.04817 -0.01455 -0.00028 0.01564 126 2PZ 0.00550 -0.00160 -0.02157 0.02526 0.00149 127 3S 0.03754 0.00756 -0.02343 -0.00818 0.01146 128 3PX -0.01853 0.01702 -0.00030 -0.01617 -0.00868 129 3PY -0.00239 -0.02188 0.00127 -0.00246 0.00384 130 3PZ -0.00071 0.01468 -0.01087 0.00596 -0.00494 131 4XX -0.00233 -0.00034 -0.00021 0.00235 -0.00322 132 4YY 0.00273 -0.00151 -0.00139 -0.00091 0.00139 133 4ZZ -0.00312 0.00127 0.00313 -0.00144 0.00066 134 4XY 0.00487 -0.00332 -0.00287 0.00429 0.00142 135 4XZ 0.00271 0.00080 -0.00135 -0.00160 -0.00099 136 4YZ -0.00266 0.00459 0.00122 -0.00304 -0.00192 137 17 C 1S -0.00851 0.00876 0.00884 0.00102 -0.00682 138 2S 0.02032 -0.00962 -0.01564 -0.00329 0.01411 139 2PX -0.02476 0.04210 0.00581 0.03892 -0.01842 140 2PY -0.01725 0.04818 0.01456 -0.00023 -0.01564 141 2PZ 0.00547 -0.00156 -0.02156 -0.02527 0.00146 142 3S 0.03756 0.00757 -0.02344 0.00817 0.01148 143 3PX -0.01850 0.01703 -0.00030 0.01617 -0.00866 144 3PY 0.00236 0.02188 -0.00127 -0.00245 -0.00385 145 3PZ -0.00072 0.01468 -0.01087 -0.00597 -0.00494 146 4XX -0.00233 -0.00034 -0.00021 -0.00235 -0.00322 147 4YY 0.00272 -0.00150 -0.00138 0.00092 0.00139 148 4ZZ -0.00311 0.00126 0.00312 0.00143 0.00066 149 4XY -0.00487 0.00332 0.00287 0.00429 -0.00142 150 4XZ 0.00270 0.00081 -0.00134 0.00160 -0.00099 151 4YZ 0.00266 -0.00459 -0.00122 -0.00304 0.00192 152 18 H 1S 0.27249 0.11823 0.00185 -0.00004 0.08529 153 2S 0.22084 0.03948 0.00144 -0.00002 0.05039 154 19 H 1S -0.01797 0.02893 0.01523 -0.02202 -0.00651 155 2S -0.03161 0.02493 0.02172 -0.01993 -0.00842 156 20 H 1S -0.01795 0.02893 0.01522 0.02203 -0.00649 157 2S -0.03158 0.02492 0.02171 0.01994 -0.00840 158 21 H 1S -0.09481 0.10664 -0.08850 -0.00001 -0.01261 159 2S -0.09302 0.02616 -0.05999 -0.00001 -0.00541 160 22 O 1S 0.01292 0.02978 0.00352 -0.00249 -0.00285 161 2S -0.03122 -0.07506 -0.00817 0.00231 0.00610 162 2PX 0.05308 -0.03357 -0.00164 -0.05728 0.05576 163 2PY 0.13216 -0.09770 -0.05594 -0.02414 0.04950 164 2PZ -0.05164 0.01644 0.05032 0.05836 0.03518 165 3S -0.02215 -0.13591 -0.01468 -0.00495 0.01641 166 3PX 0.01453 -0.00999 0.00238 -0.02697 0.03260 167 3PY 0.07908 -0.05883 -0.03284 -0.01239 0.02876 168 3PZ -0.04171 -0.00448 0.02926 0.03096 0.02441 169 4XX -0.00019 0.00107 -0.00301 -0.00032 0.00068 170 4YY -0.01011 0.01017 0.00408 0.00128 -0.00379 171 4ZZ 0.00820 0.00093 -0.00004 0.00017 0.00155 172 4XY -0.00383 0.00478 -0.00168 0.00219 -0.00266 173 4XZ -0.00303 -0.00074 0.00152 0.00025 -0.00126 174 4YZ -0.00271 -0.00448 -0.00256 -0.00233 -0.00295 175 23 O 1S 0.01295 0.02978 0.00351 0.00250 -0.00284 176 2S -0.03127 -0.07506 -0.00817 -0.00232 0.00610 177 2PX 0.05323 -0.03359 -0.00167 0.05725 0.05582 178 2PY -0.13227 0.09768 0.05591 -0.02402 -0.04953 179 2PZ -0.05185 0.01651 0.05038 -0.05838 0.03508 180 3S -0.02218 -0.13590 -0.01467 0.00493 0.01641 181 3PX 0.01460 -0.01001 0.00237 0.02695 0.03262 182 3PY -0.07915 0.05883 0.03282 -0.01233 -0.02878 183 3PZ -0.04182 -0.00444 0.02930 -0.03097 0.02436 184 4XX -0.00019 0.00107 -0.00301 0.00032 0.00068 185 4YY -0.01012 0.01017 0.00408 -0.00128 -0.00379 186 4ZZ 0.00821 0.00093 -0.00003 -0.00018 0.00155 187 4XY 0.00384 -0.00478 0.00168 0.00219 0.00267 188 4XZ -0.00303 -0.00074 0.00152 -0.00025 -0.00126 189 4YZ 0.00269 0.00449 0.00257 -0.00233 0.00294 116 117 118 119 120 116 4XX 0.00296 117 4YY -0.00099 0.00328 118 4ZZ -0.00153 -0.00132 0.00318 119 4XY 0.00000 0.00000 0.00000 0.00247 120 4XZ 0.00050 -0.00070 -0.00014 0.00000 0.00121 121 4YZ 0.00000 0.00000 0.00000 -0.00091 0.00000 122 16 C 1S -0.00146 0.00204 -0.00085 0.00085 -0.00004 123 2S 0.00360 -0.00454 0.00142 -0.00200 -0.00017 124 2PX -0.00788 0.00922 -0.00420 0.00095 0.00308 125 2PY -0.00167 0.00476 -0.00198 -0.00090 -0.00001 126 2PZ 0.00539 -0.00652 0.00278 -0.00317 -0.00223 127 3S 0.00041 -0.00439 0.00314 -0.00073 0.00205 128 3PX -0.00289 0.00399 -0.00186 -0.00349 0.00017 129 3PY 0.00021 0.00207 -0.00166 -0.00248 -0.00032 130 3PZ 0.00131 -0.00334 0.00197 0.00092 -0.00070 131 4XX -0.00059 -0.00021 0.00099 0.00005 -0.00062 132 4YY -0.00009 0.00014 -0.00010 0.00051 0.00029 133 4ZZ 0.00052 0.00041 -0.00098 -0.00054 0.00015 134 4XY -0.00017 -0.00003 0.00033 0.00035 0.00024 135 4XZ -0.00070 0.00016 0.00039 0.00068 0.00037 136 4YZ -0.00026 -0.00007 0.00017 0.00001 -0.00021 137 17 C 1S -0.00145 0.00204 -0.00085 -0.00085 -0.00004 138 2S 0.00360 -0.00454 0.00142 0.00200 -0.00017 139 2PX -0.00788 0.00922 -0.00420 -0.00095 0.00308 140 2PY 0.00167 -0.00476 0.00198 -0.00091 0.00001 141 2PZ 0.00539 -0.00653 0.00278 0.00317 -0.00223 142 3S 0.00041 -0.00439 0.00313 0.00073 0.00205 143 3PX -0.00289 0.00399 -0.00186 0.00349 0.00017 144 3PY -0.00021 -0.00207 0.00166 -0.00248 0.00032 145 3PZ 0.00131 -0.00334 0.00197 -0.00092 -0.00070 146 4XX -0.00059 -0.00021 0.00099 -0.00005 -0.00062 147 4YY -0.00009 0.00014 -0.00010 -0.00051 0.00029 148 4ZZ 0.00052 0.00041 -0.00098 0.00054 0.00015 149 4XY 0.00017 0.00003 -0.00033 0.00035 -0.00024 150 4XZ -0.00070 0.00016 0.00039 -0.00068 0.00037 151 4YZ 0.00026 0.00007 -0.00017 0.00001 0.00021 152 18 H 1S -0.01171 -0.01246 0.02017 0.00000 0.00349 153 2S -0.01459 -0.00840 0.02148 0.00000 0.00097 154 19 H 1S -0.00053 0.00076 -0.00173 -0.00022 0.00060 155 2S 0.00085 0.00135 -0.00332 -0.00055 -0.00027 156 20 H 1S -0.00053 0.00076 -0.00173 0.00022 0.00060 157 2S 0.00085 0.00135 -0.00332 0.00055 -0.00027 158 21 H 1S 0.01827 -0.01178 -0.01030 0.00000 0.00963 159 2S 0.01930 -0.00675 -0.01396 0.00000 0.00801 160 22 O 1S 0.00214 -0.00587 0.00222 -0.00402 0.00158 161 2S -0.00437 0.01419 -0.00428 0.00963 -0.00402 162 2PX 0.02167 -0.01438 -0.00557 0.00427 0.00205 163 2PY -0.00250 0.00314 0.00032 -0.02028 0.01239 164 2PZ 0.00979 0.01411 -0.02536 0.01735 0.00418 165 3S -0.00738 0.02248 -0.00807 0.00838 -0.00220 166 3PX 0.01471 -0.00794 -0.00615 0.00546 0.00157 167 3PY -0.00189 0.00235 0.00010 -0.01308 0.00761 168 3PZ 0.00895 0.00883 -0.01827 0.01078 0.00328 169 4XX 0.00084 -0.00061 -0.00030 0.00006 0.00045 170 4YY 0.00011 -0.00027 0.00001 0.00087 -0.00094 171 4ZZ -0.00047 -0.00042 0.00077 -0.00036 0.00023 172 4XY -0.00074 0.00054 0.00002 -0.00039 0.00021 173 4XZ 0.00003 0.00027 -0.00034 -0.00016 -0.00001 174 4YZ -0.00005 -0.00052 0.00072 -0.00064 -0.00023 175 23 O 1S 0.00213 -0.00586 0.00222 0.00402 0.00158 176 2S -0.00437 0.01417 -0.00427 -0.00963 -0.00403 177 2PX 0.02167 -0.01436 -0.00559 -0.00425 0.00205 178 2PY 0.00251 -0.00319 -0.00028 -0.02026 -0.01241 179 2PZ 0.00979 0.01411 -0.02537 -0.01737 0.00416 180 3S -0.00737 0.02247 -0.00806 -0.00839 -0.00221 181 3PX 0.01471 -0.00793 -0.00616 -0.00545 0.00157 182 3PY 0.00190 -0.00238 -0.00007 -0.01307 -0.00763 183 3PZ 0.00896 0.00884 -0.01828 -0.01080 0.00327 184 4XX 0.00084 -0.00061 -0.00030 -0.00006 0.00045 185 4YY 0.00011 -0.00027 0.00002 -0.00086 -0.00094 186 4ZZ -0.00047 -0.00041 0.00077 0.00036 0.00023 187 4XY 0.00074 -0.00054 -0.00002 -0.00039 -0.00021 188 4XZ 0.00003 0.00027 -0.00034 0.00016 -0.00001 189 4YZ 0.00005 0.00052 -0.00072 -0.00064 0.00023 121 122 123 124 125 121 4YZ 0.00240 122 16 C 1S -0.00005 2.05292 123 2S -0.00003 -0.06290 0.33277 124 2PX -0.00284 -0.01238 0.01753 0.34117 125 2PY 0.00220 -0.00424 0.01233 -0.03572 0.42498 126 2PZ -0.00166 0.01362 -0.02547 0.01988 0.02822 127 3S 0.00096 -0.17953 0.27786 0.09325 -0.01089 128 3PX -0.00043 -0.02124 0.04158 0.15703 -0.03008 129 3PY 0.00270 -0.00798 0.00543 -0.04405 0.11394 130 3PZ -0.00220 -0.00010 -0.01562 0.07156 -0.01130 131 4XX 0.00094 -0.01258 -0.01104 -0.01124 -0.00836 132 4YY -0.00046 -0.01769 0.00064 0.00661 0.01082 133 4ZZ -0.00030 -0.01408 -0.00733 0.00190 -0.01043 134 4XY -0.00017 0.00104 -0.00202 -0.00502 -0.00153 135 4XZ 0.00005 0.00351 -0.00833 0.01124 0.00894 136 4YZ 0.00036 -0.00392 0.00805 0.01150 -0.00856 137 17 C 1S 0.00005 0.01906 -0.04081 -0.00924 -0.08070 138 2S 0.00002 -0.04081 0.07664 0.01777 0.16695 139 2PX 0.00286 -0.00925 0.01778 0.12908 -0.00686 140 2PY 0.00219 0.08071 -0.16697 0.00687 -0.31474 141 2PZ 0.00165 -0.00785 0.01250 0.09006 -0.03323 142 3S -0.00096 0.00600 0.02459 0.04094 0.14153 143 3PX 0.00044 -0.00182 0.00019 0.08109 -0.00500 144 3PY 0.00270 0.00013 -0.01856 0.01242 -0.09248 145 3PZ 0.00220 -0.00299 0.01269 0.05609 -0.03587 146 4XX -0.00094 0.00329 -0.00781 0.00201 -0.01367 147 4YY 0.00046 -0.00641 0.01141 -0.00099 0.00782 148 4ZZ 0.00030 0.00325 -0.00754 -0.00293 -0.00958 149 4XY -0.00017 0.00022 -0.00065 -0.01146 0.00390 150 4XZ -0.00005 -0.00109 0.00248 -0.00060 0.00379 151 4YZ 0.00036 -0.00102 0.00203 -0.00374 0.00003 152 18 H 1S -0.00002 -0.00289 0.00536 -0.00925 -0.00499 153 2S -0.00001 -0.00162 0.00091 -0.01379 0.00198 154 19 H 1S -0.00069 -0.06744 0.13366 0.07811 -0.17625 155 2S -0.00090 -0.01790 0.04137 0.03827 -0.14024 156 20 H 1S 0.00069 0.01630 -0.03525 -0.00840 -0.04328 157 2S 0.00091 0.01924 -0.03698 -0.01888 -0.06453 158 21 H 1S 0.00000 -0.00470 0.01248 -0.02113 -0.00567 159 2S 0.00001 -0.00407 0.01245 -0.04376 0.00609 160 22 O 1S 0.00384 -0.00129 0.00454 -0.00808 0.00180 161 2S -0.00933 0.00616 -0.01450 0.02110 -0.01648 162 2PX 0.01705 0.00824 -0.01878 -0.04389 -0.03805 163 2PY 0.01881 -0.02280 0.05430 -0.02893 0.05630 164 2PZ 0.01104 -0.00061 0.00312 -0.03380 0.04378 165 3S -0.00766 -0.00638 -0.00023 0.04438 0.02535 166 3PX 0.01062 0.00565 -0.01352 -0.03739 -0.02238 167 3PY 0.01209 -0.01371 0.03636 -0.02568 0.04024 168 3PZ 0.00924 0.00023 0.00018 -0.03648 0.03511 169 4XX 0.00036 0.00048 -0.00032 0.00183 -0.00342 170 4YY -0.00088 0.00140 -0.00221 0.00111 -0.00261 171 4ZZ 0.00007 0.00109 -0.00131 -0.00247 -0.00260 172 4XY -0.00048 0.00089 -0.00186 0.00229 -0.00561 173 4XZ 0.00031 0.00005 -0.00018 0.00060 -0.00110 174 4YZ -0.00043 -0.00074 0.00175 -0.00163 0.00373 175 23 O 1S -0.00384 0.00456 -0.00657 0.02956 0.00748 176 2S 0.00935 -0.00849 0.00976 -0.06723 -0.02763 177 2PX -0.01707 -0.05722 0.12526 -0.19758 -0.10879 178 2PY 0.01881 -0.02711 0.05493 -0.10401 -0.03240 179 2PZ -0.01099 0.03017 -0.05561 0.16616 0.05821 180 3S 0.00768 0.01614 -0.02381 -0.05825 0.03693 181 3PX -0.01063 -0.02631 0.06395 -0.11808 -0.05903 182 3PY 0.01209 -0.02050 0.04188 -0.07244 -0.02651 183 3PZ -0.00920 0.01369 -0.02387 0.07679 0.03421 184 4XX -0.00036 -0.00410 0.00657 0.00401 -0.00789 185 4YY 0.00088 -0.00145 0.00143 -0.00471 -0.00068 186 4ZZ -0.00007 -0.00049 -0.00032 -0.00068 -0.00442 187 4XY -0.00048 -0.00464 0.00919 -0.01025 0.00303 188 4XZ -0.00031 0.00463 -0.00754 0.00455 0.00332 189 4YZ -0.00042 0.00250 -0.00452 0.00984 -0.00318 126 127 128 129 130 126 2PZ 0.38257 127 3S -0.01277 0.31733 128 3PX 0.07678 0.06761 0.09926 129 3PY -0.02350 0.01009 -0.02679 0.05250 130 3PZ 0.17696 0.01527 0.05851 -0.02396 0.10078 131 4XX 0.01264 -0.00920 -0.00275 -0.00199 0.00430 132 4YY -0.00662 0.00103 0.00036 0.00113 -0.00160 133 4ZZ -0.00398 -0.00575 0.00050 -0.00154 -0.00197 134 4XY 0.01123 -0.00382 -0.00055 -0.00185 0.00405 135 4XZ -0.00314 -0.00261 0.00146 0.00078 0.00122 136 4YZ -0.00859 0.01208 0.00454 -0.00124 -0.00071 137 17 C 1S -0.00792 0.00601 -0.00182 -0.00011 -0.00300 138 2S 0.01266 0.02458 0.00020 0.01854 0.01273 139 2PX 0.09008 0.04093 0.08108 -0.01242 0.05609 140 2PY 0.03290 -0.14156 0.00498 -0.09247 0.03576 141 2PZ 0.13318 0.05990 0.05312 -0.01524 0.09228 142 3S 0.06005 -0.04584 0.01912 -0.00967 0.03187 143 3PX 0.05314 0.01909 0.04218 -0.01206 0.04337 144 3PY 0.01513 0.00963 0.01204 -0.01466 0.01644 145 3PZ 0.09226 0.03184 0.04336 -0.01647 0.05672 146 4XX 0.00097 -0.00488 0.00069 -0.00402 0.00242 147 4YY 0.00093 0.01060 0.00162 0.00310 -0.00113 148 4ZZ -0.00501 -0.00772 -0.00303 -0.00162 -0.00286 149 4XY -0.00385 -0.00661 -0.00625 0.00141 -0.00413 150 4XZ -0.00047 0.00298 0.00036 0.00216 -0.00161 151 4YZ -0.01406 0.00434 -0.00432 0.00327 -0.00707 152 18 H 1S 0.00846 0.01996 -0.00693 -0.00933 0.00674 153 2S 0.00895 0.01804 -0.01034 -0.00665 0.00670 154 19 H 1S -0.18061 0.13351 0.02566 -0.03563 -0.06277 155 2S -0.16179 0.04163 -0.00208 -0.02040 -0.06027 156 20 H 1S 0.00094 -0.06632 -0.00323 -0.02772 0.00000 157 2S 0.01497 -0.05821 -0.00222 -0.02804 0.00225 158 21 H 1S 0.01095 0.01147 -0.01121 -0.00270 0.00343 159 2S -0.00414 -0.00137 -0.02451 0.00761 -0.01214 160 22 O 1S 0.00528 -0.02384 -0.00216 -0.00897 -0.00233 161 2S -0.00810 0.04847 0.00466 0.01490 0.00974 162 2PX -0.02781 -0.02671 -0.04460 -0.00747 -0.00522 163 2PY 0.00896 0.13061 0.01570 0.07114 -0.02542 164 2PZ -0.05352 -0.00364 -0.03684 0.03165 -0.04260 165 3S -0.04285 0.09186 0.01380 0.04135 -0.00880 166 3PX -0.03336 -0.01922 -0.03752 -0.00246 -0.01194 167 3PY 0.00698 0.08466 0.00730 0.04877 -0.01783 168 3PZ -0.05137 -0.00857 -0.03393 0.02527 -0.03889 169 4XX 0.00421 0.00007 0.00093 -0.00159 0.00276 170 4YY 0.00179 -0.00720 0.00001 -0.00370 0.00215 171 4ZZ -0.00101 -0.00216 -0.00108 -0.00114 -0.00116 172 4XY 0.00040 0.00026 0.00241 -0.00102 -0.00007 173 4XZ -0.00045 0.00010 0.00045 0.00055 -0.00065 174 4YZ 0.00010 0.00036 -0.00043 0.00044 0.00009 175 23 O 1S -0.01988 0.03773 -0.00344 0.01121 0.01011 176 2S 0.04698 -0.09440 0.01231 -0.02297 -0.02346 177 2PX 0.17302 0.04537 -0.03578 -0.01928 0.03985 178 2PY 0.06321 0.07620 0.00337 0.05265 0.00724 179 2PZ -0.05813 -0.06980 0.07741 0.02174 -0.02659 180 3S 0.03635 -0.14984 0.01354 -0.01536 -0.03902 181 3PX 0.08387 0.00997 -0.02205 -0.00572 0.01123 182 3PY 0.04922 0.05569 0.00327 0.03275 0.00741 183 3PZ -0.04758 -0.04447 0.03507 0.01630 -0.02794 184 4XX 0.00715 0.00724 0.00373 -0.00308 0.00427 185 4YY 0.00339 0.00314 0.00003 0.00292 0.00117 186 4ZZ -0.00856 0.00193 -0.00278 -0.00059 -0.00304 187 4XY 0.00955 0.00533 -0.00164 0.00190 0.00202 188 4XZ 0.00248 -0.00496 0.00095 0.00050 0.00222 189 4YZ -0.00084 -0.00404 0.00480 -0.00125 0.00037 131 132 133 134 135 131 4XX 0.00279 132 4YY -0.00096 0.00119 133 4ZZ -0.00042 -0.00014 0.00147 134 4XY 0.00081 -0.00014 -0.00047 0.00154 135 4XZ -0.00014 0.00062 -0.00038 -0.00033 0.00159 136 4YZ -0.00048 0.00009 -0.00011 -0.00059 0.00003 137 17 C 1S 0.00329 -0.00641 0.00325 -0.00022 -0.00109 138 2S -0.00781 0.01141 -0.00754 0.00065 0.00248 139 2PX 0.00201 -0.00099 -0.00293 0.01146 -0.00059 140 2PY 0.01367 -0.00782 0.00958 0.00390 -0.00379 141 2PZ 0.00098 0.00091 -0.00498 0.00385 -0.00047 142 3S -0.00488 0.01061 -0.00772 0.00661 0.00299 143 3PX 0.00069 0.00162 -0.00302 0.00625 0.00037 144 3PY 0.00402 -0.00310 0.00162 0.00141 -0.00216 145 3PZ 0.00242 -0.00114 -0.00285 0.00413 -0.00161 146 4XX 0.00059 -0.00025 0.00017 -0.00019 0.00001 147 4YY -0.00025 -0.00004 -0.00032 0.00013 -0.00021 148 4ZZ 0.00017 -0.00032 0.00076 0.00001 -0.00019 149 4XY 0.00019 -0.00013 -0.00001 0.00023 -0.00044 150 4XZ 0.00001 -0.00021 -0.00019 0.00044 0.00001 151 4YZ -0.00058 0.00017 0.00013 -0.00050 0.00002 152 18 H 1S 0.00218 0.00015 -0.00331 0.00176 0.00214 153 2S 0.00550 0.00001 -0.00594 0.00293 0.00406 154 19 H 1S -0.00942 0.00044 0.00455 -0.00712 -0.00423 155 2S -0.00735 0.00035 0.00607 -0.00610 -0.00365 156 20 H 1S 0.00324 0.00006 0.00232 0.00237 -0.00088 157 2S 0.00471 -0.00316 0.00400 0.00047 -0.00150 158 21 H 1S -0.00350 0.00060 0.00141 -0.00014 -0.00067 159 2S -0.00589 0.00093 0.00389 -0.00059 -0.00223 160 22 O 1S 0.00007 -0.00111 -0.00031 0.00022 -0.00016 161 2S 0.00015 0.00170 0.00077 -0.00028 0.00043 162 2PX -0.00250 0.00338 0.00249 -0.00686 -0.00002 163 2PY 0.00132 -0.00516 -0.00016 0.00421 -0.00110 164 2PZ -0.00205 -0.00175 0.00387 0.00376 -0.00223 165 3S -0.00294 0.00284 0.00111 -0.00040 0.00183 166 3PX -0.00159 0.00176 0.00200 -0.00464 0.00014 167 3PY 0.00135 -0.00394 -0.00012 0.00255 -0.00088 168 3PZ -0.00189 -0.00074 0.00315 0.00118 -0.00126 169 4XX -0.00004 0.00013 -0.00003 0.00036 -0.00005 170 4YY 0.00015 0.00004 0.00000 -0.00042 -0.00011 171 4ZZ 0.00026 -0.00013 0.00002 0.00010 0.00011 172 4XY 0.00037 -0.00042 0.00018 0.00035 -0.00009 173 4XZ 0.00004 -0.00025 0.00013 0.00002 -0.00009 174 4YZ -0.00011 0.00024 -0.00030 -0.00028 0.00013 175 23 O 1S -0.00436 0.00165 0.00024 -0.00515 0.00435 176 2S 0.01092 -0.00371 -0.00009 0.01186 -0.01007 177 2PX -0.00561 -0.00746 0.00923 0.00784 -0.02252 178 2PY 0.01356 -0.01639 0.00241 -0.01146 -0.01252 179 2PZ -0.03015 0.00675 0.02321 -0.01351 -0.00381 180 3S 0.00896 -0.00005 -0.00058 0.01638 -0.00818 181 3PX -0.00601 -0.00425 0.00816 0.00261 -0.01441 182 3PY 0.00914 -0.01092 0.00132 -0.00649 -0.00880 183 3PZ -0.02099 0.00439 0.01601 -0.00815 -0.00437 184 4XX -0.00034 -0.00010 0.00021 0.00022 -0.00032 185 4YY 0.00077 -0.00086 0.00009 -0.00087 -0.00061 186 4ZZ -0.00006 0.00013 -0.00010 -0.00010 0.00032 187 4XY -0.00025 -0.00031 0.00011 0.00019 -0.00098 188 4XZ -0.00021 0.00013 0.00025 -0.00023 0.00046 189 4YZ -0.00101 0.00016 0.00104 -0.00036 -0.00015 136 137 138 139 140 136 4YZ 0.00176 137 17 C 1S 0.00101 2.05293 138 2S -0.00201 -0.06289 0.33276 139 2PX 0.00374 -0.01238 0.01754 0.34115 140 2PY 0.00000 0.00423 -0.01231 0.03569 0.42503 141 2PZ 0.01406 0.01362 -0.02547 0.01993 -0.02818 142 3S -0.00432 -0.17956 0.27790 0.09328 0.01092 143 3PX 0.00432 -0.02125 0.04160 0.15701 0.03006 144 3PY 0.00326 0.00797 -0.00540 0.04403 0.11397 145 3PZ 0.00707 -0.00010 -0.01561 0.07157 0.01125 146 4XX 0.00058 -0.01258 -0.01105 -0.01124 0.00835 147 4YY -0.00017 -0.01770 0.00065 0.00662 -0.01081 148 4ZZ -0.00013 -0.01407 -0.00733 0.00188 0.01043 149 4XY -0.00050 -0.00104 0.00202 0.00500 -0.00151 150 4XZ -0.00002 0.00350 -0.00832 0.01126 -0.00893 151 4YZ 0.00065 0.00392 -0.00805 -0.01149 -0.00860 152 18 H 1S 0.00066 -0.00289 0.00536 -0.00924 0.00498 153 2S 0.00034 -0.00162 0.00092 -0.01378 -0.00199 154 19 H 1S 0.01373 0.01630 -0.03525 -0.00840 0.04329 155 2S 0.01066 0.01925 -0.03699 -0.01890 0.06455 156 20 H 1S -0.00685 -0.06744 0.13365 0.07799 0.17638 157 2S -0.00678 -0.01789 0.04136 0.03817 0.14033 158 21 H 1S -0.00148 -0.00470 0.01248 -0.02114 0.00566 159 2S -0.00347 -0.00407 0.01244 -0.04377 -0.00610 160 22 O 1S -0.00027 0.00456 -0.00656 0.02956 -0.00745 161 2S 0.00053 -0.00848 0.00976 -0.06722 0.02757 162 2PX 0.00517 -0.05723 0.12525 -0.19766 0.10861 163 2PY -0.00299 0.02707 -0.05484 0.10384 -0.03225 164 2PZ -0.00259 0.03018 -0.05565 0.16622 -0.05814 165 3S 0.00035 0.01614 -0.02382 -0.05825 -0.03696 166 3PX 0.00255 -0.02631 0.06395 -0.11814 0.05894 167 3PY -0.00214 0.02048 -0.04184 0.07237 -0.02642 168 3PZ -0.00245 0.01370 -0.02391 0.07684 -0.03417 169 4XX 0.00015 -0.00410 0.00658 0.00400 0.00788 170 4YY 0.00028 -0.00145 0.00143 -0.00469 0.00068 171 4ZZ -0.00038 -0.00050 -0.00031 -0.00069 0.00443 172 4XY -0.00021 0.00463 -0.00918 0.01025 0.00305 173 4XZ 0.00022 0.00463 -0.00755 0.00456 -0.00331 174 4YZ -0.00003 -0.00250 0.00452 -0.00984 -0.00319 175 23 O 1S 0.00352 -0.00129 0.00454 -0.00808 -0.00181 176 2S -0.00774 0.00616 -0.01450 0.02110 0.01649 177 2PX -0.01172 0.00824 -0.01878 -0.04392 0.03805 178 2PY 0.00869 0.02280 -0.05431 0.02895 0.05637 179 2PZ -0.00182 -0.00059 0.00306 -0.03380 -0.04371 180 3S -0.01328 -0.00637 -0.00023 0.04438 -0.02533 181 3PX -0.00720 0.00565 -0.01352 -0.03742 0.02238 182 3PY 0.00521 0.01371 -0.03636 0.02570 0.04029 183 3PZ -0.00276 0.00025 0.00013 -0.03647 -0.03505 184 4XX 0.00006 0.00048 -0.00032 0.00183 0.00342 185 4YY 0.00071 0.00139 -0.00221 0.00110 0.00260 186 4ZZ 0.00032 0.00109 -0.00131 -0.00247 0.00260 187 4XY -0.00048 -0.00089 0.00186 -0.00229 -0.00561 188 4XZ -0.00017 0.00004 -0.00018 0.00060 0.00110 189 4YZ 0.00006 0.00074 -0.00175 0.00163 0.00373 141 142 143 144 145 141 2PZ 0.38252 142 3S -0.01275 0.31742 143 3PX 0.07676 0.06764 0.09924 144 3PY 0.02347 -0.01006 0.02677 0.05251 145 3PZ 0.17694 0.01527 0.05848 0.02393 0.10075 146 4XX 0.01266 -0.00921 -0.00275 0.00199 0.00431 147 4YY -0.00664 0.00105 0.00037 -0.00113 -0.00160 148 4ZZ -0.00397 -0.00576 0.00050 0.00154 -0.00197 149 4XY -0.01122 0.00381 0.00055 -0.00185 -0.00405 150 4XZ -0.00316 -0.00259 0.00147 -0.00078 0.00122 151 4YZ 0.00858 -0.01207 -0.00454 -0.00124 0.00071 152 18 H 1S 0.00847 0.01996 -0.00694 0.00933 0.00675 153 2S 0.00896 0.01802 -0.01035 0.00665 0.00669 154 19 H 1S 0.00098 -0.06632 -0.00323 0.02773 0.00001 155 2S 0.01501 -0.05823 -0.00224 0.02804 0.00225 156 20 H 1S -0.18053 0.13351 0.02565 0.03569 -0.06277 157 2S -0.16173 0.04162 -0.00208 0.02044 -0.06027 158 21 H 1S 0.01095 0.01148 -0.01121 0.00268 0.00344 159 2S -0.00415 -0.00137 -0.02451 -0.00763 -0.01213 160 22 O 1S -0.01989 0.03774 -0.00344 -0.01121 0.01010 161 2S 0.04699 -0.09441 0.01230 0.02298 -0.02343 162 2PX 0.17309 0.04542 -0.03577 0.01922 0.03989 163 2PY -0.06314 -0.07612 -0.00345 0.05267 -0.00715 164 2PZ -0.05825 -0.06979 0.07745 -0.02168 -0.02658 165 3S 0.03632 -0.14985 0.01353 0.01538 -0.03900 166 3PX 0.08392 0.01000 -0.02203 0.00569 0.01125 167 3PY -0.04918 -0.05565 -0.00331 0.03276 -0.00736 168 3PZ -0.04766 -0.04446 0.03511 -0.01626 -0.02792 169 4XX 0.00716 0.00724 0.00372 0.00308 0.00427 170 4YY 0.00339 0.00313 0.00004 -0.00292 0.00117 171 4ZZ -0.00856 0.00194 -0.00278 0.00059 -0.00304 172 4XY -0.00954 -0.00533 0.00164 0.00190 -0.00202 173 4XZ 0.00247 -0.00496 0.00095 -0.00050 0.00222 174 4YZ 0.00085 0.00403 -0.00479 -0.00125 -0.00036 175 23 O 1S 0.00528 -0.02385 -0.00216 0.00898 -0.00232 176 2S -0.00810 0.04848 0.00466 -0.01491 0.00973 177 2PX -0.02779 -0.02668 -0.04461 0.00744 -0.00522 178 2PY -0.00888 -0.13063 -0.01567 0.07117 0.02550 179 2PZ -0.05358 -0.00372 -0.03687 -0.03160 -0.04259 180 3S -0.04288 0.09188 0.01379 -0.04136 -0.00883 181 3PX -0.03335 -0.01921 -0.03753 0.00243 -0.01195 182 3PY -0.00692 -0.08467 -0.00728 0.04879 0.01789 183 3PZ -0.05141 -0.00863 -0.03395 -0.02524 -0.03889 184 4XX 0.00421 0.00008 0.00093 0.00159 0.00276 185 4YY 0.00180 -0.00720 0.00001 0.00370 0.00215 186 4ZZ -0.00101 -0.00217 -0.00108 0.00114 -0.00116 187 4XY -0.00040 -0.00025 -0.00241 -0.00102 0.00007 188 4XZ -0.00044 0.00010 0.00045 -0.00055 -0.00065 189 4YZ -0.00009 -0.00036 0.00043 0.00044 -0.00008 146 147 148 149 150 146 4XX 0.00279 147 4YY -0.00096 0.00119 148 4ZZ -0.00042 -0.00014 0.00147 149 4XY -0.00081 0.00014 0.00047 0.00154 150 4XZ -0.00014 0.00062 -0.00038 0.00033 0.00159 151 4YZ 0.00048 -0.00009 0.00011 -0.00059 -0.00003 152 18 H 1S 0.00218 0.00015 -0.00331 -0.00176 0.00214 153 2S 0.00550 0.00001 -0.00594 -0.00294 0.00406 154 19 H 1S 0.00324 0.00005 0.00233 -0.00237 -0.00088 155 2S 0.00471 -0.00317 0.00400 -0.00047 -0.00150 156 20 H 1S -0.00943 0.00046 0.00454 0.00711 -0.00422 157 2S -0.00736 0.00036 0.00606 0.00609 -0.00365 158 21 H 1S -0.00349 0.00060 0.00141 0.00014 -0.00067 159 2S -0.00589 0.00093 0.00390 0.00059 -0.00223 160 22 O 1S -0.00436 0.00165 0.00024 0.00514 0.00435 161 2S 0.01093 -0.00373 -0.00008 -0.01185 -0.01008 162 2PX -0.00560 -0.00748 0.00925 -0.00782 -0.02253 163 2PY -0.01353 0.01636 -0.00241 -0.01149 0.01250 164 2PZ -0.03016 0.00676 0.02321 0.01349 -0.00379 165 3S 0.00897 -0.00007 -0.00056 -0.01637 -0.00820 166 3PX -0.00600 -0.00426 0.00817 -0.00260 -0.01441 167 3PY -0.00913 0.01091 -0.00133 -0.00651 0.00879 168 3PZ -0.02100 0.00440 0.01601 0.00814 -0.00436 169 4XX -0.00034 -0.00010 0.00021 -0.00022 -0.00032 170 4YY 0.00077 -0.00086 0.00009 0.00087 -0.00061 171 4ZZ -0.00006 0.00013 -0.00010 0.00010 0.00032 172 4XY 0.00025 0.00031 -0.00011 0.00019 0.00098 173 4XZ -0.00021 0.00013 0.00025 0.00023 0.00046 174 4YZ 0.00101 -0.00016 -0.00104 -0.00036 0.00015 175 23 O 1S 0.00007 -0.00111 -0.00031 -0.00022 -0.00016 176 2S 0.00015 0.00170 0.00077 0.00028 0.00044 177 2PX -0.00250 0.00339 0.00248 0.00686 -0.00001 178 2PY -0.00132 0.00516 0.00015 0.00421 0.00111 179 2PZ -0.00205 -0.00175 0.00387 -0.00376 -0.00223 180 3S -0.00295 0.00285 0.00111 0.00040 0.00183 181 3PX -0.00159 0.00176 0.00200 0.00463 0.00014 182 3PY -0.00135 0.00394 0.00012 0.00255 0.00088 183 3PZ -0.00189 -0.00074 0.00316 -0.00118 -0.00126 184 4XX -0.00004 0.00013 -0.00003 -0.00036 -0.00005 185 4YY 0.00015 0.00004 0.00000 0.00042 -0.00011 186 4ZZ 0.00026 -0.00013 0.00003 -0.00010 0.00011 187 4XY -0.00037 0.00043 -0.00018 0.00034 0.00009 188 4XZ 0.00004 -0.00025 0.00013 -0.00002 -0.00009 189 4YZ 0.00011 -0.00024 0.00030 -0.00028 -0.00013 151 152 153 154 155 151 4YZ 0.00176 152 18 H 1S -0.00066 0.22308 153 2S -0.00033 0.17402 0.17390 154 19 H 1S 0.00684 -0.00698 -0.01670 0.21633 155 2S 0.00677 -0.01629 -0.02750 0.15744 0.13905 156 20 H 1S -0.01374 -0.00698 -0.01671 -0.00956 -0.00982 157 2S -0.01067 -0.01629 -0.02751 -0.00983 -0.01313 158 21 H 1S 0.00148 -0.04515 -0.08008 -0.00065 0.00024 159 2S 0.00346 -0.08157 -0.10414 -0.00188 0.00473 160 22 O 1S -0.00352 0.00882 0.00380 -0.00265 -0.00168 161 2S 0.00773 -0.02026 -0.00804 0.00783 0.00592 162 2PX 0.01169 -0.01764 -0.05782 0.02604 0.04529 163 2PY 0.00871 0.01429 0.03377 -0.02162 -0.04583 164 2PZ 0.00181 -0.07323 -0.14382 -0.00720 -0.00174 165 3S 0.01328 -0.04231 -0.01944 0.01278 0.00235 166 3PX 0.00718 -0.02176 -0.05370 0.01794 0.02953 167 3PY 0.00522 0.00881 0.02172 -0.01683 -0.03206 168 3PZ 0.00275 -0.06276 -0.10766 -0.00378 0.00109 169 4XX -0.00006 -0.00169 -0.00269 -0.00001 0.00043 170 4YY -0.00071 0.00011 -0.00215 0.00070 0.00214 171 4ZZ -0.00031 0.00542 0.00591 -0.00050 -0.00118 172 4XY -0.00048 0.00048 0.00124 0.00081 -0.00029 173 4XZ 0.00017 -0.00271 -0.00230 0.00096 0.00121 174 4YZ 0.00006 -0.00172 0.00267 -0.00078 -0.00077 175 23 O 1S 0.00026 0.00882 0.00380 0.01381 0.01476 176 2S -0.00053 -0.02026 -0.00804 -0.02885 -0.02983 177 2PX -0.00517 -0.01763 -0.05780 -0.01242 -0.01398 178 2PY -0.00299 -0.01424 -0.03367 0.01630 0.02130 179 2PZ 0.00258 -0.07323 -0.14383 0.04485 0.07872 180 3S -0.00035 -0.04231 -0.01945 -0.06874 -0.05968 181 3PX -0.00255 -0.02175 -0.05368 -0.00101 0.00489 182 3PY -0.00214 -0.00876 -0.02165 0.00948 0.01040 183 3PZ 0.00244 -0.06277 -0.10767 0.03317 0.05538 184 4XX -0.00015 -0.00169 -0.00269 0.00318 0.00069 185 4YY -0.00028 0.00010 -0.00215 0.00071 0.00183 186 4ZZ 0.00038 0.00543 0.00591 0.00465 0.00372 187 4XY -0.00021 -0.00048 -0.00123 -0.00297 -0.00316 188 4XZ -0.00022 -0.00271 -0.00231 -0.00407 -0.00183 189 4YZ -0.00003 0.00172 -0.00268 0.00290 0.00411 156 157 158 159 160 156 20 H 1S 0.21633 157 2S 0.15744 0.13908 158 21 H 1S -0.00065 0.00025 0.22324 159 2S -0.00187 0.00475 0.17383 0.16800 160 22 O 1S 0.01381 0.01476 0.01030 0.00523 2.07617 161 2S -0.02885 -0.02982 -0.02485 -0.01381 -0.17852 162 2PX -0.01240 -0.01394 0.06007 0.10765 0.01194 163 2PY -0.01633 -0.02134 0.01622 0.03907 -0.03979 164 2PZ 0.04485 0.07874 0.03285 0.08460 -0.00484 165 3S -0.06873 -0.05965 -0.04233 -0.01280 -0.25025 166 3PX -0.00100 0.00492 0.04934 0.07993 0.00831 167 3PY -0.00950 -0.01043 0.00919 0.02315 -0.02498 168 3PZ 0.03318 0.05541 0.03363 0.07528 -0.00413 169 4XX 0.00318 0.00069 0.00641 0.00592 -0.01542 170 4YY 0.00071 0.00184 -0.00047 -0.00329 -0.01261 171 4ZZ 0.00465 0.00372 -0.00220 -0.00256 -0.01308 172 4XY 0.00297 0.00316 0.00197 -0.00153 -0.00149 173 4XZ -0.00406 -0.00183 -0.00098 -0.00005 0.00386 174 4YZ -0.00290 -0.00412 -0.00007 -0.00097 0.00138 175 23 O 1S -0.00265 -0.00168 0.01030 0.00523 0.00097 176 2S 0.00783 0.00592 -0.02485 -0.01381 -0.00182 177 2PX 0.02604 0.04528 0.06007 0.10765 0.00678 178 2PY 0.02163 0.04583 -0.01623 -0.03912 0.01024 179 2PZ -0.00716 -0.00168 0.03283 0.08456 -0.00700 180 3S 0.01278 0.00236 -0.04233 -0.01280 -0.01230 181 3PX 0.01794 0.02952 0.04934 0.07993 0.00894 182 3PY 0.01683 0.03206 -0.00920 -0.02319 0.00420 183 3PZ -0.00376 0.00113 0.03362 0.07526 -0.00790 184 4XX -0.00001 0.00043 0.00642 0.00592 0.00029 185 4YY 0.00069 0.00214 -0.00047 -0.00329 0.00035 186 4ZZ -0.00050 -0.00118 -0.00220 -0.00256 -0.00011 187 4XY -0.00081 0.00029 -0.00197 0.00153 0.00085 188 4XZ 0.00096 0.00121 -0.00099 -0.00005 -0.00016 189 4YZ 0.00078 0.00077 0.00007 0.00097 -0.00062 161 162 163 164 165 161 2S 0.50326 162 2PX -0.02523 0.62837 163 2PY 0.07417 -0.02426 0.65646 164 2PZ 0.00413 0.14124 0.03802 0.73535 165 3S 0.60139 -0.05331 0.21832 0.05365 0.77285 166 3PX -0.01710 0.38925 -0.03315 0.15998 -0.03271 167 3PY 0.04691 -0.03305 0.42293 0.03396 0.13841 168 3PZ 0.00397 0.14645 0.04279 0.48992 0.04012 169 4XX -0.00223 0.01332 0.00386 0.00315 -0.00367 170 4YY -0.00825 -0.00183 -0.04033 -0.00212 -0.01808 171 4ZZ -0.00727 -0.00441 0.00475 -0.00750 -0.00848 172 4XY 0.00330 -0.02684 0.00749 -0.00425 0.00512 173 4XZ -0.00825 -0.00223 0.00148 0.00754 -0.00798 174 4YZ -0.00283 -0.00383 -0.00271 -0.02911 -0.00457 175 23 O 1S -0.00182 0.00678 -0.01024 -0.00701 -0.01230 176 2S 0.00426 -0.01314 0.02662 0.01230 0.02537 177 2PX -0.01313 -0.01233 0.00270 0.00606 -0.05118 178 2PY -0.02663 -0.00275 0.13340 0.00484 -0.05485 179 2PZ 0.01228 0.00606 -0.00473 0.00047 0.05296 180 3S 0.02538 -0.05119 0.05482 0.05303 0.07892 181 3PX -0.01958 -0.00796 0.00173 -0.00423 -0.04290 182 3PY -0.01141 -0.00446 0.10353 0.00869 -0.02628 183 3PZ 0.01507 0.00036 -0.00112 0.01008 0.04403 184 4XX -0.00037 0.00264 0.00298 -0.00164 -0.00096 185 4YY -0.00113 -0.00076 -0.00222 0.00043 -0.00485 186 4ZZ 0.00041 0.00104 0.00167 -0.00342 0.00053 187 4XY -0.00205 -0.00013 0.00306 0.00019 -0.00296 188 4XZ 0.00058 -0.00079 -0.00312 0.00099 0.00047 189 4YZ 0.00139 -0.00010 -0.00158 0.00051 0.00225 166 167 168 169 170 166 3PX 0.25208 167 3PY -0.03041 0.27430 168 3PZ 0.13864 0.03240 0.33512 169 4XX 0.00774 0.00194 0.00294 0.00095 170 4YY 0.00009 -0.02560 -0.00291 -0.00023 0.00288 171 4ZZ -0.00339 0.00311 -0.00492 0.00003 -0.00016 172 4XY -0.01636 0.00556 -0.00483 -0.00039 -0.00028 173 4XZ -0.00075 0.00127 0.00455 -0.00008 0.00001 174 4YZ -0.00498 -0.00211 -0.01868 -0.00016 0.00012 175 23 O 1S 0.00894 -0.00419 -0.00791 0.00029 0.00035 176 2S -0.01959 0.01140 0.01508 -0.00037 -0.00113 177 2PX -0.00797 0.00443 0.00036 0.00264 -0.00076 178 2PY -0.00176 0.10354 0.00120 -0.00298 0.00222 179 2PZ -0.00423 -0.00861 0.01008 -0.00164 0.00044 180 3S -0.04291 0.02626 0.04407 -0.00096 -0.00484 181 3PX -0.00551 0.00284 -0.00260 0.00128 -0.00003 182 3PY -0.00286 0.07783 0.00410 -0.00161 0.00026 183 3PZ -0.00260 -0.00404 0.01499 -0.00106 -0.00040 184 4XX 0.00128 0.00161 -0.00106 0.00042 -0.00027 185 4YY -0.00003 -0.00026 -0.00040 -0.00027 0.00083 186 4ZZ 0.00050 0.00097 -0.00229 -0.00003 -0.00026 187 4XY -0.00043 0.00232 0.00000 -0.00005 -0.00012 188 4XZ -0.00025 -0.00190 0.00055 -0.00003 0.00015 189 4YZ -0.00057 -0.00135 0.00007 0.00000 0.00012 171 172 173 174 175 171 4ZZ 0.00071 172 4XY 0.00027 0.00152 173 4XZ -0.00008 0.00008 0.00049 174 4YZ 0.00022 -0.00006 -0.00026 0.00141 175 23 O 1S -0.00011 -0.00085 -0.00016 0.00062 2.07617 176 2S 0.00041 0.00205 0.00058 -0.00139 -0.17852 177 2PX 0.00104 0.00013 -0.00079 0.00009 0.01193 178 2PY -0.00167 0.00306 0.00312 -0.00157 0.03980 179 2PZ -0.00342 -0.00019 0.00100 -0.00051 -0.00482 180 3S 0.00053 0.00296 0.00047 -0.00225 -0.25025 181 3PX 0.00051 0.00043 -0.00025 0.00057 0.00831 182 3PY -0.00097 0.00232 0.00190 -0.00135 0.02499 183 3PZ -0.00228 0.00000 0.00056 -0.00007 -0.00411 184 4XX -0.00003 0.00005 -0.00003 0.00000 -0.01542 185 4YY -0.00026 0.00012 0.00015 -0.00012 -0.01261 186 4ZZ 0.00024 -0.00001 -0.00007 0.00006 -0.01308 187 4XY 0.00001 -0.00026 0.00003 0.00012 0.00149 188 4XZ -0.00007 -0.00003 0.00003 -0.00002 0.00386 189 4YZ -0.00006 0.00013 0.00002 -0.00028 -0.00138 176 177 178 179 180 176 2S 0.50326 177 2PX -0.02521 0.62836 178 2PY -0.07417 0.02415 0.65655 179 2PZ 0.00407 0.14125 -0.03805 0.73528 180 3S 0.60138 -0.05329 -0.21838 0.05351 0.77283 181 3PX -0.01710 0.38923 0.03301 0.16002 -0.03270 182 3PY -0.04692 0.03292 0.42302 -0.03396 -0.13845 183 3PZ 0.00395 0.14649 -0.04280 0.48985 0.04004 184 4XX -0.00223 0.01331 -0.00387 0.00314 -0.00367 185 4YY -0.00825 -0.00183 0.04034 -0.00212 -0.01809 186 4ZZ -0.00726 -0.00440 -0.00475 -0.00747 -0.00847 187 4XY -0.00330 0.02684 0.00748 0.00426 -0.00511 188 4XZ -0.00826 -0.00221 -0.00148 0.00754 -0.00798 189 4YZ 0.00283 0.00383 -0.00269 0.02912 0.00456 181 182 183 184 185 181 3PX 0.25206 182 3PY 0.03028 0.27437 183 3PZ 0.13867 -0.03240 0.33505 184 4XX 0.00773 -0.00194 0.00293 0.00095 185 4YY 0.00009 0.02560 -0.00291 -0.00023 0.00288 186 4ZZ -0.00339 -0.00311 -0.00490 0.00003 -0.00016 187 4XY 0.01636 0.00555 0.00483 0.00039 0.00028 188 4XZ -0.00073 -0.00127 0.00454 -0.00008 0.00001 189 4YZ 0.00498 -0.00210 0.01868 0.00016 -0.00011 186 187 188 189 186 4ZZ 0.00071 187 4XY -0.00027 0.00152 188 4XZ -0.00008 -0.00008 0.00048 189 4YZ -0.00022 -0.00006 0.00026 0.00141 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05517 2 2S -0.01302 0.32316 3 2PX 0.00000 0.00000 0.35993 4 2PY 0.00000 0.00000 0.00000 0.40873 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38741 6 3S -0.03768 0.23765 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10672 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07895 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10154 10 4XX -0.00096 -0.00810 0.00000 0.00000 0.00000 11 4YY -0.00144 0.00102 0.00000 0.00000 0.00000 12 4ZZ -0.00105 -0.00568 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00196 0.03100 0.00194 0.09569 0.00083 17 2S -0.00122 0.01284 0.00095 0.06306 0.00008 18 3 C 1S 0.00000 -0.00054 -0.00019 -0.00063 -0.00203 19 2S -0.00058 0.01165 0.00305 0.00912 0.03058 20 2PX -0.00017 0.00255 0.00941 0.00032 0.01711 21 2PY -0.00061 0.00938 0.00141 -0.00045 0.02539 22 2PZ -0.00214 0.03102 0.01351 0.02418 0.03247 23 3S 0.00077 0.00450 0.00095 0.01001 0.01355 24 3PX 0.00021 -0.00032 0.01836 -0.00098 0.00729 25 3PY -0.00044 0.00423 0.00039 0.00110 0.01387 26 3PZ -0.00036 0.01359 0.00486 0.00776 0.00066 27 4XX 0.00001 -0.00032 0.00005 -0.00016 -0.00054 28 4YY 0.00001 -0.00043 -0.00006 -0.00024 -0.00065 29 4ZZ -0.00010 0.00150 0.00067 0.00179 -0.00083 30 4XY -0.00002 0.00018 0.00022 0.00000 0.00048 31 4XZ -0.00003 0.00035 0.00073 0.00036 0.00039 32 4YZ -0.00013 0.00136 0.00045 -0.00002 0.00154 33 4 H 1S 0.00000 -0.00020 -0.00009 0.00000 -0.00061 34 2S 0.00025 -0.00358 -0.00147 0.00000 -0.00933 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 -0.00010 -0.00001 -0.00025 -0.00015 37 2PX 0.00000 -0.00003 -0.00004 -0.00002 -0.00004 38 2PY 0.00000 -0.00031 -0.00001 -0.00052 -0.00035 39 2PZ 0.00000 -0.00004 -0.00003 -0.00005 -0.00004 40 3S -0.00003 -0.00089 0.00005 -0.00509 0.00134 41 3PX 0.00000 -0.00018 -0.00114 0.00001 0.00000 42 3PY 0.00009 -0.00205 -0.00027 -0.00537 0.00097 43 3PZ -0.00010 0.00057 -0.00014 0.00032 0.00043 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00002 0.00001 0.00006 0.00002 46 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00001 47 4XY 0.00000 0.00000 0.00001 0.00000 0.00002 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00013 0.00001 0.00019 0.00033 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 54 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 55 2PY 0.00000 -0.00007 0.00000 -0.00022 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 57 3S 0.00008 -0.00086 0.00000 -0.00126 0.00000 58 3PX 0.00000 0.00000 -0.00147 0.00000 0.00000 59 3PY 0.00012 -0.00069 0.00000 0.00101 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00002 0.00000 0.00006 0.00000 69 9 C 1S 0.00000 -0.00020 -0.00065 -0.00024 -0.00047 70 2S -0.00021 0.00526 0.01251 0.00420 0.00914 71 2PX -0.00081 0.01639 0.01543 0.00962 0.02105 72 2PY -0.00019 0.00387 0.00935 -0.00062 0.00448 73 2PZ -0.00047 0.00908 0.01928 0.00519 0.00373 74 3S 0.00046 0.00527 0.01422 0.00998 0.01300 75 3PX -0.00074 0.01273 0.00185 0.00588 0.01210 76 3PY -0.00021 0.00169 0.00640 0.00055 0.00234 77 3PZ -0.00038 0.00714 0.01299 0.00306 -0.00201 78 4XX -0.00002 0.00048 -0.00069 0.00047 0.00111 79 4YY 0.00000 -0.00018 -0.00021 -0.00006 -0.00014 80 4ZZ 0.00000 0.00007 0.00064 0.00011 -0.00046 81 4XY -0.00003 0.00055 0.00041 0.00004 0.00063 82 4XZ -0.00007 0.00116 0.00081 0.00061 0.00008 83 4YZ -0.00002 0.00032 0.00063 0.00002 0.00008 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00002 -0.00003 -0.00009 -0.00002 86 2PX 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 87 2PY 0.00000 -0.00012 -0.00014 -0.00029 -0.00005 88 2PZ 0.00000 -0.00002 -0.00002 -0.00002 0.00000 89 3S -0.00002 -0.00048 0.00041 -0.00370 -0.00071 90 3PX -0.00001 -0.00032 -0.00005 -0.00011 -0.00030 91 3PY 0.00009 -0.00232 -0.00098 -0.00471 -0.00077 92 3PZ 0.00000 -0.00025 -0.00008 -0.00037 0.00008 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 99 11 H 1S 0.00000 -0.00012 -0.00008 0.00000 -0.00044 100 2S 0.00017 -0.00242 -0.00014 -0.00011 -0.00793 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00006 0.00021 0.00011 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00008 0.00001 0.00016 0.00016 105 14 H 1S 0.00000 -0.00019 -0.00044 -0.00001 -0.00004 106 2S 0.00017 -0.00331 -0.00769 -0.00007 -0.00015 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00003 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 124 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 125 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 126 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 127 3S 0.00000 -0.00045 -0.00015 -0.00095 0.00006 128 3PX 0.00001 -0.00034 -0.00004 -0.00022 -0.00047 129 3PY 0.00000 -0.00026 0.00007 -0.00062 0.00039 130 3PZ 0.00001 -0.00050 -0.00014 -0.00021 0.00004 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 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 138 2S 0.00000 -0.00021 0.00045 0.00007 0.00024 139 2PX 0.00000 0.00016 0.00304 0.00065 0.00207 140 2PY 0.00000 -0.00003 0.00045 -0.00002 0.00019 141 2PZ 0.00000 0.00026 0.00288 0.00038 0.00123 142 3S 0.00020 0.00029 0.00460 0.00173 0.00043 143 3PX 0.00012 -0.00169 0.00512 0.00186 0.00771 144 3PY 0.00002 -0.00074 0.00207 0.00040 0.00164 145 3PZ 0.00000 0.00158 0.00947 0.00127 0.00119 146 4XX 0.00000 0.00006 0.00009 0.00004 0.00017 147 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 148 4ZZ 0.00000 0.00000 -0.00001 0.00001 -0.00003 149 4XY 0.00000 0.00002 0.00004 0.00000 0.00004 150 4XZ 0.00000 0.00008 0.00023 0.00005 0.00010 151 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00001 0.00007 0.00001 -0.00002 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00002 0.00005 0.00006 0.00009 156 20 H 1S 0.00000 -0.00004 -0.00006 0.00000 -0.00013 157 2S 0.00006 -0.00094 -0.00198 0.00002 -0.00351 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 165 3S 0.00000 -0.00011 -0.00059 0.00000 -0.00001 166 3PX 0.00001 -0.00045 -0.00250 -0.00005 -0.00023 167 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 168 3PZ 0.00000 -0.00006 -0.00049 -0.00001 0.00011 169 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.31802 7 3PX 0.00000 0.11478 8 3PY 0.00000 0.00000 0.06073 9 3PZ 0.00000 0.00000 0.00000 0.10188 10 4XX -0.00571 0.00000 0.00000 0.00000 0.00135 11 4YY 0.00250 0.00000 0.00000 0.00000 -0.00016 12 4ZZ -0.00548 0.00000 0.00000 0.00000 0.00005 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04283 0.00022 0.04405 0.00059 -0.00105 17 2S 0.02129 -0.00060 0.04340 -0.00035 -0.00217 18 3 C 1S -0.00062 -0.00001 -0.00059 -0.00147 0.00001 19 2S 0.01317 0.00051 0.00697 0.01742 -0.00053 20 2PX 0.00072 0.02021 -0.00091 0.00898 0.00006 21 2PY 0.00612 0.00050 -0.00052 0.01137 -0.00018 22 2PZ 0.03379 0.00593 0.01046 0.00299 -0.00082 23 3S -0.01643 0.00010 0.00379 0.00295 -0.00034 24 3PX -0.00311 0.03463 -0.00163 0.00639 -0.00035 25 3PY 0.00208 -0.00070 0.00152 0.01038 -0.00047 26 3PZ 0.01382 0.00466 0.00395 0.00040 0.00005 27 4XX -0.00084 -0.00020 -0.00029 0.00007 0.00001 28 4YY -0.00069 -0.00021 -0.00055 -0.00034 -0.00001 29 4ZZ 0.00222 0.00072 0.00085 -0.00109 0.00002 30 4XY 0.00007 0.00025 0.00001 0.00014 0.00000 31 4XZ 0.00003 0.00050 0.00001 0.00004 0.00000 32 4YZ 0.00071 0.00006 0.00004 0.00008 -0.00006 33 4 H 1S -0.00361 0.00018 -0.00007 -0.00367 0.00001 34 2S -0.01395 0.00008 -0.00017 -0.01490 0.00036 35 5 C 1S 0.00005 0.00001 0.00006 0.00006 0.00000 36 2S -0.00118 -0.00012 -0.00137 -0.00129 0.00000 37 2PX -0.00027 -0.00092 -0.00029 -0.00060 0.00000 38 2PY -0.00173 -0.00048 0.00050 -0.00215 0.00000 39 2PZ -0.00161 -0.00027 -0.00025 -0.00015 0.00000 40 3S -0.00103 -0.00067 -0.00699 0.00340 -0.00009 41 3PX 0.00001 -0.00431 -0.00010 -0.00090 -0.00001 42 3PY -0.00372 -0.00149 -0.00236 0.00225 -0.00019 43 3PZ -0.00096 -0.00068 0.00047 -0.00075 -0.00003 44 4XX 0.00003 0.00002 0.00000 -0.00002 0.00000 45 4YY 0.00012 0.00004 0.00017 -0.00004 0.00000 46 4ZZ 0.00002 -0.00004 0.00005 0.00011 0.00000 47 4XY 0.00000 0.00016 -0.00001 0.00008 0.00000 48 4XZ 0.00001 -0.00003 0.00000 0.00000 0.00000 49 4YZ 0.00022 0.00004 0.00021 0.00003 0.00000 50 6 H 1S 0.00010 0.00001 0.00005 0.00019 0.00000 51 2S 0.00160 0.00002 0.00097 0.00235 0.00000 52 7 C 1S 0.00008 0.00000 0.00012 0.00000 0.00000 53 2S -0.00085 0.00000 -0.00069 0.00000 0.00000 54 2PX 0.00000 -0.00147 0.00000 0.00000 0.00000 55 2PY -0.00126 0.00000 0.00101 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 57 3S -0.00482 0.00000 -0.00172 0.00000 0.00000 58 3PX 0.00000 -0.00731 0.00000 0.00000 0.00000 59 3PY -0.00173 0.00000 0.00472 0.00000 -0.00001 60 3PZ 0.00000 0.00000 0.00000 -0.00401 0.00000 61 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 62 4YY 0.00002 0.00000 -0.00002 0.00000 0.00000 63 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 64 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 67 8 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 68 2S 0.00024 0.00003 -0.00008 0.00002 0.00000 69 9 C 1S 0.00006 -0.00023 -0.00022 -0.00027 -0.00003 70 2S 0.00388 0.00558 0.00301 0.00453 0.00073 71 2PX 0.01298 0.00132 0.00127 0.00978 -0.00076 72 2PY 0.00264 0.00523 -0.00128 0.00241 0.00054 73 2PZ 0.01103 0.00698 0.00176 -0.00164 0.00115 74 3S -0.00920 0.00006 0.00604 0.00746 0.00186 75 3PX 0.00556 -0.00475 0.00058 0.00672 -0.00063 76 3PY -0.00043 0.00523 -0.00005 0.00065 0.00051 77 3PZ 0.00617 0.00738 0.00054 -0.00174 0.00099 78 4XX 0.00151 -0.00125 0.00055 0.00146 0.00007 79 4YY -0.00038 0.00007 -0.00037 -0.00036 -0.00004 80 4ZZ -0.00059 0.00141 -0.00011 -0.00086 -0.00008 81 4XY 0.00020 0.00003 0.00018 0.00016 -0.00004 82 4XZ 0.00049 0.00005 0.00004 -0.00001 -0.00007 83 4YZ 0.00017 0.00014 0.00008 0.00000 0.00002 84 10 C 1S 0.00000 0.00001 0.00004 0.00003 0.00000 85 2S -0.00030 -0.00026 -0.00097 -0.00048 0.00000 86 2PX 0.00034 -0.00005 0.00142 -0.00069 0.00000 87 2PY -0.00118 -0.00111 -0.00106 -0.00081 -0.00001 88 2PZ -0.00024 -0.00020 0.00046 0.00006 0.00000 89 3S -0.00179 0.00240 -0.00730 -0.00371 -0.00008 90 3PX 0.00133 0.00054 0.00252 -0.00135 0.00000 91 3PY -0.00437 -0.00073 -0.00396 -0.00205 -0.00019 92 3PZ -0.00087 -0.00032 0.00013 0.00050 -0.00002 93 4XX -0.00003 0.00010 0.00000 -0.00003 0.00000 94 4YY 0.00002 -0.00011 0.00005 0.00003 0.00000 95 4ZZ 0.00002 -0.00006 -0.00003 0.00003 0.00000 96 4XY 0.00002 0.00001 0.00000 0.00006 0.00000 97 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 98 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 99 11 H 1S -0.00292 0.00038 -0.00004 -0.00296 -0.00001 100 2S -0.01233 0.00418 -0.00036 -0.01456 -0.00037 101 12 H 1S -0.00003 0.00022 -0.00013 0.00003 0.00000 102 2S -0.00019 0.00192 -0.00029 0.00018 -0.00001 103 13 H 1S 0.00005 0.00001 -0.00004 0.00007 0.00000 104 2S 0.00061 -0.00020 -0.00002 0.00116 0.00001 105 14 H 1S -0.00058 -0.00513 0.00029 -0.00014 0.00014 106 2S 0.00030 -0.01844 0.00080 0.00093 0.00097 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 -0.00001 -0.00001 0.00000 0.00000 109 2PX 0.00003 -0.00001 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 112 3S 0.00008 0.00008 -0.00003 0.00000 0.00000 113 3PX -0.00011 -0.00002 -0.00017 0.00000 0.00000 114 3PY -0.00008 0.00029 0.00000 0.00000 0.00000 115 3PZ 0.00001 0.00001 0.00000 0.00022 0.00000 116 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 123 2S -0.00013 -0.00028 -0.00014 -0.00025 0.00000 124 2PX 0.00010 -0.00023 0.00046 -0.00002 0.00000 125 2PY -0.00016 -0.00060 0.00003 -0.00070 0.00000 126 2PZ -0.00011 -0.00058 0.00025 0.00000 0.00000 127 3S -0.00177 -0.00094 -0.00113 -0.00043 -0.00001 128 3PX 0.00010 -0.00059 0.00097 -0.00094 -0.00002 129 3PY -0.00123 0.00116 -0.00044 -0.00006 0.00002 130 3PZ -0.00073 -0.00159 0.00065 -0.00004 0.00002 131 4XX 0.00000 -0.00002 0.00003 0.00000 0.00000 132 4YY 0.00002 0.00002 0.00001 0.00001 0.00000 133 4ZZ -0.00001 0.00000 -0.00003 -0.00001 0.00000 134 4XY 0.00001 0.00005 0.00003 0.00006 0.00000 135 4XZ 0.00001 -0.00002 0.00002 -0.00001 0.00000 136 4YZ 0.00003 0.00008 0.00003 0.00002 0.00000 137 17 C 1S 0.00009 0.00003 -0.00003 -0.00016 0.00000 138 2S -0.00042 0.00022 0.00050 0.00164 0.00004 139 2PX 0.00080 0.00633 0.00133 0.00766 0.00007 140 2PY -0.00006 0.00099 -0.00007 0.00146 0.00004 141 2PZ 0.00332 0.00876 0.00159 0.00194 0.00012 142 3S 0.00511 0.00667 0.00275 0.00512 0.00023 143 3PX -0.00093 0.00518 0.00187 0.01335 0.00045 144 3PY -0.00038 0.00356 -0.00003 0.00296 0.00016 145 3PZ 0.00746 0.01397 0.00240 -0.00060 0.00034 146 4XX 0.00083 0.00048 0.00027 0.00084 0.00000 147 4YY -0.00021 -0.00021 -0.00005 -0.00022 0.00000 148 4ZZ -0.00033 -0.00004 -0.00013 -0.00017 0.00000 149 4XY 0.00001 0.00005 0.00005 0.00007 0.00000 150 4XZ 0.00024 0.00033 0.00009 0.00010 0.00000 151 4YZ 0.00004 0.00011 0.00001 0.00000 0.00000 152 18 H 1S 0.00002 0.00001 0.00002 -0.00001 0.00000 153 2S 0.00066 0.00050 0.00041 -0.00027 0.00000 154 19 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 155 2S 0.00026 0.00073 0.00006 0.00092 0.00000 156 20 H 1S -0.00147 -0.00163 0.00004 -0.00098 0.00000 157 2S -0.00766 -0.00799 0.00016 -0.00894 -0.00008 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00005 -0.00005 -0.00003 -0.00001 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 161 2S 0.00010 -0.00012 0.00004 -0.00009 0.00000 162 2PX -0.00087 -0.00198 -0.00011 -0.00039 0.00000 163 2PY -0.00003 0.00004 -0.00004 -0.00001 0.00000 164 2PZ -0.00029 -0.00035 -0.00004 0.00022 0.00000 165 3S -0.00076 -0.00178 0.00010 -0.00063 0.00000 166 3PX -0.00683 -0.01004 -0.00059 -0.00203 0.00012 167 3PY -0.00016 0.00021 -0.00032 -0.00006 0.00000 168 3PZ -0.00190 -0.00201 -0.00017 0.00198 0.00002 169 4XX -0.00001 0.00020 0.00000 0.00003 0.00000 170 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 171 4ZZ 0.00001 -0.00005 0.00000 0.00000 0.00000 172 4XY 0.00001 0.00002 -0.00002 0.00000 0.00000 173 4XZ 0.00000 0.00004 0.00000 -0.00001 0.00000 174 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 177 2PX -0.00001 0.00002 -0.00002 0.00000 0.00000 178 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00009 0.00003 -0.00010 -0.00002 0.00000 181 3PX -0.00004 0.00025 -0.00023 0.00002 0.00000 182 3PY -0.00009 0.00008 0.00002 0.00001 0.00000 183 3PZ -0.00001 0.00003 -0.00006 0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00180 12 4ZZ -0.00025 0.00133 13 4XY 0.00000 0.00000 0.00048 14 4XZ 0.00000 0.00000 0.00000 0.00093 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 16 2 H 1S 0.00730 -0.00117 0.00024 0.00002 0.00010 17 2S 0.00665 -0.00264 0.00004 0.00001 0.00003 18 3 C 1S 0.00002 -0.00013 -0.00001 -0.00004 -0.00012 19 2S -0.00043 0.00173 0.00016 0.00036 0.00130 20 2PX -0.00002 0.00080 0.00019 0.00088 0.00045 21 2PY -0.00023 0.00179 0.00000 0.00026 -0.00003 22 2PZ -0.00034 -0.00096 0.00046 0.00041 0.00165 23 3S -0.00140 0.00251 0.00005 0.00010 0.00034 24 3PX -0.00001 0.00079 0.00019 0.00087 0.00004 25 3PY -0.00040 0.00099 -0.00001 0.00000 -0.00001 26 3PZ -0.00031 -0.00082 0.00007 0.00004 0.00004 27 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 28 4YY 0.00004 -0.00009 0.00000 -0.00003 0.00000 29 4ZZ -0.00015 0.00002 0.00001 0.00003 -0.00008 30 4XY 0.00000 -0.00003 0.00000 -0.00002 0.00000 31 4XZ -0.00005 0.00005 0.00002 -0.00003 0.00000 32 4YZ 0.00001 -0.00007 0.00000 -0.00004 0.00002 33 4 H 1S -0.00001 0.00008 0.00000 0.00003 0.00000 34 2S -0.00034 0.00042 0.00000 0.00011 -0.00003 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00003 -0.00001 0.00000 0.00000 0.00002 37 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 38 2PY 0.00014 -0.00002 0.00001 0.00000 0.00010 39 2PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 40 3S 0.00043 -0.00010 0.00001 -0.00002 0.00014 41 3PX -0.00002 0.00007 0.00003 0.00011 0.00001 42 3PY 0.00069 -0.00016 0.00000 -0.00001 0.00018 43 3PZ 0.00000 -0.00004 0.00002 0.00001 0.00002 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00002 0.00001 0.00000 0.00000 0.00000 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00002 0.00001 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 59 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 C 1S 0.00001 0.00000 -0.00003 -0.00006 -0.00002 70 2S -0.00027 -0.00002 0.00046 0.00104 0.00035 71 2PX -0.00031 0.00022 0.00041 0.00065 0.00066 72 2PY -0.00005 0.00016 0.00005 0.00056 0.00002 73 2PZ -0.00020 -0.00049 0.00056 0.00004 0.00011 74 3S -0.00154 0.00016 0.00022 0.00071 0.00022 75 3PX -0.00070 0.00061 0.00002 0.00003 0.00019 76 3PY -0.00035 0.00007 0.00011 0.00016 0.00004 77 3PZ -0.00040 -0.00066 0.00014 0.00000 -0.00002 78 4XX -0.00003 -0.00009 -0.00002 0.00000 0.00000 79 4YY 0.00002 -0.00002 0.00000 -0.00003 0.00000 80 4ZZ -0.00003 0.00003 -0.00002 0.00001 -0.00001 81 4XY 0.00000 -0.00001 0.00000 0.00001 0.00000 82 4XZ -0.00002 0.00000 0.00003 0.00002 0.00000 83 4YZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00029 -0.00008 0.00005 0.00001 0.00001 90 3PX -0.00001 -0.00002 0.00000 0.00000 0.00001 91 3PY 0.00058 -0.00009 0.00013 -0.00006 0.00005 92 3PZ 0.00002 0.00000 0.00001 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00009 0.00000 0.00003 0.00000 100 2S -0.00014 0.00094 -0.00001 0.00003 -0.00002 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 106 2S -0.00013 -0.00020 -0.00003 -0.00004 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 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 0.00004 0.00001 0.00000 0.00002 0.00001 128 3PX -0.00001 0.00007 0.00001 0.00004 0.00001 129 3PY 0.00005 -0.00006 0.00000 -0.00003 0.00001 130 3PZ -0.00001 0.00003 0.00001 0.00002 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00001 0.00001 0.00001 0.00008 0.00001 139 2PX -0.00003 0.00005 0.00004 0.00022 0.00004 140 2PY 0.00000 0.00002 0.00000 0.00006 0.00000 141 2PZ -0.00001 -0.00002 0.00004 0.00007 0.00002 142 3S -0.00026 0.00013 0.00005 0.00025 0.00002 143 3PX -0.00031 0.00028 0.00004 0.00028 0.00010 144 3PY 0.00000 -0.00003 0.00000 0.00010 -0.00002 145 3PZ -0.00010 -0.00001 0.00008 0.00009 0.00001 146 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 157 2S -0.00004 0.00022 0.00000 0.00006 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21686 17 2S 0.11422 0.16206 18 3 C 1S 0.00000 0.00017 2.05295 19 2S -0.00017 -0.00257 -0.01349 0.32502 20 2PX -0.00001 0.00006 0.00000 0.00000 0.36340 21 2PY -0.00045 -0.00632 0.00000 0.00000 0.00000 22 2PZ -0.00024 -0.00279 0.00000 0.00000 0.00000 23 3S -0.00377 -0.01258 -0.02978 0.19851 0.00000 24 3PX 0.00002 0.00033 0.00000 0.00000 0.12723 25 3PY -0.00018 -0.00268 0.00000 0.00000 0.00000 26 3PZ -0.00156 -0.00479 0.00000 0.00000 0.00000 27 4XX 0.00000 -0.00002 -0.00099 -0.00888 0.00000 28 4YY 0.00008 0.00091 -0.00134 -0.00218 0.00000 29 4ZZ -0.00002 -0.00054 -0.00138 -0.00161 0.00000 30 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 31 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 32 4YZ 0.00006 0.00015 0.00000 0.00000 0.00000 33 4 H 1S -0.00001 -0.00100 -0.00202 0.03149 0.01813 34 2S -0.00094 -0.00541 -0.00127 0.01259 0.01204 35 5 C 1S 0.00000 0.00000 0.00000 -0.00047 0.00000 36 2S 0.00000 0.00013 -0.00047 0.00944 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.01700 38 2PY 0.00000 0.00051 -0.00258 0.03986 0.00000 39 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 40 3S 0.00014 0.00198 -0.00031 0.01123 0.00000 41 3PX 0.00000 -0.00003 0.00000 0.00000 0.02856 42 3PY 0.00033 0.00371 -0.00164 0.02304 0.00000 43 3PZ -0.00001 0.00008 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00000 -0.00038 0.00000 45 4YY 0.00000 -0.00001 -0.00025 0.00350 0.00000 46 4ZZ 0.00000 0.00000 0.00000 -0.00051 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00210 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 -0.00017 -0.00002 51 2S 0.00000 -0.00014 0.00019 -0.00256 -0.00052 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00002 0.00000 -0.00010 -0.00003 54 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00004 55 2PY 0.00000 0.00006 0.00000 -0.00025 -0.00002 56 2PZ 0.00000 0.00000 0.00000 -0.00015 -0.00004 57 3S 0.00000 0.00024 0.00005 -0.00118 -0.00027 58 3PX 0.00000 0.00003 0.00001 -0.00012 -0.00093 59 3PY -0.00003 -0.00007 0.00006 -0.00137 -0.00029 60 3PZ 0.00000 0.00002 0.00006 -0.00129 -0.00060 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00003 0.00000 63 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00001 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00013 0.00000 69 9 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 70 2S -0.00012 -0.00240 0.00000 -0.00004 -0.00009 71 2PX -0.00019 -0.00316 0.00000 -0.00008 0.00002 72 2PY -0.00029 -0.00449 0.00000 0.00000 0.00000 73 2PZ -0.00008 -0.00121 0.00000 -0.00016 -0.00019 74 3S -0.00437 -0.01596 0.00004 -0.00066 -0.00255 75 3PX -0.00234 -0.00737 0.00006 -0.00109 0.00014 76 3PY -0.00114 -0.00495 0.00000 0.00003 0.00006 77 3PZ -0.00094 -0.00275 0.00010 -0.00166 -0.00039 78 4XX -0.00001 -0.00024 0.00000 0.00000 -0.00002 79 4YY 0.00005 0.00067 0.00000 0.00000 0.00000 80 4ZZ -0.00001 -0.00013 0.00000 0.00001 0.00006 81 4XY 0.00003 0.00007 0.00000 0.00000 0.00000 82 4XZ 0.00000 -0.00005 0.00000 0.00001 0.00002 83 4YZ 0.00001 0.00003 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00007 0.00000 0.00000 -0.00001 86 2PX 0.00000 0.00003 0.00000 0.00000 -0.00001 87 2PY 0.00000 0.00030 0.00000 0.00000 0.00001 88 2PZ 0.00000 0.00001 0.00000 -0.00001 -0.00002 89 3S 0.00008 0.00141 0.00002 -0.00042 -0.00039 90 3PX 0.00000 0.00013 0.00001 -0.00020 -0.00009 91 3PY 0.00025 0.00311 0.00001 -0.00024 0.00051 92 3PZ 0.00000 0.00010 0.00001 -0.00017 -0.00020 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00001 -0.00031 0.00000 0.00000 0.00000 100 2S -0.00041 -0.00063 0.00000 0.00013 0.00022 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00011 0.00000 0.00001 0.00015 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 -0.00013 0.00000 0.00000 -0.00001 106 2S -0.00018 -0.00059 0.00000 -0.00005 -0.00052 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00002 0.00000 -0.00002 -0.00024 113 3PX 0.00000 -0.00004 0.00000 -0.00003 0.00053 114 3PY 0.00000 -0.00004 0.00000 0.00000 0.00004 115 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00026 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00002 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00001 0.00000 0.00000 -0.00003 127 3S 0.00003 0.00067 0.00001 -0.00029 -0.00025 128 3PX 0.00000 0.00005 0.00000 -0.00001 -0.00021 129 3PY 0.00005 0.00074 0.00000 -0.00018 0.00040 130 3PZ -0.00001 0.00002 0.00001 -0.00034 -0.00111 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 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 138 2S -0.00001 -0.00037 0.00000 -0.00001 -0.00002 139 2PX -0.00003 -0.00091 0.00000 -0.00002 -0.00001 140 2PY -0.00003 -0.00095 0.00000 0.00000 0.00000 141 2PZ -0.00001 -0.00047 0.00000 -0.00005 0.00000 142 3S -0.00086 -0.00527 0.00001 0.00020 -0.00047 143 3PX -0.00095 -0.00376 0.00002 -0.00076 -0.00013 144 3PY 0.00036 0.00076 0.00000 0.00000 0.00000 145 3PZ -0.00025 -0.00182 0.00007 -0.00060 -0.00077 146 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00011 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00001 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00001 151 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00000 -0.00001 0.00050 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00006 0.00000 0.00000 0.00002 156 20 H 1S -0.00001 -0.00034 0.00000 0.00000 0.00000 157 2S -0.00024 0.00005 0.00000 0.00007 -0.00008 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00009 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 165 3S -0.00001 0.00068 0.00000 -0.00004 -0.00014 166 3PX -0.00005 0.00025 0.00000 -0.00012 -0.00028 167 3PY -0.00001 0.00051 0.00000 0.00000 -0.00004 168 3PZ 0.00000 0.00013 0.00000 -0.00008 -0.00008 169 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 170 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 181 3PX 0.00000 -0.00001 0.00000 0.00001 0.00004 182 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2PY 0.41333 22 2PZ 0.00000 0.39763 23 3S 0.00000 0.00000 0.24264 24 3PX 0.00000 0.00000 0.00000 0.15164 25 3PY 0.07744 0.00000 0.00000 0.00000 0.05598 26 3PZ 0.00000 0.07064 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00516 0.00000 0.00000 28 4YY 0.00000 0.00000 -0.00166 0.00000 0.00000 29 4ZZ 0.00000 0.00000 -0.00035 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.02479 0.05557 0.04384 0.00879 0.01008 34 2S 0.01572 0.03693 0.03818 0.00851 0.00798 35 5 C 1S -0.00258 0.00000 -0.00031 0.00000 -0.00164 36 2S 0.03986 0.00000 0.01123 0.00000 0.02304 37 2PX 0.00000 0.00000 0.00000 0.02856 0.00000 38 2PY 0.09660 0.00000 0.03185 0.00000 0.01794 39 2PZ 0.00000 0.00487 0.00000 0.00000 0.00000 40 3S 0.03185 0.00000 -0.00469 0.00000 0.01201 41 3PX 0.00000 0.00000 0.00000 0.05007 0.00000 42 3PY 0.01794 0.00000 0.01201 0.00000 0.00204 43 3PZ 0.00000 0.01310 0.00000 0.00000 0.00000 44 4XX -0.00085 0.00000 -0.00089 0.00000 -0.00071 45 4YY 0.00213 0.00000 0.00372 0.00000 0.00108 46 4ZZ -0.00132 0.00000 -0.00191 0.00000 -0.00198 47 4XY 0.00000 0.00000 0.00000 0.00132 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00201 0.00000 0.00000 0.00000 50 6 H 1S -0.00056 -0.00012 -0.00419 0.00002 -0.00349 51 2S -0.00815 -0.00191 -0.01671 -0.00040 -0.01357 52 7 C 1S 0.00000 0.00000 -0.00003 0.00000 0.00009 53 2S -0.00031 -0.00004 -0.00089 -0.00018 -0.00204 54 2PX -0.00001 -0.00003 0.00005 -0.00114 -0.00027 55 2PY -0.00052 -0.00005 -0.00509 0.00001 -0.00537 56 2PZ -0.00035 -0.00004 0.00134 0.00000 0.00097 57 3S -0.00173 -0.00161 -0.00104 0.00000 -0.00372 58 3PX -0.00048 -0.00027 -0.00067 -0.00432 -0.00150 59 3PY 0.00050 -0.00025 -0.00699 -0.00010 -0.00236 60 3PZ -0.00215 -0.00015 0.00341 -0.00091 0.00226 61 4XX 0.00000 0.00000 -0.00009 -0.00001 -0.00019 62 4YY 0.00014 0.00001 0.00043 -0.00002 0.00069 63 4ZZ -0.00002 -0.00001 -0.00010 0.00007 -0.00016 64 4XY 0.00001 0.00000 0.00001 0.00003 0.00000 65 4XZ 0.00000 0.00000 -0.00002 0.00011 -0.00001 66 4YZ 0.00010 0.00000 0.00014 0.00001 0.00018 67 8 H 1S 0.00000 0.00000 0.00014 0.00000 0.00033 68 2S 0.00051 0.00003 0.00198 -0.00003 0.00371 69 9 C 1S 0.00000 0.00000 0.00002 0.00009 0.00000 70 2S 0.00000 -0.00012 -0.00047 -0.00146 -0.00004 71 2PX 0.00000 -0.00031 0.00035 0.00045 -0.00005 72 2PY 0.00000 0.00000 -0.00002 0.00002 0.00016 73 2PZ 0.00000 -0.00028 -0.00160 -0.00203 -0.00013 74 3S 0.00001 -0.00116 0.00222 -0.00921 -0.00016 75 3PX 0.00003 -0.00344 0.00148 0.00060 -0.00004 76 3PY 0.00011 0.00005 0.00006 0.00013 0.00100 77 3PZ -0.00001 -0.00190 -0.00185 -0.00171 -0.00019 78 4XX 0.00000 0.00001 -0.00004 -0.00025 -0.00001 79 4YY 0.00000 0.00000 -0.00007 -0.00001 0.00000 80 4ZZ 0.00000 0.00003 0.00019 0.00049 0.00001 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 82 4XZ 0.00000 0.00003 0.00004 0.00004 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 84 10 C 1S 0.00000 0.00000 0.00002 0.00002 0.00001 85 2S 0.00000 0.00000 -0.00039 -0.00043 -0.00016 86 2PX -0.00001 0.00000 -0.00086 -0.00038 -0.00031 87 2PY 0.00001 -0.00002 -0.00022 0.00026 0.00009 88 2PZ -0.00001 0.00000 -0.00060 -0.00047 -0.00065 89 3S -0.00030 -0.00020 -0.00439 -0.00237 -0.00184 90 3PX -0.00046 0.00011 -0.00341 -0.00037 -0.00113 91 3PY 0.00007 -0.00086 -0.00133 0.00214 -0.00002 92 3PZ -0.00030 0.00004 -0.00199 -0.00092 -0.00161 93 4XX 0.00000 0.00000 -0.00001 0.00003 -0.00005 94 4YY 0.00000 0.00000 0.00001 -0.00004 0.00003 95 4ZZ 0.00000 0.00000 0.00004 0.00000 0.00002 96 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 97 4XZ 0.00000 0.00000 -0.00003 -0.00001 -0.00002 98 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00001 99 11 H 1S 0.00000 0.00000 0.00006 0.00008 0.00003 100 2S 0.00002 0.00019 0.00094 0.00158 0.00035 101 12 H 1S 0.00000 0.00000 0.00005 0.00010 -0.00002 102 2S -0.00002 -0.00003 0.00065 0.00192 -0.00035 103 13 H 1S 0.00000 0.00000 0.00001 0.00000 0.00001 104 2S 0.00000 -0.00001 0.00028 0.00003 0.00029 105 14 H 1S 0.00000 0.00000 -0.00016 -0.00087 -0.00001 106 2S 0.00001 0.00011 -0.00131 -0.00288 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00025 0.00000 109 2PX 0.00000 0.00000 0.00001 -0.00022 -0.00001 110 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 111 2PZ 0.00000 0.00000 -0.00005 -0.00014 0.00001 112 3S 0.00000 -0.00002 0.00002 -0.00208 0.00000 113 3PX 0.00002 0.00008 0.00017 0.00238 0.00009 114 3PY 0.00000 0.00000 0.00013 0.00013 -0.00004 115 3PZ 0.00001 0.00000 0.00005 -0.00089 0.00004 116 4XX 0.00000 0.00000 0.00002 0.00006 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 118 4ZZ 0.00000 0.00000 -0.00001 -0.00003 0.00000 119 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 123 2S 0.00000 -0.00001 -0.00001 -0.00032 -0.00004 124 2PX 0.00000 -0.00002 -0.00016 -0.00020 -0.00025 125 2PY 0.00000 0.00000 -0.00012 0.00015 0.00002 126 2PZ -0.00001 -0.00003 -0.00032 -0.00159 -0.00061 127 3S -0.00006 -0.00076 -0.00137 -0.00201 -0.00061 128 3PX -0.00025 -0.00064 -0.00085 0.00035 -0.00127 129 3PY 0.00006 -0.00004 -0.00060 0.00170 0.00008 130 3PZ -0.00014 -0.00150 -0.00140 -0.00578 -0.00167 131 4XX 0.00000 0.00000 -0.00001 -0.00002 -0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 133 4ZZ 0.00000 0.00000 0.00001 0.00007 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 136 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 137 17 C 1S 0.00000 0.00000 0.00001 0.00003 0.00000 138 2S 0.00000 -0.00004 -0.00009 -0.00061 0.00000 139 2PX 0.00000 -0.00006 0.00021 -0.00021 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00016 141 2PZ 0.00000 -0.00010 -0.00007 -0.00082 0.00000 142 3S 0.00000 0.00027 0.00091 -0.00256 0.00000 143 3PX 0.00000 -0.00205 0.00102 0.00031 0.00000 144 3PY -0.00005 0.00000 0.00000 0.00000 -0.00011 145 3PZ 0.00000 -0.00030 0.00016 -0.00388 0.00000 146 4XX 0.00000 0.00000 -0.00005 0.00002 0.00000 147 4YY 0.00000 0.00000 -0.00001 -0.00004 0.00000 148 4ZZ 0.00000 0.00001 0.00011 0.00017 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 150 4XZ 0.00000 0.00001 -0.00001 0.00004 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 152 18 H 1S 0.00000 0.00000 -0.00015 -0.00044 0.00001 153 2S -0.00004 0.00000 -0.00179 0.00119 -0.00005 154 19 H 1S 0.00000 0.00000 0.00001 0.00001 0.00001 155 2S 0.00001 0.00002 0.00020 0.00026 0.00032 156 20 H 1S 0.00000 0.00000 0.00003 -0.00006 0.00004 157 2S 0.00001 0.00005 0.00037 -0.00054 0.00033 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00004 0.00032 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 -0.00010 -0.00008 0.00000 162 2PX 0.00000 0.00000 0.00018 -0.00018 -0.00001 163 2PY 0.00000 0.00000 0.00001 -0.00004 -0.00001 164 2PZ 0.00000 0.00000 0.00029 0.00008 -0.00003 165 3S 0.00000 -0.00011 -0.00057 -0.00076 0.00000 166 3PX -0.00001 -0.00020 0.00160 -0.00069 -0.00007 167 3PY -0.00001 -0.00003 0.00005 -0.00039 -0.00006 168 3PZ -0.00001 0.00003 0.00200 0.00100 -0.00014 169 4XX 0.00000 0.00000 0.00002 -0.00001 0.00000 170 4YY 0.00000 0.00000 0.00000 -0.00005 0.00000 171 4ZZ 0.00000 0.00000 -0.00001 0.00003 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00001 0.00006 0.00000 174 4YZ 0.00000 0.00000 0.00001 -0.00001 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00002 -0.00001 0.00001 177 2PX 0.00000 0.00000 0.00001 0.00006 0.00000 178 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00001 179 2PZ 0.00000 0.00000 0.00000 0.00010 0.00000 180 3S 0.00000 0.00000 0.00017 -0.00013 -0.00001 181 3PX 0.00000 0.00003 0.00011 0.00073 0.00007 182 3PY -0.00001 0.00000 0.00008 -0.00038 -0.00006 183 3PZ 0.00001 0.00001 0.00001 0.00118 0.00006 184 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 185 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PZ 0.06052 27 4XX 0.00000 0.00073 28 4YY 0.00000 0.00003 0.00109 29 4ZZ 0.00000 0.00008 -0.00017 0.00107 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00080 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.02195 -0.00032 -0.00076 0.00154 0.00081 34 2S 0.01783 0.00038 -0.00119 0.00217 0.00018 35 5 C 1S 0.00000 0.00000 -0.00025 0.00000 0.00000 36 2S 0.00000 -0.00038 0.00350 -0.00051 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00210 38 2PY 0.00000 -0.00085 0.00213 -0.00132 0.00000 39 2PZ 0.01310 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 -0.00089 0.00372 -0.00191 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00132 42 3PY 0.00000 -0.00071 0.00108 -0.00198 0.00000 43 3PZ 0.01632 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00002 -0.00006 0.00001 0.00000 45 4YY 0.00000 -0.00006 -0.00008 -0.00001 0.00000 46 4ZZ 0.00000 0.00001 -0.00001 0.00002 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 -0.00008 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00045 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00027 0.00000 0.00002 0.00000 0.00002 51 2S 0.00063 0.00011 -0.00016 0.00015 0.00009 52 7 C 1S -0.00010 0.00000 0.00000 0.00000 0.00000 53 2S 0.00057 0.00000 0.00002 0.00000 0.00000 54 2PX -0.00014 0.00000 0.00001 0.00000 0.00001 55 2PY 0.00032 0.00000 0.00006 -0.00001 0.00000 56 2PZ 0.00043 0.00000 0.00002 0.00001 0.00002 57 3S -0.00096 0.00003 0.00012 0.00002 0.00000 58 3PX -0.00069 0.00002 0.00004 -0.00004 0.00016 59 3PY 0.00046 0.00000 0.00017 0.00005 -0.00001 60 3PZ -0.00074 -0.00002 -0.00004 0.00011 0.00008 61 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ -0.00004 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 68 2S 0.00008 0.00000 -0.00001 0.00000 0.00000 69 9 C 1S 0.00004 0.00000 0.00000 0.00000 0.00000 70 2S -0.00043 0.00000 0.00000 0.00001 0.00000 71 2PX 0.00016 0.00000 0.00000 0.00003 0.00000 72 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 73 2PZ -0.00095 0.00002 0.00000 0.00002 0.00000 74 3S 0.00284 0.00008 -0.00012 0.00015 0.00000 75 3PX -0.00115 0.00007 -0.00009 0.00020 0.00000 76 3PY -0.00005 0.00000 0.00000 0.00000 0.00002 77 3PZ -0.00104 0.00019 -0.00010 0.00009 0.00000 78 4XX 0.00012 0.00000 0.00000 0.00000 0.00000 79 4YY -0.00007 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00006 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00006 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00004 0.00000 0.00000 0.00000 0.00000 86 2PX -0.00048 0.00000 0.00000 0.00000 0.00000 87 2PY -0.00050 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00004 0.00000 0.00000 0.00000 0.00000 89 3S -0.00023 0.00003 0.00003 -0.00004 -0.00002 90 3PX -0.00128 0.00001 -0.00001 0.00002 0.00000 91 3PY -0.00241 0.00000 0.00004 -0.00005 0.00001 92 3PZ 0.00010 0.00001 -0.00001 -0.00001 0.00000 93 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00008 0.00000 0.00000 0.00000 0.00000 100 2S 0.00037 0.00000 0.00000 -0.00002 0.00000 101 12 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 102 2S -0.00010 0.00000 0.00000 0.00000 -0.00001 103 13 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 104 2S 0.00014 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 106 2S -0.00055 -0.00001 0.00000 0.00002 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00003 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00027 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00059 0.00001 0.00000 0.00000 0.00001 114 3PY 0.00006 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00001 0.00001 0.00000 0.00000 0.00000 116 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 123 2S -0.00034 0.00000 0.00000 0.00000 0.00000 124 2PX -0.00100 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00159 0.00000 0.00000 0.00000 0.00000 127 3S -0.00297 0.00001 0.00001 -0.00001 0.00000 128 3PX -0.00405 0.00000 -0.00001 0.00001 0.00000 129 3PY 0.00132 0.00000 0.00001 -0.00002 0.00000 130 3PZ -0.00532 0.00001 0.00001 0.00003 -0.00001 131 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 132 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00008 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 -0.00001 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00005 0.00000 0.00000 0.00000 0.00000 138 2S -0.00104 0.00000 0.00000 0.00000 0.00000 139 2PX -0.00061 0.00000 0.00000 0.00001 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ -0.00147 0.00000 0.00000 0.00002 0.00000 142 3S -0.00280 -0.00001 -0.00004 0.00011 0.00000 143 3PX -0.00316 -0.00001 -0.00004 0.00019 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 145 3PZ -0.00336 -0.00008 -0.00009 0.00031 0.00000 146 4XX -0.00010 0.00000 0.00000 0.00000 0.00000 147 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00030 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00008 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00002 0.00001 0.00000 0.00002 0.00000 154 19 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 155 2S 0.00051 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 157 2S 0.00004 0.00000 0.00000 -0.00002 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00008 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 161 2S -0.00013 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00017 0.00000 0.00000 0.00000 0.00000 163 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00031 0.00000 0.00000 0.00000 0.00000 165 3S -0.00062 0.00000 0.00000 -0.00001 0.00000 166 3PX 0.00121 0.00003 0.00000 -0.00004 -0.00001 167 3PY -0.00021 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00138 0.00002 0.00000 -0.00002 -0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00002 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 180 3S 0.00011 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00049 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00020 0.00000 0.00000 0.00000 0.00000 184 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4XZ 0.00070 32 4YZ 0.00000 0.00133 33 4 H 1S 0.00152 0.00264 0.21711 34 2S 0.00026 0.00060 0.11549 0.16460 35 5 C 1S 0.00000 0.00000 0.00000 0.00019 2.05295 36 2S 0.00000 0.00000 -0.00017 -0.00256 -0.01349 37 2PX 0.00000 0.00000 -0.00002 -0.00052 0.00000 38 2PY 0.00000 0.00000 -0.00056 -0.00814 0.00000 39 2PZ 0.00000 0.00201 -0.00012 -0.00192 0.00000 40 3S 0.00000 0.00000 -0.00419 -0.01671 -0.02978 41 3PX 0.00000 0.00000 0.00002 -0.00040 0.00000 42 3PY 0.00000 0.00000 -0.00349 -0.01356 0.00000 43 3PZ 0.00000 0.00045 0.00027 0.00062 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00011 -0.00099 45 4YY 0.00000 0.00000 0.00002 -0.00016 -0.00134 46 4ZZ 0.00000 0.00000 0.00000 0.00015 -0.00138 47 4XY 0.00000 0.00000 0.00002 0.00009 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.00024 0.00006 0.00028 0.00000 50 6 H 1S 0.00000 0.00006 -0.00001 -0.00091 -0.00202 51 2S 0.00000 0.00028 -0.00091 -0.00540 -0.00127 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00003 0.00000 0.00013 -0.00054 54 2PX 0.00000 0.00001 0.00000 0.00001 -0.00019 55 2PY 0.00000 0.00008 0.00000 0.00019 -0.00063 56 2PZ 0.00000 0.00003 0.00000 0.00033 -0.00203 57 3S 0.00001 0.00022 0.00010 0.00160 -0.00062 58 3PX -0.00003 0.00004 0.00001 0.00002 -0.00001 59 3PY 0.00000 0.00021 0.00005 0.00097 -0.00059 60 3PZ 0.00000 0.00003 0.00019 0.00234 -0.00147 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 62 4YY 0.00000 0.00000 0.00000 -0.00002 0.00002 63 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00013 64 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 65 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 66 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00001 0.00000 -0.00014 0.00017 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00000 0.00000 0.00008 0.00000 71 2PX 0.00003 0.00000 0.00000 0.00017 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00004 0.00000 0.00000 0.00022 0.00000 74 3S 0.00009 0.00000 0.00007 0.00129 0.00002 75 3PX 0.00010 -0.00001 0.00012 0.00155 0.00001 76 3PY 0.00000 -0.00006 0.00001 0.00015 0.00001 77 3PZ 0.00014 0.00000 0.00008 0.00141 0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00001 -0.00001 0.00000 -0.00001 0.00004 90 3PX 0.00000 -0.00003 0.00000 -0.00004 0.00006 91 3PY -0.00001 0.00000 0.00000 -0.00001 0.00000 92 3PZ 0.00000 -0.00001 0.00000 -0.00007 0.00010 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00017 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00001 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00002 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00003 0.00000 0.00000 -0.00002 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 -0.00013 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 0.00001 0.00011 0.00000 115 3PZ 0.00000 0.00000 -0.00004 -0.00018 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 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 0.00001 0.00001 0.00019 0.00001 128 3PX 0.00000 -0.00001 0.00000 -0.00005 0.00002 129 3PY 0.00000 0.00001 0.00001 0.00018 0.00000 130 3PZ 0.00001 0.00002 0.00001 0.00019 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00002 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00002 0.00000 0.00000 0.00013 0.00000 142 3S 0.00002 0.00000 -0.00001 -0.00027 0.00001 143 3PX 0.00002 0.00000 0.00004 0.00048 0.00000 144 3PY 0.00000 -0.00001 0.00002 0.00021 0.00000 145 3PZ 0.00013 0.00000 -0.00003 0.00005 0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00004 0.00000 153 2S 0.00000 0.00000 0.00013 0.00095 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00017 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00024 0.00000 166 3PX -0.00001 0.00000 -0.00001 0.00005 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 -0.00004 -0.00013 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.32502 37 2PX 0.00000 0.36339 38 2PY 0.00000 0.00000 0.41334 39 2PZ 0.00000 0.00000 0.00000 0.39763 40 3S 0.19850 0.00000 0.00000 0.00000 0.24262 41 3PX 0.00000 0.12721 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.07743 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.07064 0.00000 44 4XX -0.00888 0.00000 0.00000 0.00000 -0.00516 45 4YY -0.00218 0.00000 0.00000 0.00000 -0.00166 46 4ZZ -0.00161 0.00000 0.00000 0.00000 -0.00036 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.03148 0.01814 0.02481 0.05554 0.04384 51 2S 0.01258 0.01204 0.01573 0.03692 0.03818 52 7 C 1S -0.00058 -0.00017 -0.00061 -0.00214 0.00077 53 2S 0.01166 0.00256 0.00938 0.03103 0.00450 54 2PX 0.00306 0.00940 0.00141 0.01354 0.00095 55 2PY 0.00912 0.00032 -0.00046 0.02417 0.01001 56 2PZ 0.03059 0.01714 0.02537 0.03247 0.01355 57 3S 0.01317 0.00072 0.00611 0.03379 -0.01642 58 3PX 0.00051 0.02020 0.00050 0.00595 0.00010 59 3PY 0.00697 -0.00091 -0.00052 0.01045 0.00379 60 3PZ 0.01743 0.00900 0.01135 0.00298 0.00294 61 4XX -0.00053 0.00006 -0.00018 -0.00082 -0.00034 62 4YY -0.00043 -0.00002 -0.00022 -0.00034 -0.00140 63 4ZZ 0.00173 0.00080 0.00178 -0.00095 0.00251 64 4XY 0.00016 0.00019 0.00000 0.00046 0.00005 65 4XZ 0.00036 0.00087 0.00026 0.00041 0.00010 66 4YZ 0.00130 0.00045 -0.00003 0.00165 0.00034 67 8 H 1S -0.00017 -0.00001 -0.00045 -0.00024 -0.00377 68 2S -0.00257 0.00006 -0.00632 -0.00279 -0.01257 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 70 2S 0.00000 -0.00001 0.00000 0.00000 -0.00039 71 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00086 72 2PY 0.00000 0.00001 0.00001 -0.00002 -0.00022 73 2PZ -0.00001 -0.00002 -0.00001 0.00000 -0.00060 74 3S -0.00041 -0.00039 -0.00030 -0.00020 -0.00439 75 3PX -0.00020 -0.00009 -0.00046 0.00011 -0.00341 76 3PY -0.00024 0.00051 0.00007 -0.00086 -0.00133 77 3PZ -0.00018 -0.00020 -0.00030 0.00004 -0.00199 78 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00004 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 85 2S -0.00004 -0.00009 0.00000 -0.00012 -0.00047 86 2PX -0.00008 0.00002 0.00000 -0.00031 0.00035 87 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 88 2PZ -0.00016 -0.00019 0.00000 -0.00028 -0.00160 89 3S -0.00066 -0.00255 0.00001 -0.00116 0.00222 90 3PX -0.00109 0.00015 0.00003 -0.00344 0.00148 91 3PY 0.00003 0.00006 0.00011 0.00005 0.00006 92 3PZ -0.00166 -0.00039 -0.00001 -0.00189 -0.00185 93 4XX 0.00000 -0.00002 0.00000 0.00001 -0.00004 94 4YY 0.00000 0.00000 0.00000 0.00000 -0.00007 95 4ZZ 0.00001 0.00006 0.00000 0.00003 0.00019 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00001 0.00002 0.00000 0.00003 0.00004 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 100 2S 0.00000 0.00000 0.00000 -0.00001 0.00028 101 12 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00016 102 2S -0.00005 -0.00052 0.00001 0.00011 -0.00131 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00006 104 2S 0.00013 0.00022 0.00002 0.00019 0.00094 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 106 2S 0.00001 0.00015 -0.00002 -0.00003 0.00065 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 111 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 112 3S -0.00002 -0.00024 0.00000 -0.00002 0.00002 113 3PX -0.00003 0.00053 0.00002 0.00008 0.00017 114 3PY 0.00000 0.00004 0.00000 0.00000 0.00013 115 3PZ -0.00002 -0.00026 0.00001 0.00000 0.00005 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S -0.00001 -0.00002 0.00000 -0.00004 -0.00009 124 2PX -0.00002 -0.00001 0.00000 -0.00006 0.00021 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00005 0.00000 0.00000 -0.00010 -0.00006 127 3S 0.00020 -0.00047 0.00000 0.00027 0.00092 128 3PX -0.00076 -0.00013 0.00000 -0.00204 0.00102 129 3PY 0.00000 0.00000 -0.00005 0.00000 0.00000 130 3PZ -0.00059 -0.00077 0.00000 -0.00030 0.00017 131 4XX 0.00000 0.00000 0.00000 0.00000 -0.00005 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 133 4ZZ 0.00000 0.00001 0.00000 0.00001 0.00011 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 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 139 2PX 0.00000 -0.00001 0.00000 -0.00002 -0.00016 140 2PY 0.00000 0.00000 0.00000 0.00000 -0.00012 141 2PZ 0.00000 -0.00003 -0.00001 -0.00003 -0.00032 142 3S -0.00029 -0.00025 -0.00006 -0.00076 -0.00137 143 3PX -0.00001 -0.00021 -0.00025 -0.00064 -0.00085 144 3PY -0.00018 0.00040 0.00006 -0.00004 -0.00060 145 3PZ -0.00034 -0.00111 -0.00014 -0.00150 -0.00139 146 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00015 153 2S -0.00001 0.00050 -0.00004 0.00000 -0.00179 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 155 2S 0.00007 -0.00008 0.00001 0.00005 0.00036 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 157 2S 0.00000 0.00002 0.00001 0.00002 0.00020 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00001 0.00000 0.00000 0.00004 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00002 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00000 0.00000 0.00017 166 3PX 0.00001 0.00004 0.00000 0.00003 0.00011 167 3PY 0.00000 -0.00003 -0.00001 0.00000 0.00008 168 3PZ 0.00000 0.00006 0.00001 0.00001 0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 -0.00010 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00018 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00029 180 3S -0.00004 -0.00014 0.00000 -0.00011 -0.00057 181 3PX -0.00012 -0.00028 -0.00001 -0.00020 0.00160 182 3PY 0.00000 -0.00004 -0.00001 -0.00003 0.00005 183 3PZ -0.00008 -0.00008 -0.00001 0.00003 0.00200 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 41 42 43 44 45 41 3PX 0.15160 42 3PY 0.00000 0.05597 43 3PZ 0.00000 0.00000 0.06051 44 4XX 0.00000 0.00000 0.00000 0.00073 45 4YY 0.00000 0.00000 0.00000 0.00003 0.00109 46 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00017 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00879 0.01009 0.02194 -0.00032 -0.00076 51 2S 0.00851 0.00799 0.01782 0.00038 -0.00119 52 7 C 1S 0.00021 -0.00044 -0.00036 0.00001 0.00001 53 2S -0.00032 0.00422 0.01359 -0.00032 -0.00043 54 2PX 0.01835 0.00039 0.00487 0.00005 -0.00007 55 2PY -0.00098 0.00111 0.00776 -0.00016 -0.00024 56 2PZ 0.00730 0.01386 0.00066 -0.00054 -0.00065 57 3S -0.00311 0.00208 0.01383 -0.00084 -0.00069 58 3PX 0.03462 -0.00070 0.00466 -0.00020 -0.00021 59 3PY -0.00164 0.00153 0.00396 -0.00029 -0.00055 60 3PZ 0.00640 0.01037 0.00040 0.00007 -0.00034 61 4XX -0.00035 -0.00047 0.00005 0.00001 -0.00001 62 4YY -0.00001 -0.00040 -0.00031 0.00000 0.00004 63 4ZZ 0.00079 0.00099 -0.00082 -0.00002 -0.00009 64 4XY 0.00019 -0.00001 0.00007 0.00000 0.00000 65 4XZ 0.00087 0.00000 0.00004 0.00000 -0.00003 66 4YZ 0.00004 0.00000 0.00004 -0.00004 0.00000 67 8 H 1S 0.00002 -0.00018 -0.00156 0.00000 0.00008 68 2S 0.00033 -0.00268 -0.00479 -0.00002 0.00091 69 9 C 1S 0.00002 0.00001 0.00000 0.00000 0.00000 70 2S -0.00043 -0.00016 -0.00004 0.00000 0.00000 71 2PX -0.00038 -0.00031 -0.00048 0.00000 0.00000 72 2PY 0.00026 0.00009 -0.00050 0.00000 0.00000 73 2PZ -0.00047 -0.00065 0.00004 0.00000 0.00000 74 3S -0.00237 -0.00184 -0.00024 0.00003 0.00003 75 3PX -0.00037 -0.00113 -0.00128 0.00001 -0.00001 76 3PY 0.00213 -0.00002 -0.00241 0.00000 0.00004 77 3PZ -0.00093 -0.00161 0.00010 0.00001 -0.00001 78 4XX 0.00003 -0.00005 -0.00002 0.00000 0.00000 79 4YY -0.00004 0.00003 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00002 0.00005 0.00000 0.00000 81 4XY 0.00001 0.00000 0.00002 0.00000 0.00000 82 4XZ -0.00001 -0.00002 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00001 -0.00001 0.00000 0.00000 84 10 C 1S 0.00009 0.00000 0.00004 0.00000 0.00000 85 2S -0.00146 -0.00004 -0.00043 0.00000 0.00000 86 2PX 0.00045 -0.00005 0.00015 0.00000 0.00000 87 2PY 0.00002 0.00016 -0.00003 0.00000 0.00000 88 2PZ -0.00203 -0.00013 -0.00095 0.00002 0.00000 89 3S -0.00920 -0.00015 0.00283 0.00008 -0.00012 90 3PX 0.00060 -0.00004 -0.00115 0.00007 -0.00009 91 3PY 0.00013 0.00099 -0.00005 0.00000 0.00000 92 3PZ -0.00171 -0.00018 -0.00104 0.00019 -0.00010 93 4XX -0.00025 -0.00001 0.00012 0.00000 0.00000 94 4YY -0.00001 0.00000 -0.00007 0.00000 0.00000 95 4ZZ 0.00049 0.00001 0.00006 0.00000 0.00000 96 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 97 4XZ 0.00004 0.00000 0.00006 0.00000 0.00000 98 4YZ 0.00000 -0.00004 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000 100 2S 0.00003 0.00029 0.00014 0.00000 0.00000 101 12 H 1S -0.00087 -0.00001 -0.00002 0.00000 0.00000 102 2S -0.00289 0.00000 -0.00055 -0.00001 0.00000 103 13 H 1S 0.00008 0.00003 0.00008 0.00000 0.00000 104 2S 0.00158 0.00035 0.00037 0.00000 0.00000 105 14 H 1S 0.00010 -0.00002 0.00003 0.00000 0.00000 106 2S 0.00191 -0.00035 -0.00010 0.00000 0.00000 107 15 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 108 2S -0.00025 0.00000 -0.00003 0.00000 0.00000 109 2PX -0.00022 -0.00001 -0.00002 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 111 2PZ -0.00014 0.00001 0.00000 0.00000 0.00000 112 3S -0.00208 0.00000 -0.00027 0.00000 0.00000 113 3PX 0.00238 0.00009 0.00059 0.00001 0.00000 114 3PY 0.00013 -0.00004 0.00006 0.00000 0.00000 115 3PZ -0.00089 0.00004 -0.00001 0.00001 0.00000 116 4XX 0.00006 0.00000 0.00002 0.00000 0.00000 117 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 118 4ZZ -0.00003 0.00000 -0.00001 0.00000 0.00000 119 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00003 0.00000 0.00005 0.00000 0.00000 123 2S -0.00061 0.00000 -0.00103 0.00000 0.00000 124 2PX -0.00021 0.00000 -0.00061 0.00000 0.00000 125 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 126 2PZ -0.00082 0.00000 -0.00146 0.00000 0.00000 127 3S -0.00255 0.00000 -0.00279 -0.00001 -0.00004 128 3PX 0.00031 0.00000 -0.00315 -0.00001 -0.00004 129 3PY 0.00000 -0.00011 -0.00001 0.00000 0.00000 130 3PZ -0.00388 0.00000 -0.00336 -0.00008 -0.00009 131 4XX 0.00002 0.00000 -0.00010 0.00000 0.00000 132 4YY -0.00004 0.00000 -0.00004 0.00000 0.00000 133 4ZZ 0.00017 0.00000 0.00029 0.00000 0.00000 134 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XZ 0.00004 0.00000 0.00008 0.00000 0.00000 136 4YZ 0.00000 -0.00004 0.00000 0.00000 0.00000 137 17 C 1S 0.00001 0.00000 0.00002 0.00000 0.00000 138 2S -0.00032 -0.00004 -0.00034 0.00000 0.00000 139 2PX -0.00020 -0.00025 -0.00100 0.00000 0.00000 140 2PY 0.00015 0.00002 0.00001 0.00000 0.00000 141 2PZ -0.00159 -0.00061 -0.00158 0.00000 0.00000 142 3S -0.00201 -0.00061 -0.00297 0.00001 0.00001 143 3PX 0.00035 -0.00127 -0.00404 0.00000 -0.00001 144 3PY 0.00170 0.00008 0.00132 0.00000 0.00001 145 3PZ -0.00578 -0.00167 -0.00531 0.00001 0.00001 146 4XX -0.00002 -0.00001 -0.00003 0.00000 0.00000 147 4YY 0.00000 0.00001 -0.00002 0.00000 0.00000 148 4ZZ 0.00007 0.00000 0.00008 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 151 4YZ 0.00000 0.00001 -0.00001 0.00000 0.00000 152 18 H 1S -0.00044 0.00001 0.00000 0.00000 0.00000 153 2S 0.00120 -0.00005 -0.00002 0.00001 0.00000 154 19 H 1S -0.00006 0.00004 -0.00003 0.00000 0.00000 155 2S -0.00054 0.00033 0.00004 0.00000 0.00000 156 20 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 157 2S 0.00026 0.00032 0.00051 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00032 0.00001 0.00008 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00001 0.00001 0.00002 0.00000 0.00000 162 2PX 0.00006 0.00000 0.00005 0.00000 0.00000 163 2PY -0.00002 -0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00010 0.00000 0.00002 0.00000 0.00000 165 3S -0.00013 -0.00001 0.00011 0.00000 0.00000 166 3PX 0.00073 0.00007 0.00048 0.00000 0.00000 167 3PY -0.00037 -0.00006 -0.00003 0.00000 0.00000 168 3PZ 0.00118 0.00006 0.00020 0.00000 0.00000 169 4XX -0.00001 0.00000 -0.00001 0.00000 0.00000 170 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00002 0.00001 0.00001 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00001 0.00000 0.00000 176 2S -0.00008 0.00000 -0.00013 0.00000 0.00000 177 2PX -0.00018 -0.00001 0.00017 0.00000 0.00000 178 2PY -0.00004 -0.00001 -0.00003 0.00000 0.00000 179 2PZ 0.00008 -0.00003 0.00031 0.00000 0.00000 180 3S -0.00076 0.00000 -0.00062 0.00000 0.00000 181 3PX -0.00068 -0.00007 0.00121 0.00003 0.00000 182 3PY -0.00039 -0.00006 -0.00021 0.00000 0.00000 183 3PZ 0.00099 -0.00014 0.00138 0.00002 0.00000 184 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 185 4YY -0.00005 0.00000 -0.00002 0.00000 0.00000 186 4ZZ 0.00003 0.00000 0.00001 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00006 0.00000 0.00002 0.00000 0.00000 189 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00107 47 4XY 0.00000 0.00080 48 4XZ 0.00000 0.00000 0.00070 49 4YZ 0.00000 0.00000 0.00000 0.00133 50 6 H 1S 0.00154 0.00081 0.00152 0.00264 0.21712 51 2S 0.00216 0.00018 0.00026 0.00060 0.11550 52 7 C 1S -0.00010 -0.00002 -0.00003 -0.00013 0.00000 53 2S 0.00150 0.00018 0.00035 0.00136 -0.00020 54 2PX 0.00067 0.00022 0.00073 0.00045 -0.00009 55 2PY 0.00179 0.00000 0.00036 -0.00002 0.00000 56 2PZ -0.00083 0.00048 0.00039 0.00154 -0.00061 57 3S 0.00222 0.00007 0.00003 0.00071 -0.00361 58 3PX 0.00072 0.00025 0.00050 0.00006 0.00018 59 3PY 0.00085 0.00001 0.00001 0.00004 -0.00007 60 3PZ -0.00109 0.00014 0.00004 0.00008 -0.00367 61 4XX 0.00002 0.00000 0.00000 -0.00006 0.00001 62 4YY -0.00015 0.00000 -0.00005 0.00001 -0.00001 63 4ZZ 0.00002 -0.00003 0.00005 -0.00007 0.00008 64 4XY 0.00001 0.00000 0.00002 0.00000 0.00000 65 4XZ 0.00003 -0.00002 -0.00003 -0.00004 0.00003 66 4YZ -0.00008 0.00000 0.00000 0.00002 0.00000 67 8 H 1S -0.00002 0.00000 0.00000 0.00006 -0.00001 68 2S -0.00054 0.00001 -0.00002 0.00015 -0.00100 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00004 -0.00002 0.00001 -0.00001 0.00000 75 3PX 0.00002 0.00000 0.00000 -0.00003 0.00000 76 3PY -0.00005 0.00001 -0.00001 0.00000 0.00000 77 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 0.00000 0.00001 0.00000 0.00000 86 2PX 0.00003 0.00000 0.00003 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00002 0.00000 0.00004 0.00000 0.00000 89 3S 0.00015 0.00000 0.00009 0.00000 0.00007 90 3PX 0.00020 0.00000 0.00010 -0.00001 0.00012 91 3PY 0.00000 0.00002 0.00000 -0.00006 0.00001 92 3PZ 0.00009 0.00000 0.00014 0.00000 0.00008 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00002 -0.00001 -0.00003 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 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 0.00001 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00002 0.00000 0.00001 0.00000 0.00000 127 3S 0.00011 0.00000 0.00002 0.00000 -0.00001 128 3PX 0.00019 0.00000 0.00002 0.00000 0.00004 129 3PY 0.00000 0.00002 0.00000 -0.00001 0.00002 130 3PZ 0.00031 0.00000 0.00013 0.00000 -0.00003 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00001 0.00000 0.00001 0.00001 0.00001 143 3PX 0.00001 0.00000 0.00000 -0.00001 0.00000 144 3PY -0.00002 0.00000 0.00000 0.00001 0.00001 145 3PZ 0.00003 -0.00001 0.00001 0.00002 0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00002 0.00000 0.00000 0.00000 0.00013 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00002 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00001 0.00000 0.00000 0.00000 0.00000 181 3PX -0.00004 -0.00001 -0.00001 0.00000 -0.00001 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ -0.00002 -0.00001 0.00000 0.00000 -0.00004 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.16461 52 7 C 1S 0.00025 2.05517 53 2S -0.00358 -0.01302 0.32317 54 2PX -0.00147 0.00000 0.00000 0.35996 55 2PY 0.00000 0.00000 0.00000 0.00000 0.40872 56 2PZ -0.00933 0.00000 0.00000 0.00000 0.00000 57 3S -0.01395 -0.03767 0.23763 0.00000 0.00000 58 3PX 0.00008 0.00000 0.00000 0.10672 0.00000 59 3PY -0.00017 0.00000 0.00000 0.00000 0.07894 60 3PZ -0.01490 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00036 -0.00096 -0.00810 0.00000 0.00000 62 4YY -0.00034 -0.00144 0.00102 0.00000 0.00000 63 4ZZ 0.00042 -0.00105 -0.00568 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00011 0.00000 0.00000 0.00000 0.00000 66 4YZ -0.00003 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00094 -0.00196 0.03101 0.00194 0.09568 68 2S -0.00541 -0.00122 0.01284 0.00095 0.06305 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 -0.00002 -0.00003 -0.00009 71 2PX 0.00000 0.00000 -0.00003 -0.00002 -0.00003 72 2PY 0.00000 0.00000 -0.00012 -0.00014 -0.00029 73 2PZ 0.00000 0.00000 -0.00002 -0.00002 -0.00002 74 3S -0.00001 -0.00002 -0.00048 0.00041 -0.00370 75 3PX -0.00004 -0.00001 -0.00032 -0.00005 -0.00011 76 3PY -0.00001 0.00009 -0.00232 -0.00098 -0.00471 77 3PZ -0.00007 0.00000 -0.00025 -0.00008 -0.00037 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00001 0.00001 0.00002 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 84 10 C 1S 0.00000 0.00000 -0.00020 -0.00065 -0.00024 85 2S 0.00008 -0.00021 0.00526 0.01252 0.00421 86 2PX 0.00017 -0.00081 0.01640 0.01543 0.00964 87 2PY 0.00001 -0.00020 0.00388 0.00936 -0.00062 88 2PZ 0.00022 -0.00047 0.00907 0.01927 0.00519 89 3S 0.00129 0.00046 0.00527 0.01422 0.01000 90 3PX 0.00155 -0.00074 0.01274 0.00185 0.00589 91 3PY 0.00015 -0.00021 0.00169 0.00641 0.00054 92 3PZ 0.00141 -0.00038 0.00714 0.01298 0.00306 93 4XX 0.00000 -0.00002 0.00048 -0.00069 0.00047 94 4YY 0.00000 0.00000 -0.00018 -0.00020 -0.00006 95 4ZZ -0.00002 0.00000 0.00007 0.00064 0.00011 96 4XY 0.00000 -0.00003 0.00056 0.00041 0.00004 97 4XZ 0.00000 -0.00007 0.00116 0.00081 0.00061 98 4YZ 0.00000 -0.00002 0.00032 0.00063 0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00002 0.00000 0.00008 0.00001 0.00016 101 12 H 1S 0.00000 0.00000 -0.00019 -0.00045 -0.00001 102 2S -0.00002 0.00017 -0.00331 -0.00770 -0.00007 103 13 H 1S 0.00000 0.00000 -0.00012 -0.00008 0.00000 104 2S -0.00017 0.00017 -0.00242 -0.00014 -0.00011 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00001 0.00000 0.00006 0.00021 0.00011 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00013 0.00000 0.00000 0.00003 0.00000 113 3PX 0.00002 0.00000 0.00000 0.00001 0.00000 114 3PY 0.00011 0.00000 0.00000 0.00004 0.00000 115 3PZ -0.00018 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 123 2S 0.00002 0.00000 -0.00021 0.00045 0.00007 124 2PX 0.00003 0.00000 0.00016 0.00303 0.00065 125 2PY 0.00000 0.00000 -0.00003 0.00045 -0.00002 126 2PZ 0.00013 0.00000 0.00026 0.00288 0.00038 127 3S -0.00027 0.00019 0.00029 0.00460 0.00173 128 3PX 0.00048 0.00012 -0.00169 0.00512 0.00186 129 3PY 0.00021 0.00002 -0.00074 0.00208 0.00040 130 3PZ 0.00005 0.00000 0.00158 0.00946 0.00127 131 4XX 0.00000 0.00000 0.00006 0.00009 0.00004 132 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 133 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00001 134 4XY 0.00000 0.00000 0.00002 0.00004 0.00000 135 4XZ 0.00000 0.00000 0.00008 0.00023 0.00005 136 4YZ 0.00000 0.00000 0.00002 0.00002 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 139 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 140 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00002 141 2PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 142 3S 0.00019 0.00000 -0.00045 -0.00015 -0.00095 143 3PX -0.00005 0.00001 -0.00034 -0.00004 -0.00022 144 3PY 0.00018 0.00000 -0.00026 0.00007 -0.00062 145 3PZ 0.00019 0.00001 -0.00050 -0.00014 -0.00021 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 153 2S 0.00095 0.00000 0.00001 0.00007 0.00001 154 19 H 1S 0.00000 0.00000 -0.00004 -0.00006 0.00000 155 2S -0.00017 0.00006 -0.00093 -0.00198 0.00002 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00000 0.00002 0.00005 0.00006 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00001 0.00000 0.00000 0.00000 0.00000 166 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 168 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00001 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 -0.00003 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 180 3S 0.00024 0.00000 -0.00011 -0.00058 0.00000 181 3PX 0.00005 0.00001 -0.00045 -0.00249 -0.00005 182 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 183 3PZ -0.00013 0.00000 -0.00006 -0.00049 -0.00001 184 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2PZ 0.38741 57 3S 0.00000 0.31790 58 3PX 0.00000 0.00000 0.11479 59 3PY 0.00000 0.00000 0.00000 0.06071 60 3PZ 0.10155 0.00000 0.00000 0.00000 0.10191 61 4XX 0.00000 -0.00572 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00250 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.00548 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00083 0.04284 0.00022 0.04403 0.00059 68 2S 0.00008 0.02130 -0.00061 0.04339 -0.00035 69 9 C 1S 0.00000 0.00000 0.00001 0.00004 0.00003 70 2S -0.00002 -0.00030 -0.00026 -0.00097 -0.00048 71 2PX -0.00002 0.00033 -0.00005 0.00142 -0.00069 72 2PY -0.00005 -0.00118 -0.00111 -0.00106 -0.00081 73 2PZ 0.00000 -0.00024 -0.00020 0.00046 0.00006 74 3S -0.00071 -0.00179 0.00240 -0.00730 -0.00371 75 3PX -0.00030 0.00133 0.00054 0.00252 -0.00134 76 3PY -0.00077 -0.00437 -0.00073 -0.00396 -0.00206 77 3PZ 0.00008 -0.00087 -0.00032 0.00013 0.00050 78 4XX 0.00000 -0.00003 0.00010 0.00000 -0.00003 79 4YY 0.00001 0.00002 -0.00011 0.00005 0.00003 80 4ZZ 0.00000 0.00002 -0.00006 -0.00003 0.00003 81 4XY 0.00001 0.00002 0.00001 0.00000 0.00006 82 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 83 4YZ 0.00000 0.00004 0.00005 0.00002 0.00000 84 10 C 1S -0.00047 0.00006 -0.00023 -0.00022 -0.00027 85 2S 0.00914 0.00388 0.00558 0.00302 0.00453 86 2PX 0.02104 0.01298 0.00132 0.00127 0.00978 87 2PY 0.00449 0.00264 0.00523 -0.00128 0.00241 88 2PZ 0.00372 0.01103 0.00697 0.00176 -0.00164 89 3S 0.01298 -0.00921 0.00007 0.00605 0.00744 90 3PX 0.01209 0.00557 -0.00474 0.00058 0.00672 91 3PY 0.00234 -0.00043 0.00523 -0.00005 0.00065 92 3PZ -0.00201 0.00618 0.00737 0.00054 -0.00173 93 4XX 0.00111 0.00151 -0.00125 0.00055 0.00146 94 4YY -0.00014 -0.00038 0.00007 -0.00037 -0.00036 95 4ZZ -0.00046 -0.00059 0.00141 -0.00011 -0.00086 96 4XY 0.00063 0.00020 0.00003 0.00018 0.00016 97 4XZ 0.00008 0.00049 0.00005 0.00004 -0.00001 98 4YZ 0.00008 0.00017 0.00014 0.00008 0.00000 99 11 H 1S 0.00000 0.00005 0.00001 -0.00004 0.00007 100 2S 0.00016 0.00061 -0.00021 -0.00002 0.00116 101 12 H 1S -0.00004 -0.00058 -0.00514 0.00029 -0.00014 102 2S -0.00014 0.00029 -0.01847 0.00080 0.00093 103 13 H 1S -0.00044 -0.00292 0.00038 -0.00004 -0.00296 104 2S -0.00792 -0.01232 0.00417 -0.00036 -0.01454 105 14 H 1S 0.00000 -0.00003 0.00022 -0.00013 0.00003 106 2S 0.00000 -0.00019 0.00192 -0.00029 0.00018 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 -0.00001 -0.00001 0.00000 109 2PX 0.00000 0.00003 -0.00001 0.00000 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 112 3S 0.00000 0.00008 0.00008 -0.00003 0.00000 113 3PX 0.00000 -0.00011 -0.00002 -0.00017 0.00000 114 3PY 0.00000 -0.00008 0.00029 0.00000 0.00000 115 3PZ 0.00001 0.00001 0.00001 0.00000 0.00022 116 4XX 0.00000 -0.00001 -0.00001 -0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00009 0.00003 -0.00003 -0.00016 123 2S 0.00023 -0.00042 0.00022 0.00049 0.00163 124 2PX 0.00206 0.00079 0.00632 0.00133 0.00765 125 2PY 0.00019 -0.00006 0.00099 -0.00007 0.00146 126 2PZ 0.00123 0.00331 0.00876 0.00159 0.00194 127 3S 0.00043 0.00510 0.00666 0.00275 0.00512 128 3PX 0.00770 -0.00093 0.00518 0.00187 0.01336 129 3PY 0.00164 -0.00038 0.00356 -0.00004 0.00296 130 3PZ 0.00119 0.00745 0.01397 0.00240 -0.00059 131 4XX 0.00017 0.00083 0.00048 0.00027 0.00084 132 4YY -0.00001 -0.00021 -0.00021 -0.00005 -0.00022 133 4ZZ -0.00003 -0.00033 -0.00004 -0.00013 -0.00017 134 4XY 0.00004 0.00000 0.00005 0.00005 0.00007 135 4XZ 0.00010 0.00024 0.00033 0.00009 0.00010 136 4YZ 0.00001 0.00004 0.00011 0.00001 0.00000 137 17 C 1S 0.00000 0.00000 0.00001 0.00000 0.00001 138 2S 0.00000 -0.00013 -0.00028 -0.00014 -0.00025 139 2PX 0.00000 0.00010 -0.00023 0.00046 -0.00002 140 2PY -0.00001 -0.00016 -0.00060 0.00003 -0.00070 141 2PZ 0.00000 -0.00011 -0.00058 0.00025 0.00000 142 3S 0.00006 -0.00177 -0.00093 -0.00113 -0.00043 143 3PX -0.00046 0.00011 -0.00059 0.00097 -0.00093 144 3PY 0.00039 -0.00123 0.00116 -0.00044 -0.00006 145 3PZ 0.00004 -0.00072 -0.00159 0.00065 -0.00004 146 4XX 0.00000 0.00000 -0.00002 0.00003 0.00000 147 4YY 0.00000 0.00002 0.00002 0.00001 0.00001 148 4ZZ 0.00000 -0.00001 0.00000 -0.00003 -0.00001 149 4XY 0.00000 0.00001 0.00005 0.00003 0.00006 150 4XZ 0.00000 0.00001 -0.00002 0.00002 -0.00001 151 4YZ 0.00000 0.00003 0.00008 0.00003 0.00002 152 18 H 1S 0.00000 0.00002 0.00001 0.00002 -0.00001 153 2S -0.00002 0.00066 0.00050 0.00041 -0.00027 154 19 H 1S -0.00013 -0.00147 -0.00163 0.00004 -0.00098 155 2S -0.00350 -0.00764 -0.00798 0.00015 -0.00894 156 20 H 1S 0.00000 0.00001 0.00004 0.00000 0.00004 157 2S 0.00009 0.00026 0.00073 0.00006 0.00092 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 -0.00005 -0.00005 -0.00003 -0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 -0.00001 0.00001 -0.00001 0.00000 162 2PX 0.00000 -0.00001 0.00002 -0.00002 0.00000 163 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00009 0.00003 -0.00010 -0.00002 166 3PX 0.00000 -0.00004 0.00025 -0.00023 0.00002 167 3PY 0.00000 -0.00009 0.00008 0.00002 0.00001 168 3PZ 0.00000 -0.00001 0.00003 -0.00006 0.00003 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00001 176 2S 0.00000 0.00010 -0.00012 0.00004 -0.00009 177 2PX 0.00000 -0.00087 -0.00197 -0.00011 -0.00039 178 2PY 0.00000 -0.00003 0.00004 -0.00004 -0.00001 179 2PZ 0.00000 -0.00029 -0.00035 -0.00004 0.00022 180 3S -0.00001 -0.00076 -0.00178 0.00010 -0.00063 181 3PX -0.00023 -0.00682 -0.01003 -0.00059 -0.00203 182 3PY 0.00000 -0.00016 0.00021 -0.00032 -0.00006 183 3PZ 0.00011 -0.00190 -0.00202 -0.00017 0.00198 184 4XX 0.00000 -0.00001 0.00020 0.00000 0.00003 185 4YY 0.00000 0.00004 -0.00006 0.00000 0.00001 186 4ZZ 0.00000 0.00001 -0.00005 0.00000 0.00000 187 4XY 0.00000 0.00001 0.00002 -0.00002 0.00000 188 4XZ 0.00000 0.00000 0.00004 0.00000 -0.00001 189 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 61 62 63 64 65 61 4XX 0.00135 62 4YY -0.00016 0.00180 63 4ZZ 0.00005 -0.00025 0.00133 64 4XY 0.00000 0.00000 0.00000 0.00048 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00093 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00105 0.00730 -0.00117 0.00024 0.00002 68 2S -0.00217 0.00665 -0.00264 0.00004 0.00001 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00001 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00001 0.00005 0.00000 0.00004 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00008 0.00029 -0.00008 0.00005 0.00001 75 3PX 0.00000 -0.00001 -0.00002 0.00000 0.00000 76 3PY -0.00019 0.00058 -0.00009 0.00013 -0.00006 77 3PZ -0.00002 0.00002 0.00000 0.00001 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S -0.00003 0.00001 0.00000 -0.00003 -0.00006 85 2S 0.00073 -0.00027 -0.00002 0.00046 0.00104 86 2PX -0.00076 -0.00031 0.00022 0.00041 0.00065 87 2PY 0.00054 -0.00005 0.00016 0.00005 0.00056 88 2PZ 0.00115 -0.00020 -0.00049 0.00056 0.00004 89 3S 0.00186 -0.00154 0.00015 0.00022 0.00071 90 3PX -0.00063 -0.00070 0.00061 0.00002 0.00003 91 3PY 0.00051 -0.00035 0.00007 0.00011 0.00017 92 3PZ 0.00099 -0.00040 -0.00066 0.00014 0.00000 93 4XX 0.00007 -0.00003 -0.00009 -0.00002 0.00000 94 4YY -0.00004 0.00002 -0.00002 0.00000 -0.00003 95 4ZZ -0.00008 -0.00003 0.00003 -0.00002 0.00001 96 4XY -0.00004 0.00000 -0.00001 0.00000 0.00001 97 4XZ -0.00007 -0.00002 0.00000 0.00003 0.00002 98 4YZ 0.00002 0.00000 -0.00002 0.00000 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 101 12 H 1S 0.00014 0.00000 -0.00001 0.00000 0.00001 102 2S 0.00097 -0.00013 -0.00020 -0.00003 -0.00004 103 13 H 1S -0.00001 0.00000 0.00009 0.00000 0.00003 104 2S -0.00037 -0.00014 0.00094 -0.00001 0.00004 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 -0.00002 0.00001 -0.00001 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00004 -0.00001 0.00001 0.00001 0.00008 124 2PX 0.00007 -0.00003 0.00005 0.00004 0.00022 125 2PY 0.00004 0.00000 0.00002 0.00000 0.00006 126 2PZ 0.00012 -0.00001 -0.00002 0.00004 0.00007 127 3S 0.00023 -0.00026 0.00013 0.00005 0.00024 128 3PX 0.00045 -0.00031 0.00028 0.00004 0.00028 129 3PY 0.00016 0.00000 -0.00003 0.00000 0.00010 130 3PZ 0.00034 -0.00010 -0.00001 0.00008 0.00009 131 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00001 0.00004 0.00001 0.00000 0.00002 143 3PX -0.00002 -0.00001 0.00007 0.00001 0.00004 144 3PY 0.00002 0.00005 -0.00006 0.00000 -0.00003 145 3PZ 0.00001 -0.00001 0.00003 0.00001 0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00001 0.00000 0.00001 155 2S -0.00008 -0.00004 0.00022 0.00000 0.00006 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00012 -0.00001 0.00001 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4YZ 0.00070 67 8 H 1S 0.00011 0.21686 68 2S 0.00003 0.11421 0.16206 69 9 C 1S 0.00000 0.00000 0.00000 2.05115 70 2S 0.00000 0.00000 0.00007 -0.01174 0.30652 71 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 72 2PY 0.00002 0.00000 0.00030 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 74 3S 0.00001 0.00008 0.00141 -0.03505 0.23274 75 3PX 0.00001 0.00000 0.00013 0.00000 0.00000 76 3PY 0.00005 0.00025 0.00311 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00010 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00132 -0.00179 79 4YY 0.00000 0.00000 0.00000 -0.00122 -0.00379 80 4ZZ 0.00000 0.00000 0.00000 -0.00138 -0.00076 81 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S -0.00002 0.00000 0.00017 0.00000 -0.00015 85 2S 0.00035 -0.00012 -0.00240 -0.00015 0.00397 86 2PX 0.00066 -0.00019 -0.00317 0.00000 0.00000 87 2PY 0.00002 -0.00029 -0.00449 -0.00115 0.02418 88 2PZ 0.00011 -0.00008 -0.00120 0.00000 0.00000 89 3S 0.00022 -0.00437 -0.01595 0.00035 0.00318 90 3PX 0.00019 -0.00235 -0.00737 0.00000 0.00000 91 3PY 0.00003 -0.00114 -0.00496 -0.00135 0.01981 92 3PZ -0.00002 -0.00094 -0.00274 0.00000 0.00000 93 4XX 0.00000 -0.00001 -0.00024 0.00000 -0.00025 94 4YY 0.00000 0.00005 0.00067 -0.00012 0.00268 95 4ZZ -0.00001 -0.00001 -0.00013 0.00000 -0.00024 96 4XY 0.00000 0.00003 0.00007 0.00000 0.00000 97 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 98 4YZ 0.00000 0.00001 0.00003 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 -0.00159 0.02648 100 2S 0.00000 0.00000 -0.00017 -0.00053 0.00943 101 12 H 1S 0.00000 0.00000 -0.00013 0.00000 -0.00013 102 2S 0.00000 -0.00018 -0.00058 0.00015 -0.00246 103 13 H 1S 0.00000 -0.00001 -0.00032 0.00000 -0.00012 104 2S -0.00002 -0.00042 -0.00063 0.00011 -0.00196 105 14 H 1S 0.00000 0.00000 0.00000 -0.00154 0.02607 106 2S 0.00000 0.00000 -0.00011 -0.00059 0.00979 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 113 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 114 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 123 2S 0.00001 -0.00001 -0.00037 0.00000 0.00000 124 2PX 0.00004 -0.00003 -0.00091 0.00000 -0.00001 125 2PY 0.00000 -0.00003 -0.00095 0.00000 0.00000 126 2PZ 0.00002 -0.00001 -0.00047 0.00000 0.00000 127 3S 0.00002 -0.00086 -0.00526 0.00001 -0.00013 128 3PX 0.00010 -0.00095 -0.00376 0.00002 -0.00061 129 3PY -0.00002 0.00036 0.00076 0.00000 0.00004 130 3PZ 0.00001 -0.00025 -0.00182 0.00000 -0.00005 131 4XX 0.00000 0.00000 -0.00006 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00011 0.00000 0.00000 133 4ZZ 0.00000 0.00000 -0.00003 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00002 0.00000 -0.00001 139 2PX 0.00000 0.00000 0.00000 0.00000 -0.00005 140 2PY 0.00000 0.00000 0.00008 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 142 3S 0.00001 0.00003 0.00066 0.00002 -0.00055 143 3PX 0.00001 0.00000 0.00005 0.00006 -0.00058 144 3PY 0.00001 0.00005 0.00074 0.00000 -0.00002 145 3PZ 0.00001 -0.00001 0.00002 0.00000 -0.00015 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 154 19 H 1S 0.00000 -0.00001 -0.00034 0.00000 0.00000 155 2S 0.00000 -0.00024 0.00005 0.00000 0.00003 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00006 0.00000 -0.00018 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00009 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00008 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00068 0.00000 0.00000 181 3PX 0.00000 -0.00005 0.00025 0.00000 0.00000 182 3PY 0.00000 -0.00001 0.00051 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00013 0.00000 0.00000 184 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 185 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.39666 72 2PY 0.00000 0.38323 73 2PZ 0.00000 0.00000 0.39948 74 3S 0.00000 0.00000 0.00000 0.32378 75 3PX 0.10699 0.00000 0.00000 0.00000 0.09297 76 3PY 0.00000 0.09884 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.10111 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00041 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00329 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00036 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 -0.00115 0.00000 0.00035 0.00000 85 2S 0.00000 0.02418 0.00000 0.00318 0.00000 86 2PX 0.00038 0.00000 0.00000 0.00000 -0.00172 87 2PY 0.00000 0.07982 0.00000 0.02780 0.00000 88 2PZ 0.00000 0.00000 0.00030 0.00000 0.00000 89 3S 0.00000 0.02779 0.00000 -0.00832 0.00000 90 3PX -0.00172 0.00000 0.00000 0.00000 -0.00511 91 3PY 0.00000 0.03352 0.00000 0.01462 0.00000 92 3PZ 0.00000 0.00000 -0.00105 0.00000 0.00000 93 4XX 0.00000 -0.00065 0.00000 -0.00141 0.00000 94 4YY 0.00000 0.00261 0.00000 0.00399 0.00000 95 4ZZ 0.00000 -0.00066 0.00000 -0.00076 0.00000 96 4XY 0.00116 0.00000 0.00000 0.00000 0.00080 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00118 0.00000 0.00000 99 11 H 1S 0.00050 0.01124 0.08408 0.03103 0.00035 100 2S 0.00042 0.00731 0.05745 0.00189 0.00052 101 12 H 1S -0.00013 -0.00032 -0.00003 -0.00221 -0.00151 102 2S -0.00141 -0.00469 -0.00047 -0.01003 -0.00402 103 13 H 1S 0.00000 -0.00035 -0.00014 -0.00157 -0.00001 104 2S -0.00005 -0.00512 -0.00186 -0.00363 -0.00008 105 14 H 1S 0.07268 0.00940 0.01240 0.03098 0.05086 106 2S 0.04902 0.00579 0.00829 0.00323 0.05233 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00003 -0.00002 113 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 -0.00006 0.00000 124 2PX -0.00002 0.00000 0.00000 -0.00094 -0.00036 125 2PY 0.00000 0.00000 0.00000 0.00007 -0.00001 126 2PZ 0.00000 0.00000 0.00000 -0.00011 -0.00002 127 3S -0.00028 -0.00006 0.00003 -0.00164 -0.00044 128 3PX -0.00079 -0.00006 0.00007 -0.00560 -0.00128 129 3PY -0.00010 -0.00001 -0.00002 0.00096 -0.00015 130 3PZ -0.00009 -0.00004 -0.00005 -0.00069 -0.00014 131 4XX 0.00000 0.00000 0.00000 -0.00002 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 133 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00001 134 4XY 0.00000 0.00000 0.00000 -0.00001 -0.00001 135 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00004 0.00009 138 2S -0.00004 0.00000 0.00000 -0.00081 -0.00137 139 2PX -0.00015 0.00000 0.00000 -0.00106 -0.00054 140 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00003 141 2PZ -0.00001 0.00000 0.00000 -0.00010 -0.00024 142 3S -0.00145 0.00001 -0.00015 -0.00380 -0.00532 143 3PX -0.00096 -0.00001 -0.00002 -0.00359 -0.00076 144 3PY -0.00007 -0.00007 -0.00001 -0.00009 -0.00013 145 3PZ -0.00041 0.00000 -0.00008 -0.00072 -0.00092 146 4XX 0.00002 0.00000 0.00000 0.00000 0.00015 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 148 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00002 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 -0.00002 -0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00001 155 2S 0.00001 -0.00002 -0.00003 0.00067 -0.00021 156 20 H 1S -0.00001 0.00000 0.00000 -0.00046 -0.00025 157 2S -0.00007 0.00004 0.00025 -0.00187 0.00064 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00001 0.00000 0.00000 0.00007 0.00023 166 3PX 0.00002 0.00000 0.00000 0.00023 0.00022 167 3PY 0.00000 0.00000 0.00000 -0.00003 -0.00004 168 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00003 169 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00001 0.00001 181 3PX 0.00000 0.00000 0.00000 0.00010 0.00003 182 3PY 0.00000 0.00000 0.00000 0.00001 0.00004 183 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.08648 77 3PZ 0.00000 0.08271 78 4XX 0.00000 0.00000 0.00153 79 4YY 0.00000 0.00000 -0.00013 0.00127 80 4ZZ 0.00000 0.00000 -0.00019 -0.00011 0.00155 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S -0.00135 0.00000 0.00000 -0.00012 0.00000 85 2S 0.01981 0.00000 -0.00025 0.00268 -0.00024 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.03353 0.00000 -0.00065 0.00261 -0.00066 88 2PZ 0.00000 -0.00104 0.00000 0.00000 0.00000 89 3S 0.01463 0.00000 -0.00141 0.00399 -0.00076 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.01389 0.00000 -0.00148 0.00187 -0.00133 92 3PZ 0.00000 -0.00252 0.00000 0.00000 0.00000 93 4XX -0.00148 0.00000 0.00000 -0.00001 0.00000 94 4YY 0.00187 0.00000 -0.00001 -0.00003 -0.00002 95 4ZZ -0.00133 0.00000 0.00000 -0.00002 0.00001 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00073 0.00000 0.00000 0.00000 99 11 H 1S 0.00735 0.05359 -0.00096 -0.00082 0.00563 100 2S 0.00719 0.05451 -0.00314 -0.00129 0.00598 101 12 H 1S -0.00178 -0.00010 0.00000 0.00003 0.00000 102 2S -0.00596 -0.00085 -0.00005 -0.00006 0.00020 103 13 H 1S -0.00259 -0.00140 0.00000 0.00002 0.00000 104 2S -0.00801 -0.00434 0.00026 -0.00015 -0.00008 105 14 H 1S 0.00703 0.00698 0.00413 -0.00084 -0.00079 106 2S 0.00599 0.00682 0.00486 -0.00159 -0.00211 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00001 0.00000 0.00000 0.00000 124 2PX -0.00006 0.00008 0.00000 0.00000 0.00000 125 2PY -0.00003 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00001 -0.00007 0.00000 0.00000 0.00000 127 3S -0.00054 0.00018 0.00000 0.00000 0.00000 128 3PX 0.00027 0.00033 0.00003 -0.00002 0.00001 129 3PY -0.00011 -0.00007 0.00000 0.00001 -0.00001 130 3PZ -0.00002 -0.00044 0.00001 0.00000 0.00000 131 4XX 0.00001 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 0.00001 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 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S 0.00001 -0.00007 0.00000 0.00000 0.00000 139 2PX 0.00007 -0.00002 0.00004 0.00000 0.00000 140 2PY -0.00016 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 142 3S 0.00012 -0.00036 0.00021 -0.00003 -0.00004 143 3PX 0.00012 -0.00004 0.00051 -0.00012 -0.00014 144 3PY -0.00042 -0.00001 0.00001 0.00000 0.00000 145 3PZ 0.00001 -0.00082 0.00009 -0.00001 -0.00001 146 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 149 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 155 2S -0.00007 -0.00023 0.00001 0.00000 0.00000 156 20 H 1S -0.00009 -0.00032 0.00000 0.00000 0.00000 157 2S 0.00010 -0.00029 -0.00011 0.00001 0.00007 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00002 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00005 0.00005 0.00000 0.00000 0.00000 167 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00010 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 182 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00088 82 4XZ 0.00000 0.00075 83 4YZ 0.00000 0.00000 0.00093 84 10 C 1S 0.00000 0.00000 0.00000 2.05114 85 2S 0.00000 0.00000 0.00000 -0.01174 0.30652 86 2PX 0.00116 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00118 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 -0.03505 0.23272 90 3PX 0.00080 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00073 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00132 -0.00179 94 4YY 0.00000 0.00000 0.00000 -0.00122 -0.00379 95 4ZZ 0.00000 0.00000 0.00000 -0.00138 -0.00076 96 4XY -0.00014 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 -0.00016 0.00000 0.00000 99 11 H 1S 0.00000 0.00005 0.00190 0.00000 -0.00012 100 2S 0.00000 0.00000 0.00043 0.00011 -0.00196 101 12 H 1S 0.00006 0.00000 0.00001 -0.00153 0.02607 102 2S 0.00028 -0.00001 0.00006 -0.00059 0.00979 103 13 H 1S 0.00000 0.00000 0.00007 -0.00159 0.02648 104 2S 0.00000 0.00000 0.00033 -0.00053 0.00943 105 14 H 1S 0.00152 0.00158 0.00022 0.00000 -0.00013 106 2S 0.00035 0.00035 0.00006 0.00015 -0.00246 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 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 -0.00005 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 0.00000 0.00002 -0.00055 128 3PX 0.00001 0.00001 0.00000 0.00006 -0.00058 129 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 130 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00015 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00001 0.00000 0.00001 -0.00013 143 3PX 0.00000 0.00003 0.00000 0.00002 -0.00060 144 3PY -0.00001 0.00000 0.00000 0.00000 0.00004 145 3PZ 0.00000 -0.00002 0.00000 0.00000 -0.00005 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 -0.00018 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00003 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2PX 0.39665 87 2PY 0.00000 0.38323 88 2PZ 0.00000 0.00000 0.39949 89 3S 0.00000 0.00000 0.00000 0.32369 90 3PX 0.10699 0.00000 0.00000 0.00000 0.09297 91 3PY 0.00000 0.09883 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.10111 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00041 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00329 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00035 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 -0.00035 -0.00014 -0.00157 -0.00001 100 2S -0.00005 -0.00512 -0.00187 -0.00362 -0.00009 101 12 H 1S 0.07267 0.00936 0.01244 0.03099 0.05086 102 2S 0.04902 0.00576 0.00832 0.00324 0.05233 103 13 H 1S 0.00049 0.01126 0.08407 0.03103 0.00035 104 2S 0.00041 0.00732 0.05744 0.00190 0.00051 105 14 H 1S -0.00013 -0.00032 -0.00003 -0.00221 -0.00151 106 2S -0.00140 -0.00469 -0.00047 -0.01002 -0.00401 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00003 -0.00002 113 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00004 0.00009 123 2S -0.00004 0.00000 0.00000 -0.00081 -0.00137 124 2PX -0.00015 0.00000 0.00000 -0.00106 -0.00054 125 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00003 126 2PZ -0.00001 0.00000 0.00000 -0.00010 -0.00024 127 3S -0.00145 0.00001 -0.00015 -0.00379 -0.00530 128 3PX -0.00096 -0.00001 -0.00002 -0.00359 -0.00076 129 3PY -0.00007 -0.00007 -0.00001 -0.00009 -0.00013 130 3PZ -0.00041 0.00000 -0.00008 -0.00072 -0.00092 131 4XX 0.00002 0.00000 0.00000 0.00000 0.00015 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00002 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 -0.00006 0.00000 139 2PX -0.00002 0.00000 0.00000 -0.00094 -0.00036 140 2PY 0.00000 0.00000 0.00000 0.00007 -0.00001 141 2PZ 0.00000 0.00000 0.00000 -0.00011 -0.00002 142 3S -0.00028 -0.00006 0.00003 -0.00163 -0.00044 143 3PX -0.00079 -0.00006 0.00007 -0.00559 -0.00128 144 3PY -0.00010 -0.00001 -0.00002 0.00095 -0.00015 145 3PZ -0.00009 -0.00004 -0.00005 -0.00069 -0.00014 146 4XX 0.00000 0.00000 0.00000 -0.00002 0.00002 147 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 148 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00001 149 4XY 0.00000 0.00000 0.00000 -0.00001 -0.00001 150 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 -0.00002 -0.00001 154 19 H 1S -0.00001 0.00000 0.00000 -0.00046 -0.00024 155 2S -0.00007 0.00004 0.00025 -0.00186 0.00064 156 20 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00001 157 2S 0.00001 -0.00002 -0.00003 0.00066 -0.00021 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00001 0.00001 166 3PX 0.00000 0.00000 0.00000 0.00010 0.00003 167 3PY 0.00000 0.00000 0.00000 0.00001 0.00004 168 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00007 0.00023 181 3PX 0.00002 0.00000 0.00000 0.00023 0.00022 182 3PY 0.00000 0.00000 0.00000 -0.00003 -0.00004 183 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00003 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3PY 0.08647 92 3PZ 0.00000 0.08270 93 4XX 0.00000 0.00000 0.00153 94 4YY 0.00000 0.00000 -0.00013 0.00127 95 4ZZ 0.00000 0.00000 -0.00019 -0.00011 0.00155 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00259 -0.00140 0.00000 0.00002 0.00000 100 2S -0.00800 -0.00435 0.00026 -0.00016 -0.00008 101 12 H 1S 0.00700 0.00701 0.00413 -0.00084 -0.00079 102 2S 0.00596 0.00684 0.00486 -0.00160 -0.00210 103 13 H 1S 0.00736 0.05358 -0.00096 -0.00082 0.00563 104 2S 0.00720 0.05451 -0.00314 -0.00129 0.00598 105 14 H 1S -0.00178 -0.00010 0.00000 0.00003 0.00000 106 2S -0.00596 -0.00085 -0.00005 -0.00006 0.00020 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 123 2S 0.00001 -0.00007 0.00000 0.00000 0.00000 124 2PX 0.00007 -0.00002 0.00004 0.00000 0.00000 125 2PY -0.00016 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 127 3S 0.00012 -0.00036 0.00021 -0.00003 -0.00004 128 3PX 0.00012 -0.00004 0.00051 -0.00012 -0.00014 129 3PY -0.00042 -0.00001 0.00001 0.00000 0.00000 130 3PZ 0.00001 -0.00082 0.00009 -0.00001 -0.00001 131 4XX 0.00000 0.00004 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 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00001 0.00001 0.00000 0.00000 0.00000 139 2PX -0.00006 0.00008 0.00000 0.00000 0.00000 140 2PY -0.00003 0.00001 0.00000 0.00000 0.00000 141 2PZ 0.00001 -0.00007 0.00000 0.00000 0.00000 142 3S -0.00054 0.00018 0.00000 0.00000 0.00000 143 3PX 0.00027 0.00033 0.00003 -0.00002 0.00001 144 3PY -0.00012 -0.00007 0.00000 0.00001 -0.00001 145 3PZ -0.00002 -0.00044 0.00001 0.00000 0.00000 146 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 154 19 H 1S -0.00009 -0.00032 0.00000 0.00000 0.00000 155 2S 0.00010 -0.00028 -0.00011 0.00001 0.00007 156 20 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S -0.00007 -0.00023 0.00001 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00001 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 167 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00005 0.00005 0.00000 0.00000 0.00000 182 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00010 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4XY 0.00088 97 4XZ 0.00000 0.00075 98 4YZ 0.00000 0.00000 0.00093 99 11 H 1S 0.00000 0.00000 0.00007 0.21600 100 2S 0.00000 0.00000 0.00033 0.11848 0.17434 101 12 H 1S 0.00152 0.00159 0.00022 0.00000 0.00044 102 2S 0.00034 0.00035 0.00006 0.00038 0.00408 103 13 H 1S 0.00000 0.00004 0.00191 -0.00004 -0.00180 104 2S 0.00000 0.00000 0.00043 -0.00180 -0.00861 105 14 H 1S 0.00006 0.00000 0.00001 -0.00049 -0.00854 106 2S 0.00028 -0.00001 0.00006 -0.00773 -0.02591 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00003 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00009 125 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 127 3S 0.00000 0.00001 0.00000 0.00003 0.00050 128 3PX 0.00000 0.00003 0.00000 0.00002 0.00095 129 3PY -0.00001 0.00000 0.00000 -0.00005 -0.00070 130 3PZ 0.00000 -0.00002 0.00000 -0.00001 -0.00016 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 139 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00070 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00020 142 3S -0.00001 0.00000 0.00000 -0.00053 -0.00250 143 3PX 0.00001 0.00001 0.00000 -0.00048 -0.00217 144 3PY 0.00000 0.00000 0.00000 -0.00017 -0.00065 145 3PZ 0.00000 -0.00001 0.00000 0.00010 0.00063 146 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 155 2S 0.00000 0.00000 0.00000 -0.00002 -0.00055 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00068 157 2S 0.00000 0.00000 0.00000 0.00089 0.00707 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00004 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00020 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21404 102 2S 0.11478 0.16536 103 13 H 1S -0.00049 -0.00773 0.21600 104 2S -0.00854 -0.02591 0.11847 0.17430 105 14 H 1S -0.00006 -0.00199 0.00000 0.00044 0.21404 106 2S -0.00199 -0.00698 0.00038 0.00407 0.11478 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 123 2S 0.00000 0.00003 0.00000 -0.00014 0.00000 124 2PX 0.00000 0.00016 -0.00002 -0.00070 0.00000 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00002 0.00000 0.00020 0.00000 127 3S 0.00002 0.00068 -0.00053 -0.00249 0.00000 128 3PX 0.00004 0.00146 -0.00048 -0.00217 0.00000 129 3PY 0.00001 0.00014 -0.00017 -0.00065 0.00000 130 3PZ 0.00001 0.00034 0.00010 0.00063 0.00000 131 4XX 0.00000 0.00000 0.00000 -0.00006 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00003 0.00000 139 2PX 0.00000 0.00002 0.00000 0.00009 0.00000 140 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 141 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 142 3S 0.00000 0.00005 0.00003 0.00050 0.00002 143 3PX 0.00000 0.00033 0.00002 0.00094 0.00004 144 3PY 0.00000 0.00002 -0.00005 -0.00070 0.00001 145 3PZ 0.00000 0.00007 -0.00001 -0.00016 0.00001 146 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00001 0.00000 0.00067 0.00000 155 2S -0.00001 -0.00034 0.00089 0.00706 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 157 2S 0.00000 0.00002 -0.00002 -0.00055 -0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00000 0.00004 0.00000 181 3PX 0.00000 -0.00003 0.00000 0.00020 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.16534 107 15 C 1S 0.00000 2.05023 108 2S 0.00000 -0.01456 0.34655 109 2PX 0.00000 0.00000 0.00000 0.41472 110 2PY 0.00000 0.00000 0.00000 0.00000 0.28591 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.02843 0.21697 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.08337 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.04349 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00139 0.00003 0.00000 0.00000 117 4YY 0.00000 -0.00101 -0.00785 0.00000 0.00000 118 4ZZ 0.00000 -0.00143 0.00061 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00011 -0.00035 -0.00001 124 2PX 0.00002 0.00000 -0.00027 -0.00045 -0.00033 125 2PY 0.00000 0.00000 -0.00014 -0.00014 0.00000 126 2PZ 0.00000 0.00000 -0.00004 -0.00031 -0.00019 127 3S 0.00005 0.00005 -0.00066 -0.00286 0.00053 128 3PX 0.00033 0.00014 -0.00172 -0.00159 -0.00190 129 3PY 0.00002 0.00006 -0.00084 0.00006 -0.00080 130 3PZ 0.00007 0.00000 0.00052 -0.00087 -0.00085 131 4XX 0.00000 0.00000 0.00001 0.00006 0.00000 132 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 133 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00002 134 4XY 0.00000 0.00000 0.00002 0.00004 0.00000 135 4XZ 0.00000 0.00000 0.00001 0.00005 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00003 0.00000 -0.00011 -0.00035 -0.00001 139 2PX 0.00016 0.00000 -0.00027 -0.00045 -0.00033 140 2PY 0.00001 0.00000 -0.00014 -0.00014 0.00000 141 2PZ 0.00002 0.00000 -0.00004 -0.00031 -0.00019 142 3S 0.00068 0.00005 -0.00066 -0.00286 0.00053 143 3PX 0.00146 0.00014 -0.00172 -0.00159 -0.00191 144 3PY 0.00014 0.00006 -0.00084 0.00006 -0.00080 145 3PZ 0.00034 0.00000 0.00052 -0.00087 -0.00085 146 4XX 0.00000 0.00000 0.00001 0.00006 0.00000 147 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 148 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00002 149 4XY 0.00000 0.00000 0.00002 0.00005 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00005 0.00000 151 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 152 18 H 1S 0.00000 -0.00195 0.03445 0.00296 0.00000 153 2S 0.00000 -0.00106 0.01663 0.00227 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00002 0.00000 0.00017 0.00024 0.00016 156 20 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 157 2S -0.00034 0.00000 0.00017 0.00024 0.00016 158 21 H 1S 0.00000 -0.00192 0.03397 0.09114 0.00000 159 2S 0.00000 -0.00110 0.01640 0.05370 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 -0.00012 -0.00034 161 2S 0.00000 -0.00001 -0.00007 0.00246 0.00700 162 2PX 0.00000 -0.00004 0.00254 0.00036 0.01029 163 2PY 0.00000 -0.00016 0.01086 0.01171 0.02143 164 2PZ 0.00000 -0.00003 0.00183 0.00191 0.00838 165 3S -0.00001 0.00084 -0.01345 0.00338 0.00721 166 3PX -0.00003 -0.00034 0.00354 -0.00326 0.01071 167 3PY 0.00000 -0.00271 0.02750 0.01711 0.02011 168 3PZ 0.00000 -0.00022 0.00225 0.00125 0.00992 169 4XX 0.00000 0.00000 -0.00006 -0.00015 -0.00029 170 4YY 0.00000 -0.00013 0.00251 0.00199 0.00177 171 4ZZ 0.00000 0.00000 -0.00009 -0.00002 -0.00018 172 4XY 0.00000 -0.00006 0.00079 -0.00002 0.00048 173 4XZ 0.00000 -0.00001 0.00012 -0.00001 0.00011 174 4YZ 0.00000 -0.00005 0.00069 0.00048 0.00059 175 23 O 1S 0.00000 0.00000 0.00000 -0.00012 -0.00034 176 2S 0.00000 -0.00001 -0.00007 0.00247 0.00699 177 2PX 0.00000 -0.00004 0.00254 0.00037 0.01028 178 2PY 0.00000 -0.00016 0.01085 0.01171 0.02137 179 2PZ 0.00000 -0.00003 0.00184 0.00192 0.00840 180 3S 0.00000 0.00084 -0.01345 0.00338 0.00720 181 3PX 0.00000 -0.00034 0.00355 -0.00326 0.01071 182 3PY 0.00000 -0.00271 0.02747 0.01711 0.02005 183 3PZ 0.00000 -0.00022 0.00227 0.00126 0.00994 184 4XX 0.00000 0.00000 -0.00006 -0.00015 -0.00029 185 4YY 0.00000 -0.00013 0.00250 0.00198 0.00176 186 4ZZ 0.00000 0.00000 -0.00009 -0.00002 -0.00018 187 4XY 0.00000 -0.00006 0.00079 -0.00002 0.00048 188 4XZ 0.00000 -0.00001 0.00012 -0.00001 0.00012 189 4YZ 0.00000 -0.00005 0.00070 0.00049 0.00060 111 112 113 114 115 111 2PZ 0.42971 112 3S 0.00000 0.24011 113 3PX 0.00000 0.00000 0.06032 114 3PY 0.00000 0.00000 0.00000 0.02914 115 3PZ 0.08296 0.00000 0.00000 0.00000 0.06328 116 4XX 0.00000 0.00089 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00824 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00276 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00007 0.00020 0.00001 0.00011 123 2S -0.00018 -0.00071 -0.00240 -0.00020 -0.00156 124 2PX -0.00037 -0.00274 -0.00054 -0.00213 -0.00186 125 2PY -0.00010 -0.00123 -0.00080 -0.00001 -0.00062 126 2PZ -0.00004 -0.00007 -0.00217 -0.00100 -0.00004 127 3S -0.00176 0.00153 -0.00654 0.00090 -0.00231 128 3PX -0.00186 -0.00475 0.00006 -0.00245 -0.00242 129 3PY 0.00009 -0.00240 0.00019 -0.00035 -0.00042 130 3PZ 0.00002 0.00295 -0.00302 -0.00065 -0.00001 131 4XX 0.00003 -0.00003 -0.00003 -0.00016 0.00040 132 4YY -0.00001 -0.00007 -0.00016 0.00002 -0.00011 133 4ZZ 0.00002 0.00008 0.00043 0.00008 -0.00004 134 4XY 0.00004 0.00007 0.00009 -0.00008 0.00005 135 4XZ 0.00003 -0.00003 0.00008 -0.00005 -0.00002 136 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00002 137 17 C 1S 0.00000 0.00007 0.00020 0.00001 0.00011 138 2S -0.00018 -0.00071 -0.00240 -0.00020 -0.00156 139 2PX -0.00037 -0.00273 -0.00054 -0.00213 -0.00185 140 2PY -0.00010 -0.00123 -0.00080 -0.00001 -0.00062 141 2PZ -0.00004 -0.00007 -0.00217 -0.00100 -0.00004 142 3S -0.00176 0.00153 -0.00654 0.00090 -0.00231 143 3PX -0.00186 -0.00475 0.00006 -0.00245 -0.00241 144 3PY 0.00009 -0.00240 0.00019 -0.00035 -0.00042 145 3PZ 0.00002 0.00295 -0.00302 -0.00065 -0.00001 146 4XX 0.00003 -0.00003 -0.00003 -0.00016 0.00040 147 4YY -0.00001 -0.00007 -0.00016 0.00003 -0.00011 148 4ZZ 0.00002 0.00008 0.00043 0.00008 -0.00004 149 4XY 0.00004 0.00007 0.00009 -0.00008 0.00005 150 4XZ 0.00003 -0.00003 0.00008 -0.00005 -0.00002 151 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00002 152 18 H 1S 0.09814 0.04420 0.00014 0.00000 0.04337 153 2S 0.05798 0.02767 0.00013 0.00000 0.02908 154 19 H 1S 0.00000 0.00012 0.00017 0.00016 0.00007 155 2S 0.00023 0.00113 0.00158 0.00097 0.00058 156 20 H 1S 0.00000 0.00012 0.00017 0.00016 0.00007 157 2S 0.00023 0.00113 0.00157 0.00097 0.00058 158 21 H 1S 0.01048 0.03990 0.04339 0.00000 0.00197 159 2S 0.00749 0.01835 0.03337 0.00000 0.00096 160 22 O 1S -0.00008 0.00102 0.00012 -0.00015 0.00009 161 2S 0.00174 -0.01559 -0.00147 0.00074 -0.00096 162 2PX 0.00199 0.00190 -0.00010 0.00509 0.00243 163 2PY 0.00883 0.00984 0.00497 0.00112 0.00384 164 2PZ -0.00024 0.00081 0.00219 0.00453 0.00258 165 3S 0.00229 -0.05962 -0.00403 -0.00242 -0.00393 166 3PX 0.00133 0.00217 0.00069 0.00651 0.00386 167 3PY 0.01291 0.02270 0.00792 0.00003 0.00606 168 3PZ -0.00433 -0.00085 0.00347 0.00652 0.00790 169 4XX 0.00001 0.00026 -0.00037 -0.00012 -0.00012 170 4YY 0.00148 0.00288 0.00097 0.00036 0.00079 171 4ZZ -0.00005 0.00022 -0.00001 0.00006 -0.00016 172 4XY 0.00039 0.00029 0.00012 0.00005 0.00012 173 4XZ 0.00004 0.00002 0.00005 -0.00001 0.00006 174 4YZ 0.00006 0.00024 0.00011 0.00005 0.00024 175 23 O 1S -0.00008 0.00102 0.00012 -0.00015 0.00009 176 2S 0.00175 -0.01559 -0.00147 0.00074 -0.00096 177 2PX 0.00200 0.00190 -0.00010 0.00508 0.00244 178 2PY 0.00885 0.00984 0.00497 0.00111 0.00385 179 2PZ -0.00024 0.00082 0.00220 0.00453 0.00257 180 3S 0.00229 -0.05962 -0.00403 -0.00241 -0.00394 181 3PX 0.00134 0.00217 0.00069 0.00650 0.00387 182 3PY 0.01293 0.02269 0.00792 0.00002 0.00607 183 3PZ -0.00434 -0.00084 0.00348 0.00653 0.00787 184 4XX 0.00001 0.00026 -0.00037 -0.00011 -0.00012 185 4YY 0.00148 0.00288 0.00097 0.00036 0.00079 186 4ZZ -0.00005 0.00022 -0.00001 0.00006 -0.00016 187 4XY 0.00039 0.00029 0.00012 0.00005 0.00012 188 4XZ 0.00003 0.00002 0.00005 -0.00001 0.00006 189 4YZ 0.00006 0.00024 0.00011 0.00005 0.00024 116 117 118 119 120 116 4XX 0.00296 117 4YY -0.00033 0.00328 118 4ZZ -0.00051 -0.00044 0.00318 119 4XY 0.00000 0.00000 0.00000 0.00247 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00121 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00004 -0.00001 0.00001 0.00001 0.00000 124 2PX 0.00012 -0.00005 0.00005 0.00001 0.00005 125 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 126 2PZ 0.00007 -0.00003 0.00001 0.00002 0.00002 127 3S 0.00003 -0.00022 0.00019 0.00001 -0.00008 128 3PX 0.00037 -0.00045 0.00026 -0.00011 0.00001 129 3PY 0.00001 0.00006 -0.00009 -0.00005 0.00001 130 3PZ 0.00016 -0.00027 0.00013 -0.00003 0.00002 131 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00004 -0.00001 0.00001 0.00001 0.00000 139 2PX 0.00012 -0.00005 0.00005 0.00001 0.00005 140 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 141 2PZ 0.00007 -0.00003 0.00001 0.00002 0.00002 142 3S 0.00003 -0.00022 0.00019 0.00001 -0.00008 143 3PX 0.00037 -0.00045 0.00026 -0.00011 0.00001 144 3PY 0.00001 0.00006 -0.00009 -0.00005 0.00001 145 3PZ 0.00016 -0.00027 0.00013 -0.00003 0.00002 146 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00001 0.00000 0.00000 0.00001 0.00001 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00144 -0.00143 0.00892 0.00000 0.00030 153 2S -0.00511 -0.00293 0.00919 0.00000 0.00002 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00001 -0.00002 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00001 -0.00002 0.00000 0.00000 158 21 H 1S 0.00767 -0.00136 -0.00150 0.00000 0.00161 159 2S 0.00815 -0.00235 -0.00497 0.00000 0.00033 160 22 O 1S 0.00001 -0.00006 0.00001 -0.00004 -0.00001 161 2S -0.00023 0.00173 -0.00019 0.00096 0.00020 162 2PX -0.00007 0.00142 0.00019 -0.00010 0.00002 163 2PY 0.00018 -0.00034 -0.00002 0.00231 0.00089 164 2PZ 0.00035 0.00122 0.00007 0.00125 -0.00001 165 3S -0.00136 0.00569 -0.00143 0.00082 0.00011 166 3PX -0.00115 0.00193 0.00105 0.00032 -0.00004 167 3PY 0.00060 -0.00060 -0.00003 0.00107 0.00063 168 3PZ 0.00138 0.00188 -0.00113 0.00089 0.00015 169 4XX 0.00003 -0.00011 -0.00002 0.00000 0.00000 170 4YY 0.00002 -0.00004 0.00000 0.00015 0.00014 171 4ZZ -0.00003 -0.00006 0.00003 -0.00004 0.00000 172 4XY -0.00001 0.00010 0.00000 -0.00001 0.00000 173 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00008 0.00000 0.00010 0.00000 175 23 O 1S 0.00001 -0.00006 0.00001 -0.00004 -0.00001 176 2S -0.00023 0.00172 -0.00019 0.00096 0.00020 177 2PX -0.00007 0.00142 0.00019 -0.00010 0.00002 178 2PY 0.00018 -0.00035 -0.00002 0.00230 0.00089 179 2PZ 0.00035 0.00122 0.00007 0.00125 -0.00001 180 3S -0.00136 0.00569 -0.00143 0.00082 0.00011 181 3PX -0.00115 0.00193 0.00105 0.00032 -0.00004 182 3PY 0.00060 -0.00061 -0.00002 0.00107 0.00063 183 3PZ 0.00139 0.00188 -0.00114 0.00089 0.00015 184 4XX 0.00003 -0.00011 -0.00002 0.00000 0.00000 185 4YY 0.00002 -0.00004 0.00000 0.00015 0.00014 186 4ZZ -0.00003 -0.00006 0.00003 -0.00004 0.00000 187 4XY -0.00001 0.00010 0.00000 -0.00001 0.00000 188 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00008 0.00000 0.00010 0.00000 121 122 123 124 125 121 4YZ 0.00240 122 16 C 1S 0.00000 2.05292 123 2S 0.00000 -0.01378 0.33277 124 2PX 0.00002 0.00000 0.00000 0.34117 125 2PY 0.00000 0.00000 0.00000 0.00000 0.42498 126 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 -0.03308 0.22570 0.00000 0.00000 128 3PX 0.00001 0.00000 0.00000 0.08947 0.00000 129 3PY -0.00004 0.00000 0.00000 0.00000 0.06492 130 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00001 -0.00100 -0.00784 0.00000 0.00000 132 4YY 0.00000 -0.00140 0.00045 0.00000 0.00000 133 4ZZ 0.00000 -0.00111 -0.00520 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 C 1S 0.00000 0.00000 -0.00062 0.00000 -0.00277 138 2S 0.00000 -0.00062 0.01362 0.00000 0.04240 139 2PX 0.00002 0.00000 0.00000 0.01277 0.00000 140 2PY 0.00000 -0.00277 0.04240 0.00000 0.09860 141 2PZ -0.00001 0.00000 0.00000 0.00000 0.00001 142 3S 0.00001 0.00035 0.00827 0.00000 0.03481 143 3PX 0.00001 0.00000 0.00000 0.01836 0.00000 144 3PY -0.00004 -0.00002 0.01016 0.00000 0.01763 145 3PZ -0.00002 0.00000 0.00000 0.00000 0.00001 146 4XX 0.00001 0.00000 -0.00061 0.00000 -0.00170 147 4YY 0.00000 -0.00026 0.00344 0.00000 0.00304 148 4ZZ 0.00000 0.00000 -0.00059 0.00000 -0.00119 149 4XY 0.00000 0.00000 0.00000 0.00182 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00002 0.00018 0.00001 154 19 H 1S 0.00000 -0.00238 0.03801 0.00906 0.04458 155 2S 0.00000 -0.00168 0.02001 0.00311 0.02483 156 20 H 1S 0.00000 0.00000 -0.00015 -0.00001 -0.00040 157 2S 0.00000 0.00020 -0.00317 -0.00025 -0.00563 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00016 0.00074 0.00003 160 22 O 1S -0.00003 0.00000 0.00000 0.00000 0.00000 161 2S 0.00081 0.00000 -0.00002 -0.00004 -0.00006 162 2PX 0.00123 0.00000 -0.00003 0.00006 -0.00013 163 2PY 0.00187 0.00000 -0.00014 -0.00010 -0.00028 164 2PZ -0.00005 0.00000 0.00000 -0.00004 -0.00010 165 3S 0.00066 -0.00001 -0.00001 -0.00113 0.00107 166 3PX 0.00087 0.00003 -0.00068 0.00058 -0.00143 167 3PY 0.00086 0.00010 -0.00301 -0.00164 -0.00331 168 3PZ 0.00075 0.00000 -0.00001 -0.00089 -0.00142 169 4XX -0.00004 0.00000 0.00000 -0.00001 -0.00004 170 4YY 0.00014 0.00000 -0.00003 -0.00002 -0.00005 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 172 4XY 0.00007 0.00000 0.00002 0.00002 0.00010 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 174 4YZ 0.00000 0.00000 0.00001 0.00001 0.00004 175 23 O 1S -0.00003 0.00000 -0.00005 -0.00046 -0.00005 176 2S 0.00081 -0.00002 0.00089 0.00862 0.00146 177 2PX 0.00123 -0.00023 0.01233 0.02102 0.00675 178 2PY 0.00187 -0.00004 0.00223 0.00646 -0.00060 179 2PZ -0.00005 -0.00008 0.00346 0.01579 0.00228 180 3S 0.00066 0.00067 -0.00641 0.01284 -0.00336 181 3PX 0.00088 -0.00227 0.02482 0.01629 0.00822 182 3PY 0.00086 -0.00073 0.00671 0.01008 -0.00376 183 3PZ 0.00074 -0.00075 0.00585 0.01636 0.00301 184 4XX -0.00004 -0.00010 0.00141 -0.00072 0.00104 185 4YY 0.00014 -0.00001 0.00014 0.00063 0.00000 186 4ZZ 0.00000 0.00000 -0.00004 0.00013 0.00034 187 4XY 0.00007 -0.00008 0.00092 0.00112 0.00017 188 4XZ 0.00000 -0.00012 0.00115 0.00076 0.00033 189 4YZ 0.00000 -0.00003 0.00029 0.00099 0.00011 126 127 128 129 130 126 2PZ 0.38257 127 3S 0.00000 0.31733 128 3PX 0.00000 0.00000 0.09926 129 3PY 0.00000 0.00000 0.00000 0.05250 130 3PZ 0.10082 0.00000 0.00000 0.00000 0.10078 131 4XX 0.00000 -0.00580 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00065 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00362 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 C 1S 0.00000 0.00035 0.00000 -0.00001 0.00000 138 2S 0.00000 0.00826 0.00000 0.01014 0.00000 139 2PX 0.00000 0.00000 0.01836 0.00000 0.00000 140 2PY -0.00001 0.03482 0.00000 0.01763 -0.00001 141 2PZ 0.01317 -0.00001 0.00000 0.00000 0.02089 142 3S 0.00001 -0.02541 0.00000 -0.00582 0.00001 143 3PX 0.00000 0.00000 0.02338 0.00000 0.00000 144 3PY 0.00000 -0.00580 0.00000 0.00146 0.00000 145 3PZ 0.02089 -0.00001 0.00000 0.00000 0.03144 146 4XX 0.00000 -0.00116 0.00000 -0.00171 0.00000 147 4YY 0.00000 0.00356 0.00000 0.00131 0.00000 148 4ZZ 0.00000 -0.00183 0.00000 -0.00069 0.00000 149 4XY 0.00000 0.00000 0.00097 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00223 0.00000 0.00000 0.00000 0.00110 152 18 H 1S 0.00000 0.00020 0.00014 -0.00008 0.00020 153 2S 0.00017 0.00139 0.00097 -0.00027 0.00093 154 19 H 1S 0.04674 0.05124 0.00404 0.01224 0.02207 155 2S 0.02931 0.02964 -0.00037 0.00788 0.02380 156 20 H 1S 0.00000 -0.00373 -0.00007 -0.00411 0.00000 157 2S -0.00045 -0.01292 -0.00012 -0.00999 -0.00028 158 21 H 1S 0.00000 0.00008 0.00028 -0.00002 0.00003 159 2S -0.00002 -0.00009 0.00331 0.00025 -0.00055 160 22 O 1S 0.00000 -0.00013 0.00002 -0.00014 -0.00001 161 2S -0.00001 0.00201 -0.00029 0.00152 0.00038 162 2PX -0.00004 -0.00051 0.00031 -0.00035 -0.00009 163 2PY -0.00002 -0.00409 0.00074 -0.00404 0.00076 164 2PZ 0.00001 0.00004 -0.00067 -0.00095 -0.00043 165 3S -0.00069 0.01258 -0.00203 0.01008 -0.00082 166 3PX -0.00081 -0.00224 -0.00029 -0.00051 -0.00095 167 3PY -0.00028 -0.01632 0.00152 -0.01024 0.00234 168 3PZ -0.00040 0.00063 -0.00269 -0.00332 -0.00323 169 4XX 0.00002 0.00000 -0.00005 -0.00022 0.00015 170 4YY 0.00002 -0.00057 0.00000 -0.00053 0.00016 171 4ZZ 0.00000 -0.00011 0.00008 -0.00014 -0.00003 172 4XY 0.00000 -0.00001 0.00003 0.00006 0.00000 173 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 174 4YZ 0.00000 0.00001 0.00001 0.00002 0.00000 175 23 O 1S -0.00020 0.00139 0.00022 -0.00029 0.00040 176 2S 0.00381 -0.02084 -0.00404 0.00311 -0.00486 177 2PX 0.01644 0.00471 0.00139 0.00125 0.00396 178 2PY 0.00248 0.00326 -0.00022 0.00483 0.00030 179 2PZ 0.00093 0.00458 0.00770 0.00089 -0.00148 180 3S 0.00506 -0.06870 -0.00668 0.00313 -0.01217 181 3PX 0.01787 0.00389 -0.00058 0.00099 0.00298 182 3PY 0.00433 0.00897 -0.00057 0.01227 0.00081 183 3PZ -0.00307 0.01096 0.00931 0.00179 -0.00778 184 4XX 0.00144 0.00214 -0.00106 0.00054 0.00115 185 4YY 0.00029 0.00077 -0.00001 -0.00025 0.00026 186 4ZZ -0.00024 0.00050 0.00104 0.00009 -0.00044 187 4XY 0.00096 0.00024 0.00002 0.00018 0.00008 188 4XZ -0.00008 0.00034 0.00002 0.00002 0.00014 189 4YZ 0.00001 0.00011 0.00019 0.00008 0.00001 131 132 133 134 135 131 4XX 0.00279 132 4YY -0.00032 0.00119 133 4ZZ -0.00014 -0.00005 0.00147 134 4XY 0.00000 0.00000 0.00000 0.00154 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 -0.00026 0.00000 0.00000 0.00000 138 2S -0.00061 0.00344 -0.00059 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00182 0.00000 140 2PY -0.00170 0.00304 -0.00119 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00116 0.00356 -0.00184 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00097 0.00000 144 3PY -0.00171 0.00131 -0.00069 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00004 -0.00003 0.00000 0.00000 0.00000 147 4YY -0.00003 -0.00002 -0.00004 0.00000 0.00000 148 4ZZ 0.00000 -0.00004 0.00005 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 -0.00007 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00008 0.00000 -0.00012 -0.00001 -0.00005 154 19 H 1S -0.00146 0.00012 0.00129 0.00087 0.00053 155 2S -0.00268 0.00014 0.00239 0.00017 0.00010 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00026 -0.00032 0.00024 0.00001 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00010 0.00001 0.00003 0.00000 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 165 3S -0.00008 0.00012 0.00002 0.00001 -0.00002 166 3PX -0.00004 0.00012 0.00007 0.00010 0.00000 167 3PY -0.00009 0.00034 0.00001 0.00016 -0.00003 168 3PZ 0.00005 0.00003 -0.00003 0.00003 0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00006 0.00000 0.00000 -0.00005 -0.00006 176 2S 0.00151 -0.00016 -0.00001 0.00098 0.00127 177 2PX -0.00065 -0.00043 0.00089 0.00071 0.00313 178 2PY 0.00110 0.00014 0.00010 0.00022 0.00094 179 2PZ 0.00373 -0.00025 -0.00025 0.00102 -0.00018 180 3S 0.00241 -0.00001 -0.00012 0.00120 0.00092 181 3PX -0.00156 -0.00129 0.00280 0.00014 0.00121 182 3PY 0.00168 -0.00053 0.00019 0.00072 0.00068 183 3PZ 0.00590 -0.00084 -0.00159 0.00063 0.00019 184 4XX -0.00006 -0.00001 0.00005 0.00003 0.00006 185 4YY 0.00011 -0.00004 0.00001 0.00002 0.00008 186 4ZZ -0.00001 0.00001 0.00000 -0.00001 -0.00001 187 4XY -0.00003 0.00001 0.00001 -0.00001 0.00014 188 4XZ 0.00004 -0.00002 -0.00001 0.00003 0.00003 189 4YZ 0.00015 0.00000 -0.00001 -0.00002 -0.00001 136 137 138 139 140 136 4YZ 0.00176 137 17 C 1S 0.00000 2.05293 138 2S 0.00000 -0.01378 0.33276 139 2PX 0.00000 0.00000 0.00000 0.34115 140 2PY 0.00000 0.00000 0.00000 0.00000 0.42503 141 2PZ 0.00223 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.03309 0.22573 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.08946 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.06494 145 3PZ 0.00110 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 -0.00100 -0.00784 0.00000 0.00000 147 4YY 0.00000 -0.00140 0.00046 0.00000 0.00000 148 4ZZ 0.00000 -0.00111 -0.00521 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00018 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00002 0.00018 0.00001 154 19 H 1S 0.00373 0.00000 -0.00015 -0.00001 -0.00040 155 2S 0.00067 0.00020 -0.00317 -0.00026 -0.00563 156 20 H 1S 0.00003 -0.00238 0.03800 0.00903 0.04465 157 2S 0.00019 -0.00168 0.02001 0.00309 0.02487 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 0.00016 0.00074 0.00003 160 22 O 1S 0.00000 0.00000 -0.00005 -0.00046 -0.00005 161 2S 0.00000 -0.00002 0.00089 0.00862 0.00146 162 2PX 0.00001 -0.00023 0.01232 0.02103 0.00673 163 2PY 0.00001 -0.00004 0.00222 0.00643 -0.00060 164 2PZ 0.00000 -0.00008 0.00346 0.01580 0.00228 165 3S 0.00001 0.00067 -0.00641 0.01284 -0.00336 166 3PX 0.00007 -0.00227 0.02482 0.01631 0.00819 167 3PY 0.00008 -0.00073 0.00669 0.01005 -0.00375 168 3PZ -0.00002 -0.00075 0.00586 0.01638 0.00300 169 4XX 0.00000 -0.00010 0.00141 -0.00071 0.00104 170 4YY 0.00000 -0.00001 0.00014 0.00063 0.00000 171 4ZZ 0.00000 0.00000 -0.00004 0.00013 0.00034 172 4XY 0.00000 -0.00008 0.00091 0.00112 0.00017 173 4XZ 0.00000 -0.00012 0.00115 0.00076 0.00033 174 4YZ 0.00000 -0.00003 0.00028 0.00099 0.00011 175 23 O 1S -0.00002 0.00000 0.00000 0.00000 0.00000 176 2S 0.00040 0.00000 -0.00002 -0.00004 -0.00006 177 2PX 0.00088 0.00000 -0.00003 0.00006 -0.00013 178 2PY 0.00011 0.00000 -0.00014 -0.00010 -0.00028 179 2PZ -0.00003 0.00000 0.00000 -0.00004 -0.00009 180 3S 0.00062 -0.00001 -0.00001 -0.00113 0.00107 181 3PX 0.00055 0.00003 -0.00068 0.00058 -0.00143 182 3PY 0.00036 0.00010 -0.00301 -0.00164 -0.00332 183 3PZ 0.00005 0.00000 0.00000 -0.00089 -0.00141 184 4XX -0.00001 0.00000 0.00000 -0.00001 -0.00004 185 4YY 0.00001 0.00000 -0.00003 -0.00002 -0.00005 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 187 4XY -0.00002 0.00000 0.00002 0.00002 0.00010 188 4XZ -0.00001 0.00000 0.00000 0.00000 0.00001 189 4YZ 0.00000 0.00000 0.00001 0.00001 0.00004 141 142 143 144 145 141 2PZ 0.38252 142 3S 0.00000 0.31742 143 3PX 0.00000 0.00000 0.09924 144 3PY 0.00000 0.00000 0.00000 0.05251 145 3PZ 0.10081 0.00000 0.00000 0.00000 0.10075 146 4XX 0.00000 -0.00580 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00066 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00363 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00020 0.00014 -0.00008 0.00020 153 2S 0.00017 0.00138 0.00098 -0.00027 0.00093 154 19 H 1S 0.00000 -0.00373 -0.00007 -0.00411 0.00000 155 2S -0.00045 -0.01293 -0.00012 -0.00998 -0.00028 156 20 H 1S 0.04670 0.05123 0.00403 0.01227 0.02206 157 2S 0.02929 0.02964 -0.00037 0.00790 0.02379 158 21 H 1S 0.00000 0.00008 0.00028 -0.00002 0.00003 159 2S -0.00002 -0.00009 0.00331 0.00026 -0.00055 160 22 O 1S -0.00020 0.00139 0.00022 -0.00029 0.00040 161 2S 0.00381 -0.02084 -0.00404 0.00311 -0.00486 162 2PX 0.01645 0.00471 0.00139 0.00125 0.00397 163 2PY 0.00247 0.00325 -0.00022 0.00484 0.00029 164 2PZ 0.00094 0.00458 0.00771 0.00089 -0.00148 165 3S 0.00506 -0.06870 -0.00668 0.00313 -0.01217 166 3PX 0.01789 0.00390 -0.00057 0.00098 0.00299 167 3PY 0.00432 0.00894 -0.00057 0.01228 0.00080 168 3PZ -0.00307 0.01096 0.00932 0.00178 -0.00777 169 4XX 0.00145 0.00214 -0.00106 0.00054 0.00115 170 4YY 0.00029 0.00076 -0.00001 -0.00025 0.00026 171 4ZZ -0.00024 0.00050 0.00104 0.00009 -0.00044 172 4XY 0.00096 0.00024 0.00002 0.00018 0.00008 173 4XZ -0.00008 0.00034 0.00002 0.00002 0.00014 174 4YZ 0.00001 0.00011 0.00019 0.00008 0.00001 175 23 O 1S 0.00000 -0.00013 0.00002 -0.00014 -0.00001 176 2S -0.00001 0.00201 -0.00029 0.00153 0.00038 177 2PX -0.00004 -0.00050 0.00031 -0.00035 -0.00009 178 2PY -0.00002 -0.00409 0.00074 -0.00405 0.00076 179 2PZ 0.00001 0.00004 -0.00067 -0.00095 -0.00044 180 3S -0.00069 0.01258 -0.00203 0.01009 -0.00082 181 3PX -0.00081 -0.00224 -0.00030 -0.00051 -0.00095 182 3PY -0.00028 -0.01633 0.00151 -0.01026 0.00234 183 3PZ -0.00040 0.00063 -0.00269 -0.00331 -0.00324 184 4XX 0.00002 0.00000 -0.00005 -0.00022 0.00015 185 4YY 0.00002 -0.00058 0.00000 -0.00053 0.00016 186 4ZZ 0.00000 -0.00011 0.00008 -0.00014 -0.00003 187 4XY 0.00000 -0.00001 0.00003 0.00006 0.00000 188 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 189 4YZ 0.00000 0.00001 0.00001 0.00002 0.00000 146 147 148 149 150 146 4XX 0.00279 147 4YY -0.00032 0.00119 148 4ZZ -0.00014 -0.00005 0.00147 149 4XY 0.00000 0.00000 0.00000 0.00154 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00008 0.00000 -0.00012 -0.00001 -0.00005 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00026 -0.00032 0.00024 0.00001 0.00001 156 20 H 1S -0.00146 0.00013 0.00129 0.00086 0.00052 157 2S -0.00269 0.00014 0.00239 0.00017 0.00010 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00010 0.00001 0.00003 0.00000 0.00001 160 22 O 1S -0.00006 0.00000 0.00000 -0.00005 -0.00006 161 2S 0.00152 -0.00016 -0.00001 0.00097 0.00127 162 2PX -0.00065 -0.00043 0.00089 0.00071 0.00313 163 2PY 0.00109 0.00014 0.00010 0.00023 0.00094 164 2PZ 0.00374 -0.00025 -0.00025 0.00101 -0.00018 165 3S 0.00241 -0.00001 -0.00012 0.00120 0.00092 166 3PX -0.00156 -0.00129 0.00280 0.00014 0.00122 167 3PY 0.00167 -0.00053 0.00019 0.00072 0.00067 168 3PZ 0.00591 -0.00084 -0.00159 0.00062 0.00019 169 4XX -0.00006 -0.00001 0.00005 0.00003 0.00007 170 4YY 0.00011 -0.00004 0.00001 0.00002 0.00008 171 4ZZ -0.00001 0.00001 0.00000 -0.00001 -0.00001 172 4XY -0.00003 0.00001 0.00001 -0.00001 0.00014 173 4XZ 0.00004 -0.00002 -0.00001 0.00003 0.00003 174 4YZ 0.00015 0.00000 -0.00001 -0.00002 -0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 180 3S -0.00008 0.00012 0.00002 0.00001 -0.00002 181 3PX -0.00004 0.00012 0.00007 0.00010 0.00000 182 3PY -0.00009 0.00035 0.00001 0.00016 -0.00003 183 3PZ 0.00005 0.00003 -0.00003 0.00003 0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 4YZ 0.00176 152 18 H 1S 0.00000 0.22308 153 2S 0.00000 0.11456 0.17390 154 19 H 1S 0.00003 0.00000 -0.00001 0.21633 155 2S 0.00019 -0.00001 -0.00033 0.10364 0.13905 156 20 H 1S 0.00373 0.00000 -0.00001 0.00000 -0.00015 157 2S 0.00067 -0.00001 -0.00033 -0.00015 -0.00131 158 21 H 1S 0.00000 -0.00058 -0.01033 0.00000 0.00000 159 2S -0.00001 -0.01052 -0.03825 0.00000 0.00007 160 22 O 1S -0.00002 0.00000 0.00004 0.00000 0.00000 161 2S 0.00040 -0.00004 -0.00057 0.00000 0.00002 162 2PX 0.00088 0.00002 0.00078 0.00000 0.00007 163 2PY 0.00011 -0.00003 -0.00109 0.00000 0.00013 164 2PZ -0.00003 -0.00024 -0.00658 0.00000 0.00000 165 3S 0.00061 -0.00168 -0.00387 0.00001 0.00004 166 3PX 0.00055 0.00059 0.00383 0.00002 0.00060 167 3PY 0.00037 -0.00057 -0.00370 0.00003 0.00116 168 3PZ 0.00005 -0.00580 -0.02607 0.00000 -0.00002 169 4XX -0.00001 -0.00001 -0.00022 0.00000 0.00000 170 4YY 0.00001 0.00000 -0.00021 0.00000 0.00002 171 4ZZ 0.00000 0.00008 0.00070 0.00000 -0.00001 172 4XY -0.00002 0.00000 0.00002 0.00000 0.00000 173 4XZ -0.00001 0.00002 0.00005 0.00000 0.00000 174 4YZ 0.00000 0.00002 -0.00013 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00004 0.00000 0.00015 176 2S 0.00000 -0.00004 -0.00057 -0.00006 -0.00219 177 2PX 0.00001 0.00002 0.00078 -0.00004 -0.00059 178 2PY 0.00001 -0.00003 -0.00108 -0.00001 -0.00015 179 2PZ 0.00000 -0.00024 -0.00659 -0.00014 -0.00327 180 3S 0.00001 -0.00168 -0.00387 -0.00289 -0.01224 181 3PX 0.00007 0.00059 0.00383 -0.00009 0.00107 182 3PY 0.00008 -0.00057 -0.00368 -0.00014 -0.00039 183 3PZ -0.00002 -0.00580 -0.02609 -0.00282 -0.01203 184 4XX 0.00000 -0.00001 -0.00022 0.00004 0.00008 185 4YY 0.00000 0.00000 -0.00021 0.00000 0.00015 186 4ZZ 0.00000 0.00008 0.00070 0.00006 0.00042 187 4XY 0.00000 0.00000 0.00002 0.00001 0.00003 188 4XZ 0.00000 0.00002 0.00005 0.00007 0.00010 189 4YZ 0.00000 0.00002 -0.00013 0.00001 0.00004 156 157 158 159 160 156 20 H 1S 0.21633 157 2S 0.10364 0.13908 158 21 H 1S 0.00000 0.00000 0.22324 159 2S 0.00000 0.00007 0.11443 0.16800 160 22 O 1S 0.00000 0.00015 0.00000 0.00005 2.07617 161 2S -0.00006 -0.00219 -0.00005 -0.00099 -0.04172 162 2PX -0.00004 -0.00058 -0.00021 -0.00515 0.00000 163 2PY -0.00001 -0.00015 -0.00004 -0.00128 0.00000 164 2PZ -0.00014 -0.00327 0.00002 0.00057 0.00000 165 3S -0.00289 -0.01223 -0.00172 -0.00258 -0.04186 166 3PX -0.00009 0.00108 -0.00480 -0.02013 0.00000 167 3PY -0.00014 -0.00039 -0.00061 -0.00399 0.00000 168 3PZ -0.00283 -0.01204 0.00046 0.00266 0.00000 169 4XX 0.00004 0.00008 0.00010 0.00073 -0.00052 170 4YY 0.00000 0.00015 0.00000 -0.00033 -0.00042 171 4ZZ 0.00006 0.00042 -0.00001 -0.00020 -0.00044 172 4XY 0.00001 0.00003 0.00003 -0.00008 0.00000 173 4XZ 0.00007 0.00010 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00004 0.00000 0.00001 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00005 0.00000 176 2S 0.00000 0.00002 -0.00005 -0.00099 0.00000 177 2PX 0.00000 0.00007 -0.00021 -0.00515 0.00000 178 2PY 0.00000 0.00013 -0.00004 -0.00128 0.00000 179 2PZ 0.00000 0.00000 0.00002 0.00057 0.00000 180 3S 0.00001 0.00005 -0.00172 -0.00258 -0.00001 181 3PX 0.00002 0.00060 -0.00480 -0.02013 0.00000 182 3PY 0.00003 0.00116 -0.00061 -0.00400 0.00002 183 3PZ 0.00000 -0.00002 0.00046 0.00267 0.00000 184 4XX 0.00000 0.00000 0.00010 0.00073 0.00000 185 4YY 0.00000 0.00002 0.00000 -0.00033 0.00000 186 4ZZ 0.00000 -0.00001 -0.00001 -0.00020 0.00000 187 4XY 0.00000 0.00000 0.00003 -0.00008 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 161 162 163 164 165 161 2S 0.50326 162 2PX 0.00000 0.62837 163 2PY 0.00000 0.00000 0.65646 164 2PZ 0.00000 0.00000 0.00000 0.73535 165 3S 0.45925 0.00000 0.00000 0.00000 0.77285 166 3PX 0.00000 0.19522 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21211 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.24571 0.00000 169 4XX -0.00122 0.00000 0.00000 0.00000 -0.00257 170 4YY -0.00451 0.00000 0.00000 0.00000 -0.01264 171 4ZZ -0.00397 0.00000 0.00000 0.00000 -0.00592 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00033 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00007 0.00000 -0.00094 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00033 0.00000 -0.00094 0.00000 0.00578 181 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 182 3PY -0.00053 0.00000 -0.00573 0.00000 -0.00440 183 3PZ 0.00000 0.00000 0.00000 0.00008 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 185 4YY 0.00000 0.00000 0.00001 0.00000 -0.00025 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.25208 167 3PY 0.00000 0.27430 168 3PZ 0.00000 0.00000 0.33512 169 4XX 0.00000 0.00000 0.00000 0.00095 170 4YY 0.00000 0.00000 0.00000 -0.00008 0.00288 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00005 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00053 0.00000 0.00000 0.00000 177 2PX -0.00006 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00573 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00008 0.00000 0.00000 180 3S 0.00000 -0.00440 0.00000 -0.00001 -0.00025 181 3PX -0.00040 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02410 0.00000 -0.00008 0.00004 183 3PZ 0.00000 0.00000 0.00110 0.00000 0.00000 184 4XX 0.00000 -0.00008 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00004 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 187 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00071 172 4XY 0.00000 0.00152 173 4XZ 0.00000 0.00000 0.00049 174 4YZ 0.00000 0.00000 0.00000 0.00141 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07617 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04172 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04186 181 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 182 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00052 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00044 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50326 177 2PX 0.00000 0.62836 178 2PY 0.00000 0.00000 0.65655 179 2PZ 0.00000 0.00000 0.00000 0.73528 180 3S 0.45924 0.00000 0.00000 0.00000 0.77283 181 3PX 0.00000 0.19521 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21215 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24567 0.00000 184 4XX -0.00122 0.00000 0.00000 0.00000 -0.00257 185 4YY -0.00451 0.00000 0.00000 0.00000 -0.01265 186 4ZZ -0.00397 0.00000 0.00000 0.00000 -0.00592 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.25206 182 3PY 0.00000 0.27437 183 3PZ 0.00000 0.00000 0.33505 184 4XX 0.00000 0.00000 0.00000 0.00095 185 4YY 0.00000 0.00000 0.00000 -0.00008 0.00288 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00005 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00071 187 4XY 0.00000 0.00152 188 4XZ 0.00000 0.00000 0.00048 189 4YZ 0.00000 0.00000 0.00000 0.00141 Gross orbital populations: 1 1 1 C 1S 1.99276 2 2S 0.70020 3 2PX 0.62542 4 2PY 0.72147 5 2PZ 0.68654 6 3S 0.59462 7 3PX 0.30062 8 3PY 0.25810 9 3PZ 0.26725 10 4XX -0.01311 11 4YY 0.01112 12 4ZZ -0.00681 13 4XY 0.00435 14 4XZ 0.00835 15 4YZ 0.00663 16 2 H 1S 0.53323 17 2S 0.33864 18 3 C 1S 1.99202 19 2S 0.70498 20 2PX 0.62052 21 2PY 0.74794 22 2PZ 0.71276 23 3S 0.50200 24 3PX 0.40157 25 3PY 0.19984 26 3PZ 0.21553 27 4XX -0.01877 28 4YY 0.00145 29 4ZZ 0.00195 30 4XY 0.00681 31 4XZ 0.00540 32 4YZ 0.01181 33 4 H 1S 0.53330 34 2S 0.34518 35 5 C 1S 1.99202 36 2S 0.70498 37 2PX 0.62052 38 2PY 0.74795 39 2PZ 0.71276 40 3S 0.50201 41 3PX 0.40153 42 3PY 0.19985 43 3PZ 0.21555 44 4XX -0.01877 45 4YY 0.00145 46 4ZZ 0.00194 47 4XY 0.00682 48 4XZ 0.00540 49 4YZ 0.01181 50 6 H 1S 0.53330 51 2S 0.34519 52 7 C 1S 1.99276 53 2S 0.70021 54 2PX 0.62546 55 2PY 0.72145 56 2PZ 0.68653 57 3S 0.59457 58 3PX 0.30062 59 3PY 0.25806 60 3PZ 0.26731 61 4XX -0.01312 62 4YY 0.01112 63 4ZZ -0.00681 64 4XY 0.00435 65 4XZ 0.00835 66 4YZ 0.00663 67 8 H 1S 0.53324 68 2S 0.33864 69 9 C 1S 1.99221 70 2S 0.68115 71 2PX 0.70430 72 2PY 0.68831 73 2PZ 0.70884 74 3S 0.58526 75 3PX 0.30524 76 3PY 0.26735 77 3PZ 0.31050 78 4XX 0.00285 79 4YY -0.00231 80 4ZZ 0.00533 81 4XY 0.00729 82 4XZ 0.00598 83 4YZ 0.00733 84 10 C 1S 1.99221 85 2S 0.68115 86 2PX 0.70429 87 2PY 0.68831 88 2PZ 0.70886 89 3S 0.58526 90 3PX 0.30527 91 3PY 0.26731 92 3PZ 0.31052 93 4XX 0.00285 94 4YY -0.00231 95 4ZZ 0.00533 96 4XY 0.00729 97 4XZ 0.00599 98 4YZ 0.00733 99 11 H 1S 0.53124 100 2S 0.34274 101 12 H 1S 0.52576 102 2S 0.32935 103 13 H 1S 0.53124 104 2S 0.34272 105 14 H 1S 0.52576 106 2S 0.32935 107 15 C 1S 1.99201 108 2S 0.71441 109 2PX 0.70979 110 2PY 0.51692 111 2PZ 0.73153 112 3S 0.46943 113 3PX 0.23152 114 3PY 0.10868 115 3PZ 0.24870 116 4XX 0.01212 117 4YY 0.00097 118 4ZZ 0.01387 119 4XY 0.01753 120 4XZ 0.00775 121 4YZ 0.01664 122 16 C 1S 1.99235 123 2S 0.70388 124 2PX 0.59066 125 2PY 0.75210 126 2PZ 0.65207 127 3S 0.49973 128 3PX 0.22997 129 3PY 0.17292 130 3PZ 0.28460 131 4XX -0.00429 132 4YY 0.00768 133 4ZZ -0.00638 134 4XY 0.01189 135 4XZ 0.01191 136 4YZ 0.01306 137 17 C 1S 1.99235 138 2S 0.70387 139 2PX 0.59061 140 2PY 0.75218 141 2PZ 0.65201 142 3S 0.49977 143 3PX 0.22994 144 3PY 0.17300 145 3PZ 0.28458 146 4XX -0.00429 147 4YY 0.00769 148 4ZZ -0.00639 149 4XY 0.01188 150 4XZ 0.01191 151 4YZ 0.01306 152 18 H 1S 0.53879 153 2S 0.31009 154 19 H 1S 0.53160 155 2S 0.30282 156 20 H 1S 0.53159 157 2S 0.30282 158 21 H 1S 0.53920 159 2S 0.31089 160 22 O 1S 1.99239 161 2S 0.89948 162 2PX 0.91391 163 2PY 0.95077 164 2PZ 1.03260 165 3S 1.02315 166 3PX 0.50564 167 3PY 0.56732 168 3PZ 0.59996 169 4XX 0.00218 170 4YY -0.00148 171 4ZZ -0.00787 172 4XY 0.00778 173 4XZ 0.00380 174 4YZ 0.00596 175 23 O 1S 1.99239 176 2S 0.89948 177 2PX 0.91390 178 2PY 0.95088 179 2PZ 1.03251 180 3S 1.02312 181 3PX 0.50561 182 3PY 0.56741 183 3PZ 0.59987 184 4XX 0.00218 185 4YY -0.00150 186 4ZZ -0.00786 187 4XY 0.00778 188 4XZ 0.00380 189 4YZ 0.00596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034227 0.361978 0.527957 -0.050513 -0.040470 0.005936 2 H 0.361978 0.607351 -0.036892 -0.007364 0.006847 -0.000140 3 C 0.527957 -0.036892 4.882702 0.368952 0.551362 -0.050673 4 H -0.050513 -0.007364 0.368952 0.612694 -0.050664 -0.007235 5 C -0.040470 0.006847 0.551362 -0.050664 4.882567 0.368950 6 H 0.005936 -0.000140 -0.050673 -0.007235 0.368950 0.612712 7 C -0.023543 0.000279 -0.040498 0.005937 0.528023 -0.050519 8 H 0.000278 -0.000004 0.006848 -0.000140 -0.036897 -0.007364 9 C 0.365881 -0.051162 -0.024931 0.005176 -0.029308 -0.000131 10 C -0.038509 0.005493 -0.029298 -0.000131 -0.024945 0.005176 11 H -0.039172 -0.001361 0.004050 -0.000175 0.000771 0.000015 12 H 0.002070 -0.000119 0.002369 0.000005 -0.006299 -0.000024 13 H 0.002021 -0.000179 0.000770 0.000015 0.004051 -0.000175 14 H -0.033010 -0.000901 -0.006288 -0.000024 0.002364 0.000006 15 C 0.000365 -0.000118 -0.000106 -0.000234 -0.000110 -0.000235 16 C -0.012661 0.001640 -0.036096 0.000523 -0.021663 0.000659 17 C 0.159163 -0.014506 -0.021735 0.000656 -0.036056 0.000524 18 H 0.001403 -0.000006 -0.000767 0.001126 -0.000759 0.001129 19 H 0.002270 -0.000062 0.001386 0.000013 0.000168 -0.000176 20 H -0.034862 -0.000548 0.000173 -0.000176 0.001386 0.000013 21 H -0.000134 0.000001 0.000462 -0.000005 0.000462 -0.000005 22 O -0.032994 0.001670 0.003098 0.000096 0.002952 -0.000046 23 O -0.000167 -0.000020 0.002958 -0.000045 0.003090 0.000093 7 8 9 10 11 12 1 C -0.023543 0.000278 0.365881 -0.038509 -0.039172 0.002070 2 H 0.000279 -0.000004 -0.051162 0.005493 -0.001361 -0.000119 3 C -0.040498 0.006848 -0.024931 -0.029298 0.004050 0.002369 4 H 0.005937 -0.000140 0.005176 -0.000131 -0.000175 0.000005 5 C 0.528023 -0.036897 -0.029308 -0.024945 0.000771 -0.006299 6 H -0.050519 -0.007364 -0.000131 0.005176 0.000015 -0.000024 7 C 5.034121 0.361984 -0.038512 0.365929 0.002018 -0.033045 8 H 0.361984 0.607339 0.005494 -0.051165 -0.000179 -0.000893 9 C -0.038512 0.005494 5.086148 0.334341 0.359003 -0.035453 10 C 0.365929 -0.051165 0.334341 5.085998 -0.030676 0.363294 11 H 0.002018 -0.000179 0.359003 -0.030676 0.627291 0.004908 12 H -0.033045 -0.000893 -0.035453 0.363294 0.004908 0.608966 13 H -0.039137 -0.001371 -0.030673 0.359024 -0.012254 -0.042681 14 H 0.002074 -0.000119 0.363280 -0.035432 -0.042682 -0.011029 15 C 0.000365 -0.000118 -0.000034 -0.000034 -0.000011 0.000001 16 C 0.159075 -0.014489 -0.012994 -0.025122 0.000642 0.002909 17 C -0.012633 0.001636 -0.025173 -0.012975 -0.006430 0.000493 18 H 0.001402 -0.000006 -0.000039 -0.000039 -0.000003 0.000002 19 H -0.034814 -0.000543 0.000142 -0.002542 -0.000587 -0.000343 20 H 0.002268 -0.000062 -0.002555 0.000142 0.008635 0.000025 21 H -0.000134 0.000001 0.000005 0.000005 0.000000 0.000000 22 O -0.000166 -0.000020 0.000866 0.000257 0.000187 -0.000001 23 O -0.032974 0.001672 0.000257 0.000865 -0.000005 -0.000042 13 14 15 16 17 18 1 C 0.002021 -0.033010 0.000365 -0.012661 0.159163 0.001403 2 H -0.000179 -0.000901 -0.000118 0.001640 -0.014506 -0.000006 3 C 0.000770 -0.006288 -0.000106 -0.036096 -0.021735 -0.000767 4 H 0.000015 -0.000024 -0.000234 0.000523 0.000656 0.001126 5 C 0.004051 0.002364 -0.000110 -0.021663 -0.036056 -0.000759 6 H -0.000175 0.000006 -0.000235 0.000659 0.000524 0.001129 7 C -0.039137 0.002074 0.000365 0.159075 -0.012633 0.001402 8 H -0.001371 -0.000119 -0.000118 -0.014489 0.001636 -0.000006 9 C -0.030673 0.363280 -0.000034 -0.012994 -0.025173 -0.000039 10 C 0.359024 -0.035432 -0.000034 -0.025122 -0.012975 -0.000039 11 H -0.012254 -0.042682 -0.000011 0.000642 -0.006430 -0.000003 12 H -0.042681 -0.011029 0.000001 0.002909 0.000493 0.000002 13 H 0.627231 0.004902 -0.000011 -0.006422 0.000640 -0.000003 14 H 0.004902 0.608929 0.000001 0.000494 0.002912 0.000002 15 C -0.000011 0.000001 4.669252 -0.053334 -0.053344 0.361532 16 C -0.006422 0.000494 -0.053334 4.931980 0.471475 0.003751 17 C 0.000640 0.002912 -0.053344 0.471475 4.932051 0.003749 18 H -0.000003 0.000002 0.361532 0.003751 0.003749 0.626088 19 H 0.008618 0.000025 0.005553 0.367984 -0.040677 -0.000345 20 H -0.000585 -0.000344 0.005551 -0.040671 0.367977 -0.000345 21 H 0.000000 0.000000 0.355657 0.004157 0.004159 -0.059683 22 O -0.000005 -0.000042 0.250649 -0.036301 0.226587 -0.044657 23 O 0.000186 -0.000001 0.250631 0.226606 -0.036309 -0.044657 19 20 21 22 23 1 C 0.002270 -0.034862 -0.000134 -0.032994 -0.000167 2 H -0.000062 -0.000548 0.000001 0.001670 -0.000020 3 C 0.001386 0.000173 0.000462 0.003098 0.002958 4 H 0.000013 -0.000176 -0.000005 0.000096 -0.000045 5 C 0.000168 0.001386 0.000462 0.002952 0.003090 6 H -0.000176 0.000013 -0.000005 -0.000046 0.000093 7 C -0.034814 0.002268 -0.000134 -0.000166 -0.032974 8 H -0.000543 -0.000062 0.000001 -0.000020 0.001672 9 C 0.000142 -0.002555 0.000005 0.000866 0.000257 10 C -0.002542 0.000142 0.000005 0.000257 0.000865 11 H -0.000587 0.008635 0.000000 0.000187 -0.000005 12 H -0.000343 0.000025 0.000000 -0.000001 -0.000042 13 H 0.008618 -0.000585 0.000000 -0.000005 0.000186 14 H 0.000025 -0.000344 0.000000 -0.000042 -0.000001 15 C 0.005553 0.005551 0.355657 0.250649 0.250631 16 C 0.367984 -0.040671 0.004157 -0.036301 0.226606 17 C -0.040677 0.367977 0.004159 0.226587 -0.036309 18 H -0.000345 -0.000345 -0.059683 -0.044657 -0.044657 19 H 0.562661 -0.001619 0.000066 0.002058 -0.034814 20 H -0.001619 0.562696 0.000066 -0.034810 0.002058 21 H 0.000066 0.000066 0.620109 -0.037549 -0.037545 22 O 0.002058 -0.034810 -0.037549 8.234642 -0.040873 23 O -0.034814 0.002058 -0.037545 -0.040873 8.234589 Mulliken charges: 1 1 C -0.157515 2 H 0.128121 3 C -0.105804 4 H 0.121513 5 C -0.105822 6 H 0.121510 7 C -0.157501 8 H 0.128119 9 C -0.269630 10 C -0.269655 11 H 0.126016 12 H 0.144887 13 H 0.126037 14 H 0.144884 15 C 0.208132 16 C 0.087858 17 C 0.087815 18 H 0.151122 19 H 0.165578 20 H 0.165583 21 H 0.149904 22 O -0.495599 23 O -0.495555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029394 3 C 0.015709 5 C 0.015688 7 C -0.029382 9 C 0.001270 10 C 0.001268 15 C 0.509159 16 C 0.253436 17 C 0.253398 22 O -0.495599 23 O -0.495555 APT charges: 1 1 C -0.482225 2 H 0.466515 3 C -0.497402 4 H 0.489237 5 C -0.497352 6 H 0.489198 7 C -0.482055 8 H 0.466453 9 C -0.945821 10 C -0.946012 11 H 0.407696 12 H 0.558062 13 H 0.407921 14 H 0.558170 15 C -0.524159 16 C -0.353727 17 C -0.353784 18 H 0.304478 19 H 0.483218 20 H 0.483272 21 H 0.634332 22 O -0.333036 23 O -0.332980 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015710 3 C -0.008165 5 C -0.008153 7 C -0.015601 9 C 0.020045 10 C 0.019971 15 C 0.414652 16 C 0.129491 17 C 0.129488 22 O -0.333036 23 O -0.332980 Electronic spatial extent (au): = 1410.8770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4377 Y= 0.0001 Z= -0.6648 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6255 YY= -66.2825 ZZ= -62.7793 XY= 0.0018 XZ= -3.8727 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0631 YY= -1.7201 ZZ= 1.7831 XY= 0.0018 XZ= -3.8727 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3730 YYY= 0.0046 ZZZ= -3.1506 XYY= 4.3858 XXY= -0.0054 XXZ= 2.3014 XZZ= -9.8008 YZZ= -0.0029 YYZ= -2.9601 XYZ= 0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6960 YYYY= -455.1766 ZZZZ= -374.2001 XXXY= 0.0255 XXXZ= -9.5843 YYYX= -0.0013 YYYZ= -0.0009 ZZZX= -10.5895 ZZZY= 0.0107 XXYY= -266.3775 XXZZ= -239.5817 YYZZ= -133.2986 XXYZ= -0.0051 YYXZ= -2.6226 ZZXY= -0.0036 N-N= 6.586072942598D+02 E-N=-2.482283790952D+03 KE= 4.957892039167D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163907 29.027133 2 O -19.163894 29.027146 3 O -10.286456 15.889739 4 O -10.242682 15.882573 5 O -10.242146 15.893709 6 O -10.187136 15.884435 7 O -10.187118 15.886566 8 O -10.186831 15.885225 9 O -10.186666 15.891345 10 O -10.168971 15.876889 11 O -10.168463 15.886273 12 O -1.082298 2.281182 13 O -0.993385 2.765540 14 O -0.837187 1.387774 15 O -0.757767 1.701616 16 O -0.738126 1.479139 17 O -0.733938 1.508630 18 O -0.638594 1.878899 19 O -0.608258 1.658107 20 O -0.605049 1.474561 21 O -0.588935 1.404254 22 O -0.528066 1.220348 23 O -0.500992 1.094747 24 O -0.491870 1.131515 25 O -0.473673 1.379824 26 O -0.455837 1.073696 27 O -0.443109 1.579181 28 O -0.425379 1.499301 29 O -0.410444 1.463089 30 O -0.399146 1.225080 31 O -0.392706 1.412731 32 O -0.383716 1.619125 33 O -0.360423 1.477894 34 O -0.355801 1.406795 35 O -0.342283 2.176386 36 O -0.331819 1.831599 37 O -0.323119 1.599363 38 O -0.319419 1.390288 39 O -0.273353 1.543158 40 O -0.198838 1.477105 41 O -0.186876 1.722645 42 V 0.005930 1.530672 43 V 0.019092 1.559244 44 V 0.078061 0.905415 45 V 0.101096 1.301784 46 V 0.106979 1.765931 47 V 0.113310 0.960026 48 V 0.129691 1.412679 49 V 0.136536 1.020805 50 V 0.141435 1.650670 51 V 0.145591 1.326893 52 V 0.165783 1.506811 53 V 0.171163 1.266012 54 V 0.177466 2.081580 55 V 0.186042 1.325595 56 V 0.193998 1.257365 57 V 0.201059 1.189931 58 V 0.204914 1.857835 59 V 0.242636 1.294949 60 V 0.243552 1.344099 61 V 0.246200 1.479812 62 V 0.309023 1.659796 63 V 0.313263 1.479089 64 V 0.327757 1.969904 65 V 0.360816 2.360570 66 V 0.434725 1.985486 67 V 0.467522 1.773569 68 V 0.477459 1.914309 69 V 0.497649 1.773058 70 V 0.506204 2.037235 71 V 0.524941 2.185400 72 V 0.535791 2.539201 73 V 0.537507 1.838479 74 V 0.567290 1.920559 75 V 0.568554 2.043438 76 V 0.577418 1.970538 77 V 0.583403 2.334082 78 V 0.604427 2.045889 79 V 0.641462 2.022168 80 V 0.652264 2.614675 81 V 0.659466 2.489410 82 V 0.688211 2.482655 83 V 0.702196 2.264510 84 V 0.726622 2.406899 85 V 0.744902 2.523364 86 V 0.774380 2.630963 87 V 0.775911 2.354165 88 V 0.801067 2.692969 89 V 0.816258 2.476584 90 V 0.837223 2.554448 91 V 0.837936 2.585373 92 V 0.848575 2.556161 93 V 0.848763 2.769139 94 V 0.863247 2.746191 95 V 0.864893 2.527262 96 V 0.880501 2.371370 97 V 0.884231 2.798443 98 V 0.892384 2.699134 99 V 0.893253 2.452354 100 V 0.907819 2.747468 101 V 0.938223 2.572154 102 V 0.944825 2.524468 103 V 0.954399 2.755093 104 V 0.962557 2.530139 105 V 0.982517 2.441567 106 V 1.029863 2.690107 107 V 1.064472 2.450808 108 V 1.086269 2.993918 109 V 1.122043 2.877226 110 V 1.144915 2.503251 111 V 1.147201 2.554110 112 V 1.196589 2.585936 113 V 1.224694 2.451314 114 V 1.231778 2.876487 115 V 1.245488 2.478685 116 V 1.297451 2.511482 117 V 1.344899 2.607595 118 V 1.374629 3.124260 119 V 1.431254 2.578100 120 V 1.440151 2.656803 121 V 1.463571 2.576145 122 V 1.476336 2.705531 123 V 1.480444 2.654446 124 V 1.543895 2.793747 125 V 1.580774 2.916008 126 V 1.633080 2.802607 127 V 1.652809 2.866631 128 V 1.657474 2.802585 129 V 1.710537 2.860723 130 V 1.726729 2.975173 131 V 1.756292 2.871118 132 V 1.763780 3.101090 133 V 1.787101 3.000153 134 V 1.854113 3.079390 135 V 1.867159 3.243992 136 V 1.890505 3.359291 137 V 1.904262 3.244881 138 V 1.937038 3.850768 139 V 1.971117 3.351454 140 V 1.985225 3.390131 141 V 1.994322 3.627089 142 V 2.016990 3.348401 143 V 2.027821 3.710444 144 V 2.029059 3.573576 145 V 2.070529 3.515249 146 V 2.094946 3.415738 147 V 2.120212 3.509897 148 V 2.152138 3.660116 149 V 2.172421 3.668766 150 V 2.198756 3.524753 151 V 2.241577 3.550199 152 V 2.248855 3.642986 153 V 2.288185 3.667052 154 V 2.297452 3.636212 155 V 2.319313 3.622367 156 V 2.328124 3.671591 157 V 2.367126 3.732873 158 V 2.407003 3.698388 159 V 2.410538 3.830557 160 V 2.447963 3.862710 161 V 2.458537 3.838775 162 V 2.462224 3.861164 163 V 2.515075 3.921228 164 V 2.548445 4.010578 165 V 2.594706 4.321067 166 V 2.632894 4.380307 167 V 2.658526 4.255535 168 V 2.685540 4.264845 169 V 2.695463 4.394541 170 V 2.700900 4.328818 171 V 2.735183 4.248757 172 V 2.755509 4.280766 173 V 2.839754 4.447317 174 V 2.853366 4.627125 175 V 2.869576 4.634578 176 V 2.939305 4.756083 177 V 3.125343 4.954286 178 V 3.132980 4.821431 179 V 4.016012 10.859689 180 V 4.118451 10.602676 181 V 4.151378 10.153225 182 V 4.247206 10.260331 183 V 4.287182 10.375052 184 V 4.389989 10.568852 185 V 4.421319 10.507716 186 V 4.464746 10.424818 187 V 4.521907 10.546729 188 V 4.645712 10.712731 189 V 4.892700 11.636648 Total kinetic energy from orbitals= 4.957892039167D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.799 -0.007 173.587 16.429 0.008 165.688 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 -0.011005366 -0.001643384 -0.018276360 2 1 0.001651467 0.000147833 0.003612680 3 6 0.004973168 -0.015259929 0.013704820 4 1 -0.001477863 0.000387676 -0.000140632 5 6 0.004946377 0.015270095 0.013705691 6 1 -0.001474873 -0.000388174 -0.000140908 7 6 -0.011014885 0.001651584 -0.018294217 8 1 0.001654166 -0.000163350 0.003616944 9 6 0.014046475 0.008927839 -0.000098094 10 6 0.014063225 -0.008918984 -0.000086744 11 1 -0.000766740 0.000224470 0.004952177 12 1 -0.005671975 0.002513472 -0.003762445 13 1 -0.000771245 -0.000220526 0.004950667 14 1 -0.005672722 -0.002517194 -0.003752242 15 6 0.022880344 0.000009587 -0.021289220 16 6 -0.004293464 -0.014654103 0.020490288 17 6 -0.004290937 0.014650323 0.020488992 18 1 -0.008496971 -0.000000762 -0.002826729 19 1 -0.000356719 0.003914456 -0.011772530 20 1 -0.000361057 -0.003919301 -0.011763831 21 1 -0.000567070 -0.000003691 0.007630637 22 8 -0.003984669 -0.018082526 -0.000484958 23 8 -0.004008666 0.018074589 -0.000463988 ------------------------------------------------------------------- Cartesian Forces: Max 0.022880344 RMS 0.009300985 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480524 RMS 0.003592063 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 --- -0.04160 0.00022 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05539 0.07205 0.07278 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09267 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19124 Eigenvalues --- 0.23562 0.25504 0.25894 0.26151 0.28652 Eigenvalues --- 0.29814 0.29993 0.30413 0.31515 0.31910 Eigenvalues --- 0.32177 0.32741 0.33970 0.35269 0.35275 Eigenvalues --- 0.35974 0.36063 0.37417 0.38793 0.39130 Eigenvalues --- 0.41546 0.41729 0.43887 Eigenvectors required to have negative eigenvalues: R4 R11 D75 D73 D82 1 -0.55198 -0.55178 0.18635 -0.18628 -0.14238 D79 R21 D4 D30 D33 1 0.14228 0.13193 -0.12183 0.12182 0.12041 RFO step: Lambda0=4.224402460D-03 Lambda=-1.19719925D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930474 RMS(Int)= 0.00049679 Iteration 2 RMS(Cart)= 0.00048887 RMS(Int)= 0.00016087 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05836 -0.00043 0.00000 -0.00076 -0.00076 2.05760 R2 2.62362 0.01192 0.00000 -0.00452 -0.00466 2.61896 R3 2.85372 0.00361 0.00000 0.00561 0.00556 2.85929 R4 4.04707 0.00083 0.00000 0.18379 0.18391 4.23098 R5 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R6 2.66065 -0.01157 0.00000 0.00279 0.00250 2.66315 R7 2.05228 0.00072 0.00000 0.00192 0.00192 2.05419 R8 2.62353 0.01193 0.00000 -0.00448 -0.00462 2.61892 R9 2.05831 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R10 2.85364 0.00362 0.00000 0.00565 0.00561 2.85925 R11 4.04843 0.00083 0.00000 0.18343 0.18356 4.23199 R12 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R13 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07930 R14 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R15 2.10005 -0.00712 0.00000 -0.01746 -0.01746 2.08259 R16 2.08944 -0.00451 0.00000 -0.01015 -0.01015 2.07928 R17 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 R18 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R19 2.74587 -0.01547 0.00000 -0.04366 -0.04345 2.70241 R20 2.74591 -0.01548 0.00000 -0.04369 -0.04349 2.70242 R21 2.64437 0.00248 0.00000 -0.02290 -0.02274 2.62163 R22 2.02810 0.00530 0.00000 0.00888 0.00888 2.03698 R23 2.66721 -0.00892 0.00000 -0.03073 -0.03082 2.63639 R24 2.02816 0.00529 0.00000 0.00884 0.00884 2.03700 R25 2.66734 -0.00893 0.00000 -0.03081 -0.03089 2.63645 A1 2.09653 -0.00077 0.00000 -0.00753 -0.00767 2.08885 A2 2.01599 -0.00079 0.00000 0.00429 0.00428 2.02026 A3 1.71223 0.00002 0.00000 0.00309 0.00328 1.71550 A4 2.09447 0.00006 0.00000 0.00589 0.00604 2.10051 A5 1.70245 0.00252 0.00000 0.00313 0.00315 1.70559 A6 1.66238 0.00102 0.00000 -0.01270 -0.01286 1.64952 A7 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A8 2.06023 -0.00030 0.00000 0.00496 0.00481 2.06503 A9 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09468 A10 2.09693 0.00015 0.00000 -0.00214 -0.00226 2.09467 A11 2.06024 -0.00029 0.00000 0.00496 0.00481 2.06505 A12 2.10993 -0.00012 0.00000 -0.00752 -0.00760 2.10233 A13 2.09663 -0.00076 0.00000 -0.00755 -0.00770 2.08893 A14 2.09444 0.00006 0.00000 0.00586 0.00601 2.10044 A15 1.70223 0.00252 0.00000 0.00320 0.00321 1.70544 A16 2.01609 -0.00078 0.00000 0.00427 0.00426 2.02035 A17 1.71211 0.00001 0.00000 0.00313 0.00332 1.71543 A18 1.66230 0.00102 0.00000 -0.01263 -0.01279 1.64950 A19 1.96887 -0.00150 0.00000 -0.00030 -0.00051 1.96836 A20 1.93895 -0.00149 0.00000 -0.00835 -0.00828 1.93067 A21 1.87875 0.00169 0.00000 0.00320 0.00325 1.88201 A22 1.92717 0.00171 0.00000 0.00917 0.00916 1.93632 A23 1.90601 0.00023 0.00000 -0.00329 -0.00315 1.90286 A24 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83795 A25 1.96889 -0.00151 0.00000 -0.00030 -0.00051 1.96838 A26 1.87865 0.00170 0.00000 0.00322 0.00328 1.88193 A27 1.93902 -0.00149 0.00000 -0.00837 -0.00829 1.93072 A28 1.90599 0.00023 0.00000 -0.00329 -0.00315 1.90284 A29 1.92719 0.00171 0.00000 0.00915 0.00914 1.93634 A30 1.83857 -0.00054 0.00000 -0.00058 -0.00061 1.83796 A31 2.03078 -0.00764 0.00000 -0.07377 -0.07368 1.95710 A32 1.89742 0.00171 0.00000 0.01533 0.01503 1.91245 A33 1.89740 0.00171 0.00000 0.01535 0.01504 1.91244 A34 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A35 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A36 1.85874 0.00364 0.00000 0.01215 0.01206 1.87079 A37 1.88249 -0.00062 0.00000 -0.00885 -0.00863 1.87386 A38 1.53320 0.00226 0.00000 0.00131 0.00047 1.53367 A39 1.77865 0.00559 0.00000 0.01677 0.01668 1.79534 A40 2.29959 -0.00319 0.00000 -0.03813 -0.03821 2.26138 A41 1.90623 -0.00306 0.00000 -0.00137 -0.00145 1.90479 A42 1.94733 0.00302 0.00000 0.03835 0.03848 1.98581 A43 1.88260 -0.00061 0.00000 -0.00885 -0.00863 1.87397 A44 1.53341 0.00225 0.00000 0.00120 0.00036 1.53377 A45 1.77894 0.00558 0.00000 0.01672 0.01663 1.79557 A46 2.29943 -0.00319 0.00000 -0.03808 -0.03816 2.26127 A47 1.90617 -0.00307 0.00000 -0.00136 -0.00144 1.90472 A48 1.94724 0.00302 0.00000 0.03838 0.03851 1.98575 A49 1.86978 0.00120 0.00000 -0.00279 -0.00280 1.86698 A50 1.86978 0.00119 0.00000 -0.00282 -0.00282 1.86696 D1 0.00065 0.00213 0.00000 0.03798 0.03798 0.03864 D2 2.95070 0.00061 0.00000 0.01009 0.01005 2.96075 D3 2.71459 -0.00202 0.00000 0.04608 0.04610 2.76069 D4 -0.61855 -0.00355 0.00000 0.01819 0.01816 -0.60039 D5 -1.81376 0.00074 0.00000 0.03445 0.03429 -1.77947 D6 1.13628 -0.00079 0.00000 0.00656 0.00635 1.14264 D7 -2.96215 -0.00097 0.00000 -0.01400 -0.01388 -2.97603 D8 -0.78745 -0.00100 0.00000 -0.00859 -0.00859 -0.79603 D9 1.21708 -0.00147 0.00000 -0.01187 -0.01184 1.20525 D10 0.58820 0.00301 0.00000 -0.01892 -0.01884 0.56936 D11 2.76291 0.00298 0.00000 -0.01351 -0.01355 2.74936 D12 -1.51575 0.00251 0.00000 -0.01679 -0.01680 -1.53255 D13 -1.18932 -0.00059 0.00000 -0.01613 -0.01593 -1.20525 D14 0.98538 -0.00062 0.00000 -0.01072 -0.01064 0.97475 D15 2.98992 -0.00109 0.00000 -0.01400 -0.01389 2.97603 D16 -3.12918 0.00079 0.00000 0.01005 0.01004 -3.11914 D17 0.82446 0.00347 0.00000 0.05297 0.05301 0.87747 D18 -1.12329 -0.00034 0.00000 0.01273 0.01258 -1.11070 D19 -0.99956 0.00063 0.00000 0.00377 0.00366 -0.99590 D20 2.95407 0.00331 0.00000 0.04669 0.04664 3.00071 D21 1.00633 -0.00050 0.00000 0.00644 0.00621 1.01253 D22 1.11658 0.00138 0.00000 0.00773 0.00774 1.12431 D23 -1.21297 0.00406 0.00000 0.05065 0.05071 -1.16226 D24 3.12247 0.00025 0.00000 0.01040 0.01028 3.13275 D25 -2.95135 0.00154 0.00000 0.02824 0.02837 -2.92298 D26 0.00025 0.00000 0.00000 0.00000 0.00000 0.00024 D27 0.00017 0.00000 0.00000 -0.00005 -0.00005 0.00012 D28 2.95177 -0.00154 0.00000 -0.02830 -0.02842 2.92334 D29 -2.95032 -0.00061 0.00000 -0.01029 -0.01024 -2.96056 D30 0.61844 0.00354 0.00000 -0.01819 -0.01816 0.60029 D31 -1.13615 0.00078 0.00000 -0.00666 -0.00646 -1.14260 D32 -0.00021 -0.00214 0.00000 -0.03813 -0.03813 -0.03833 D33 -2.71463 0.00202 0.00000 -0.04603 -0.04604 -2.76067 D34 1.81397 -0.00074 0.00000 -0.03450 -0.03434 1.77963 D35 -0.58888 -0.00301 0.00000 0.01890 0.01882 -0.57006 D36 1.51498 -0.00251 0.00000 0.01679 0.01679 1.53178 D37 -2.76368 -0.00297 0.00000 0.01351 0.01355 -2.75012 D38 2.96101 0.00097 0.00000 0.01417 0.01405 2.97506 D39 -1.21831 0.00147 0.00000 0.01206 0.01202 -1.20629 D40 0.78621 0.00101 0.00000 0.00878 0.00878 0.79499 D41 1.18833 0.00059 0.00000 0.01622 0.01602 1.20435 D42 -2.99099 0.00109 0.00000 0.01410 0.01399 -2.97700 D43 -0.98647 0.00062 0.00000 0.01083 0.01075 -0.97572 D44 0.99907 -0.00063 0.00000 -0.00378 -0.00367 0.99539 D45 -2.95451 -0.00331 0.00000 -0.04670 -0.04665 -3.00116 D46 -1.00673 0.00050 0.00000 -0.00647 -0.00624 -1.01296 D47 3.12871 -0.00079 0.00000 -0.01007 -0.01005 3.11866 D48 -0.82487 -0.00347 0.00000 -0.05299 -0.05303 -0.87790 D49 1.12291 0.00034 0.00000 -0.01276 -0.01261 1.11030 D50 -1.11698 -0.00137 0.00000 -0.00774 -0.00774 -1.12473 D51 1.21263 -0.00406 0.00000 -0.05066 -0.05072 1.16191 D52 -3.12278 -0.00025 0.00000 -0.01043 -0.01031 -3.13308 D53 0.00048 0.00000 0.00000 0.00002 0.00002 0.00050 D54 -2.08767 -0.00133 0.00000 -0.00160 -0.00164 -2.08931 D55 2.18173 -0.00176 0.00000 -0.00415 -0.00422 2.17750 D56 -2.18066 0.00176 0.00000 0.00417 0.00424 -2.17642 D57 2.01438 0.00044 0.00000 0.00254 0.00258 2.01696 D58 0.00059 0.00000 0.00000 -0.00001 -0.00001 0.00059 D59 2.08876 0.00133 0.00000 0.00161 0.00165 2.09041 D60 0.00061 0.00000 0.00000 -0.00001 -0.00001 0.00060 D61 -2.01318 -0.00044 0.00000 -0.00256 -0.00259 -2.01577 D62 1.88906 0.00396 0.00000 0.05223 0.05245 1.94152 D63 -2.17540 -0.00393 0.00000 -0.01701 -0.01729 -2.19268 D64 -0.15254 -0.00084 0.00000 0.02008 0.02009 -0.13245 D65 -1.88912 -0.00396 0.00000 -0.05219 -0.05241 -1.94153 D66 2.17537 0.00393 0.00000 0.01704 0.01731 2.19268 D67 0.15251 0.00084 0.00000 -0.02006 -0.02006 0.13244 D68 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D69 1.80832 0.00091 0.00000 -0.02793 -0.02759 1.78073 D70 -1.91983 -0.00473 0.00000 -0.01441 -0.01436 -1.93419 D71 -1.80742 -0.00091 0.00000 0.02778 0.02745 -1.77997 D72 0.00061 0.00000 0.00000 -0.00014 -0.00014 0.00047 D73 2.55565 -0.00564 0.00000 0.01337 0.01309 2.56874 D74 1.92006 0.00473 0.00000 0.01446 0.01441 1.93447 D75 -2.55509 0.00564 0.00000 -0.01346 -0.01318 -2.56828 D76 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D77 1.89189 0.00059 0.00000 0.01088 0.01096 1.90285 D78 -0.09637 -0.00019 0.00000 0.01342 0.01332 -0.08305 D79 -2.77841 0.00602 0.00000 0.02784 0.02793 -2.75048 D80 -1.89202 -0.00060 0.00000 -0.01094 -0.01103 -1.90305 D81 0.09647 0.00019 0.00000 -0.01350 -0.01341 0.08307 D82 2.77795 -0.00602 0.00000 -0.02778 -0.02787 2.75008 Item Value Threshold Converged? Maximum Force 0.015481 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190918 0.001800 NO RMS Displacement 0.039260 0.001200 NO Predicted change in Energy=-4.001659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032027 1.362036 0.324948 2 1 0 0.880342 2.436987 0.241100 3 6 0 0.656674 0.704466 1.485732 4 1 0 0.179832 1.248135 2.297322 5 6 0 0.656711 -0.704812 1.485550 6 1 0 0.179795 -1.248707 2.296949 7 6 0 1.032371 -1.362068 0.324718 8 1 0 0.880631 -2.436967 0.240424 9 6 0 2.098242 0.776407 -0.574832 10 6 0 2.098682 -0.776031 -0.574649 11 1 0 2.000717 1.169556 -1.597876 12 1 0 3.077045 -1.134954 -0.216156 13 1 0 2.001982 -1.169488 -1.597645 14 1 0 3.076601 1.135993 -0.217013 15 6 0 -2.441743 -0.000409 0.278530 16 6 0 -0.672346 -0.693356 -0.964468 17 6 0 -0.672474 0.693951 -0.963920 18 1 0 -2.338725 -0.000845 1.370509 19 1 0 -0.319751 -1.379649 -1.717191 20 1 0 -0.320322 1.380817 -1.716349 21 1 0 -3.493551 -0.000408 -0.037908 22 8 0 -1.789405 1.150841 -0.263813 23 8 0 -1.789141 -1.151079 -0.264740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088834 0.000000 3 C 1.385896 2.144939 0.000000 4 H 2.151620 2.476314 1.087029 0.000000 5 C 2.399941 3.386674 1.409278 2.168038 0.000000 6 H 3.380986 4.278040 2.168034 2.496842 1.087033 7 C 2.724104 3.803015 2.399930 3.380999 1.385871 8 H 3.802958 4.873954 3.386673 4.278075 2.144957 9 C 1.513069 2.215074 2.515793 3.485985 2.918423 10 C 2.553108 3.531754 2.918292 4.003430 2.515705 11 H 2.161633 2.498690 3.395791 4.300507 3.850600 12 H 3.272590 4.218216 3.483975 4.515587 2.989789 13 H 3.323520 4.200681 3.850814 4.933143 3.395846 14 H 2.127228 2.593455 2.990251 3.837412 3.484702 15 C 3.731687 4.120503 3.399172 3.536528 3.399043 16 C 2.965150 3.696387 3.118282 3.890355 2.787312 17 C 2.238937 2.627067 2.787031 3.416027 3.118200 18 H 3.783201 4.192968 3.079473 2.960078 3.079195 19 H 3.676203 4.454417 3.944066 4.824017 3.415616 20 H 2.448692 2.527586 3.415449 4.046889 3.944185 21 H 4.740124 5.014945 4.476907 4.528344 4.476805 22 O 2.889935 3.006103 3.040306 3.232146 3.533724 23 O 3.823933 4.500692 3.534008 4.024580 3.040536 6 7 8 9 10 6 H 0.000000 7 C 2.151612 0.000000 8 H 2.476374 1.088824 0.000000 9 C 4.003580 2.553105 3.531712 0.000000 10 C 3.485919 1.513050 2.215107 1.552438 0.000000 11 H 4.932891 3.323128 4.200113 1.100316 2.200432 12 H 3.837016 2.127162 2.593827 2.177155 1.102060 13 H 4.300524 2.161646 2.498485 2.200436 1.100309 14 H 4.516446 3.273020 4.218717 1.102054 2.177169 15 C 3.536201 3.731717 4.120247 4.684350 4.684545 16 C 3.416343 2.239472 2.627486 3.160408 2.799534 17 C 3.890186 2.965518 3.696651 2.799117 3.160963 18 H 2.959458 3.782974 4.192378 4.906643 4.906642 19 H 4.047223 2.449068 2.528061 3.435149 2.742002 20 H 4.824010 3.676839 4.454966 2.741865 3.436139 21 H 4.528054 4.740209 5.014754 5.670968 5.671221 22 O 4.024063 3.824069 4.500635 3.918001 4.350480 23 O 3.232412 2.890139 3.006058 4.350069 3.918146 11 12 13 14 15 11 H 0.000000 12 H 2.894546 0.000000 13 H 2.339045 1.750847 0.000000 14 H 1.750838 2.270946 2.894165 0.000000 15 C 4.962375 5.655875 4.963212 5.655890 0.000000 16 C 3.319174 3.848754 2.789202 4.237902 2.270679 17 C 2.788198 4.238270 3.320652 3.848224 2.270712 18 H 5.386269 5.756237 5.386780 5.756595 1.096827 19 H 3.449240 3.721720 2.334289 4.484885 3.223051 20 H 2.333643 4.485731 3.451267 3.721160 3.223004 21 H 5.830034 6.670209 5.830987 6.670111 1.098378 22 O 4.018096 5.376752 4.640868 4.866254 1.430055 23 O 4.639571 4.866455 4.018655 5.376655 1.430061 16 17 18 19 20 16 C 0.000000 17 C 1.387308 0.000000 18 H 2.951018 2.951050 0.000000 19 H 1.077921 2.234200 3.938432 0.000000 20 H 2.234153 1.077935 3.938481 2.760466 0.000000 21 H 3.049244 3.049280 1.821336 3.846466 3.846339 22 O 2.267113 1.395147 2.073437 3.267350 2.078691 23 O 1.395120 2.267142 2.073432 2.078693 3.267276 21 22 23 21 H 0.000000 22 O 2.068942 0.000000 23 O 2.068939 2.301920 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042131 1.362023 0.294439 2 1 0 0.888144 2.436973 0.214887 3 6 0 0.700247 0.704571 1.465584 4 1 0 0.246935 1.248333 2.290487 5 6 0 0.700221 -0.704706 1.465526 6 1 0 0.246784 -1.248510 2.290337 7 6 0 1.042356 -1.362081 0.294441 8 1 0 0.888213 -2.436981 0.214636 9 6 0 2.082038 0.776269 -0.635542 10 6 0 2.082419 -0.776169 -0.635235 11 1 0 1.955184 1.169333 -1.655398 12 1 0 3.070660 -1.135103 -0.304958 13 1 0 1.956359 -1.169711 -1.654996 14 1 0 3.070285 1.135843 -0.306005 15 6 0 -2.431595 -0.000274 0.347938 16 6 0 -0.698659 -0.693408 -0.945307 17 6 0 -0.698714 0.693900 -0.944880 18 1 0 -2.297255 -0.000619 1.436508 19 1 0 -0.367858 -1.379782 -1.707787 20 1 0 -0.368291 1.380684 -1.707174 21 1 0 -3.492058 -0.000255 0.061841 22 8 0 -1.795057 1.150900 -0.213020 23 8 0 -1.794914 -1.151020 -0.213750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376632 1.0404702 0.9659922 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 653.9195899691 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= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000045 -0.013849 0.000019 Ang= 1.59 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) = -500.489121752 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 -0.004614813 -0.000724092 -0.006813574 2 1 0.000906419 0.000170113 0.001928509 3 6 0.002929008 -0.004713666 0.004938351 4 1 -0.000907554 0.000057074 -0.000292528 5 6 0.002919668 0.004715303 0.004937254 6 1 -0.000906377 -0.000057057 -0.000292333 7 6 -0.004624451 0.000731659 -0.006823986 8 1 0.000909904 -0.000175174 0.001932368 9 6 0.004726234 0.002883468 0.000221274 10 6 0.004731576 -0.002881561 0.000226030 11 1 -0.000433441 0.000035574 0.001384155 12 1 -0.001480803 0.000605128 -0.001117147 13 1 -0.000436155 -0.000033225 0.001383062 14 1 -0.001481418 -0.000607231 -0.001113292 15 6 0.005969554 0.000003522 -0.006588641 16 6 -0.000432351 -0.006649145 0.006965547 17 6 -0.000439270 0.006643144 0.006961209 18 1 -0.002966187 -0.000000030 -0.000671871 19 1 -0.000159055 0.002437042 -0.004639478 20 1 -0.000157207 -0.002437709 -0.004636768 21 1 -0.000467357 -0.000001205 0.002492412 22 8 -0.001790560 -0.004436533 -0.000191355 23 8 -0.001795366 0.004434601 -0.000189195 ------------------------------------------------------------------- Cartesian Forces: Max 0.006965547 RMS 0.003213496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003896799 RMS 0.001175879 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 --- -0.04019 0.00021 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03487 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05490 0.07203 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09236 0.09515 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11813 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19103 Eigenvalues --- 0.23560 0.25517 0.25893 0.26144 0.28657 Eigenvalues --- 0.29813 0.29991 0.30415 0.31515 0.31911 Eigenvalues --- 0.32139 0.32741 0.33971 0.35269 0.35275 Eigenvalues --- 0.35973 0.36065 0.37512 0.38793 0.39128 Eigenvalues --- 0.41544 0.41745 0.43868 Eigenvectors required to have negative eigenvalues: R4 R11 D75 D73 D82 1 -0.55914 -0.55896 0.17960 -0.17954 -0.14576 D79 R21 D4 D30 D33 1 0.14567 0.12718 -0.11961 0.11961 0.11607 RFO step: Lambda0=5.930824993D-04 Lambda=-2.37159369D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03507393 RMS(Int)= 0.00048842 Iteration 2 RMS(Cart)= 0.00053776 RMS(Int)= 0.00009789 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R2 2.61896 0.00389 0.00000 -0.00453 -0.00458 2.61438 R3 2.85929 0.00122 0.00000 0.00295 0.00294 2.86223 R4 4.23098 0.00085 0.00000 0.11128 0.11131 4.34229 R5 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R6 2.66315 -0.00349 0.00000 0.00357 0.00347 2.66662 R7 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R8 2.61892 0.00390 0.00000 -0.00447 -0.00451 2.61440 R9 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R10 2.85925 0.00122 0.00000 0.00299 0.00299 2.86224 R11 4.23199 0.00084 0.00000 0.11017 0.11020 4.34219 R12 2.93368 0.00109 0.00000 0.01024 0.01022 2.94391 R13 2.07930 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R14 2.08258 -0.00188 0.00000 -0.00629 -0.00629 2.07629 R15 2.08259 -0.00188 0.00000 -0.00630 -0.00630 2.07629 R16 2.07928 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R17 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R18 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07829 R19 2.70241 -0.00360 0.00000 -0.01188 -0.01184 2.69058 R20 2.70242 -0.00360 0.00000 -0.01192 -0.01188 2.69054 R21 2.62163 0.00190 0.00000 -0.00997 -0.00991 2.61172 R22 2.03698 0.00164 0.00000 0.00461 0.00461 2.04159 R23 2.63639 -0.00146 0.00000 -0.01135 -0.01136 2.62503 R24 2.03700 0.00163 0.00000 0.00458 0.00458 2.04158 R25 2.63645 -0.00146 0.00000 -0.01145 -0.01146 2.62498 A1 2.08885 -0.00032 0.00000 -0.00967 -0.00977 2.07908 A2 2.02026 -0.00020 0.00000 0.00410 0.00413 2.02439 A3 1.71550 0.00007 0.00000 0.01325 0.01333 1.72884 A4 2.10051 -0.00010 0.00000 0.00314 0.00320 2.10371 A5 1.70559 0.00112 0.00000 0.00228 0.00231 1.70791 A6 1.64952 0.00032 0.00000 -0.00920 -0.00928 1.64024 A7 2.10232 -0.00008 0.00000 -0.00573 -0.00590 2.09642 A8 2.06503 -0.00011 0.00000 0.00320 0.00314 2.06817 A9 2.09468 0.00005 0.00000 -0.00333 -0.00351 2.09117 A10 2.09467 0.00005 0.00000 -0.00331 -0.00350 2.09118 A11 2.06505 -0.00011 0.00000 0.00316 0.00310 2.06815 A12 2.10233 -0.00008 0.00000 -0.00572 -0.00589 2.09644 A13 2.08893 -0.00032 0.00000 -0.00974 -0.00985 2.07909 A14 2.10044 -0.00011 0.00000 0.00310 0.00316 2.10361 A15 1.70544 0.00112 0.00000 0.00251 0.00253 1.70797 A16 2.02035 -0.00020 0.00000 0.00403 0.00407 2.02442 A17 1.71543 0.00007 0.00000 0.01331 0.01340 1.72884 A18 1.64950 0.00032 0.00000 -0.00906 -0.00915 1.64036 A19 1.96836 -0.00044 0.00000 0.00028 0.00019 1.96856 A20 1.93067 -0.00058 0.00000 -0.00581 -0.00578 1.92489 A21 1.88201 0.00060 0.00000 0.00302 0.00304 1.88504 A22 1.93632 0.00054 0.00000 0.00176 0.00176 1.93808 A23 1.90286 0.00005 0.00000 0.00064 0.00067 1.90353 A24 1.83795 -0.00014 0.00000 0.00028 0.00027 1.83822 A25 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A26 1.88193 0.00060 0.00000 0.00304 0.00306 1.88499 A27 1.93072 -0.00058 0.00000 -0.00583 -0.00580 1.92492 A28 1.90284 0.00005 0.00000 0.00066 0.00069 1.90353 A29 1.93634 0.00054 0.00000 0.00174 0.00174 1.93808 A30 1.83796 -0.00014 0.00000 0.00029 0.00028 1.83824 A31 1.95710 -0.00267 0.00000 -0.03499 -0.03497 1.92212 A32 1.91245 0.00062 0.00000 0.00441 0.00445 1.91690 A33 1.91244 0.00062 0.00000 0.00445 0.00449 1.91693 A34 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A35 1.90451 0.00032 0.00000 0.00997 0.00992 1.91442 A36 1.87079 0.00096 0.00000 0.00814 0.00775 1.87855 A37 1.87386 -0.00034 0.00000 -0.00513 -0.00506 1.86880 A38 1.53367 0.00095 0.00000 0.01035 0.00999 1.54366 A39 1.79534 0.00236 0.00000 0.01213 0.01213 1.80746 A40 2.26138 -0.00151 0.00000 -0.03799 -0.03795 2.22343 A41 1.90479 -0.00104 0.00000 0.00224 0.00211 1.90690 A42 1.98581 0.00117 0.00000 0.02801 0.02794 2.01375 A43 1.87397 -0.00033 0.00000 -0.00531 -0.00524 1.86873 A44 1.53377 0.00094 0.00000 0.01005 0.00969 1.54345 A45 1.79557 0.00236 0.00000 0.01201 0.01201 1.80758 A46 2.26127 -0.00151 0.00000 -0.03782 -0.03778 2.22348 A47 1.90472 -0.00104 0.00000 0.00232 0.00219 1.90691 A48 1.98575 0.00117 0.00000 0.02808 0.02803 2.01378 A49 1.86698 0.00056 0.00000 -0.00232 -0.00278 1.86420 A50 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 D1 0.03864 0.00112 0.00000 0.04815 0.04810 0.08674 D2 2.96075 0.00040 0.00000 0.01779 0.01773 2.97847 D3 2.76069 -0.00062 0.00000 0.04249 0.04250 2.80319 D4 -0.60039 -0.00134 0.00000 0.01213 0.01212 -0.58826 D5 -1.77947 0.00043 0.00000 0.03377 0.03371 -1.74576 D6 1.14264 -0.00029 0.00000 0.00341 0.00333 1.14597 D7 -2.97603 -0.00053 0.00000 -0.02092 -0.02091 -2.99694 D8 -0.79603 -0.00059 0.00000 -0.02289 -0.02290 -0.81894 D9 1.20525 -0.00072 0.00000 -0.02392 -0.02393 1.18132 D10 0.56936 0.00117 0.00000 -0.01230 -0.01227 0.55709 D11 2.74936 0.00111 0.00000 -0.01427 -0.01427 2.73509 D12 -1.53255 0.00098 0.00000 -0.01530 -0.01529 -1.54784 D13 -1.20525 -0.00033 0.00000 -0.00997 -0.00991 -1.21516 D14 0.97475 -0.00039 0.00000 -0.01194 -0.01191 0.96284 D15 2.97603 -0.00052 0.00000 -0.01297 -0.01293 2.96310 D16 -3.11914 0.00030 0.00000 0.00893 0.00891 -3.11023 D17 0.87747 0.00164 0.00000 0.04679 0.04680 0.92427 D18 -1.11070 0.00007 0.00000 0.01485 0.01469 -1.09602 D19 -0.99590 0.00027 0.00000 0.00275 0.00271 -0.99319 D20 3.00071 0.00161 0.00000 0.04060 0.04060 3.04131 D21 1.01253 0.00004 0.00000 0.00866 0.00849 1.02102 D22 1.12431 0.00043 0.00000 0.00446 0.00448 1.12879 D23 -1.16226 0.00176 0.00000 0.04232 0.04236 -1.11990 D24 3.13275 0.00020 0.00000 0.01038 0.01025 -3.14018 D25 -2.92298 0.00073 0.00000 0.03047 0.03053 -2.89245 D26 0.00024 0.00000 0.00000 -0.00015 -0.00015 0.00010 D27 0.00012 0.00000 0.00000 -0.00007 -0.00007 0.00005 D28 2.92334 -0.00073 0.00000 -0.03069 -0.03075 2.89260 D29 -2.96056 -0.00040 0.00000 -0.01808 -0.01801 -2.97857 D30 0.60029 0.00134 0.00000 -0.01193 -0.01192 0.58837 D31 -1.14260 0.00029 0.00000 -0.00350 -0.00341 -1.14602 D32 -0.03833 -0.00112 0.00000 -0.04851 -0.04846 -0.08679 D33 -2.76067 0.00062 0.00000 -0.04236 -0.04237 -2.80304 D34 1.77963 -0.00043 0.00000 -0.03393 -0.03387 1.74576 D35 -0.57006 -0.00117 0.00000 0.01227 0.01224 -0.55781 D36 1.53178 -0.00098 0.00000 0.01530 0.01530 1.54708 D37 -2.75012 -0.00111 0.00000 0.01429 0.01429 -2.73583 D38 2.97506 0.00053 0.00000 0.02136 0.02135 2.99641 D39 -1.20629 0.00072 0.00000 0.02440 0.02441 -1.18188 D40 0.79499 0.00059 0.00000 0.02338 0.02340 0.81840 D41 1.20435 0.00033 0.00000 0.01027 0.01022 1.21457 D42 -2.97700 0.00052 0.00000 0.01331 0.01328 -2.96372 D43 -0.97572 0.00039 0.00000 0.01230 0.01227 -0.96345 D44 0.99539 -0.00027 0.00000 -0.00271 -0.00267 0.99272 D45 -3.00116 -0.00161 0.00000 -0.04059 -0.04059 -3.04175 D46 -1.01296 -0.00004 0.00000 -0.00866 -0.00849 -1.02145 D47 3.11866 -0.00031 0.00000 -0.00890 -0.00888 3.10978 D48 -0.87790 -0.00164 0.00000 -0.04678 -0.04679 -0.92469 D49 1.11030 -0.00007 0.00000 -0.01485 -0.01469 1.09561 D50 -1.12473 -0.00043 0.00000 -0.00445 -0.00446 -1.12919 D51 1.16191 -0.00176 0.00000 -0.04233 -0.04238 1.11953 D52 -3.13308 -0.00019 0.00000 -0.01041 -0.01028 3.13982 D53 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00048 D54 -2.08931 -0.00051 0.00000 -0.00446 -0.00446 -2.09377 D55 2.17750 -0.00068 0.00000 -0.00618 -0.00620 2.17130 D56 -2.17642 0.00068 0.00000 0.00609 0.00611 -2.17031 D57 2.01696 0.00017 0.00000 0.00165 0.00167 2.01862 D58 0.00059 0.00000 0.00000 -0.00007 -0.00007 0.00051 D59 2.09041 0.00051 0.00000 0.00438 0.00439 2.09480 D60 0.00060 0.00000 0.00000 -0.00006 -0.00005 0.00054 D61 -2.01577 -0.00017 0.00000 -0.00178 -0.00179 -2.01757 D62 1.94152 0.00148 0.00000 0.06291 0.06290 2.00441 D63 -2.19268 -0.00124 0.00000 0.02878 0.02874 -2.16394 D64 -0.13245 -0.00015 0.00000 0.05048 0.05048 -0.08198 D65 -1.94153 -0.00148 0.00000 -0.06278 -0.06276 -2.00430 D66 2.19268 0.00124 0.00000 -0.02868 -0.02864 2.16404 D67 0.13244 0.00015 0.00000 -0.05038 -0.05038 0.08207 D68 0.00029 0.00000 0.00000 -0.00002 -0.00002 0.00026 D69 1.78073 0.00026 0.00000 -0.00965 -0.00959 1.77114 D70 -1.93419 -0.00208 0.00000 -0.01240 -0.01236 -1.94655 D71 -1.77997 -0.00026 0.00000 0.00910 0.00905 -1.77092 D72 0.00047 0.00000 0.00000 -0.00052 -0.00052 -0.00005 D73 2.56874 -0.00234 0.00000 -0.00328 -0.00329 2.56545 D74 1.93447 0.00208 0.00000 0.01254 0.01250 1.94697 D75 -2.56828 0.00234 0.00000 0.00292 0.00294 -2.56534 D76 -0.00001 0.00000 0.00000 0.00017 0.00017 0.00016 D77 1.90285 0.00032 0.00000 0.03269 0.03266 1.93551 D78 -0.08305 -0.00001 0.00000 0.03177 0.03167 -0.05138 D79 -2.75048 0.00275 0.00000 0.05696 0.05723 -2.69326 D80 -1.90305 -0.00032 0.00000 -0.03272 -0.03269 -1.93574 D81 0.08307 0.00001 0.00000 -0.03204 -0.03193 0.05113 D82 2.75008 -0.00276 0.00000 -0.05663 -0.05689 2.69319 Item Value Threshold Converged? Maximum Force 0.003897 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217568 0.001800 NO RMS Displacement 0.035049 0.001200 NO Predicted change in Energy=-9.743548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065545 1.365692 0.348396 2 1 0 0.923301 2.443349 0.285764 3 6 0 0.705935 0.705450 1.509756 4 1 0 0.213310 1.246031 2.314526 5 6 0 0.705914 -0.705664 1.509554 6 1 0 0.213234 -1.246467 2.314141 7 6 0 1.065623 -1.365560 0.348015 8 1 0 0.923444 -2.443206 0.285063 9 6 0 2.110251 0.779151 -0.578241 10 6 0 2.110549 -0.778696 -0.578173 11 1 0 1.981715 1.173459 -1.595215 12 1 0 3.095653 -1.137369 -0.249348 13 1 0 1.982686 -1.173135 -1.595176 14 1 0 3.095395 1.138234 -0.249983 15 6 0 -2.486577 -0.000484 0.242002 16 6 0 -0.701335 -0.690840 -0.956763 17 6 0 -0.701590 0.691225 -0.956364 18 1 0 -2.453857 -0.000855 1.338721 19 1 0 -0.338900 -1.346627 -1.735071 20 1 0 -0.339379 1.347644 -1.734239 21 1 0 -3.530009 -0.000497 -0.105519 22 8 0 -1.813501 1.148968 -0.260900 23 8 0 -1.813214 -1.149386 -0.261724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088808 0.000000 3 C 1.383472 2.136749 0.000000 4 H 2.146228 2.460393 1.087457 0.000000 5 C 2.401695 3.385440 1.411115 2.167892 0.000000 6 H 3.378456 4.270041 2.167896 2.492498 1.087457 7 C 2.731251 3.812075 2.401686 3.378462 1.383482 8 H 3.812074 4.886556 3.385443 4.270068 2.136761 9 C 1.514627 2.219214 2.517392 3.490625 2.921596 10 C 2.559094 3.540836 2.921485 4.008334 2.517327 11 H 2.157300 2.504186 3.389320 4.291690 3.846864 12 H 3.277796 4.222203 3.493018 4.534528 2.998492 13 H 3.326298 4.211792 3.847048 4.926340 3.389399 14 H 2.128400 2.590047 2.998917 3.859371 3.493644 15 C 3.807273 4.195414 3.506804 3.624713 3.506560 16 C 3.009091 3.742520 3.164451 3.910163 2.839593 17 C 2.297840 2.693156 2.839555 3.441449 3.164351 18 H 3.903125 4.299773 3.242284 3.101725 3.241927 19 H 3.697293 4.476701 3.978895 4.840047 3.468438 20 H 2.512271 2.622088 3.468227 4.087578 3.978807 21 H 4.815769 5.094846 4.588104 4.628486 4.587893 22 O 2.950782 3.076418 3.111187 3.278750 3.594665 23 O 3.871061 4.549286 3.595090 4.059789 3.111321 6 7 8 9 10 6 H 0.000000 7 C 2.146252 0.000000 8 H 2.460435 1.088807 0.000000 9 C 4.008451 2.559098 3.540818 0.000000 10 C 3.490572 1.514630 2.219231 1.557848 0.000000 11 H 4.926117 3.325956 4.211372 1.098288 2.204968 12 H 3.858978 2.128365 2.590231 2.179963 1.098727 13 H 4.291748 2.157319 2.504072 2.204961 1.098284 14 H 4.535238 3.278195 4.222601 1.098728 2.179966 15 C 3.624253 3.806940 4.194876 4.734074 4.734117 16 C 3.441507 2.297789 2.693108 3.195179 2.838616 17 C 3.909956 3.009121 3.742531 2.838513 3.195594 18 H 3.101026 3.902646 4.299004 5.011410 5.011319 19 H 4.087909 2.512428 2.622392 3.443187 2.767808 20 H 4.839853 3.697470 4.476924 2.767707 3.443829 21 H 4.628073 4.815487 5.094372 5.713480 5.713570 22 O 4.059138 3.870785 4.548919 3.953896 4.383460 23 O 3.278871 2.950629 3.076076 4.383265 3.953917 11 12 13 14 15 11 H 0.000000 12 H 2.896920 0.000000 13 H 2.346594 1.746777 0.000000 14 H 1.746761 2.275603 2.896566 0.000000 15 C 4.971834 5.717973 4.972388 5.718141 0.000000 16 C 3.328962 3.888051 2.800741 4.273196 2.258476 17 C 2.800143 4.273485 3.330053 3.887915 2.258477 18 H 5.446218 5.883084 5.446550 5.883511 1.097208 19 H 3.428651 3.747975 2.332259 4.491593 3.214565 20 H 2.331768 4.492175 3.430109 3.747605 3.214566 21 H 5.828933 6.724028 5.829577 6.724103 1.099782 22 O 4.023016 5.415465 4.645804 4.908920 1.423792 23 O 4.644921 4.908896 4.023371 5.415513 1.423774 16 17 18 19 20 16 C 0.000000 17 C 1.382065 0.000000 18 H 2.969286 2.969315 0.000000 19 H 1.080361 2.211509 3.966401 0.000000 20 H 2.211537 1.080358 3.966428 2.694271 0.000000 21 H 3.033576 3.033541 1.801092 3.827621 3.827576 22 O 2.259653 1.389081 2.071458 3.252018 2.093618 23 O 1.389107 2.259664 2.071466 2.093622 3.252023 21 22 23 21 H 0.000000 22 O 2.071669 0.000000 23 O 2.071650 2.298355 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079886 1.365650 0.295363 2 1 0 0.935145 2.443310 0.238793 3 6 0 0.771962 0.705772 1.471688 4 1 0 0.315518 1.246639 2.297330 5 6 0 0.771752 -0.705342 1.471876 6 1 0 0.315109 -1.245859 2.297636 7 6 0 1.079599 -1.365601 0.295733 8 1 0 0.934636 -2.443245 0.239435 9 6 0 2.082467 0.778714 -0.676455 10 6 0 2.082570 -0.779133 -0.675971 11 1 0 1.909082 1.172765 -1.686851 12 1 0 3.081221 -1.137854 -0.390983 13 1 0 1.909756 -1.173829 -1.686208 14 1 0 3.081224 1.137748 -0.392234 15 6 0 -2.473637 -0.000061 0.346714 16 6 0 -0.743307 -0.690988 -0.929723 17 6 0 -0.743368 0.691077 -0.929694 18 1 0 -2.392394 -0.000140 1.440910 19 1 0 -0.415769 -1.347036 -1.723133 20 1 0 -0.415868 1.347235 -1.723024 21 1 0 -3.531432 -0.000022 0.045731 22 8 0 -1.823340 1.149163 -0.185811 23 8 0 -1.823382 -1.149192 -0.186013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282168 1.0116719 0.9432050 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 650.1589071599 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000099 -0.008546 0.000038 Ang= 0.98 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) = -500.490149267 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 -0.000537671 -0.000000219 -0.000939562 2 1 0.000222012 0.000046728 0.000262506 3 6 0.000392449 -0.000461347 0.000598157 4 1 0.000031582 -0.000000606 0.000052732 5 6 0.000393931 0.000458580 0.000590785 6 1 0.000031310 0.000000494 0.000052988 7 6 -0.000537510 0.000004843 -0.000933871 8 1 0.000220334 -0.000046240 0.000261351 9 6 0.000504070 0.000109334 0.000203104 10 6 0.000500619 -0.000109203 0.000203298 11 1 -0.000090484 -0.000019194 0.000022759 12 1 0.000050474 -0.000022605 -0.000075673 13 1 -0.000091163 0.000020296 0.000022650 14 1 0.000049801 0.000021750 -0.000075179 15 6 -0.000492299 0.000000997 0.000082055 16 6 0.000665163 -0.001227142 0.000488476 17 6 0.000672073 0.001224499 0.000493195 18 1 -0.000191668 0.000000070 -0.000208268 19 1 -0.000239111 0.000254906 -0.000523308 20 1 -0.000240364 -0.000255716 -0.000526038 21 1 -0.000063407 0.000000251 -0.000240667 22 8 -0.000628105 -0.000156991 0.000094421 23 8 -0.000622037 0.000156515 0.000094089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227142 RMS 0.000400769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851316 RMS 0.000235751 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 --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05464 0.07200 0.07241 0.07503 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09511 Eigenvalues --- 0.09513 0.10062 0.10656 0.10972 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19025 Eigenvalues --- 0.23549 0.25511 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31515 0.31909 Eigenvalues --- 0.32086 0.32739 0.33968 0.35269 0.35275 Eigenvalues --- 0.35973 0.36064 0.37504 0.38793 0.39114 Eigenvalues --- 0.41539 0.41740 0.43852 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 -0.56213 -0.56209 -0.17459 0.17457 0.15432 D82 R21 D30 D4 D10 1 -0.15430 0.12449 0.11764 -0.11760 0.11193 RFO step: Lambda0=7.367204264D-06 Lambda=-1.89548365D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02397963 RMS(Int)= 0.00047542 Iteration 2 RMS(Cart)= 0.00056989 RMS(Int)= 0.00011894 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R2 2.61438 0.00051 0.00000 -0.00031 -0.00033 2.61405 R3 2.86223 0.00019 0.00000 0.00067 0.00070 2.86293 R4 4.34229 0.00051 0.00000 0.02048 0.02047 4.36276 R5 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R6 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R7 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R8 2.61440 0.00051 0.00000 -0.00042 -0.00044 2.61396 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R10 2.86224 0.00019 0.00000 0.00060 0.00063 2.86286 R11 4.34219 0.00050 0.00000 0.02223 0.02223 4.36442 R12 2.94391 0.00000 0.00000 0.00065 0.00071 2.94462 R13 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R14 2.07629 0.00003 0.00000 0.00012 0.00012 2.07641 R15 2.07629 0.00003 0.00000 0.00013 0.00013 2.07643 R16 2.07546 -0.00002 0.00000 0.00007 0.00007 2.07552 R17 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R18 2.07829 0.00014 0.00000 0.00205 0.00205 2.08034 R19 2.69058 0.00007 0.00000 -0.00009 -0.00011 2.69047 R20 2.69054 0.00008 0.00000 0.00006 0.00004 2.69058 R21 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R22 2.04159 0.00014 0.00000 0.00086 0.00086 2.04245 R23 2.62503 0.00072 0.00000 0.00063 0.00063 2.62566 R24 2.04158 0.00014 0.00000 0.00090 0.00090 2.04248 R25 2.62498 0.00072 0.00000 0.00088 0.00088 2.62587 A1 2.07908 -0.00001 0.00000 -0.00178 -0.00182 2.07726 A2 2.02439 0.00000 0.00000 -0.00025 -0.00022 2.02418 A3 1.72884 -0.00001 0.00000 0.00570 0.00571 1.73454 A4 2.10371 -0.00013 0.00000 0.00007 0.00007 2.10378 A5 1.70791 0.00034 0.00000 -0.00004 -0.00001 1.70790 A6 1.64024 -0.00002 0.00000 -0.00077 -0.00082 1.63943 A7 2.09642 0.00003 0.00000 0.00038 0.00037 2.09679 A8 2.06817 -0.00001 0.00000 0.00059 0.00061 2.06878 A9 2.09117 -0.00003 0.00000 -0.00044 -0.00046 2.09071 A10 2.09118 -0.00003 0.00000 -0.00048 -0.00049 2.09068 A11 2.06815 0.00000 0.00000 0.00072 0.00074 2.06888 A12 2.09644 0.00003 0.00000 0.00031 0.00030 2.09675 A13 2.07909 -0.00001 0.00000 -0.00174 -0.00178 2.07731 A14 2.10361 -0.00013 0.00000 0.00039 0.00038 2.10399 A15 1.70797 0.00034 0.00000 -0.00048 -0.00045 1.70752 A16 2.02442 0.00000 0.00000 -0.00023 -0.00019 2.02422 A17 1.72884 -0.00001 0.00000 0.00573 0.00574 1.73457 A18 1.64036 -0.00002 0.00000 -0.00125 -0.00129 1.63906 A19 1.96856 0.00000 0.00000 0.00044 0.00042 1.96898 A20 1.92489 -0.00007 0.00000 -0.00134 -0.00134 1.92355 A21 1.88504 0.00007 0.00000 0.00076 0.00076 1.88581 A22 1.93808 0.00002 0.00000 -0.00108 -0.00107 1.93701 A23 1.90353 -0.00002 0.00000 0.00129 0.00129 1.90482 A24 1.83822 0.00000 0.00000 0.00001 0.00001 1.83822 A25 1.96856 0.00000 0.00000 0.00043 0.00041 1.96897 A26 1.88499 0.00007 0.00000 0.00088 0.00089 1.88588 A27 1.92492 -0.00007 0.00000 -0.00139 -0.00138 1.92354 A28 1.90353 -0.00002 0.00000 0.00127 0.00126 1.90479 A29 1.93808 0.00002 0.00000 -0.00105 -0.00104 1.93704 A30 1.83824 0.00000 0.00000 -0.00008 -0.00008 1.83817 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91690 0.00009 0.00000 -0.00173 -0.00157 1.91533 A33 1.91693 0.00009 0.00000 -0.00187 -0.00171 1.91522 A34 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91552 A35 1.91442 -0.00002 0.00000 0.00094 0.00109 1.91551 A36 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86880 -0.00012 0.00000 -0.00140 -0.00139 1.86741 A38 1.54366 -0.00001 0.00000 0.00326 0.00323 1.54688 A39 1.80746 0.00078 0.00000 0.00156 0.00168 1.80914 A40 2.22343 -0.00006 0.00000 -0.00583 -0.00577 2.21766 A41 1.90690 -0.00029 0.00000 0.00037 0.00015 1.90705 A42 2.01375 0.00004 0.00000 0.00368 0.00379 2.01754 A43 1.86873 -0.00012 0.00000 -0.00091 -0.00090 1.86783 A44 1.54345 -0.00001 0.00000 0.00398 0.00395 1.54740 A45 1.80758 0.00079 0.00000 0.00151 0.00163 1.80922 A46 2.22348 -0.00006 0.00000 -0.00618 -0.00612 2.21737 A47 1.90691 -0.00029 0.00000 0.00022 0.00001 1.90692 A48 2.01378 0.00004 0.00000 0.00349 0.00360 2.01738 A49 1.86420 0.00037 0.00000 0.00223 0.00142 1.86562 A50 1.86419 0.00037 0.00000 0.00224 0.00141 1.86560 D1 0.08674 0.00014 0.00000 0.00525 0.00525 0.09199 D2 2.97847 0.00011 0.00000 0.00757 0.00755 2.98602 D3 2.80319 -0.00020 0.00000 -0.00001 0.00000 2.80319 D4 -0.58826 -0.00023 0.00000 0.00230 0.00230 -0.58597 D5 -1.74576 -0.00005 0.00000 -0.00093 -0.00096 -1.74672 D6 1.14597 -0.00008 0.00000 0.00138 0.00134 1.14731 D7 -2.99694 -0.00012 0.00000 -0.00715 -0.00715 -3.00410 D8 -0.81894 -0.00014 0.00000 -0.00928 -0.00928 -0.82822 D9 1.18132 -0.00014 0.00000 -0.00955 -0.00955 1.17176 D10 0.55709 0.00022 0.00000 -0.00167 -0.00168 0.55541 D11 2.73509 0.00020 0.00000 -0.00380 -0.00380 2.73129 D12 -1.54784 0.00020 0.00000 -0.00408 -0.00408 -1.55192 D13 -1.21516 -0.00014 0.00000 -0.00117 -0.00118 -1.21635 D14 0.96284 -0.00016 0.00000 -0.00330 -0.00331 0.95953 D15 2.96310 -0.00016 0.00000 -0.00358 -0.00358 2.95951 D16 -3.11023 0.00003 0.00000 0.00101 0.00106 -3.10916 D17 0.92427 0.00012 0.00000 0.00632 0.00631 0.93059 D18 -1.09602 0.00001 0.00000 0.00157 0.00144 -1.09458 D19 -0.99319 0.00011 0.00000 0.00061 0.00065 -0.99255 D20 3.04131 0.00020 0.00000 0.00592 0.00590 3.04721 D21 1.02102 0.00009 0.00000 0.00117 0.00102 1.02204 D22 1.12879 0.00003 0.00000 0.00052 0.00055 1.12934 D23 -1.11990 0.00012 0.00000 0.00583 0.00580 -1.11410 D24 -3.14018 0.00001 0.00000 0.00108 0.00093 -3.13926 D25 -2.89245 0.00002 0.00000 -0.00246 -0.00244 -2.89490 D26 0.00010 0.00000 0.00000 0.00005 0.00005 0.00014 D27 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D28 2.89260 -0.00002 0.00000 0.00247 0.00246 2.89506 D29 -2.97857 -0.00011 0.00000 -0.00719 -0.00717 -2.98573 D30 0.58837 0.00023 0.00000 -0.00292 -0.00292 0.58545 D31 -1.14602 0.00008 0.00000 -0.00123 -0.00119 -1.14721 D32 -0.08679 -0.00014 0.00000 -0.00479 -0.00478 -0.09158 D33 -2.80304 0.00020 0.00000 -0.00052 -0.00053 -2.80358 D34 1.74576 0.00005 0.00000 0.00117 0.00119 1.74695 D35 -0.55781 -0.00022 0.00000 0.00342 0.00343 -0.55439 D36 1.54708 -0.00020 0.00000 0.00587 0.00587 1.55295 D37 -2.73583 -0.00020 0.00000 0.00554 0.00554 -2.73029 D38 2.99641 0.00011 0.00000 0.00792 0.00793 3.00435 D39 -1.18188 0.00014 0.00000 0.01038 0.01038 -1.17150 D40 0.81840 0.00014 0.00000 0.01005 0.01005 0.82844 D41 1.21457 0.00014 0.00000 0.00215 0.00217 1.21674 D42 -2.96372 0.00016 0.00000 0.00461 0.00461 -2.95911 D43 -0.96345 0.00016 0.00000 0.00428 0.00428 -0.95916 D44 0.99272 -0.00011 0.00000 0.00023 0.00020 0.99292 D45 -3.04175 -0.00020 0.00000 -0.00507 -0.00505 -3.04680 D46 -1.02145 -0.00009 0.00000 -0.00031 -0.00017 -1.02162 D47 3.10978 -0.00003 0.00000 -0.00024 -0.00029 3.10949 D48 -0.92469 -0.00012 0.00000 -0.00555 -0.00555 -0.93023 D49 1.09561 -0.00001 0.00000 -0.00078 -0.00066 1.09495 D50 -1.12919 -0.00003 0.00000 0.00018 0.00015 -1.12904 D51 1.11953 -0.00012 0.00000 -0.00513 -0.00510 1.11443 D52 3.13982 -0.00001 0.00000 -0.00037 -0.00021 3.13961 D53 0.00048 0.00000 0.00000 -0.00108 -0.00108 -0.00060 D54 -2.09377 -0.00007 0.00000 -0.00333 -0.00333 -2.09710 D55 2.17130 -0.00007 0.00000 -0.00339 -0.00339 2.16791 D56 -2.17031 0.00007 0.00000 0.00120 0.00120 -2.16911 D57 2.01862 0.00000 0.00000 -0.00105 -0.00105 2.01758 D58 0.00051 0.00000 0.00000 -0.00111 -0.00111 -0.00060 D59 2.09480 0.00007 0.00000 0.00104 0.00104 2.09584 D60 0.00054 0.00000 0.00000 -0.00121 -0.00121 -0.00067 D61 -2.01757 0.00000 0.00000 -0.00127 -0.00127 -2.01884 D62 2.00441 0.00016 0.00000 0.06466 0.06457 2.06898 D63 -2.16394 0.00022 0.00000 0.06443 0.06452 -2.09942 D64 -0.08198 0.00009 0.00000 0.06699 0.06698 -0.01499 D65 -2.00430 -0.00016 0.00000 -0.06511 -0.06501 -2.06931 D66 2.16404 -0.00022 0.00000 -0.06479 -0.06488 2.09916 D67 0.08207 -0.00009 0.00000 -0.06735 -0.06734 0.01473 D68 0.00026 0.00000 0.00000 -0.00049 -0.00048 -0.00022 D69 1.77114 -0.00014 0.00000 0.00120 0.00119 1.77232 D70 -1.94655 -0.00071 0.00000 -0.00189 -0.00193 -1.94848 D71 -1.77092 0.00014 0.00000 -0.00096 -0.00095 -1.77187 D72 -0.00005 0.00000 0.00000 0.00073 0.00072 0.00068 D73 2.56545 -0.00058 0.00000 -0.00236 -0.00239 2.56306 D74 1.94697 0.00071 0.00000 0.00080 0.00084 1.94781 D75 -2.56534 0.00058 0.00000 0.00248 0.00251 -2.56283 D76 0.00016 0.00000 0.00000 -0.00060 -0.00060 -0.00044 D77 1.93551 0.00019 0.00000 0.04177 0.04175 1.97726 D78 -0.05138 0.00006 0.00000 0.04245 0.04245 -0.00894 D79 -2.69326 0.00058 0.00000 0.04731 0.04735 -2.64590 D80 -1.93574 -0.00018 0.00000 -0.04128 -0.04127 -1.97701 D81 0.05113 -0.00006 0.00000 -0.04149 -0.04149 0.00964 D82 2.69319 -0.00058 0.00000 -0.04756 -0.04762 2.64557 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.179032 0.001800 NO RMS Displacement 0.023937 0.001200 NO Predicted change in Energy=-9.485357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078786 1.366485 0.354288 2 1 0 0.941443 2.445193 0.297803 3 6 0 0.728835 0.705510 1.517969 4 1 0 0.244322 1.245534 2.328025 5 6 0 0.729236 -0.705980 1.517801 6 1 0 0.245006 -1.246445 2.327737 7 6 0 1.079697 -1.366585 0.354120 8 1 0 0.942709 -2.445319 0.297325 9 6 0 2.114410 0.779439 -0.582771 10 6 0 2.114597 -0.778787 -0.583208 11 1 0 1.973591 1.172993 -1.598437 12 1 0 3.103532 -1.138965 -0.267553 13 1 0 1.973265 -1.171836 -1.599004 14 1 0 3.103030 1.139706 -0.266261 15 6 0 -2.517643 -0.000079 0.222787 16 6 0 -0.708527 -0.691147 -0.942052 17 6 0 -0.708386 0.691164 -0.941835 18 1 0 -2.548596 -0.000121 1.319406 19 1 0 -0.351901 -1.342452 -1.727408 20 1 0 -0.352076 1.342403 -1.727414 21 1 0 -3.540082 -0.000177 -0.185297 22 8 0 -1.815636 1.149482 -0.238422 23 8 0 -1.815419 -1.149600 -0.238378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088882 0.000000 3 C 1.383296 2.135534 0.000000 4 H 2.146298 2.459057 1.087460 0.000000 5 C 2.402304 3.385752 1.411490 2.167951 0.000000 6 H 3.378919 4.270111 2.167935 2.491979 1.087464 7 C 2.733071 3.814700 2.402337 3.378952 1.383248 8 H 3.814658 4.890512 3.385769 4.270115 2.135517 9 C 1.514998 2.219460 2.517616 3.491018 2.921914 10 C 2.560077 3.542107 2.922057 4.008875 2.517691 11 H 2.156676 2.505903 3.388206 4.291006 3.845764 12 H 3.280787 4.223796 3.497050 4.538495 3.002040 13 H 3.325435 4.212533 3.845589 4.924883 3.388083 14 H 2.129336 2.587456 3.001467 3.861830 3.496331 15 C 3.849558 4.236774 3.565805 3.689448 3.566171 16 C 3.018085 3.754500 3.173067 3.918170 2.849255 17 C 2.308675 2.708368 2.848937 3.450647 3.173102 18 H 3.994617 4.382191 3.358406 3.220149 3.358836 19 H 3.703872 4.485585 3.986804 4.847648 3.479272 20 H 2.526150 2.644020 3.479441 4.100203 3.987046 21 H 4.846943 5.128087 4.650027 4.710658 4.650352 22 O 2.962444 3.093200 3.123516 3.292310 3.606027 23 O 3.880511 4.561832 3.605469 4.070089 3.123497 6 7 8 9 10 6 H 0.000000 7 C 2.146230 0.000000 8 H 2.458995 1.088879 0.000000 9 C 4.008732 2.560042 3.542107 0.000000 10 C 3.491085 1.514962 2.219458 1.558226 0.000000 11 H 4.925092 3.325806 4.212935 1.098313 2.204545 12 H 3.862415 2.129365 2.587432 2.181284 1.098798 13 H 4.290890 2.156637 2.505967 2.204569 1.098319 14 H 4.537714 3.280281 4.223390 1.098791 2.181300 15 C 3.690050 3.850382 4.237781 4.765762 4.765885 16 C 3.450956 2.309550 2.709198 3.203229 2.847188 17 C 3.918339 3.018456 3.754885 2.846911 3.202906 18 H 3.220911 3.995436 4.383246 5.096039 5.096237 19 H 4.099965 2.526424 2.644215 3.448958 2.776784 20 H 4.847978 3.704238 4.485853 2.776813 3.448642 21 H 4.711201 4.847721 5.129040 5.721806 5.721884 22 O 4.070858 3.881321 4.562684 3.962420 4.391336 23 O 3.292366 2.963079 3.094048 4.391282 3.962504 11 12 13 14 15 11 H 0.000000 12 H 2.897097 0.000000 13 H 2.344829 1.746810 0.000000 14 H 1.746836 2.278672 2.897551 0.000000 15 C 4.986395 5.756309 4.986000 5.755888 0.000000 16 C 3.331609 3.897086 2.802616 4.282135 2.259939 17 C 2.802907 4.281910 3.330750 3.896728 2.259993 18 H 5.508192 5.980130 5.507927 5.979500 1.097055 19 H 3.428121 3.756674 2.334951 4.498068 3.208685 20 H 2.335394 4.497734 3.427113 3.756836 3.208617 21 H 5.811530 6.741009 5.811054 6.740684 1.100870 22 O 4.025970 5.425500 4.647093 4.918755 1.423734 23 O 4.647666 4.919049 4.025659 5.425204 1.423794 16 17 18 19 20 16 C 0.000000 17 C 1.382311 0.000000 18 H 2.996258 2.996240 0.000000 19 H 1.080816 2.209028 3.988783 0.000000 20 H 2.208886 1.080835 3.988757 2.684856 0.000000 21 H 3.011282 3.011444 1.801992 3.787387 3.787350 22 O 2.260244 1.389549 2.070179 3.251052 2.096741 23 O 1.389441 2.260262 2.070154 2.096732 3.250951 21 22 23 21 H 0.000000 22 O 2.073222 0.000000 23 O 2.073271 2.299082 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091499 1.366465 0.294032 2 1 0 0.951695 2.445178 0.244050 3 6 0 0.795174 0.705311 1.472410 4 1 0 0.348226 1.245204 2.303868 5 6 0 0.795592 -0.706179 1.472016 6 1 0 0.348940 -1.246775 2.303181 7 6 0 1.092450 -1.366605 0.293420 8 1 0 0.953025 -2.445334 0.242794 9 6 0 2.083170 0.779581 -0.689520 10 6 0 2.083365 -0.778644 -0.690195 11 1 0 1.896016 1.173281 -1.697621 12 1 0 3.085714 -1.138845 -0.420175 13 1 0 1.895707 -1.171548 -1.698517 14 1 0 3.085232 1.139826 -0.418526 15 6 0 -2.507156 -0.000168 0.327034 16 6 0 -0.753224 -0.691021 -0.919468 17 6 0 -0.753098 0.691290 -0.919054 18 1 0 -2.487898 -0.000371 1.423920 19 1 0 -0.432897 -1.342203 -1.720416 20 1 0 -0.433120 1.342653 -1.720019 21 1 0 -3.547197 -0.000231 -0.033838 22 8 0 -1.827009 1.149478 -0.165645 23 8 0 -1.826750 -1.149604 -0.165950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294260 1.0021315 0.9342794 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 648.8482202065 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000192 -0.002197 -0.000068 Ang= -0.25 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) = -500.490277016 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 0.000062135 0.000019515 0.000099173 2 1 -0.000005487 -0.000013463 -0.000036411 3 6 0.000113222 0.000069290 -0.000105821 4 1 -0.000006949 0.000015616 -0.000027111 5 6 0.000114816 -0.000063907 -0.000091934 6 1 -0.000003950 -0.000016336 -0.000026120 7 6 0.000044955 -0.000026873 0.000081920 8 1 0.000000219 0.000012068 -0.000032830 9 6 -0.000076303 -0.000078206 -0.000036783 10 6 -0.000062122 0.000081546 -0.000035445 11 1 0.000024849 -0.000015011 0.000009216 12 1 -0.000042688 0.000015304 0.000016218 13 1 0.000024781 0.000015365 0.000010122 14 1 -0.000041197 -0.000015565 0.000016762 15 6 -0.000012495 -0.000006609 0.000306407 16 6 -0.000072793 0.000198506 -0.000074701 17 6 -0.000112367 -0.000196965 -0.000100326 18 1 -0.000162775 0.000000273 -0.000376761 19 1 0.000045779 -0.000071997 0.000101671 20 1 0.000050693 0.000073095 0.000108000 21 1 0.000007765 -0.000000514 -0.000181051 22 8 0.000069736 -0.000156581 0.000188850 23 8 0.000040175 0.000161450 0.000186955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376761 RMS 0.000099732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371620 RMS 0.000069809 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 --- -0.03891 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02831 0.03216 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05189 0.05474 0.07199 0.07205 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09505 Eigenvalues --- 0.09511 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18640 0.19002 Eigenvalues --- 0.23518 0.25511 0.25891 0.26095 0.28656 Eigenvalues --- 0.29780 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32075 0.32721 0.33949 0.35269 0.35275 Eigenvalues --- 0.35973 0.36063 0.37482 0.38793 0.39111 Eigenvalues --- 0.41537 0.41726 0.43843 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D75 D82 1 -0.56190 -0.56183 -0.17437 0.17434 -0.15274 D79 R21 D30 D4 D10 1 0.15271 0.12458 0.11761 -0.11758 0.11189 RFO step: Lambda0=2.230937871D-07 Lambda=-1.57118567D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03959995 RMS(Int)= 0.00177093 Iteration 2 RMS(Cart)= 0.00213598 RMS(Int)= 0.00050201 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00050201 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05769 -0.00001 0.00000 0.00006 0.00006 2.05775 R2 2.61405 -0.00015 0.00000 -0.00046 -0.00053 2.61352 R3 2.86293 -0.00006 0.00000 -0.00046 -0.00035 2.86258 R4 4.36276 0.00002 0.00000 0.00501 0.00496 4.36773 R5 2.05500 -0.00001 0.00000 -0.00031 -0.00031 2.05469 R6 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R7 2.05501 -0.00001 0.00000 -0.00037 -0.00037 2.05463 R8 2.61396 -0.00014 0.00000 0.00045 0.00037 2.61433 R9 2.05768 -0.00001 0.00000 0.00011 0.00011 2.05779 R10 2.86286 -0.00005 0.00000 0.00018 0.00030 2.86316 R11 4.36442 0.00002 0.00000 -0.01103 -0.01106 4.35335 R12 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R13 2.07551 -0.00002 0.00000 0.00013 0.00013 2.07564 R14 2.07641 -0.00004 0.00000 -0.00011 -0.00011 2.07631 R15 2.07643 -0.00004 0.00000 -0.00024 -0.00024 2.07619 R16 2.07552 -0.00002 0.00000 0.00003 0.00003 2.07555 R17 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R18 2.08034 0.00006 0.00000 0.00403 0.00403 2.08437 R19 2.69047 -0.00011 0.00000 -0.00215 -0.00226 2.68821 R20 2.69058 -0.00012 0.00000 -0.00330 -0.00336 2.68722 R21 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R22 2.04245 -0.00002 0.00000 0.00073 0.00073 2.04318 R23 2.62566 0.00006 0.00000 0.00103 0.00110 2.62676 R24 2.04248 -0.00002 0.00000 0.00038 0.00038 2.04286 R25 2.62587 0.00004 0.00000 -0.00097 -0.00097 2.62490 A1 2.07726 0.00002 0.00000 0.00015 0.00005 2.07731 A2 2.02418 0.00000 0.00000 -0.00068 -0.00053 2.02365 A3 1.73454 0.00000 0.00000 0.00179 0.00182 1.73637 A4 2.10378 -0.00002 0.00000 0.00171 0.00167 2.10545 A5 1.70790 0.00006 0.00000 -0.00486 -0.00474 1.70316 A6 1.63943 -0.00007 0.00000 0.00042 0.00025 1.63968 A7 2.09679 -0.00003 0.00000 0.00016 0.00012 2.09692 A8 2.06878 0.00001 0.00000 0.00035 0.00044 2.06922 A9 2.09071 0.00002 0.00000 0.00034 0.00028 2.09099 A10 2.09068 0.00002 0.00000 0.00061 0.00055 2.09124 A11 2.06888 0.00000 0.00000 -0.00067 -0.00059 2.06829 A12 2.09675 -0.00003 0.00000 0.00062 0.00058 2.09733 A13 2.07731 0.00002 0.00000 -0.00033 -0.00044 2.07687 A14 2.10399 -0.00002 0.00000 -0.00033 -0.00037 2.10362 A15 1.70752 0.00006 0.00000 -0.00111 -0.00099 1.70653 A16 2.02422 0.00000 0.00000 -0.00115 -0.00101 2.02322 A17 1.73457 0.00000 0.00000 0.00161 0.00164 1.73622 A18 1.63906 -0.00007 0.00000 0.00394 0.00377 1.64284 A19 1.96898 0.00002 0.00000 0.00000 -0.00005 1.96893 A20 1.92355 0.00002 0.00000 -0.00028 -0.00027 1.92328 A21 1.88581 -0.00003 0.00000 0.00039 0.00040 1.88621 A22 1.93701 -0.00001 0.00000 0.00008 0.00012 1.93713 A23 1.90482 0.00000 0.00000 0.00017 0.00016 1.90498 A24 1.83822 0.00001 0.00000 -0.00037 -0.00037 1.83785 A25 1.96897 0.00001 0.00000 0.00002 -0.00003 1.96895 A26 1.88588 -0.00002 0.00000 -0.00032 -0.00030 1.88558 A27 1.92354 0.00002 0.00000 -0.00013 -0.00012 1.92342 A28 1.90479 0.00000 0.00000 0.00045 0.00044 1.90523 A29 1.93704 -0.00001 0.00000 -0.00019 -0.00015 1.93688 A30 1.83817 0.00001 0.00000 0.00019 0.00018 1.83835 A31 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92163 A32 1.91533 0.00006 0.00000 -0.00255 -0.00184 1.91349 A33 1.91522 0.00006 0.00000 -0.00144 -0.00073 1.91449 A34 1.91552 -0.00001 0.00000 0.00206 0.00270 1.91822 A35 1.91551 -0.00001 0.00000 0.00210 0.00274 1.91825 A36 1.87945 -0.00010 0.00000 0.00053 -0.00219 1.87726 A37 1.86741 0.00000 0.00000 0.00212 0.00214 1.86955 A38 1.54688 -0.00014 0.00000 0.00172 0.00161 1.54849 A39 1.80914 0.00018 0.00000 -0.00660 -0.00606 1.80309 A40 2.21766 0.00008 0.00000 -0.00061 -0.00036 2.21729 A41 1.90705 -0.00006 0.00000 -0.00139 -0.00226 1.90479 A42 2.01754 -0.00004 0.00000 0.00329 0.00376 2.02130 A43 1.86783 0.00000 0.00000 -0.00193 -0.00190 1.86593 A44 1.54740 -0.00014 0.00000 -0.00369 -0.00379 1.54361 A45 1.80922 0.00017 0.00000 -0.00707 -0.00654 1.80268 A46 2.21737 0.00009 0.00000 0.00230 0.00252 2.21989 A47 1.90692 -0.00005 0.00000 -0.00006 -0.00098 1.90594 A48 2.01738 -0.00004 0.00000 0.00486 0.00532 2.02270 A49 1.86562 0.00011 0.00000 0.00159 -0.00194 1.86368 A50 1.86560 0.00010 0.00000 0.00179 -0.00160 1.86400 D1 0.09199 0.00001 0.00000 -0.00331 -0.00332 0.08867 D2 2.98602 0.00000 0.00000 0.00062 0.00055 2.98657 D3 2.80319 0.00002 0.00000 -0.00038 -0.00034 2.80285 D4 -0.58597 0.00000 0.00000 0.00354 0.00354 -0.58243 D5 -1.74672 -0.00003 0.00000 -0.00249 -0.00259 -1.74931 D6 1.14731 -0.00004 0.00000 0.00143 0.00129 1.14860 D7 -3.00410 0.00001 0.00000 -0.00305 -0.00308 -3.00718 D8 -0.82822 0.00002 0.00000 -0.00316 -0.00317 -0.83138 D9 1.17176 0.00002 0.00000 -0.00353 -0.00353 1.16823 D10 0.55541 0.00000 0.00000 -0.00606 -0.00609 0.54931 D11 2.73129 0.00001 0.00000 -0.00617 -0.00618 2.72511 D12 -1.55192 0.00001 0.00000 -0.00654 -0.00654 -1.55846 D13 -1.21635 -0.00003 0.00000 -0.00093 -0.00099 -1.21734 D14 0.95953 -0.00002 0.00000 -0.00104 -0.00108 0.95846 D15 2.95951 -0.00002 0.00000 -0.00141 -0.00144 2.95808 D16 -3.10916 0.00000 0.00000 -0.00285 -0.00261 -3.11178 D17 0.93059 -0.00004 0.00000 -0.00351 -0.00350 0.92708 D18 -1.09458 0.00002 0.00000 -0.00692 -0.00744 -1.10202 D19 -0.99255 0.00003 0.00000 -0.00356 -0.00340 -0.99595 D20 3.04721 -0.00001 0.00000 -0.00423 -0.00429 3.04291 D21 1.02204 0.00005 0.00000 -0.00764 -0.00823 1.01381 D22 1.12934 0.00001 0.00000 -0.00253 -0.00242 1.12691 D23 -1.11410 -0.00003 0.00000 -0.00320 -0.00331 -1.11741 D24 -3.13926 0.00003 0.00000 -0.00661 -0.00725 3.13667 D25 -2.89490 0.00002 0.00000 -0.00394 -0.00389 -2.89879 D26 0.00014 0.00000 0.00000 -0.00134 -0.00134 -0.00119 D27 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D28 2.89506 -0.00002 0.00000 0.00255 0.00250 2.89756 D29 -2.98573 0.00000 0.00000 -0.00351 -0.00345 -2.98918 D30 0.58545 0.00000 0.00000 0.00152 0.00153 0.58698 D31 -1.14721 0.00004 0.00000 -0.00239 -0.00225 -1.14945 D32 -0.09158 -0.00001 0.00000 -0.00090 -0.00089 -0.09247 D33 -2.80358 -0.00002 0.00000 0.00413 0.00408 -2.79949 D34 1.74695 0.00003 0.00000 0.00022 0.00031 1.74726 D35 -0.55439 0.00000 0.00000 -0.00428 -0.00425 -0.55864 D36 1.55295 -0.00001 0.00000 -0.00392 -0.00393 1.54902 D37 -2.73029 -0.00001 0.00000 -0.00394 -0.00394 -2.73423 D38 3.00435 -0.00001 0.00000 0.00042 0.00045 3.00480 D39 -1.17150 -0.00002 0.00000 0.00077 0.00077 -1.17073 D40 0.82844 -0.00002 0.00000 0.00075 0.00076 0.82920 D41 1.21674 0.00002 0.00000 -0.00322 -0.00316 1.21358 D42 -2.95911 0.00001 0.00000 -0.00286 -0.00283 -2.96195 D43 -0.95916 0.00002 0.00000 -0.00288 -0.00285 -0.96201 D44 0.99292 -0.00003 0.00000 -0.00057 -0.00072 0.99219 D45 -3.04680 0.00001 0.00000 -0.00012 -0.00005 -3.04686 D46 -1.02162 -0.00005 0.00000 0.00311 0.00368 -1.01794 D47 3.10949 0.00000 0.00000 -0.00080 -0.00103 3.10846 D48 -0.93023 0.00004 0.00000 -0.00035 -0.00036 -0.93059 D49 1.09495 -0.00001 0.00000 0.00288 0.00338 1.09833 D50 -1.12904 -0.00001 0.00000 -0.00085 -0.00095 -1.12999 D51 1.11443 0.00003 0.00000 -0.00040 -0.00028 1.11414 D52 3.13961 -0.00002 0.00000 0.00283 0.00345 -3.14012 D53 -0.00060 0.00000 0.00000 0.00608 0.00608 0.00548 D54 -2.09710 0.00002 0.00000 0.00616 0.00618 -2.09092 D55 2.16791 0.00003 0.00000 0.00577 0.00579 2.17370 D56 -2.16911 -0.00003 0.00000 0.00639 0.00638 -2.16273 D57 2.01758 0.00000 0.00000 0.00647 0.00648 2.02405 D58 -0.00060 0.00000 0.00000 0.00609 0.00609 0.00549 D59 2.09584 -0.00002 0.00000 0.00669 0.00667 2.10250 D60 -0.00067 0.00000 0.00000 0.00677 0.00677 0.00610 D61 -2.01884 0.00000 0.00000 0.00638 0.00638 -2.01246 D62 2.06898 0.00016 0.00000 0.13669 0.13627 2.20524 D63 -2.09942 0.00019 0.00000 0.13555 0.13594 -1.96348 D64 -0.01499 0.00011 0.00000 0.13957 0.13948 0.12448 D65 -2.06931 -0.00016 0.00000 -0.13340 -0.13297 -2.20228 D66 2.09916 -0.00019 0.00000 -0.13299 -0.13337 1.96579 D67 0.01473 -0.00010 0.00000 -0.13699 -0.13689 -0.12216 D68 -0.00022 0.00000 0.00000 0.00242 0.00242 0.00220 D69 1.77232 -0.00015 0.00000 -0.00304 -0.00306 1.76926 D70 -1.94848 -0.00017 0.00000 0.01159 0.01137 -1.93711 D71 -1.77187 0.00014 0.00000 -0.00136 -0.00134 -1.77321 D72 0.00068 0.00000 0.00000 -0.00683 -0.00682 -0.00615 D73 2.56306 -0.00003 0.00000 0.00781 0.00761 2.57067 D74 1.94781 0.00018 0.00000 -0.00481 -0.00459 1.94323 D75 -2.56283 0.00003 0.00000 -0.01028 -0.01007 -2.57290 D76 -0.00044 0.00001 0.00000 0.00436 0.00437 0.00392 D77 1.97726 0.00013 0.00000 0.08159 0.08143 2.05870 D78 -0.00894 0.00006 0.00000 0.08298 0.08288 0.07395 D79 -2.64590 0.00005 0.00000 0.08118 0.08128 -2.56462 D80 -1.97701 -0.00013 0.00000 -0.08419 -0.08401 -2.06102 D81 0.00964 -0.00007 0.00000 -0.08987 -0.08975 -0.08011 D82 2.64557 -0.00005 0.00000 -0.07781 -0.07787 2.56771 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301756 0.001800 NO RMS Displacement 0.039485 0.001200 NO Predicted change in Energy=-9.058328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096736 1.367309 0.357923 2 1 0 0.961000 2.446375 0.303822 3 6 0 0.759323 0.706311 1.524954 4 1 0 0.288479 1.247193 2.342246 5 6 0 0.757261 -0.704984 1.524525 6 1 0 0.284943 -1.245199 2.341367 7 6 0 1.091620 -1.365334 0.355741 8 1 0 0.955083 -2.444315 0.301486 9 6 0 2.116672 0.778997 -0.595116 10 6 0 2.116841 -0.778913 -0.593271 11 1 0 1.958833 1.171217 -1.608870 12 1 0 3.108704 -1.139063 -0.287372 13 1 0 1.964642 -1.173297 -1.606996 14 1 0 3.110447 1.139843 -0.296085 15 6 0 -2.554343 -0.002572 0.196954 16 6 0 -0.711043 -0.690729 -0.910090 17 6 0 -0.713888 0.691569 -0.909802 18 1 0 -2.708278 -0.003930 1.281803 19 1 0 -0.367277 -1.341168 -1.702398 20 1 0 -0.368678 1.345894 -1.698048 21 1 0 -3.526631 -0.002015 -0.323881 22 8 0 -1.803451 1.146031 -0.177860 23 8 0 -1.802801 -1.148804 -0.181808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088915 0.000000 3 C 1.383013 2.135336 0.000000 4 H 2.145984 2.458759 1.087297 0.000000 5 C 2.402207 3.385660 1.411297 2.167815 0.000000 6 H 3.379090 4.270405 2.167939 2.492394 1.087266 7 C 2.732649 3.814300 2.401915 3.378837 1.383443 8 H 3.814672 4.890694 3.385505 4.270398 2.135469 9 C 1.514815 2.218968 2.518408 3.491360 2.922855 10 C 2.559619 3.541642 2.921579 4.008151 2.517734 11 H 2.156372 2.506011 3.387597 4.290359 3.844746 12 H 3.278158 4.221079 3.494213 4.534620 3.000113 13 H 3.326988 4.214327 3.846406 4.925933 3.388733 14 H 2.129436 2.585931 3.005314 3.864688 3.500784 15 C 3.902930 4.285603 3.639572 3.774365 3.636282 16 C 3.018517 3.756426 3.169092 3.915646 2.843144 17 C 2.311301 2.712466 2.845805 3.448083 3.168688 18 H 4.148733 4.519297 3.547933 3.416197 3.544059 19 H 3.704606 4.487173 3.984621 4.846522 3.475967 20 H 2.524859 2.643214 3.474075 4.094578 3.982312 21 H 4.869849 5.150481 4.721157 4.819110 4.718315 22 O 2.957552 3.092749 3.108174 3.276788 3.589097 23 O 3.876783 4.560674 3.594297 4.060186 3.108450 6 7 8 9 10 6 H 0.000000 7 C 2.146596 0.000000 8 H 2.459285 1.088937 0.000000 9 C 4.009431 2.559887 3.541600 0.000000 10 C 3.490756 1.515121 2.218972 1.557912 0.000000 11 H 4.923956 3.323529 4.210587 1.098383 2.204408 12 H 3.859425 2.129183 2.586218 2.181236 1.098670 13 H 4.291402 2.156706 2.505394 2.204193 1.098336 14 H 4.541811 3.282751 4.224792 1.098734 2.181100 15 C 3.768842 3.895560 4.276577 4.801730 4.800742 16 C 3.445490 2.303696 2.705357 3.202386 2.846942 17 C 3.913928 3.015346 3.753192 2.849341 3.205548 18 H 3.409222 4.141285 4.509625 5.236024 5.234336 19 H 4.097150 2.522875 2.642181 3.448359 2.777973 20 H 4.843331 3.701524 4.485104 2.777552 3.451542 21 H 4.814265 4.863000 5.142146 5.703544 5.703062 22 O 4.052885 3.869512 4.553007 3.959316 4.387102 23 O 3.276336 2.951867 3.085101 4.387427 3.958499 11 12 13 14 15 11 H 0.000000 12 H 2.899302 0.000000 13 H 2.344522 1.746843 0.000000 14 H 1.746598 2.278923 2.895164 0.000000 15 C 5.000754 5.796231 5.004605 5.799831 0.000000 16 C 3.329170 3.896056 2.806749 4.281563 2.257624 17 C 2.803961 4.283789 3.337414 3.899120 2.256993 18 H 5.614169 6.130915 5.616829 6.136408 1.095717 19 H 3.425144 3.758403 2.339900 4.497521 3.191025 20 H 2.335760 4.500800 3.434967 3.756630 3.191633 21 H 5.754823 6.732153 5.759546 6.734642 1.103002 22 O 4.025321 5.418756 4.649757 4.915324 1.422538 23 O 4.644232 4.912649 4.028075 5.421344 1.422015 16 17 18 19 20 16 C 0.000000 17 C 1.382302 0.000000 18 H 3.043853 3.043755 0.000000 19 H 1.081202 2.209156 4.021685 0.000000 20 H 2.210413 1.081037 4.021848 2.687066 0.000000 21 H 2.957279 2.955653 1.802201 3.697993 3.698358 22 O 2.259028 1.389036 2.066819 3.251611 2.099878 23 O 1.390023 2.258911 2.067072 2.099982 3.252569 21 22 23 21 H 0.000000 22 O 2.075736 0.000000 23 O 2.075307 2.294839 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103947 1.366947 0.287392 2 1 0 0.967431 2.446035 0.235737 3 6 0 0.812616 0.709592 1.468805 4 1 0 0.375415 1.253322 2.302728 5 6 0 0.808874 -0.701696 1.472402 6 1 0 0.368908 -1.239056 2.308955 7 6 0 1.095526 -1.365683 0.293052 8 1 0 0.955659 -2.444631 0.247306 9 6 0 2.084326 0.774707 -0.703956 10 6 0 2.082731 -0.783191 -0.697766 11 1 0 1.886602 1.164345 -1.711693 12 1 0 3.085591 -1.143779 -0.430701 13 1 0 1.889717 -1.180160 -1.703501 14 1 0 3.089671 1.135090 -0.445845 15 6 0 -2.552261 0.001340 0.276134 16 6 0 -0.755441 -0.692231 -0.901687 17 6 0 -0.756642 0.690066 -0.905147 18 1 0 -2.662763 0.003159 1.366263 19 1 0 -0.444348 -1.345285 -1.705265 20 1 0 -0.442407 1.341779 -1.708371 21 1 0 -3.544566 0.001721 -0.205471 22 8 0 -1.815578 1.147940 -0.131566 23 8 0 -1.817792 -1.146896 -0.129124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400022 0.9974934 0.9283932 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 648.5645415813 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001396 -0.000521 0.000539 Ang= 0.18 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) = -500.490424116 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -0.000054931 0.000080126 0.000065864 2 1 -0.000007886 -0.000006252 0.000004920 3 6 0.000121027 0.000165084 -0.000069180 4 1 -0.000123793 -0.000002121 -0.000058994 5 6 0.000094468 -0.000209068 -0.000204840 6 1 -0.000145050 0.000006512 -0.000065069 7 6 0.000093047 -0.000020906 0.000217968 8 1 -0.000064124 0.000019119 -0.000030328 9 6 -0.000146185 -0.000083669 -0.000062763 10 6 -0.000268071 0.000061872 -0.000071660 11 1 -0.000008986 -0.000022733 0.000008926 12 1 0.000000722 -0.000022586 0.000035389 13 1 -0.000007244 0.000020608 0.000002641 14 1 -0.000012557 0.000024886 0.000031732 15 6 -0.000053101 0.000074837 0.000170572 16 6 -0.000075070 -0.000048944 -0.000688704 17 6 0.000323618 0.000038228 -0.000497399 18 1 0.000089327 -0.000010782 -0.000218967 19 1 0.000221354 0.000008964 0.000111155 20 1 0.000168755 -0.000024658 0.000053441 21 1 0.000222992 0.000012326 -0.000315141 22 8 -0.000332573 0.000440369 0.000784130 23 8 -0.000035738 -0.000501212 0.000796309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796309 RMS 0.000220579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526728 RMS 0.000108480 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00011 0.00025 0.00191 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05189 0.05474 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10037 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12667 0.14567 0.18628 0.18992 Eigenvalues --- 0.23390 0.25508 0.25891 0.25956 0.28655 Eigenvalues --- 0.29607 0.29901 0.30413 0.31513 0.31907 Eigenvalues --- 0.32031 0.32720 0.33947 0.35269 0.35274 Eigenvalues --- 0.35973 0.36063 0.37398 0.38792 0.39098 Eigenvalues --- 0.41534 0.41664 0.43841 Eigenvectors required to have negative eigenvalues: R11 R4 D75 D73 D79 1 -0.56185 -0.56168 0.17482 -0.17468 0.15247 D82 R21 D4 D30 D10 1 -0.15223 0.12434 -0.11768 0.11761 0.11199 RFO step: Lambda0=4.898141739D-09 Lambda=-4.77659787D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06042738 RMS(Int)= 0.02716173 Iteration 2 RMS(Cart)= 0.03651506 RMS(Int)= 0.00373892 Iteration 3 RMS(Cart)= 0.00187554 RMS(Int)= 0.00333463 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00333463 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00333463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05775 -0.00001 0.00000 0.00033 0.00033 2.05808 R2 2.61352 -0.00011 0.00000 0.00219 0.00180 2.61531 R3 2.86258 -0.00007 0.00000 0.00145 0.00222 2.86481 R4 4.36773 -0.00028 0.00000 -0.07350 -0.07376 4.29396 R5 2.05469 0.00001 0.00000 -0.00103 -0.00103 2.05366 R6 2.66697 0.00019 0.00000 -0.00034 -0.00113 2.66583 R7 2.05463 0.00001 0.00000 -0.00054 -0.00054 2.05410 R8 2.61433 -0.00020 0.00000 -0.00445 -0.00481 2.60952 R9 2.05779 -0.00001 0.00000 -0.00009 -0.00009 2.05771 R10 2.86316 -0.00012 0.00000 -0.00297 -0.00224 2.86092 R11 4.35335 -0.00028 0.00000 0.03515 0.03474 4.38810 R12 2.94403 0.00002 0.00000 -0.00045 0.00149 2.94551 R13 2.07564 -0.00001 0.00000 -0.00005 -0.00005 2.07560 R14 2.07631 0.00001 0.00000 -0.00041 -0.00041 2.07590 R15 2.07619 0.00002 0.00000 0.00064 0.00064 2.07683 R16 2.07555 -0.00001 0.00000 0.00037 0.00037 2.07593 R17 2.07060 -0.00023 0.00000 -0.00675 -0.00675 2.06385 R18 2.08437 -0.00005 0.00000 0.00875 0.00875 2.09312 R19 2.68821 0.00002 0.00000 -0.00881 -0.00899 2.67922 R20 2.68722 0.00012 0.00000 -0.00038 -0.00140 2.68582 R21 2.61217 0.00021 0.00000 0.00163 0.00123 2.61340 R22 2.04318 -0.00002 0.00000 -0.00002 -0.00002 2.04316 R23 2.62676 0.00036 0.00000 -0.00058 -0.00085 2.62591 R24 2.04286 0.00000 0.00000 0.00239 0.00239 2.04526 R25 2.62490 0.00053 0.00000 0.01406 0.01482 2.63972 A1 2.07731 0.00001 0.00000 -0.00262 -0.00323 2.07408 A2 2.02365 0.00004 0.00000 -0.00231 -0.00142 2.02222 A3 1.73637 0.00001 0.00000 0.00128 0.00150 1.73787 A4 2.10545 -0.00002 0.00000 -0.00283 -0.00327 2.10218 A5 1.70316 -0.00004 0.00000 0.00177 0.00249 1.70566 A6 1.63968 -0.00005 0.00000 0.01586 0.01484 1.65452 A7 2.09692 -0.00003 0.00000 0.00120 0.00094 2.09786 A8 2.06922 0.00000 0.00000 -0.00349 -0.00299 2.06623 A9 2.09099 0.00002 0.00000 0.00042 0.00007 2.09106 A10 2.09124 0.00000 0.00000 -0.00142 -0.00178 2.08945 A11 2.06829 0.00003 0.00000 0.00331 0.00387 2.07216 A12 2.09733 -0.00004 0.00000 -0.00139 -0.00165 2.09568 A13 2.07687 0.00001 0.00000 0.00124 0.00046 2.07733 A14 2.10362 0.00000 0.00000 0.00879 0.00827 2.11189 A15 1.70653 -0.00003 0.00000 -0.02288 -0.02215 1.68439 A16 2.02322 0.00003 0.00000 0.00186 0.00274 2.02595 A17 1.73622 -0.00002 0.00000 -0.00006 0.00022 1.73644 A18 1.64284 -0.00005 0.00000 -0.00454 -0.00558 1.63726 A19 1.96893 0.00002 0.00000 -0.00027 -0.00058 1.96835 A20 1.92328 0.00000 0.00000 -0.00110 -0.00100 1.92229 A21 1.88621 -0.00003 0.00000 -0.00089 -0.00081 1.88540 A22 1.93713 0.00000 0.00000 -0.00101 -0.00078 1.93636 A23 1.90498 0.00000 0.00000 0.00181 0.00176 1.90674 A24 1.83785 0.00001 0.00000 0.00163 0.00159 1.83944 A25 1.96895 0.00005 0.00000 0.00005 -0.00033 1.96862 A26 1.88558 -0.00005 0.00000 0.00218 0.00230 1.88788 A27 1.92342 0.00000 0.00000 -0.00095 -0.00084 1.92258 A28 1.90523 -0.00001 0.00000 -0.00037 -0.00040 1.90483 A29 1.93688 -0.00001 0.00000 0.00066 0.00091 1.93779 A30 1.83835 0.00002 0.00000 -0.00163 -0.00169 1.83666 A31 1.92163 0.00023 0.00000 0.00750 0.00722 1.92885 A32 1.91349 -0.00014 0.00000 -0.00149 0.00363 1.91712 A33 1.91449 -0.00014 0.00000 -0.00962 -0.00449 1.91000 A34 1.91822 -0.00018 0.00000 0.00515 0.00906 1.92727 A35 1.91825 -0.00017 0.00000 0.00499 0.00897 1.92722 A36 1.87726 0.00041 0.00000 -0.00691 -0.02537 1.85189 A37 1.86955 0.00000 0.00000 -0.01308 -0.01275 1.85680 A38 1.54849 -0.00003 0.00000 -0.02036 -0.02053 1.52796 A39 1.80309 -0.00022 0.00000 -0.03149 -0.02789 1.77520 A40 2.21729 0.00000 0.00000 0.01377 0.01446 2.23176 A41 1.90479 0.00008 0.00000 0.00006 -0.00670 1.89809 A42 2.02130 0.00005 0.00000 0.02257 0.02508 2.04637 A43 1.86593 0.00002 0.00000 0.01497 0.01501 1.88094 A44 1.54361 -0.00001 0.00000 0.01631 0.01590 1.55951 A45 1.80268 -0.00016 0.00000 -0.02522 -0.02114 1.78153 A46 2.21989 -0.00002 0.00000 -0.00633 -0.00530 2.21459 A47 1.90594 0.00003 0.00000 -0.00985 -0.01545 1.89048 A48 2.02270 0.00006 0.00000 0.01165 0.01469 2.03739 A49 1.86368 -0.00028 0.00000 -0.01616 -0.03742 1.82626 A50 1.86400 -0.00026 0.00000 -0.01882 -0.04220 1.82180 D1 0.08867 0.00004 0.00000 0.01810 0.01804 0.10671 D2 2.98657 -0.00001 0.00000 0.00954 0.00916 2.99573 D3 2.80285 0.00013 0.00000 -0.00296 -0.00267 2.80018 D4 -0.58243 0.00008 0.00000 -0.01152 -0.01155 -0.59398 D5 -1.74931 0.00004 0.00000 0.01627 0.01569 -1.73362 D6 1.14860 -0.00001 0.00000 0.00771 0.00681 1.15541 D7 -3.00718 0.00001 0.00000 0.00213 0.00193 -3.00525 D8 -0.83138 0.00002 0.00000 -0.00023 -0.00028 -0.83166 D9 1.16823 0.00001 0.00000 0.00063 0.00064 1.16887 D10 0.54931 -0.00008 0.00000 0.02264 0.02245 0.57177 D11 2.72511 -0.00007 0.00000 0.02028 0.02025 2.74536 D12 -1.55846 -0.00007 0.00000 0.02115 0.02116 -1.53729 D13 -1.21734 0.00001 0.00000 0.01130 0.01100 -1.20634 D14 0.95846 0.00002 0.00000 0.00894 0.00879 0.96725 D15 2.95808 0.00001 0.00000 0.00981 0.00971 2.96778 D16 -3.11178 0.00000 0.00000 0.00806 0.00954 -3.10224 D17 0.92708 0.00003 0.00000 0.00570 0.00572 0.93281 D18 -1.10202 -0.00002 0.00000 -0.00821 -0.01131 -1.11333 D19 -0.99595 0.00001 0.00000 0.00613 0.00724 -0.98871 D20 3.04291 0.00003 0.00000 0.00378 0.00342 3.04633 D21 1.01381 -0.00002 0.00000 -0.01014 -0.01361 1.00020 D22 1.12691 -0.00003 0.00000 0.00668 0.00736 1.13428 D23 -1.11741 -0.00001 0.00000 0.00433 0.00354 -1.11387 D24 3.13667 -0.00005 0.00000 -0.00958 -0.01349 3.12318 D25 -2.89879 0.00006 0.00000 0.00967 0.00998 -2.88881 D26 -0.00119 0.00001 0.00000 0.01178 0.01177 0.01058 D27 -0.00003 0.00000 0.00000 0.00125 0.00126 0.00123 D28 2.89756 -0.00004 0.00000 0.00336 0.00306 2.90061 D29 -2.98918 0.00002 0.00000 0.00975 0.01014 -2.97904 D30 0.58698 -0.00010 0.00000 -0.02147 -0.02150 0.56548 D31 -1.14945 -0.00002 0.00000 -0.00397 -0.00293 -1.15238 D32 -0.09247 -0.00002 0.00000 0.01187 0.01192 -0.08055 D33 -2.79949 -0.00014 0.00000 -0.01935 -0.01972 -2.81921 D34 1.74726 -0.00006 0.00000 -0.00185 -0.00115 1.74611 D35 -0.55864 0.00009 0.00000 0.03197 0.03221 -0.52643 D36 1.54902 0.00007 0.00000 0.03303 0.03308 1.58210 D37 -2.73423 0.00007 0.00000 0.03180 0.03191 -2.70232 D38 3.00480 -0.00002 0.00000 0.00189 0.00205 3.00685 D39 -1.17073 -0.00004 0.00000 0.00294 0.00292 -1.16781 D40 0.82920 -0.00004 0.00000 0.00171 0.00175 0.83095 D41 1.21358 0.00002 0.00000 0.00395 0.00418 1.21776 D42 -2.96195 0.00000 0.00000 0.00500 0.00505 -2.95689 D43 -0.96201 0.00000 0.00000 0.00377 0.00388 -0.95813 D44 0.99219 0.00000 0.00000 0.01526 0.01419 1.00638 D45 -3.04686 -0.00001 0.00000 0.01948 0.01964 -3.02722 D46 -1.01794 0.00001 0.00000 0.03473 0.03853 -0.97941 D47 3.10846 -0.00001 0.00000 0.01018 0.00873 3.11719 D48 -0.93059 -0.00002 0.00000 0.01440 0.01418 -0.91641 D49 1.09833 0.00001 0.00000 0.02965 0.03307 1.13140 D50 -1.12999 0.00001 0.00000 0.01106 0.01033 -1.11966 D51 1.11414 0.00000 0.00000 0.01527 0.01578 1.12993 D52 -3.14012 0.00003 0.00000 0.03052 0.03467 -3.10545 D53 0.00548 -0.00001 0.00000 -0.03079 -0.03076 -0.02528 D54 -2.09092 0.00003 0.00000 -0.03332 -0.03319 -2.12411 D55 2.17370 0.00002 0.00000 -0.03150 -0.03142 2.14228 D56 -2.16273 -0.00002 0.00000 -0.02836 -0.02842 -2.19115 D57 2.02405 0.00001 0.00000 -0.03089 -0.03084 1.99321 D58 0.00549 0.00000 0.00000 -0.02907 -0.02908 -0.02359 D59 2.10250 -0.00004 0.00000 -0.03085 -0.03095 2.07156 D60 0.00610 0.00000 0.00000 -0.03338 -0.03337 -0.02727 D61 -2.01246 -0.00001 0.00000 -0.03155 -0.03161 -2.04407 D62 2.20524 0.00012 0.00000 0.32548 0.32231 2.52755 D63 -1.96348 0.00020 0.00000 0.33709 0.33955 -1.62393 D64 0.12448 0.00013 0.00000 0.34193 0.34028 0.46477 D65 -2.20228 -0.00015 0.00000 -0.34781 -0.34466 -2.54695 D66 1.96579 -0.00023 0.00000 -0.35413 -0.35649 1.60929 D67 -0.12216 -0.00016 0.00000 -0.35906 -0.35728 -0.47944 D68 0.00220 0.00001 0.00000 -0.01244 -0.01245 -0.01025 D69 1.76926 0.00000 0.00000 0.01895 0.01894 1.78820 D70 -1.93711 0.00017 0.00000 0.01388 0.01182 -1.92528 D71 -1.77321 0.00004 0.00000 0.01925 0.01916 -1.75405 D72 -0.00615 0.00004 0.00000 0.05063 0.05055 0.04440 D73 2.57067 0.00021 0.00000 0.04556 0.04343 2.61411 D74 1.94323 -0.00021 0.00000 -0.05526 -0.05349 1.88974 D75 -2.57290 -0.00022 0.00000 -0.02387 -0.02211 -2.59500 D76 0.00392 -0.00005 0.00000 -0.02894 -0.02922 -0.02530 D77 2.05870 0.00003 0.00000 0.21120 0.20805 2.26675 D78 0.07395 0.00011 0.00000 0.24124 0.23798 0.31193 D79 -2.56462 -0.00009 0.00000 0.17825 0.17658 -2.38804 D80 -2.06102 0.00001 0.00000 -0.19648 -0.19393 -2.25494 D81 -0.08011 -0.00003 0.00000 -0.19568 -0.19299 -0.27310 D82 2.56771 0.00008 0.00000 -0.20562 -0.20522 2.36248 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.638978 0.001800 NO RMS Displacement 0.093687 0.001200 NO Predicted change in Energy=-4.759653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105609 1.360296 0.357174 2 1 0 0.966264 2.439408 0.310119 3 6 0 0.812964 0.700331 1.537921 4 1 0 0.358060 1.237305 2.366022 5 6 0 0.823620 -0.710326 1.538186 6 1 0 0.375336 -1.252406 2.366873 7 6 0 1.137033 -1.371887 0.367296 8 1 0 0.999138 -2.450839 0.316973 9 6 0 2.110347 0.780027 -0.618541 10 6 0 2.113241 -0.778649 -0.626228 11 1 0 1.931282 1.177304 -1.626756 12 1 0 3.120491 -1.138349 -0.373470 13 1 0 1.911938 -1.168228 -1.633443 14 1 0 3.107830 1.142629 -0.335183 15 6 0 -2.606364 0.011578 0.135826 16 6 0 -0.733214 -0.690679 -0.828610 17 6 0 -0.715762 0.692158 -0.825787 18 1 0 -3.046411 0.014345 1.135390 19 1 0 -0.413655 -1.356874 -1.617941 20 1 0 -0.410755 1.339655 -1.637636 21 1 0 -3.399410 0.006878 -0.637414 22 8 0 -1.766705 1.142814 -0.023479 23 8 0 -1.766683 -1.126074 -0.008073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089089 0.000000 3 C 1.383965 2.134336 0.000000 4 H 2.146958 2.457988 1.086752 0.000000 5 C 2.400372 3.383685 1.410698 2.166870 0.000000 6 H 3.376152 4.267192 2.166070 2.489770 1.086982 7 C 2.732382 3.815547 2.401972 3.377808 1.380896 8 H 3.812834 4.890363 3.384560 4.267550 2.133437 9 C 1.515991 2.219208 2.517912 3.491021 2.920324 10 C 2.560759 3.542343 2.926029 4.012267 2.520412 11 H 2.156664 2.505125 3.390180 4.291958 3.847976 12 H 3.291932 4.231824 3.515514 4.558462 3.018816 13 H 3.317553 4.205564 3.841459 4.919029 3.384278 14 H 2.129701 2.585413 2.995089 3.855737 3.487201 15 C 3.955601 4.323009 3.759263 3.906916 3.775255 16 C 2.998976 3.739302 3.150563 3.887631 2.832992 17 C 2.272267 2.678129 2.814993 3.411440 3.150401 18 H 4.433563 4.760627 3.940481 3.821061 3.957845 19 H 3.686768 4.475863 3.961837 4.816354 3.451089 20 H 2.505804 2.626668 3.462714 4.078092 3.976425 21 H 4.807926 5.086662 4.791353 4.965195 4.804332 22 O 2.905578 3.043281 3.047697 3.198948 3.547212 23 O 3.816478 4.503655 3.518584 3.966916 3.045232 6 7 8 9 10 6 H 0.000000 7 C 2.143074 0.000000 8 H 2.455089 1.088892 0.000000 9 C 4.006712 2.559286 3.542382 0.000000 10 C 3.493338 1.513936 2.219702 1.558697 0.000000 11 H 4.926817 3.332483 4.220237 1.098358 2.204522 12 H 3.880511 2.130112 2.588336 2.181884 1.099010 13 H 4.286112 2.155205 2.506475 2.205695 1.098534 14 H 4.528115 3.271132 4.217215 1.098519 2.182939 15 C 3.932653 3.997571 4.369892 4.838073 4.845602 16 C 3.428634 2.322081 2.722420 3.208262 2.854997 17 C 3.894213 3.019367 3.758353 2.835060 3.194739 18 H 3.850916 4.473568 4.807640 5.500427 5.509460 19 H 4.063516 2.519132 2.633750 3.454813 2.775436 20 H 4.834543 3.710507 4.491786 2.776273 3.446841 21 H 4.986005 4.846623 5.128202 5.563770 5.568349 22 O 4.004897 3.861103 4.547542 3.939193 4.371419 23 O 3.200714 2.938179 3.083897 4.363170 3.944190 11 12 13 14 15 11 H 0.000000 12 H 2.889151 0.000000 13 H 2.345621 1.746146 0.000000 14 H 1.747463 2.281334 2.907868 0.000000 15 C 5.005581 5.863325 4.993727 5.844069 0.000000 16 C 3.350513 3.906227 2.805823 4.284637 2.220809 17 C 2.807804 4.274598 3.319360 3.881169 2.227614 18 H 5.810280 6.452600 5.800874 6.427309 1.092143 19 H 3.452660 3.753219 2.333283 4.504869 3.123513 20 H 2.347682 4.495366 3.418245 3.757079 3.119240 21 H 5.546618 6.624977 5.530223 6.612522 1.107631 22 O 4.030731 5.404709 4.633067 4.884491 1.417781 23 O 4.647648 4.900830 4.021922 5.386548 1.421275 16 17 18 19 20 16 C 0.000000 17 C 1.382950 0.000000 18 H 3.115322 3.120508 0.000000 19 H 1.081193 2.217500 4.048762 0.000000 20 H 2.209245 1.082304 4.048803 2.696603 0.000000 21 H 2.762561 2.776159 1.807623 3.425782 3.421813 22 O 2.253449 1.396878 2.062540 3.259063 2.117274 23 O 1.389571 2.253677 2.060526 2.115568 3.251744 21 22 23 21 H 0.000000 22 O 2.081585 0.000000 23 O 2.084574 2.268941 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084531 1.362297 0.296696 2 1 0 0.936941 2.440982 0.268940 3 6 0 0.823156 0.682892 1.473748 4 1 0 0.383566 1.204344 2.319844 5 6 0 0.843249 -0.727505 1.452679 6 1 0 0.417506 -1.284923 2.283075 7 6 0 1.134447 -1.369448 0.265250 8 1 0 1.002664 -2.448480 0.201925 9 6 0 2.070743 0.803601 -0.710019 10 6 0 2.083885 -0.754731 -0.741076 11 1 0 1.866208 1.214487 -1.707882 12 1 0 3.098990 -1.111049 -0.516527 13 1 0 1.862403 -1.130767 -1.749203 14 1 0 3.071948 1.168968 -0.443861 15 6 0 -2.622405 -0.009038 0.139057 16 6 0 -0.766952 -0.683772 -0.877811 17 6 0 -0.758689 0.698961 -0.854706 18 1 0 -3.039681 -0.024154 1.148229 19 1 0 -0.460927 -1.335952 -1.684029 20 1 0 -0.476506 1.360527 -1.663461 21 1 0 -3.432732 -0.007865 -0.616068 22 8 0 -1.794158 1.130302 -0.022229 23 8 0 -1.778614 -1.138510 -0.040756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9677384 0.9966969 0.9246094 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 649.5328271231 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= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.008622 -0.000712 -0.003440 Ang= -1.07 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) = -500.490082153 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 0.000415495 0.000020698 0.000298325 2 1 -0.000103982 -0.000060345 -0.000184839 3 6 0.000082994 0.000258611 -0.000229563 4 1 -0.000197067 -0.000021856 -0.000053509 5 6 0.000302825 0.000051093 0.000894703 6 1 -0.000061137 0.000000876 -0.000022306 7 6 -0.000551609 -0.000429497 -0.000782341 8 1 0.000317977 -0.000036269 0.000044762 9 6 -0.000612276 -0.000333342 -0.000028071 10 6 0.000270952 0.000464219 -0.000004857 11 1 0.000005124 -0.000105854 0.000058596 12 1 -0.000144533 -0.000000752 0.000048759 13 1 -0.000063775 0.000116752 0.000101664 14 1 -0.000046372 -0.000024780 0.000105680 15 6 0.001503368 -0.000654516 0.002685000 16 6 0.004116432 -0.001396705 -0.000062026 17 6 0.000313337 0.001508909 -0.001087124 18 1 0.000638605 0.000276397 0.000531614 19 1 -0.000188603 0.000070781 -0.000254141 20 1 0.000178064 0.000091583 0.000133559 21 1 0.002028527 -0.000213050 0.000154723 22 8 -0.002635368 0.001830089 -0.001079256 23 8 -0.005568977 -0.001413044 -0.001269352 ------------------------------------------------------------------- Cartesian Forces: Max 0.005568977 RMS 0.001122809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002896086 RMS 0.000510696 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00025 0.00176 0.00264 0.00416 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02369 0.02528 0.02831 0.03217 0.03486 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05188 0.05472 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07930 0.08523 0.09185 0.09372 Eigenvalues --- 0.09511 0.09996 0.10655 0.10955 0.11802 Eigenvalues --- 0.11869 0.12557 0.14558 0.18553 0.18962 Eigenvalues --- 0.22737 0.25277 0.25517 0.25887 0.28465 Eigenvalues --- 0.28655 0.29879 0.30408 0.31509 0.31805 Eigenvalues --- 0.31909 0.32729 0.33950 0.35264 0.35271 Eigenvalues --- 0.35972 0.36063 0.36957 0.38789 0.39044 Eigenvalues --- 0.41450 0.41523 0.43837 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D75 D82 1 -0.56328 -0.56047 -0.17534 0.17441 -0.15619 D79 R21 D30 D4 D10 1 0.15402 0.12359 0.11774 -0.11773 0.11206 RFO step: Lambda0=8.050653763D-06 Lambda=-1.34213011D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05140251 RMS(Int)= 0.00315876 Iteration 2 RMS(Cart)= 0.00384601 RMS(Int)= 0.00103263 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00103262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05808 -0.00004 0.00000 -0.00038 -0.00038 2.05769 R2 2.61531 0.00002 0.00000 -0.00215 -0.00231 2.61301 R3 2.86481 -0.00031 0.00000 -0.00295 -0.00269 2.86212 R4 4.29396 -0.00025 0.00000 0.05337 0.05332 4.34728 R5 2.05366 0.00003 0.00000 0.00065 0.00065 2.05431 R6 2.66583 0.00045 0.00000 0.00226 0.00198 2.66781 R7 2.05410 0.00001 0.00000 0.00021 0.00021 2.05431 R8 2.60952 0.00079 0.00000 0.00371 0.00359 2.61311 R9 2.05771 -0.00001 0.00000 0.00004 0.00004 2.05775 R10 2.86092 -0.00001 0.00000 0.00097 0.00119 2.86212 R11 4.38810 -0.00021 0.00000 -0.03063 -0.03077 4.35733 R12 2.94551 -0.00020 0.00000 -0.00291 -0.00229 2.94322 R13 2.07560 -0.00009 0.00000 -0.00025 -0.00025 2.07534 R14 2.07590 -0.00002 0.00000 0.00044 0.00044 2.07634 R15 2.07683 -0.00012 0.00000 -0.00058 -0.00058 2.07625 R16 2.07593 -0.00012 0.00000 -0.00034 -0.00034 2.07559 R17 2.06385 0.00023 0.00000 0.00324 0.00324 2.06709 R18 2.09312 -0.00156 0.00000 -0.00686 -0.00686 2.08626 R19 2.67922 0.00003 0.00000 0.00651 0.00654 2.68575 R20 2.68582 -0.00091 0.00000 -0.00133 -0.00168 2.68414 R21 2.61340 0.00184 0.00000 0.00124 0.00111 2.61451 R22 2.04316 0.00009 0.00000 0.00021 0.00021 2.04337 R23 2.62591 0.00290 0.00000 0.00826 0.00809 2.63399 R24 2.04526 0.00001 0.00000 -0.00168 -0.00168 2.04358 R25 2.63972 0.00125 0.00000 -0.00671 -0.00640 2.63331 A1 2.07408 0.00009 0.00000 0.00356 0.00333 2.07741 A2 2.02222 0.00010 0.00000 0.00131 0.00155 2.02377 A3 1.73787 -0.00017 0.00000 -0.00296 -0.00290 1.73497 A4 2.10218 -0.00016 0.00000 0.00235 0.00218 2.10436 A5 1.70566 0.00019 0.00000 -0.00530 -0.00504 1.70061 A6 1.65452 -0.00011 0.00000 -0.00840 -0.00872 1.64580 A7 2.09786 -0.00007 0.00000 -0.00086 -0.00094 2.09692 A8 2.06623 0.00015 0.00000 0.00238 0.00254 2.06877 A9 2.09106 -0.00007 0.00000 -0.00085 -0.00096 2.09011 A10 2.08945 0.00008 0.00000 0.00093 0.00080 2.09026 A11 2.07216 -0.00014 0.00000 -0.00304 -0.00285 2.06931 A12 2.09568 0.00004 0.00000 0.00069 0.00060 2.09628 A13 2.07733 0.00012 0.00000 0.00056 0.00028 2.07761 A14 2.11189 -0.00029 0.00000 -0.00439 -0.00455 2.10734 A15 1.68439 0.00013 0.00000 0.01323 0.01346 1.69785 A16 2.02595 0.00013 0.00000 -0.00302 -0.00274 2.02322 A17 1.73644 0.00008 0.00000 0.00065 0.00073 1.73717 A18 1.63726 -0.00011 0.00000 0.00319 0.00286 1.64011 A19 1.96835 0.00033 0.00000 0.00128 0.00121 1.96956 A20 1.92229 -0.00004 0.00000 0.00132 0.00134 1.92362 A21 1.88540 -0.00017 0.00000 -0.00077 -0.00075 1.88465 A22 1.93636 -0.00012 0.00000 0.00008 0.00014 1.93650 A23 1.90674 -0.00012 0.00000 -0.00134 -0.00137 1.90537 A24 1.83944 0.00009 0.00000 -0.00076 -0.00077 1.83867 A25 1.96862 0.00012 0.00000 0.00081 0.00070 1.96932 A26 1.88788 -0.00009 0.00000 -0.00133 -0.00130 1.88658 A27 1.92258 -0.00004 0.00000 -0.00041 -0.00038 1.92220 A28 1.90483 -0.00002 0.00000 0.00079 0.00078 1.90561 A29 1.93779 -0.00005 0.00000 -0.00105 -0.00097 1.93682 A30 1.83666 0.00006 0.00000 0.00123 0.00121 1.83787 A31 1.92885 0.00108 0.00000 0.00254 0.00241 1.93126 A32 1.91712 -0.00032 0.00000 -0.00533 -0.00398 1.91314 A33 1.91000 -0.00002 0.00000 0.00352 0.00491 1.91491 A34 1.92727 -0.00134 0.00000 -0.01319 -0.01183 1.91544 A35 1.92722 -0.00155 0.00000 -0.01418 -0.01278 1.91443 A36 1.85189 0.00217 0.00000 0.02751 0.02188 1.87377 A37 1.85680 -0.00002 0.00000 0.01048 0.01062 1.86742 A38 1.52796 0.00033 0.00000 0.01569 0.01566 1.54363 A39 1.77520 0.00043 0.00000 0.01432 0.01529 1.79049 A40 2.23176 -0.00023 0.00000 -0.01005 -0.00994 2.22182 A41 1.89809 -0.00030 0.00000 0.00552 0.00331 1.90140 A42 2.04637 0.00020 0.00000 -0.01617 -0.01541 2.03096 A43 1.88094 -0.00018 0.00000 -0.01195 -0.01197 1.86897 A44 1.55951 0.00020 0.00000 -0.01195 -0.01211 1.54740 A45 1.78153 -0.00008 0.00000 0.00299 0.00435 1.78589 A46 2.21459 -0.00014 0.00000 0.00535 0.00562 2.22021 A47 1.89048 0.00016 0.00000 0.01359 0.01182 1.90231 A48 2.03739 0.00000 0.00000 -0.00732 -0.00653 2.03086 A49 1.82626 -0.00054 0.00000 0.02928 0.02281 1.84907 A50 1.82180 -0.00064 0.00000 0.03548 0.02797 1.84977 D1 0.10671 0.00003 0.00000 -0.01003 -0.01006 0.09665 D2 2.99573 0.00006 0.00000 -0.00721 -0.00734 2.98840 D3 2.80018 0.00014 0.00000 0.00832 0.00841 2.80859 D4 -0.59398 0.00018 0.00000 0.01114 0.01114 -0.58284 D5 -1.73362 0.00009 0.00000 -0.00436 -0.00453 -1.73815 D6 1.15541 0.00012 0.00000 -0.00154 -0.00181 1.15360 D7 -3.00525 0.00005 0.00000 0.00654 0.00647 -2.99878 D8 -0.83166 0.00011 0.00000 0.00858 0.00857 -0.82309 D9 1.16887 0.00010 0.00000 0.00795 0.00795 1.17681 D10 0.57177 -0.00007 0.00000 -0.01184 -0.01190 0.55987 D11 2.74536 -0.00001 0.00000 -0.00980 -0.00980 2.73556 D12 -1.53729 -0.00001 0.00000 -0.01043 -0.01042 -1.54771 D13 -1.20634 -0.00019 0.00000 -0.00089 -0.00101 -1.20734 D14 0.96725 -0.00013 0.00000 0.00115 0.00109 0.96834 D15 2.96778 -0.00013 0.00000 0.00052 0.00047 2.96825 D16 -3.10224 -0.00011 0.00000 -0.00607 -0.00559 -3.10783 D17 0.93281 0.00001 0.00000 -0.00412 -0.00417 0.92864 D18 -1.11333 -0.00004 0.00000 0.00592 0.00497 -1.10835 D19 -0.98871 -0.00001 0.00000 -0.00459 -0.00424 -0.99295 D20 3.04633 0.00011 0.00000 -0.00264 -0.00281 3.04352 D21 1.00020 0.00007 0.00000 0.00740 0.00633 1.00653 D22 1.13428 -0.00016 0.00000 -0.00492 -0.00469 1.12959 D23 -1.11387 -0.00004 0.00000 -0.00297 -0.00326 -1.11712 D24 3.12318 -0.00008 0.00000 0.00707 0.00588 3.12907 D25 -2.88881 -0.00005 0.00000 -0.00545 -0.00535 -2.89416 D26 0.01058 -0.00010 0.00000 -0.01184 -0.01184 -0.00127 D27 0.00123 -0.00001 0.00000 -0.00265 -0.00264 -0.00141 D28 2.90061 -0.00007 0.00000 -0.00904 -0.00913 2.89149 D29 -2.97904 -0.00011 0.00000 -0.00732 -0.00720 -2.98624 D30 0.56548 -0.00002 0.00000 0.01271 0.01271 0.57819 D31 -1.15238 0.00009 0.00000 0.00157 0.00191 -1.15048 D32 -0.08055 -0.00016 0.00000 -0.01370 -0.01369 -0.09423 D33 -2.81921 -0.00007 0.00000 0.00633 0.00622 -2.81298 D34 1.74611 0.00004 0.00000 -0.00481 -0.00458 1.74154 D35 -0.52643 0.00000 0.00000 -0.01397 -0.01390 -0.54033 D36 1.58210 0.00000 0.00000 -0.01338 -0.01337 1.56873 D37 -2.70232 0.00000 0.00000 -0.01288 -0.01285 -2.71517 D38 3.00685 0.00009 0.00000 0.00470 0.00474 3.01159 D39 -1.16781 0.00008 0.00000 0.00529 0.00527 -1.16254 D40 0.83095 0.00009 0.00000 0.00579 0.00579 0.83674 D41 1.21776 0.00003 0.00000 0.00285 0.00293 1.22069 D42 -2.95689 0.00003 0.00000 0.00344 0.00346 -2.95343 D43 -0.95813 0.00003 0.00000 0.00395 0.00398 -0.95415 D44 1.00638 -0.00010 0.00000 -0.00673 -0.00709 0.99930 D45 -3.02722 -0.00023 0.00000 -0.01007 -0.00997 -3.03719 D46 -0.97941 0.00007 0.00000 -0.02245 -0.02119 -1.00060 D47 3.11719 0.00008 0.00000 -0.00251 -0.00300 3.11419 D48 -0.91641 -0.00006 0.00000 -0.00585 -0.00589 -0.92230 D49 1.13140 0.00024 0.00000 -0.01823 -0.01711 1.11429 D50 -1.11966 0.00020 0.00000 -0.00479 -0.00506 -1.12472 D51 1.12993 0.00006 0.00000 -0.00813 -0.00795 1.12198 D52 -3.10545 0.00036 0.00000 -0.02051 -0.01916 -3.12461 D53 -0.02528 0.00005 0.00000 0.01277 0.01277 -0.01251 D54 -2.12411 0.00009 0.00000 0.01338 0.01342 -2.11069 D55 2.14228 0.00006 0.00000 0.01203 0.01205 2.15432 D56 -2.19115 -0.00006 0.00000 0.01002 0.00999 -2.18115 D57 1.99321 -0.00001 0.00000 0.01064 0.01065 2.00386 D58 -0.02359 -0.00005 0.00000 0.00928 0.00927 -0.01432 D59 2.07156 -0.00003 0.00000 0.01169 0.01166 2.08321 D60 -0.02727 0.00001 0.00000 0.01231 0.01231 -0.01496 D61 -2.04407 -0.00002 0.00000 0.01095 0.01093 -2.03314 D62 2.52755 0.00007 0.00000 -0.16351 -0.16440 2.36315 D63 -1.62393 0.00033 0.00000 -0.17257 -0.17169 -1.79563 D64 0.46477 -0.00097 0.00000 -0.18042 -0.18065 0.28412 D65 -2.54695 0.00049 0.00000 0.18422 0.18503 -2.36192 D66 1.60929 0.00016 0.00000 0.18790 0.18707 1.79637 D67 -0.47944 0.00132 0.00000 0.19510 0.19542 -0.28402 D68 -0.01025 -0.00002 0.00000 0.00640 0.00640 -0.00385 D69 1.78820 0.00003 0.00000 -0.01711 -0.01721 1.77099 D70 -1.92528 0.00009 0.00000 0.00230 0.00166 -1.92362 D71 -1.75405 -0.00034 0.00000 -0.01906 -0.01903 -1.77308 D72 0.04440 -0.00029 0.00000 -0.04257 -0.04264 0.00176 D73 2.61411 -0.00024 0.00000 -0.02316 -0.02377 2.59034 D74 1.88974 0.00034 0.00000 0.02988 0.03033 1.92007 D75 -2.59500 0.00038 0.00000 0.00637 0.00672 -2.58828 D76 -0.02530 0.00044 0.00000 0.02578 0.02560 0.00030 D77 2.26675 -0.00136 0.00000 -0.11467 -0.11548 2.15127 D78 0.31193 -0.00142 0.00000 -0.13480 -0.13565 0.17628 D79 -2.38804 -0.00071 0.00000 -0.09291 -0.09338 -2.48142 D80 -2.25494 0.00100 0.00000 0.10285 0.10340 -2.15154 D81 -0.27310 0.00082 0.00000 0.09596 0.09649 -0.17661 D82 2.36248 0.00081 0.00000 0.11694 0.11674 2.47922 Item Value Threshold Converged? Maximum Force 0.002896 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.336114 0.001800 NO RMS Displacement 0.051141 0.001200 NO Predicted change in Energy=-8.587183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104544 1.366053 0.357869 2 1 0 0.965035 2.444631 0.304229 3 6 0 0.782742 0.705329 1.529139 4 1 0 0.313145 1.243888 2.348411 5 6 0 0.787201 -0.706409 1.530061 6 1 0 0.322209 -1.246992 2.350623 7 6 0 1.111613 -1.367292 0.359540 8 1 0 0.976854 -2.446565 0.307147 9 6 0 2.117245 0.780035 -0.603864 10 6 0 2.114447 -0.777436 -0.610154 11 1 0 1.954565 1.177143 -1.614772 12 1 0 3.113040 -1.141387 -0.331764 13 1 0 1.935875 -1.166138 -1.621790 14 1 0 3.112963 1.137847 -0.307605 15 6 0 -2.579264 0.002132 0.175672 16 6 0 -0.717241 -0.693847 -0.872725 17 6 0 -0.715847 0.689689 -0.875386 18 1 0 -2.868547 0.005611 1.230578 19 1 0 -0.387846 -1.350976 -1.665754 20 1 0 -0.386093 1.341774 -1.672570 21 1 0 -3.472550 0.001288 -0.473061 22 8 0 -1.783375 1.145789 -0.104562 23 8 0 -1.786523 -1.143748 -0.100040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088885 0.000000 3 C 1.382745 2.135136 0.000000 4 H 2.145575 2.458744 1.087095 0.000000 5 C 2.402048 3.385756 1.411746 2.167507 0.000000 6 H 3.378034 4.269547 2.167599 2.490898 1.087093 7 C 2.733354 3.815141 2.402473 3.378080 1.382797 8 H 3.815092 4.891211 3.386057 4.269276 2.135329 9 C 1.514566 2.218806 2.517177 3.490826 2.920987 10 C 2.559593 3.541039 2.923800 4.010430 2.519354 11 H 2.156279 2.503650 3.388208 4.290168 3.847139 12 H 3.285865 4.228232 3.507651 4.551076 3.010835 13 H 3.319963 4.205917 3.841935 4.919754 3.385996 14 H 2.128070 2.587590 2.998438 3.860654 3.491055 15 C 3.932418 4.306319 3.691808 3.824760 3.697227 16 C 3.012714 3.750375 3.158575 3.897721 2.834940 17 C 2.300480 2.701237 2.833329 3.429116 3.161395 18 H 4.289274 4.637164 3.729699 3.592499 3.736463 19 H 3.701962 4.485282 3.975677 4.830966 3.465463 20 H 2.518982 2.636204 3.467301 4.082500 3.978507 21 H 4.847970 5.125062 4.755206 4.882238 4.760127 22 O 2.932990 3.067223 3.073750 3.228328 3.565178 23 O 3.855781 4.539930 3.560117 4.013020 3.077751 6 7 8 9 10 6 H 0.000000 7 C 2.145238 0.000000 8 H 2.458319 1.088915 0.000000 9 C 4.007491 2.559385 3.541380 0.000000 10 C 3.492679 1.514567 2.218457 1.557486 0.000000 11 H 4.925990 3.329058 4.216747 1.098224 2.203452 12 H 3.872350 2.129471 2.583600 2.181172 1.098704 13 H 4.288418 2.155352 2.505996 2.203783 1.098356 14 H 4.532322 3.275088 4.217687 1.098751 2.181026 15 C 3.835266 3.941027 4.319650 4.823898 4.822465 16 C 3.431676 2.305799 2.708150 3.206076 2.845064 17 C 3.903259 3.015928 3.754958 2.847507 3.198964 18 H 3.606167 4.299447 4.653279 5.368708 5.369515 19 H 4.079985 2.520012 2.637245 3.456053 2.775737 20 H 4.836267 3.702922 4.486471 2.779277 3.445646 21 H 4.891992 4.856005 5.137890 5.645295 5.642672 22 O 4.023285 3.861595 4.548997 3.949419 4.375778 23 O 3.234681 2.942851 3.082108 4.381116 3.951198 11 12 13 14 15 11 H 0.000000 12 H 2.892016 0.000000 13 H 2.343366 1.746567 0.000000 14 H 1.747031 2.279362 2.901890 0.000000 15 C 5.014174 5.828160 4.998220 5.824504 0.000000 16 C 3.345114 3.894096 2.796996 4.283097 2.247365 17 C 2.813433 4.278872 3.321573 3.896538 2.247171 18 H 5.721094 6.287759 5.708894 6.279047 1.093858 19 H 3.446865 3.752288 2.331476 4.504939 3.166079 20 H 2.347152 4.495307 3.418148 3.761397 3.165539 21 H 5.669190 6.685482 5.650976 6.684917 1.103999 22 O 4.031614 5.409037 4.634631 4.900552 1.421239 23 O 4.655823 4.905041 4.021502 5.408671 1.420386 16 17 18 19 20 16 C 0.000000 17 C 1.383539 0.000000 18 H 3.088890 3.088230 0.000000 19 H 1.081303 2.212822 4.047585 0.000000 20 H 2.212050 1.081414 4.046749 2.692760 0.000000 21 H 2.869612 2.869699 1.807546 3.573028 3.572386 22 O 2.260746 1.393489 2.064026 3.258628 2.109373 23 O 1.393850 2.260309 2.064545 2.109668 3.257588 21 22 23 21 H 0.000000 22 O 2.073399 0.000000 23 O 2.071941 2.289543 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099980 1.366260 0.288279 2 1 0 0.958294 2.444818 0.240214 3 6 0 0.813774 0.703864 1.467813 4 1 0 0.368595 1.241099 2.301461 5 6 0 0.819089 -0.707871 1.466801 6 1 0 0.379186 -1.249776 2.300225 7 6 0 1.108704 -1.367079 0.286252 8 1 0 0.973072 -2.446370 0.236540 9 6 0 2.083783 0.782086 -0.704084 10 6 0 2.081714 -0.775377 -0.712274 11 1 0 1.890681 1.180362 -1.709163 12 1 0 3.088407 -1.139053 -0.464365 13 1 0 1.873167 -1.162919 -1.718606 14 1 0 3.087712 1.140148 -0.437308 15 6 0 -2.586827 0.000264 0.214695 16 6 0 -0.756614 -0.693231 -0.889856 17 6 0 -0.756114 0.690308 -0.890794 18 1 0 -2.844405 0.002236 1.277792 19 1 0 -0.450720 -1.349157 -1.693227 20 1 0 -0.450754 1.343601 -1.696659 21 1 0 -3.499132 -0.000323 -0.407007 22 8 0 -1.800357 1.144770 -0.087779 23 8 0 -1.802022 -1.144772 -0.086083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9515260 0.9975174 0.9262701 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 648.8477014678 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006779 0.001196 0.002651 Ang= 0.85 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) = -500.490575963 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 0.000045600 -0.000024702 0.000089658 2 1 -0.000021551 0.000009926 0.000027608 3 6 -0.000106680 -0.000079544 -0.000014476 4 1 0.000006372 -0.000006756 0.000004217 5 6 0.000007400 0.000022415 -0.000213146 6 1 0.000008048 0.000003625 0.000014430 7 6 -0.000093694 0.000115557 0.000126445 8 1 -0.000033300 -0.000000527 0.000049104 9 6 0.000056341 0.000049039 -0.000000412 10 6 -0.000012699 -0.000068260 0.000003715 11 1 -0.000033771 0.000018613 -0.000014398 12 1 0.000007398 -0.000006465 0.000012839 13 1 0.000028492 -0.000012654 -0.000016565 14 1 0.000005392 0.000008401 -0.000054129 15 6 0.000182591 0.000332481 -0.001018875 16 6 -0.001085463 0.000317658 0.000328149 17 6 -0.000466817 -0.000295895 0.000194366 18 1 0.000146304 -0.000087284 -0.000109979 19 1 0.000023178 0.000009337 0.000024143 20 1 0.000084075 -0.000000696 0.000057276 21 1 -0.000488335 0.000086870 0.000221774 22 8 0.000510366 -0.000341697 0.000128094 23 8 0.001230755 -0.000049439 0.000160163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230755 RMS 0.000277960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000963913 RMS 0.000134389 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00025 0.00187 0.00357 0.00442 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02302 Eigenvalues --- 0.02374 0.02529 0.02832 0.03217 0.03492 Eigenvalues --- 0.03607 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05474 0.07199 0.07205 0.07503 Eigenvalues --- 0.07549 0.07940 0.08524 0.09193 0.09446 Eigenvalues --- 0.09531 0.10091 0.10657 0.10962 0.11803 Eigenvalues --- 0.11867 0.12635 0.14564 0.18602 0.18983 Eigenvalues --- 0.23144 0.25512 0.25793 0.25890 0.28656 Eigenvalues --- 0.29199 0.29885 0.30411 0.31511 0.31910 Eigenvalues --- 0.31972 0.32739 0.33960 0.35267 0.35273 Eigenvalues --- 0.35972 0.36064 0.37269 0.38791 0.39082 Eigenvalues --- 0.41530 0.41596 0.43841 Eigenvectors required to have negative eigenvalues: R4 R11 D75 D73 D82 1 -0.56355 -0.56021 0.17474 -0.17424 -0.15674 D79 R21 D4 D30 D10 1 0.15562 0.12392 -0.11797 0.11730 0.11241 RFO step: Lambda0=4.900436609D-07 Lambda=-2.07430607D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00843300 RMS(Int)= 0.00004773 Iteration 2 RMS(Cart)= 0.00005776 RMS(Int)= 0.00001503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05769 0.00001 0.00000 0.00005 0.00005 2.05775 R2 2.61301 -0.00003 0.00000 -0.00059 -0.00058 2.61243 R3 2.86212 0.00002 0.00000 -0.00040 -0.00040 2.86171 R4 4.34728 -0.00002 0.00000 0.01318 0.01318 4.36046 R5 2.05431 0.00000 0.00000 0.00003 0.00003 2.05434 R6 2.66781 -0.00011 0.00000 -0.00060 -0.00059 2.66723 R7 2.05431 0.00001 0.00000 -0.00004 -0.00004 2.05427 R8 2.61311 -0.00018 0.00000 0.00063 0.00063 2.61374 R9 2.05775 0.00000 0.00000 0.00005 0.00005 2.05780 R10 2.86212 0.00001 0.00000 0.00071 0.00071 2.86282 R11 4.35733 -0.00005 0.00000 -0.01954 -0.01954 4.33779 R12 2.94322 0.00002 0.00000 0.00032 0.00032 2.94354 R13 2.07534 0.00002 0.00000 0.00032 0.00032 2.07566 R14 2.07634 -0.00001 0.00000 0.00005 0.00005 2.07638 R15 2.07625 0.00001 0.00000 -0.00005 -0.00005 2.07620 R16 2.07559 0.00001 0.00000 -0.00016 -0.00016 2.07543 R17 2.06709 -0.00015 0.00000 -0.00048 -0.00048 2.06661 R18 2.08626 0.00027 0.00000 0.00095 0.00095 2.08720 R19 2.68575 -0.00032 0.00000 -0.00078 -0.00078 2.68497 R20 2.68414 0.00009 0.00000 0.00006 0.00006 2.68420 R21 2.61451 -0.00031 0.00000 -0.00035 -0.00036 2.61415 R22 2.04337 -0.00002 0.00000 0.00042 0.00042 2.04379 R23 2.63399 -0.00096 0.00000 -0.00081 -0.00081 2.63318 R24 2.04358 -0.00002 0.00000 -0.00033 -0.00033 2.04324 R25 2.63331 -0.00063 0.00000 -0.00341 -0.00341 2.62990 A1 2.07741 -0.00002 0.00000 -0.00006 -0.00006 2.07735 A2 2.02377 -0.00002 0.00000 0.00023 0.00023 2.02401 A3 1.73497 0.00002 0.00000 0.00085 0.00086 1.73582 A4 2.10436 0.00005 0.00000 0.00345 0.00341 2.10776 A5 1.70061 -0.00008 0.00000 -0.00436 -0.00434 1.69627 A6 1.64580 0.00003 0.00000 -0.00504 -0.00504 1.64076 A7 2.09692 0.00002 0.00000 -0.00056 -0.00056 2.09636 A8 2.06877 -0.00003 0.00000 0.00094 0.00093 2.06970 A9 2.09011 0.00000 0.00000 -0.00002 -0.00002 2.09009 A10 2.09026 -0.00002 0.00000 0.00024 0.00024 2.09050 A11 2.06931 0.00003 0.00000 -0.00118 -0.00119 2.06812 A12 2.09628 -0.00001 0.00000 0.00086 0.00087 2.09715 A13 2.07761 -0.00002 0.00000 -0.00087 -0.00087 2.07674 A14 2.10734 0.00004 0.00000 -0.00321 -0.00326 2.10408 A15 1.69785 -0.00005 0.00000 0.00396 0.00398 1.70183 A16 2.02322 -0.00002 0.00000 0.00014 0.00015 2.02336 A17 1.73717 0.00000 0.00000 -0.00102 -0.00102 1.73615 A18 1.64011 0.00005 0.00000 0.00656 0.00656 1.64667 A19 1.96956 -0.00006 0.00000 -0.00044 -0.00052 1.96904 A20 1.92362 0.00001 0.00000 -0.00107 -0.00104 1.92258 A21 1.88465 0.00003 0.00000 0.00209 0.00212 1.88676 A22 1.93650 0.00003 0.00000 0.00043 0.00045 1.93695 A23 1.90537 0.00002 0.00000 -0.00006 -0.00004 1.90533 A24 1.83867 -0.00002 0.00000 -0.00092 -0.00093 1.83774 A25 1.96932 -0.00002 0.00000 0.00000 -0.00008 1.96924 A26 1.88658 0.00001 0.00000 -0.00147 -0.00144 1.88514 A27 1.92220 0.00000 0.00000 0.00083 0.00086 1.92306 A28 1.90561 0.00001 0.00000 0.00011 0.00014 1.90575 A29 1.93682 0.00001 0.00000 -0.00034 -0.00032 1.93650 A30 1.83787 -0.00001 0.00000 0.00088 0.00087 1.83874 A31 1.93126 -0.00018 0.00000 -0.00173 -0.00173 1.92954 A32 1.91314 -0.00014 0.00000 -0.00180 -0.00179 1.91134 A33 1.91491 -0.00027 0.00000 -0.00212 -0.00212 1.91279 A34 1.91544 0.00025 0.00000 0.00271 0.00271 1.91815 A35 1.91443 0.00037 0.00000 0.00365 0.00366 1.91809 A36 1.87377 -0.00003 0.00000 -0.00068 -0.00070 1.87307 A37 1.86742 -0.00001 0.00000 0.00382 0.00380 1.87123 A38 1.54363 0.00002 0.00000 0.00602 0.00604 1.54967 A39 1.79049 -0.00026 0.00000 -0.00375 -0.00374 1.78676 A40 2.22182 -0.00002 0.00000 -0.00336 -0.00338 2.21844 A41 1.90140 0.00019 0.00000 -0.00029 -0.00029 1.90111 A42 2.03096 -0.00007 0.00000 -0.00007 -0.00008 2.03089 A43 1.86897 0.00004 0.00000 -0.00353 -0.00355 1.86542 A44 1.54740 -0.00001 0.00000 -0.00640 -0.00638 1.54102 A45 1.78589 -0.00017 0.00000 -0.00007 -0.00005 1.78584 A46 2.22021 0.00002 0.00000 0.00300 0.00297 2.22318 A47 1.90231 0.00005 0.00000 0.00031 0.00029 1.90260 A48 2.03086 0.00000 0.00000 0.00242 0.00240 2.03327 A49 1.84907 -0.00012 0.00000 -0.00133 -0.00137 1.84770 A50 1.84977 -0.00018 0.00000 -0.00162 -0.00164 1.84813 D1 0.09665 -0.00002 0.00000 -0.00539 -0.00539 0.09126 D2 2.98840 -0.00002 0.00000 -0.00378 -0.00378 2.98462 D3 2.80859 0.00000 0.00000 0.00415 0.00416 2.81276 D4 -0.58284 0.00001 0.00000 0.00576 0.00578 -0.57706 D5 -1.73815 0.00000 0.00000 -0.00372 -0.00374 -1.74189 D6 1.15360 0.00001 0.00000 -0.00211 -0.00212 1.15148 D7 -2.99878 0.00000 0.00000 -0.00934 -0.00933 -3.00811 D8 -0.82309 -0.00001 0.00000 -0.00991 -0.00992 -0.83301 D9 1.17681 -0.00001 0.00000 -0.01041 -0.01040 1.16641 D10 0.55987 -0.00003 0.00000 -0.01850 -0.01850 0.54137 D11 2.73556 -0.00003 0.00000 -0.01908 -0.01909 2.71647 D12 -1.54771 -0.00003 0.00000 -0.01958 -0.01958 -1.56729 D13 -1.20734 0.00003 0.00000 -0.01093 -0.01092 -1.21826 D14 0.96834 0.00003 0.00000 -0.01151 -0.01151 0.95684 D15 2.96825 0.00003 0.00000 -0.01200 -0.01199 2.95626 D16 -3.10783 0.00003 0.00000 -0.00585 -0.00584 -3.11367 D17 0.92864 0.00000 0.00000 -0.00590 -0.00590 0.92274 D18 -1.10835 0.00002 0.00000 -0.00688 -0.00689 -1.11525 D19 -0.99295 0.00000 0.00000 -0.00688 -0.00687 -0.99982 D20 3.04352 -0.00003 0.00000 -0.00693 -0.00693 3.03659 D21 1.00653 -0.00001 0.00000 -0.00792 -0.00792 0.99861 D22 1.12959 0.00004 0.00000 -0.00510 -0.00510 1.12449 D23 -1.11712 0.00002 0.00000 -0.00514 -0.00515 -1.12228 D24 3.12907 0.00004 0.00000 -0.00613 -0.00614 3.12292 D25 -2.89416 -0.00002 0.00000 -0.00038 -0.00038 -2.89454 D26 -0.00127 -0.00001 0.00000 -0.00062 -0.00062 -0.00189 D27 -0.00141 -0.00001 0.00000 0.00115 0.00115 -0.00026 D28 2.89149 0.00000 0.00000 0.00090 0.00091 2.89239 D29 -2.98624 0.00001 0.00000 -0.00313 -0.00313 -2.98937 D30 0.57819 0.00000 0.00000 0.00736 0.00734 0.58553 D31 -1.15048 -0.00003 0.00000 -0.00216 -0.00216 -1.15263 D32 -0.09423 0.00001 0.00000 -0.00347 -0.00347 -0.09770 D33 -2.81298 0.00001 0.00000 0.00701 0.00700 -2.80599 D34 1.74154 -0.00003 0.00000 -0.00250 -0.00249 1.73904 D35 -0.54033 0.00000 0.00000 -0.01989 -0.01989 -0.56022 D36 1.56873 0.00001 0.00000 -0.02076 -0.02076 1.54798 D37 -2.71517 0.00000 0.00000 -0.02008 -0.02007 -2.73524 D38 3.01159 0.00000 0.00000 -0.00952 -0.00953 3.00206 D39 -1.16254 0.00001 0.00000 -0.01039 -0.01039 -1.17293 D40 0.83674 0.00000 0.00000 -0.00971 -0.00971 0.82704 D41 1.22069 -0.00002 0.00000 -0.01176 -0.01178 1.20892 D42 -2.95343 -0.00001 0.00000 -0.01263 -0.01264 -2.96608 D43 -0.95415 -0.00001 0.00000 -0.01196 -0.01196 -0.96611 D44 0.99930 0.00004 0.00000 -0.00651 -0.00652 0.99278 D45 -3.03719 0.00002 0.00000 -0.00706 -0.00705 -3.04424 D46 -1.00060 -0.00006 0.00000 -0.00602 -0.00601 -1.00661 D47 3.11419 0.00000 0.00000 -0.00659 -0.00660 3.10759 D48 -0.92230 -0.00001 0.00000 -0.00714 -0.00712 -0.92942 D49 1.11429 -0.00010 0.00000 -0.00610 -0.00609 1.10820 D50 -1.12472 -0.00001 0.00000 -0.00514 -0.00514 -1.12986 D51 1.12198 -0.00002 0.00000 -0.00569 -0.00567 1.11631 D52 -3.12461 -0.00011 0.00000 -0.00465 -0.00464 -3.12925 D53 -0.01251 0.00001 0.00000 0.02376 0.02375 0.01124 D54 -2.11069 0.00000 0.00000 0.02553 0.02554 -2.08515 D55 2.15432 0.00001 0.00000 0.02460 0.02459 2.17891 D56 -2.18115 0.00003 0.00000 0.02516 0.02517 -2.15598 D57 2.00386 0.00002 0.00000 0.02694 0.02695 2.03081 D58 -0.01432 0.00002 0.00000 0.02600 0.02600 0.01168 D59 2.08321 0.00002 0.00000 0.02607 0.02607 2.10928 D60 -0.01496 0.00002 0.00000 0.02785 0.02785 0.01289 D61 -2.03314 0.00002 0.00000 0.02691 0.02690 -2.00624 D62 2.36315 -0.00017 0.00000 0.00864 0.00864 2.37179 D63 -1.79563 -0.00032 0.00000 0.00707 0.00708 -1.78855 D64 0.28412 0.00025 0.00000 0.01257 0.01258 0.29669 D65 -2.36192 0.00005 0.00000 -0.00462 -0.00462 -2.36654 D66 1.79637 0.00020 0.00000 -0.00347 -0.00346 1.79291 D67 -0.28402 -0.00029 0.00000 -0.00836 -0.00835 -0.29238 D68 -0.00385 -0.00001 0.00000 0.00793 0.00793 0.00409 D69 1.77099 0.00002 0.00000 -0.00220 -0.00222 1.76877 D70 -1.92362 0.00015 0.00000 0.00956 0.00956 -1.91406 D71 -1.77308 -0.00002 0.00000 -0.00179 -0.00177 -1.77484 D72 0.00176 0.00001 0.00000 -0.01192 -0.01192 -0.01016 D73 2.59034 0.00013 0.00000 -0.00016 -0.00015 2.59019 D74 1.92007 -0.00023 0.00000 0.00532 0.00532 1.92539 D75 -2.58828 -0.00020 0.00000 -0.00482 -0.00483 -2.59311 D76 0.00030 -0.00007 0.00000 0.00694 0.00694 0.00724 D77 2.15127 0.00016 0.00000 0.00340 0.00338 2.15465 D78 0.17628 0.00022 0.00000 0.00096 0.00096 0.17724 D79 -2.48142 0.00003 0.00000 0.00835 0.00837 -2.47306 D80 -2.15154 -0.00012 0.00000 -0.00810 -0.00808 -2.15962 D81 -0.17661 -0.00013 0.00000 -0.01199 -0.01199 -0.18860 D82 2.47922 -0.00002 0.00000 -0.00136 -0.00136 2.47786 Item Value Threshold Converged? Maximum Force 0.000964 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.042138 0.001800 NO RMS Displacement 0.008434 0.001200 NO Predicted change in Energy=-1.026186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111957 1.367616 0.359999 2 1 0 0.975029 2.446605 0.307448 3 6 0 0.786791 0.706439 1.529719 4 1 0 0.321710 1.246754 2.350430 5 6 0 0.783091 -0.704991 1.529024 6 1 0 0.315516 -1.244035 2.349103 7 6 0 1.103019 -1.365109 0.356442 8 1 0 0.964782 -2.443943 0.303571 9 6 0 2.114910 0.778505 -0.609691 10 6 0 2.116181 -0.779141 -0.605427 11 1 0 1.937869 1.168846 -1.621006 12 1 0 3.111699 -1.138686 -0.310879 13 1 0 1.951586 -1.174792 -1.616648 14 1 0 3.113775 1.140851 -0.329904 15 6 0 -2.578743 -0.003591 0.173573 16 6 0 -0.714368 -0.690608 -0.872904 17 6 0 -0.718846 0.692735 -0.871685 18 1 0 -2.872030 -0.006576 1.227112 19 1 0 -0.386422 -1.341339 -1.672090 20 1 0 -0.388330 1.350906 -1.663295 21 1 0 -3.471046 -0.001286 -0.477357 22 8 0 -1.781931 1.141946 -0.093970 23 8 0 -1.782005 -1.146688 -0.102342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088912 0.000000 3 C 1.382437 2.134844 0.000000 4 H 2.144974 2.457691 1.087110 0.000000 5 C 2.402180 3.385505 1.411435 2.167231 0.000000 6 H 3.378102 4.268974 2.167450 2.490797 1.087072 7 C 2.732742 3.814177 2.401643 3.377612 1.383133 8 H 3.814816 4.890560 3.385266 4.269007 2.135111 9 C 1.514353 2.218791 2.519160 3.492441 2.923800 10 C 2.559117 3.541329 2.921143 4.007677 2.517640 11 H 2.155463 2.505727 3.386129 4.288397 3.842846 12 H 3.275759 4.219242 3.492490 4.533975 2.999292 13 H 3.328054 4.215486 3.846479 4.925250 3.388413 14 H 2.129475 2.585624 3.010277 3.871826 3.506399 15 C 3.941603 4.318643 3.697309 3.835974 3.692036 16 C 3.015261 3.753585 3.158768 3.900860 2.830520 17 C 2.307456 2.708437 2.834409 3.430994 3.157982 18 H 4.302609 4.654432 3.739911 3.610077 3.733476 19 H 3.703102 4.485604 3.977613 4.835322 3.466962 20 H 2.518900 2.634982 3.462886 4.077375 3.973642 21 H 4.855819 5.135724 4.760084 4.892747 4.755885 22 O 2.937959 3.076378 3.069913 3.226667 3.553114 23 O 3.861412 4.547627 3.563203 4.021227 3.071834 6 7 8 9 10 6 H 0.000000 7 C 2.146046 0.000000 8 H 2.458765 1.088939 0.000000 9 C 4.010355 2.559769 3.541329 0.000000 10 C 3.491098 1.514942 2.218910 1.557653 0.000000 11 H 4.920955 3.320874 4.207510 1.098393 2.204053 12 H 3.860730 2.128704 2.586599 2.181399 1.098675 13 H 4.290536 2.156240 2.504349 2.203634 1.098270 14 H 4.549177 3.285429 4.227317 1.098775 2.181164 15 C 3.827319 3.929700 4.304507 4.822401 4.821891 16 C 3.427575 2.295461 2.697743 3.198810 2.844536 17 C 3.898007 3.010351 3.748943 2.847134 3.205416 18 H 3.598698 4.290069 4.638406 5.372129 5.370038 19 H 4.083158 2.516733 2.635284 3.446606 2.777923 20 H 4.829954 3.698675 4.483341 2.775595 3.453803 21 H 4.885832 4.845338 5.123767 5.641674 5.642567 22 O 4.007592 3.848523 4.534431 3.947585 4.375779 23 O 3.227795 2.929429 3.064714 4.376039 3.947662 11 12 13 14 15 11 H 0.000000 12 H 2.901554 0.000000 13 H 2.343682 1.747054 0.000000 14 H 1.746564 2.279617 2.892852 0.000000 15 C 4.999491 5.822737 5.010038 5.828207 0.000000 16 C 3.324393 3.892998 2.809786 4.278291 2.245663 17 C 2.801125 4.282719 3.342728 3.896578 2.244248 18 H 5.712138 6.281091 5.720050 6.290529 1.093604 19 H 3.421399 3.759097 2.344587 4.496010 3.162644 20 H 2.333696 4.503032 3.443331 3.753238 3.163330 21 H 5.650974 6.682359 5.663924 6.684765 1.104499 22 O 4.021129 5.403328 4.650266 4.901388 1.420825 23 O 4.637403 4.898152 4.029096 5.408630 1.420419 16 17 18 19 20 16 C 0.000000 17 C 1.383350 0.000000 18 H 3.087632 3.087100 0.000000 19 H 1.081526 2.211020 4.045394 0.000000 20 H 2.213323 1.081238 4.045488 2.692260 0.000000 21 H 2.868954 2.865617 1.806671 3.569039 3.569035 22 O 2.259355 1.391683 2.062201 3.256473 2.109164 23 O 1.393421 2.259573 2.062876 2.109420 3.258355 21 22 23 21 H 0.000000 22 O 2.075349 0.000000 23 O 2.074955 2.288649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.109954 1.367303 0.282384 2 1 0 0.973389 2.446296 0.228973 3 6 0 0.818013 0.711970 1.464095 4 1 0 0.378059 1.256809 2.295599 5 6 0 0.811884 -0.699440 1.469902 6 1 0 0.367578 -1.233946 2.305737 7 6 0 1.096251 -1.365389 0.291469 8 1 0 0.954685 -2.444193 0.247550 9 6 0 2.083107 0.772013 -0.713541 10 6 0 2.081844 -0.785599 -0.702260 11 1 0 1.877228 1.158146 -1.721004 12 1 0 3.084936 -1.145651 -0.435323 13 1 0 1.887066 -1.185470 -1.706432 14 1 0 3.090346 1.133770 -0.464726 15 6 0 -2.586955 0.002063 0.210174 16 6 0 -0.755162 -0.693060 -0.887251 17 6 0 -0.757242 0.690281 -0.892168 18 1 0 -2.849306 0.004336 1.271841 19 1 0 -0.451844 -1.347965 -1.692729 20 1 0 -0.448898 1.344292 -1.696077 21 1 0 -3.497911 0.003095 -0.414389 22 8 0 -1.796356 1.144924 -0.085741 23 8 0 -1.800581 -1.143720 -0.083741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528330 0.9986342 0.9271481 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 649.0809294709 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002547 0.000166 0.001063 Ang= 0.32 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) = -500.490582815 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -0.000157094 0.000082896 -0.000105756 2 1 0.000063854 0.000012561 0.000043966 3 6 0.000058591 -0.000019921 0.000107724 4 1 0.000011514 0.000004478 0.000001277 5 6 -0.000058170 -0.000050788 -0.000106238 6 1 -0.000044254 0.000009370 -0.000022138 7 6 0.000145295 0.000058206 0.000127015 8 1 -0.000043586 0.000008483 -0.000021056 9 6 0.000107694 -0.000028437 -0.000011013 10 6 -0.000133574 -0.000037100 -0.000006260 11 1 0.000001897 -0.000009243 0.000013390 12 1 0.000009522 -0.000000696 -0.000009685 13 1 -0.000008502 -0.000000550 -0.000009442 14 1 -0.000019645 0.000009623 0.000006836 15 6 -0.000067379 0.000011426 0.000083437 16 6 -0.000291569 -0.000029074 -0.000331452 17 6 0.000454414 -0.000046997 0.000069048 18 1 -0.000020420 -0.000033934 0.000020194 19 1 0.000055215 -0.000014926 0.000044485 20 1 -0.000034402 -0.000034487 -0.000066289 21 1 0.000038267 0.000017968 -0.000029666 22 8 -0.000315928 0.000018936 0.000073439 23 8 0.000248260 0.000072205 0.000128186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454414 RMS 0.000106769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303917 RMS 0.000039684 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00029 0.00239 0.00365 0.00452 Eigenvalues --- 0.01344 0.01443 0.01500 0.01601 0.02303 Eigenvalues --- 0.02375 0.02529 0.02834 0.03217 0.03510 Eigenvalues --- 0.03609 0.04080 0.04362 0.04647 0.05188 Eigenvalues --- 0.05189 0.05474 0.07200 0.07204 0.07503 Eigenvalues --- 0.07548 0.07943 0.08524 0.09193 0.09445 Eigenvalues --- 0.09539 0.10108 0.10657 0.10962 0.11803 Eigenvalues --- 0.11868 0.12635 0.14565 0.18601 0.18982 Eigenvalues --- 0.23132 0.25513 0.25788 0.25892 0.28656 Eigenvalues --- 0.29188 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31970 0.32743 0.33963 0.35267 0.35272 Eigenvalues --- 0.35972 0.36064 0.37274 0.38791 0.39084 Eigenvalues --- 0.41532 0.41595 0.43841 Eigenvectors required to have negative eigenvalues: R4 R11 D75 D73 D82 1 -0.56401 -0.55965 0.17520 -0.17394 -0.15656 D79 R21 D4 D30 D10 1 0.15566 0.12386 -0.11842 0.11683 0.11258 RFO step: Lambda0=3.017385959D-10 Lambda=-7.89697285D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00285052 RMS(Int)= 0.00001093 Iteration 2 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05775 0.00000 0.00000 0.00010 0.00010 2.05784 R2 2.61243 0.00006 0.00000 0.00111 0.00111 2.61354 R3 2.86171 0.00005 0.00000 0.00070 0.00070 2.86241 R4 4.36046 0.00000 0.00000 -0.01608 -0.01609 4.34437 R5 2.05434 0.00000 0.00000 -0.00010 -0.00010 2.05424 R6 2.66723 0.00001 0.00000 0.00006 0.00005 2.66728 R7 2.05427 0.00000 0.00000 0.00008 0.00008 2.05434 R8 2.61374 -0.00007 0.00000 -0.00115 -0.00115 2.61259 R9 2.05780 0.00000 0.00000 -0.00011 -0.00011 2.05769 R10 2.86282 -0.00006 0.00000 -0.00077 -0.00077 2.86206 R11 4.33779 -0.00004 0.00000 0.01568 0.01568 4.35347 R12 2.94354 0.00002 0.00000 -0.00002 -0.00001 2.94353 R13 2.07566 -0.00002 0.00000 0.00002 0.00002 2.07568 R14 2.07638 -0.00001 0.00000 -0.00021 -0.00021 2.07617 R15 2.07620 0.00001 0.00000 0.00020 0.00020 2.07640 R16 2.07543 0.00001 0.00000 -0.00006 -0.00006 2.07537 R17 2.06661 0.00002 0.00000 0.00006 0.00006 2.06667 R18 2.08720 -0.00001 0.00000 -0.00009 -0.00009 2.08711 R19 2.68497 -0.00001 0.00000 -0.00086 -0.00087 2.68410 R20 2.68420 0.00003 0.00000 0.00078 0.00077 2.68497 R21 2.61415 -0.00004 0.00000 0.00003 0.00004 2.61419 R22 2.04379 -0.00001 0.00000 -0.00039 -0.00039 2.04340 R23 2.63318 -0.00008 0.00000 -0.00169 -0.00168 2.63150 R24 2.04324 0.00002 0.00000 0.00040 0.00040 2.04364 R25 2.62990 0.00030 0.00000 0.00293 0.00293 2.63283 A1 2.07735 0.00000 0.00000 -0.00081 -0.00082 2.07653 A2 2.02401 0.00002 0.00000 -0.00106 -0.00107 2.02294 A3 1.73582 0.00005 0.00000 0.00160 0.00160 1.73743 A4 2.10776 -0.00002 0.00000 -0.00053 -0.00054 2.10722 A5 1.69627 -0.00002 0.00000 0.00286 0.00287 1.69913 A6 1.64076 -0.00001 0.00000 0.00141 0.00141 1.64217 A7 2.09636 0.00000 0.00000 -0.00001 -0.00001 2.09635 A8 2.06970 -0.00002 0.00000 -0.00085 -0.00086 2.06885 A9 2.09009 0.00002 0.00000 0.00022 0.00022 2.09031 A10 2.09050 -0.00002 0.00000 -0.00031 -0.00031 2.09019 A11 2.06812 0.00003 0.00000 0.00089 0.00088 2.06900 A12 2.09715 -0.00001 0.00000 -0.00015 -0.00016 2.09700 A13 2.07674 -0.00001 0.00000 0.00078 0.00077 2.07751 A14 2.10408 0.00003 0.00000 0.00070 0.00069 2.10476 A15 1.70183 -0.00001 0.00000 -0.00338 -0.00338 1.69845 A16 2.02336 0.00000 0.00000 0.00108 0.00108 2.02444 A17 1.73615 -0.00003 0.00000 -0.00129 -0.00129 1.73486 A18 1.64667 -0.00001 0.00000 -0.00137 -0.00137 1.64530 A19 1.96904 -0.00002 0.00000 -0.00016 -0.00016 1.96888 A20 1.92258 0.00000 0.00000 -0.00060 -0.00060 1.92198 A21 1.88676 0.00000 0.00000 0.00026 0.00026 1.88703 A22 1.93695 0.00000 0.00000 -0.00019 -0.00020 1.93675 A23 1.90533 0.00002 0.00000 0.00053 0.00053 1.90586 A24 1.83774 0.00000 0.00000 0.00022 0.00022 1.83796 A25 1.96924 0.00002 0.00000 0.00020 0.00020 1.96944 A26 1.88514 -0.00001 0.00000 -0.00029 -0.00029 1.88485 A27 1.92306 0.00000 0.00000 0.00055 0.00055 1.92362 A28 1.90575 -0.00001 0.00000 -0.00045 -0.00045 1.90530 A29 1.93650 0.00000 0.00000 0.00013 0.00013 1.93663 A30 1.83874 0.00000 0.00000 -0.00021 -0.00021 1.83853 A31 1.92954 0.00002 0.00000 0.00041 0.00041 1.92995 A32 1.91134 0.00003 0.00000 0.00138 0.00138 1.91272 A33 1.91279 0.00001 0.00000 -0.00084 -0.00084 1.91195 A34 1.91815 -0.00001 0.00000 -0.00043 -0.00043 1.91772 A35 1.91809 -0.00001 0.00000 -0.00041 -0.00041 1.91768 A36 1.87307 -0.00004 0.00000 -0.00013 -0.00013 1.87294 A37 1.87123 0.00000 0.00000 -0.00415 -0.00415 1.86708 A38 1.54967 -0.00001 0.00000 -0.00445 -0.00443 1.54524 A39 1.78676 -0.00009 0.00000 -0.00346 -0.00346 1.78330 A40 2.21844 0.00003 0.00000 0.00347 0.00344 2.22187 A41 1.90111 0.00002 0.00000 0.00143 0.00142 1.90253 A42 2.03089 0.00001 0.00000 0.00171 0.00167 2.03256 A43 1.86542 0.00002 0.00000 0.00419 0.00419 1.86961 A44 1.54102 0.00004 0.00000 0.00520 0.00522 1.54623 A45 1.78584 0.00002 0.00000 0.00221 0.00222 1.78805 A46 2.22318 -0.00003 0.00000 -0.00312 -0.00316 2.22002 A47 1.90260 -0.00005 0.00000 -0.00169 -0.00170 1.90090 A48 2.03327 0.00005 0.00000 -0.00143 -0.00146 2.03181 A49 1.84770 -0.00001 0.00000 0.00062 0.00062 1.84832 A50 1.84813 0.00009 0.00000 -0.00045 -0.00044 1.84768 D1 0.09126 0.00002 0.00000 0.00551 0.00551 0.09677 D2 2.98462 0.00000 0.00000 0.00263 0.00263 2.98726 D3 2.81276 0.00001 0.00000 -0.00122 -0.00122 2.81153 D4 -0.57706 -0.00001 0.00000 -0.00410 -0.00410 -0.58116 D5 -1.74189 -0.00002 0.00000 0.00211 0.00211 -1.73978 D6 1.15148 -0.00004 0.00000 -0.00077 -0.00077 1.15071 D7 -3.00811 -0.00002 0.00000 -0.00702 -0.00702 -3.01513 D8 -0.83301 -0.00003 0.00000 -0.00785 -0.00785 -0.84086 D9 1.16641 -0.00003 0.00000 -0.00776 -0.00776 1.15865 D10 0.54137 0.00000 0.00000 -0.00053 -0.00053 0.54084 D11 2.71647 -0.00001 0.00000 -0.00137 -0.00137 2.71511 D12 -1.56729 -0.00001 0.00000 -0.00127 -0.00127 -1.56857 D13 -1.21826 0.00003 0.00000 -0.00468 -0.00468 -1.22294 D14 0.95684 0.00002 0.00000 -0.00551 -0.00552 0.95132 D15 2.95626 0.00002 0.00000 -0.00542 -0.00542 2.95084 D16 -3.11367 0.00000 0.00000 -0.00187 -0.00187 -3.11555 D17 0.92274 0.00002 0.00000 -0.00130 -0.00131 0.92143 D18 -1.11525 -0.00004 0.00000 -0.00120 -0.00120 -1.11645 D19 -0.99982 0.00000 0.00000 -0.00155 -0.00155 -1.00137 D20 3.03659 0.00002 0.00000 -0.00098 -0.00098 3.03560 D21 0.99861 -0.00004 0.00000 -0.00088 -0.00087 0.99773 D22 1.12449 -0.00002 0.00000 -0.00136 -0.00136 1.12314 D23 -1.12228 0.00000 0.00000 -0.00079 -0.00079 -1.12307 D24 3.12292 -0.00006 0.00000 -0.00069 -0.00069 3.12224 D25 -2.89454 0.00003 0.00000 0.00487 0.00487 -2.88967 D26 -0.00189 0.00004 0.00000 0.00674 0.00674 0.00485 D27 -0.00026 0.00001 0.00000 0.00197 0.00197 0.00171 D28 2.89239 0.00002 0.00000 0.00384 0.00384 2.89623 D29 -2.98937 0.00000 0.00000 0.00234 0.00234 -2.98704 D30 0.58553 -0.00004 0.00000 -0.00458 -0.00458 0.58094 D31 -1.15263 -0.00003 0.00000 -0.00103 -0.00103 -1.15366 D32 -0.09770 0.00001 0.00000 0.00420 0.00420 -0.09350 D33 -2.80599 -0.00003 0.00000 -0.00272 -0.00272 -2.80871 D34 1.73904 -0.00003 0.00000 0.00083 0.00083 1.73987 D35 -0.56022 0.00003 0.00000 -0.00009 -0.00009 -0.56031 D36 1.54798 0.00002 0.00000 -0.00072 -0.00072 1.54726 D37 -2.73524 0.00002 0.00000 -0.00083 -0.00083 -2.73607 D38 3.00206 -0.00001 0.00000 -0.00674 -0.00674 2.99532 D39 -1.17293 -0.00002 0.00000 -0.00737 -0.00737 -1.18030 D40 0.82704 -0.00002 0.00000 -0.00748 -0.00748 0.81955 D41 1.20892 0.00002 0.00000 -0.00478 -0.00478 1.20414 D42 -2.96608 0.00001 0.00000 -0.00541 -0.00541 -2.97148 D43 -0.96611 0.00001 0.00000 -0.00552 -0.00552 -0.97163 D44 0.99278 0.00000 0.00000 -0.00136 -0.00135 0.99142 D45 -3.04424 0.00002 0.00000 -0.00025 -0.00025 -3.04448 D46 -1.00661 0.00002 0.00000 0.00016 0.00015 -1.00646 D47 3.10759 -0.00002 0.00000 -0.00180 -0.00180 3.10579 D48 -0.92942 0.00000 0.00000 -0.00069 -0.00069 -0.93011 D49 1.10820 0.00001 0.00000 -0.00029 -0.00029 1.10791 D50 -1.12986 -0.00003 0.00000 -0.00122 -0.00121 -1.13107 D51 1.11631 0.00000 0.00000 -0.00011 -0.00011 1.11621 D52 -3.12925 0.00000 0.00000 0.00029 0.00029 -3.12895 D53 0.01124 -0.00002 0.00000 0.00225 0.00225 0.01349 D54 -2.08515 -0.00001 0.00000 0.00278 0.00278 -2.08237 D55 2.17891 -0.00001 0.00000 0.00322 0.00322 2.18213 D56 -2.15598 -0.00001 0.00000 0.00331 0.00331 -2.15268 D57 2.03081 0.00000 0.00000 0.00384 0.00384 2.03465 D58 0.01168 0.00000 0.00000 0.00429 0.00429 0.01597 D59 2.10928 -0.00002 0.00000 0.00284 0.00284 2.11212 D60 0.01289 -0.00001 0.00000 0.00337 0.00337 0.01626 D61 -2.00624 -0.00001 0.00000 0.00382 0.00382 -2.00242 D62 2.37179 -0.00003 0.00000 -0.00173 -0.00173 2.37006 D63 -1.78855 0.00000 0.00000 -0.00060 -0.00060 -1.78915 D64 0.29669 -0.00005 0.00000 -0.00141 -0.00141 0.29528 D65 -2.36654 -0.00006 0.00000 -0.00400 -0.00400 -2.37053 D66 1.79291 -0.00008 0.00000 -0.00370 -0.00370 1.78920 D67 -0.29238 -0.00004 0.00000 -0.00289 -0.00288 -0.29526 D68 0.00409 0.00002 0.00000 0.00173 0.00173 0.00581 D69 1.76877 0.00006 0.00000 0.01077 0.01076 1.77953 D70 -1.91406 0.00000 0.00000 -0.00206 -0.00205 -1.91612 D71 -1.77484 0.00002 0.00000 0.00952 0.00953 -1.76531 D72 -0.01016 0.00007 0.00000 0.01856 0.01856 0.00840 D73 2.59019 0.00001 0.00000 0.00573 0.00575 2.59594 D74 1.92539 -0.00009 0.00000 -0.00359 -0.00359 1.92180 D75 -2.59311 -0.00004 0.00000 0.00546 0.00544 -2.58767 D76 0.00724 -0.00010 0.00000 -0.00737 -0.00737 -0.00013 D77 2.15465 0.00004 0.00000 0.00045 0.00045 2.15510 D78 0.17724 0.00008 0.00000 0.00618 0.00619 0.18343 D79 -2.47306 -0.00002 0.00000 -0.00599 -0.00598 -2.47904 D80 -2.15962 0.00006 0.00000 0.00018 0.00018 -2.15944 D81 -0.18860 0.00008 0.00000 0.00529 0.00528 -0.18332 D82 2.47786 0.00000 0.00000 -0.00656 -0.00656 2.47130 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.010823 0.001800 NO RMS Displacement 0.002850 0.001200 NO Predicted change in Energy=-3.957634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108803 1.365761 0.358027 2 1 0 0.974379 2.445187 0.306927 3 6 0 0.786651 0.705179 1.529610 4 1 0 0.321937 1.245648 2.350360 5 6 0 0.782447 -0.706278 1.528591 6 1 0 0.313063 -1.245070 2.347855 7 6 0 1.106205 -1.367040 0.358142 8 1 0 0.965739 -2.445461 0.303902 9 6 0 2.112777 0.777267 -0.611561 10 6 0 2.118513 -0.780349 -0.603546 11 1 0 1.932516 1.164460 -1.623527 12 1 0 3.114786 -1.135890 -0.306299 13 1 0 1.957313 -1.179015 -1.614093 14 1 0 3.110760 1.143650 -0.334331 15 6 0 -2.578362 -0.002046 0.174367 16 6 0 -0.716575 -0.687631 -0.876029 17 6 0 -0.716232 0.695720 -0.868933 18 1 0 -2.872163 -0.008270 1.227781 19 1 0 -0.384875 -1.338963 -1.672897 20 1 0 -0.390388 1.353527 -1.663067 21 1 0 -3.470049 0.001284 -0.477322 22 8 0 -1.781857 1.143605 -0.091154 23 8 0 -1.781193 -1.144857 -0.103582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088964 0.000000 3 C 1.383025 2.134907 0.000000 4 H 2.145455 2.457681 1.087059 0.000000 5 C 2.402098 3.385415 1.411464 2.167347 0.000000 6 H 3.377729 4.268574 2.167321 2.490735 1.087112 7 C 2.732802 3.814849 2.401779 3.377891 1.382525 8 H 3.814290 4.890657 3.385405 4.269281 2.134998 9 C 1.514724 2.218452 2.519607 3.492773 2.924197 10 C 2.559282 3.541481 2.920789 4.007233 2.517254 11 H 2.155361 2.506978 3.386181 4.288629 3.841636 12 H 3.274684 4.216812 3.490030 4.530957 2.998532 13 H 3.329431 4.217976 3.847532 4.926493 3.388252 14 H 2.129911 2.582505 3.011315 3.872403 3.509095 15 C 3.936981 4.316074 3.695966 3.834504 3.691193 16 C 3.011863 3.751434 3.160175 3.902008 2.833657 17 C 2.298943 2.702119 2.830505 3.426962 3.155909 18 H 4.300294 4.654387 3.739924 3.610370 3.732811 19 H 3.697467 4.481860 3.975807 4.833880 3.465899 20 H 2.516456 2.633474 3.463953 4.077579 3.975553 21 H 4.850309 5.132314 4.758439 4.891154 4.754793 22 O 2.933775 3.073991 3.068603 3.224493 3.552646 23 O 3.855952 4.544240 3.561428 4.019889 3.070601 6 7 8 9 10 6 H 0.000000 7 C 2.145439 0.000000 8 H 2.458591 1.088883 0.000000 9 C 4.010855 2.559602 3.541150 0.000000 10 C 3.490900 1.514536 2.219223 1.557647 0.000000 11 H 4.919384 3.319381 4.204898 1.098402 2.203913 12 H 3.860843 2.128218 2.589541 2.181141 1.098784 13 H 4.290099 2.156258 2.503160 2.203697 1.098237 14 H 4.552714 3.286537 4.229678 1.098664 2.181468 15 C 3.824853 3.933575 4.306706 4.819937 4.824059 16 C 3.429916 2.303758 2.704143 3.197046 2.849661 17 C 3.895362 3.013630 3.751212 2.841862 3.207022 18 H 3.595818 4.293010 4.639283 5.371208 5.371845 19 H 4.081958 2.519767 2.637467 3.441385 2.778941 20 H 4.830637 3.704938 4.487802 2.775532 3.459855 21 H 4.883336 4.848960 5.125729 5.638095 5.644370 22 O 4.005399 3.853064 4.537262 3.946289 4.379159 23 O 3.225756 2.932511 3.066473 4.372140 3.948486 11 12 13 14 15 11 H 0.000000 12 H 2.902492 0.000000 13 H 2.343625 1.746977 0.000000 14 H 1.746631 2.279716 2.891886 0.000000 15 C 4.994115 5.824824 5.015595 5.825590 0.000000 16 C 3.317631 3.899341 2.817068 4.277326 2.244907 17 C 2.793742 4.283463 3.349289 3.890027 2.245636 18 H 5.708782 6.282395 5.724572 6.289871 1.093636 19 H 3.411725 3.762507 2.348379 4.491614 3.164035 20 H 2.330922 4.508244 3.453675 3.750684 3.162432 21 H 5.643977 6.684495 5.669357 6.680756 1.104452 22 O 4.018105 5.405506 4.657821 4.898657 1.420365 23 O 4.629775 4.900183 4.032275 5.405711 1.420827 16 17 18 19 20 16 C 0.000000 17 C 1.383369 0.000000 18 H 3.087735 3.088665 0.000000 19 H 1.081322 2.212712 4.046144 0.000000 20 H 2.211822 1.081450 4.046073 2.692514 0.000000 21 H 2.866215 2.866899 1.806914 3.569869 3.566352 22 O 2.259265 1.393233 2.062807 3.258315 2.109779 23 O 1.392531 2.260006 2.062661 2.109534 3.257032 21 22 23 21 H 0.000000 22 O 2.074612 0.000000 23 O 2.074983 2.288495 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103927 1.366555 0.284613 2 1 0 0.967853 2.445870 0.235553 3 6 0 0.815908 0.707953 1.466157 4 1 0 0.374993 1.249769 2.299059 5 6 0 0.811976 -0.703504 1.467698 6 1 0 0.366580 -1.240951 2.301116 7 6 0 1.101913 -1.366241 0.289525 8 1 0 0.960168 -2.444778 0.241232 9 6 0 2.079585 0.776544 -0.712566 10 6 0 2.085881 -0.781054 -0.702030 11 1 0 1.870072 1.161953 -1.719568 12 1 0 3.090404 -1.135918 -0.433085 13 1 0 1.895628 -1.181498 -1.706805 14 1 0 3.085085 1.143570 -0.464928 15 6 0 -2.586716 -0.002166 0.209953 16 6 0 -0.755917 -0.689269 -0.892624 17 6 0 -0.755663 0.694093 -0.887931 18 1 0 -2.849949 -0.006612 1.271428 19 1 0 -0.447247 -1.341928 -1.697618 20 1 0 -0.453045 1.350575 -1.692286 21 1 0 -3.496865 -0.000110 -0.415698 22 8 0 -1.798460 1.143152 -0.080455 23 8 0 -1.797670 -1.145328 -0.088942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529124 0.9988492 0.9273244 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 649.1000186911 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001590 0.000132 -0.000806 Ang= -0.20 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) = -500.490583442 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 0.000044864 -0.000018225 0.000125334 2 1 -0.000044556 -0.000010290 -0.000018637 3 6 0.000007590 0.000034116 -0.000134757 4 1 0.000003523 0.000005734 0.000008570 5 6 -0.000032874 0.000031623 0.000109293 6 1 0.000000464 0.000007106 -0.000006220 7 6 -0.000037991 -0.000020669 -0.000099572 8 1 0.000044565 -0.000012634 0.000028769 9 6 -0.000060082 -0.000004553 -0.000010458 10 6 0.000062648 -0.000007815 0.000010690 11 1 0.000036421 0.000004129 -0.000001322 12 1 -0.000002304 -0.000009426 -0.000044307 13 1 -0.000040108 0.000003923 -0.000004683 14 1 0.000003693 -0.000007416 0.000037737 15 6 0.000019998 -0.000102157 -0.000106788 16 6 0.000188458 0.000017434 0.000098807 17 6 -0.000394524 -0.000027993 -0.000056443 18 1 0.000004110 0.000034379 -0.000008819 19 1 -0.000053018 0.000021295 -0.000038237 20 1 0.000054541 0.000009362 0.000036741 21 1 -0.000037865 -0.000030845 0.000015154 22 8 0.000285769 0.000029319 0.000023978 23 8 -0.000053323 0.000053603 0.000035168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394524 RMS 0.000077438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201231 RMS 0.000027260 Search for a saddle point. Step number 9 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00017 0.00329 0.00388 0.00523 Eigenvalues --- 0.01346 0.01443 0.01498 0.01602 0.02303 Eigenvalues --- 0.02388 0.02529 0.02834 0.03216 0.03542 Eigenvalues --- 0.03625 0.04080 0.04362 0.04649 0.05188 Eigenvalues --- 0.05189 0.05475 0.07200 0.07202 0.07504 Eigenvalues --- 0.07546 0.07947 0.08524 0.09195 0.09475 Eigenvalues --- 0.09545 0.10132 0.10658 0.10969 0.11803 Eigenvalues --- 0.11868 0.12645 0.14569 0.18600 0.18982 Eigenvalues --- 0.23131 0.25513 0.25812 0.25893 0.28657 Eigenvalues --- 0.29238 0.29885 0.30411 0.31512 0.31911 Eigenvalues --- 0.31973 0.32748 0.33969 0.35267 0.35272 Eigenvalues --- 0.35974 0.36064 0.37315 0.38792 0.39092 Eigenvalues --- 0.41575 0.41596 0.43841 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D75 D79 1 -0.56175 -0.56165 -0.17523 0.17403 0.15649 D82 R21 D4 D30 D10 1 -0.15577 0.12384 -0.11791 0.11738 0.11321 RFO step: Lambda0=9.184663394D-09 Lambda=-7.38629168D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01290882 RMS(Int)= 0.00009778 Iteration 2 RMS(Cart)= 0.00012525 RMS(Int)= 0.00002624 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05784 0.00000 0.00000 -0.00011 -0.00011 2.05773 R2 2.61354 -0.00010 0.00000 -0.00016 -0.00016 2.61338 R3 2.86241 0.00000 0.00000 -0.00002 -0.00001 2.86240 R4 4.34437 0.00001 0.00000 0.00123 0.00123 4.34560 R5 2.05424 0.00001 0.00000 0.00005 0.00005 2.05430 R6 2.66728 0.00000 0.00000 0.00003 0.00003 2.66731 R7 2.05434 -0.00001 0.00000 0.00000 0.00000 2.05434 R8 2.61259 0.00008 0.00000 0.00020 0.00020 2.61280 R9 2.05769 0.00001 0.00000 0.00010 0.00010 2.05779 R10 2.86206 0.00001 0.00000 0.00004 0.00004 2.86210 R11 4.35347 -0.00001 0.00000 0.00083 0.00082 4.35430 R12 2.94353 0.00000 0.00000 -0.00004 -0.00003 2.94350 R13 2.07568 0.00000 0.00000 -0.00028 -0.00028 2.07540 R14 2.07617 0.00001 0.00000 0.00009 0.00009 2.07627 R15 2.07640 -0.00001 0.00000 -0.00010 -0.00010 2.07630 R16 2.07537 0.00001 0.00000 0.00031 0.00031 2.07567 R17 2.06667 -0.00001 0.00000 0.00008 0.00008 2.06676 R18 2.08711 0.00002 0.00000 -0.00017 -0.00017 2.08695 R19 2.68410 0.00006 0.00000 -0.00074 -0.00073 2.68338 R20 2.68497 -0.00008 0.00000 0.00105 0.00107 2.68605 R21 2.61419 -0.00003 0.00000 -0.00002 -0.00005 2.61414 R22 2.04340 0.00000 0.00000 0.00005 0.00005 2.04345 R23 2.63150 0.00000 0.00000 -0.00102 -0.00102 2.63048 R24 2.04364 0.00000 0.00000 -0.00013 -0.00013 2.04351 R25 2.63283 -0.00020 0.00000 0.00012 0.00011 2.63294 A1 2.07653 -0.00001 0.00000 0.00085 0.00085 2.07738 A2 2.02294 0.00000 0.00000 0.00116 0.00120 2.02414 A3 1.73743 -0.00002 0.00000 -0.00310 -0.00308 1.73434 A4 2.10722 0.00001 0.00000 -0.00314 -0.00318 2.10405 A5 1.69913 0.00000 0.00000 0.00197 0.00199 1.70112 A6 1.64217 0.00000 0.00000 0.00370 0.00367 1.64584 A7 2.09635 -0.00002 0.00000 0.00089 0.00090 2.09725 A8 2.06885 0.00003 0.00000 -0.00042 -0.00045 2.06839 A9 2.09031 -0.00001 0.00000 0.00015 0.00017 2.09047 A10 2.09019 0.00001 0.00000 -0.00008 -0.00007 2.09012 A11 2.06900 -0.00003 0.00000 0.00045 0.00042 2.06942 A12 2.09700 0.00002 0.00000 -0.00077 -0.00075 2.09625 A13 2.07751 0.00000 0.00000 -0.00058 -0.00058 2.07693 A14 2.10476 0.00000 0.00000 0.00293 0.00289 2.10765 A15 1.69845 -0.00002 0.00000 -0.00084 -0.00082 1.69763 A16 2.02444 -0.00001 0.00000 -0.00128 -0.00124 2.02320 A17 1.73486 0.00002 0.00000 0.00254 0.00255 1.73741 A18 1.64530 0.00001 0.00000 -0.00421 -0.00425 1.64106 A19 1.96888 0.00002 0.00000 0.00046 0.00032 1.96920 A20 1.92198 0.00000 0.00000 0.00134 0.00139 1.92336 A21 1.88703 -0.00001 0.00000 -0.00196 -0.00192 1.88510 A22 1.93675 -0.00001 0.00000 -0.00021 -0.00017 1.93658 A23 1.90586 -0.00001 0.00000 -0.00043 -0.00039 1.90548 A24 1.83796 0.00000 0.00000 0.00075 0.00073 1.83868 A25 1.96944 -0.00003 0.00000 -0.00021 -0.00035 1.96909 A26 1.88485 0.00002 0.00000 0.00178 0.00182 1.88667 A27 1.92362 0.00000 0.00000 -0.00127 -0.00122 1.92240 A28 1.90530 0.00001 0.00000 0.00021 0.00026 1.90556 A29 1.93663 0.00001 0.00000 0.00025 0.00029 1.93692 A30 1.83853 -0.00001 0.00000 -0.00074 -0.00076 1.83778 A31 1.92995 -0.00002 0.00000 -0.00031 -0.00031 1.92963 A32 1.91272 -0.00004 0.00000 0.00069 0.00069 1.91341 A33 1.91195 0.00000 0.00000 -0.00074 -0.00074 1.91121 A34 1.91772 0.00005 0.00000 -0.00036 -0.00036 1.91737 A35 1.91768 0.00001 0.00000 0.00011 0.00012 1.91780 A36 1.87294 0.00000 0.00000 0.00064 0.00063 1.87357 A37 1.86708 0.00002 0.00000 -0.00022 -0.00029 1.86679 A38 1.54524 0.00002 0.00000 -0.00273 -0.00271 1.54253 A39 1.78330 -0.00001 0.00000 0.00582 0.00585 1.78914 A40 2.22187 -0.00001 0.00000 -0.00060 -0.00061 2.22127 A41 1.90253 -0.00001 0.00000 -0.00012 -0.00011 1.90242 A42 2.03256 0.00001 0.00000 -0.00044 -0.00044 2.03213 A43 1.86961 -0.00002 0.00000 0.00018 0.00012 1.86973 A44 1.54623 0.00000 0.00000 0.00141 0.00143 1.54766 A45 1.78805 -0.00006 0.00000 -0.00279 -0.00275 1.78530 A46 2.22002 0.00000 0.00000 0.00044 0.00043 2.22045 A47 1.90090 0.00005 0.00000 0.00075 0.00075 1.90165 A48 2.03181 -0.00001 0.00000 -0.00079 -0.00078 2.03102 A49 1.84832 -0.00002 0.00000 0.00081 0.00077 1.84909 A50 1.84768 -0.00003 0.00000 0.00068 0.00066 1.84834 D1 0.09677 -0.00002 0.00000 -0.00190 -0.00189 0.09487 D2 2.98726 -0.00001 0.00000 0.00087 0.00088 2.98813 D3 2.81153 0.00000 0.00000 -0.00459 -0.00457 2.80696 D4 -0.58116 0.00001 0.00000 -0.00182 -0.00180 -0.58296 D5 -1.73978 0.00001 0.00000 0.00031 0.00029 -1.73949 D6 1.15071 0.00001 0.00000 0.00308 0.00306 1.15377 D7 -3.01513 0.00002 0.00000 0.02020 0.02021 -2.99492 D8 -0.84086 0.00002 0.00000 0.02128 0.02127 -0.81959 D9 1.15865 0.00002 0.00000 0.02179 0.02180 1.18045 D10 0.54084 0.00000 0.00000 0.02284 0.02284 0.56368 D11 2.71511 0.00001 0.00000 0.02393 0.02391 2.73902 D12 -1.56857 0.00000 0.00000 0.02444 0.02444 -1.54413 D13 -1.22294 0.00000 0.00000 0.01882 0.01884 -1.20410 D14 0.95132 0.00001 0.00000 0.01991 0.01991 0.97123 D15 2.95084 0.00000 0.00000 0.02041 0.02044 2.97128 D16 -3.11555 0.00000 0.00000 0.01314 0.01312 -3.10243 D17 0.92143 0.00000 0.00000 0.01210 0.01210 0.93352 D18 -1.11645 0.00002 0.00000 0.01281 0.01280 -1.10365 D19 -1.00137 -0.00001 0.00000 0.01378 0.01377 -0.98760 D20 3.03560 -0.00001 0.00000 0.01274 0.01275 3.04835 D21 0.99773 0.00001 0.00000 0.01346 0.01345 1.01118 D22 1.12314 -0.00001 0.00000 0.01163 0.01158 1.13472 D23 -1.12307 0.00000 0.00000 0.01059 0.01056 -1.11251 D24 3.12224 0.00002 0.00000 0.01130 0.01126 3.13350 D25 -2.88967 0.00000 0.00000 -0.00676 -0.00676 -2.89643 D26 0.00485 -0.00001 0.00000 -0.00865 -0.00865 -0.00380 D27 0.00171 0.00000 0.00000 -0.00389 -0.00389 -0.00218 D28 2.89623 0.00000 0.00000 -0.00578 -0.00578 2.89045 D29 -2.98704 -0.00001 0.00000 0.00131 0.00131 -2.98572 D30 0.58094 0.00000 0.00000 -0.00120 -0.00123 0.57972 D31 -1.15366 0.00000 0.00000 0.00364 0.00366 -1.15000 D32 -0.09350 -0.00001 0.00000 -0.00049 -0.00049 -0.09399 D33 -2.80871 0.00000 0.00000 -0.00300 -0.00303 -2.81173 D34 1.73987 0.00000 0.00000 0.00184 0.00186 1.74173 D35 -0.56031 0.00001 0.00000 0.02230 0.02230 -0.53801 D36 1.54726 0.00001 0.00000 0.02365 0.02364 1.57090 D37 -2.73607 0.00002 0.00000 0.02309 0.02311 -2.71296 D38 2.99532 0.00002 0.00000 0.01973 0.01972 3.01504 D39 -1.18030 0.00002 0.00000 0.02108 0.02107 -1.15924 D40 0.81955 0.00002 0.00000 0.02052 0.02053 0.84008 D41 1.20414 -0.00001 0.00000 0.01928 0.01925 1.22339 D42 -2.97148 -0.00001 0.00000 0.02063 0.02060 -2.95088 D43 -0.97163 0.00000 0.00000 0.02007 0.02007 -0.95156 D44 0.99142 -0.00001 0.00000 0.01330 0.01330 1.00473 D45 -3.04448 -0.00001 0.00000 0.01160 0.01160 -3.03289 D46 -1.00646 0.00001 0.00000 0.01099 0.01099 -0.99547 D47 3.10579 0.00000 0.00000 0.01310 0.01312 3.11891 D48 -0.93011 0.00000 0.00000 0.01140 0.01141 -0.91870 D49 1.10791 0.00001 0.00000 0.01079 0.01080 1.11872 D50 -1.13107 -0.00001 0.00000 0.01127 0.01132 -1.11976 D51 1.11621 -0.00001 0.00000 0.00957 0.00961 1.12581 D52 -3.12895 0.00001 0.00000 0.00896 0.00900 -3.11995 D53 0.01349 0.00000 0.00000 -0.03053 -0.03053 -0.01704 D54 -2.08237 -0.00001 0.00000 -0.03279 -0.03278 -2.11515 D55 2.18213 -0.00001 0.00000 -0.03217 -0.03218 2.14995 D56 -2.15268 -0.00001 0.00000 -0.03248 -0.03247 -2.18514 D57 2.03465 -0.00002 0.00000 -0.03474 -0.03471 1.99994 D58 0.01597 -0.00002 0.00000 -0.03411 -0.03411 -0.01815 D59 2.11212 -0.00001 0.00000 -0.03301 -0.03302 2.07910 D60 0.01626 -0.00002 0.00000 -0.03527 -0.03527 -0.01900 D61 -2.00242 -0.00002 0.00000 -0.03464 -0.03467 -2.03709 D62 2.37006 0.00003 0.00000 -0.00978 -0.00977 2.36029 D63 -1.78915 0.00001 0.00000 -0.00995 -0.00995 -1.79910 D64 0.29528 0.00005 0.00000 -0.00965 -0.00964 0.28565 D65 -2.37053 0.00003 0.00000 0.00500 0.00500 -2.36553 D66 1.78920 0.00004 0.00000 0.00579 0.00579 1.79500 D67 -0.29526 -0.00002 0.00000 0.00579 0.00578 -0.28947 D68 0.00581 -0.00001 0.00000 -0.01563 -0.01563 -0.00982 D69 1.77953 -0.00002 0.00000 -0.01339 -0.01341 1.76612 D70 -1.91612 0.00005 0.00000 -0.01285 -0.01287 -1.92898 D71 -1.76531 -0.00004 0.00000 -0.01150 -0.01148 -1.77679 D72 0.00840 -0.00006 0.00000 -0.00926 -0.00926 -0.00086 D73 2.59594 0.00001 0.00000 -0.00872 -0.00872 2.58723 D74 1.92180 -0.00001 0.00000 -0.00911 -0.00909 1.91271 D75 -2.58767 -0.00003 0.00000 -0.00687 -0.00687 -2.59454 D76 -0.00013 0.00004 0.00000 -0.00633 -0.00633 -0.00646 D77 2.15510 0.00001 0.00000 0.00258 0.00254 2.15765 D78 0.18343 -0.00001 0.00000 0.00017 0.00017 0.18360 D79 -2.47904 0.00002 0.00000 0.00234 0.00234 -2.47669 D80 -2.15944 -0.00002 0.00000 0.01051 0.01055 -2.14888 D81 -0.18332 -0.00005 0.00000 0.00970 0.00970 -0.17363 D82 2.47130 0.00001 0.00000 0.01054 0.01054 2.48184 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.059592 0.001800 NO RMS Displacement 0.012911 0.001200 NO Predicted change in Energy=-3.776862D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102476 1.365632 0.358414 2 1 0 0.960708 2.443939 0.304865 3 6 0 0.780675 0.703884 1.529337 4 1 0 0.310469 1.241323 2.348984 5 6 0 0.787980 -0.707579 1.529369 6 1 0 0.325041 -1.249492 2.350239 7 6 0 1.111921 -1.367139 0.358166 8 1 0 0.978515 -2.446610 0.305950 9 6 0 2.117574 0.781466 -0.602153 10 6 0 2.113546 -0.776128 -0.612059 11 1 0 1.957413 1.181140 -1.612484 12 1 0 3.112383 -1.141457 -0.336245 13 1 0 1.933000 -1.162454 -1.624302 14 1 0 3.112823 1.137887 -0.302796 15 6 0 -2.578248 0.005574 0.174461 16 6 0 -0.718448 -0.696024 -0.870111 17 6 0 -0.714430 0.687296 -0.877240 18 1 0 -2.866638 0.012626 1.229411 19 1 0 -0.390758 -1.355889 -1.661637 20 1 0 -0.382042 1.336362 -1.675747 21 1 0 -3.473408 0.001218 -0.472293 22 8 0 -1.782986 1.146975 -0.110333 23 8 0 -1.783372 -1.142131 -0.092574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088904 0.000000 3 C 1.382941 2.135308 0.000000 4 H 2.145949 2.459171 1.087086 0.000000 5 C 2.401717 3.385456 1.411481 2.167488 0.000000 6 H 3.377964 4.269551 2.167293 2.490858 1.087111 7 C 2.732787 3.814450 2.402186 3.377833 1.382633 8 H 3.814618 4.890582 3.385473 4.268621 2.134781 9 C 1.514716 2.219198 2.517254 3.490890 2.920353 10 C 2.559534 3.540991 2.924475 4.011106 2.519432 11 H 2.156245 2.502860 3.388735 4.290603 3.847866 12 H 3.287518 4.230342 3.510347 4.553989 3.011912 13 H 3.318456 4.203939 3.841420 4.919121 3.385797 14 H 2.128512 2.589715 2.997330 3.859511 3.488190 15 C 3.928272 4.299633 3.688589 3.821035 3.698088 16 C 3.012551 3.749601 3.156654 3.895454 2.833190 17 C 2.299593 2.699862 2.833236 3.430144 3.161436 18 H 4.282887 4.627596 3.724337 3.585686 3.736964 19 H 3.703651 4.486902 3.974573 4.829318 3.462983 20 H 2.518424 2.636765 3.467637 4.084981 3.977363 21 H 4.846691 5.121743 4.753681 4.880081 4.761142 22 O 2.931454 3.063064 3.075257 3.231051 3.569013 23 O 3.849725 4.532972 3.551436 4.003277 3.071056 6 7 8 9 10 6 H 0.000000 7 C 2.145081 0.000000 8 H 2.457486 1.088936 0.000000 9 C 4.006817 2.559308 3.541551 0.000000 10 C 3.492568 1.514558 2.218456 1.557631 0.000000 11 H 4.927046 3.330472 4.218910 1.098253 2.203662 12 H 3.872743 2.129551 2.582485 2.181280 1.098732 13 H 4.288366 2.155516 2.507184 2.204014 1.098399 14 H 4.528786 3.273475 4.215977 1.098713 2.181204 15 C 3.839047 3.941501 4.322159 4.822436 4.821059 16 C 3.430139 2.304194 2.706909 3.209019 2.844855 17 C 3.904903 3.013717 3.753315 2.846891 3.195212 18 H 3.610541 4.300203 4.656804 5.365456 5.367996 19 H 4.076621 2.517494 2.633625 3.461578 2.776559 20 H 4.836856 3.698331 4.482089 2.776436 3.438315 21 H 4.894811 4.856676 5.139761 5.646657 5.642505 22 O 4.030042 3.862738 4.551157 3.948399 4.374130 23 O 3.228663 2.938794 3.080342 4.379187 3.948391 11 12 13 14 15 11 H 0.000000 12 H 2.890882 0.000000 13 H 2.343751 1.746561 0.000000 14 H 1.747034 2.279589 2.903434 0.000000 15 C 5.014713 5.827502 4.995117 5.822216 0.000000 16 C 3.351879 3.893416 2.795807 4.285291 2.245490 17 C 2.814819 4.275688 3.314900 3.896266 2.246027 18 H 5.719550 6.287438 5.706226 6.274378 1.093681 19 H 3.457288 3.751619 2.332094 4.510039 3.163850 20 H 2.345452 4.488302 3.406780 3.760116 3.165058 21 H 5.673277 6.685571 5.648938 6.685746 1.104365 22 O 4.030906 5.408566 4.629699 4.899599 1.419981 23 O 4.658453 4.901815 4.019704 5.405127 1.421395 16 17 18 19 20 16 C 0.000000 17 C 1.383345 0.000000 18 H 3.086243 3.086286 0.000000 19 H 1.081349 2.212385 4.044870 0.000000 20 H 2.211971 1.081380 4.045422 2.692302 0.000000 21 H 2.869531 2.871698 1.806681 3.571976 3.575956 22 O 2.259900 1.393292 2.062999 3.257172 2.109273 23 O 1.391990 2.259456 2.062662 2.108797 3.257774 21 22 23 21 H 0.000000 22 O 2.073958 0.000000 23 O 2.075490 2.289175 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096670 1.365039 0.295975 2 1 0 0.951911 2.443442 0.253488 3 6 0 0.810738 0.695450 1.471738 4 1 0 0.364391 1.227002 2.308389 5 6 0 0.819953 -0.715971 1.462623 6 1 0 0.382370 -1.263746 2.293450 7 6 0 1.109807 -1.367658 0.278156 8 1 0 0.976370 -2.446985 0.223100 9 6 0 2.083539 0.788488 -0.698029 10 6 0 2.081329 -0.769017 -0.717666 11 1 0 1.892854 1.194256 -1.700602 12 1 0 3.088421 -1.134531 -0.473992 13 1 0 1.871277 -1.149252 -1.726516 14 1 0 3.086768 1.144556 -0.426149 15 6 0 -2.586050 0.000487 0.212950 16 6 0 -0.757195 -0.691663 -0.890881 17 6 0 -0.755265 0.691680 -0.889374 18 1 0 -2.842942 0.000465 1.276032 19 1 0 -0.452299 -1.346034 -1.695960 20 1 0 -0.447655 1.346263 -1.693289 21 1 0 -3.500045 -0.001185 -0.406915 22 8 0 -1.801158 1.144881 -0.088138 23 8 0 -1.797914 -1.144289 -0.084860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521887 0.9983759 0.9270021 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 649.0214619076 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003212 -0.000207 -0.000628 Ang= -0.38 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) = -500.490581481 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 -0.000038321 -0.000043301 0.000070607 2 1 0.000021070 0.000000466 0.000031757 3 6 0.000037996 0.000051065 -0.000121748 4 1 -0.000015028 -0.000003568 -0.000003665 5 6 -0.000064533 0.000017546 0.000078523 6 1 -0.000016411 0.000002500 -0.000014596 7 6 0.000028252 -0.000060222 -0.000006342 8 1 -0.000007309 -0.000005836 0.000007154 9 6 -0.000050060 0.000014551 -0.000003518 10 6 0.000032592 -0.000004252 -0.000011807 11 1 -0.000016042 -0.000019615 -0.000000587 12 1 -0.000009528 0.000010239 0.000002508 13 1 0.000006289 -0.000012641 -0.000003910 14 1 0.000007262 0.000019620 -0.000009676 15 6 -0.000071081 -0.000395379 -0.000077953 16 6 0.000198772 0.000067495 -0.000183826 17 6 -0.000329165 -0.000057113 0.000006001 18 1 -0.000014080 0.000054844 0.000003644 19 1 0.000067574 0.000010204 0.000010092 20 1 -0.000037471 -0.000018719 -0.000022875 21 1 -0.000054353 -0.000072343 0.000002342 22 8 0.000517661 0.000164655 0.000111358 23 8 -0.000194086 0.000279804 0.000136519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517661 RMS 0.000112139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269385 RMS 0.000046289 Search for a saddle point. Step number 10 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00067 0.00259 0.00403 0.00524 Eigenvalues --- 0.01345 0.01446 0.01494 0.01604 0.02302 Eigenvalues --- 0.02432 0.02539 0.02843 0.03213 0.03550 Eigenvalues --- 0.03638 0.04080 0.04362 0.04659 0.05188 Eigenvalues --- 0.05192 0.05475 0.07191 0.07216 0.07506 Eigenvalues --- 0.07546 0.07947 0.08525 0.09185 0.09522 Eigenvalues --- 0.09667 0.10139 0.10658 0.11004 0.11804 Eigenvalues --- 0.11868 0.12683 0.14573 0.18606 0.18982 Eigenvalues --- 0.23206 0.25514 0.25837 0.25893 0.28657 Eigenvalues --- 0.29336 0.29886 0.30412 0.31512 0.31912 Eigenvalues --- 0.31985 0.32751 0.33973 0.35268 0.35273 Eigenvalues --- 0.35974 0.36065 0.37402 0.38792 0.39109 Eigenvalues --- 0.41576 0.41603 0.43842 Eigenvectors required to have negative eigenvalues: R4 R11 D75 D73 D82 1 -0.56258 -0.56165 0.17525 -0.17315 -0.15769 D79 R21 D4 D30 D10 1 0.15562 0.12359 -0.11784 0.11690 0.11262 RFO step: Lambda0=2.720632570D-08 Lambda=-9.97292329D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00780067 RMS(Int)= 0.00003668 Iteration 2 RMS(Cart)= 0.00004820 RMS(Int)= 0.00001021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05773 0.00000 0.00000 0.00003 0.00003 2.05776 R2 2.61338 -0.00010 0.00000 -0.00039 -0.00039 2.61299 R3 2.86240 -0.00001 0.00000 -0.00021 -0.00021 2.86218 R4 4.34560 -0.00003 0.00000 0.00462 0.00462 4.35022 R5 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R6 2.66731 0.00000 0.00000 -0.00005 -0.00005 2.66726 R7 2.05434 0.00000 0.00000 -0.00007 -0.00007 2.05428 R8 2.61280 0.00005 0.00000 0.00030 0.00031 2.61310 R9 2.05779 0.00001 0.00000 -0.00001 -0.00001 2.05778 R10 2.86210 0.00001 0.00000 0.00020 0.00020 2.86230 R11 4.35430 -0.00002 0.00000 -0.00715 -0.00715 4.34714 R12 2.94350 0.00002 0.00000 0.00005 0.00005 2.94355 R13 2.07540 -0.00001 0.00000 0.00014 0.00014 2.07553 R14 2.07627 0.00001 0.00000 0.00003 0.00003 2.07630 R15 2.07630 -0.00001 0.00000 -0.00002 -0.00002 2.07628 R16 2.07567 0.00001 0.00000 -0.00015 -0.00015 2.07552 R17 2.06676 0.00001 0.00000 -0.00015 -0.00015 2.06661 R18 2.08695 0.00004 0.00000 0.00027 0.00027 2.08722 R19 2.68338 0.00027 0.00000 0.00153 0.00153 2.68491 R20 2.68605 -0.00024 0.00000 -0.00201 -0.00200 2.68404 R21 2.61414 -0.00010 0.00000 0.00004 0.00003 2.61417 R22 2.04345 0.00001 0.00000 0.00011 0.00011 2.04356 R23 2.63048 0.00012 0.00000 0.00190 0.00190 2.63238 R24 2.04351 -0.00001 0.00000 0.00000 0.00000 2.04351 R25 2.63294 -0.00019 0.00000 -0.00102 -0.00103 2.63191 A1 2.07738 -0.00002 0.00000 -0.00042 -0.00042 2.07696 A2 2.02414 0.00000 0.00000 -0.00032 -0.00031 2.02382 A3 1.73434 0.00001 0.00000 0.00182 0.00183 1.73617 A4 2.10405 0.00002 0.00000 0.00223 0.00221 2.10626 A5 1.70112 -0.00002 0.00000 -0.00265 -0.00265 1.69847 A6 1.64584 0.00001 0.00000 -0.00261 -0.00262 1.64322 A7 2.09725 -0.00002 0.00000 -0.00068 -0.00067 2.09658 A8 2.06839 0.00003 0.00000 0.00074 0.00073 2.06912 A9 2.09047 -0.00002 0.00000 -0.00027 -0.00026 2.09021 A10 2.09012 0.00001 0.00000 0.00016 0.00017 2.09029 A11 2.06942 -0.00003 0.00000 -0.00066 -0.00067 2.06875 A12 2.09625 0.00001 0.00000 0.00053 0.00053 2.09678 A13 2.07693 -0.00001 0.00000 0.00008 0.00008 2.07701 A14 2.10765 0.00001 0.00000 -0.00186 -0.00188 2.10577 A15 1.69763 -0.00004 0.00000 0.00125 0.00125 1.69888 A16 2.02320 0.00001 0.00000 0.00040 0.00041 2.02361 A17 1.73741 0.00002 0.00000 -0.00131 -0.00131 1.73611 A18 1.64106 0.00000 0.00000 0.00338 0.00337 1.64443 A19 1.96920 0.00001 0.00000 -0.00005 -0.00011 1.96910 A20 1.92336 0.00000 0.00000 -0.00067 -0.00066 1.92271 A21 1.88510 -0.00001 0.00000 0.00104 0.00106 1.88616 A22 1.93658 -0.00001 0.00000 0.00008 0.00010 1.93668 A23 1.90548 0.00000 0.00000 0.00010 0.00011 1.90559 A24 1.83868 0.00000 0.00000 -0.00048 -0.00049 1.83819 A25 1.96909 -0.00003 0.00000 0.00022 0.00017 1.96927 A26 1.88667 0.00001 0.00000 -0.00095 -0.00094 1.88573 A27 1.92240 0.00000 0.00000 0.00044 0.00046 1.92286 A28 1.90556 0.00001 0.00000 -0.00003 -0.00002 1.90554 A29 1.93692 0.00001 0.00000 -0.00024 -0.00023 1.93669 A30 1.83778 0.00000 0.00000 0.00055 0.00055 1.83832 A31 1.92963 -0.00002 0.00000 0.00029 0.00029 1.92992 A32 1.91341 -0.00004 0.00000 -0.00140 -0.00139 1.91202 A33 1.91121 0.00004 0.00000 0.00129 0.00130 1.91251 A34 1.91737 0.00010 0.00000 0.00055 0.00055 1.91792 A35 1.91780 -0.00001 0.00000 0.00011 0.00011 1.91791 A36 1.87357 -0.00008 0.00000 -0.00087 -0.00089 1.87268 A37 1.86679 0.00004 0.00000 0.00200 0.00198 1.86877 A38 1.54253 0.00000 0.00000 0.00348 0.00349 1.54602 A39 1.78914 -0.00004 0.00000 -0.00365 -0.00364 1.78551 A40 2.22127 0.00001 0.00000 -0.00034 -0.00035 2.22092 A41 1.90242 -0.00006 0.00000 -0.00108 -0.00108 1.90133 A42 2.03213 0.00005 0.00000 0.00017 0.00018 2.03231 A43 1.86973 -0.00001 0.00000 -0.00174 -0.00176 1.86797 A44 1.54766 0.00004 0.00000 -0.00223 -0.00223 1.54544 A45 1.78530 -0.00011 0.00000 -0.00020 -0.00018 1.78512 A46 2.22045 -0.00003 0.00000 0.00060 0.00059 2.22104 A47 1.90165 0.00007 0.00000 0.00026 0.00025 1.90190 A48 2.03102 0.00000 0.00000 0.00154 0.00154 2.03256 A49 1.84909 -0.00002 0.00000 -0.00161 -0.00165 1.84745 A50 1.84834 0.00007 0.00000 -0.00049 -0.00052 1.84782 D1 0.09487 0.00001 0.00000 -0.00031 -0.00031 0.09456 D2 2.98813 0.00000 0.00000 -0.00128 -0.00128 2.98685 D3 2.80696 0.00001 0.00000 0.00350 0.00351 2.81047 D4 -0.58296 0.00001 0.00000 0.00253 0.00254 -0.58042 D5 -1.73949 0.00002 0.00000 -0.00072 -0.00073 -1.74022 D6 1.15377 0.00001 0.00000 -0.00170 -0.00170 1.15207 D7 -2.99492 -0.00002 0.00000 -0.01077 -0.01077 -3.00569 D8 -0.81959 -0.00002 0.00000 -0.01122 -0.01122 -0.83081 D9 1.18045 -0.00002 0.00000 -0.01157 -0.01157 1.16889 D10 0.56368 -0.00002 0.00000 -0.01442 -0.01443 0.54925 D11 2.73902 -0.00002 0.00000 -0.01487 -0.01488 2.72414 D12 -1.54413 -0.00002 0.00000 -0.01522 -0.01522 -1.55935 D13 -1.20410 0.00000 0.00000 -0.01012 -0.01011 -1.21422 D14 0.97123 0.00000 0.00000 -0.01057 -0.01057 0.96067 D15 2.97128 0.00000 0.00000 -0.01092 -0.01091 2.96036 D16 -3.10243 -0.00001 0.00000 -0.00762 -0.00762 -3.11004 D17 0.93352 0.00001 0.00000 -0.00704 -0.00704 0.92649 D18 -1.10365 0.00001 0.00000 -0.00808 -0.00809 -1.11173 D19 -0.98760 -0.00003 0.00000 -0.00832 -0.00831 -0.99591 D20 3.04835 -0.00001 0.00000 -0.00774 -0.00774 3.04062 D21 1.01118 -0.00001 0.00000 -0.00878 -0.00879 1.00240 D22 1.13472 -0.00002 0.00000 -0.00701 -0.00701 1.12771 D23 -1.11251 0.00000 0.00000 -0.00643 -0.00644 -1.11895 D24 3.13350 0.00001 0.00000 -0.00747 -0.00748 3.12602 D25 -2.89643 0.00002 0.00000 0.00326 0.00326 -2.89317 D26 -0.00380 0.00002 0.00000 0.00347 0.00347 -0.00033 D27 -0.00218 0.00001 0.00000 0.00223 0.00223 0.00006 D28 2.89045 0.00001 0.00000 0.00244 0.00244 2.89289 D29 -2.98572 0.00000 0.00000 -0.00165 -0.00165 -2.98737 D30 0.57972 -0.00002 0.00000 0.00195 0.00195 0.58166 D31 -1.15000 0.00000 0.00000 -0.00241 -0.00241 -1.15240 D32 -0.09399 0.00000 0.00000 -0.00150 -0.00150 -0.09549 D33 -2.81173 -0.00002 0.00000 0.00211 0.00210 -2.80964 D34 1.74173 0.00000 0.00000 -0.00226 -0.00225 1.73948 D35 -0.53801 0.00001 0.00000 -0.01385 -0.01385 -0.55186 D36 1.57090 0.00002 0.00000 -0.01440 -0.01440 1.55650 D37 -2.71296 0.00002 0.00000 -0.01403 -0.01403 -2.72699 D38 3.01504 -0.00001 0.00000 -0.01030 -0.01030 3.00474 D39 -1.15924 -0.00001 0.00000 -0.01085 -0.01085 -1.17009 D40 0.84008 0.00000 0.00000 -0.01049 -0.01048 0.82960 D41 1.22339 -0.00003 0.00000 -0.01063 -0.01064 1.21275 D42 -2.95088 -0.00003 0.00000 -0.01118 -0.01119 -2.96207 D43 -0.95156 -0.00003 0.00000 -0.01082 -0.01082 -0.96238 D44 1.00473 -0.00002 0.00000 -0.00778 -0.00778 0.99694 D45 -3.03289 0.00000 0.00000 -0.00645 -0.00644 -3.03933 D46 -0.99547 0.00005 0.00000 -0.00575 -0.00574 -1.00121 D47 3.11891 -0.00003 0.00000 -0.00768 -0.00768 3.11122 D48 -0.91870 -0.00001 0.00000 -0.00635 -0.00635 -0.92505 D49 1.11872 0.00004 0.00000 -0.00565 -0.00564 1.11307 D50 -1.11976 -0.00002 0.00000 -0.00673 -0.00673 -1.12648 D51 1.12581 0.00000 0.00000 -0.00540 -0.00539 1.12043 D52 -3.11995 0.00005 0.00000 -0.00470 -0.00469 -3.12464 D53 -0.01704 0.00001 0.00000 0.01855 0.01855 0.00150 D54 -2.11515 0.00001 0.00000 0.01963 0.01963 -2.09552 D55 2.14995 0.00000 0.00000 0.01912 0.01911 2.16906 D56 -2.18514 0.00001 0.00000 0.01941 0.01942 -2.16572 D57 1.99994 0.00000 0.00000 0.02049 0.02050 2.02044 D58 -0.01815 0.00000 0.00000 0.01998 0.01998 0.00183 D59 2.07910 0.00001 0.00000 0.01989 0.01989 2.09899 D60 -0.01900 0.00000 0.00000 0.02097 0.02097 0.00197 D61 -2.03709 0.00000 0.00000 0.02046 0.02045 -2.01664 D62 2.36029 0.00004 0.00000 0.01322 0.01321 2.37350 D63 -1.79910 0.00006 0.00000 0.01302 0.01303 -1.78607 D64 0.28565 0.00006 0.00000 0.01295 0.01295 0.29859 D65 -2.36553 0.00004 0.00000 -0.00764 -0.00764 -2.37317 D66 1.79500 0.00005 0.00000 -0.00890 -0.00890 1.78609 D67 -0.28947 -0.00003 0.00000 -0.00910 -0.00910 -0.29858 D68 -0.00982 0.00002 0.00000 0.00935 0.00935 -0.00047 D69 1.76612 0.00004 0.00000 0.00517 0.00516 1.77128 D70 -1.92898 0.00012 0.00000 0.01029 0.01029 -1.91870 D71 -1.77679 -0.00002 0.00000 0.00317 0.00318 -1.77361 D72 -0.00086 0.00001 0.00000 -0.00101 -0.00101 -0.00186 D73 2.58723 0.00009 0.00000 0.00411 0.00412 2.59135 D74 1.91271 -0.00004 0.00000 0.00562 0.00562 1.91833 D75 -2.59454 -0.00002 0.00000 0.00144 0.00144 -2.59310 D76 -0.00646 0.00006 0.00000 0.00656 0.00656 0.00011 D77 2.15765 0.00001 0.00000 0.00190 0.00189 2.15953 D78 0.18360 0.00001 0.00000 0.00177 0.00178 0.18538 D79 -2.47669 -0.00001 0.00000 0.00405 0.00406 -2.47264 D80 -2.14888 -0.00003 0.00000 -0.00989 -0.00987 -2.15875 D81 -0.17363 -0.00007 0.00000 -0.01184 -0.01184 -0.18547 D82 2.48184 -0.00001 0.00000 -0.00762 -0.00762 2.47422 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.035872 0.001800 NO RMS Displacement 0.007799 0.001200 NO Predicted change in Energy=-5.016481D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107910 1.366430 0.358818 2 1 0 0.970182 2.445350 0.306744 3 6 0 0.785003 0.705109 1.529435 4 1 0 0.318223 1.244415 2.349816 5 6 0 0.784926 -0.706347 1.528888 6 1 0 0.318067 -1.246307 2.348777 7 6 0 1.107453 -1.366374 0.357366 8 1 0 0.970176 -2.445306 0.304225 9 6 0 2.115349 0.779307 -0.607813 10 6 0 2.115899 -0.778350 -0.607759 11 1 0 1.943299 1.172162 -1.618942 12 1 0 3.112992 -1.138950 -0.319734 13 1 0 1.945982 -1.171403 -1.619164 14 1 0 3.112744 1.140681 -0.321778 15 6 0 -2.578747 -0.000081 0.173854 16 6 0 -0.716346 -0.691736 -0.871658 17 6 0 -0.716704 0.691623 -0.871949 18 1 0 -2.875032 0.000446 1.226557 19 1 0 -0.388409 -1.346374 -1.667488 20 1 0 -0.387664 1.346186 -1.667346 21 1 0 -3.468951 -0.000391 -0.479961 22 8 0 -1.781133 1.144277 -0.096162 23 8 0 -1.781020 -1.143947 -0.095503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088921 0.000000 3 C 1.382736 2.134879 0.000000 4 H 2.145359 2.457934 1.087087 0.000000 5 C 2.402037 3.385432 1.411455 2.167303 0.000000 6 H 3.377897 4.268898 2.167343 2.490722 1.087076 7 C 2.732804 3.814531 2.401825 3.377715 1.382795 8 H 3.814615 4.890657 3.385343 4.268902 2.134970 9 C 1.514603 2.218900 2.518562 3.491927 2.922787 10 C 2.559374 3.541359 2.922248 4.008798 2.518319 11 H 2.155725 2.505240 3.387044 4.289187 3.844405 12 H 3.279896 4.222715 3.498502 4.540667 3.004070 13 H 3.324963 4.212150 3.844847 4.923269 3.387412 14 H 2.129209 2.586073 3.005843 3.867496 3.500744 15 C 3.936116 4.311924 3.694551 3.830929 3.694486 16 C 3.012977 3.751575 3.157606 3.898321 2.831369 17 C 2.302036 2.703787 2.832305 3.428764 3.158042 18 H 4.299152 4.648579 3.739538 3.606390 3.739820 19 H 3.701918 4.485592 3.975650 4.832209 3.464559 20 H 2.518431 2.636084 3.464901 4.079979 3.975395 21 H 4.849681 5.128982 4.757261 4.888749 4.757028 22 O 2.933075 3.069993 3.069281 3.224923 3.556719 23 O 3.854130 4.540261 3.555828 4.011319 3.068260 6 7 8 9 10 6 H 0.000000 7 C 2.145522 0.000000 8 H 2.458259 1.088928 0.000000 9 C 4.009334 2.559565 3.541379 0.000000 10 C 3.491746 1.514662 2.218815 1.557658 0.000000 11 H 4.922719 3.323943 4.210893 1.098325 2.203810 12 H 3.865758 2.128937 2.586030 2.181283 1.098720 13 H 4.289554 2.155879 2.504886 2.203812 1.098318 14 H 4.543105 3.281425 4.223953 1.098728 2.181322 15 C 3.830784 3.935544 4.311726 4.822135 4.822481 16 C 3.427647 2.300408 2.702234 3.201887 2.845831 17 C 3.898641 3.012327 3.750903 2.845695 3.202227 18 H 3.606890 4.299288 4.649519 5.373587 5.374070 19 H 4.079155 2.517545 2.634589 3.451121 2.777991 20 H 4.832010 3.700380 4.483998 2.776515 3.450247 21 H 4.888310 4.848763 5.128197 5.639918 5.640222 22 O 4.012388 3.853956 4.540387 3.946842 4.375509 23 O 3.223531 2.932207 3.069593 4.375278 3.947410 11 12 13 14 15 11 H 0.000000 12 H 2.897821 0.000000 13 H 2.343567 1.746850 0.000000 14 H 1.746776 2.279632 2.896598 0.000000 15 C 5.003716 5.825508 5.006005 5.825810 0.000000 16 C 3.332606 3.894670 2.806570 4.280426 2.244999 17 C 2.804377 4.280480 3.334530 3.894742 2.244852 18 H 5.717175 6.288535 5.719574 6.288954 1.093603 19 H 3.432527 3.757562 2.341438 4.500494 3.162377 20 H 2.337951 4.499617 3.433144 3.755748 3.162799 21 H 5.653725 6.681614 5.656019 6.681749 1.104508 22 O 4.023808 5.405143 4.644706 4.899076 1.420793 23 O 4.642820 4.899149 4.026517 5.405521 1.420335 16 17 18 19 20 16 C 0.000000 17 C 1.383359 0.000000 18 H 3.088939 3.088662 0.000000 19 H 1.081406 2.212259 4.046321 0.000000 20 H 2.212301 1.081377 4.046318 2.692560 0.000000 21 H 2.864999 2.864856 1.806915 3.565338 3.566158 22 O 2.259670 1.392749 2.062655 3.257620 2.109773 23 O 1.392998 2.259414 2.062605 2.109853 3.257744 21 22 23 21 H 0.000000 22 O 2.075162 0.000000 23 O 2.074763 2.288224 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103243 1.366255 0.288249 2 1 0 0.964130 2.445200 0.240574 3 6 0 0.814042 0.704484 1.467394 4 1 0 0.371033 1.243484 2.301049 5 6 0 0.813879 -0.706971 1.466294 6 1 0 0.370723 -1.247237 2.299036 7 6 0 1.102609 -1.366549 0.285736 8 1 0 0.963809 -2.445455 0.236135 9 6 0 2.082487 0.779474 -0.707136 10 6 0 2.082961 -0.778183 -0.707710 11 1 0 1.881501 1.172735 -1.712754 12 1 0 3.087894 -1.138935 -0.448570 13 1 0 1.884060 -1.170831 -1.713974 14 1 0 3.087701 1.140697 -0.449710 15 6 0 -2.587273 -0.000042 0.208661 16 6 0 -0.755688 -0.691356 -0.890158 17 6 0 -0.755985 0.692002 -0.889895 18 1 0 -2.853214 0.000081 1.269435 19 1 0 -0.450765 -1.345693 -1.695332 20 1 0 -0.449883 1.346866 -1.694153 21 1 0 -3.495879 -0.000060 -0.419329 22 8 0 -1.797682 1.144391 -0.083692 23 8 0 -1.797664 -1.143833 -0.083936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531897 0.9989013 0.9273344 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 649.1176110561 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002524 0.000219 0.000687 Ang= 0.30 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) = -500.490586328 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 -0.000008957 -0.000003321 -0.000002840 2 1 0.000010281 0.000001928 -0.000001315 3 6 0.000002278 0.000006530 0.000007204 4 1 0.000000510 -0.000001056 0.000000792 5 6 -0.000010983 0.000004450 -0.000015278 6 1 -0.000004355 0.000001723 -0.000002489 7 6 0.000017411 -0.000002893 0.000023803 8 1 -0.000001371 -0.000000248 0.000006203 9 6 0.000001282 -0.000000353 0.000000196 10 6 -0.000005388 -0.000008361 -0.000000069 11 1 0.000004511 0.000001998 -0.000002076 12 1 0.000000140 -0.000006061 -0.000010533 13 1 -0.000008163 0.000001383 -0.000000052 14 1 -0.000003850 0.000002013 0.000002525 15 6 0.000033901 0.000126364 -0.000048329 16 6 -0.000104370 0.000016037 0.000016757 17 6 -0.000009198 0.000008123 0.000003876 18 1 0.000006883 -0.000015957 -0.000002407 19 1 0.000004651 0.000011986 -0.000002569 20 1 -0.000012968 0.000004000 -0.000003251 21 1 -0.000002751 0.000024702 0.000002817 22 8 -0.000027826 -0.000078801 0.000017802 23 8 0.000118333 -0.000094187 0.000009231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126364 RMS 0.000030601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092187 RMS 0.000014152 Search for a saddle point. Step number 11 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 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00062 0.00222 0.00325 0.00538 Eigenvalues --- 0.01344 0.01446 0.01493 0.01605 0.02303 Eigenvalues --- 0.02435 0.02539 0.02840 0.03212 0.03542 Eigenvalues --- 0.03635 0.04080 0.04362 0.04658 0.05185 Eigenvalues --- 0.05192 0.05474 0.07156 0.07207 0.07506 Eigenvalues --- 0.07530 0.07950 0.08524 0.09178 0.09523 Eigenvalues --- 0.09672 0.10144 0.10658 0.11006 0.11804 Eigenvalues --- 0.11868 0.12681 0.14573 0.18605 0.18972 Eigenvalues --- 0.23189 0.25513 0.25823 0.25894 0.28657 Eigenvalues --- 0.29305 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31975 0.32752 0.33974 0.35268 0.35273 Eigenvalues --- 0.35974 0.36065 0.37370 0.38792 0.39104 Eigenvalues --- 0.41573 0.41598 0.43842 Eigenvectors required to have negative eigenvalues: R11 R4 D75 D73 D82 1 -0.56278 -0.56101 0.17543 -0.17377 -0.15592 D79 R21 D4 D30 D10 1 0.15475 0.12353 -0.11771 0.11720 0.11272 RFO step: Lambda0=4.424249588D-09 Lambda=-5.23063914D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092621 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05776 0.00000 0.00000 0.00002 0.00002 2.05778 R2 2.61299 0.00000 0.00000 0.00008 0.00008 2.61307 R3 2.86218 0.00000 0.00000 0.00005 0.00005 2.86223 R4 4.35022 0.00000 0.00000 -0.00167 -0.00167 4.34855 R5 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05428 R6 2.66726 0.00000 0.00000 -0.00002 -0.00002 2.66724 R7 2.05428 0.00000 0.00000 0.00001 0.00001 2.05428 R8 2.61310 -0.00001 0.00000 -0.00007 -0.00007 2.61304 R9 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R10 2.86230 0.00000 0.00000 -0.00006 -0.00006 2.86224 R11 4.34714 0.00000 0.00000 0.00126 0.00126 4.34840 R12 2.94355 0.00001 0.00000 0.00000 0.00000 2.94355 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07554 R14 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07628 R15 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R17 2.06661 -0.00001 0.00000 -0.00007 -0.00007 2.06654 R18 2.08722 0.00000 0.00000 0.00003 0.00003 2.08725 R19 2.68491 -0.00009 0.00000 -0.00072 -0.00072 2.68419 R20 2.68404 0.00007 0.00000 0.00057 0.00057 2.68462 R21 2.61417 0.00000 0.00000 0.00008 0.00008 2.61425 R22 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R23 2.63238 -0.00007 0.00000 -0.00027 -0.00027 2.63212 R24 2.04351 0.00000 0.00000 0.00005 0.00005 2.04356 R25 2.63191 -0.00004 0.00000 0.00017 0.00017 2.63208 A1 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A2 2.02382 0.00000 0.00000 -0.00021 -0.00021 2.02361 A3 1.73617 0.00000 0.00000 0.00021 0.00021 1.73638 A4 2.10626 0.00000 0.00000 -0.00008 -0.00008 2.10618 A5 1.69847 -0.00001 0.00000 -0.00002 -0.00002 1.69846 A6 1.64322 0.00000 0.00000 0.00052 0.00052 1.64374 A7 2.09658 0.00000 0.00000 0.00008 0.00008 2.09666 A8 2.06912 0.00000 0.00000 -0.00018 -0.00018 2.06894 A9 2.09021 0.00000 0.00000 0.00002 0.00002 2.09023 A10 2.09029 0.00000 0.00000 -0.00005 -0.00005 2.09024 A11 2.06875 0.00000 0.00000 0.00018 0.00018 2.06893 A12 2.09678 0.00000 0.00000 -0.00008 -0.00008 2.09670 A13 2.07701 0.00000 0.00000 -0.00002 -0.00002 2.07700 A14 2.10577 0.00000 0.00000 0.00017 0.00017 2.10595 A15 1.69888 -0.00001 0.00000 -0.00028 -0.00028 1.69860 A16 2.02361 0.00000 0.00000 0.00013 0.00013 2.02374 A17 1.73611 0.00000 0.00000 -0.00003 -0.00003 1.73608 A18 1.64443 0.00000 0.00000 -0.00037 -0.00037 1.64406 A19 1.96910 0.00000 0.00000 0.00007 0.00007 1.96917 A20 1.92271 0.00000 0.00000 -0.00001 -0.00001 1.92270 A21 1.88616 0.00000 0.00000 -0.00013 -0.00013 1.88603 A22 1.93668 0.00000 0.00000 0.00001 0.00001 1.93669 A23 1.90559 0.00000 0.00000 0.00004 0.00004 1.90562 A24 1.83819 0.00000 0.00000 0.00002 0.00002 1.83821 A25 1.96927 0.00000 0.00000 -0.00008 -0.00008 1.96919 A26 1.88573 0.00000 0.00000 0.00017 0.00017 1.88590 A27 1.92286 0.00000 0.00000 -0.00007 -0.00007 1.92279 A28 1.90554 0.00000 0.00000 0.00007 0.00007 1.90562 A29 1.93669 0.00000 0.00000 -0.00004 -0.00004 1.93665 A30 1.83832 0.00000 0.00000 -0.00005 -0.00005 1.83827 A31 1.92992 0.00000 0.00000 0.00015 0.00015 1.93007 A32 1.91202 0.00000 0.00000 0.00029 0.00029 1.91231 A33 1.91251 -0.00003 0.00000 -0.00043 -0.00043 1.91208 A34 1.91792 -0.00002 0.00000 -0.00003 -0.00003 1.91789 A35 1.91791 0.00002 0.00000 0.00006 0.00006 1.91797 A36 1.87268 0.00003 0.00000 -0.00005 -0.00005 1.87263 A37 1.86877 0.00000 0.00000 -0.00039 -0.00039 1.86838 A38 1.54602 0.00001 0.00000 0.00000 0.00000 1.54601 A39 1.78551 -0.00003 0.00000 -0.00071 -0.00071 1.78480 A40 2.22092 -0.00001 0.00000 -0.00009 -0.00009 2.22083 A41 1.90133 0.00003 0.00000 0.00033 0.00033 1.90166 A42 2.03231 -0.00001 0.00000 0.00032 0.00032 2.03263 A43 1.86797 0.00000 0.00000 0.00040 0.00040 1.86837 A44 1.54544 0.00001 0.00000 0.00048 0.00048 1.54592 A45 1.78512 -0.00001 0.00000 0.00001 0.00001 1.78513 A46 2.22104 0.00000 0.00000 -0.00009 -0.00009 2.22095 A47 1.90190 0.00000 0.00000 -0.00043 -0.00043 1.90147 A48 2.03256 0.00000 0.00000 0.00004 0.00004 2.03260 A49 1.84745 -0.00001 0.00000 -0.00014 -0.00014 1.84731 A50 1.84782 -0.00005 0.00000 -0.00071 -0.00072 1.84710 D1 0.09456 0.00000 0.00000 0.00067 0.00067 0.09523 D2 2.98685 0.00000 0.00000 0.00034 0.00034 2.98719 D3 2.81047 0.00000 0.00000 -0.00015 -0.00015 2.81032 D4 -0.58042 0.00000 0.00000 -0.00048 -0.00048 -0.58090 D5 -1.74022 0.00000 0.00000 0.00044 0.00044 -1.73979 D6 1.15207 0.00000 0.00000 0.00010 0.00010 1.15217 D7 -3.00569 0.00000 0.00000 -0.00039 -0.00039 -3.00608 D8 -0.83081 0.00000 0.00000 -0.00032 -0.00032 -0.83113 D9 1.16889 0.00000 0.00000 -0.00038 -0.00038 1.16850 D10 0.54925 0.00000 0.00000 0.00036 0.00036 0.54962 D11 2.72414 0.00000 0.00000 0.00042 0.00042 2.72456 D12 -1.55935 0.00000 0.00000 0.00036 0.00036 -1.55899 D13 -1.21422 0.00000 0.00000 0.00007 0.00007 -1.21414 D14 0.96067 0.00000 0.00000 0.00014 0.00014 0.96080 D15 2.96036 0.00000 0.00000 0.00008 0.00008 2.96044 D16 -3.11004 0.00000 0.00000 -0.00115 -0.00115 -3.11120 D17 0.92649 0.00000 0.00000 -0.00132 -0.00132 0.92516 D18 -1.11173 -0.00001 0.00000 -0.00147 -0.00147 -1.11321 D19 -0.99591 0.00000 0.00000 -0.00111 -0.00111 -0.99702 D20 3.04062 -0.00001 0.00000 -0.00128 -0.00128 3.03934 D21 1.00240 -0.00001 0.00000 -0.00143 -0.00143 1.00097 D22 1.12771 0.00000 0.00000 -0.00109 -0.00109 1.12662 D23 -1.11895 0.00000 0.00000 -0.00126 -0.00126 -1.12021 D24 3.12602 -0.00001 0.00000 -0.00141 -0.00141 3.12461 D25 -2.89317 0.00000 0.00000 0.00044 0.00044 -2.89273 D26 -0.00033 0.00000 0.00000 0.00067 0.00067 0.00034 D27 0.00006 0.00000 0.00000 0.00012 0.00012 0.00017 D28 2.89289 0.00000 0.00000 0.00034 0.00034 2.89324 D29 -2.98737 0.00000 0.00000 0.00012 0.00012 -2.98725 D30 0.58166 -0.00001 0.00000 -0.00065 -0.00065 0.58101 D31 -1.15240 -0.00001 0.00000 -0.00008 -0.00008 -1.15249 D32 -0.09549 0.00000 0.00000 0.00035 0.00035 -0.09513 D33 -2.80964 0.00000 0.00000 -0.00042 -0.00042 -2.81006 D34 1.73948 0.00000 0.00000 0.00015 0.00015 1.73963 D35 -0.55186 0.00001 0.00000 0.00052 0.00052 -0.55133 D36 1.55650 0.00001 0.00000 0.00068 0.00068 1.55718 D37 -2.72699 0.00001 0.00000 0.00068 0.00068 -2.72631 D38 3.00474 0.00000 0.00000 -0.00020 -0.00020 3.00454 D39 -1.17009 0.00000 0.00000 -0.00004 -0.00004 -1.17013 D40 0.82960 0.00000 0.00000 -0.00004 -0.00004 0.82956 D41 1.21275 0.00000 0.00000 0.00000 0.00000 1.21275 D42 -2.96207 0.00000 0.00000 0.00016 0.00016 -2.96192 D43 -0.96238 0.00000 0.00000 0.00016 0.00016 -0.96222 D44 0.99694 0.00000 0.00000 -0.00098 -0.00098 0.99597 D45 -3.03933 -0.00001 0.00000 -0.00116 -0.00116 -3.04049 D46 -1.00121 -0.00001 0.00000 -0.00089 -0.00089 -1.00209 D47 3.11122 0.00000 0.00000 -0.00108 -0.00108 3.11014 D48 -0.92505 -0.00001 0.00000 -0.00126 -0.00126 -0.92631 D49 1.11307 -0.00001 0.00000 -0.00099 -0.00099 1.11208 D50 -1.12648 0.00000 0.00000 -0.00104 -0.00104 -1.12752 D51 1.12043 -0.00001 0.00000 -0.00122 -0.00122 1.11921 D52 -3.12464 -0.00002 0.00000 -0.00094 -0.00094 -3.12558 D53 0.00150 0.00000 0.00000 -0.00034 -0.00034 0.00116 D54 -2.09552 0.00000 0.00000 -0.00055 -0.00055 -2.09607 D55 2.16906 0.00000 0.00000 -0.00051 -0.00052 2.16855 D56 -2.16572 0.00000 0.00000 -0.00039 -0.00039 -2.16611 D57 2.02044 0.00000 0.00000 -0.00060 -0.00060 2.01984 D58 0.00183 0.00000 0.00000 -0.00056 -0.00056 0.00127 D59 2.09899 0.00000 0.00000 -0.00044 -0.00044 2.09855 D60 0.00197 0.00000 0.00000 -0.00065 -0.00065 0.00132 D61 -2.01664 0.00000 0.00000 -0.00061 -0.00061 -2.01725 D62 2.37350 0.00000 0.00000 0.00249 0.00249 2.37599 D63 -1.78607 -0.00002 0.00000 0.00285 0.00285 -1.78323 D64 0.29859 0.00001 0.00000 0.00287 0.00287 0.30146 D65 -2.37317 -0.00001 0.00000 -0.00275 -0.00275 -2.37592 D66 1.78609 -0.00001 0.00000 -0.00269 -0.00269 1.78340 D67 -0.29858 -0.00001 0.00000 -0.00267 -0.00267 -0.30124 D68 -0.00047 0.00000 0.00000 0.00108 0.00108 0.00061 D69 1.77128 0.00001 0.00000 0.00202 0.00202 1.77330 D70 -1.91870 0.00002 0.00000 0.00107 0.00107 -1.91763 D71 -1.77361 -0.00001 0.00000 0.00145 0.00145 -1.77216 D72 -0.00186 0.00000 0.00000 0.00239 0.00239 0.00053 D73 2.59135 0.00001 0.00000 0.00144 0.00144 2.59279 D74 1.91833 -0.00002 0.00000 0.00023 0.00023 1.91856 D75 -2.59310 -0.00001 0.00000 0.00117 0.00117 -2.59194 D76 0.00011 -0.00001 0.00000 0.00022 0.00022 0.00032 D77 2.15953 0.00000 0.00000 0.00081 0.00081 2.16035 D78 0.18538 0.00001 0.00000 0.00146 0.00146 0.18684 D79 -2.47264 -0.00001 0.00000 0.00053 0.00053 -2.47211 D80 -2.15875 0.00000 0.00000 -0.00221 -0.00221 -2.16096 D81 -0.18547 -0.00001 0.00000 -0.00192 -0.00192 -0.18739 D82 2.47422 0.00000 0.00000 -0.00278 -0.00278 2.47144 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004828 0.001800 NO RMS Displacement 0.000926 0.001200 YES Predicted change in Energy=-2.593784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107998 1.366431 0.358399 2 1 0 0.970813 2.445420 0.306158 3 6 0 0.785428 0.705532 1.529397 4 1 0 0.318861 1.245061 2.349738 5 6 0 0.785066 -0.705913 1.529046 6 1 0 0.318080 -1.245623 2.349034 7 6 0 1.107691 -1.366367 0.357833 8 1 0 0.970041 -2.445261 0.304976 9 6 0 2.115362 0.778957 -0.608135 10 6 0 2.115824 -0.778701 -0.607787 11 1 0 1.943356 1.171645 -1.619339 12 1 0 3.113044 -1.139381 -0.320277 13 1 0 1.945334 -1.171896 -1.619037 14 1 0 3.112740 1.140365 -0.322105 15 6 0 -2.578879 -0.000515 0.173490 16 6 0 -0.716494 -0.691278 -0.871616 17 6 0 -0.716754 0.692125 -0.870789 18 1 0 -2.877249 -0.001465 1.225565 19 1 0 -0.388082 -1.345215 -1.667818 20 1 0 -0.389040 1.347248 -1.666309 21 1 0 -3.467693 -0.000018 -0.482238 22 8 0 -1.780745 1.143692 -0.093607 23 8 0 -1.780509 -1.144427 -0.095358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088929 0.000000 3 C 1.382778 2.134923 0.000000 4 H 2.145436 2.458073 1.087076 0.000000 5 C 2.401938 3.385389 1.411445 2.167298 0.000000 6 H 3.377783 4.268864 2.167307 2.490684 1.087080 7 C 2.732797 3.814594 2.401912 3.377794 1.382760 8 H 3.814561 4.890681 3.385378 4.268906 2.134923 9 C 1.514627 2.218789 2.518564 3.491945 2.922682 10 C 2.559457 3.541371 2.922406 4.008945 2.518386 11 H 2.155739 2.505171 3.387122 4.289282 3.844370 12 H 3.280229 4.222840 3.498971 4.541146 3.004558 13 H 3.324829 4.212012 3.844835 4.923237 3.387298 14 H 2.129127 2.585679 3.005582 3.867229 3.500509 15 C 3.936470 4.312832 3.695342 3.832024 3.694759 16 C 3.012619 3.751404 3.157802 3.898524 2.831620 17 C 2.301154 2.703170 2.831541 3.427831 3.157401 18 H 4.301780 4.651896 3.742641 3.610084 3.741778 19 H 3.700924 4.484651 3.975534 4.832189 3.464812 20 H 2.518121 2.635490 3.464637 4.079239 3.975460 21 H 4.848794 5.128555 4.757469 4.889611 4.757049 22 O 2.932364 3.070078 3.067796 3.223128 3.554916 23 O 3.854060 4.540704 3.556151 4.011919 3.068087 6 7 8 9 10 6 H 0.000000 7 C 2.145448 0.000000 8 H 2.458121 1.088923 0.000000 9 C 4.009239 2.559475 3.541343 0.000000 10 C 3.491803 1.514630 2.218868 1.557659 0.000000 11 H 4.922671 3.324010 4.210978 1.098327 2.203822 12 H 3.866308 2.129037 2.586257 2.181342 1.098726 13 H 4.289403 2.155801 2.504891 2.203783 1.098315 14 H 4.542911 3.281195 4.223872 1.098722 2.181346 15 C 3.830882 3.935776 4.311486 4.822283 4.822469 16 C 3.427860 2.301073 2.702818 3.201629 2.845923 17 C 3.897821 3.012556 3.751119 2.845594 3.202499 18 H 3.608357 4.300658 4.649867 5.375656 5.375505 19 H 4.079667 2.518143 2.635624 3.449966 2.777436 20 H 4.831767 3.701493 4.485107 2.777537 3.451735 21 H 4.888733 4.848377 5.127612 5.638542 5.638952 22 O 4.010036 3.853213 4.539414 3.946824 4.375297 23 O 3.223254 2.931950 3.068870 4.374946 3.946866 11 12 13 14 15 11 H 0.000000 12 H 2.897684 0.000000 13 H 2.343541 1.746821 0.000000 14 H 1.746783 2.279747 2.896794 0.000000 15 C 5.003879 5.825703 5.005376 5.825955 0.000000 16 C 3.332323 3.894886 2.806236 4.280177 2.244522 17 C 2.804719 4.280751 3.334840 3.894482 2.244500 18 H 5.719082 6.290317 5.720050 6.291186 1.093566 19 H 3.431113 3.757142 2.340352 4.499423 3.161997 20 H 2.339469 4.501079 3.434766 3.756613 3.161760 21 H 5.652012 6.680605 5.653890 6.680435 1.104523 22 O 4.024620 5.404903 4.644625 4.898817 1.420412 23 O 4.642615 4.898721 4.025451 5.405143 1.420637 16 17 18 19 20 16 C 0.000000 17 C 1.383404 0.000000 18 H 3.089154 3.089257 0.000000 19 H 1.081400 2.212247 4.046391 0.000000 20 H 2.212318 1.081404 4.046374 2.692464 0.000000 21 H 2.863311 2.863163 1.806992 3.563588 3.563040 22 O 2.259434 1.392839 2.062504 3.257654 2.109898 23 O 1.392855 2.259600 2.062532 2.109928 3.257686 21 22 23 21 H 0.000000 22 O 2.074826 0.000000 23 O 2.075076 2.288120 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103293 1.366481 0.286378 2 1 0 0.964837 2.445462 0.237408 3 6 0 0.814163 0.706352 1.466509 4 1 0 0.371272 1.246461 2.299495 5 6 0 0.813577 -0.705092 1.467037 6 1 0 0.370093 -1.244222 2.300347 7 6 0 1.102554 -1.366316 0.287503 8 1 0 0.963289 -2.445219 0.239259 9 6 0 2.082582 0.778246 -0.708142 10 6 0 2.082817 -0.779412 -0.706847 11 1 0 1.881855 1.170345 -1.714268 12 1 0 3.087779 -1.140085 -0.447684 13 1 0 1.883484 -1.173195 -1.712580 14 1 0 3.087769 1.139659 -0.450906 15 6 0 -2.587567 0.000047 0.207574 16 6 0 -0.755863 -0.691670 -0.889815 17 6 0 -0.755888 0.691734 -0.889833 18 1 0 -2.855799 -0.000209 1.267734 19 1 0 -0.450400 -1.346149 -1.694660 20 1 0 -0.450905 1.346315 -1.694782 21 1 0 -3.494727 0.000294 -0.422529 22 8 0 -1.797204 1.143956 -0.082890 23 8 0 -1.797365 -1.144164 -0.083238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533906 0.9989969 0.9273833 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 649.1378726648 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000470 0.000017 0.000033 Ang= 0.05 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) = -500.490586513 A.U. after 8 cycles NFock= 8 Conv=0.69D-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 0.000002528 -0.000000360 0.000011741 2 1 -0.000003657 -0.000000724 0.000001418 3 6 -0.000000509 0.000002269 -0.000010715 4 1 0.000000340 0.000001156 -0.000000352 5 6 -0.000002890 0.000001304 0.000002718 6 1 0.000001778 0.000001359 -0.000000564 7 6 0.000000042 -0.000000125 -0.000003043 8 1 0.000003787 -0.000001111 0.000002691 9 6 0.000000168 0.000000048 -0.000001324 10 6 -0.000001755 -0.000001728 -0.000002706 11 1 -0.000000035 -0.000000546 -0.000001306 12 1 -0.000000425 -0.000000487 -0.000003295 13 1 -0.000002322 0.000000056 -0.000000814 14 1 -0.000000327 -0.000000343 0.000000236 15 6 -0.000001880 -0.000071272 0.000003843 16 6 0.000010254 0.000001716 -0.000017475 17 6 -0.000009560 -0.000022252 -0.000006508 18 1 -0.000002291 0.000009858 0.000003564 19 1 -0.000005554 -0.000002878 -0.000001460 20 1 0.000008326 -0.000003940 0.000002043 21 1 -0.000003973 -0.000016914 0.000003108 22 8 0.000023806 0.000049247 0.000015785 23 8 -0.000015851 0.000055665 0.000002414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071272 RMS 0.000014073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045895 RMS 0.000006619 Search for a saddle point. Step number 12 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 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00059 0.00134 0.00354 0.00544 Eigenvalues --- 0.01344 0.01445 0.01493 0.01605 0.02303 Eigenvalues --- 0.02436 0.02539 0.02834 0.03212 0.03542 Eigenvalues --- 0.03636 0.04080 0.04362 0.04659 0.05180 Eigenvalues --- 0.05192 0.05473 0.07103 0.07206 0.07506 Eigenvalues --- 0.07517 0.07952 0.08524 0.09172 0.09526 Eigenvalues --- 0.09700 0.10166 0.10658 0.11028 0.11804 Eigenvalues --- 0.11868 0.12681 0.14573 0.18607 0.18964 Eigenvalues --- 0.23207 0.25512 0.25832 0.25894 0.28657 Eigenvalues --- 0.29300 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31972 0.32756 0.33977 0.35267 0.35273 Eigenvalues --- 0.35974 0.36065 0.37388 0.38792 0.39108 Eigenvalues --- 0.41572 0.41598 0.43842 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 -0.56470 -0.55885 -0.17511 0.17448 0.15429 D82 R21 D30 D4 D71 1 -0.15331 0.12339 0.11805 -0.11707 -0.11242 RFO step: Lambda0=6.168515664D-10 Lambda=-8.83374049D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065391 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R2 2.61307 -0.00001 0.00000 -0.00001 -0.00001 2.61306 R3 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R4 4.34855 0.00000 0.00000 -0.00045 -0.00045 4.34810 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R7 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R8 2.61304 0.00000 0.00000 0.00000 0.00000 2.61304 R9 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R10 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R11 4.34840 0.00000 0.00000 0.00018 0.00018 4.34858 R12 2.94355 0.00000 0.00000 0.00001 0.00001 2.94356 R13 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07552 R14 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R17 2.06654 0.00000 0.00000 -0.00001 -0.00001 2.06653 R18 2.08725 0.00000 0.00000 0.00002 0.00002 2.08727 R19 2.68419 0.00005 0.00000 0.00031 0.00031 2.68450 R20 2.68462 -0.00004 0.00000 -0.00037 -0.00037 2.68425 R21 2.61425 -0.00001 0.00000 0.00000 0.00000 2.61425 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R23 2.63212 0.00000 0.00000 0.00005 0.00005 2.63216 R24 2.04356 0.00000 0.00000 0.00001 0.00001 2.04357 R25 2.63208 0.00002 0.00000 0.00013 0.00013 2.63221 A1 2.07696 0.00000 0.00000 -0.00002 -0.00002 2.07694 A2 2.02361 0.00000 0.00000 0.00007 0.00007 2.02368 A3 1.73638 0.00000 0.00000 -0.00012 -0.00012 1.73626 A4 2.10618 0.00000 0.00000 -0.00014 -0.00014 2.10604 A5 1.69846 0.00000 0.00000 0.00007 0.00007 1.69853 A6 1.64374 0.00000 0.00000 0.00026 0.00026 1.64400 A7 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A8 2.06894 0.00000 0.00000 -0.00002 -0.00002 2.06893 A9 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A10 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A11 2.06893 0.00000 0.00000 0.00002 0.00002 2.06895 A12 2.09670 0.00000 0.00000 -0.00003 -0.00003 2.09667 A13 2.07700 0.00000 0.00000 -0.00003 -0.00003 2.07696 A14 2.10595 0.00000 0.00000 0.00016 0.00016 2.10611 A15 1.69860 0.00000 0.00000 -0.00020 -0.00020 1.69841 A16 2.02374 0.00000 0.00000 -0.00004 -0.00004 2.02369 A17 1.73608 0.00000 0.00000 0.00018 0.00018 1.73626 A18 1.64406 0.00000 0.00000 -0.00019 -0.00019 1.64387 A19 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A20 1.92270 0.00000 0.00000 0.00005 0.00005 1.92274 A21 1.88603 0.00000 0.00000 -0.00007 -0.00007 1.88595 A22 1.93669 0.00000 0.00000 -0.00003 -0.00003 1.93666 A23 1.90562 0.00000 0.00000 0.00000 0.00000 1.90563 A24 1.83821 0.00000 0.00000 0.00005 0.00005 1.83826 A25 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96918 A26 1.88590 0.00000 0.00000 0.00008 0.00008 1.88598 A27 1.92279 0.00000 0.00000 -0.00006 -0.00006 1.92273 A28 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A30 1.83827 0.00000 0.00000 -0.00004 -0.00004 1.83824 A31 1.93007 0.00000 0.00000 0.00002 0.00002 1.93009 A32 1.91231 -0.00001 0.00000 -0.00016 -0.00016 1.91216 A33 1.91208 0.00001 0.00000 0.00021 0.00021 1.91229 A34 1.91789 0.00002 0.00000 0.00008 0.00008 1.91798 A35 1.91797 -0.00001 0.00000 -0.00006 -0.00006 1.91791 A36 1.87263 -0.00001 0.00000 -0.00010 -0.00010 1.87253 A37 1.86838 0.00000 0.00000 -0.00005 -0.00005 1.86832 A38 1.54601 0.00000 0.00000 -0.00010 -0.00010 1.54591 A39 1.78480 0.00000 0.00000 0.00001 0.00001 1.78481 A40 2.22083 0.00000 0.00000 0.00018 0.00018 2.22100 A41 1.90166 0.00000 0.00000 -0.00017 -0.00017 1.90149 A42 2.03263 0.00000 0.00000 0.00009 0.00009 2.03272 A43 1.86837 0.00000 0.00000 0.00007 0.00007 1.86844 A44 1.54592 0.00000 0.00000 0.00023 0.00023 1.54615 A45 1.78513 -0.00001 0.00000 -0.00040 -0.00040 1.78473 A46 2.22095 0.00000 0.00000 -0.00013 -0.00013 2.22083 A47 1.90147 0.00000 0.00000 0.00007 0.00007 1.90154 A48 2.03260 0.00000 0.00000 0.00008 0.00008 2.03268 A49 1.84731 -0.00001 0.00000 -0.00027 -0.00027 1.84704 A50 1.84710 0.00002 0.00000 0.00004 0.00004 1.84714 D1 0.09523 0.00000 0.00000 0.00005 0.00005 0.09528 D2 2.98719 0.00000 0.00000 0.00010 0.00010 2.98729 D3 2.81032 0.00000 0.00000 -0.00017 -0.00017 2.81016 D4 -0.58090 0.00000 0.00000 -0.00012 -0.00012 -0.58102 D5 -1.73979 0.00000 0.00000 0.00015 0.00015 -1.73963 D6 1.15217 0.00000 0.00000 0.00020 0.00020 1.15237 D7 -3.00608 0.00000 0.00000 0.00080 0.00080 -3.00528 D8 -0.83113 0.00000 0.00000 0.00080 0.00080 -0.83033 D9 1.16850 0.00000 0.00000 0.00085 0.00085 1.16935 D10 0.54962 0.00000 0.00000 0.00103 0.00103 0.55065 D11 2.72456 0.00000 0.00000 0.00103 0.00103 2.72560 D12 -1.55899 0.00000 0.00000 0.00108 0.00108 -1.55791 D13 -1.21414 0.00000 0.00000 0.00082 0.00082 -1.21332 D14 0.96080 0.00000 0.00000 0.00082 0.00082 0.96162 D15 2.96044 0.00000 0.00000 0.00086 0.00086 2.96130 D16 -3.11120 0.00000 0.00000 0.00062 0.00062 -3.11057 D17 0.92516 0.00000 0.00000 0.00065 0.00065 0.92582 D18 -1.11321 0.00000 0.00000 0.00055 0.00055 -1.11266 D19 -0.99702 0.00000 0.00000 0.00059 0.00059 -0.99643 D20 3.03934 0.00000 0.00000 0.00062 0.00062 3.03996 D21 1.00097 0.00000 0.00000 0.00052 0.00052 1.00149 D22 1.12662 0.00000 0.00000 0.00051 0.00051 1.12713 D23 -1.12021 0.00000 0.00000 0.00054 0.00054 -1.11967 D24 3.12461 0.00000 0.00000 0.00044 0.00044 3.12504 D25 -2.89273 0.00000 0.00000 -0.00025 -0.00025 -2.89298 D26 0.00034 0.00000 0.00000 -0.00030 -0.00030 0.00003 D27 0.00017 0.00000 0.00000 -0.00020 -0.00020 -0.00003 D28 2.89324 0.00000 0.00000 -0.00025 -0.00025 2.89299 D29 -2.98725 0.00000 0.00000 0.00007 0.00007 -2.98718 D30 0.58101 0.00000 0.00000 -0.00016 -0.00016 0.58085 D31 -1.15249 0.00000 0.00000 0.00014 0.00014 -1.15234 D32 -0.09513 0.00000 0.00000 0.00002 0.00002 -0.09512 D33 -2.81006 0.00000 0.00000 -0.00021 -0.00021 -2.81027 D34 1.73963 0.00000 0.00000 0.00010 0.00010 1.73973 D35 -0.55133 0.00000 0.00000 0.00108 0.00108 -0.55025 D36 1.55718 0.00000 0.00000 0.00114 0.00114 1.55832 D37 -2.72631 0.00000 0.00000 0.00110 0.00110 -2.72521 D38 3.00454 0.00000 0.00000 0.00086 0.00086 3.00540 D39 -1.17013 0.00000 0.00000 0.00091 0.00091 -1.16922 D40 0.82956 0.00000 0.00000 0.00088 0.00088 0.83044 D41 1.21275 0.00000 0.00000 0.00076 0.00076 1.21352 D42 -2.96192 0.00000 0.00000 0.00082 0.00082 -2.96110 D43 -0.96222 0.00000 0.00000 0.00079 0.00079 -0.96144 D44 0.99597 0.00000 0.00000 0.00063 0.00063 0.99660 D45 -3.04049 0.00000 0.00000 0.00077 0.00077 -3.03972 D46 -1.00209 0.00000 0.00000 0.00084 0.00084 -1.00125 D47 3.11014 0.00000 0.00000 0.00059 0.00059 3.11074 D48 -0.92631 0.00000 0.00000 0.00073 0.00073 -0.92558 D49 1.11208 0.00000 0.00000 0.00080 0.00080 1.11288 D50 -1.12752 0.00000 0.00000 0.00054 0.00054 -1.12698 D51 1.11921 0.00000 0.00000 0.00068 0.00068 1.11988 D52 -3.12558 0.00000 0.00000 0.00074 0.00074 -3.12484 D53 0.00116 0.00000 0.00000 -0.00140 -0.00140 -0.00024 D54 -2.09607 0.00000 0.00000 -0.00150 -0.00150 -2.09757 D55 2.16855 0.00000 0.00000 -0.00147 -0.00147 2.16708 D56 -2.16611 0.00000 0.00000 -0.00144 -0.00144 -2.16756 D57 2.01984 0.00000 0.00000 -0.00154 -0.00154 2.01829 D58 0.00127 0.00000 0.00000 -0.00151 -0.00151 -0.00024 D59 2.09855 0.00000 0.00000 -0.00149 -0.00149 2.09706 D60 0.00132 0.00000 0.00000 -0.00159 -0.00159 -0.00027 D61 -2.01725 0.00000 0.00000 -0.00156 -0.00156 -2.01881 D62 2.37599 0.00000 0.00000 0.00114 0.00114 2.37713 D63 -1.78323 0.00001 0.00000 0.00112 0.00112 -1.78211 D64 0.30146 0.00000 0.00000 0.00103 0.00103 0.30250 D65 -2.37592 0.00000 0.00000 -0.00119 -0.00119 -2.37711 D66 1.78340 0.00001 0.00000 -0.00132 -0.00132 1.78208 D67 -0.30124 0.00000 0.00000 -0.00132 -0.00132 -0.30257 D68 0.00061 0.00000 0.00000 -0.00071 -0.00071 -0.00010 D69 1.77330 0.00000 0.00000 -0.00039 -0.00039 1.77290 D70 -1.91763 0.00001 0.00000 -0.00032 -0.00032 -1.91795 D71 -1.77216 0.00000 0.00000 -0.00061 -0.00061 -1.77277 D72 0.00053 0.00000 0.00000 -0.00030 -0.00030 0.00023 D73 2.59279 0.00000 0.00000 -0.00022 -0.00022 2.59257 D74 1.91856 -0.00001 0.00000 -0.00080 -0.00080 1.91776 D75 -2.59194 -0.00001 0.00000 -0.00049 -0.00049 -2.59243 D76 0.00032 0.00000 0.00000 -0.00041 -0.00041 -0.00009 D77 2.16035 0.00000 0.00000 0.00096 0.00096 2.16131 D78 0.18684 0.00001 0.00000 0.00108 0.00108 0.18792 D79 -2.47211 0.00000 0.00000 0.00087 0.00087 -2.47124 D80 -2.16096 0.00000 0.00000 -0.00029 -0.00029 -2.16126 D81 -0.18739 0.00000 0.00000 -0.00037 -0.00037 -0.18776 D82 2.47144 0.00001 0.00000 -0.00038 -0.00038 2.47107 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002851 0.001800 NO RMS Displacement 0.000654 0.001200 YES Predicted change in Energy=-4.386379D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107689 1.366368 0.358366 2 1 0 0.970170 2.445311 0.306104 3 6 0 0.785233 0.705409 1.529354 4 1 0 0.318394 1.244789 2.349636 5 6 0 0.785431 -0.706029 1.529054 6 1 0 0.318763 -1.245889 2.349120 7 6 0 1.108105 -1.366426 0.357821 8 1 0 0.970798 -2.445372 0.305062 9 6 0 2.115545 0.779145 -0.607815 10 6 0 2.115647 -0.778518 -0.608260 11 1 0 1.944327 1.172352 -1.618943 12 1 0 3.113026 -1.139578 -0.321786 13 1 0 1.944235 -1.171184 -1.619566 14 1 0 3.112795 1.140178 -0.320868 15 6 0 -2.578951 -0.000188 0.173419 16 6 0 -0.716624 -0.691595 -0.871140 17 6 0 -0.716640 0.691805 -0.870865 18 1 0 -2.878234 -0.000302 1.225231 19 1 0 -0.388654 -1.346060 -1.667093 20 1 0 -0.388824 1.346448 -1.666745 21 1 0 -3.467191 -0.000189 -0.483108 22 8 0 -1.780474 1.143978 -0.093697 23 8 0 -1.780373 -1.144034 -0.094060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088927 0.000000 3 C 1.382771 2.134900 0.000000 4 H 2.145442 2.458066 1.087076 0.000000 5 C 2.401913 3.385362 1.411438 2.167296 0.000000 6 H 3.377778 4.268864 2.167296 2.490678 1.087077 7 C 2.732794 3.814582 2.401923 3.377783 1.382761 8 H 3.814570 4.890683 3.385372 4.268865 2.134907 9 C 1.514632 2.218838 2.518463 3.491861 2.922525 10 C 2.559468 3.541363 2.922572 4.009119 2.518499 11 H 2.155773 2.505037 3.387226 4.289350 3.844637 12 H 3.280815 4.223447 3.499902 4.542210 3.005207 13 H 3.324333 4.211418 3.844552 4.922891 3.387182 14 H 2.129078 2.585983 3.004977 3.866680 3.499617 15 C 3.936114 4.312114 3.695154 3.831514 3.695271 16 C 3.012477 3.751181 3.157462 3.897980 2.831485 17 C 2.300917 2.702843 2.831405 3.427639 3.157494 18 H 4.301955 4.651454 3.743195 3.610120 3.743368 19 H 3.701188 4.484908 3.975400 4.831825 3.464602 20 H 2.518139 2.635621 3.464734 4.079437 3.975508 21 H 4.848204 5.127718 4.757203 4.889280 4.757289 22 O 2.931775 3.069096 3.067489 3.222621 3.555238 23 O 3.853272 4.539715 3.555031 4.010355 3.067523 6 7 8 9 10 6 H 0.000000 7 C 2.145428 0.000000 8 H 2.458064 1.088927 0.000000 9 C 4.009071 2.559465 3.541370 0.000000 10 C 3.491894 1.514625 2.218838 1.557662 0.000000 11 H 4.922993 3.324493 4.211589 1.098320 2.203797 12 H 3.866903 2.129092 2.585958 2.181348 1.098725 13 H 4.289313 2.155758 2.505061 2.203807 1.098321 14 H 4.541890 3.280620 4.223282 1.098723 2.181351 15 C 3.831736 3.936369 4.312421 4.822445 4.822456 16 C 3.427732 2.301169 2.703068 3.202124 2.845773 17 C 3.898079 3.012587 3.751284 2.845715 3.201978 18 H 3.610458 4.302278 4.651895 5.376376 5.376445 19 H 4.079269 2.518130 2.635525 3.451025 2.777545 20 H 4.831983 3.701263 4.484919 2.777594 3.450833 21 H 4.889451 4.848412 5.127951 5.638249 5.638222 22 O 4.010688 3.853555 4.540037 3.946692 4.374988 23 O 3.222712 2.932057 3.069482 4.375012 3.946768 11 12 13 14 15 11 H 0.000000 12 H 2.897152 0.000000 13 H 2.343535 1.746798 0.000000 14 H 1.746811 2.279756 2.897334 0.000000 15 C 5.004743 5.825980 5.004522 5.825867 0.000000 16 C 3.333792 3.894701 2.805409 4.280496 2.244418 17 C 2.805582 4.280396 3.333397 3.894625 2.244457 18 H 5.720274 6.291773 5.720144 6.291545 1.093562 19 H 3.433295 3.756894 2.339917 4.500427 3.161686 20 H 2.340126 4.500244 3.432763 3.757029 3.161690 21 H 5.652389 6.680081 5.652106 6.680043 1.104535 22 O 4.025086 5.404904 4.643458 4.898541 1.420574 23 O 4.643738 4.898697 4.024998 5.404827 1.420443 16 17 18 19 20 16 C 0.000000 17 C 1.383401 0.000000 18 H 3.089533 3.089518 0.000000 19 H 1.081401 2.212340 4.046555 0.000000 20 H 2.212252 1.081408 4.046532 2.692508 0.000000 21 H 2.862557 2.862646 1.807012 3.562384 3.562410 22 O 2.259541 1.392908 2.062529 3.257764 2.110014 23 O 1.392881 2.259483 2.062511 2.110007 3.257644 21 22 23 21 H 0.000000 22 O 2.075035 0.000000 23 O 2.074873 2.288012 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102741 1.366372 0.287018 2 1 0 0.963827 2.445313 0.238538 3 6 0 0.813678 0.705584 1.466788 4 1 0 0.370362 1.245093 2.299935 5 6 0 0.813821 -0.705854 1.466675 6 1 0 0.370634 -1.245585 2.299749 7 6 0 1.103050 -1.366422 0.286835 8 1 0 0.964263 -2.445370 0.238147 9 6 0 2.082706 0.778980 -0.707341 10 6 0 2.082744 -0.778682 -0.707575 11 1 0 1.882830 1.172056 -1.713247 12 1 0 3.087851 -1.139740 -0.449518 13 1 0 1.882642 -1.171479 -1.713547 14 1 0 3.087722 1.140016 -0.448906 15 6 0 -2.587713 -0.000072 0.207124 16 6 0 -0.755852 -0.691690 -0.889855 17 6 0 -0.755814 0.691711 -0.889768 18 1 0 -2.856977 -0.000032 1.267018 19 1 0 -0.450661 -1.346275 -1.694719 20 1 0 -0.450732 1.346233 -1.694734 21 1 0 -3.494255 -0.000129 -0.423890 22 8 0 -1.797112 1.144028 -0.082738 23 8 0 -1.797098 -1.143984 -0.082790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534984 0.9990429 0.9274124 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 649.1466596056 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000208 0.000021 -0.000052 Ang= -0.02 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) = -500.490586517 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -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 0.000005429 0.000000665 0.000002153 2 1 -0.000000903 -0.000000035 -0.000001751 3 6 -0.000001574 -0.000000497 -0.000000927 4 1 0.000000916 -0.000000264 -0.000000055 5 6 0.000002723 -0.000000157 0.000000527 6 1 0.000000797 0.000000096 -0.000000186 7 6 -0.000002292 -0.000000401 0.000000073 8 1 0.000001961 -0.000000235 0.000000904 9 6 -0.000002267 -0.000000668 -0.000001833 10 6 0.000000712 0.000000443 -0.000000928 11 1 -0.000000842 0.000000018 -0.000000892 12 1 -0.000000482 -0.000000196 -0.000001405 13 1 -0.000000923 0.000000164 -0.000001350 14 1 0.000000126 -0.000000025 -0.000001858 15 6 0.000008412 0.000045600 -0.000001954 16 6 -0.000009128 0.000006328 0.000014960 17 6 -0.000010126 0.000007386 -0.000000022 18 1 0.000005126 -0.000005122 0.000001391 19 1 -0.000003699 0.000002236 -0.000001478 20 1 0.000001672 0.000002759 0.000003450 21 1 -0.000002132 0.000009853 0.000004204 22 8 -0.000012009 -0.000030503 -0.000010685 23 8 0.000018502 -0.000037445 -0.000002339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045600 RMS 0.000009244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030491 RMS 0.000004257 Search for a saddle point. Step number 13 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 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03887 0.00033 0.00208 0.00349 0.00551 Eigenvalues --- 0.01343 0.01445 0.01492 0.01605 0.02303 Eigenvalues --- 0.02437 0.02538 0.02827 0.03211 0.03538 Eigenvalues --- 0.03635 0.04080 0.04362 0.04660 0.05174 Eigenvalues --- 0.05193 0.05472 0.07040 0.07206 0.07505 Eigenvalues --- 0.07507 0.07956 0.08524 0.09166 0.09529 Eigenvalues --- 0.09711 0.10191 0.10658 0.11037 0.11804 Eigenvalues --- 0.11868 0.12681 0.14573 0.18608 0.18955 Eigenvalues --- 0.23208 0.25511 0.25855 0.25894 0.28658 Eigenvalues --- 0.29297 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31972 0.32764 0.33982 0.35267 0.35273 Eigenvalues --- 0.35974 0.36065 0.37415 0.38792 0.39114 Eigenvalues --- 0.41571 0.41605 0.43842 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 -0.56554 -0.55779 -0.17534 0.17447 0.15375 D82 R21 D30 D4 D35 1 -0.15242 0.12325 0.11861 -0.11666 -0.11281 RFO step: Lambda0=1.457709786D-10 Lambda=-3.44515112D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025324 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R4 4.34810 0.00000 0.00000 0.00017 0.00017 4.34828 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R7 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R8 2.61304 0.00000 0.00000 0.00002 0.00002 2.61305 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 4.34858 0.00000 0.00000 -0.00014 -0.00014 4.34843 R12 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R13 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.06653 0.00000 0.00000 0.00001 0.00001 2.06654 R18 2.08727 0.00000 0.00000 -0.00001 -0.00001 2.08726 R19 2.68450 -0.00003 0.00000 -0.00013 -0.00013 2.68437 R20 2.68425 0.00003 0.00000 0.00017 0.00017 2.68442 R21 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R23 2.63216 -0.00001 0.00000 -0.00005 -0.00005 2.63212 R24 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R25 2.63221 -0.00002 0.00000 -0.00008 -0.00008 2.63213 A1 2.07694 0.00000 0.00000 0.00002 0.00002 2.07696 A2 2.02368 0.00000 0.00000 0.00000 0.00000 2.02369 A3 1.73626 0.00000 0.00000 -0.00003 -0.00003 1.73624 A4 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A5 1.69853 0.00000 0.00000 0.00001 0.00001 1.69853 A6 1.64400 0.00000 0.00000 -0.00004 -0.00004 1.64396 A7 2.09668 0.00000 0.00000 0.00000 0.00000 2.09669 A8 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A9 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A10 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A11 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06894 A12 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A13 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07696 A14 2.10611 0.00000 0.00000 -0.00002 -0.00002 2.10609 A15 1.69841 0.00000 0.00000 0.00007 0.00007 1.69847 A16 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A17 1.73626 0.00000 0.00000 0.00001 0.00001 1.73627 A18 1.64387 0.00000 0.00000 0.00002 0.00002 1.64389 A19 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A20 1.92274 0.00000 0.00000 0.00001 0.00001 1.92275 A21 1.88595 0.00000 0.00000 0.00000 0.00000 1.88596 A22 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A23 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A24 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A25 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A26 1.88598 0.00000 0.00000 0.00000 0.00000 1.88598 A27 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A28 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 A31 1.93009 0.00000 0.00000 -0.00004 -0.00004 1.93006 A32 1.91216 0.00000 0.00000 0.00007 0.00007 1.91222 A33 1.91229 -0.00001 0.00000 -0.00011 -0.00011 1.91218 A34 1.91798 -0.00001 0.00000 -0.00003 -0.00003 1.91794 A35 1.91791 0.00001 0.00000 0.00004 0.00004 1.91795 A36 1.87253 0.00001 0.00000 0.00007 0.00007 1.87260 A37 1.86832 0.00000 0.00000 0.00004 0.00004 1.86836 A38 1.54591 0.00000 0.00000 0.00006 0.00006 1.54597 A39 1.78481 0.00000 0.00000 0.00009 0.00009 1.78490 A40 2.22100 0.00000 0.00000 -0.00010 -0.00010 2.22090 A41 1.90149 0.00001 0.00000 0.00007 0.00007 1.90156 A42 2.03272 0.00000 0.00000 -0.00007 -0.00007 2.03265 A43 1.86844 0.00000 0.00000 -0.00004 -0.00004 1.86840 A44 1.54615 0.00000 0.00000 -0.00008 -0.00008 1.54607 A45 1.78473 0.00000 0.00000 0.00010 0.00010 1.78483 A46 2.22083 0.00000 0.00000 0.00006 0.00006 2.22089 A47 1.90154 0.00000 0.00000 0.00001 0.00001 1.90155 A48 2.03268 0.00000 0.00000 -0.00005 -0.00005 2.03263 A49 1.84704 0.00001 0.00000 0.00017 0.00017 1.84720 A50 1.84714 -0.00002 0.00000 0.00004 0.00004 1.84718 D1 0.09528 0.00000 0.00000 -0.00007 -0.00007 0.09521 D2 2.98729 0.00000 0.00000 -0.00003 -0.00003 2.98726 D3 2.81016 0.00000 0.00000 -0.00001 -0.00001 2.81014 D4 -0.58102 0.00000 0.00000 0.00003 0.00003 -0.58100 D5 -1.73963 0.00000 0.00000 -0.00005 -0.00005 -1.73968 D6 1.15237 0.00000 0.00000 -0.00001 -0.00001 1.15236 D7 -3.00528 0.00000 0.00000 0.00006 0.00006 -3.00521 D8 -0.83033 0.00000 0.00000 0.00008 0.00008 -0.83025 D9 1.16935 0.00000 0.00000 0.00007 0.00007 1.16942 D10 0.55065 0.00000 0.00000 0.00000 0.00000 0.55065 D11 2.72560 0.00000 0.00000 0.00001 0.00001 2.72561 D12 -1.55791 0.00000 0.00000 0.00001 0.00001 -1.55790 D13 -1.21332 0.00000 0.00000 0.00002 0.00002 -1.21331 D14 0.96162 0.00000 0.00000 0.00003 0.00003 0.96165 D15 2.96130 0.00000 0.00000 0.00003 0.00003 2.96133 D16 -3.11057 0.00000 0.00000 0.00003 0.00003 -3.11055 D17 0.92582 0.00000 0.00000 0.00000 0.00000 0.92582 D18 -1.11266 0.00000 0.00000 0.00006 0.00006 -1.11259 D19 -0.99643 0.00000 0.00000 0.00004 0.00004 -0.99639 D20 3.03996 0.00000 0.00000 0.00002 0.00002 3.03998 D21 1.00149 0.00000 0.00000 0.00008 0.00008 1.00156 D22 1.12713 0.00000 0.00000 0.00004 0.00004 1.12716 D23 -1.11967 0.00000 0.00000 0.00001 0.00001 -1.11966 D24 3.12504 0.00000 0.00000 0.00007 0.00007 3.12512 D25 -2.89298 0.00000 0.00000 -0.00003 -0.00003 -2.89301 D26 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D27 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D28 2.89299 0.00000 0.00000 -0.00003 -0.00003 2.89295 D29 -2.98718 0.00000 0.00000 -0.00003 -0.00003 -2.98721 D30 0.58085 0.00000 0.00000 0.00008 0.00008 0.58093 D31 -1.15234 0.00000 0.00000 0.00003 0.00003 -1.15232 D32 -0.09512 0.00000 0.00000 -0.00006 -0.00006 -0.09518 D33 -2.81027 0.00000 0.00000 0.00005 0.00005 -2.81022 D34 1.73973 0.00000 0.00000 -0.00001 -0.00001 1.73972 D35 -0.55025 0.00000 0.00000 -0.00005 -0.00005 -0.55030 D36 1.55832 0.00000 0.00000 -0.00005 -0.00005 1.55827 D37 -2.72521 0.00000 0.00000 -0.00005 -0.00005 -2.72525 D38 3.00540 0.00000 0.00000 0.00005 0.00005 3.00545 D39 -1.16922 0.00000 0.00000 0.00005 0.00005 -1.16917 D40 0.83044 0.00000 0.00000 0.00006 0.00006 0.83050 D41 1.21352 0.00000 0.00000 0.00003 0.00003 1.21355 D42 -2.96110 0.00000 0.00000 0.00003 0.00003 -2.96107 D43 -0.96144 0.00000 0.00000 0.00004 0.00004 -0.96140 D44 0.99660 0.00000 0.00000 0.00002 0.00002 0.99662 D45 -3.03972 0.00000 0.00000 -0.00006 -0.00006 -3.03977 D46 -1.00125 0.00000 0.00000 -0.00011 -0.00011 -1.00136 D47 3.11074 0.00000 0.00000 0.00003 0.00003 3.11077 D48 -0.92558 0.00000 0.00000 -0.00004 -0.00004 -0.92562 D49 1.11288 0.00000 0.00000 -0.00009 -0.00009 1.11279 D50 -1.12698 0.00000 0.00000 0.00002 0.00002 -1.12696 D51 1.11988 0.00000 0.00000 -0.00005 -0.00005 1.11983 D52 -3.12484 0.00000 0.00000 -0.00010 -0.00010 -3.12494 D53 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00023 D54 -2.09757 0.00000 0.00000 0.00001 0.00001 -2.09756 D55 2.16708 0.00000 0.00000 0.00001 0.00001 2.16709 D56 -2.16756 0.00000 0.00000 0.00000 0.00000 -2.16756 D57 2.01829 0.00000 0.00000 0.00000 0.00000 2.01830 D58 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00025 D59 2.09706 0.00000 0.00000 0.00001 0.00001 2.09707 D60 -0.00027 0.00000 0.00000 0.00001 0.00001 -0.00026 D61 -2.01881 0.00000 0.00000 0.00001 0.00001 -2.01880 D62 2.37713 0.00000 0.00000 -0.00099 -0.00099 2.37614 D63 -1.78211 -0.00001 0.00000 -0.00102 -0.00102 -1.78312 D64 0.30250 0.00000 0.00000 -0.00094 -0.00094 0.30156 D65 -2.37711 0.00000 0.00000 0.00091 0.00091 -2.37620 D66 1.78208 0.00000 0.00000 0.00100 0.00100 1.78308 D67 -0.30257 0.00000 0.00000 0.00097 0.00097 -0.30160 D68 -0.00010 0.00000 0.00000 -0.00003 -0.00003 -0.00013 D69 1.77290 0.00000 0.00000 -0.00015 -0.00015 1.77276 D70 -1.91795 0.00000 0.00000 -0.00013 -0.00013 -1.91807 D71 -1.77277 0.00000 0.00000 -0.00009 -0.00009 -1.77286 D72 0.00023 0.00000 0.00000 -0.00021 -0.00021 0.00002 D73 2.59257 0.00000 0.00000 -0.00019 -0.00019 2.59238 D74 1.91776 0.00000 0.00000 0.00012 0.00012 1.91787 D75 -2.59243 0.00000 0.00000 0.00000 0.00000 -2.59242 D76 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D77 2.16131 0.00000 0.00000 -0.00051 -0.00051 2.16080 D78 0.18792 0.00000 0.00000 -0.00062 -0.00062 0.18730 D79 -2.47124 0.00000 0.00000 -0.00042 -0.00042 -2.47165 D80 -2.16126 0.00000 0.00000 0.00055 0.00055 -2.16070 D81 -0.18776 0.00000 0.00000 0.00056 0.00056 -0.18720 D82 2.47107 0.00000 0.00000 0.00061 0.00061 2.47168 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001771 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-1.715274D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3009 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4114 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0871 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3828 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5146 -DE/DX = 0.0 ! ! R11 R(7,16) 2.3012 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5577 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,14) 1.0987 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4206 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4204 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9998 -DE/DX = 0.0 ! ! A2 A(2,1,9) 115.9486 -DE/DX = 0.0 ! ! A3 A(2,1,17) 99.4805 -DE/DX = 0.0 ! ! A4 A(3,1,9) 120.6672 -DE/DX = 0.0 ! ! A5 A(3,1,17) 97.3185 -DE/DX = 0.0 ! ! A6 A(9,1,17) 94.1941 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.1312 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.5407 -DE/DX = 0.0 ! ! A9 A(4,3,5) 119.7619 -DE/DX = 0.0 ! ! A10 A(3,5,6) 119.7618 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.5422 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.1306 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.0013 -DE/DX = 0.0 ! ! A14 A(5,7,10) 120.6713 -DE/DX = 0.0 ! ! A15 A(5,7,16) 97.3115 -DE/DX = 0.0 ! ! A16 A(8,7,10) 115.9491 -DE/DX = 0.0 ! ! A17 A(8,7,16) 99.4801 -DE/DX = 0.0 ! ! A18 A(10,7,16) 94.187 -DE/DX = 0.0 ! ! A19 A(1,9,10) 112.8255 -DE/DX = 0.0 ! ! A20 A(1,9,11) 110.1651 -DE/DX = 0.0 ! ! A21 A(1,9,14) 108.0572 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.9624 -DE/DX = 0.0 ! ! A23 A(10,9,14) 109.1843 -DE/DX = 0.0 ! ! A24 A(11,9,14) 105.3245 -DE/DX = 0.0 ! ! A25 A(7,10,9) 112.8257 -DE/DX = 0.0 ! ! A26 A(7,10,12) 108.0587 -DE/DX = 0.0 ! ! A27 A(7,10,13) 110.1643 -DE/DX = 0.0 ! ! A28 A(9,10,12) 109.184 -DE/DX = 0.0 ! ! A29 A(9,10,13) 110.9631 -DE/DX = 0.0 ! ! A30 A(12,10,13) 105.3231 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5862 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5584 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5662 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8919 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8879 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2881 -DE/DX = 0.0 ! ! A37 A(7,16,17) 107.0471 -DE/DX = 0.0 ! ! A38 A(7,16,19) 88.5743 -DE/DX = 0.0 ! ! A39 A(7,16,23) 102.2619 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2541 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9476 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.466 -DE/DX = 0.0 ! ! A43 A(1,17,16) 107.0537 -DE/DX = 0.0 ! ! A44 A(1,17,20) 88.5879 -DE/DX = 0.0 ! ! A45 A(1,17,22) 102.2578 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.244 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9501 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.464 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8275 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8334 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 5.4593 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 171.1591 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 161.0101 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -33.2901 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) -99.6737 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) 66.0261 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -172.1896 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -47.5744 -DE/DX = 0.0 ! ! D9 D(2,1,9,14) 66.9988 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 31.5499 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 156.1651 -DE/DX = 0.0 ! ! D12 D(3,1,9,14) -89.2617 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) -69.5184 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) 55.0968 -DE/DX = 0.0 ! ! D15 D(17,1,9,14) 169.67 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) -178.2228 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) 53.0454 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) -63.7506 -DE/DX = 0.0 ! ! D19 D(3,1,17,16) -57.0912 -DE/DX = 0.0 ! ! D20 D(3,1,17,20) 174.1769 -DE/DX = 0.0 ! ! D21 D(3,1,17,22) 57.381 -DE/DX = 0.0 ! ! D22 D(9,1,17,16) 64.5796 -DE/DX = 0.0 ! ! D23 D(9,1,17,20) -64.1522 -DE/DX = 0.0 ! ! D24 D(9,1,17,22) 179.0518 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -165.7554 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.002 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.0015 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 165.7559 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) -171.153 -DE/DX = 0.0 ! ! D30 D(3,5,7,10) 33.2801 -DE/DX = 0.0 ! ! D31 D(3,5,7,16) -66.0243 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -5.4497 -DE/DX = 0.0 ! ! D33 D(6,5,7,10) -161.0166 -DE/DX = 0.0 ! ! D34 D(6,5,7,16) 99.679 -DE/DX = 0.0 ! ! D35 D(5,7,10,9) -31.5271 -DE/DX = 0.0 ! ! D36 D(5,7,10,12) 89.2852 -DE/DX = 0.0 ! ! D37 D(5,7,10,13) -156.1428 -DE/DX = 0.0 ! ! D38 D(8,7,10,9) 172.1966 -DE/DX = 0.0 ! ! D39 D(8,7,10,12) -66.9911 -DE/DX = 0.0 ! ! D40 D(8,7,10,13) 47.5809 -DE/DX = 0.0 ! ! D41 D(16,7,10,9) 69.5294 -DE/DX = 0.0 ! ! D42 D(16,7,10,12) -169.6583 -DE/DX = 0.0 ! ! D43 D(16,7,10,13) -55.0863 -DE/DX = 0.0 ! ! D44 D(5,7,16,17) 57.101 -DE/DX = 0.0 ! ! D45 D(5,7,16,19) -174.1629 -DE/DX = 0.0 ! ! D46 D(5,7,16,23) -57.3677 -DE/DX = 0.0 ! ! D47 D(8,7,16,17) 178.2321 -DE/DX = 0.0 ! ! D48 D(8,7,16,19) -53.0318 -DE/DX = 0.0 ! ! D49 D(8,7,16,23) 63.7634 -DE/DX = 0.0 ! ! D50 D(10,7,16,17) -64.5715 -DE/DX = 0.0 ! ! D51 D(10,7,16,19) 64.1647 -DE/DX = 0.0 ! ! D52 D(10,7,16,23) -179.0401 -DE/DX = 0.0 ! ! D53 D(1,9,10,7) -0.0136 -DE/DX = 0.0 ! ! D54 D(1,9,10,12) -120.182 -DE/DX = 0.0 ! ! D55 D(1,9,10,13) 124.1643 -DE/DX = 0.0 ! ! D56 D(11,9,10,7) -124.1919 -DE/DX = 0.0 ! ! D57 D(11,9,10,12) 115.6398 -DE/DX = 0.0 ! ! D58 D(11,9,10,13) -0.014 -DE/DX = 0.0 ! ! D59 D(14,9,10,7) 120.1529 -DE/DX = 0.0 ! ! D60 D(14,9,10,12) -0.0154 -DE/DX = 0.0 ! ! D61 D(14,9,10,13) -115.6692 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 136.1997 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.1072 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 17.3319 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -136.1986 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.1059 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -17.3358 -DE/DX = 0.0 ! ! D68 D(7,16,17,1) -0.0056 -DE/DX = 0.0 ! ! D69 D(7,16,17,20) 101.58 -DE/DX = 0.0 ! ! D70 D(7,16,17,22) -109.8902 -DE/DX = 0.0 ! ! D71 D(19,16,17,1) -101.5722 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0134 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 148.5432 -DE/DX = 0.0 ! ! D74 D(23,16,17,1) 109.8794 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -148.535 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0052 -DE/DX = 0.0 ! ! D77 D(7,16,23,15) 123.8339 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 10.7672 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -141.5915 -DE/DX = 0.0 ! ! D80 D(1,17,22,15) -123.8308 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -10.7577 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 141.5816 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107689 1.366368 0.358366 2 1 0 0.970170 2.445311 0.306104 3 6 0 0.785233 0.705409 1.529354 4 1 0 0.318394 1.244789 2.349636 5 6 0 0.785431 -0.706029 1.529054 6 1 0 0.318763 -1.245889 2.349120 7 6 0 1.108105 -1.366426 0.357821 8 1 0 0.970798 -2.445372 0.305062 9 6 0 2.115545 0.779145 -0.607815 10 6 0 2.115647 -0.778518 -0.608260 11 1 0 1.944327 1.172352 -1.618943 12 1 0 3.113026 -1.139578 -0.321786 13 1 0 1.944235 -1.171184 -1.619566 14 1 0 3.112795 1.140178 -0.320868 15 6 0 -2.578951 -0.000188 0.173419 16 6 0 -0.716624 -0.691595 -0.871140 17 6 0 -0.716640 0.691805 -0.870865 18 1 0 -2.878234 -0.000302 1.225231 19 1 0 -0.388654 -1.346060 -1.667093 20 1 0 -0.388824 1.346448 -1.666745 21 1 0 -3.467191 -0.000189 -0.483108 22 8 0 -1.780474 1.143978 -0.093697 23 8 0 -1.780373 -1.144034 -0.094060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088927 0.000000 3 C 1.382771 2.134900 0.000000 4 H 2.145442 2.458066 1.087076 0.000000 5 C 2.401913 3.385362 1.411438 2.167296 0.000000 6 H 3.377778 4.268864 2.167296 2.490678 1.087077 7 C 2.732794 3.814582 2.401923 3.377783 1.382761 8 H 3.814570 4.890683 3.385372 4.268865 2.134907 9 C 1.514632 2.218838 2.518463 3.491861 2.922525 10 C 2.559468 3.541363 2.922572 4.009119 2.518499 11 H 2.155773 2.505037 3.387226 4.289350 3.844637 12 H 3.280815 4.223447 3.499902 4.542210 3.005207 13 H 3.324333 4.211418 3.844552 4.922891 3.387182 14 H 2.129078 2.585983 3.004977 3.866680 3.499617 15 C 3.936114 4.312114 3.695154 3.831514 3.695271 16 C 3.012477 3.751181 3.157462 3.897980 2.831485 17 C 2.300917 2.702843 2.831405 3.427639 3.157494 18 H 4.301955 4.651454 3.743195 3.610120 3.743368 19 H 3.701188 4.484908 3.975400 4.831825 3.464602 20 H 2.518139 2.635621 3.464734 4.079437 3.975508 21 H 4.848204 5.127718 4.757203 4.889280 4.757289 22 O 2.931775 3.069096 3.067489 3.222621 3.555238 23 O 3.853272 4.539715 3.555031 4.010355 3.067523 6 7 8 9 10 6 H 0.000000 7 C 2.145428 0.000000 8 H 2.458064 1.088927 0.000000 9 C 4.009071 2.559465 3.541370 0.000000 10 C 3.491894 1.514625 2.218838 1.557662 0.000000 11 H 4.922993 3.324493 4.211589 1.098320 2.203797 12 H 3.866903 2.129092 2.585958 2.181348 1.098725 13 H 4.289313 2.155758 2.505061 2.203807 1.098321 14 H 4.541890 3.280620 4.223282 1.098723 2.181351 15 C 3.831736 3.936369 4.312421 4.822445 4.822456 16 C 3.427732 2.301169 2.703068 3.202124 2.845773 17 C 3.898079 3.012587 3.751284 2.845715 3.201978 18 H 3.610458 4.302278 4.651895 5.376376 5.376445 19 H 4.079269 2.518130 2.635525 3.451025 2.777545 20 H 4.831983 3.701263 4.484919 2.777594 3.450833 21 H 4.889451 4.848412 5.127951 5.638249 5.638222 22 O 4.010688 3.853555 4.540037 3.946692 4.374988 23 O 3.222712 2.932057 3.069482 4.375012 3.946768 11 12 13 14 15 11 H 0.000000 12 H 2.897152 0.000000 13 H 2.343535 1.746798 0.000000 14 H 1.746811 2.279756 2.897334 0.000000 15 C 5.004743 5.825980 5.004522 5.825867 0.000000 16 C 3.333792 3.894701 2.805409 4.280496 2.244418 17 C 2.805582 4.280396 3.333397 3.894625 2.244457 18 H 5.720274 6.291773 5.720144 6.291545 1.093562 19 H 3.433295 3.756894 2.339917 4.500427 3.161686 20 H 2.340126 4.500244 3.432763 3.757029 3.161690 21 H 5.652389 6.680081 5.652106 6.680043 1.104535 22 O 4.025086 5.404904 4.643458 4.898541 1.420574 23 O 4.643738 4.898697 4.024998 5.404827 1.420443 16 17 18 19 20 16 C 0.000000 17 C 1.383401 0.000000 18 H 3.089533 3.089518 0.000000 19 H 1.081401 2.212340 4.046555 0.000000 20 H 2.212252 1.081408 4.046532 2.692508 0.000000 21 H 2.862557 2.862646 1.807012 3.562384 3.562410 22 O 2.259541 1.392908 2.062529 3.257764 2.110014 23 O 1.392881 2.259483 2.062511 2.110007 3.257644 21 22 23 21 H 0.000000 22 O 2.075035 0.000000 23 O 2.074873 2.288012 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102741 1.366372 0.287018 2 1 0 0.963827 2.445313 0.238538 3 6 0 0.813678 0.705584 1.466788 4 1 0 0.370362 1.245093 2.299935 5 6 0 0.813821 -0.705854 1.466675 6 1 0 0.370634 -1.245585 2.299749 7 6 0 1.103050 -1.366422 0.286835 8 1 0 0.964263 -2.445370 0.238147 9 6 0 2.082706 0.778980 -0.707341 10 6 0 2.082744 -0.778682 -0.707575 11 1 0 1.882830 1.172056 -1.713247 12 1 0 3.087851 -1.139740 -0.449518 13 1 0 1.882642 -1.171479 -1.713547 14 1 0 3.087722 1.140016 -0.448906 15 6 0 -2.587713 -0.000072 0.207124 16 6 0 -0.755852 -0.691690 -0.889855 17 6 0 -0.755814 0.691711 -0.889768 18 1 0 -2.856977 -0.000032 1.267018 19 1 0 -0.450661 -1.346275 -1.694719 20 1 0 -0.450732 1.346233 -1.694734 21 1 0 -3.494255 -0.000129 -0.423890 22 8 0 -1.797112 1.144028 -0.082738 23 8 0 -1.797098 -1.143984 -0.082790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534984 0.9990429 0.9274124 ********************************************************************** 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 -- -19.16814 -19.16813 -10.28601 -10.23737 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18499 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00639 -0.83059 -0.76108 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60783 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50068 -0.49470 -0.47084 Alpha occ. eigenvalues -- -0.45308 -0.45145 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37951 -0.36270 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32845 -0.32252 -0.31725 -0.27464 -0.19649 Alpha occ. eigenvalues -- -0.19054 Alpha virt. eigenvalues -- -0.00462 0.01542 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11967 0.13057 0.13383 0.14569 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21254 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32864 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47079 0.48268 0.48733 0.50575 0.53041 Alpha virt. eigenvalues -- 0.53413 0.54683 0.57017 0.57364 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62646 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69175 0.72548 0.73815 0.74702 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81298 0.82476 0.83567 Alpha virt. eigenvalues -- 0.84785 0.84911 0.85917 0.86661 0.88235 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89727 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95058 0.96227 0.97338 0.98558 1.01131 Alpha virt. eigenvalues -- 1.05344 1.07621 1.12035 1.12972 1.14032 Alpha virt. eigenvalues -- 1.14816 1.19960 1.20299 1.25154 1.28997 Alpha virt. eigenvalues -- 1.31426 1.32937 1.39988 1.41503 1.44138 Alpha virt. eigenvalues -- 1.46296 1.48671 1.53312 1.56402 1.58411 Alpha virt. eigenvalues -- 1.62897 1.64409 1.67972 1.73247 1.74683 Alpha virt. eigenvalues -- 1.75978 1.79222 1.85799 1.87084 1.89388 Alpha virt. eigenvalues -- 1.89861 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01323 2.01547 2.02322 2.05936 2.07783 Alpha virt. eigenvalues -- 2.09878 2.11354 2.18109 2.18359 2.23789 Alpha virt. eigenvalues -- 2.26191 2.27837 2.27967 2.31630 2.31862 Alpha virt. eigenvalues -- 2.37242 2.41460 2.44861 2.45990 2.46403 Alpha virt. eigenvalues -- 2.48231 2.51090 2.55031 2.59075 2.63365 Alpha virt. eigenvalues -- 2.64877 2.67413 2.69191 2.70154 2.75482 Alpha virt. eigenvalues -- 2.76747 2.80348 2.88872 2.89682 2.94340 Alpha virt. eigenvalues -- 3.13277 3.13758 4.01175 4.12437 4.12773 Alpha virt. eigenvalues -- 4.22309 4.28841 4.36077 4.37992 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16814 -19.16813 -10.28601 -10.23737 -10.23677 1 1 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 2 2S 0.00003 -0.00013 0.00008 -0.00039 -0.00093 3 2PX 0.00000 -0.00005 -0.00004 0.00006 0.00005 4 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 5 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 6 3S -0.00037 0.00097 -0.00054 0.00141 0.00418 7 3PX 0.00005 0.00014 0.00018 -0.00077 -0.00117 8 3PY 0.00017 -0.00039 0.00038 -0.00027 -0.00134 9 3PZ -0.00005 -0.00032 -0.00029 -0.00005 0.00027 10 4XX -0.00001 0.00003 0.00004 -0.00002 -0.00012 11 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 13 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 14 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 15 4YZ 0.00001 0.00002 0.00002 0.00000 0.00001 16 2 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 17 2S -0.00002 0.00006 -0.00012 -0.00010 -0.00006 18 3 C 1S -0.00001 0.00002 -0.00001 -0.00016 -0.00014 19 2S -0.00006 0.00006 -0.00003 -0.00021 -0.00032 20 2PX 0.00002 -0.00007 0.00004 0.00009 0.00005 21 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 22 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 23 3S 0.00072 -0.00065 0.00056 0.00021 0.00042 24 3PX -0.00006 0.00008 -0.00004 -0.00015 -0.00041 25 3PY -0.00021 0.00019 0.00012 -0.00017 -0.00110 26 3PZ -0.00020 0.00026 -0.00013 -0.00011 0.00054 27 4XX -0.00003 0.00008 -0.00003 -0.00015 -0.00015 28 4YY -0.00001 0.00005 -0.00001 -0.00013 -0.00013 29 4ZZ -0.00001 0.00003 0.00000 -0.00014 -0.00013 30 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 31 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 32 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00000 33 4 H 1S -0.00002 0.00004 -0.00003 0.00005 -0.00002 34 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 35 5 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 36 2S 0.00007 -0.00004 -0.00003 -0.00021 0.00032 37 2PX -0.00007 0.00000 0.00004 0.00009 -0.00005 38 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 39 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 40 3S -0.00083 0.00050 0.00056 0.00021 -0.00042 41 3PX 0.00009 -0.00004 -0.00004 -0.00015 0.00041 42 3PY -0.00025 0.00015 -0.00012 0.00018 -0.00110 43 3PZ 0.00031 -0.00012 -0.00013 -0.00010 -0.00054 44 4XX 0.00009 -0.00001 -0.00003 -0.00015 0.00015 45 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 46 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 47 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 48 4XZ 0.00002 0.00000 -0.00002 0.00003 -0.00002 49 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 50 6 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 51 2S -0.00006 0.00002 -0.00005 -0.00014 0.00013 52 7 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 53 2S -0.00014 -0.00001 0.00008 -0.00040 0.00093 54 2PX -0.00005 -0.00002 -0.00004 0.00006 -0.00005 55 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 56 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 57 3S 0.00104 -0.00007 -0.00054 0.00144 -0.00417 58 3PX 0.00012 0.00009 0.00018 -0.00078 0.00116 59 3PY 0.00042 -0.00006 -0.00038 0.00028 -0.00133 60 3PZ -0.00029 -0.00014 -0.00029 -0.00005 -0.00027 61 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 62 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 63 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 64 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 65 4XZ -0.00001 0.00001 0.00002 0.00008 -0.00009 66 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 67 8 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 68 2S 0.00007 -0.00001 -0.00012 -0.00011 0.00006 69 9 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 70 2S -0.00005 0.00012 -0.00005 -0.00009 -0.00007 71 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 72 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 73 2PZ 0.00000 -0.00002 0.00000 0.00005 -0.00002 74 3S 0.00038 -0.00088 0.00003 0.00021 -0.00052 75 3PX -0.00022 0.00041 -0.00022 -0.00031 -0.00031 76 3PY -0.00017 0.00004 -0.00017 0.00004 0.00019 77 3PZ 0.00003 -0.00017 0.00006 -0.00028 -0.00052 78 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 79 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 80 4ZZ 0.00000 0.00002 -0.00002 -0.00003 -0.00003 81 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 82 4XZ 0.00000 0.00003 -0.00002 0.00002 0.00001 83 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 84 10 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 85 2S 0.00013 -0.00001 -0.00005 -0.00009 0.00007 86 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 87 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 88 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 89 3S -0.00095 0.00011 0.00003 0.00021 0.00052 90 3PX 0.00046 -0.00010 -0.00022 -0.00031 0.00031 91 3PY -0.00008 0.00015 0.00017 -0.00004 0.00019 92 3PZ -0.00017 -0.00002 0.00006 -0.00029 0.00052 93 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 94 4YY 0.00003 0.00001 -0.00003 -0.00005 0.00004 95 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 96 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 97 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 98 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 99 11 H 1S -0.00003 0.00006 -0.00002 -0.00003 -0.00004 100 2S 0.00001 -0.00002 0.00007 -0.00036 -0.00027 101 12 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 102 2S -0.00009 0.00004 0.00011 0.00032 -0.00036 103 13 H 1S 0.00007 -0.00001 -0.00002 -0.00003 0.00004 104 2S -0.00003 0.00001 0.00007 -0.00037 0.00027 105 14 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 106 2S 0.00007 -0.00007 0.00011 0.00031 0.00036 107 15 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 108 2S 0.00022 0.00029 0.04865 -0.00053 0.00000 109 2PX 0.00016 0.00022 0.00093 0.00014 0.00000 110 2PY -0.00035 0.00026 0.00000 0.00000 -0.00006 111 2PZ -0.00004 -0.00006 -0.00040 -0.00001 0.00000 112 3S -0.00165 -0.00222 -0.01346 0.00269 0.00001 113 3PX -0.00049 -0.00065 -0.00021 0.00125 0.00001 114 3PY 0.00095 -0.00071 0.00000 0.00000 -0.00003 115 3PZ 0.00007 0.00009 0.00041 -0.00116 0.00000 116 4XX 0.00009 0.00012 -0.00874 0.00018 0.00000 117 4YY 0.00022 0.00030 -0.00875 0.00004 0.00000 118 4ZZ 0.00002 0.00002 -0.00880 -0.00009 0.00000 119 4XY -0.00015 0.00011 0.00000 0.00000 0.00004 120 4XZ -0.00003 -0.00004 -0.00006 -0.00017 0.00000 121 4YZ 0.00005 -0.00004 0.00000 0.00000 -0.00006 122 16 C 1S 0.00001 -0.00001 -0.00012 0.70487 -0.69952 123 2S 0.00027 0.00011 -0.00037 0.03474 -0.03548 124 2PX -0.00026 0.00001 -0.00006 -0.00042 0.00032 125 2PY -0.00014 -0.00005 -0.00013 -0.00028 -0.00007 126 2PZ 0.00023 0.00001 0.00003 0.00052 -0.00061 127 3S -0.00209 -0.00008 0.00100 -0.00735 0.01888 128 3PX 0.00108 -0.00034 -0.00084 -0.00005 0.00001 129 3PY 0.00067 0.00011 0.00051 0.00053 0.00447 130 3PZ -0.00100 0.00028 0.00071 -0.00061 0.00249 131 4XX 0.00010 -0.00001 0.00012 -0.00641 0.00608 132 4YY 0.00011 -0.00010 -0.00003 -0.00645 0.00587 133 4ZZ 0.00005 -0.00004 -0.00006 -0.00637 0.00605 134 4XY 0.00007 0.00003 -0.00004 0.00009 0.00004 135 4XZ -0.00007 0.00000 -0.00017 -0.00020 0.00020 136 4YZ -0.00006 -0.00004 -0.00001 0.00008 -0.00001 137 17 C 1S -0.00001 0.00000 -0.00012 0.69918 0.70521 138 2S 0.00002 0.00029 -0.00037 0.03446 0.03576 139 2PX 0.00009 -0.00024 -0.00006 -0.00042 -0.00033 140 2PY 0.00000 0.00015 0.00013 0.00028 -0.00006 141 2PZ -0.00006 0.00022 0.00003 0.00052 0.00061 142 3S 0.00052 -0.00203 0.00100 -0.00719 -0.01894 143 3PX -0.00063 0.00094 -0.00084 -0.00005 -0.00001 144 3PY 0.00008 -0.00067 -0.00051 -0.00057 0.00447 145 3PZ 0.00056 -0.00087 0.00071 -0.00059 -0.00249 146 4XX -0.00004 0.00009 0.00012 -0.00636 -0.00614 147 4YY -0.00012 0.00008 -0.00003 -0.00640 -0.00592 148 4ZZ -0.00005 0.00004 -0.00006 -0.00632 -0.00610 149 4XY -0.00001 -0.00007 0.00004 -0.00009 0.00004 150 4XZ 0.00002 -0.00007 -0.00017 -0.00019 -0.00020 151 4YZ 0.00002 0.00007 0.00001 -0.00008 -0.00001 152 18 H 1S 0.00010 0.00014 -0.00017 -0.00001 0.00000 153 2S 0.00008 0.00011 0.00248 0.00024 0.00000 154 19 H 1S 0.00008 0.00008 0.00006 -0.00027 0.00008 155 2S -0.00001 0.00010 0.00031 0.00163 -0.00088 156 20 H 1S 0.00006 0.00010 0.00006 -0.00027 -0.00008 157 2S 0.00010 0.00002 0.00031 0.00162 0.00089 158 21 H 1S 0.00008 0.00010 -0.00010 -0.00021 0.00000 159 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 160 22 O 1S -0.14338 0.98230 -0.00006 -0.00003 -0.00013 161 2S -0.00364 0.02549 0.00005 0.00011 -0.00031 162 2PX -0.00003 0.00012 0.00010 -0.00010 -0.00007 163 2PY 0.00015 -0.00086 0.00000 -0.00004 0.00003 164 2PZ 0.00005 -0.00031 -0.00005 0.00003 0.00003 165 3S -0.00216 0.01298 0.00094 -0.00009 0.00324 166 3PX -0.00011 0.00029 -0.00058 0.00043 0.00052 167 3PY -0.00003 -0.00039 0.00045 0.00072 -0.00023 168 3PZ 0.00011 -0.00019 0.00039 0.00015 -0.00001 169 4XX 0.00119 -0.00813 -0.00014 -0.00015 -0.00034 170 4YY 0.00116 -0.00820 -0.00049 -0.00001 -0.00036 171 4ZZ 0.00123 -0.00811 0.00005 -0.00005 -0.00033 172 4XY 0.00001 -0.00003 -0.00025 0.00003 0.00016 173 4XZ 0.00001 0.00003 0.00017 0.00030 0.00037 174 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 175 23 O 1S 0.98229 0.14340 -0.00006 -0.00003 0.00013 176 2S 0.02547 0.00380 0.00005 0.00011 0.00031 177 2PX 0.00013 0.00001 0.00010 -0.00010 0.00007 178 2PY 0.00087 0.00010 0.00000 0.00004 0.00003 179 2PZ -0.00031 -0.00004 -0.00005 0.00003 -0.00003 180 3S 0.01306 0.00164 0.00094 -0.00007 -0.00324 181 3PX 0.00031 -0.00002 -0.00058 0.00043 -0.00052 182 3PY 0.00037 0.00014 -0.00045 -0.00072 -0.00023 183 3PZ -0.00021 0.00006 0.00039 0.00015 0.00001 184 4XX -0.00813 -0.00118 -0.00014 -0.00015 0.00034 185 4YY -0.00819 -0.00123 -0.00049 -0.00001 0.00036 186 4ZZ -0.00812 -0.00114 0.00005 -0.00005 0.00033 187 4XY 0.00003 0.00000 0.00026 -0.00004 0.00016 188 4XZ 0.00003 0.00002 0.00017 0.00031 -0.00037 189 4YZ 0.00001 0.00000 -0.00004 0.00014 -0.00014 6 7 8 9 10 O O O O O Eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18499 -10.16918 1 1 C 1S 0.10469 0.14035 -0.65774 0.72306 -0.01364 2 2S 0.00510 0.00706 -0.03437 0.03632 -0.00087 3 2PX -0.00010 0.00002 0.00015 -0.00004 -0.00002 4 2PY 0.00007 -0.00006 0.00051 -0.00015 0.00007 5 2PZ 0.00007 -0.00009 0.00020 -0.00011 -0.00022 6 3S 0.00060 0.00022 0.02234 -0.01384 0.00246 7 3PX 0.00117 0.00128 0.00034 -0.00005 -0.00029 8 3PY -0.00039 -0.00038 -0.00681 0.00148 -0.00053 9 3PZ -0.00130 -0.00140 0.00024 0.00030 0.00129 10 4XX -0.00117 -0.00142 0.00560 -0.00662 0.00008 11 4YY -0.00099 -0.00132 0.00544 -0.00638 0.00013 12 4ZZ -0.00113 -0.00135 0.00551 -0.00641 -0.00004 13 4XY 0.00003 0.00001 0.00003 -0.00003 0.00000 14 4XZ 0.00006 0.00009 0.00000 -0.00013 0.00003 15 4YZ -0.00007 -0.00007 0.00001 -0.00008 0.00003 16 2 H 1S -0.00011 -0.00008 0.00017 -0.00010 -0.00003 17 2S 0.00042 0.00025 -0.00019 0.00167 0.00004 18 3 C 1S 0.00169 0.00238 -0.01238 0.01393 0.69789 19 2S -0.00016 -0.00012 -0.00037 0.00035 0.03470 20 2PX -0.00008 -0.00004 0.00011 -0.00008 -0.00014 21 2PY 0.00005 -0.00007 0.00011 -0.00010 0.00011 22 2PZ 0.00013 0.00012 0.00004 0.00013 -0.00024 23 3S 0.00107 0.00157 -0.00923 0.00349 -0.00773 24 3PX 0.00017 0.00023 -0.00198 0.00051 0.00012 25 3PY 0.00017 0.00036 0.00028 0.00048 -0.00070 26 3PZ -0.00065 -0.00122 0.00500 -0.00160 0.00106 27 4XX -0.00012 -0.00009 0.00013 -0.00021 -0.00667 28 4YY -0.00005 -0.00011 0.00024 -0.00021 -0.00671 29 4ZZ -0.00008 -0.00007 0.00018 -0.00024 -0.00655 30 4XY -0.00003 -0.00006 0.00004 -0.00002 -0.00002 31 4XZ -0.00004 -0.00002 -0.00002 0.00003 -0.00010 32 4YZ -0.00004 0.00001 -0.00009 0.00016 0.00001 33 4 H 1S -0.00001 -0.00001 -0.00006 -0.00008 -0.00030 34 2S 0.00027 0.00029 -0.00096 0.00028 0.00136 35 5 C 1S 0.00173 -0.00235 0.01354 0.01282 0.70567 36 2S -0.00016 0.00012 0.00040 0.00032 0.03510 37 2PX -0.00008 0.00004 -0.00012 -0.00007 -0.00014 38 2PY -0.00005 -0.00007 0.00012 0.00009 -0.00011 39 2PZ 0.00013 -0.00012 -0.00003 0.00014 -0.00024 40 3S 0.00110 -0.00155 0.00950 0.00268 -0.00792 41 3PX 0.00017 -0.00023 0.00202 0.00034 0.00011 42 3PY -0.00018 0.00036 0.00024 -0.00050 0.00066 43 3PZ -0.00066 0.00121 -0.00512 -0.00116 0.00110 44 4XX -0.00012 0.00009 -0.00015 -0.00020 -0.00674 45 4YY -0.00005 0.00011 -0.00025 -0.00019 -0.00678 46 4ZZ -0.00008 0.00007 -0.00020 -0.00022 -0.00662 47 4XY 0.00003 -0.00005 0.00004 0.00002 0.00002 48 4XZ -0.00004 0.00002 0.00002 0.00003 -0.00010 49 4YZ 0.00004 0.00002 -0.00010 -0.00016 -0.00001 50 6 H 1S -0.00001 0.00001 0.00005 -0.00008 -0.00030 51 2S 0.00027 -0.00028 0.00098 0.00019 0.00137 52 7 C 1S 0.10680 -0.13825 0.71773 0.66366 -0.01379 53 2S 0.00521 -0.00696 0.03738 0.03322 -0.00088 54 2PX -0.00010 -0.00003 -0.00015 -0.00003 -0.00002 55 2PY -0.00007 -0.00006 0.00052 0.00011 -0.00007 56 2PZ 0.00007 0.00009 -0.00021 -0.00009 -0.00022 57 3S 0.00062 -0.00021 -0.02345 -0.01186 0.00250 58 3PX 0.00120 -0.00126 -0.00034 -0.00002 -0.00029 59 3PY 0.00040 -0.00037 -0.00691 -0.00089 0.00055 60 3PZ -0.00132 0.00138 -0.00021 0.00032 0.00130 61 4XX -0.00119 0.00140 -0.00615 -0.00612 0.00008 62 4YY -0.00101 0.00130 -0.00597 -0.00588 0.00013 63 4ZZ -0.00116 0.00133 -0.00605 -0.00592 -0.00004 64 4XY -0.00003 0.00001 0.00004 0.00003 0.00000 65 4XZ 0.00006 -0.00009 -0.00001 -0.00013 0.00003 66 4YZ 0.00007 -0.00007 0.00002 0.00008 -0.00003 67 8 H 1S -0.00011 0.00008 -0.00017 -0.00009 -0.00003 68 2S 0.00042 -0.00024 0.00033 0.00164 0.00004 69 9 C 1S 0.68790 0.69447 0.13503 -0.11197 0.00025 70 2S 0.03449 0.03550 0.00749 -0.00587 -0.00017 71 2PX -0.00008 -0.00014 0.00013 0.00005 -0.00002 72 2PY 0.00002 -0.00006 0.00008 -0.00001 0.00004 73 2PZ 0.00002 0.00002 -0.00003 -0.00008 -0.00010 74 3S -0.00963 -0.01807 -0.01270 0.00514 0.00051 75 3PX 0.00047 0.00111 0.00247 -0.00118 -0.00003 76 3PY -0.00106 0.00253 0.00161 0.00051 0.00004 77 3PZ -0.00031 -0.00046 -0.00308 0.00113 0.00041 78 4XX -0.00625 -0.00603 -0.00108 0.00086 -0.00004 79 4YY -0.00656 -0.00596 -0.00100 0.00091 -0.00005 80 4ZZ -0.00625 -0.00606 -0.00100 0.00080 -0.00004 81 4XY 0.00006 -0.00001 -0.00014 0.00013 -0.00001 82 4XZ 0.00008 0.00010 -0.00004 0.00007 -0.00006 83 4YZ -0.00004 0.00000 0.00013 -0.00011 0.00001 84 10 C 1S 0.70018 -0.68219 -0.14381 -0.09970 0.00025 85 2S 0.03512 -0.03488 -0.00795 -0.00520 -0.00017 86 2PX -0.00009 0.00014 -0.00013 0.00006 -0.00002 87 2PY -0.00002 -0.00006 0.00008 0.00001 -0.00004 88 2PZ 0.00002 -0.00002 0.00002 -0.00008 -0.00010 89 3S -0.00996 0.01790 0.01309 0.00402 0.00051 90 3PX 0.00049 -0.00110 -0.00257 -0.00096 -0.00003 91 3PY 0.00101 0.00255 0.00156 -0.00064 -0.00004 92 3PZ -0.00032 0.00046 0.00317 0.00086 0.00041 93 4XX -0.00636 0.00592 0.00115 0.00076 -0.00004 94 4YY -0.00666 0.00585 0.00107 0.00082 -0.00005 95 4ZZ -0.00636 0.00594 0.00107 0.00071 -0.00004 96 4XY -0.00006 -0.00001 -0.00015 -0.00012 0.00001 97 4XZ 0.00008 -0.00010 0.00005 0.00007 -0.00006 98 4YZ 0.00004 0.00000 0.00014 0.00010 -0.00001 99 11 H 1S -0.00009 0.00026 0.00025 -0.00008 0.00001 100 2S 0.00191 0.00212 0.00015 -0.00032 0.00023 101 12 H 1S -0.00012 -0.00015 -0.00042 -0.00009 -0.00005 102 2S 0.00183 -0.00184 -0.00031 -0.00016 -0.00015 103 13 H 1S -0.00009 -0.00026 -0.00025 -0.00006 0.00001 104 2S 0.00195 -0.00208 -0.00018 -0.00030 0.00023 105 14 H 1S -0.00012 0.00015 0.00041 -0.00012 -0.00005 106 2S 0.00180 0.00187 0.00029 -0.00018 -0.00015 107 15 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 108 2S -0.00007 0.00000 0.00000 0.00007 0.00000 109 2PX -0.00001 0.00000 0.00000 0.00009 -0.00002 110 2PY 0.00000 -0.00002 -0.00007 0.00000 0.00000 111 2PZ 0.00004 0.00000 0.00000 0.00004 -0.00011 112 3S 0.00025 0.00000 -0.00001 -0.00014 0.00050 113 3PX 0.00007 0.00000 -0.00001 -0.00014 0.00051 114 3PY 0.00000 0.00010 0.00034 -0.00001 0.00000 115 3PZ -0.00023 0.00000 -0.00002 -0.00047 0.00033 116 4XX -0.00001 0.00000 0.00000 0.00006 -0.00002 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 118 4ZZ -0.00003 0.00000 0.00000 0.00005 -0.00002 119 4XY 0.00000 0.00002 -0.00001 0.00000 0.00000 120 4XZ -0.00001 0.00000 0.00000 0.00001 -0.00004 121 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 122 16 C 1S 0.00001 0.00002 -0.00020 -0.00010 0.00001 123 2S -0.00010 0.00020 -0.00135 -0.00050 -0.00027 124 2PX -0.00012 0.00009 -0.00016 -0.00008 -0.00007 125 2PY 0.00004 -0.00006 0.00008 -0.00005 -0.00017 126 2PZ 0.00003 -0.00005 -0.00009 -0.00002 -0.00021 127 3S 0.00045 -0.00068 0.00985 0.00203 0.00078 128 3PX 0.00070 -0.00175 0.00020 0.00036 -0.00034 129 3PY -0.00016 0.00022 0.00197 -0.00069 0.00044 130 3PZ -0.00044 0.00128 0.00400 0.00064 0.00098 131 4XX -0.00009 0.00011 -0.00002 0.00000 -0.00015 132 4YY -0.00007 0.00013 -0.00026 -0.00013 -0.00014 133 4ZZ -0.00012 0.00011 -0.00021 -0.00010 -0.00016 134 4XY -0.00004 -0.00003 0.00004 -0.00006 0.00003 135 4XZ 0.00006 -0.00007 0.00000 0.00006 -0.00006 136 4YZ 0.00005 -0.00004 0.00001 -0.00008 -0.00006 137 17 C 1S 0.00001 -0.00002 0.00019 -0.00012 0.00001 138 2S -0.00010 -0.00020 0.00130 -0.00061 -0.00027 139 2PX -0.00011 -0.00009 0.00015 -0.00009 -0.00007 140 2PY -0.00003 -0.00006 0.00008 0.00005 0.00017 141 2PZ 0.00003 0.00005 0.00009 -0.00003 -0.00020 142 3S 0.00045 0.00069 -0.00964 0.00287 0.00074 143 3PX 0.00067 0.00176 -0.00016 0.00037 -0.00032 144 3PY 0.00016 0.00022 0.00203 0.00052 -0.00042 145 3PZ -0.00042 -0.00128 -0.00393 0.00099 0.00096 146 4XX -0.00009 -0.00011 0.00002 0.00000 -0.00015 147 4YY -0.00007 -0.00013 0.00025 -0.00016 -0.00014 148 4ZZ -0.00012 -0.00011 0.00020 -0.00012 -0.00015 149 4XY 0.00004 -0.00003 0.00004 0.00006 -0.00003 150 4XZ 0.00006 0.00007 0.00000 0.00006 -0.00005 151 4YZ -0.00005 -0.00004 0.00002 0.00008 0.00006 152 18 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 153 2S 0.00011 0.00000 0.00001 0.00027 -0.00018 154 19 H 1S -0.00006 0.00024 -0.00015 -0.00012 0.00008 155 2S -0.00057 0.00084 0.00057 -0.00025 0.00050 156 20 H 1S -0.00006 -0.00024 0.00013 -0.00013 0.00007 157 2S -0.00056 -0.00085 -0.00059 -0.00020 0.00048 158 21 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 159 2S -0.00007 0.00000 -0.00001 -0.00017 0.00029 160 22 O 1S -0.00003 -0.00005 -0.00011 0.00006 0.00004 161 2S -0.00012 -0.00022 -0.00054 0.00029 0.00025 162 2PX -0.00001 -0.00001 -0.00006 0.00002 -0.00003 163 2PY 0.00000 0.00000 0.00001 -0.00002 -0.00003 164 2PZ 0.00000 0.00001 0.00001 -0.00004 -0.00003 165 3S 0.00062 0.00137 0.00356 -0.00164 -0.00143 166 3PX 0.00021 0.00035 0.00146 -0.00053 -0.00017 167 3PY -0.00010 -0.00014 -0.00051 0.00020 0.00052 168 3PZ -0.00012 -0.00028 -0.00046 0.00034 0.00010 169 4XX -0.00005 -0.00010 -0.00011 0.00012 0.00010 170 4YY -0.00008 -0.00015 -0.00031 0.00015 0.00000 171 4ZZ -0.00007 -0.00012 -0.00034 0.00021 0.00014 172 4XY -0.00004 -0.00004 -0.00008 0.00002 0.00003 173 4XZ -0.00003 -0.00003 -0.00004 0.00003 0.00003 174 4YZ 0.00002 0.00003 0.00002 0.00001 0.00000 175 23 O 1S -0.00003 0.00005 0.00011 0.00005 0.00004 176 2S -0.00013 0.00022 0.00056 0.00024 0.00025 177 2PX -0.00001 0.00001 0.00006 0.00002 -0.00003 178 2PY 0.00000 0.00000 0.00002 0.00002 0.00003 179 2PZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 180 3S 0.00064 -0.00136 -0.00369 -0.00133 -0.00145 181 3PX 0.00022 -0.00035 -0.00150 -0.00041 -0.00018 182 3PY 0.00011 -0.00014 -0.00052 -0.00016 -0.00052 183 3PZ -0.00013 0.00028 0.00048 0.00030 0.00011 184 4XX -0.00005 0.00010 0.00012 0.00011 0.00009 185 4YY -0.00008 0.00015 0.00032 0.00012 0.00000 186 4ZZ -0.00007 0.00012 0.00035 0.00018 0.00014 187 4XY 0.00004 -0.00004 -0.00008 -0.00001 -0.00003 188 4XZ -0.00003 0.00003 0.00004 0.00002 0.00003 189 4YZ -0.00002 0.00003 0.00002 -0.00001 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10211 -1.00639 -0.83059 -0.76108 1 1 C 1S -0.01345 -0.00220 -0.00284 -0.09083 0.01507 2 2S -0.00064 0.00217 0.00019 0.16945 -0.02977 3 2PX -0.00005 -0.00174 -0.00174 0.01465 -0.01410 4 2PY 0.00005 -0.00066 0.00046 -0.04658 0.00963 5 2PZ -0.00010 -0.00015 -0.00041 0.01668 -0.01498 6 3S 0.00374 0.00810 0.02417 0.13003 -0.01715 7 3PX -0.00002 -0.00079 -0.00466 0.00259 -0.00143 8 3PY -0.00115 -0.00311 -0.01141 -0.01294 -0.00027 9 3PZ 0.00114 -0.00202 0.00117 -0.00367 -0.00733 10 4XX 0.00013 0.00013 0.00000 -0.00594 0.00188 11 4YY 0.00002 -0.00037 -0.00083 0.00085 -0.00037 12 4ZZ -0.00013 -0.00034 -0.00064 -0.00009 -0.00054 13 4XY -0.00005 0.00009 0.00020 -0.00234 0.00106 14 4XZ 0.00006 -0.00003 -0.00010 -0.00570 0.00205 15 4YZ 0.00007 0.00001 -0.00014 -0.00227 0.00148 16 2 H 1S 0.00000 0.00048 0.00093 0.03694 -0.00501 17 2S 0.00002 0.00152 0.00347 0.00571 -0.00021 18 3 C 1S 0.70596 -0.00162 -0.00106 -0.09183 0.02764 19 2S 0.03582 0.00206 0.00130 0.17564 -0.05299 20 2PX -0.00008 -0.00094 -0.00080 0.01145 -0.00582 21 2PY -0.00029 -0.00019 0.00087 -0.02827 0.01095 22 2PZ -0.00031 -0.00123 -0.00064 -0.05057 0.00536 23 3S -0.01698 0.00147 -0.00885 0.10902 -0.03559 24 3PX -0.00026 -0.00114 -0.00281 -0.00083 -0.00033 25 3PY 0.00338 -0.00004 0.00000 -0.00133 0.00319 26 3PZ 0.00282 0.00032 0.00616 -0.00075 0.00016 27 4XX -0.00649 0.00009 0.00023 -0.00844 0.00268 28 4YY -0.00610 -0.00009 -0.00037 0.00290 -0.00093 29 4ZZ -0.00635 -0.00015 -0.00023 0.00103 0.00080 30 4XY -0.00004 0.00003 0.00002 -0.00046 0.00030 31 4XZ -0.00013 0.00023 0.00022 -0.00449 0.00189 32 4YZ -0.00013 -0.00005 -0.00009 -0.00012 -0.00017 33 4 H 1S -0.00023 0.00030 0.00023 0.03509 -0.01342 34 2S 0.00082 0.00016 -0.00072 0.00135 -0.00330 35 5 C 1S -0.69818 -0.00162 0.00106 -0.09184 0.02765 36 2S -0.03543 0.00206 -0.00129 0.17564 -0.05300 37 2PX 0.00008 -0.00094 0.00080 0.01145 -0.00582 38 2PY -0.00029 0.00019 0.00087 0.02828 -0.01094 39 2PZ 0.00030 -0.00123 0.00064 -0.05056 0.00537 40 3S 0.01689 0.00146 0.00885 0.10903 -0.03559 41 3PX 0.00026 -0.00114 0.00281 -0.00083 -0.00033 42 3PY 0.00339 0.00003 0.00000 0.00133 -0.00318 43 3PZ -0.00281 0.00032 -0.00616 -0.00076 0.00016 44 4XX 0.00642 0.00009 -0.00023 -0.00844 0.00268 45 4YY 0.00603 -0.00009 0.00037 0.00290 -0.00093 46 4ZZ 0.00627 -0.00015 0.00023 0.00103 0.00080 47 4XY -0.00004 -0.00003 0.00002 0.00046 -0.00030 48 4XZ 0.00013 0.00023 -0.00022 -0.00449 0.00189 49 4YZ -0.00013 0.00005 -0.00009 0.00012 0.00017 50 6 H 1S 0.00023 0.00030 -0.00023 0.03509 -0.01342 51 2S -0.00080 0.00016 0.00072 0.00135 -0.00329 52 7 C 1S 0.01331 -0.00220 0.00284 -0.09083 0.01507 53 2S 0.00063 0.00217 -0.00019 0.16945 -0.02978 54 2PX 0.00005 -0.00174 0.00174 0.01463 -0.01409 55 2PY 0.00005 0.00066 0.00046 0.04658 -0.00964 56 2PZ 0.00010 -0.00015 0.00041 0.01668 -0.01498 57 3S -0.00371 0.00811 -0.02416 0.13003 -0.01715 58 3PX 0.00002 -0.00079 0.00466 0.00259 -0.00143 59 3PY -0.00115 0.00311 -0.01141 0.01294 0.00028 60 3PZ -0.00113 -0.00202 -0.00117 -0.00367 -0.00733 61 4XX -0.00013 0.00013 0.00000 -0.00594 0.00188 62 4YY -0.00002 -0.00037 0.00083 0.00085 -0.00037 63 4ZZ 0.00013 -0.00034 0.00064 -0.00009 -0.00054 64 4XY -0.00005 -0.00009 0.00020 0.00234 -0.00106 65 4XZ -0.00006 -0.00003 0.00010 -0.00570 0.00205 66 4YZ 0.00007 -0.00001 -0.00014 0.00227 -0.00148 67 8 H 1S 0.00000 0.00048 -0.00093 0.03694 -0.00501 68 2S -0.00002 0.00152 -0.00347 0.00571 -0.00021 69 9 C 1S 0.00018 -0.00040 -0.00005 -0.08489 0.01846 70 2S -0.00018 0.00221 0.00292 0.15996 -0.03377 71 2PX 0.00002 -0.00109 -0.00093 -0.02348 -0.00351 72 2PY -0.00003 -0.00046 0.00039 -0.01949 0.00479 73 2PZ -0.00008 0.00003 -0.00028 0.02743 -0.00888 74 3S 0.00038 -0.00405 -0.01573 0.11480 -0.03571 75 3PX 0.00003 0.00390 0.00930 -0.00065 0.00035 76 3PY -0.00019 0.00020 0.00659 -0.00433 -0.00036 77 3PZ 0.00036 -0.00046 -0.00061 0.00303 -0.00253 78 4XX -0.00003 0.00020 0.00022 -0.00109 0.00101 79 4YY -0.00004 0.00035 0.00009 0.00166 -0.00025 80 4ZZ -0.00003 0.00026 0.00026 -0.00009 0.00003 81 4XY 0.00000 0.00015 -0.00021 -0.00007 0.00015 82 4XZ -0.00004 0.00011 0.00020 -0.00254 0.00072 83 4YZ -0.00005 0.00008 0.00013 0.00008 0.00002 84 10 C 1S -0.00018 -0.00040 0.00004 -0.08489 0.01847 85 2S 0.00018 0.00221 -0.00292 0.15996 -0.03377 86 2PX -0.00002 -0.00109 0.00093 -0.02348 -0.00351 87 2PY -0.00003 0.00046 0.00039 0.01948 -0.00479 88 2PZ 0.00008 0.00003 0.00028 0.02744 -0.00889 89 3S -0.00038 -0.00406 0.01572 0.11480 -0.03571 90 3PX -0.00003 0.00390 -0.00929 -0.00065 0.00035 91 3PY -0.00019 -0.00020 0.00659 0.00433 0.00036 92 3PZ -0.00036 -0.00046 0.00061 0.00303 -0.00252 93 4XX 0.00003 0.00020 -0.00022 -0.00109 0.00101 94 4YY 0.00004 0.00035 -0.00009 0.00166 -0.00025 95 4ZZ 0.00003 0.00026 -0.00026 -0.00009 0.00003 96 4XY 0.00000 -0.00015 -0.00021 0.00007 -0.00015 97 4XZ 0.00004 0.00011 -0.00020 -0.00254 0.00072 98 4YZ -0.00005 -0.00008 0.00013 -0.00008 -0.00002 99 11 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00618 100 2S 0.00024 0.00037 0.00023 0.00578 0.00201 101 12 H 1S 0.00006 0.00003 0.00006 0.04104 -0.01214 102 2S 0.00009 -0.00141 0.00301 0.00393 -0.00229 103 13 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00617 104 2S -0.00023 0.00037 -0.00023 0.00578 0.00201 105 14 H 1S -0.00006 0.00003 -0.00006 0.04104 -0.01213 106 2S -0.00009 -0.00141 -0.00301 0.00393 -0.00228 107 15 C 1S 0.00000 -0.08379 -0.00001 0.01970 0.11338 108 2S 0.00000 0.16132 0.00002 -0.04074 -0.23760 109 2PX 0.00000 0.07992 0.00000 -0.00553 0.00194 110 2PY 0.00001 -0.00005 0.12925 0.00000 0.00003 111 2PZ 0.00000 -0.03325 0.00000 0.00180 -0.01813 112 3S 0.00000 0.02818 0.00000 -0.02453 -0.16897 113 3PX 0.00000 -0.01394 0.00000 0.00165 0.01305 114 3PY -0.00014 0.00000 0.00704 0.00000 0.00000 115 3PZ 0.00000 0.00245 0.00000 0.00090 -0.00529 116 4XX 0.00000 0.00386 0.00000 0.00089 0.00639 117 4YY 0.00000 0.00729 0.00000 -0.00134 -0.00340 118 4ZZ 0.00000 -0.00723 0.00000 0.00095 0.00332 119 4XY -0.00001 -0.00001 0.02358 0.00000 0.00000 120 4XZ 0.00000 -0.00741 0.00000 0.00020 -0.00307 121 4YZ -0.00003 0.00000 -0.00926 0.00000 0.00000 122 16 C 1S 0.00004 -0.05691 0.04428 -0.02681 -0.12478 123 2S 0.00045 0.10586 -0.08755 0.05410 0.25051 124 2PX 0.00004 -0.06059 0.06090 0.01601 -0.01405 125 2PY -0.00002 0.00988 0.04420 0.01434 0.07148 126 2PZ 0.00021 0.04383 -0.04509 0.00182 -0.00955 127 3S -0.00395 0.03633 0.01200 0.03268 0.17750 128 3PX 0.00118 0.00348 -0.02171 0.00392 0.00558 129 3PY -0.00190 -0.00076 0.01849 0.00248 0.00957 130 3PZ -0.00245 -0.00645 0.03019 -0.00114 -0.00914 131 4XX 0.00009 0.00423 -0.00653 -0.00158 -0.01043 132 4YY 0.00008 -0.00144 0.00863 0.00141 0.00622 133 4ZZ 0.00014 -0.00125 -0.00163 -0.00085 -0.00708 134 4XY -0.00005 0.00187 -0.00593 -0.00004 -0.00010 135 4XZ 0.00010 -0.01134 0.01154 0.00049 -0.00503 136 4YZ -0.00004 -0.00107 0.00373 0.00095 0.00227 137 17 C 1S -0.00004 -0.05688 -0.04432 -0.02680 -0.12476 138 2S -0.00045 0.10582 0.08762 0.05409 0.25047 139 2PX -0.00004 -0.06056 -0.06093 0.01602 -0.01404 140 2PY -0.00002 -0.00990 0.04420 -0.01434 -0.07151 141 2PZ -0.00021 0.04380 0.04511 0.00181 -0.00958 142 3S 0.00396 0.03634 -0.01197 0.03269 0.17749 143 3PX -0.00118 0.00347 0.02171 0.00391 0.00558 144 3PY -0.00190 0.00075 0.01849 -0.00248 -0.00958 145 3PZ 0.00246 -0.00644 -0.03019 -0.00113 -0.00913 146 4XX -0.00010 0.00423 0.00654 -0.00158 -0.01043 147 4YY -0.00009 -0.00144 -0.00863 0.00141 0.00622 148 4ZZ -0.00014 -0.00125 0.00163 -0.00085 -0.00708 149 4XY -0.00005 -0.00187 -0.00593 0.00004 0.00010 150 4XZ -0.00010 -0.01133 -0.01154 0.00050 -0.00502 151 4YZ -0.00003 0.00107 0.00373 -0.00095 -0.00227 152 18 H 1S 0.00000 0.02480 0.00001 -0.01054 -0.07838 153 2S 0.00000 0.00200 0.00000 -0.00171 -0.01785 154 19 H 1S -0.00014 0.01240 -0.01388 0.01617 0.06954 155 2S -0.00107 -0.00543 0.01045 0.00404 0.01113 156 20 H 1S 0.00014 0.01240 0.01389 0.01617 0.06953 157 2S 0.00108 -0.00543 -0.01045 0.00405 0.01114 158 21 H 1S 0.00000 0.02521 0.00000 -0.00996 -0.06748 159 2S 0.00000 -0.00135 0.00000 -0.00091 -0.01199 160 22 O 1S 0.00001 -0.13065 -0.15228 0.00875 0.01668 161 2S 0.00011 0.28283 0.33397 -0.02046 -0.03955 162 2PX -0.00005 0.01172 0.01915 0.02293 0.13338 163 2PY 0.00003 -0.08695 -0.06065 0.00894 0.03454 164 2PZ -0.00005 -0.02449 -0.03111 -0.00869 -0.08489 165 3S -0.00136 0.28626 0.36000 -0.02063 -0.04329 166 3PX -0.00044 0.00339 0.01862 0.01058 0.06053 167 3PY 0.00022 -0.05250 -0.03655 0.00389 0.01469 168 3PZ 0.00039 -0.01122 -0.02090 -0.00435 -0.03984 169 4XX -0.00007 -0.00064 0.00054 0.00086 0.00155 170 4YY -0.00001 0.00724 -0.00070 -0.00121 -0.00572 171 4ZZ -0.00001 -0.00547 -0.00450 0.00058 0.00332 172 4XY 0.00003 0.00207 -0.00029 -0.00232 -0.01288 173 4XZ 0.00001 -0.00669 -0.00750 -0.00055 -0.00490 174 4YZ -0.00004 0.00204 0.00256 0.00086 0.00751 175 23 O 1S -0.00001 -0.13074 0.15221 0.00874 0.01667 176 2S -0.00011 0.28301 -0.33381 -0.02045 -0.03953 177 2PX 0.00005 0.01171 -0.01912 0.02294 0.13345 178 2PY 0.00003 0.08700 -0.06061 -0.00894 -0.03455 179 2PZ 0.00005 -0.02450 0.03109 -0.00870 -0.08493 180 3S 0.00134 0.28644 -0.35983 -0.02061 -0.04325 181 3PX 0.00044 0.00340 -0.01861 0.01059 0.06056 182 3PY 0.00022 0.05252 -0.03651 -0.00389 -0.01469 183 3PZ -0.00039 -0.01123 0.02089 -0.00436 -0.03986 184 4XX 0.00007 -0.00064 -0.00054 0.00086 0.00155 185 4YY 0.00001 0.00723 0.00071 -0.00121 -0.00572 186 4ZZ 0.00001 -0.00547 0.00450 0.00058 0.00332 187 4XY 0.00003 -0.00207 -0.00029 0.00232 0.01288 188 4XZ -0.00001 -0.00670 0.00750 -0.00055 -0.00490 189 4YZ -0.00004 -0.00204 0.00256 -0.00086 -0.00751 16 17 18 19 20 O O O O O Eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60783 -0.60673 1 1 C 1S 0.01112 0.12383 -0.00143 -0.02153 0.01647 2 2S -0.02089 -0.24000 0.00194 0.04470 -0.03331 3 2PX 0.05208 -0.01856 -0.00996 -0.01826 0.08354 4 2PY 0.01251 0.00644 -0.00241 -0.00633 0.00164 5 2PZ -0.09373 -0.01781 -0.00585 0.08496 -0.12337 6 3S -0.02239 -0.20502 0.00935 0.04174 -0.03894 7 3PX 0.00829 -0.00453 -0.00047 -0.00320 0.02179 8 3PY 0.00893 0.00113 -0.00472 0.00027 0.00144 9 3PZ -0.01618 0.00331 -0.00342 0.02843 -0.02663 10 4XX 0.00488 0.00729 -0.00114 -0.00472 0.00493 11 4YY -0.00068 0.00066 0.00007 0.00062 -0.00076 12 4ZZ -0.00140 0.00084 -0.00008 0.00136 -0.00139 13 4XY -0.00412 0.00285 0.00111 0.00093 -0.00272 14 4XZ -0.00257 0.00642 0.00095 -0.00053 -0.00399 15 4YZ 0.00795 0.00210 0.00051 -0.00339 0.00514 16 2 H 1S -0.00368 -0.07761 0.00070 0.01230 -0.01471 17 2S -0.00328 -0.01834 -0.00130 0.00158 -0.00671 18 3 C 1S 0.10624 0.06309 0.00400 -0.04902 0.06513 19 2S -0.20696 -0.12602 -0.00651 0.09962 -0.13335 20 2PX 0.01158 -0.01279 -0.00191 0.00070 0.01191 21 2PY 0.05074 -0.07623 0.00059 0.06282 -0.08414 22 2PZ 0.00458 0.05687 -0.00505 -0.01338 0.01729 23 3S -0.14962 -0.07283 -0.00993 0.07561 -0.09764 24 3PX 0.00587 0.00393 -0.00028 -0.00558 0.00887 25 3PY 0.00539 -0.02419 0.00029 0.01645 -0.03200 26 3PZ -0.00675 -0.00813 0.00103 0.01122 -0.01438 27 4XX 0.00960 0.00421 0.00026 -0.00314 0.00405 28 4YY -0.00497 0.00622 0.00001 -0.00457 0.00595 29 4ZZ 0.00307 -0.00540 0.00065 0.00169 -0.00264 30 4XY 0.00112 -0.00055 0.00029 -0.00067 0.00208 31 4XZ 0.00307 0.00449 0.00056 -0.00309 0.00267 32 4YZ -0.00148 0.00491 0.00012 -0.00014 0.00035 33 4 H 1S -0.06029 -0.03698 -0.00390 0.04684 -0.06484 34 2S -0.01165 -0.00208 -0.00250 0.01560 -0.01986 35 5 C 1S 0.10624 -0.06310 0.00399 0.04901 -0.06513 36 2S -0.20695 0.12604 -0.00650 -0.09959 0.13335 37 2PX 0.01158 0.01281 -0.00190 -0.00072 -0.01189 38 2PY -0.05074 -0.07622 -0.00059 0.06285 -0.08414 39 2PZ 0.00457 -0.05688 -0.00505 0.01341 -0.01730 40 3S -0.14961 0.07285 -0.00991 -0.07559 0.09764 41 3PX 0.00587 -0.00392 -0.00028 0.00558 -0.00886 42 3PY -0.00539 -0.02419 -0.00029 0.01646 -0.03200 43 3PZ -0.00676 0.00813 0.00103 -0.01121 0.01438 44 4XX 0.00960 -0.00422 0.00026 0.00314 -0.00405 45 4YY -0.00497 -0.00622 0.00001 0.00457 -0.00595 46 4ZZ 0.00307 0.00540 0.00065 -0.00169 0.00264 47 4XY -0.00112 -0.00055 -0.00029 -0.00067 0.00208 48 4XZ 0.00307 -0.00449 0.00056 0.00309 -0.00267 49 4YZ 0.00148 0.00491 -0.00012 -0.00014 0.00035 50 6 H 1S -0.06029 0.03699 -0.00390 -0.04683 0.06484 51 2S -0.01165 0.00209 -0.00250 -0.01560 0.01986 52 7 C 1S 0.01110 -0.12384 -0.00143 0.02155 -0.01646 53 2S -0.02087 0.24001 0.00196 -0.04474 0.03328 54 2PX 0.05209 0.01855 -0.00995 0.01826 -0.08353 55 2PY -0.01249 0.00644 0.00241 -0.00629 0.00162 56 2PZ -0.09374 0.01781 -0.00585 -0.08496 0.12338 57 3S -0.02238 0.20502 0.00935 -0.04177 0.03892 58 3PX 0.00829 0.00453 -0.00047 0.00320 -0.02179 59 3PY -0.00893 0.00114 0.00471 0.00028 0.00144 60 3PZ -0.01618 -0.00331 -0.00342 -0.02843 0.02664 61 4XX 0.00488 -0.00730 -0.00114 0.00472 -0.00493 62 4YY -0.00068 -0.00066 0.00007 -0.00062 0.00076 63 4ZZ -0.00140 -0.00084 -0.00008 -0.00136 0.00139 64 4XY 0.00412 0.00285 -0.00111 0.00093 -0.00272 65 4XZ -0.00257 -0.00642 0.00095 0.00053 0.00399 66 4YZ -0.00795 0.00210 -0.00051 -0.00339 0.00515 67 8 H 1S -0.00368 0.07762 0.00070 -0.01233 0.01469 68 2S -0.00328 0.01834 -0.00130 -0.00159 0.00671 69 9 C 1S -0.11054 0.06890 0.01226 0.03401 -0.09280 70 2S 0.21311 -0.13380 -0.02383 -0.07016 0.18763 71 2PX 0.01341 0.02895 -0.01597 -0.00127 0.01618 72 2PY -0.03718 -0.06701 0.00485 -0.03476 0.09414 73 2PZ -0.01863 -0.03269 -0.00231 0.01863 -0.01648 74 3S 0.18636 -0.10959 -0.02842 -0.06008 0.18460 75 3PX 0.00303 0.00106 -0.00732 -0.00242 0.00798 76 3PY -0.00610 -0.01619 -0.00043 -0.01322 0.03911 77 3PZ -0.00681 -0.00447 -0.00204 0.00850 -0.01278 78 4XX -0.00239 -0.00240 0.00072 -0.00104 0.00228 79 4YY 0.00372 0.00769 -0.00059 0.00382 -0.01030 80 4ZZ -0.00301 -0.00347 0.00014 -0.00024 0.00213 81 4XY 0.00093 0.00241 -0.00011 -0.00032 0.00186 82 4XZ 0.00305 0.00336 -0.00019 -0.00218 0.00332 83 4YZ -0.00125 -0.00256 0.00009 0.00182 -0.00214 84 10 C 1S -0.11055 -0.06888 0.01225 -0.03402 0.09279 85 2S 0.21313 0.13377 -0.02381 0.07017 -0.18762 86 2PX 0.01340 -0.02894 -0.01597 0.00128 -0.01617 87 2PY 0.03717 -0.06703 -0.00486 -0.03475 0.09415 88 2PZ -0.01862 0.03267 -0.00231 -0.01866 0.01650 89 3S 0.18639 0.10957 -0.02839 0.06009 -0.18459 90 3PX 0.00303 -0.00106 -0.00733 0.00242 -0.00798 91 3PY 0.00610 -0.01619 0.00043 -0.01322 0.03911 92 3PZ -0.00680 0.00447 -0.00204 -0.00851 0.01279 93 4XX -0.00239 0.00240 0.00072 0.00104 -0.00228 94 4YY 0.00371 -0.00769 -0.00059 -0.00382 0.01030 95 4ZZ -0.00301 0.00347 0.00014 0.00024 -0.00213 96 4XY -0.00093 0.00241 0.00011 -0.00033 0.00186 97 4XZ 0.00305 -0.00336 -0.00019 0.00218 -0.00332 98 4YZ 0.00125 -0.00256 -0.00009 0.00182 -0.00213 99 11 H 1S 0.07127 -0.04460 -0.00442 -0.04126 0.09001 100 2S 0.01671 -0.01068 0.00244 -0.01937 0.03171 101 12 H 1S 0.06862 0.04510 -0.01415 0.02952 -0.08849 102 2S 0.01635 0.00859 -0.00340 0.01132 -0.03284 103 13 H 1S 0.07128 0.04460 -0.00441 0.04127 -0.09000 104 2S 0.01671 0.01068 0.00244 0.01937 -0.03170 105 14 H 1S 0.06861 -0.04510 -0.01416 -0.02952 0.08849 106 2S 0.01635 -0.00859 -0.00340 -0.01131 0.03284 107 15 C 1S -0.00899 0.00000 -0.12550 -0.00004 -0.00002 108 2S 0.01866 -0.00001 0.26475 0.00008 0.00005 109 2PX -0.00189 0.00000 -0.08976 -0.00006 -0.00003 110 2PY 0.00000 0.02033 -0.00005 0.19013 0.10943 111 2PZ -0.00114 0.00000 0.02924 0.00003 0.00001 112 3S 0.01546 0.00000 0.24905 0.00009 0.00005 113 3PX -0.00179 0.00000 -0.03688 -0.00002 -0.00001 114 3PY 0.00000 0.00352 -0.00001 0.04980 0.02959 115 3PZ -0.00125 0.00000 0.00540 0.00001 0.00000 116 4XX -0.00069 0.00000 -0.00320 0.00000 0.00000 117 4YY 0.00018 0.00000 -0.01318 -0.00001 0.00000 118 4ZZ -0.00018 0.00000 0.00619 0.00001 0.00000 119 4XY 0.00000 0.00231 0.00000 0.01677 0.00949 120 4XZ -0.00006 0.00000 0.00307 0.00000 0.00000 121 4YZ 0.00000 -0.00097 0.00000 -0.00342 -0.00234 122 16 C 1S 0.00173 -0.01291 -0.06740 -0.08852 -0.04521 123 2S -0.00362 0.02431 0.13618 0.18295 0.09174 124 2PX 0.00412 0.01291 0.08222 -0.01892 -0.01236 125 2PY -0.00113 -0.01632 0.14874 -0.12237 -0.06204 126 2PZ -0.00959 0.00039 -0.09436 -0.01959 0.00089 127 3S -0.00388 0.03256 0.12081 0.17168 0.10227 128 3PX 0.00273 0.00414 0.02110 0.01079 -0.00583 129 3PY 0.00055 0.00231 0.02742 -0.02800 -0.01138 130 3PZ -0.00227 0.00542 -0.02663 -0.01794 0.00338 131 4XX 0.00085 -0.00050 -0.01164 -0.00357 -0.00224 132 4YY -0.00005 -0.00106 0.00676 -0.00670 -0.00341 133 4ZZ -0.00072 -0.00001 -0.00619 0.00037 0.00094 134 4XY -0.00031 -0.00114 -0.00834 0.00290 0.00204 135 4XZ -0.00024 0.00031 0.00654 -0.00766 -0.00385 136 4YZ 0.00009 0.00037 0.00738 0.00400 0.00081 137 17 C 1S 0.00173 0.01291 -0.06745 0.08851 0.04520 138 2S -0.00362 -0.02431 0.13629 -0.18292 -0.09171 139 2PX 0.00412 -0.01292 0.08219 0.01895 0.01238 140 2PY 0.00113 -0.01631 -0.14867 -0.12239 -0.06207 141 2PZ -0.00959 -0.00039 -0.09438 0.01957 -0.00092 142 3S -0.00388 -0.03256 0.12091 -0.17166 -0.10225 143 3PX 0.00273 -0.00415 0.02110 -0.01079 0.00583 144 3PY -0.00055 0.00231 -0.02741 -0.02800 -0.01138 145 3PZ -0.00227 -0.00542 -0.02663 0.01793 -0.00338 146 4XX 0.00085 0.00050 -0.01164 0.00357 0.00224 147 4YY -0.00005 0.00106 0.00675 0.00670 0.00341 148 4ZZ -0.00072 0.00001 -0.00619 -0.00038 -0.00094 149 4XY 0.00031 -0.00114 0.00834 0.00290 0.00204 150 4XZ -0.00024 -0.00031 0.00653 0.00766 0.00385 151 4YZ -0.00009 0.00037 -0.00738 0.00400 0.00081 152 18 H 1S 0.00563 0.00000 0.11790 0.00005 0.00003 153 2S 0.00069 0.00000 0.03920 0.00002 0.00001 154 19 H 1S 0.00350 0.01587 0.05605 0.11129 0.04990 155 2S 0.00438 0.00904 0.01646 0.04726 0.01862 156 20 H 1S 0.00350 -0.01587 0.05611 -0.11127 -0.04988 157 2S 0.00438 -0.00904 0.01648 -0.04725 -0.01862 158 21 H 1S 0.00636 0.00000 0.11738 0.00004 0.00003 159 2S 0.00074 0.00000 0.03372 0.00002 0.00001 160 22 O 1S -0.00040 -0.00740 0.06977 -0.02359 -0.01394 161 2S 0.00086 0.01625 -0.16286 0.05577 0.03087 162 2PX -0.01218 -0.01777 -0.10117 -0.18233 -0.10774 163 2PY -0.00340 -0.00706 -0.08528 -0.05065 -0.02970 164 2PZ 0.00147 0.00513 0.04040 0.12283 0.06225 165 3S 0.00176 0.02376 -0.21443 0.06838 0.05041 166 3PX -0.00513 -0.00621 -0.04071 -0.08541 -0.04750 167 3PY -0.00170 -0.00426 -0.04644 -0.02020 -0.01417 168 3PZ -0.00045 0.00186 0.01492 0.05997 0.02648 169 4XX -0.00036 -0.00108 0.00066 -0.00272 -0.00228 170 4YY 0.00037 0.00002 0.00964 0.00354 0.00127 171 4ZZ -0.00016 -0.00089 -0.00013 -0.00462 -0.00294 172 4XY 0.00100 0.00056 0.00459 0.00756 0.00418 173 4XZ -0.00018 0.00028 -0.00005 0.00574 0.00246 174 4YZ -0.00006 -0.00012 0.00058 -0.00441 -0.00207 175 23 O 1S -0.00040 0.00740 0.06976 0.02362 0.01395 176 2S 0.00085 -0.01624 -0.16284 -0.05583 -0.03090 177 2PX -0.01219 0.01778 -0.10129 0.18230 0.10772 178 2PY 0.00340 -0.00707 0.08532 -0.05061 -0.02967 179 2PZ 0.00147 -0.00514 0.04048 -0.12283 -0.06226 180 3S 0.00175 -0.02375 -0.21440 -0.06845 -0.05046 181 3PX -0.00513 0.00621 -0.04076 0.08539 0.04749 182 3PY 0.00170 -0.00426 0.04646 -0.02017 -0.01416 183 3PZ -0.00045 -0.00186 0.01496 -0.05997 -0.02648 184 4XX -0.00036 0.00108 0.00066 0.00272 0.00228 185 4YY 0.00037 -0.00002 0.00964 -0.00354 -0.00126 186 4ZZ -0.00016 0.00088 -0.00013 0.00462 0.00294 187 4XY -0.00100 0.00056 -0.00459 0.00756 0.00418 188 4XZ -0.00018 -0.00028 -0.00005 -0.00574 -0.00246 189 4YZ 0.00006 -0.00012 -0.00058 -0.00441 -0.00207 21 22 23 24 25 O O O O O Eigenvalues -- -0.58530 -0.52880 -0.50068 -0.49470 -0.47084 1 1 C 1S -0.10191 0.01258 0.00927 0.00853 0.05986 2 2S 0.20613 -0.02571 -0.01813 -0.01987 -0.12490 3 2PX -0.00490 -0.01669 -0.03677 0.02446 0.01423 4 2PY 0.07417 0.02938 0.01519 -0.20213 -0.11460 5 2PZ -0.00522 -0.01584 -0.02814 0.00685 0.07697 6 3S 0.19024 -0.02821 -0.02650 -0.02165 -0.13289 7 3PX -0.00390 -0.01204 -0.01482 0.00525 0.00405 8 3PY 0.03168 0.01519 0.01005 -0.08185 -0.04979 9 3PZ -0.01128 -0.00518 -0.00891 -0.00107 0.04248 10 4XX -0.00824 0.00105 0.00208 0.00014 0.00658 11 4YY 0.00398 -0.00035 0.00028 -0.00246 -0.01070 12 4ZZ -0.00814 0.00227 0.00144 -0.00172 0.01136 13 4XY -0.00177 0.00014 0.00179 -0.00068 0.00208 14 4XZ 0.00022 0.00117 0.00057 0.00175 -0.00372 15 4YZ 0.00058 0.00018 0.00157 -0.00197 -0.00131 16 2 H 1S 0.11594 0.00615 0.00299 -0.11394 -0.12717 17 2S 0.05033 0.00714 0.00329 -0.06907 -0.07882 18 3 C 1S 0.05845 -0.01090 0.00236 0.00660 -0.06596 19 2S -0.11866 0.02266 -0.00934 -0.01361 0.13624 20 2PX 0.03661 -0.02238 -0.04192 0.07607 -0.03239 21 2PY 0.13441 -0.00830 0.00179 -0.11881 0.07720 22 2PZ -0.11859 0.05577 0.02865 -0.16569 0.08022 23 3S -0.10308 0.02504 0.00648 -0.02697 0.13748 24 3PX 0.01229 -0.00563 -0.02134 0.02403 -0.01681 25 3PY 0.03057 -0.00052 -0.00090 -0.03598 0.02318 26 3PZ -0.03833 0.01641 0.00087 -0.05351 0.04403 27 4XX 0.00366 -0.00084 0.00057 -0.00135 -0.00217 28 4YY -0.00402 0.00138 -0.00071 -0.00242 -0.00884 29 4ZZ 0.00655 -0.00074 0.00002 -0.00106 0.00152 30 4XY 0.00205 -0.00071 0.00017 0.00033 -0.00428 31 4XZ 0.00165 -0.00084 0.00177 0.00235 -0.00539 32 4YZ -0.00623 0.00036 0.00056 0.00215 0.01050 33 4 H 1S -0.06479 0.03302 0.01745 -0.11824 0.12807 34 2S -0.02650 0.02056 0.01778 -0.07924 0.07733 35 5 C 1S 0.05846 -0.01090 0.00234 0.00660 0.06596 36 2S -0.11866 0.02268 -0.00931 -0.01361 -0.13624 37 2PX 0.03664 -0.02238 -0.04192 0.07605 0.03237 38 2PY -0.13438 0.00828 -0.00182 0.11885 0.07722 39 2PZ -0.11862 0.05578 0.02866 -0.16568 -0.08019 40 3S -0.10307 0.02505 0.00650 -0.02696 -0.13748 41 3PX 0.01230 -0.00564 -0.02134 0.02402 0.01681 42 3PY -0.03056 0.00051 0.00088 0.03599 0.02319 43 3PZ -0.03834 0.01642 0.00088 -0.05351 -0.04403 44 4XX 0.00366 -0.00084 0.00057 -0.00135 0.00217 45 4YY -0.00402 0.00138 -0.00072 -0.00242 0.00884 46 4ZZ 0.00655 -0.00074 0.00002 -0.00106 -0.00152 47 4XY -0.00205 0.00071 -0.00017 -0.00033 -0.00428 48 4XZ 0.00165 -0.00084 0.00177 0.00235 0.00539 49 4YZ 0.00623 -0.00036 -0.00056 -0.00215 0.01050 50 6 H 1S -0.06479 0.03303 0.01748 -0.11825 -0.12807 51 2S -0.02650 0.02057 0.01779 -0.07924 -0.07733 52 7 C 1S -0.10190 0.01259 0.00928 0.00853 -0.05985 53 2S 0.20613 -0.02572 -0.01816 -0.01987 0.12489 54 2PX -0.00490 -0.01669 -0.03677 0.02443 -0.01419 55 2PY -0.07417 -0.02937 -0.01518 0.20215 -0.11461 56 2PZ -0.00523 -0.01583 -0.02811 0.00688 -0.07699 57 3S 0.19022 -0.02822 -0.02651 -0.02164 0.13288 58 3PX -0.00390 -0.01203 -0.01482 0.00524 -0.00404 59 3PY -0.03169 -0.01518 -0.01004 0.08185 -0.04979 60 3PZ -0.01129 -0.00518 -0.00890 -0.00106 -0.04248 61 4XX -0.00824 0.00105 0.00208 0.00014 -0.00658 62 4YY 0.00398 -0.00035 0.00028 -0.00246 0.01070 63 4ZZ -0.00814 0.00227 0.00144 -0.00172 -0.01136 64 4XY 0.00177 -0.00014 -0.00179 0.00068 0.00208 65 4XZ 0.00022 0.00117 0.00057 0.00175 0.00372 66 4YZ -0.00057 -0.00018 -0.00157 0.00197 -0.00131 67 8 H 1S 0.11594 0.00614 0.00297 -0.11394 0.12718 68 2S 0.05033 0.00713 0.00328 -0.06907 0.07882 69 9 C 1S 0.04069 -0.00054 -0.00046 0.00254 -0.04567 70 2S -0.08231 0.00016 0.00104 -0.00468 0.09251 71 2PX -0.08042 -0.00160 -0.02419 -0.06513 0.09594 72 2PY 0.07814 0.00870 0.00000 -0.09213 0.03431 73 2PZ 0.07205 -0.04598 -0.05552 0.09592 -0.05649 74 3S -0.08200 0.00458 0.00439 -0.01097 0.12495 75 3PX -0.02709 -0.00453 -0.01239 -0.02437 0.04124 76 3PY 0.02369 0.00288 0.00029 -0.03841 0.01622 77 3PZ 0.02414 -0.01340 -0.02141 0.03974 -0.02434 78 4XX 0.00245 -0.00037 -0.00037 -0.00148 0.00161 79 4YY -0.00227 -0.00009 0.00018 -0.00060 -0.00757 80 4ZZ 0.00247 0.00067 0.00084 -0.00205 0.00237 81 4XY -0.00348 -0.00053 -0.00023 0.00268 0.00844 82 4XZ -0.00679 0.00193 0.00111 -0.00538 0.00582 83 4YZ 0.00369 -0.00018 -0.00057 -0.00210 -0.00562 84 10 C 1S 0.04070 -0.00055 -0.00047 0.00253 0.04567 85 2S -0.08232 0.00016 0.00105 -0.00467 -0.09251 86 2PX -0.08041 -0.00160 -0.02419 -0.06514 -0.09587 87 2PY -0.07816 -0.00868 0.00002 0.09210 0.03427 88 2PZ 0.07204 -0.04599 -0.05552 0.09594 0.05658 89 3S -0.08200 0.00458 0.00440 -0.01097 -0.12495 90 3PX -0.02709 -0.00453 -0.01239 -0.02438 -0.04121 91 3PY -0.02369 -0.00287 -0.00028 0.03840 0.01620 92 3PZ 0.02413 -0.01340 -0.02141 0.03974 0.02438 93 4XX 0.00245 -0.00037 -0.00037 -0.00149 -0.00162 94 4YY -0.00226 -0.00009 0.00018 -0.00060 0.00757 95 4ZZ 0.00247 0.00067 0.00084 -0.00205 -0.00237 96 4XY 0.00348 0.00053 0.00023 -0.00268 0.00844 97 4XZ -0.00679 0.00193 0.00111 -0.00538 -0.00581 98 4YZ -0.00370 0.00018 0.00057 0.00210 -0.00562 99 11 H 1S -0.04273 0.02718 0.03102 -0.06042 0.06685 100 2S -0.02045 0.02295 0.02210 -0.03982 0.03627 101 12 H 1S -0.04629 -0.00434 -0.01783 -0.03887 -0.08953 102 2S -0.02120 -0.00130 -0.01088 -0.02751 -0.05309 103 13 H 1S -0.04273 0.02718 0.03103 -0.06040 -0.06688 104 2S -0.02045 0.02295 0.02211 -0.03981 -0.03629 105 14 H 1S -0.04628 -0.00435 -0.01784 -0.03885 0.08956 106 2S -0.02120 -0.00131 -0.01089 -0.02751 0.05312 107 15 C 1S -0.00170 -0.00799 0.00618 0.00293 0.00001 108 2S 0.00472 0.01624 -0.01173 -0.00568 -0.00002 109 2PX -0.01517 -0.20375 0.11752 -0.04165 0.00007 110 2PY 0.00002 -0.00004 0.00001 -0.00001 -0.09021 111 2PZ 0.01695 0.04301 0.34140 0.05956 0.00002 112 3S 0.00453 0.03586 -0.02024 -0.00546 -0.00003 113 3PX -0.00585 -0.06426 0.04593 -0.01736 0.00003 114 3PY 0.00000 -0.00002 0.00000 -0.00001 -0.03622 115 3PZ 0.00686 0.01507 0.14607 0.02862 0.00001 116 4XX -0.00153 -0.01015 -0.00514 -0.00337 0.00000 117 4YY 0.00064 -0.00082 0.00163 0.00071 0.00001 118 4ZZ 0.00033 0.00859 0.00263 0.00255 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 -0.00457 120 4XZ 0.00153 0.01015 -0.00346 0.00242 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 122 16 C 1S 0.00880 -0.00677 -0.00869 -0.00118 -0.00727 123 2S -0.01983 0.01226 0.01792 0.00208 0.01256 124 2PX 0.02565 0.05775 0.10473 0.03577 0.06159 125 2PY -0.04659 -0.21744 0.01430 -0.03981 -0.01431 126 2PZ 0.00647 -0.13483 0.04014 -0.00956 -0.05802 127 3S -0.00691 0.03720 0.02142 0.00964 0.02717 128 3PX 0.00770 0.01421 0.04875 0.01168 0.01897 129 3PY -0.01444 -0.06585 0.00114 -0.01151 -0.00622 130 3PZ 0.00647 -0.04204 0.02310 -0.00172 -0.00903 131 4XX 0.00114 -0.00187 -0.01051 -0.00124 -0.00206 132 4YY -0.00083 0.00060 0.00177 -0.00001 0.00143 133 4ZZ 0.00139 0.00465 0.00661 0.00176 0.00026 134 4XY 0.00099 0.00713 0.00138 0.00408 -0.00666 135 4XZ 0.00105 0.00106 -0.00001 0.00121 0.00358 136 4YZ -0.00077 -0.00165 0.00162 0.00002 0.00634 137 17 C 1S 0.00882 -0.00678 -0.00870 -0.00118 0.00726 138 2S -0.01987 0.01227 0.01793 0.00209 -0.01254 139 2PX 0.02566 0.05773 0.10472 0.03576 -0.06154 140 2PY 0.04656 0.21744 -0.01431 0.03981 -0.01432 141 2PZ 0.00648 -0.13479 0.04013 -0.00956 0.05793 142 3S -0.00694 0.03719 0.02146 0.00964 -0.02715 143 3PX 0.00770 0.01421 0.04874 0.01168 -0.01895 144 3PY 0.01443 0.06585 -0.00116 0.01151 -0.00622 145 3PZ 0.00647 -0.04204 0.02311 -0.00173 0.00900 146 4XX 0.00114 -0.00187 -0.01051 -0.00124 0.00206 147 4YY -0.00083 0.00059 0.00177 -0.00001 -0.00143 148 4ZZ 0.00139 0.00466 0.00661 0.00176 -0.00025 149 4XY -0.00099 -0.00714 -0.00138 -0.00409 -0.00666 150 4XZ 0.00105 0.00106 -0.00001 0.00121 -0.00358 151 4YZ 0.00077 0.00165 -0.00162 -0.00002 0.00633 152 18 H 1S 0.00992 0.05258 0.14684 0.03184 -0.00001 153 2S 0.00326 0.03541 0.09043 0.01690 -0.00001 154 19 H 1S 0.00735 0.12869 0.00791 0.01869 0.05129 155 2S 0.00511 0.08381 0.00863 0.00894 0.04021 156 20 H 1S 0.00732 0.12867 0.00791 0.01869 -0.05124 157 2S 0.00509 0.08379 0.00863 0.00894 -0.04017 158 21 H 1S 0.00257 0.07558 -0.15179 -0.00250 -0.00005 159 2S 0.00191 0.05461 -0.09219 0.00227 -0.00003 160 22 O 1S -0.00714 -0.03100 -0.01203 -0.01353 -0.00507 161 2S 0.01760 0.07135 0.02259 0.03027 0.01044 162 2PX -0.00054 -0.02464 0.07631 0.00495 0.09815 163 2PY 0.02707 0.20563 0.02744 0.06721 0.01475 164 2PZ 0.01273 -0.03918 0.21121 0.02022 -0.04791 165 3S 0.01961 0.10270 0.05797 0.05106 0.02825 166 3PX -0.00319 -0.02176 0.04765 -0.00036 0.05226 167 3PY 0.01599 0.12145 0.01148 0.03846 0.00481 168 3PZ 0.00772 -0.01898 0.11918 0.01115 -0.02380 169 4XX 0.00184 0.00787 0.00095 0.00237 -0.00100 170 4YY -0.00183 -0.01783 -0.00217 -0.00563 -0.00138 171 4ZZ 0.00041 0.00772 -0.00412 0.00093 -0.00027 172 4XY 0.00171 0.00925 -0.00573 0.00110 -0.00433 173 4XZ -0.00005 -0.00311 -0.00350 -0.00141 -0.00056 174 4YZ -0.00200 -0.00442 -0.01510 -0.00348 0.00186 175 23 O 1S -0.00714 -0.03100 -0.01204 -0.01353 0.00506 176 2S 0.01759 0.07136 0.02261 0.03027 -0.01041 177 2PX -0.00050 -0.02472 0.07637 0.00493 -0.09822 178 2PY -0.02708 -0.20567 -0.02747 -0.06723 0.01475 179 2PZ 0.01270 -0.03916 0.21129 0.02024 0.04799 180 3S 0.01960 0.10270 0.05802 0.05107 -0.02821 181 3PX -0.00318 -0.02181 0.04769 -0.00037 -0.05230 182 3PY -0.01600 -0.12148 -0.01149 -0.03847 0.00481 183 3PZ 0.00770 -0.01897 0.11922 0.01116 0.02384 184 4XX 0.00185 0.00788 0.00095 0.00238 0.00099 185 4YY -0.00183 -0.01784 -0.00217 -0.00563 0.00138 186 4ZZ 0.00041 0.00773 -0.00412 0.00093 0.00027 187 4XY -0.00171 -0.00925 0.00573 -0.00110 -0.00433 188 4XZ -0.00006 -0.00311 -0.00351 -0.00141 0.00056 189 4YZ 0.00200 0.00442 0.01510 0.00348 0.00187 26 27 28 29 30 O O O O O Eigenvalues -- -0.45308 -0.45145 -0.43989 -0.40847 -0.39752 1 1 C 1S 0.00351 -0.02702 -0.00009 0.00108 0.02666 2 2S -0.00600 0.05459 0.00166 -0.00169 -0.06290 3 2PX 0.02742 0.02392 0.05385 -0.14844 -0.07352 4 2PY 0.02356 0.03911 0.01061 -0.03116 0.26785 5 2PZ 0.07856 -0.01281 0.02381 0.23026 -0.06606 6 3S -0.01512 0.07812 -0.00697 -0.01375 -0.08740 7 3PX 0.01384 0.00677 0.02310 -0.05359 -0.02931 8 3PY 0.01518 0.00848 0.01335 -0.00547 0.07494 9 3PZ 0.03214 0.00717 0.01202 0.07456 -0.03260 10 4XX 0.00549 -0.00121 0.00107 -0.00397 -0.00213 11 4YY -0.00121 0.00412 -0.00074 -0.00235 0.01220 12 4ZZ -0.00330 -0.00634 -0.00121 0.00492 -0.00201 13 4XY -0.00145 -0.00121 -0.00204 0.00381 0.00061 14 4XZ 0.00089 -0.00059 0.00109 0.00210 0.00072 15 4YZ -0.00202 -0.00009 -0.00107 -0.00380 0.00285 16 2 H 1S 0.00505 0.04745 0.00171 -0.01722 0.14876 17 2S 0.00384 0.03230 -0.00269 -0.01647 0.15129 18 3 C 1S 0.00251 0.02761 -0.00240 -0.00474 0.00868 19 2S -0.00806 -0.05884 0.00486 0.00978 -0.02299 20 2PX 0.02540 0.02553 0.03926 0.00431 -0.08808 21 2PY 0.06144 -0.03337 0.00961 0.19372 0.01380 22 2PZ -0.00815 -0.04839 0.01800 -0.17663 0.17991 23 3S -0.00173 -0.06823 0.00681 0.01264 -0.02899 24 3PX 0.01166 0.00270 0.02088 -0.00358 -0.02637 25 3PY 0.01749 -0.01944 0.00209 0.07023 0.03521 26 3PZ -0.00436 -0.01269 0.00708 -0.06669 0.03026 27 4XX 0.00168 0.00126 0.00048 -0.00202 0.00013 28 4YY -0.00109 0.00304 0.00031 -0.00312 0.00826 29 4ZZ -0.00046 -0.00162 -0.00092 0.00348 -0.00319 30 4XY -0.00029 0.00282 -0.00068 0.00043 -0.00635 31 4XZ -0.00143 0.00226 -0.00274 0.00258 0.00098 32 4YZ -0.00129 -0.00534 -0.00071 -0.00129 0.01036 33 4 H 1S 0.00486 -0.06592 0.00442 -0.02097 0.10618 34 2S 0.00687 -0.04505 0.00461 -0.02016 0.10362 35 5 C 1S 0.00276 -0.02759 -0.00240 -0.00474 -0.00868 36 2S -0.00860 0.05877 0.00484 0.00976 0.02298 37 2PX 0.02565 -0.02524 0.03928 0.00440 0.08807 38 2PY -0.06112 -0.03399 -0.00960 -0.19368 0.01388 39 2PZ -0.00858 0.04830 0.01798 -0.17674 -0.17983 40 3S -0.00234 0.06821 0.00679 0.01261 0.02899 41 3PX 0.01169 -0.00256 0.02088 -0.00355 0.02637 42 3PY -0.01730 -0.01962 -0.00207 -0.07021 0.03523 43 3PZ -0.00447 0.01264 0.00708 -0.06671 -0.03022 44 4XX 0.00169 -0.00124 0.00048 -0.00201 -0.00013 45 4YY -0.00106 -0.00305 0.00031 -0.00312 -0.00826 46 4ZZ -0.00047 0.00162 -0.00093 0.00348 0.00319 47 4XY 0.00027 0.00283 0.00068 -0.00044 -0.00635 48 4XZ -0.00141 -0.00228 -0.00274 0.00258 -0.00099 49 4YZ 0.00134 -0.00533 0.00071 0.00130 0.01035 50 6 H 1S 0.00427 0.06596 0.00439 -0.02103 -0.10616 51 2S 0.00647 0.04511 0.00459 -0.02022 -0.10359 52 7 C 1S 0.00326 0.02706 -0.00009 0.00107 -0.02667 53 2S -0.00550 -0.05465 0.00167 -0.00166 0.06291 54 2PX 0.02768 -0.02363 0.05389 -0.14841 0.07353 55 2PY -0.02390 0.03888 -0.01058 0.03116 0.26785 56 2PZ 0.07843 0.01362 0.02381 0.23031 0.06601 57 3S -0.01440 -0.07827 -0.00694 -0.01370 0.08742 58 3PX 0.01392 -0.00663 0.02310 -0.05357 0.02931 59 3PY -0.01525 0.00833 -0.01333 0.00547 0.07494 60 3PZ 0.03220 -0.00684 0.01204 0.07458 0.03258 61 4XX 0.00548 0.00126 0.00108 -0.00397 0.00213 62 4YY -0.00118 -0.00414 -0.00074 -0.00235 -0.01220 63 4ZZ -0.00336 0.00631 -0.00121 0.00492 0.00201 64 4XY 0.00147 -0.00120 0.00204 -0.00381 0.00061 65 4XZ 0.00088 0.00060 0.00109 0.00210 -0.00072 66 4YZ 0.00202 -0.00008 0.00107 0.00380 0.00285 67 8 H 1S 0.00547 -0.04741 0.00170 -0.01724 -0.14876 68 2S 0.00412 -0.03227 -0.00270 -0.01650 -0.15129 69 9 C 1S -0.00081 0.00722 0.00409 0.00367 0.00875 70 2S 0.00137 -0.01265 -0.00955 -0.00881 -0.01489 71 2PX 0.20977 -0.00548 0.09180 0.11206 0.02581 72 2PY -0.00037 -0.00189 0.02189 -0.13293 0.01534 73 2PZ 0.13898 0.05337 0.10832 -0.16397 -0.14474 74 3S 0.00490 -0.02624 -0.00950 -0.02055 -0.06316 75 3PX 0.09155 0.00762 0.03525 0.04792 0.00819 76 3PY 0.00049 0.00938 0.00666 -0.06655 0.03970 77 3PZ 0.06140 0.01918 0.05194 -0.07198 -0.06736 78 4XX 0.00866 0.00051 0.00513 -0.00223 -0.00291 79 4YY 0.00003 0.00202 -0.00104 0.00154 0.00511 80 4ZZ -0.00719 -0.00103 -0.00402 0.00299 -0.00020 81 4XY 0.00158 -0.00105 0.00049 0.00198 -0.00143 82 4XZ 0.00241 -0.00243 0.00065 0.00408 0.00623 83 4YZ 0.00199 0.00437 0.00163 -0.00189 -0.00696 84 10 C 1S -0.00075 -0.00722 0.00408 0.00367 -0.00875 85 2S 0.00127 0.01264 -0.00952 -0.00881 0.01490 86 2PX 0.20973 0.00757 0.09185 0.11205 -0.02585 87 2PY 0.00035 -0.00189 -0.02193 0.13300 0.01530 88 2PZ 0.13945 -0.05196 0.10834 -0.16390 0.14481 89 3S 0.00468 0.02628 -0.00948 -0.02053 0.06317 90 3PX 0.09162 -0.00671 0.03529 0.04792 -0.00821 91 3PY -0.00059 0.00938 -0.00669 0.06659 0.03968 92 3PZ 0.06157 -0.01854 0.05194 -0.07194 0.06740 93 4XX 0.00867 -0.00042 0.00513 -0.00223 0.00290 94 4YY 0.00005 -0.00202 -0.00104 0.00154 -0.00510 95 4ZZ -0.00721 0.00096 -0.00402 0.00299 0.00019 96 4XY -0.00157 -0.00106 -0.00049 -0.00198 -0.00143 97 4XZ 0.00238 0.00246 0.00065 0.00408 -0.00623 98 4YZ -0.00203 0.00435 -0.00163 0.00189 -0.00696 99 11 H 1S -0.09786 -0.04110 -0.06509 0.05055 0.07713 100 2S -0.07745 -0.03831 -0.04252 0.04873 0.06553 101 12 H 1S 0.13168 0.00403 0.06569 0.00963 0.01167 102 2S 0.09848 0.00582 0.05387 0.01197 0.00671 103 13 H 1S -0.09825 0.04011 -0.06511 0.05050 -0.07715 104 2S -0.07781 0.03754 -0.04254 0.04870 -0.06555 105 14 H 1S 0.13170 -0.00270 0.06566 0.00959 -0.01170 106 2S 0.09852 -0.00482 0.05386 0.01195 -0.00674 107 15 C 1S -0.01422 -0.00005 0.02213 0.00481 0.00000 108 2S 0.02952 0.00010 -0.04356 -0.01004 0.00001 109 2PX -0.14652 -0.00047 0.26770 0.01866 0.00001 110 2PY 0.00089 -0.19260 0.00015 0.00001 -0.03019 111 2PZ 0.16278 0.00071 -0.02320 -0.04744 0.00001 112 3S 0.03597 0.00011 -0.06235 -0.01050 0.00001 113 3PX -0.05678 -0.00019 0.09991 0.00637 0.00001 114 3PY 0.00038 -0.08482 0.00008 0.00001 -0.00597 115 3PZ 0.06678 0.00030 -0.00883 -0.01646 0.00001 116 4XX 0.00215 0.00000 -0.01170 -0.00168 0.00000 117 4YY -0.01757 -0.00006 0.02779 0.00656 0.00000 118 4ZZ 0.01538 0.00006 -0.01592 -0.00455 0.00000 119 4XY 0.00004 -0.00858 0.00000 0.00000 -0.00155 120 4XZ 0.00029 0.00000 -0.00578 0.00232 0.00000 121 4YZ -0.00002 0.00421 0.00000 0.00000 0.00341 122 16 C 1S -0.01957 -0.03916 0.00122 0.00037 -0.01173 123 2S 0.04453 0.07693 -0.00598 -0.00410 0.01813 124 2PX -0.06165 0.11906 0.07430 0.03503 -0.00412 125 2PY 0.00007 -0.06444 0.00052 0.01622 -0.00909 126 2PZ 0.05126 -0.19258 -0.20300 -0.02444 -0.02225 127 3S 0.05260 0.13128 -0.00433 0.00471 0.08514 128 3PX -0.02745 0.03226 0.01618 0.01107 -0.00800 129 3PY -0.00924 0.00140 0.00218 0.00683 0.02886 130 3PZ 0.01735 -0.05469 -0.07787 -0.00591 -0.00029 131 4XX -0.00561 -0.00752 -0.00363 -0.00229 0.00063 132 4YY 0.00142 0.00157 0.00209 0.00056 -0.00204 133 4ZZ -0.00053 0.00158 0.00340 0.00105 -0.00098 134 4XY 0.00296 -0.01266 -0.00594 0.00017 0.00031 135 4XZ -0.00218 0.00507 0.00267 0.00240 -0.00031 136 4YZ -0.00257 0.02116 0.00406 0.00022 0.00355 137 17 C 1S -0.01994 0.03897 0.00119 0.00037 0.01173 138 2S 0.04527 -0.07650 -0.00591 -0.00410 -0.01812 139 2PX -0.06056 -0.11950 0.07448 0.03506 0.00410 140 2PY 0.00054 -0.06447 -0.00044 -0.01621 -0.00906 141 2PZ 0.04947 0.19282 -0.20330 -0.02446 0.02226 142 3S 0.05387 -0.13077 -0.00419 0.00470 -0.08514 143 3PX -0.02715 -0.03248 0.01623 0.01108 0.00799 144 3PY 0.00922 0.00147 -0.00218 -0.00684 0.02888 145 3PZ 0.01685 0.05478 -0.07795 -0.00591 0.00029 146 4XX -0.00568 0.00747 -0.00364 -0.00229 -0.00063 147 4YY 0.00144 -0.00155 0.00209 0.00056 0.00204 148 4ZZ -0.00052 -0.00159 0.00341 0.00105 0.00098 149 4XY -0.00284 -0.01268 0.00596 -0.00016 0.00031 150 4XZ -0.00213 -0.00509 0.00268 0.00240 0.00030 151 4YZ 0.00238 0.02117 -0.00409 -0.00023 0.00355 152 18 H 1S 0.12956 0.00052 -0.08194 -0.03916 0.00001 153 2S 0.09074 0.00036 -0.05738 -0.03257 0.00001 154 19 H 1S -0.01844 0.17736 0.09688 0.00891 0.02030 155 2S -0.02890 0.13961 0.07195 0.00584 0.01263 156 20 H 1S -0.01678 -0.17741 0.09714 0.00893 -0.02029 157 2S -0.02760 -0.13978 0.07217 0.00588 -0.01262 158 21 H 1S 0.03413 0.00006 -0.14775 0.00071 -0.00001 159 2S 0.02389 0.00004 -0.10842 0.00331 -0.00001 160 22 O 1S 0.01034 -0.01713 -0.01851 -0.00591 -0.00589 161 2S -0.02393 0.03772 0.04252 0.01224 0.00926 162 2PX 0.12808 0.22523 -0.19776 -0.04918 0.02979 163 2PY 0.05472 0.03606 -0.03820 0.01558 0.03585 164 2PZ -0.02703 -0.06187 0.09746 0.02819 0.03726 165 3S -0.04604 0.08320 0.07691 0.02607 0.03739 166 3PX 0.06797 0.11898 -0.10846 -0.02770 0.02348 167 3PY 0.02773 0.01205 -0.01587 0.01335 0.01958 168 3PZ -0.00884 -0.02657 0.05152 0.01715 0.02473 169 4XX 0.00431 -0.00122 -0.00751 -0.00016 -0.00020 170 4YY -0.00403 -0.00199 0.00337 -0.00143 -0.00256 171 4ZZ 0.00298 -0.00338 -0.00022 -0.00108 -0.00230 172 4XY -0.00535 -0.00939 0.00789 0.00225 -0.00096 173 4XZ -0.00456 -0.00010 0.00245 0.00178 0.00047 174 4YZ -0.00089 0.00240 -0.00407 -0.00080 -0.00167 175 23 O 1S 0.01017 0.01721 -0.01852 -0.00591 0.00590 176 2S -0.02356 -0.03791 0.04255 0.01224 -0.00928 177 2PX 0.13014 -0.22429 -0.19736 -0.04915 -0.02975 178 2PY -0.05510 0.03565 0.03819 -0.01556 0.03589 179 2PZ -0.02758 0.06178 0.09738 0.02815 -0.03726 180 3S -0.04522 -0.08357 0.07700 0.02605 -0.03743 181 3PX 0.06905 -0.11848 -0.10824 -0.02769 -0.02346 182 3PY -0.02786 0.01184 0.01587 -0.01335 0.01960 183 3PZ -0.00907 0.02657 0.05148 0.01713 -0.02474 184 4XX 0.00430 0.00126 -0.00751 -0.00016 0.00019 185 4YY -0.00405 0.00195 0.00337 -0.00143 0.00256 186 4ZZ 0.00295 0.00341 -0.00023 -0.00108 0.00230 187 4XY 0.00543 -0.00934 -0.00787 -0.00225 -0.00096 188 4XZ -0.00456 0.00006 0.00245 0.00178 -0.00047 189 4YZ 0.00087 0.00241 0.00406 0.00080 -0.00167 31 32 33 34 35 O O O O O Eigenvalues -- -0.38848 -0.37951 -0.36270 -0.35121 -0.34582 1 1 C 1S 0.00041 -0.00306 -0.00569 0.00695 -0.00639 2 2S -0.00153 0.00761 0.01714 -0.01701 0.01794 3 2PX -0.01288 0.01472 -0.06013 0.02596 0.10675 4 2PY 0.02944 -0.03148 -0.12609 0.03719 -0.02180 5 2PZ 0.03661 0.02874 -0.04281 0.03908 0.07079 6 3S -0.00562 0.00985 -0.02465 -0.02037 0.00483 7 3PX 0.01383 0.00448 -0.05209 0.01225 0.05845 8 3PY 0.01082 0.00060 -0.01707 0.00500 -0.00418 9 3PZ -0.01709 0.01241 -0.03424 0.03630 0.05150 10 4XX -0.00088 -0.00260 -0.00102 0.00419 -0.00645 11 4YY 0.00271 -0.00227 -0.00597 0.00113 -0.00453 12 4ZZ -0.00053 0.00268 0.00611 -0.00421 0.00654 13 4XY 0.00423 -0.00449 0.00171 -0.00076 -0.00247 14 4XZ 0.00120 0.00003 -0.00078 0.00186 -0.00081 15 4YZ -0.01047 0.00384 0.00075 -0.00121 -0.00122 16 2 H 1S 0.02111 -0.01890 -0.07139 0.01558 -0.02345 17 2S 0.02029 -0.02647 -0.07455 0.03204 -0.02581 18 3 C 1S -0.01887 0.00412 -0.00774 0.00532 -0.00793 19 2S 0.04386 -0.00807 0.00948 -0.01314 0.01960 20 2PX 0.07043 0.00826 -0.01645 0.01408 0.12819 21 2PY -0.18944 0.11916 -0.00627 -0.00272 0.08255 22 2PZ -0.12422 0.03030 -0.05110 0.00123 0.01030 23 3S 0.06864 -0.01604 0.08486 -0.02837 0.00546 24 3PX 0.02685 0.01343 -0.00884 -0.00310 0.07371 25 3PY -0.05037 0.03662 -0.02490 -0.00253 0.02836 26 3PZ -0.04609 0.01357 -0.05041 0.00503 0.01503 27 4XX -0.00332 0.00156 -0.00136 0.00071 0.00004 28 4YY 0.00575 -0.00241 -0.00511 0.00115 -0.00060 29 4ZZ -0.00861 0.00450 0.00298 -0.00221 -0.00022 30 4XY 0.00132 -0.00129 -0.00157 0.00126 -0.00261 31 4XZ 0.00520 -0.00400 0.00151 -0.00003 -0.00542 32 4YZ -0.00236 0.00049 -0.00159 -0.00081 -0.00109 33 4 H 1S -0.12063 0.04940 -0.01528 -0.01175 0.01045 34 2S -0.11935 0.04863 -0.00096 -0.00444 0.01306 35 5 C 1S -0.01887 0.00412 0.00775 -0.00532 -0.00793 36 2S 0.04386 -0.00808 -0.00949 0.01314 0.01959 37 2PX 0.07040 0.00827 0.01639 -0.01406 0.12823 38 2PY 0.18947 -0.11916 -0.00618 -0.00275 -0.08253 39 2PZ -0.12421 0.03030 0.05111 -0.00124 0.01028 40 3S 0.06862 -0.01607 -0.08487 0.02837 0.00541 41 3PX 0.02683 0.01343 0.00882 0.00311 0.07372 42 3PY 0.05038 -0.03663 -0.02487 -0.00254 -0.02837 43 3PZ -0.04607 0.01358 0.05041 -0.00503 0.01504 44 4XX -0.00332 0.00156 0.00136 -0.00071 0.00004 45 4YY 0.00574 -0.00240 0.00511 -0.00115 -0.00060 46 4ZZ -0.00861 0.00450 -0.00298 0.00221 -0.00022 47 4XY -0.00132 0.00129 -0.00157 0.00126 0.00261 48 4XZ 0.00520 -0.00400 -0.00151 0.00003 -0.00542 49 4YZ 0.00237 -0.00049 -0.00159 -0.00081 0.00109 50 6 H 1S -0.12064 0.04941 0.01526 0.01175 0.01044 51 2S -0.11936 0.04864 0.00094 0.00445 0.01304 52 7 C 1S 0.00040 -0.00305 0.00569 -0.00694 -0.00639 53 2S -0.00152 0.00760 -0.01714 0.01700 0.01793 54 2PX -0.01289 0.01468 0.06011 -0.02597 0.10673 55 2PY -0.02943 0.03144 -0.12611 0.03720 0.02176 56 2PZ 0.03661 0.02874 0.04271 -0.03905 0.07084 57 3S -0.00559 0.00985 0.02467 0.02033 0.00485 58 3PX 0.01383 0.00446 0.05207 -0.01226 0.05847 59 3PY -0.01080 -0.00060 -0.01706 0.00501 0.00418 60 3PZ -0.01708 0.01241 0.03420 -0.03627 0.05151 61 4XX -0.00088 -0.00260 0.00103 -0.00419 -0.00645 62 4YY 0.00270 -0.00227 0.00598 -0.00113 -0.00453 63 4ZZ -0.00053 0.00268 -0.00612 0.00421 0.00654 64 4XY -0.00423 0.00449 0.00171 -0.00076 0.00247 65 4XZ 0.00120 0.00004 0.00078 -0.00185 -0.00080 66 4YZ 0.01048 -0.00384 0.00075 -0.00121 0.00122 67 8 H 1S 0.02110 -0.01888 0.07141 -0.01559 -0.02343 68 2S 0.02029 -0.02644 0.07458 -0.03204 -0.02577 69 9 C 1S 0.01876 -0.01127 -0.00689 0.00207 -0.00178 70 2S -0.04062 0.02633 0.00955 -0.00665 0.00152 71 2PX 0.08391 -0.07643 -0.16719 0.14316 -0.08438 72 2PY 0.19863 -0.13925 -0.00471 -0.00120 0.06108 73 2PZ -0.12410 0.02468 -0.11370 0.10293 -0.05864 74 3S -0.07968 0.03233 0.06563 -0.00147 0.01411 75 3PX 0.05125 -0.03440 -0.08252 0.05882 -0.04115 76 3PY 0.08023 -0.06415 -0.02464 0.00651 0.03077 77 3PZ -0.05446 0.01563 -0.03578 0.05112 -0.02358 78 4XX 0.00295 -0.00628 -0.00587 0.00632 -0.00833 79 4YY -0.00641 0.00440 -0.00261 0.00033 -0.00195 80 4ZZ 0.00881 -0.00108 0.00714 -0.00655 0.00993 81 4XY -0.00007 -0.00016 -0.00960 0.00888 -0.00010 82 4XZ 0.00390 -0.00250 -0.00326 0.00189 -0.00152 83 4YZ -0.00093 -0.00023 -0.00928 0.00755 -0.00010 84 10 C 1S 0.01876 -0.01127 0.00689 -0.00207 -0.00178 85 2S -0.04061 0.02633 -0.00955 0.00665 0.00152 86 2PX 0.08393 -0.07645 0.16725 -0.14318 -0.08426 87 2PY -0.19859 0.13924 -0.00464 -0.00124 -0.06107 88 2PZ -0.12415 0.02467 0.11373 -0.10293 -0.05862 89 3S -0.07970 0.03231 -0.06563 0.00148 0.01408 90 3PX 0.05127 -0.03441 0.08255 -0.05883 -0.04108 91 3PY -0.08021 0.06413 -0.02460 0.00649 -0.03077 92 3PZ -0.05449 0.01562 0.03578 -0.05112 -0.02359 93 4XX 0.00295 -0.00628 0.00587 -0.00632 -0.00833 94 4YY -0.00641 0.00440 0.00262 -0.00034 -0.00195 95 4ZZ 0.00881 -0.00107 -0.00715 0.00656 0.00993 96 4XY 0.00006 0.00016 -0.00960 0.00888 0.00010 97 4XZ 0.00391 -0.00250 0.00325 -0.00188 -0.00151 98 4YZ 0.00092 0.00023 -0.00928 0.00755 0.00009 99 11 H 1S 0.09377 -0.02341 0.10124 -0.08860 0.06539 100 2S 0.09648 -0.01921 0.09984 -0.08333 0.06322 101 12 H 1S 0.05311 -0.06146 0.11852 -0.10655 -0.05194 102 2S 0.04648 -0.06008 0.11142 -0.10366 -0.05392 103 13 H 1S 0.09375 -0.02337 -0.10131 0.08864 0.06535 104 2S 0.09645 -0.01917 -0.09991 0.08336 0.06318 105 14 H 1S 0.05308 -0.06143 -0.11851 0.10657 -0.05203 106 2S 0.04646 -0.06005 -0.11140 0.10368 -0.05400 107 15 C 1S -0.01608 -0.02996 -0.00001 0.00000 0.02288 108 2S 0.04085 0.07409 0.00002 0.00000 -0.05582 109 2PX 0.07041 0.12798 0.00003 -0.00003 -0.03520 110 2PY 0.00000 0.00001 -0.07728 -0.13485 -0.00002 111 2PZ 0.05922 0.10356 -0.00001 0.00004 0.20379 112 3S 0.04014 0.07742 0.00000 -0.00002 -0.07810 113 3PX 0.02298 0.05227 0.00001 -0.00002 -0.03717 114 3PY 0.00000 0.00001 -0.00730 0.00273 -0.00003 115 3PZ 0.02011 0.02766 0.00001 0.00002 0.05906 116 4XX 0.00216 0.00367 0.00000 0.00000 -0.01379 117 4YY -0.00706 -0.01382 0.00000 -0.00001 0.00258 118 4ZZ 0.00452 0.00871 0.00000 0.00000 0.01487 119 4XY 0.00000 0.00000 -0.00320 -0.01640 0.00000 120 4XZ -0.00714 -0.01402 0.00000 0.00000 -0.01271 121 4YZ 0.00000 0.00000 0.01705 0.01358 0.00000 122 16 C 1S 0.00533 0.01142 -0.01226 -0.01535 -0.00449 123 2S -0.01185 -0.02436 0.02572 0.03470 0.01601 124 2PX -0.06311 -0.11954 -0.09591 -0.08542 -0.14544 125 2PY -0.11708 -0.23059 -0.00453 0.02357 0.18094 126 2PZ -0.02574 -0.04960 -0.04134 0.07339 -0.07951 127 3S -0.02476 -0.04559 0.05283 0.07141 0.00438 128 3PX -0.03410 -0.05478 -0.06072 -0.00090 -0.08097 129 3PY -0.02750 -0.05938 0.02003 0.06540 0.05889 130 3PZ -0.00505 -0.02490 -0.02715 0.00326 -0.06468 131 4XX 0.00329 0.00954 0.00704 0.01075 0.00084 132 4YY -0.00438 -0.00880 -0.00349 -0.01019 0.00549 133 4ZZ 0.00384 0.00628 -0.00549 -0.00160 -0.01067 134 4XY -0.00344 -0.00532 0.00403 -0.00057 0.00014 135 4XZ -0.00491 -0.00893 -0.00346 -0.00605 0.00358 136 4YZ 0.00192 0.00363 0.00540 -0.00107 -0.00792 137 17 C 1S 0.00533 0.01142 0.01225 0.01535 -0.00448 138 2S -0.01185 -0.02436 -0.02571 -0.03469 0.01599 139 2PX -0.06311 -0.11954 0.09599 0.08540 -0.14542 140 2PY 0.11709 0.23061 -0.00443 0.02352 -0.18095 141 2PZ -0.02574 -0.04959 0.04138 -0.07338 -0.07945 142 3S -0.02477 -0.04557 -0.05282 -0.07140 0.00434 143 3PX -0.03410 -0.05478 0.06076 0.00090 -0.08093 144 3PY 0.02751 0.05939 0.02006 0.06539 -0.05890 145 3PZ -0.00504 -0.02489 0.02718 -0.00326 -0.06466 146 4XX 0.00329 0.00954 -0.00704 -0.01075 0.00084 147 4YY -0.00438 -0.00881 0.00349 0.01019 0.00548 148 4ZZ 0.00384 0.00628 0.00550 0.00160 -0.01066 149 4XY 0.00344 0.00532 0.00403 -0.00057 -0.00014 150 4XZ -0.00491 -0.00893 0.00346 0.00605 0.00357 151 4YZ -0.00192 -0.00363 0.00540 -0.00106 0.00793 152 18 H 1S 0.04895 0.09045 0.00000 0.00004 0.12352 153 2S 0.03182 0.07226 0.00000 0.00004 0.13816 154 19 H 1S 0.04795 0.08533 0.01201 -0.04004 -0.06524 155 2S 0.05585 0.08502 0.00472 -0.03846 -0.07196 156 20 H 1S 0.04795 0.08533 -0.01198 0.04002 -0.06526 157 2S 0.05585 0.08501 -0.00469 0.03844 -0.07198 158 21 H 1S -0.03776 -0.06863 0.00000 0.00000 -0.09778 159 2S -0.04366 -0.07984 0.00000 0.00000 -0.09747 160 22 O 1S 0.02069 0.03801 -0.01960 -0.03004 -0.01775 161 2S -0.04027 -0.07518 0.03677 0.06077 0.03509 162 2PX 0.05044 0.09550 0.08870 -0.02271 -0.07127 163 2PY -0.10198 -0.19223 0.14308 0.33742 0.12035 164 2PZ -0.04927 -0.11018 0.22336 0.13261 -0.10191 165 3S -0.10013 -0.17965 0.09461 0.10687 0.08845 166 3PX 0.03128 0.06245 0.06554 -0.01541 -0.05524 167 3PY -0.06368 -0.12128 0.09069 0.22416 0.07439 168 3PZ -0.02971 -0.06858 0.14884 0.09409 -0.06635 169 4XX -0.00132 -0.00310 0.00290 0.00206 -0.00655 170 4YY 0.00800 0.01402 -0.00758 -0.01585 -0.00857 171 4ZZ 0.00360 0.00686 -0.00646 -0.00016 0.00654 172 4XY -0.00077 -0.00114 -0.00273 0.00340 -0.00057 173 4XZ -0.00198 -0.00374 0.00015 0.00069 -0.00437 174 4YZ 0.00085 0.00260 -0.01085 -0.01030 0.00481 175 23 O 1S 0.02069 0.03801 0.01961 0.03003 -0.01775 176 2S -0.04026 -0.07517 -0.03679 -0.06075 0.03508 177 2PX 0.05044 0.09549 -0.08868 0.02273 -0.07142 178 2PY 0.10202 0.19229 0.14313 0.33734 -0.12042 179 2PZ -0.04924 -0.11015 -0.22331 -0.13261 -0.10205 180 3S -0.10012 -0.17963 -0.09465 -0.10682 0.08842 181 3PX 0.03128 0.06244 -0.06553 0.01542 -0.05534 182 3PY 0.06370 0.12132 0.09072 0.22411 -0.07445 183 3PZ -0.02969 -0.06856 -0.14881 -0.09409 -0.06645 184 4XX -0.00132 -0.00310 -0.00290 -0.00206 -0.00656 185 4YY 0.00800 0.01403 0.00758 0.01584 -0.00857 186 4ZZ 0.00360 0.00686 0.00646 0.00016 0.00655 187 4XY 0.00077 0.00114 -0.00273 0.00340 0.00057 188 4XZ -0.00198 -0.00374 -0.00015 -0.00069 -0.00437 189 4YZ -0.00085 -0.00260 -0.01085 -0.01030 -0.00481 36 37 38 39 40 O O O O O Eigenvalues -- -0.32845 -0.32252 -0.31725 -0.27464 -0.19649 1 1 C 1S 0.00831 -0.00159 0.00140 0.01294 0.01334 2 2S -0.02228 -0.00057 -0.00836 -0.02454 -0.02675 3 2PX -0.07267 -0.14622 -0.06570 0.10769 0.26169 4 2PY 0.02891 0.02813 0.19004 0.06196 0.08046 5 2PZ 0.07352 0.21863 -0.01468 0.07731 0.14975 6 3S -0.00842 0.04624 0.01565 -0.06983 -0.05655 7 3PX -0.03489 -0.05214 -0.02138 0.06683 0.21435 8 3PY 0.00694 -0.02675 0.05531 0.06267 0.03319 9 3PZ 0.03598 0.08808 -0.01111 0.04910 0.11551 10 4XX 0.00402 -0.00653 -0.00654 -0.00235 -0.00661 11 4YY 0.00127 0.00334 0.02105 0.00184 0.00183 12 4ZZ -0.00331 0.00153 -0.01063 0.00495 0.00609 13 4XY 0.00196 0.00372 -0.00367 -0.00536 -0.00226 14 4XZ 0.00271 0.00274 0.00449 0.01141 0.00598 15 4YZ -0.00263 -0.00791 -0.00110 -0.00084 -0.00136 16 2 H 1S 0.01500 0.02973 0.15643 0.02270 0.02021 17 2S 0.01830 0.04242 0.17273 0.02415 0.04837 18 3 C 1S 0.00562 -0.00161 -0.00440 -0.00854 -0.00571 19 2S -0.01402 0.01630 0.01510 0.00722 0.01367 20 2PX -0.00113 0.05413 0.01194 0.26884 0.18910 21 2PY -0.00336 0.01739 -0.21746 0.00214 0.02684 22 2PZ -0.05940 -0.19787 0.01168 0.08586 0.03623 23 3S -0.01916 -0.08274 0.00604 0.06368 -0.02568 24 3PX -0.01692 0.00131 0.00422 0.17106 0.12784 25 3PY -0.00360 0.04638 -0.07765 0.00613 0.05779 26 3PZ -0.01870 -0.02447 0.01530 0.04373 0.05440 27 4XX 0.00034 -0.00214 -0.00235 0.00031 0.00260 28 4YY 0.00066 0.00100 0.00966 0.00103 0.00290 29 4ZZ -0.00205 -0.00376 -0.00974 -0.00653 -0.00803 30 4XY 0.00033 0.00446 0.00060 -0.00713 0.01349 31 4XZ 0.00396 0.00628 0.00529 -0.00253 -0.00678 32 4YZ -0.00526 -0.01616 -0.00470 -0.00518 0.00061 33 4 H 1S -0.04542 -0.12956 -0.07677 -0.02527 -0.02835 34 2S -0.04330 -0.15996 -0.08732 -0.02212 -0.04488 35 5 C 1S -0.00561 0.00161 -0.00440 -0.00854 0.00570 36 2S 0.01402 -0.01630 0.01510 0.00721 -0.01366 37 2PX 0.00108 -0.05411 0.01188 0.26887 -0.18958 38 2PY -0.00335 0.01733 0.21746 -0.00210 0.02688 39 2PZ 0.05938 0.19786 0.01170 0.08589 -0.03648 40 3S 0.01916 0.08275 0.00606 0.06363 0.02568 41 3PX 0.01689 -0.00131 0.00420 0.17108 -0.12827 42 3PY -0.00359 0.04637 0.07765 -0.00612 0.05784 43 3PZ 0.01869 0.02447 0.01530 0.04376 -0.05462 44 4XX -0.00034 0.00214 -0.00235 0.00031 -0.00260 45 4YY -0.00066 -0.00099 0.00965 0.00104 -0.00290 46 4ZZ 0.00205 0.00375 -0.00974 -0.00653 0.00802 47 4XY 0.00033 0.00446 -0.00060 0.00713 0.01347 48 4XZ -0.00396 -0.00628 0.00529 -0.00253 0.00677 49 4YZ -0.00526 -0.01616 0.00470 0.00518 0.00061 50 6 H 1S 0.04541 0.12956 -0.07678 -0.02526 0.02833 51 2S 0.04329 0.15996 -0.08732 -0.02212 0.04489 52 7 C 1S -0.00831 0.00159 0.00141 0.01294 -0.01335 53 2S 0.02227 0.00058 -0.00836 -0.02453 0.02680 54 2PX 0.07260 0.14622 -0.06570 0.10776 -0.26155 55 2PY 0.02894 0.02820 -0.19003 -0.06198 0.08042 56 2PZ -0.07354 -0.21860 -0.01471 0.07730 -0.14969 57 3S 0.00841 -0.04623 0.01563 -0.06976 0.05644 58 3PX 0.03486 0.05215 -0.02139 0.06689 -0.21430 59 3PY 0.00694 -0.02672 -0.05530 -0.06264 0.03308 60 3PZ -0.03599 -0.08808 -0.01112 0.04908 -0.11539 61 4XX -0.00402 0.00652 -0.00653 -0.00236 0.00660 62 4YY -0.00127 -0.00334 0.02105 0.00185 -0.00182 63 4ZZ 0.00331 -0.00153 -0.01063 0.00494 -0.00610 64 4XY 0.00195 0.00372 0.00367 0.00536 -0.00225 65 4XZ -0.00270 -0.00274 0.00449 0.01141 -0.00602 66 4YZ -0.00263 -0.00791 0.00111 0.00085 -0.00136 67 8 H 1S -0.01500 -0.02973 0.15642 0.02271 -0.02017 68 2S -0.01831 -0.04243 0.17272 0.02417 -0.04833 69 9 C 1S 0.00466 0.00714 -0.00600 0.00321 0.00757 70 2S -0.00904 -0.01880 0.01693 -0.00826 -0.01055 71 2PX 0.15297 0.11078 0.03086 -0.01509 -0.06449 72 2PY -0.00854 -0.01621 -0.26996 -0.06314 0.01228 73 2PZ 0.00292 -0.21044 -0.02781 -0.04124 -0.04983 74 3S -0.02728 -0.04949 0.00457 -0.01191 -0.08225 75 3PX 0.08223 0.06674 0.02647 -0.01011 -0.03326 76 3PY 0.00284 -0.00699 -0.13436 -0.04400 0.02246 77 3PZ 0.00670 -0.11143 -0.02325 0.00289 -0.01921 78 4XX 0.00658 -0.00253 -0.00613 -0.00782 -0.01452 79 4YY -0.00017 -0.00073 0.01200 0.00201 0.00377 80 4ZZ -0.00368 0.00670 -0.00848 0.00560 0.01197 81 4XY 0.00939 0.00665 -0.00336 -0.00079 -0.00420 82 4XZ 0.00405 0.00618 0.00162 0.00110 0.00055 83 4YZ 0.00061 -0.01336 0.00241 0.00168 -0.00092 84 10 C 1S -0.00466 -0.00714 -0.00600 0.00321 -0.00762 85 2S 0.00903 0.01881 0.01693 -0.00825 0.01065 86 2PX -0.15294 -0.11078 0.03080 -0.01513 0.06434 87 2PY -0.00856 -0.01625 0.26998 0.06315 0.01229 88 2PZ -0.00291 0.21041 -0.02779 -0.04123 0.04990 89 3S 0.02727 0.04949 0.00459 -0.01196 0.08255 90 3PX -0.08222 -0.06673 0.02644 -0.01010 0.03323 91 3PY 0.00283 -0.00702 0.13437 0.04399 0.02240 92 3PZ -0.00669 0.11142 -0.02323 0.00287 0.01928 93 4XX -0.00658 0.00252 -0.00613 -0.00782 0.01451 94 4YY 0.00017 0.00074 0.01200 0.00201 -0.00376 95 4ZZ 0.00368 -0.00670 -0.00848 0.00560 -0.01197 96 4XY 0.00939 0.00665 0.00336 0.00079 -0.00419 97 4XZ -0.00404 -0.00618 0.00162 0.00110 -0.00057 98 4YZ 0.00060 -0.01335 -0.00239 -0.00168 -0.00092 99 11 H 1S -0.02853 0.11879 -0.05356 0.01889 0.06558 100 2S -0.02070 0.12427 -0.05987 0.04916 0.10787 101 12 H 1S -0.09795 -0.02569 -0.04332 -0.04240 0.08352 102 2S -0.09486 -0.02492 -0.04679 -0.04276 0.10266 103 13 H 1S 0.02854 -0.11875 -0.05352 0.01890 -0.06558 104 2S 0.02071 -0.12423 -0.05982 0.04917 -0.10791 105 14 H 1S 0.09797 0.02564 -0.04328 -0.04238 -0.08361 106 2S 0.09488 0.02486 -0.04675 -0.04272 -0.10291 107 15 C 1S 0.00000 0.00000 0.00622 -0.00534 0.00002 108 2S 0.00000 0.00000 -0.01558 0.01467 -0.00006 109 2PX 0.00004 -0.00001 0.00816 -0.05045 -0.00011 110 2PY 0.10185 -0.01941 0.00000 0.00001 -0.03321 111 2PZ 0.00001 0.00002 0.06962 -0.11488 -0.00009 112 3S 0.00000 0.00000 -0.01867 0.01755 -0.00007 113 3PX 0.00003 -0.00001 -0.00536 -0.01868 0.00005 114 3PY 0.00610 0.00209 0.00000 0.00001 -0.04274 115 3PZ 0.00001 0.00000 0.01476 -0.00291 0.00004 116 4XX 0.00000 0.00000 -0.00654 0.01593 0.00003 117 4YY 0.00001 0.00000 0.00247 -0.00584 -0.00001 118 4ZZ 0.00000 0.00000 0.00531 -0.01156 -0.00001 119 4XY 0.01948 -0.00623 0.00000 0.00000 0.00523 120 4XZ 0.00000 0.00000 -0.00637 0.01631 0.00003 121 4YZ 0.01353 -0.00627 0.00000 0.00000 0.00904 122 16 C 1S 0.02809 -0.00917 0.00005 -0.00737 -0.00318 123 2S -0.06336 0.02195 0.00186 0.02128 0.00194 124 2PX -0.06170 0.02474 -0.05207 0.06484 0.06561 125 2PY 0.01665 -0.00570 0.06288 -0.02475 0.00239 126 2PZ -0.04906 0.01988 -0.03168 0.02874 0.08563 127 3S -0.09265 0.02148 0.00419 -0.00232 0.02103 128 3PX -0.07195 0.04405 -0.03754 0.05214 0.05090 129 3PY -0.01208 -0.00495 0.01516 -0.00543 -0.04365 130 3PZ -0.01569 -0.01209 -0.02390 0.01896 0.05112 131 4XX 0.00884 -0.00256 0.00148 -0.01078 0.00785 132 4YY 0.00600 -0.00212 0.00266 0.00081 -0.00127 133 4ZZ -0.01153 0.00357 -0.00436 0.00765 -0.00483 134 4XY 0.01009 -0.00339 -0.00113 -0.00056 -0.00412 135 4XZ 0.00529 -0.00189 0.00245 -0.00767 0.00824 136 4YZ -0.00131 0.00023 -0.00304 0.00174 -0.00645 137 17 C 1S -0.02809 0.00917 0.00005 -0.00737 0.00323 138 2S 0.06335 -0.02195 0.00185 0.02129 -0.00205 139 2PX 0.06173 -0.02479 -0.05208 0.06484 -0.06628 140 2PY 0.01669 -0.00573 -0.06288 0.02475 0.00218 141 2PZ 0.04905 -0.01992 -0.03168 0.02874 -0.08625 142 3S 0.09264 -0.02148 0.00417 -0.00226 -0.02134 143 3PX 0.07197 -0.04408 -0.03755 0.05215 -0.05140 144 3PY -0.01208 -0.00496 -0.01515 0.00542 -0.04385 145 3PZ 0.01569 0.01207 -0.02391 0.01898 -0.05152 146 4XX -0.00884 0.00256 0.00148 -0.01078 -0.00789 147 4YY -0.00600 0.00212 0.00266 0.00081 0.00127 148 4ZZ 0.01153 -0.00357 -0.00436 0.00765 0.00488 149 4XY 0.01009 -0.00339 0.00113 0.00056 -0.00408 150 4XZ -0.00529 0.00189 0.00245 -0.00767 -0.00825 151 4YZ -0.00131 0.00023 0.00304 -0.00174 -0.00641 152 18 H 1S 0.00000 0.00001 0.04452 -0.09019 -0.00012 153 2S 0.00000 0.00001 0.05238 -0.13784 -0.00014 154 19 H 1S -0.03690 0.00899 -0.02568 0.03208 -0.05692 155 2S -0.01609 -0.01063 -0.03066 0.04246 -0.09855 156 20 H 1S 0.03692 -0.00899 -0.02568 0.03209 0.05701 157 2S 0.01611 0.01062 -0.03067 0.04247 0.09876 158 21 H 1S -0.00003 0.00000 -0.04782 0.11334 0.00018 159 2S -0.00003 -0.00001 -0.05323 0.13732 0.00034 160 22 O 1S 0.01644 -0.00230 -0.00291 -0.00340 -0.00915 161 2S -0.03497 0.00682 0.00601 0.00399 0.02176 162 2PX 0.15334 -0.06842 -0.05098 0.14024 0.09585 163 2PY -0.22714 0.06476 0.03337 -0.02719 -0.02456 164 2PZ 0.26574 -0.10548 -0.05285 0.18931 0.11261 165 3S -0.05341 -0.00866 0.01071 0.03366 0.05338 166 3PX 0.11527 -0.05302 -0.03705 0.10664 0.06947 167 3PY -0.15558 0.04786 0.02445 -0.03028 -0.02292 168 3PZ 0.18548 -0.07204 -0.03392 0.12851 0.09053 169 4XX 0.00405 -0.00094 -0.00257 0.00356 -0.00382 170 4YY 0.01148 -0.00271 -0.00179 0.00221 0.00203 171 4ZZ -0.00767 0.00330 0.00291 -0.00935 0.00003 172 4XY -0.00717 0.00339 0.00106 -0.00469 -0.00352 173 4XZ -0.00203 0.00108 -0.00090 -0.00013 -0.00308 174 4YZ -0.00736 0.00314 0.00243 -0.00626 -0.00414 175 23 O 1S -0.01644 0.00230 -0.00292 -0.00340 0.00913 176 2S 0.03495 -0.00681 0.00601 0.00399 -0.02174 177 2PX -0.15338 0.06840 -0.05097 0.14023 -0.09529 178 2PY -0.22708 0.06473 -0.03338 0.02716 -0.02459 179 2PZ -0.26573 0.10545 -0.05282 0.18926 -0.11181 180 3S 0.05340 0.00867 0.01071 0.03368 -0.05331 181 3PX -0.11529 0.05300 -0.03705 0.10664 -0.06898 182 3PY -0.15554 0.04784 -0.02445 0.03027 -0.02296 183 3PZ -0.18547 0.07202 -0.03390 0.12848 -0.08989 184 4XX -0.00405 0.00094 -0.00257 0.00355 0.00381 185 4YY -0.01148 0.00271 -0.00179 0.00221 -0.00204 186 4ZZ 0.00766 -0.00329 0.00291 -0.00935 -0.00003 187 4XY -0.00717 0.00339 -0.00106 0.00469 -0.00350 188 4XZ 0.00204 -0.00109 -0.00090 -0.00013 0.00309 189 4YZ -0.00736 0.00314 -0.00243 0.00626 -0.00413 41 42 43 44 45 O V V V V Eigenvalues -- -0.19054 -0.00462 0.01542 0.08100 0.10931 1 1 C 1S -0.00530 0.02783 0.01043 -0.02659 0.00916 2 2S 0.01910 -0.04868 -0.04257 0.04839 -0.02016 3 2PX 0.04838 0.29126 0.02520 0.03291 0.17712 4 2PY 0.00426 0.09084 0.01676 0.08388 0.07809 5 2PZ 0.01273 0.17752 -0.00068 0.01121 0.12589 6 3S -0.02425 -0.21205 0.03609 0.33490 -0.05995 7 3PX 0.02133 0.37337 0.04581 0.01896 0.16837 8 3PY 0.02777 0.10331 0.00035 0.14686 0.16181 9 3PZ 0.03392 0.21157 -0.02537 0.06733 0.27881 10 4XX -0.00179 0.00834 0.00241 -0.00052 0.01078 11 4YY 0.00211 0.00244 -0.00417 -0.00943 -0.00295 12 4ZZ -0.00326 -0.00202 0.00511 0.00484 -0.00555 13 4XY -0.00073 0.00666 -0.00008 0.00460 0.00762 14 4XZ -0.01065 -0.00183 0.02051 -0.00521 -0.01015 15 4YZ -0.00187 0.00214 0.00101 0.00181 0.00536 16 2 H 1S 0.01001 0.01406 -0.01526 -0.03105 -0.01495 17 2S 0.00742 0.06148 -0.01894 -0.43938 -0.14678 18 3 C 1S -0.00217 -0.00427 -0.00497 -0.02226 0.02045 19 2S 0.00135 0.01119 0.00502 0.05013 -0.04528 20 2PX -0.15124 -0.16821 0.23509 -0.01646 -0.20731 21 2PY -0.02637 -0.03586 0.00128 0.02028 0.01415 22 2PZ -0.07721 -0.06521 0.11308 0.04494 -0.08052 23 3S -0.00283 0.03431 0.02706 0.19006 -0.19055 24 3PX -0.13459 -0.22148 0.30265 -0.07391 -0.33371 25 3PY -0.02432 -0.01857 0.05340 0.04058 -0.07078 26 3PZ -0.07268 -0.08811 0.15212 0.11422 -0.19139 27 4XX 0.00035 0.00747 0.00040 -0.00270 0.00384 28 4YY 0.00005 0.00489 -0.00188 0.00452 0.00762 29 4ZZ -0.00355 -0.01288 -0.00100 -0.00463 -0.00878 30 4XY 0.00614 0.01705 0.01285 0.00414 -0.00699 31 4XZ -0.00248 -0.01012 0.00093 0.00252 -0.00480 32 4YZ 0.00165 0.00152 0.00534 -0.00837 -0.00501 33 4 H 1S -0.00749 -0.01415 -0.01210 -0.03186 0.00851 34 2S 0.00231 -0.06322 -0.04543 -0.35467 0.11139 35 5 C 1S -0.00219 -0.00428 0.00496 -0.02226 -0.02042 36 2S 0.00140 0.01119 -0.00499 0.05012 0.04524 37 2PX -0.15060 -0.16789 -0.23537 -0.01644 0.20741 38 2PY 0.02625 0.03584 0.00130 -0.02030 0.01422 39 2PZ -0.07707 -0.06504 -0.11318 0.04495 0.08043 40 3S -0.00293 0.03432 -0.02698 0.19012 0.19002 41 3PX -0.13416 -0.22108 -0.30305 -0.07386 0.33386 42 3PY 0.02409 0.01845 0.05338 -0.04060 -0.07060 43 3PZ -0.07247 -0.08791 -0.15226 0.11420 0.19122 44 4XX 0.00036 0.00748 -0.00040 -0.00270 -0.00383 45 4YY 0.00006 0.00489 0.00189 0.00451 -0.00762 46 4ZZ -0.00358 -0.01288 0.00097 -0.00463 0.00879 47 4XY -0.00618 -0.01707 0.01282 -0.00414 -0.00698 48 4XZ -0.00250 -0.01013 -0.00095 0.00252 0.00479 49 4YZ -0.00166 -0.00152 0.00534 0.00837 -0.00502 50 6 H 1S -0.00758 -0.01416 0.01207 -0.03187 -0.00847 51 2S 0.00214 -0.06328 0.04529 -0.35467 -0.11073 52 7 C 1S -0.00525 0.02783 -0.01038 -0.02660 -0.00913 53 2S 0.01901 -0.04874 0.04249 0.04840 0.02013 54 2PX 0.04923 0.29137 -0.02472 0.03292 -0.17708 55 2PY -0.00452 -0.09085 0.01660 -0.08389 0.07815 56 2PZ 0.01323 0.17752 0.00098 0.01119 -0.12587 57 3S -0.02440 -0.21189 -0.03647 0.33491 0.05961 58 3PX 0.02208 0.37349 -0.04514 0.01896 -0.16851 59 3PY -0.02785 -0.10329 0.00016 -0.14697 0.16216 60 3PZ 0.03430 0.21150 0.02577 0.06729 -0.27877 61 4XX -0.00181 0.00834 -0.00239 -0.00052 -0.01077 62 4YY 0.00211 0.00243 0.00417 -0.00943 0.00296 63 4ZZ -0.00323 -0.00201 -0.00511 0.00484 0.00555 64 4XY 0.00074 -0.00666 -0.00009 -0.00460 0.00762 65 4XZ -0.01063 -0.00180 -0.02051 -0.00521 0.01016 66 4YZ 0.00187 -0.00214 0.00100 -0.00181 0.00537 67 8 H 1S 0.01008 0.01403 0.01526 -0.03105 0.01496 68 2S 0.00758 0.06142 0.01901 -0.43949 0.14725 69 9 C 1S -0.01254 -0.00844 0.01422 -0.05479 -0.02472 70 2S 0.02812 0.02010 -0.02698 0.07344 0.02683 71 2PX -0.04452 -0.00882 0.03098 0.02568 -0.01186 72 2PY 0.00136 -0.02690 -0.02456 0.06473 0.06941 73 2PZ 0.02169 0.03619 -0.04192 -0.12764 -0.00588 74 3S 0.08948 0.04320 -0.14073 0.81083 0.42720 75 3PX -0.00906 -0.01209 0.00958 0.07748 0.03899 76 3PY 0.02195 -0.01260 -0.05869 0.21447 0.15368 77 3PZ 0.02243 0.05439 -0.04662 -0.32512 -0.01111 78 4XX -0.00533 -0.01872 0.00157 -0.00644 -0.01587 79 4YY 0.00278 0.00610 -0.00037 0.00135 0.00292 80 4ZZ 0.00247 0.01172 0.00116 -0.00734 0.00782 81 4XY -0.00044 0.00089 0.00141 -0.00219 0.00003 82 4XZ -0.00229 0.00405 0.00232 -0.00375 0.00001 83 4YZ 0.00074 0.00588 -0.00173 0.00940 0.00333 84 10 C 1S -0.01251 -0.00842 -0.01423 -0.05480 0.02464 85 2S 0.02808 0.02006 0.02701 0.07344 -0.02674 86 2PX -0.04470 -0.00876 -0.03096 0.02566 0.01213 87 2PY -0.00140 0.02695 -0.02453 -0.06469 0.06934 88 2PZ 0.02152 0.03613 0.04198 -0.12769 0.00594 89 3S 0.08913 0.04302 0.14080 0.81106 -0.42596 90 3PX -0.00912 -0.01201 -0.00957 0.07737 -0.03824 91 3PY -0.02204 0.01272 -0.05868 -0.21432 0.15325 92 3PZ 0.02234 0.05433 0.04671 -0.32524 0.01126 93 4XX -0.00538 -0.01872 -0.00161 -0.00644 0.01584 94 4YY 0.00280 0.00610 0.00038 0.00135 -0.00291 95 4ZZ 0.00251 0.01172 -0.00114 -0.00734 -0.00782 96 4XY 0.00045 -0.00090 0.00141 0.00219 0.00004 97 4XZ -0.00228 0.00406 -0.00231 -0.00375 -0.00003 98 4YZ -0.00074 -0.00588 -0.00174 -0.00940 0.00334 99 11 H 1S 0.00757 0.02713 0.00751 -0.03821 0.02887 100 2S -0.00184 0.12736 0.03840 -0.80723 -0.15971 101 12 H 1S -0.02482 -0.05664 -0.00842 -0.01521 0.06042 102 2S -0.07241 -0.17608 -0.08816 -0.38046 0.35221 103 13 H 1S 0.00779 0.02717 -0.00746 -0.03820 -0.02884 104 2S -0.00147 0.12749 -0.03815 -0.80732 0.15951 105 14 H 1S -0.02455 -0.05664 0.00832 -0.01520 -0.06053 106 2S -0.07208 -0.17616 0.08782 -0.38040 -0.35386 107 15 C 1S 0.01260 -0.00372 -0.00001 -0.02418 0.00000 108 2S -0.03919 0.00994 0.00001 0.04992 0.00001 109 2PX -0.06701 -0.00605 0.00000 0.00158 0.00010 110 2PY 0.00005 -0.00009 0.11154 0.00000 0.23881 111 2PZ -0.05251 -0.01231 -0.00001 0.01879 -0.00010 112 3S -0.04480 0.01636 0.00004 0.26711 -0.00017 113 3PX 0.03410 -0.01255 0.00000 -0.04378 0.00023 114 3PY 0.00006 -0.00015 0.17686 0.00000 0.61346 115 3PZ 0.02468 0.02009 0.00002 0.07376 -0.00018 116 4XX 0.01671 -0.00258 0.00000 -0.00503 0.00000 117 4YY -0.00647 0.00086 0.00000 -0.00201 0.00000 118 4ZZ -0.00605 -0.00136 0.00000 -0.00245 0.00001 119 4XY -0.00001 0.00001 -0.01133 0.00000 -0.01855 120 4XZ 0.01482 -0.00080 0.00000 0.00336 0.00000 121 4YZ -0.00002 0.00001 -0.00441 0.00000 0.00612 122 16 C 1S 0.01540 -0.01256 0.04273 -0.03552 0.05559 123 2S -0.03326 0.03740 -0.09863 0.06354 -0.11704 124 2PX -0.21269 0.14657 -0.24249 0.04330 -0.03579 125 2PY 0.06648 -0.02708 0.07024 -0.09703 0.10480 126 2PZ -0.19748 0.09838 -0.23154 -0.07922 -0.06533 127 3S -0.09783 0.00914 -0.17552 0.51317 -0.46435 128 3PX -0.16615 0.16598 -0.37673 0.06512 -0.12693 129 3PY 0.06754 -0.00726 0.21106 -0.23045 0.23568 130 3PZ -0.13185 0.10729 -0.15604 -0.15865 0.12304 131 4XX -0.01090 -0.00742 0.00213 -0.00634 0.01313 132 4YY -0.00048 0.00140 0.00198 0.00073 -0.00057 133 4ZZ 0.01341 -0.00072 0.00930 -0.00030 0.00214 134 4XY -0.01253 0.01299 0.01125 0.00282 -0.00085 135 4XZ -0.00001 -0.01007 -0.00280 0.00198 -0.00467 136 4YZ -0.01077 0.01227 0.01050 -0.00173 -0.00006 137 17 C 1S 0.01541 -0.01249 -0.04277 -0.03551 -0.05561 138 2S -0.03329 0.03725 0.09871 0.06351 0.11710 139 2PX -0.21248 0.14615 0.24272 0.04330 0.03581 140 2PY -0.06646 0.02695 0.07029 0.09703 0.10477 141 2PZ -0.19719 0.09797 0.23167 -0.07922 0.06547 142 3S -0.09782 0.00895 0.17565 0.51321 0.46451 143 3PX -0.16599 0.16539 0.37700 0.06503 0.12667 144 3PY -0.06740 0.00691 0.21106 0.23035 0.23580 145 3PZ -0.13164 0.10708 0.15620 -0.15863 -0.12272 146 4XX -0.01087 -0.00742 -0.00215 -0.00634 -0.01314 147 4YY -0.00048 0.00140 -0.00198 0.00073 0.00059 148 4ZZ 0.01340 -0.00071 -0.00930 -0.00029 -0.00214 149 4XY 0.01254 -0.01301 0.01123 -0.00282 -0.00084 150 4XZ 0.00002 -0.01008 0.00278 0.00198 0.00468 151 4YZ 0.01079 -0.01229 0.01048 0.00173 -0.00008 152 18 H 1S -0.06850 0.00368 0.00000 -0.01650 0.00001 153 2S -0.08036 0.00116 -0.00003 -0.25678 0.00034 154 19 H 1S 0.02340 0.03614 0.06705 -0.00914 0.03291 155 2S 0.06046 0.08329 0.30330 -0.61200 0.55381 156 20 H 1S 0.02322 0.03625 -0.06703 -0.00913 -0.03287 157 2S 0.06018 0.08380 -0.30321 -0.61191 -0.55348 158 21 H 1S 0.10155 -0.00931 0.00000 -0.00450 -0.00001 159 2S 0.20301 -0.04220 -0.00002 -0.11418 0.00012 160 22 O 1S -0.00441 -0.00332 0.01726 0.00686 0.04750 161 2S 0.00533 0.00141 -0.03498 -0.00026 -0.08543 162 2PX 0.15702 -0.03339 -0.06693 -0.00119 0.01756 163 2PY 0.01653 -0.00734 0.04082 0.00028 0.07660 164 2PZ 0.22746 -0.08483 -0.07228 0.02210 -0.01633 165 3S 0.01790 0.05593 -0.11892 -0.09214 -0.47758 166 3PX 0.13738 -0.02795 -0.04506 -0.01877 0.09596 167 3PY 0.02177 -0.02285 0.03201 -0.02889 0.13535 168 3PZ 0.18715 -0.09180 -0.10365 0.03334 -0.01785 169 4XX -0.00401 0.00159 0.01857 0.00836 0.02608 170 4YY -0.00254 -0.00199 0.00010 0.00587 0.00079 171 4ZZ -0.00013 -0.00502 -0.00519 0.00616 0.01171 172 4XY -0.00710 -0.00057 0.00178 0.00426 -0.00240 173 4XZ 0.00124 0.00053 -0.00292 -0.00251 -0.00576 174 4YZ -0.00379 -0.00122 0.00133 -0.00270 -0.00050 175 23 O 1S -0.00444 -0.00329 -0.01726 0.00686 -0.04745 176 2S 0.00540 0.00134 0.03498 -0.00028 0.08534 177 2PX 0.15732 -0.03353 0.06689 -0.00119 -0.01766 178 2PY -0.01646 0.00727 0.04080 -0.00028 0.07643 179 2PZ 0.22780 -0.08498 0.07217 0.02210 0.01638 180 3S 0.01808 0.05575 0.11900 -0.09212 0.47702 181 3PX 0.13761 -0.02804 0.04502 -0.01877 -0.09615 182 3PY -0.02169 0.02280 0.03201 0.02891 0.13503 183 3PZ 0.18743 -0.09199 0.10352 0.03333 0.01800 184 4XX -0.00403 0.00162 -0.01857 0.00835 -0.02607 185 4YY -0.00253 -0.00199 -0.00010 0.00586 -0.00079 186 4ZZ -0.00012 -0.00503 0.00518 0.00616 -0.01170 187 4XY 0.00711 0.00057 0.00178 -0.00427 -0.00241 188 4XZ 0.00123 0.00053 0.00292 -0.00251 0.00577 189 4YZ 0.00380 0.00122 0.00133 0.00270 -0.00049 46 47 48 49 50 V V V V V Eigenvalues -- 0.11268 0.11967 0.13057 0.13383 0.14569 1 1 C 1S 0.00074 0.01274 0.02933 -0.03311 0.00924 2 2S -0.00707 -0.02575 -0.04274 0.04900 -0.01058 3 2PX -0.00266 0.05741 0.02771 -0.10614 -0.09217 4 2PY 0.03242 -0.05336 -0.09084 0.11856 -0.12970 5 2PZ 0.02948 0.00671 0.00138 -0.06312 -0.06819 6 3S 0.03734 -0.13551 -0.42096 0.60974 -0.21373 7 3PX 0.10424 0.09761 0.04128 -0.20835 -0.16355 8 3PY 0.12206 -0.17242 -0.28524 0.36168 -0.41620 9 3PZ 0.08998 0.14248 0.09909 0.05653 -0.06569 10 4XX -0.00615 -0.00254 -0.00028 -0.01177 -0.00480 11 4YY 0.00152 0.00838 0.01058 0.00097 0.00369 12 4ZZ 0.00385 -0.00194 -0.00336 0.00411 0.00137 13 4XY 0.00611 0.00277 0.00005 -0.00300 -0.01107 14 4XZ 0.00072 0.00458 0.00074 -0.00075 0.00220 15 4YZ 0.00886 -0.00204 -0.00200 0.00261 -0.00308 16 2 H 1S 0.00515 0.02760 0.03572 0.00926 0.03401 17 2S -0.10600 0.34623 0.59656 -0.69730 0.59318 18 3 C 1S -0.01382 0.03206 0.02474 -0.00694 0.00056 19 2S 0.02300 -0.05364 -0.02324 0.00428 0.01578 20 2PX -0.05357 0.07397 0.01664 0.10040 0.15145 21 2PY 0.00399 -0.07120 -0.06039 0.03907 -0.03833 22 2PZ 0.02437 -0.10536 -0.09644 0.08501 0.01523 23 3S 0.16800 -0.61272 -0.45469 0.15537 -0.26853 24 3PX -0.08544 0.08299 0.08802 0.10808 0.25753 25 3PY 0.04180 -0.22506 -0.11309 -0.09505 0.05001 26 3PZ 0.04894 -0.22035 -0.18091 0.22128 0.04474 27 4XX -0.00471 0.00251 0.00057 -0.00572 0.00037 28 4YY 0.00299 -0.00255 0.00085 0.00496 -0.00778 29 4ZZ -0.00340 0.00062 0.00589 -0.00181 0.00590 30 4XY 0.00454 -0.00162 -0.00314 0.00427 0.00404 31 4XZ -0.00051 -0.00227 -0.00385 0.00437 0.00349 32 4YZ -0.00343 0.00884 0.01198 0.00337 0.00294 33 4 H 1S -0.01649 0.02482 0.05257 -0.01453 -0.00740 34 2S -0.24871 0.75364 0.57796 -0.20803 0.19663 35 5 C 1S -0.01384 0.03207 0.02475 0.00696 -0.00057 36 2S 0.02305 -0.05366 -0.02326 -0.00428 -0.01578 37 2PX -0.05325 0.07386 0.01665 -0.10037 -0.15145 38 2PY -0.00398 0.07120 0.06039 0.03913 -0.03837 39 2PZ 0.02451 -0.10536 -0.09642 -0.08511 -0.01516 40 3S 0.16840 -0.61273 -0.45471 -0.15591 0.26859 41 3PX -0.08490 0.08274 0.08801 -0.10799 -0.25751 42 3PY -0.04184 0.22520 0.11325 -0.09487 0.05004 43 3PZ 0.04918 -0.22031 -0.18095 -0.22148 -0.04466 44 4XX -0.00472 0.00251 0.00057 0.00572 -0.00037 45 4YY 0.00298 -0.00254 0.00086 -0.00496 0.00778 46 4ZZ -0.00338 0.00061 0.00589 0.00181 -0.00590 47 4XY -0.00456 0.00162 0.00314 0.00428 0.00404 48 4XZ -0.00050 -0.00226 -0.00384 -0.00438 -0.00349 49 4YZ 0.00342 -0.00884 -0.01198 0.00336 0.00296 50 6 H 1S -0.01649 0.02483 0.05256 0.01457 0.00738 51 2S -0.24883 0.75356 0.57806 0.20865 -0.19678 52 7 C 1S 0.00071 0.01273 0.02931 0.03312 -0.00929 53 2S -0.00701 -0.02574 -0.04272 -0.04902 0.01067 54 2PX -0.00293 0.05747 0.02769 0.10616 0.09210 55 2PY -0.03233 0.05327 0.09078 0.11863 -0.12977 56 2PZ 0.02927 0.00676 0.00140 0.06313 0.06812 57 3S 0.03752 -0.13529 -0.42075 -0.60993 0.21433 58 3PX 0.10400 0.09763 0.04122 0.20832 0.16324 59 3PY -0.12200 0.17213 0.28497 0.36194 -0.41661 60 3PZ 0.08952 0.14272 0.09927 -0.05630 0.06553 61 4XX -0.00617 -0.00253 -0.00028 0.01176 0.00480 62 4YY 0.00152 0.00837 0.01058 -0.00097 -0.00370 63 4ZZ 0.00386 -0.00194 -0.00336 -0.00411 -0.00137 64 4XY -0.00610 -0.00278 -0.00005 -0.00300 -0.01105 65 4XZ 0.00074 0.00457 0.00073 0.00075 -0.00220 66 4YZ -0.00885 0.00204 0.00200 0.00261 -0.00307 67 8 H 1S 0.00517 0.02759 0.03572 -0.00924 -0.03405 68 2S -0.10600 0.34583 0.59619 0.69770 -0.59400 69 9 C 1S 0.03716 -0.00441 -0.00011 -0.05304 -0.02595 70 2S -0.04918 -0.01092 -0.00892 0.03702 0.04204 71 2PX -0.17727 -0.00092 -0.01684 0.01342 -0.01027 72 2PY -0.03657 0.02098 0.01263 0.02206 -0.05922 73 2PZ -0.04593 -0.09438 -0.03325 -0.12579 -0.01917 74 3S -0.60827 0.20152 0.10577 1.06634 0.28520 75 3PX -0.50170 -0.04401 -0.02170 0.03289 0.03888 76 3PY -0.19683 0.09726 0.09895 -0.15672 -0.09434 77 3PZ -0.14738 -0.25347 -0.09413 -0.36956 -0.11244 78 4XX 0.01383 -0.00187 -0.00191 0.00087 0.00496 79 4YY -0.00151 -0.00271 -0.00097 -0.00549 -0.01003 80 4ZZ -0.00321 0.00172 0.00366 -0.00710 -0.00089 81 4XY 0.01042 0.00390 0.00526 -0.00117 -0.00028 82 4XZ 0.00729 -0.00488 -0.00346 -0.00107 -0.00276 83 4YZ 0.00676 0.00112 -0.00426 -0.00405 -0.00402 84 10 C 1S 0.03719 -0.00445 -0.00014 0.05303 0.02595 85 2S -0.04923 -0.01089 -0.00890 -0.03703 -0.04206 86 2PX -0.17727 -0.00095 -0.01686 -0.01345 0.01048 87 2PY 0.03669 -0.02100 -0.01264 0.02200 -0.05924 88 2PZ -0.04589 -0.09446 -0.03334 0.12566 0.01935 89 3S -0.60872 0.20232 0.10643 -1.06604 -0.28517 90 3PX -0.50187 -0.04412 -0.02177 -0.03298 -0.03839 91 3PY 0.19725 -0.09719 -0.09885 -0.15698 -0.09428 92 3PZ -0.14712 -0.25368 -0.09438 0.36918 0.11306 93 4XX 0.01386 -0.00188 -0.00191 -0.00087 -0.00496 94 4YY -0.00151 -0.00271 -0.00097 0.00549 0.01003 95 4ZZ -0.00323 0.00172 0.00366 0.00709 0.00089 96 4XY -0.01042 -0.00390 -0.00526 -0.00117 -0.00027 97 4XZ 0.00728 -0.00488 -0.00346 0.00107 0.00277 98 4YZ -0.00676 -0.00112 0.00426 -0.00405 -0.00401 99 11 H 1S -0.03525 -0.01133 0.00884 -0.01976 -0.00596 100 2S -0.07470 -0.38601 -0.13269 -0.74456 -0.17948 101 12 H 1S 0.07126 0.00057 -0.00344 -0.00927 -0.01437 102 2S 1.01706 0.05269 0.03061 0.22189 0.01441 103 13 H 1S -0.03530 -0.01132 0.00883 0.01974 0.00603 104 2S -0.07447 -0.38648 -0.13317 0.74393 0.18049 105 14 H 1S 0.07117 0.00060 -0.00344 0.00929 0.01432 106 2S 1.01648 0.05294 0.03069 -0.22164 -0.01529 107 15 C 1S -0.00315 0.05423 -0.10127 0.00000 -0.00005 108 2S 0.00894 -0.08092 0.16330 0.00001 0.00009 109 2PX -0.02714 0.21293 -0.19179 -0.00004 0.00005 110 2PY 0.00021 -0.00001 0.00007 -0.06801 0.30581 111 2PZ 0.00858 -0.11592 0.03261 -0.00002 -0.00028 112 3S 0.06188 -0.97775 1.52688 0.00004 0.00039 113 3PX -0.06523 0.63884 -0.48928 -0.00009 0.00011 114 3PY 0.00051 -0.00007 0.00016 -0.13658 0.81902 115 3PZ 0.00284 -0.33871 0.10243 -0.00003 -0.00074 116 4XX 0.00534 0.00212 -0.00664 0.00000 -0.00001 117 4YY -0.00964 -0.00042 -0.00382 0.00000 -0.00002 118 4ZZ 0.00111 0.01277 -0.01112 0.00000 0.00002 119 4XY -0.00002 0.00000 0.00000 0.00363 -0.01787 120 4XZ -0.00215 0.00487 -0.00182 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00546 0.01538 122 16 C 1S 0.01705 -0.01321 -0.02091 0.03537 -0.01284 123 2S -0.05197 -0.00321 0.05866 -0.04746 0.00540 124 2PX 0.07316 0.07868 -0.02220 0.07274 0.23364 125 2PY -0.01131 -0.06199 -0.03943 0.01373 0.04610 126 2PZ -0.13417 -0.06381 -0.05437 0.17403 0.03252 127 3S -0.07544 0.37192 0.28525 -0.59125 0.34494 128 3PX 0.28624 0.09072 0.03613 -0.03214 0.45494 129 3PY 0.05807 -0.20008 -0.14673 0.06459 0.27768 130 3PZ -0.28790 -0.14013 -0.10170 0.54839 -0.03762 131 4XX 0.00936 0.00469 -0.00386 0.00530 -0.00111 132 4YY -0.01161 -0.00397 0.00449 0.00684 -0.00835 133 4ZZ -0.00142 -0.00130 -0.00115 -0.00194 -0.00142 134 4XY 0.01159 0.00848 0.00100 -0.00188 -0.01041 135 4XZ -0.01184 -0.00134 0.00165 -0.00687 -0.00628 136 4YZ -0.01586 -0.00297 -0.00351 -0.00923 0.00106 137 17 C 1S 0.01700 -0.01316 -0.02088 -0.03537 0.01289 138 2S -0.05184 -0.00330 0.05860 0.04746 -0.00548 139 2PX 0.07322 0.07865 -0.02223 -0.07273 -0.23348 140 2PY 0.01148 0.06194 0.03943 0.01375 0.04602 141 2PZ -0.13401 -0.06377 -0.05430 -0.17413 -0.03273 142 3S -0.07508 0.37144 0.28483 0.59133 -0.34528 143 3PX 0.28635 0.09055 0.03595 0.03222 -0.45452 144 3PY -0.05775 0.19989 0.14676 0.06465 0.27760 145 3PZ -0.28784 -0.13985 -0.10146 -0.54862 0.03714 146 4XX 0.00934 0.00470 -0.00385 -0.00530 0.00112 147 4YY -0.01160 -0.00396 0.00450 -0.00684 0.00835 148 4ZZ -0.00142 -0.00130 -0.00115 0.00194 0.00142 149 4XY -0.01160 -0.00848 -0.00100 -0.00188 -0.01042 150 4XZ -0.01184 -0.00135 0.00165 0.00686 0.00628 151 4YZ 0.01586 0.00297 0.00352 -0.00923 0.00110 152 18 H 1S 0.02155 0.03786 -0.05359 0.00000 0.00008 153 2S -0.02118 1.01182 -0.97565 0.00003 0.00078 154 19 H 1S -0.03774 -0.02224 -0.01705 0.00601 0.02937 155 2S -0.34333 -0.46971 -0.37515 0.74653 -0.07240 156 20 H 1S -0.03779 -0.02223 -0.01705 -0.00600 -0.02945 157 2S -0.34379 -0.46906 -0.37474 -0.74689 0.07190 158 21 H 1S 0.01686 0.04022 -0.03993 0.00000 -0.00002 159 2S -0.05544 0.79002 -1.13749 -0.00015 -0.00070 160 22 O 1S -0.03289 0.00750 0.00927 -0.00803 0.05793 161 2S 0.05651 -0.01016 0.00261 0.00244 -0.07431 162 2PX 0.12580 0.01535 0.02875 -0.00998 0.13130 163 2PY -0.04956 0.00427 0.01263 0.00664 0.06198 164 2PZ -0.06875 -0.01383 0.01909 0.07475 0.03539 165 3S 0.38778 -0.12555 -0.13520 0.15780 -0.76416 166 3PX 0.19670 -0.02373 0.07937 0.00776 0.18181 167 3PY -0.11220 0.04965 0.01416 -0.04151 0.18707 168 3PZ -0.12240 0.03472 0.01691 0.09057 0.05725 169 4XX -0.01109 -0.00457 0.01305 -0.00732 0.02295 170 4YY -0.00518 -0.00069 0.00834 -0.00479 0.01414 171 4ZZ -0.00698 0.00601 0.00611 0.00118 0.02698 172 4XY -0.00013 0.00287 0.00520 -0.00271 -0.00141 173 4XZ -0.00288 0.00841 -0.00776 -0.00385 -0.00704 174 4YZ 0.00217 -0.00110 0.00023 0.00054 -0.00258 175 23 O 1S -0.03297 0.00751 0.00925 0.00801 -0.05794 176 2S 0.05664 -0.01019 0.00263 -0.00241 0.07431 177 2PX 0.12573 0.01533 0.02869 0.01003 -0.13101 178 2PY 0.04967 -0.00430 -0.01262 0.00670 0.06180 179 2PZ -0.06869 -0.01380 0.01912 -0.07475 -0.03545 180 3S 0.38862 -0.12566 -0.13492 -0.15763 0.76431 181 3PX 0.19652 -0.02371 0.07930 -0.00768 -0.18130 182 3PY 0.11243 -0.04968 -0.01407 -0.04140 0.18680 183 3PZ -0.12234 0.03476 0.01693 -0.09057 -0.05730 184 4XX -0.01113 -0.00456 0.01304 0.00731 -0.02295 185 4YY -0.00519 -0.00069 0.00834 0.00479 -0.01414 186 4ZZ -0.00700 0.00601 0.00610 -0.00118 -0.02699 187 4XY 0.00013 -0.00287 -0.00519 -0.00271 -0.00143 188 4XZ -0.00287 0.00841 -0.00776 0.00385 0.00705 189 4YZ -0.00217 0.00110 -0.00023 0.00053 -0.00259 51 52 53 54 55 V V V V V Eigenvalues -- 0.15450 0.16965 0.17164 0.17520 0.18001 1 1 C 1S 0.03873 -0.02858 0.04039 -0.07645 -0.01483 2 2S -0.06677 0.02460 -0.04762 0.08616 0.03582 3 2PX 0.03497 -0.03423 -0.03639 0.11271 0.00573 4 2PY -0.03055 0.14309 -0.00887 0.06735 0.00108 5 2PZ 0.03279 -0.05722 0.03578 -0.03692 -0.02037 6 3S -0.55863 0.60954 -0.70641 1.35068 0.18011 7 3PX 0.14153 -0.00706 -0.14276 0.28840 0.02006 8 3PY -0.20868 0.38634 0.01216 0.23096 0.04156 9 3PZ 0.02784 -0.27372 0.09505 -0.10176 -0.03431 10 4XX 0.00244 -0.00112 0.00290 -0.00414 -0.01038 11 4YY -0.00340 -0.00826 -0.00320 -0.00281 0.00551 12 4ZZ 0.00725 0.00252 0.00820 -0.00835 0.00291 13 4XY 0.00530 0.00536 0.00066 0.00396 0.00650 14 4XZ -0.00003 -0.00373 -0.00169 0.00430 -0.00254 15 4YZ 0.00441 -0.00872 0.00161 -0.00135 -0.00441 16 2 H 1S -0.00679 -0.05586 -0.00723 -0.03201 0.01179 17 2S 0.46505 -0.83242 0.25989 -0.79338 -0.11535 18 3 C 1S -0.01637 -0.04667 -0.02165 0.03040 0.01228 19 2S 0.01240 0.06375 0.03373 -0.05112 0.02412 20 2PX -0.00401 -0.02730 0.01579 -0.00048 0.03382 21 2PY 0.03521 0.05583 0.03175 -0.05923 -0.03638 22 2PZ 0.00917 0.08525 0.00783 -0.01683 -0.08864 23 3S 0.32924 0.90918 0.32177 -0.51956 -0.33659 24 3PX -0.03699 -0.13767 0.00806 -0.02152 0.08910 25 3PY 0.18548 0.00792 0.13174 -0.27089 -0.13045 26 3PZ 0.03157 0.32746 -0.01940 -0.02348 -0.14635 27 4XX 0.00118 -0.00187 -0.00200 0.00390 -0.00257 28 4YY 0.00075 0.00015 0.00346 -0.00456 0.00513 29 4ZZ -0.00531 -0.00329 -0.00518 0.00214 0.00789 30 4XY 0.00299 -0.00103 -0.00296 0.00874 -0.00001 31 4XZ 0.00500 0.00127 0.00383 -0.00318 -0.00111 32 4YZ 0.00219 0.00102 -0.00152 -0.00330 0.00656 33 4 H 1S -0.01829 -0.02222 -0.02941 0.00951 0.03450 34 2S -0.27517 -0.76935 -0.23426 0.42881 0.44744 35 5 C 1S -0.01638 0.04661 -0.02176 0.03039 0.01236 36 2S 0.01240 -0.06371 0.03391 -0.05111 0.02398 37 2PX -0.00421 0.02728 0.01579 -0.00047 0.03380 38 2PY -0.03528 0.05573 -0.03188 0.05925 0.03644 39 2PZ 0.00916 -0.08508 0.00803 -0.01679 -0.08877 40 3S 0.32981 -0.90800 0.32374 -0.51934 -0.33774 41 3PX -0.03731 0.13755 0.00776 -0.02152 0.08929 42 3PY -0.18537 0.00757 -0.13187 0.27093 0.13072 43 3PZ 0.03152 -0.32728 -0.01848 -0.02338 -0.14705 44 4XX 0.00118 0.00187 -0.00200 0.00390 -0.00257 45 4YY 0.00076 -0.00015 0.00346 -0.00456 0.00514 46 4ZZ -0.00532 0.00327 -0.00519 0.00214 0.00789 47 4XY -0.00299 -0.00102 0.00296 -0.00874 0.00000 48 4XZ 0.00500 -0.00126 0.00383 -0.00319 -0.00112 49 4YZ -0.00218 0.00104 0.00152 0.00330 -0.00655 50 6 H 1S -0.01827 0.02210 -0.02947 0.00951 0.03455 51 2S -0.27554 0.76818 -0.23619 0.42872 0.44875 52 7 C 1S 0.03871 0.02867 0.04035 -0.07647 -0.01482 53 2S -0.06673 -0.02473 -0.04760 0.08619 0.03587 54 2PX 0.03510 0.03413 -0.03648 0.11267 0.00579 55 2PY 0.03035 0.14308 0.00859 -0.06733 -0.00101 56 2PZ 0.03288 0.05734 0.03564 -0.03699 -0.02026 57 3S -0.55826 -0.61102 -0.70523 1.35088 0.17949 58 3PX 0.14170 0.00666 -0.14285 0.28832 0.01997 59 3PY 0.20797 0.38616 -0.01274 -0.23095 -0.04173 60 3PZ 0.02795 0.27401 0.09450 -0.10197 -0.03386 61 4XX 0.00245 0.00114 0.00290 -0.00414 -0.01038 62 4YY -0.00341 0.00825 -0.00322 -0.00282 0.00552 63 4ZZ 0.00725 -0.00251 0.00821 -0.00835 0.00291 64 4XY -0.00532 0.00536 -0.00067 -0.00396 -0.00650 65 4XZ -0.00004 0.00373 -0.00171 0.00430 -0.00253 66 4YZ -0.00441 -0.00873 -0.00159 0.00135 0.00439 67 8 H 1S -0.00685 0.05580 -0.00733 -0.03202 0.01184 68 2S 0.46404 0.83284 0.25847 -0.79354 -0.11513 69 9 C 1S -0.01072 0.05979 -0.03701 0.05092 -0.02078 70 2S 0.02906 -0.06964 0.04115 -0.04420 0.02053 71 2PX -0.16780 -0.00208 -0.04056 -0.02771 0.05108 72 2PY -0.01204 0.10933 0.04042 -0.07638 0.03209 73 2PZ -0.10786 0.02453 -0.01898 -0.08719 -0.11755 74 3S 0.06389 -0.95661 0.64690 -0.93318 0.43486 75 3PX -0.38111 0.03144 -0.19250 0.05638 0.02947 76 3PY 0.08405 0.26326 0.22728 -0.37182 0.11598 77 3PZ -0.28511 0.12422 0.02822 -0.31520 -0.33931 78 4XX -0.00287 -0.00092 -0.00004 0.00075 0.00761 79 4YY 0.00657 0.01880 0.00259 -0.00025 -0.00020 80 4ZZ -0.00427 -0.00749 -0.00910 0.01051 -0.01174 81 4XY 0.00817 -0.00199 0.00514 -0.00841 -0.00145 82 4XZ 0.00306 0.00185 0.00620 -0.00949 -0.00332 83 4YZ 0.00235 0.00191 -0.00160 0.01452 0.00900 84 10 C 1S -0.01069 -0.05985 -0.03693 0.05092 -0.02086 85 2S 0.02899 0.06971 0.04106 -0.04421 0.02058 86 2PX -0.16780 0.00190 -0.04053 -0.02773 0.05110 87 2PY 0.01196 0.10928 -0.04068 0.07643 -0.03192 88 2PZ -0.10782 -0.02441 -0.01894 -0.08718 -0.11758 89 3S 0.06367 0.95741 0.64548 -0.93323 0.43651 90 3PX -0.38126 -0.03195 -0.19219 0.05629 0.02931 91 3PY -0.08414 0.26299 -0.22796 0.37204 -0.11534 92 3PZ -0.28486 -0.12366 0.02843 -0.31511 -0.33922 93 4XX -0.00287 0.00091 -0.00004 0.00075 0.00761 94 4YY 0.00659 -0.01880 0.00262 -0.00024 -0.00022 95 4ZZ -0.00427 0.00748 -0.00912 0.01051 -0.01173 96 4XY -0.00817 -0.00199 -0.00514 0.00842 0.00145 97 4XZ 0.00306 -0.00183 0.00620 -0.00949 -0.00333 98 4YZ -0.00235 0.00191 0.00160 -0.01452 -0.00900 99 11 H 1S -0.02558 -0.01223 -0.01915 -0.01219 -0.06976 100 2S -0.58039 0.31271 -0.39402 0.07988 -0.69638 101 12 H 1S 0.02810 -0.00541 0.02555 -0.01985 0.02738 102 2S 0.59871 -0.20415 -0.04857 0.47464 -0.12240 103 13 H 1S -0.02558 0.01227 -0.01919 -0.01217 -0.06973 104 2S -0.58026 -0.31271 -0.39366 0.07995 -0.69658 105 14 H 1S 0.02812 0.00544 0.02555 -0.01985 0.02739 106 2S 0.59875 0.20427 -0.04852 0.47457 -0.12197 107 15 C 1S 0.00447 -0.00007 -0.00738 -0.00640 0.07044 108 2S -0.01553 0.00010 0.00240 -0.00608 -0.10507 109 2PX 0.07306 0.00006 -0.12344 -0.12115 -0.19809 110 2PY 0.00023 0.17795 -0.00032 -0.00003 0.00020 111 2PZ 0.13050 -0.00056 -0.41266 -0.16719 0.12587 112 3S -0.06026 0.00070 0.09653 0.12923 -0.79461 113 3PX 0.17804 0.00024 -0.28424 -0.24427 -0.66012 114 3PY 0.00069 0.51219 -0.00098 -0.00004 0.00072 115 3PZ 0.35733 -0.00156 -1.08982 -0.40247 0.46938 116 4XX -0.00248 -0.00002 -0.00335 -0.00692 0.01580 117 4YY 0.00944 -0.00002 -0.00479 0.00665 0.00932 118 4ZZ -0.00309 0.00003 0.00817 -0.00360 -0.01768 119 4XY -0.00001 -0.01325 0.00002 0.00000 -0.00002 120 4XZ 0.00538 0.00000 -0.00772 -0.00052 -0.01191 121 4YZ 0.00001 0.00807 -0.00001 0.00000 0.00001 122 16 C 1S -0.02123 -0.02742 0.02084 -0.01724 0.04296 123 2S 0.02519 0.04256 -0.03582 0.03942 -0.05434 124 2PX -0.12068 0.09880 0.00923 -0.09298 0.01696 125 2PY -0.00869 0.01004 0.05560 -0.04530 0.10259 126 2PZ 0.16122 -0.05948 0.03285 0.09175 0.04318 127 3S 0.21128 0.33552 -0.28952 0.16450 -0.81881 128 3PX -0.35913 0.27954 0.01189 -0.20650 0.05442 129 3PY -0.10521 -0.11311 0.09468 -0.06258 0.41622 130 3PZ 0.38988 -0.26555 0.08945 0.18720 0.11533 131 4XX -0.00626 -0.00131 0.00264 -0.00336 0.00192 132 4YY 0.00762 -0.01122 0.00108 0.00395 -0.00581 133 4ZZ -0.00236 -0.00078 0.00289 0.00047 0.00629 134 4XY -0.00772 -0.00447 -0.00415 -0.01255 0.00308 135 4XZ 0.01025 -0.00106 -0.00213 0.00986 -0.01423 136 4YZ 0.02215 0.00517 -0.00052 0.01221 0.00691 137 17 C 1S -0.02124 0.02742 0.02077 -0.01726 0.04301 138 2S 0.02524 -0.04260 -0.03575 0.03947 -0.05438 139 2PX -0.12101 -0.09882 0.00960 -0.09295 0.01671 140 2PY 0.00874 0.01000 -0.05569 0.04531 -0.10254 141 2PZ 0.16116 0.05956 0.03273 0.09175 0.04335 142 3S 0.21110 -0.33525 -0.28846 0.16486 -0.81977 143 3PX -0.35969 -0.27968 0.01284 -0.20643 0.05370 144 3PY 0.10562 -0.11283 -0.09475 0.06251 -0.41598 145 3PZ 0.38980 0.26574 0.08889 0.18716 0.11611 146 4XX -0.00626 0.00131 0.00265 -0.00336 0.00193 147 4YY 0.00763 0.01123 0.00104 0.00394 -0.00579 148 4ZZ -0.00236 0.00078 0.00288 0.00047 0.00629 149 4XY 0.00771 -0.00446 0.00417 0.01255 -0.00309 150 4XZ 0.01026 0.00108 -0.00213 0.00986 -0.01422 151 4YZ -0.02215 0.00518 0.00051 -0.01221 -0.00690 152 18 H 1S -0.04098 0.00010 0.06374 -0.01883 -0.02198 153 2S -0.43913 0.00167 1.33579 0.41196 -0.24725 154 19 H 1S 0.04302 -0.00064 0.02143 0.03369 0.07036 155 2S 0.40005 -0.48713 0.35952 0.12660 0.82397 156 20 H 1S 0.04296 0.00060 0.02145 0.03368 0.07033 157 2S 0.39984 0.48717 0.35846 0.12642 0.82491 158 21 H 1S -0.00237 -0.00006 -0.04735 -0.03554 0.00266 159 2S 0.48093 -0.00146 -1.27347 -0.69657 0.15331 160 22 O 1S 0.04134 0.02963 0.00037 0.02130 -0.06007 161 2S -0.06303 -0.02377 -0.00511 -0.03273 0.07890 162 2PX -0.14664 0.09055 0.05075 -0.07087 -0.00152 163 2PY 0.05489 0.04968 0.02064 0.03359 -0.15621 164 2PZ 0.06719 -0.00644 0.04619 0.10630 -0.04974 165 3S -0.52672 -0.45562 -0.01139 -0.27177 0.82139 166 3PX -0.28347 0.11387 0.10731 -0.12184 0.00574 167 3PY 0.13715 0.13246 0.05229 0.05475 -0.33405 168 3PZ 0.11177 -0.02638 0.11748 0.18304 -0.11793 169 4XX 0.01232 0.01952 -0.00124 0.01187 -0.02080 170 4YY 0.00955 0.01029 0.00073 0.00216 -0.01445 171 4ZZ 0.01412 0.01687 -0.00641 0.00636 -0.02859 172 4XY -0.00209 -0.00138 0.00253 -0.00071 -0.01101 173 4XZ 0.00267 -0.00319 0.00603 -0.00121 -0.00632 174 4YZ -0.00645 -0.00312 0.00906 0.00289 0.00410 175 23 O 1S 0.04125 -0.02952 0.00049 0.02130 -0.06016 176 2S -0.06290 0.02362 -0.00523 -0.03273 0.07900 177 2PX -0.14682 -0.09042 0.05104 -0.07083 -0.00171 178 2PY -0.05478 0.04930 -0.02080 -0.03358 0.15631 179 2PZ 0.06712 0.00661 0.04623 0.10629 -0.04974 180 3S -0.52556 0.45428 -0.01307 -0.27181 0.82292 181 3PX -0.28377 -0.11365 0.10774 -0.12179 0.00549 182 3PY -0.13683 0.13169 -0.05275 -0.05475 0.33440 183 3PZ 0.11168 0.02680 0.11750 0.18305 -0.11791 184 4XX 0.01229 -0.01949 -0.00118 0.01187 -0.02085 185 4YY 0.00953 -0.01027 0.00077 0.00216 -0.01448 186 4ZZ 0.01408 -0.01684 -0.00635 0.00636 -0.02863 187 4XY 0.00208 -0.00140 -0.00253 0.00070 0.01101 188 4XZ 0.00268 0.00321 0.00602 -0.00121 -0.00631 189 4YZ 0.00644 -0.00313 -0.00905 -0.00289 -0.00411 56 57 58 59 60 V V V V V Eigenvalues -- 0.19723 0.20300 0.21254 0.24290 0.24318 1 1 C 1S -0.00059 -0.05803 -0.01861 0.03491 -0.01094 2 2S 0.01449 0.11049 0.02456 -0.04222 0.03719 3 2PX 0.00345 -0.02137 0.01885 -0.15744 -0.03081 4 2PY 0.07825 0.07857 0.04658 0.21036 -0.05264 5 2PZ 0.04761 0.00387 -0.00176 0.12929 -0.03491 6 3S -0.01027 0.53238 0.30008 -0.60470 -0.09006 7 3PX -0.26922 -0.18454 -0.08936 -0.65738 -0.04170 8 3PY 0.34017 0.71453 0.20188 1.02273 -0.13052 9 3PZ 0.01916 0.06266 0.07305 0.59957 -0.43224 10 4XX 0.00408 -0.00398 -0.00437 0.00467 0.00324 11 4YY -0.00064 0.00246 -0.00224 0.00071 -0.00226 12 4ZZ -0.00293 -0.01009 0.00200 -0.00082 -0.00227 13 4XY -0.00897 -0.00172 0.00236 -0.00655 0.00658 14 4XZ 0.00161 0.00982 0.00094 0.00058 -0.00078 15 4YZ 0.00412 0.00893 -0.00324 0.00373 -0.02059 16 2 H 1S 0.00845 -0.03281 -0.01911 -0.00842 -0.02693 17 2S -0.36731 -1.00394 -0.35758 -0.93394 0.05650 18 3 C 1S 0.01360 0.08144 0.00854 0.01361 -0.00869 19 2S -0.01513 -0.15593 -0.01271 -0.02849 0.00959 20 2PX 0.01894 0.06568 0.04561 0.03895 0.11753 21 2PY 0.02537 -0.03853 -0.02352 -0.10050 -0.06299 22 2PZ 0.03702 -0.07644 -0.03238 -0.08922 -0.09189 23 3S -0.07354 -0.80305 -0.24623 -0.49562 0.28882 24 3PX 0.09680 0.45276 0.04782 0.26919 0.33853 25 3PY 0.04503 -0.40552 -0.14583 -0.40267 -0.32013 26 3PZ 0.02014 -0.68202 -0.06220 -0.40476 -0.48394 27 4XX 0.00275 -0.00136 0.00256 0.00212 -0.00236 28 4YY 0.00810 0.01527 -0.00032 0.00939 -0.00666 29 4ZZ -0.00073 0.00357 -0.00317 -0.01519 0.00881 30 4XY 0.00094 0.00451 0.00132 -0.00574 0.00489 31 4XZ -0.00206 0.00025 0.00112 0.00851 0.00101 32 4YZ -0.00087 -0.00605 -0.00087 -0.00941 -0.00363 33 4 H 1S -0.00209 0.04003 -0.00960 -0.03920 0.01401 34 2S -0.01956 1.34347 0.25770 0.76653 0.68057 35 5 C 1S -0.01360 -0.08143 0.00852 0.01343 0.00896 36 2S 0.01514 0.15593 -0.01268 -0.02828 -0.01011 37 2PX -0.01891 -0.06568 0.04564 0.04106 -0.11674 38 2PY 0.02536 -0.03855 0.02355 0.10173 -0.06114 39 2PZ -0.03701 0.07640 -0.03234 -0.09079 0.09025 40 3S 0.07357 0.80291 -0.24575 -0.48984 -0.29830 41 3PX -0.09686 -0.45268 0.04780 0.27509 -0.33345 42 3PY 0.04498 -0.40567 0.14588 0.40887 -0.31262 43 3PZ -0.02010 0.68193 -0.06211 -0.41306 0.47648 44 4XX -0.00274 0.00136 0.00256 0.00208 0.00239 45 4YY -0.00810 -0.01526 -0.00033 0.00925 0.00684 46 4ZZ 0.00074 -0.00357 -0.00317 -0.01502 -0.00909 47 4XY 0.00094 0.00451 -0.00132 0.00564 0.00500 48 4XZ 0.00206 -0.00025 0.00112 0.00852 -0.00085 49 4YZ -0.00087 -0.00605 0.00087 0.00947 -0.00345 50 6 H 1S 0.00208 -0.04001 -0.00960 -0.03891 -0.01475 51 2S 0.01950 -1.34332 0.25748 0.77849 -0.66624 52 7 C 1S 0.00059 0.05801 -0.01861 0.03468 0.01157 53 2S -0.01450 -0.11046 0.02457 -0.04151 -0.03795 54 2PX -0.00344 0.02139 0.01885 -0.15795 0.02788 55 2PY 0.07825 0.07857 -0.04656 -0.20936 -0.05653 56 2PZ -0.04758 -0.00388 -0.00180 0.12852 0.03733 57 3S 0.01034 -0.53209 0.30008 -0.60552 0.07917 58 3PX 0.26925 0.18455 -0.08940 -0.65782 0.02940 59 3PY 0.34026 0.71457 -0.20183 -1.02015 -0.14943 60 3PZ -0.01914 -0.06262 0.07274 0.59126 0.44345 61 4XX -0.00408 0.00397 -0.00436 0.00472 -0.00316 62 4YY 0.00064 -0.00246 -0.00224 0.00068 0.00228 63 4ZZ 0.00293 0.01010 0.00200 -0.00088 0.00224 64 4XY -0.00897 -0.00172 -0.00235 0.00644 0.00669 65 4XZ -0.00162 -0.00982 0.00094 0.00057 0.00080 66 4YZ 0.00412 0.00893 0.00325 -0.00335 -0.02066 67 8 H 1S -0.00845 0.03282 -0.01911 -0.00885 0.02677 68 2S 0.36734 1.00384 -0.35756 -0.93269 -0.07383 69 9 C 1S -0.09119 0.02794 -0.00940 -0.04503 0.05434 70 2S 0.06292 -0.07105 0.00256 0.02887 -0.06269 71 2PX 0.17532 -0.00056 0.02535 -0.10170 0.20062 72 2PY -0.03149 -0.07779 0.01900 0.03523 0.25443 73 2PZ 0.05794 0.00874 -0.05156 0.06806 0.02451 74 3S 1.81763 -0.05456 0.24833 0.99427 -0.89513 75 3PX 0.49509 -0.16669 -0.04142 -0.65187 0.80520 76 3PY -0.46526 -0.46367 0.02941 0.22436 1.08920 77 3PZ 0.37396 0.19074 -0.10856 0.64349 0.06960 78 4XX -0.00349 0.00390 0.00459 -0.00991 -0.00608 79 4YY -0.01319 0.00021 -0.00162 0.00150 0.02275 80 4ZZ -0.00485 0.00576 -0.00570 -0.00006 -0.00881 81 4XY 0.00358 -0.00078 -0.00327 0.00833 0.00656 82 4XZ 0.00232 -0.00509 0.00018 0.02505 -0.00627 83 4YZ 0.00325 0.00258 0.00856 -0.01162 -0.00230 84 10 C 1S 0.09118 -0.02793 -0.00940 -0.04399 -0.05517 85 2S -0.06290 0.07105 0.00255 0.02770 0.06323 86 2PX -0.17533 0.00057 0.02548 -0.09783 -0.20248 87 2PY -0.03150 -0.07778 -0.01904 -0.03977 0.25371 88 2PZ -0.05795 -0.00879 -0.05147 0.06868 -0.02313 89 3S -1.81748 0.05434 0.24823 0.97707 0.91369 90 3PX -0.49514 0.16673 -0.04083 -0.63600 -0.81722 91 3PY -0.46522 -0.46352 -0.02954 -0.24410 1.08472 92 3PZ -0.37417 -0.19106 -0.10816 0.64538 -0.05725 93 4XX 0.00349 -0.00390 0.00459 -0.01000 0.00591 94 4YY 0.01319 -0.00021 -0.00161 0.00190 -0.02272 95 4ZZ 0.00485 -0.00575 -0.00570 -0.00022 0.00879 96 4XY 0.00358 -0.00078 0.00327 -0.00846 0.00640 97 4XZ -0.00232 0.00509 0.00018 0.02493 0.00674 98 4YZ 0.00325 0.00258 -0.00856 0.01165 -0.00209 99 11 H 1S 0.00073 0.02879 -0.03632 0.07083 -0.02524 100 2S -0.04352 0.42274 -0.30467 0.11413 0.15236 101 12 H 1S 0.00808 -0.01987 0.01886 0.04112 0.04961 102 2S 1.16672 -0.37647 -0.02362 0.12753 0.96536 103 13 H 1S -0.00075 -0.02880 -0.03630 0.07039 0.02655 104 2S 0.04322 -0.42280 -0.30415 0.11821 -0.15043 105 14 H 1S -0.00807 0.01987 0.01889 0.04201 -0.04883 106 2S -1.16676 0.37653 -0.02282 0.14573 -0.96290 107 15 C 1S -0.00001 0.00001 -0.11819 0.00804 0.00005 108 2S 0.00001 -0.00002 0.18984 -0.02430 -0.00019 109 2PX 0.00001 -0.00004 0.23641 -0.03435 -0.00029 110 2PY 0.02590 0.03027 -0.00001 0.00055 -0.05935 111 2PZ -0.00003 0.00007 0.00911 0.04418 0.00041 112 3S 0.00016 -0.00022 1.61125 -0.09554 -0.00052 113 3PX 0.00006 -0.00017 0.93018 -0.05260 -0.00030 114 3PY -0.01422 0.21548 -0.00037 0.00190 -0.20288 115 3PZ -0.00011 0.00023 -0.10442 0.11757 0.00106 116 4XX 0.00000 0.00000 -0.00117 -0.00293 -0.00003 117 4YY 0.00000 0.00000 -0.02810 0.00802 0.00007 118 4ZZ 0.00000 -0.00001 0.02834 -0.00731 -0.00006 119 4XY 0.00037 -0.00227 0.00000 -0.00005 0.00526 120 4XZ 0.00000 0.00000 0.01324 -0.00178 -0.00001 121 4YZ -0.00531 0.00119 0.00000 -0.00001 0.00038 122 16 C 1S -0.05191 -0.00384 0.04853 -0.01498 0.01195 123 2S 0.07146 0.03030 -0.09893 0.03176 -0.03521 124 2PX -0.05306 0.04206 0.06697 -0.04183 0.02922 125 2PY -0.01399 -0.02034 0.14934 -0.03622 0.03075 126 2PZ -0.14398 0.00066 0.03286 0.03326 0.03738 127 3S 0.84125 -0.21186 -0.67211 0.15779 -0.05387 128 3PX 0.08778 0.06392 0.07645 0.00396 0.09255 129 3PY -0.06130 -0.31886 0.25485 -0.04382 0.19818 130 3PZ -0.42792 -0.03395 0.02939 0.02693 0.11241 131 4XX -0.00322 -0.00275 0.00243 -0.00304 0.00190 132 4YY -0.01197 -0.00214 0.00278 0.00135 -0.00170 133 4ZZ -0.00083 0.00234 0.00043 -0.00117 -0.00063 134 4XY 0.00186 -0.00137 0.01313 -0.00720 0.00066 135 4XZ 0.00346 0.00008 -0.00095 0.00152 -0.00570 136 4YZ 0.00719 0.00171 -0.00856 0.00374 -0.00255 137 17 C 1S 0.05192 0.00385 0.04854 -0.01472 -0.01220 138 2S -0.07148 -0.03028 -0.09897 0.03104 0.03573 139 2PX 0.05308 -0.04205 0.06714 -0.04124 -0.02998 140 2PY -0.01401 -0.02035 -0.14944 0.03566 0.03135 141 2PZ 0.14408 -0.00068 0.03280 0.03409 -0.03673 142 3S -0.84145 0.21174 -0.67207 0.15613 0.05631 143 3PX -0.08782 -0.06389 0.07695 0.00551 -0.09248 144 3PY -0.06140 -0.31895 -0.25516 0.04027 0.19879 145 3PZ 0.42810 0.03391 0.02928 0.02950 -0.11188 146 4XX 0.00322 0.00274 0.00243 -0.00300 -0.00196 147 4YY 0.01197 0.00214 0.00277 0.00132 0.00173 148 4ZZ 0.00084 -0.00233 0.00043 -0.00118 0.00061 149 4XY 0.00185 -0.00137 -0.01312 0.00719 0.00079 150 4XZ -0.00345 -0.00009 -0.00096 0.00141 0.00573 151 4YZ 0.00719 0.00171 0.00856 -0.00369 -0.00262 152 18 H 1S 0.00000 -0.00002 0.04832 -0.02839 -0.00025 153 2S 0.00007 -0.00021 -0.49712 -0.11650 -0.00118 154 19 H 1S -0.02921 -0.00180 -0.02297 0.00244 0.01259 155 2S -0.86383 -0.15924 0.60010 -0.08795 0.27106 156 20 H 1S 0.02921 0.00182 -0.02292 0.00270 -0.01255 157 2S 0.86421 0.15929 0.60015 -0.08222 -0.27222 158 21 H 1S -0.00001 0.00000 0.04470 -0.00892 -0.00007 159 2S -0.00012 0.00014 0.01793 0.08193 0.00073 160 22 O 1S -0.00302 0.00577 0.03323 0.00516 -0.00174 161 2S 0.00957 -0.00168 -0.03137 -0.02444 -0.00510 162 2PX 0.00779 0.03864 0.16266 -0.06630 -0.05280 163 2PY -0.02377 0.01748 0.21565 -0.02124 -0.01321 164 2PZ -0.04723 -0.01210 -0.13277 0.01019 0.03870 165 3S 0.00467 -0.11730 -0.53486 -0.00066 0.04973 166 3PX -0.00147 0.06963 0.31828 -0.08509 -0.08240 167 3PY -0.00396 0.06783 0.47998 -0.03374 -0.04642 168 3PZ -0.07390 -0.01837 -0.23575 0.02493 0.07575 169 4XX 0.00325 0.00254 0.00765 0.00208 -0.00450 170 4YY 0.00282 -0.00025 0.01361 -0.00675 -0.00188 171 4ZZ -0.00685 0.00603 0.01907 -0.00284 -0.00114 172 4XY 0.00372 -0.00213 0.00368 -0.00089 0.00089 173 4XZ 0.00372 -0.00093 0.01159 -0.00225 -0.00078 174 4YZ -0.00211 0.00104 -0.00748 0.00186 -0.00034 175 23 O 1S 0.00304 -0.00580 0.03329 0.00512 0.00185 176 2S -0.00960 0.00172 -0.03144 -0.02453 0.00464 177 2PX -0.00779 -0.03866 0.16265 -0.06725 0.05163 178 2PY -0.02382 0.01755 -0.21565 0.02145 -0.01288 179 2PZ 0.04722 0.01209 -0.13272 0.01094 -0.03856 180 3S -0.00489 0.11770 -0.53582 0.00047 -0.04994 181 3PX 0.00148 -0.06969 0.31833 -0.08653 0.08096 182 3PY -0.00409 0.06802 -0.48017 0.03460 -0.04598 183 3PZ 0.07389 0.01832 -0.23570 0.02635 -0.07538 184 4XX -0.00324 -0.00254 0.00767 0.00199 0.00454 185 4YY -0.00282 0.00024 0.01362 -0.00679 0.00176 186 4ZZ 0.00686 -0.00603 0.01910 -0.00286 0.00109 187 4XY 0.00372 -0.00213 -0.00368 0.00087 0.00091 188 4XZ -0.00371 0.00092 0.01159 -0.00227 0.00074 189 4YZ -0.00211 0.00104 0.00748 -0.00186 -0.00037 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32864 0.37585 1 1 C 1S -0.02259 -0.05269 0.05189 -0.01303 -0.00625 2 2S 0.02683 0.06032 -0.04468 -0.01093 -0.06162 3 2PX 0.01655 0.16504 0.06288 0.05343 -0.00467 4 2PY -0.02333 -0.03923 0.12544 0.02922 0.00239 5 2PZ -0.05196 -0.02401 -0.22902 0.01032 -0.01490 6 3S 0.61994 1.30243 -1.51995 0.39198 0.48252 7 3PX -0.00454 0.63343 0.41249 0.00985 -0.00126 8 3PY -0.09767 -0.09410 0.87578 -0.10855 -0.31414 9 3PZ -0.12109 -0.28375 -1.42306 0.09682 0.19131 10 4XX 0.00045 -0.00791 -0.00034 0.01061 0.00651 11 4YY 0.01374 0.01972 -0.00195 -0.00875 -0.00471 12 4ZZ -0.01529 -0.01835 0.00956 -0.00543 -0.00785 13 4XY -0.01027 0.00893 0.00472 -0.01042 0.01103 14 4XZ 0.00452 0.01095 0.00359 0.00041 0.00053 15 4YZ 0.00074 -0.01670 -0.01763 0.00295 0.00668 16 2 H 1S 0.06993 0.07947 -0.02806 -0.03989 -0.00379 17 2S 0.00692 -0.10523 -0.41959 -0.12446 0.15020 18 3 C 1S -0.01994 -0.04519 -0.06141 0.01585 0.01480 19 2S 0.01985 0.05052 0.04012 -0.03192 -0.00785 20 2PX -0.03744 -0.06465 0.03421 -0.03046 0.01095 21 2PY -0.06450 -0.19071 0.04312 0.01174 -0.02404 22 2PZ 0.10279 -0.02045 -0.14398 0.04156 0.04370 23 3S 0.47150 1.31459 2.01134 -0.39255 -0.65552 24 3PX -0.21312 -0.24037 0.29156 -0.08927 -0.06447 25 3PY -0.25101 -1.30157 0.74355 0.15857 0.23480 26 3PZ 0.44806 0.07435 -1.18445 0.20558 0.43556 27 4XX 0.00195 0.00435 0.00310 0.00270 0.00744 28 4YY -0.01176 -0.02229 0.00822 0.00180 -0.00672 29 4ZZ 0.00580 0.01555 -0.02129 -0.00651 -0.00175 30 4XY -0.00185 0.00179 -0.01164 -0.00156 0.00107 31 4XZ -0.00624 -0.01613 -0.00159 -0.00120 0.01037 32 4YZ 0.00580 0.00176 0.03135 -0.00043 0.00212 33 4 H 1S 0.02291 0.06793 0.08767 0.00277 -0.02643 34 2S -0.45948 0.17256 0.19512 -0.12676 -0.18596 35 5 C 1S 0.01996 0.04515 -0.06144 -0.01578 -0.01483 36 2S -0.01986 -0.05049 0.04018 0.03186 0.00783 37 2PX 0.03749 0.06472 0.03420 0.03042 -0.01091 38 2PY -0.06437 -0.19072 -0.04295 0.01177 -0.02402 39 2PZ -0.10290 0.02034 -0.14398 -0.04141 -0.04370 40 3S -0.47206 -1.31365 2.01183 0.39025 0.65630 41 3PX 0.21341 0.24075 0.29165 0.08885 0.06451 42 3PY -0.25044 -1.30185 -0.74255 0.15951 0.23454 43 3PZ -0.44854 -0.07514 -1.18420 -0.20415 -0.43596 44 4XX -0.00195 -0.00435 0.00309 -0.00270 -0.00744 45 4YY 0.01177 0.02230 0.00822 -0.00182 0.00672 46 4ZZ -0.00581 -0.01557 -0.02128 0.00654 0.00174 47 4XY -0.00185 0.00179 0.01163 -0.00158 0.00108 48 4XZ 0.00625 0.01613 -0.00158 0.00120 -0.01036 49 4YZ 0.00582 0.00175 -0.03135 -0.00039 0.00210 50 6 H 1S -0.02294 -0.06789 0.08770 -0.00289 0.02646 51 2S 0.46031 -0.17245 0.19512 0.12652 0.18596 52 7 C 1S 0.02260 0.05272 0.05187 0.01297 0.00627 53 2S -0.02685 -0.06035 -0.04468 0.01100 0.06158 54 2PX -0.01668 -0.16495 0.06289 -0.05350 0.00468 55 2PY -0.02360 -0.03932 -0.12534 0.02936 0.00235 56 2PZ 0.05211 0.02392 -0.22906 -0.01000 0.01475 57 3S -0.62021 -1.30320 -1.51914 -0.39019 -0.48310 58 3PX 0.00398 -0.63306 0.41291 -0.01017 0.00149 59 3PY -0.09890 -0.09466 -0.87529 -0.10749 -0.31436 60 3PZ 0.12163 0.28314 -1.42310 -0.09522 -0.19180 61 4XX -0.00045 0.00790 -0.00035 -0.01061 -0.00651 62 4YY -0.01373 -0.01972 -0.00194 0.00875 0.00471 63 4ZZ 0.01529 0.01836 0.00956 0.00543 0.00784 64 4XY -0.01026 0.00893 -0.00474 -0.01042 0.01102 65 4XZ -0.00452 -0.01094 0.00359 -0.00041 -0.00052 66 4YZ 0.00073 -0.01670 0.01763 0.00294 0.00668 67 8 H 1S -0.06994 -0.07948 -0.02795 0.03991 0.00380 68 2S -0.00818 0.10510 -0.41942 0.12493 -0.15022 69 9 C 1S 0.01089 0.01793 0.01192 0.00334 -0.00384 70 2S -0.00003 -0.02396 -0.00977 0.00582 0.01644 71 2PX 0.12704 0.09751 0.00800 -0.07068 -0.00508 72 2PY -0.19886 -0.14029 -0.07219 -0.04718 0.02482 73 2PZ 0.18135 -0.24952 -0.03173 0.02266 -0.02769 74 3S -0.25200 -0.27039 -0.49717 -0.19166 -0.07194 75 3PX 0.65283 0.41301 0.11293 -0.05761 -0.02037 76 3PY -0.71032 -0.52211 -0.29472 -0.22115 0.12652 77 3PZ 0.61603 -1.00779 0.12959 0.02494 -0.17227 78 4XX 0.00761 -0.00338 -0.00197 -0.01236 -0.00457 79 4YY -0.01257 -0.00850 0.01261 -0.00220 0.00102 80 4ZZ 0.01054 0.01301 -0.01021 0.01119 -0.00076 81 4XY 0.00379 0.00257 -0.02351 -0.00265 0.00149 82 4XZ -0.00329 -0.01072 0.00382 -0.00301 0.00017 83 4YZ 0.00445 -0.00441 0.00494 0.00141 0.00077 84 10 C 1S -0.01093 -0.01792 0.01192 -0.00336 0.00384 85 2S 0.00007 0.02396 -0.00976 -0.00579 -0.01645 86 2PX -0.12718 -0.09747 0.00805 0.07065 0.00510 87 2PY -0.19883 -0.14032 0.07226 -0.04722 0.02481 88 2PZ -0.18132 0.24949 -0.03187 -0.02268 0.02772 89 3S 0.25296 0.26998 -0.49711 0.19217 0.07174 90 3PX -0.65353 -0.41279 0.11300 0.05745 0.02044 91 3PY -0.71038 -0.52223 0.29485 -0.22148 0.12661 92 3PZ -0.61557 1.00775 0.12890 -0.02524 0.17234 93 4XX -0.00762 0.00338 -0.00197 0.01236 0.00457 94 4YY 0.01258 0.00851 0.01261 0.00219 -0.00102 95 4ZZ -0.01055 -0.01303 -0.01021 -0.01118 0.00075 96 4XY 0.00378 0.00259 0.02351 -0.00268 0.00150 97 4XZ 0.00331 0.01072 0.00383 0.00300 -0.00018 98 4YZ 0.00447 -0.00440 -0.00493 0.00143 0.00076 99 11 H 1S 0.06268 0.00502 -0.03235 0.04678 -0.00197 100 2S 1.30609 -0.62450 0.18550 0.23489 -0.19379 101 12 H 1S 0.00578 0.01382 -0.04456 0.02868 0.01229 102 2S 0.47072 -0.15881 0.07156 -0.25763 -0.02309 103 13 H 1S -0.06263 -0.00501 -0.03236 -0.04673 0.00196 104 2S -1.30609 0.62464 0.18482 -0.23524 0.19394 105 14 H 1S -0.00574 -0.01387 -0.04457 -0.02864 -0.01231 106 2S -0.47056 0.15898 0.07148 0.25763 0.02309 107 15 C 1S -0.00001 0.00000 -0.00292 -0.00001 -0.00002 108 2S 0.00002 -0.00001 -0.00489 -0.00001 0.00000 109 2PX 0.00002 -0.00001 0.00340 0.00000 0.00000 110 2PY -0.02138 -0.00191 0.00000 -0.03271 -0.34541 111 2PZ 0.00001 -0.00001 -0.00924 0.00000 0.00000 112 3S 0.00009 0.00004 0.02551 0.00039 0.00033 113 3PX 0.00007 0.00003 0.04987 0.00024 0.00021 114 3PY 0.08078 -0.01688 -0.00055 -0.94157 0.13304 115 3PZ 0.00007 -0.00003 -0.02524 -0.00006 -0.00008 116 4XX 0.00000 0.00000 -0.00108 0.00000 0.00000 117 4YY -0.00001 0.00000 -0.00498 0.00001 -0.00001 118 4ZZ 0.00000 0.00000 0.00101 0.00000 0.00001 119 4XY -0.00121 -0.00072 0.00001 0.01232 0.02169 120 4XZ 0.00000 0.00000 0.00178 0.00000 0.00001 121 4YZ 0.00467 0.00091 0.00000 0.00452 -0.00610 122 16 C 1S 0.04398 -0.01575 -0.00555 -0.01642 0.10929 123 2S -0.08045 0.02066 0.02751 -0.02451 -0.10569 124 2PX 0.05163 -0.03569 -0.00330 0.14079 0.11446 125 2PY -0.00199 0.01252 0.01350 0.23684 -0.16484 126 2PZ 0.11181 -0.08271 -0.03871 -0.09522 -0.24882 127 3S -0.76721 0.31134 0.13516 1.23534 -2.60540 128 3PX -0.10666 0.13948 0.05328 0.67970 1.08451 129 3PY -0.16411 0.05973 -0.08549 1.77504 -1.84367 130 3PZ 0.44605 -0.23758 -0.00800 -0.36238 -1.04350 131 4XX 0.00362 -0.00040 0.00157 0.00172 -0.01135 132 4YY 0.00764 -0.00533 0.00591 -0.02372 0.02631 133 4ZZ -0.00130 -0.00168 -0.00283 0.00713 -0.00869 134 4XY -0.00037 -0.00089 -0.00608 -0.00492 0.00248 135 4XZ -0.00695 0.00197 -0.00532 -0.01626 -0.01080 136 4YZ -0.00413 0.00114 -0.00177 -0.00044 0.00496 137 17 C 1S -0.04396 0.01573 -0.00552 0.01643 -0.10929 138 2S 0.08045 -0.02063 0.02752 0.02450 0.10565 139 2PX -0.05162 0.03567 -0.00346 -0.14076 -0.11447 140 2PY -0.00209 0.01257 -0.01319 0.23686 -0.16477 141 2PZ -0.11184 0.08273 -0.03870 0.09529 0.24880 142 3S 0.76684 -0.31106 0.13325 -1.23569 2.60552 143 3PX 0.10671 -0.13946 0.05281 -0.67965 -1.08445 144 3PY -0.16422 0.05985 0.08797 1.77489 -1.84371 145 3PZ -0.44609 0.23760 -0.00796 0.36256 1.04310 146 4XX -0.00363 0.00040 0.00157 -0.00172 0.01135 147 4YY -0.00763 0.00533 0.00594 0.02371 -0.02632 148 4ZZ 0.00130 0.00168 -0.00284 -0.00712 0.00870 149 4XY -0.00037 -0.00089 0.00608 -0.00492 0.00248 150 4XZ 0.00694 -0.00197 -0.00530 0.01626 0.01081 151 4YZ -0.00413 0.00114 0.00177 -0.00045 0.00496 152 18 H 1S 0.00000 -0.00001 0.00405 0.00000 0.00002 153 2S -0.00011 0.00002 0.02598 -0.00003 -0.00002 154 19 H 1S 0.03621 -0.02346 0.00054 0.04912 0.07990 155 2S 0.69423 -0.35914 -0.21779 0.30121 -1.11754 156 20 H 1S -0.03616 0.02343 0.00047 -0.04912 -0.07988 157 2S -0.69398 0.35887 -0.21861 -0.30080 1.11713 158 21 H 1S 0.00001 0.00000 0.00937 0.00001 0.00004 159 2S 0.00006 -0.00003 0.00365 -0.00004 -0.00004 160 22 O 1S 0.00148 0.00157 0.00071 0.02054 0.03943 161 2S -0.01866 0.01698 -0.00104 -0.05547 -0.02450 162 2PX -0.00884 0.00540 0.00406 -0.21019 -0.19606 163 2PY 0.03114 0.00190 0.01641 -0.07454 0.00625 164 2PZ 0.03824 -0.00242 -0.01071 0.13825 0.12028 165 3S 0.05963 -0.10220 -0.02475 -0.19615 -0.93435 166 3PX 0.05488 -0.04175 -0.00487 -0.50971 -0.38639 167 3PY 0.02179 -0.00084 -0.00429 -0.20624 0.29369 168 3PZ 0.02747 0.00812 -0.00090 0.33739 0.26311 169 4XX -0.00186 0.00650 -0.00258 -0.00337 0.01617 170 4YY -0.00867 0.00745 0.00171 0.00974 0.00150 171 4ZZ 0.00263 0.00356 0.00178 -0.00276 0.02688 172 4XY -0.00533 -0.00118 -0.00083 0.02201 -0.02849 173 4XZ -0.00537 0.00133 0.00106 -0.00176 0.01162 174 4YZ 0.00365 -0.00513 0.00049 -0.01347 0.00893 175 23 O 1S -0.00149 -0.00156 0.00070 -0.02052 -0.03942 176 2S 0.01866 -0.01699 -0.00099 0.05548 0.02449 177 2PX 0.00888 -0.00542 0.00426 0.21019 0.19608 178 2PY 0.03111 0.00188 -0.01650 -0.07455 0.00619 179 2PZ -0.03830 0.00245 -0.01084 -0.13828 -0.12034 180 3S -0.05954 0.10207 -0.02482 0.19581 0.93418 181 3PX -0.05479 0.04170 -0.00440 0.50979 0.38652 182 3PY 0.02176 -0.00087 0.00398 -0.20640 0.29350 183 3PZ -0.02757 -0.00808 -0.00123 -0.33750 -0.26318 184 4XX 0.00185 -0.00650 -0.00256 0.00338 -0.01616 185 4YY 0.00868 -0.00745 0.00171 -0.00974 -0.00150 186 4ZZ -0.00263 -0.00356 0.00179 0.00277 -0.02686 187 4XY -0.00533 -0.00117 0.00086 0.02202 -0.02848 188 4XZ 0.00538 -0.00134 0.00107 0.00176 -0.01161 189 4YZ 0.00365 -0.00513 -0.00051 -0.01348 0.00894 66 67 68 69 70 V V V V V Eigenvalues -- 0.43553 0.47079 0.48268 0.48733 0.50575 1 1 C 1S 0.07624 0.00675 0.04854 0.01029 -0.00189 2 2S -0.06353 -0.11355 0.00609 0.03895 -0.02978 3 2PX -0.08882 0.10257 0.12962 -0.14288 0.01777 4 2PY 0.12632 0.06460 0.06702 -0.04998 -0.03006 5 2PZ 0.16753 -0.08927 -0.11045 0.09145 -0.30090 6 3S -2.15792 -0.00984 -2.35315 -0.27531 -0.19084 7 3PX -0.72278 -0.04434 0.78440 0.34749 -0.10182 8 3PY 1.79903 -0.04557 1.08258 0.24872 0.14253 9 3PZ 0.25986 0.15842 -2.28347 -0.26398 0.48203 10 4XX 0.00393 -0.01018 -0.01329 -0.00327 0.02659 11 4YY 0.00238 0.00731 -0.00983 -0.00005 -0.00479 12 4ZZ -0.01307 -0.00748 0.02343 0.01632 -0.01566 13 4XY -0.00540 0.00748 0.00471 0.01587 -0.01493 14 4XZ 0.00925 0.01511 0.01111 0.01678 0.00324 15 4YZ -0.01644 0.01783 -0.01283 -0.02504 0.02605 16 2 H 1S 0.08705 0.05103 -0.03837 -0.01633 -0.04425 17 2S -0.73442 0.00401 -0.27727 -0.04294 -0.05324 18 3 C 1S -0.09086 -0.00822 -0.03935 -0.01120 -0.00342 19 2S 0.02613 -0.05805 0.01486 -0.16067 -0.30073 20 2PX 0.08713 0.17994 0.01964 0.17612 -0.01664 21 2PY -0.17875 -0.04537 0.21632 0.25553 -0.10594 22 2PZ -0.06276 0.12365 -0.19488 -0.07001 0.17615 23 3S 3.40748 0.14621 1.77312 0.41735 0.32173 24 3PX 0.60512 -0.14836 0.49465 -0.20056 0.03178 25 3PY -2.40426 0.15956 1.52091 -0.30307 0.17398 26 3PZ -1.28379 -0.14646 -2.38722 0.03617 -0.18700 27 4XX 0.00366 0.00115 0.00034 0.00929 0.00717 28 4YY -0.01033 0.00334 0.02143 -0.05327 -0.02527 29 4ZZ 0.00674 -0.02072 -0.01183 0.00067 -0.04693 30 4XY 0.00265 -0.00772 0.00232 0.00506 -0.00580 31 4XZ -0.00371 0.00283 -0.00767 0.00927 0.02641 32 4YZ -0.01068 0.01671 -0.00625 -0.02106 0.00615 33 4 H 1S -0.04303 -0.00051 -0.03522 -0.10823 -0.10309 34 2S 0.99324 -0.08111 0.48793 -0.03032 -0.04182 35 5 C 1S 0.09086 -0.00823 0.03932 -0.01132 -0.00344 36 2S -0.02621 -0.05806 -0.01532 -0.16059 -0.30071 37 2PX -0.08715 0.17992 -0.01898 0.17619 -0.01668 38 2PY -0.17885 0.04507 0.21567 -0.25608 0.10594 39 2PZ 0.06272 0.12343 0.19488 -0.07063 0.17612 40 3S -3.40740 0.14724 -1.77233 0.42279 0.32231 41 3PX -0.60465 -0.14793 -0.49583 -0.19903 0.03198 42 3PY -2.40447 -0.16230 1.52128 0.29935 -0.17370 43 3PZ 1.28348 -0.14900 2.38758 0.02946 -0.18735 44 4XX -0.00365 0.00115 -0.00031 0.00929 0.00717 45 4YY 0.01031 0.00338 -0.02156 -0.05321 -0.02527 46 4ZZ -0.00674 -0.02074 0.01180 0.00065 -0.04693 47 4XY 0.00265 0.00772 0.00231 -0.00505 0.00581 48 4XZ 0.00371 0.00283 0.00768 0.00924 0.02642 49 4YZ -0.01067 -0.01670 -0.00620 0.02107 -0.00614 50 6 H 1S 0.04301 -0.00053 0.03487 -0.10830 -0.10311 51 2S -0.99328 -0.08085 -0.48811 -0.02873 -0.04162 52 7 C 1S -0.07625 0.00679 -0.04851 0.01044 -0.00188 53 2S 0.06360 -0.11350 -0.00602 0.03892 -0.02987 54 2PX 0.08873 0.10280 -0.12980 -0.14255 0.01768 55 2PY 0.12644 -0.06458 0.06712 0.04972 0.03008 56 2PZ -0.16753 -0.08945 0.11068 0.09126 -0.30087 57 3S 2.15787 -0.01209 2.35259 -0.28203 -0.19128 58 3PX 0.72244 -0.04309 -0.78389 0.34949 -0.10181 59 3PY 1.79921 0.04479 1.08151 -0.25191 -0.14298 60 3PZ -0.25973 0.15550 2.28345 -0.27038 0.48193 61 4XX -0.00391 -0.01019 0.01326 -0.00330 0.02658 62 4YY -0.00238 0.00729 0.00984 -0.00008 -0.00479 63 4ZZ 0.01308 -0.00745 -0.02338 0.01638 -0.01567 64 4XY -0.00538 -0.00750 0.00468 -0.01588 0.01493 65 4XZ -0.00925 0.01512 -0.01105 0.01681 0.00326 66 4YZ -0.01643 -0.01781 -0.01279 0.02508 -0.02604 67 8 H 1S -0.08708 0.05092 0.03838 -0.01641 -0.04426 68 2S 0.73453 0.00397 0.27723 -0.04386 -0.05338 69 9 C 1S -0.05513 -0.00113 -0.01134 0.00272 0.00002 70 2S -0.01997 -0.05975 0.00332 -0.03140 -0.02593 71 2PX -0.10090 0.13088 0.11132 0.09587 -0.10946 72 2PY 0.03742 0.13590 -0.20418 -0.18378 0.18483 73 2PZ 0.04926 0.07628 -0.06191 -0.08299 -0.07403 74 3S 1.77133 0.12269 0.10767 -0.01008 0.18506 75 3PX -1.19947 -0.12397 0.31809 -0.10258 0.06925 76 3PY -0.28978 -0.11828 -1.16072 0.16308 -0.20095 77 3PZ 1.29958 -0.12783 0.01345 0.13406 0.09842 78 4XX -0.01215 0.02857 0.02015 -0.00502 -0.00667 79 4YY 0.00251 -0.02827 -0.00834 0.02653 -0.03808 80 4ZZ 0.00425 -0.01172 -0.01231 -0.02126 0.04462 81 4XY -0.00209 0.01470 -0.00866 0.00411 -0.02389 82 4XZ 0.02779 0.00254 0.00739 0.01478 -0.02430 83 4YZ -0.00110 0.01623 0.00117 -0.00474 -0.00339 84 10 C 1S 0.05513 -0.00113 0.01134 0.00267 0.00001 85 2S 0.01997 -0.05976 -0.00348 -0.03135 -0.02594 86 2PX 0.10084 0.13111 -0.11090 0.09609 -0.10945 87 2PY 0.03744 -0.13574 -0.20405 0.18441 -0.18479 88 2PZ -0.04934 0.07607 0.06170 -0.08309 -0.07408 89 3S -1.77139 0.12246 -0.10734 -0.00962 0.18533 90 3PX 1.19933 -0.12333 -0.31844 -0.10185 0.06902 91 3PY -0.28929 0.11972 -1.16090 -0.15991 0.20099 92 3PZ -1.29989 -0.12829 -0.01344 0.13434 0.09875 93 4XX 0.01213 0.02860 -0.02011 -0.00497 -0.00667 94 4YY -0.00252 -0.02827 0.00833 0.02650 -0.03808 95 4ZZ -0.00422 -0.01175 0.01225 -0.02129 0.04462 96 4XY -0.00208 -0.01470 -0.00867 -0.00409 0.02390 97 4XZ -0.02780 0.00252 -0.00734 0.01481 -0.02427 98 4YZ -0.00111 -0.01624 0.00117 0.00476 0.00336 99 11 H 1S 0.06894 -0.07656 -0.05937 -0.02486 0.12947 100 2S 0.25749 -0.03260 0.21478 0.05760 -0.04959 101 12 H 1S -0.04495 0.11394 -0.06250 0.00756 -0.11357 102 2S -0.28595 -0.09343 0.03028 -0.03077 0.04429 103 13 H 1S -0.06895 -0.07671 0.05926 -0.02499 0.12948 104 2S -0.25756 -0.03265 -0.21476 0.05828 -0.04950 105 14 H 1S 0.04495 0.11387 0.06270 0.00738 -0.11362 106 2S 0.28597 -0.09331 -0.03049 -0.03077 0.04426 107 15 C 1S 0.00000 0.00506 0.00001 0.00297 0.01420 108 2S 0.00001 -0.28760 -0.00053 -0.24101 -0.11648 109 2PX -0.00002 -0.37674 -0.00093 -0.46260 -0.23539 110 2PY -0.07959 0.00004 -0.21602 0.00024 0.00007 111 2PZ -0.00003 0.16340 0.00007 -0.04661 -0.07761 112 3S -0.00001 0.77668 0.00135 0.56236 0.14425 113 3PX 0.00005 0.81107 0.00215 1.06141 0.34040 114 3PY 0.00698 0.00008 0.25590 -0.00008 -0.00005 115 3PZ 0.00009 -0.35809 -0.00010 0.13605 0.27202 116 4XX 0.00001 -0.02732 -0.00001 0.00525 0.01892 117 4YY -0.00001 0.04092 0.00005 0.01631 0.01113 118 4ZZ 0.00000 -0.00171 -0.00003 -0.02057 -0.01368 119 4XY 0.00517 -0.00002 0.01082 -0.00002 -0.00001 120 4XZ 0.00000 0.00232 0.00005 0.03194 0.00198 121 4YZ -0.00290 0.00001 0.00305 0.00000 0.00001 122 16 C 1S 0.01375 -0.00816 0.01267 0.00982 0.01873 123 2S -0.03207 -0.19192 -0.08238 0.04594 -0.10567 124 2PX 0.05429 -0.08924 0.13634 -0.15328 0.04658 125 2PY 0.01524 -0.31211 0.03312 0.03236 0.15503 126 2PZ -0.00723 0.19966 -0.03021 -0.18376 -0.25134 127 3S -0.22194 0.04051 0.02827 -0.00065 0.07847 128 3PX -0.07277 0.10069 -0.13392 0.26882 -0.00635 129 3PY -0.00528 0.40007 0.15566 -0.11782 -0.13879 130 3PZ 0.00633 -0.28622 0.04618 0.14181 0.28012 131 4XX -0.00093 0.01308 -0.01041 0.01256 -0.01138 132 4YY -0.00050 -0.06762 -0.00208 0.00049 -0.00395 133 4ZZ 0.00005 0.00998 0.00935 0.00673 0.01966 134 4XY 0.00124 0.00022 0.00382 -0.00751 0.01784 135 4XZ -0.00357 0.03393 -0.00251 -0.01447 -0.01265 136 4YZ -0.00073 0.00280 -0.00339 0.01021 -0.00185 137 17 C 1S -0.01374 -0.00812 -0.01264 0.00985 0.01875 138 2S 0.03215 -0.19195 0.08233 0.04563 -0.10572 139 2PX -0.05427 -0.08917 -0.13686 -0.15286 0.04672 140 2PY 0.01505 0.31224 0.03324 -0.03252 -0.15496 141 2PZ 0.00707 0.19952 0.02995 -0.18385 -0.25132 142 3S 0.22188 0.03982 -0.02829 -0.00044 0.07825 143 3PX 0.07288 0.10103 0.13486 0.26848 -0.00650 144 3PY -0.00508 -0.39979 0.15574 0.11731 0.13891 145 3PZ -0.00622 -0.28657 -0.04620 0.14197 0.28014 146 4XX 0.00093 0.01306 0.01047 0.01254 -0.01139 147 4YY 0.00053 -0.06759 0.00202 0.00046 -0.00393 148 4ZZ -0.00005 0.00999 -0.00933 0.00676 0.01967 149 4XY 0.00125 -0.00023 0.00384 0.00750 -0.01784 150 4XZ 0.00354 0.03392 0.00249 -0.01448 -0.01265 151 4YZ -0.00073 -0.00282 -0.00341 -0.01020 0.00185 152 18 H 1S -0.00002 0.03608 -0.00005 -0.06180 -0.02961 153 2S -0.00003 0.02058 -0.00002 -0.03602 -0.12329 154 19 H 1S 0.02031 -0.12554 0.04238 0.08154 0.11491 155 2S 0.14673 0.00120 0.22656 -0.14858 0.09038 156 20 H 1S -0.02024 -0.12544 -0.04236 0.08165 0.11496 157 2S -0.14677 0.00088 -0.22698 -0.14785 0.09040 158 21 H 1S 0.00004 -0.00255 0.00031 0.19719 0.08031 159 2S 0.00003 0.02728 0.00032 0.20371 0.12804 160 22 O 1S 0.00431 0.01239 0.00557 -0.00026 -0.00860 161 2S -0.03214 -0.00221 -0.01282 0.08491 0.06231 162 2PX -0.06332 -0.10439 -0.05511 -0.05966 -0.02806 163 2PY -0.01034 -0.06610 -0.01708 -0.04702 -0.10934 164 2PZ 0.00571 0.02799 0.03804 -0.08030 -0.14360 165 3S 0.00767 -0.31725 -0.07987 -0.41191 -0.21018 166 3PX -0.03930 0.07215 -0.01401 -0.03361 -0.02312 167 3PY -0.00049 0.28059 0.00159 0.14226 0.05515 168 3PZ 0.02357 0.03016 0.01564 -0.09142 -0.03178 169 4XX -0.00494 0.03483 -0.00563 0.01420 -0.00661 170 4YY -0.01061 -0.06146 -0.00721 -0.01549 -0.00581 171 4ZZ -0.00236 0.03796 0.01314 0.04761 0.01195 172 4XY -0.00459 -0.02823 -0.02225 -0.02600 -0.00353 173 4XZ 0.00106 0.00407 -0.00737 0.01172 0.03734 174 4YZ 0.00452 0.01166 0.01164 0.00592 -0.00327 175 23 O 1S -0.00432 0.01240 -0.00556 -0.00025 -0.00860 176 2S 0.03217 -0.00221 0.01310 0.08483 0.06231 177 2PX 0.06333 -0.10448 0.05483 -0.05989 -0.02810 178 2PY -0.01033 0.06611 -0.01681 0.04705 0.10936 179 2PZ -0.00579 0.02805 -0.03824 -0.08016 -0.14356 180 3S -0.00765 -0.31759 0.07821 -0.41190 -0.21017 181 3PX 0.03931 0.07195 0.01405 -0.03377 -0.02314 182 3PY -0.00042 -0.28064 0.00081 -0.14217 -0.05515 183 3PZ -0.02365 0.03028 -0.01588 -0.09134 -0.03179 184 4XX 0.00493 0.03483 0.00572 0.01418 -0.00662 185 4YY 0.01063 -0.06146 0.00709 -0.01553 -0.00582 186 4ZZ 0.00235 0.03797 -0.01295 0.04762 0.01196 187 4XY -0.00460 0.02825 -0.02214 0.02605 0.00355 188 4XZ -0.00105 0.00408 0.00740 0.01170 0.03734 189 4YZ 0.00453 -0.01167 0.01161 -0.00596 0.00325 71 72 73 74 75 V V V V V Eigenvalues -- 0.53041 0.53413 0.54683 0.57017 0.57364 1 1 C 1S 0.00181 0.00640 -0.01238 0.03623 0.00199 2 2S 0.08229 0.08021 0.01313 -0.00560 0.09626 3 2PX 0.14726 -0.04276 0.06958 0.05099 0.06607 4 2PY -0.00094 -0.05718 -0.00184 0.18342 0.07662 5 2PZ 0.09200 -0.06571 0.01914 0.07970 0.33044 6 3S 0.22455 -0.11490 0.40037 0.11948 0.98729 7 3PX -0.20442 0.20655 -0.15628 -0.10498 -0.16727 8 3PY -0.25399 0.02899 -0.21103 -0.21757 -0.74848 9 3PZ -0.09846 0.20512 0.23154 -0.34035 -0.27381 10 4XX 0.01061 0.00341 0.00585 -0.03057 -0.03519 11 4YY -0.03745 0.00017 -0.00460 0.05785 0.03449 12 4ZZ 0.04562 0.02348 -0.00108 0.01554 0.03997 13 4XY -0.02721 -0.00438 -0.01740 -0.03775 -0.04108 14 4XZ -0.03814 -0.01286 -0.00015 -0.04577 -0.04332 15 4YZ 0.00373 0.02367 0.00350 -0.01379 0.00825 16 2 H 1S -0.12431 -0.02798 -0.01477 0.33715 0.18042 17 2S 0.21081 0.08925 0.04630 -0.05317 0.22126 18 3 C 1S -0.00562 0.00200 0.00160 -0.01626 0.03642 19 2S 0.24084 0.11958 -0.02479 0.08071 0.12766 20 2PX 0.24284 0.12587 0.08479 0.17258 0.16692 21 2PY -0.09195 -0.12625 -0.01592 0.24956 0.29986 22 2PZ -0.05639 0.02626 0.08678 -0.04463 -0.04137 23 3S -0.30195 -0.10558 -0.15463 -0.03150 -0.75107 24 3PX -0.16753 -0.13411 -0.20800 -0.08632 -0.26218 25 3PY 0.12970 0.17898 -0.16464 -0.26557 -0.29205 26 3PZ 0.14587 -0.02342 0.23853 -0.02479 0.61156 27 4XX -0.00142 -0.00623 -0.00008 0.00772 -0.02761 28 4YY 0.04623 0.03417 -0.00226 -0.01864 0.06986 29 4ZZ -0.01635 0.00044 -0.00633 0.00424 0.01068 30 4XY -0.00381 -0.00182 0.00232 -0.02933 0.00344 31 4XZ 0.00870 0.01227 -0.00541 -0.01513 -0.02865 32 4YZ -0.03572 -0.00739 0.00001 0.03010 -0.00745 33 4 H 1S -0.12813 -0.05329 -0.01333 0.12704 0.16243 34 2S 0.09590 0.02621 -0.10854 -0.04024 -0.09928 35 5 C 1S -0.00564 0.00200 -0.00158 -0.01602 -0.03651 36 2S 0.24090 0.11960 0.02485 0.08138 -0.12719 37 2PX 0.24281 0.12598 -0.08510 0.17306 -0.16598 38 2PY 0.09192 0.12628 -0.01558 -0.25103 0.29845 39 2PZ -0.05650 0.02638 -0.08669 -0.04503 0.04113 40 3S -0.30123 -0.10594 0.15466 -0.03625 0.75110 41 3PX -0.16721 -0.13435 0.20818 -0.08756 0.26178 42 3PY -0.13009 -0.17868 -0.16495 0.26721 -0.29042 43 3PZ 0.14498 -0.02292 -0.23871 -0.02057 -0.61178 44 4XX -0.00142 -0.00623 0.00006 0.00755 0.02766 45 4YY 0.04624 0.03417 0.00231 -0.01826 -0.06995 46 4ZZ -0.01634 0.00043 0.00637 0.00432 -0.01065 47 4XY 0.00380 0.00181 0.00229 0.02933 0.00361 48 4XZ 0.00869 0.01226 0.00541 -0.01526 0.02857 49 4YZ 0.03573 0.00740 0.00001 -0.03007 -0.00759 50 6 H 1S -0.12812 -0.05330 0.01335 0.12798 -0.16182 51 2S 0.09620 0.02603 0.10853 -0.04101 0.09912 52 7 C 1S 0.00184 0.00639 0.01237 0.03623 -0.00179 53 2S 0.08235 0.08025 -0.01299 -0.00501 -0.09633 54 2PX 0.14734 -0.04261 -0.06980 0.05085 -0.06569 55 2PY 0.00090 0.05719 -0.00160 -0.18369 0.07578 56 2PZ 0.09197 -0.06564 -0.01932 0.08143 -0.32987 57 3S 0.22351 -0.11410 -0.40085 0.12488 -0.98668 58 3PX -0.20428 0.20609 0.15691 -0.10534 0.16675 59 3PY 0.25346 -0.02860 -0.21148 0.22161 -0.74779 60 3PZ -0.09921 0.20542 -0.23102 -0.34099 0.27162 61 4XX 0.01059 0.00341 -0.00583 -0.03078 0.03505 62 4YY -0.03742 0.00018 0.00460 0.05807 -0.03423 63 4ZZ 0.04564 0.02348 0.00108 0.01575 -0.03987 64 4XY 0.02722 0.00442 -0.01742 0.03791 -0.04087 65 4XZ -0.03815 -0.01287 0.00018 -0.04599 0.04308 66 4YZ -0.00375 -0.02368 0.00345 0.01374 0.00834 67 8 H 1S -0.12425 -0.02796 0.01468 0.33811 -0.17872 68 2S 0.21064 0.08934 -0.04640 -0.05197 -0.22169 69 9 C 1S -0.00372 -0.00175 0.00775 -0.00966 -0.00367 70 2S 0.16912 0.03709 -0.02047 0.09761 0.18386 71 2PX -0.24014 0.03482 -0.04970 -0.27551 -0.23703 72 2PY -0.06763 0.12050 0.04412 0.26271 -0.02265 73 2PZ 0.31673 0.21476 0.03913 0.08008 0.24423 74 3S -0.22621 -0.07062 -0.06333 -0.35667 -0.84507 75 3PX 0.27768 -0.08091 0.11503 0.36199 0.57336 76 3PY 0.08987 -0.17371 0.08150 -0.36002 0.36696 77 3PZ -0.34780 -0.29454 -0.08871 -0.02328 -0.63972 78 4XX 0.00603 0.04765 -0.01005 0.00002 0.01473 79 4YY 0.03990 -0.01704 0.00309 -0.02774 -0.00243 80 4ZZ -0.01984 -0.02358 0.00545 0.01842 -0.00920 81 4XY -0.00551 0.01683 0.00020 0.01244 0.00700 82 4XZ -0.02069 0.00026 -0.00983 0.00230 0.00236 83 4YZ 0.01702 0.03135 0.00039 -0.03900 -0.00763 84 10 C 1S -0.00373 -0.00174 -0.00775 -0.00969 0.00362 85 2S 0.16917 0.03710 0.02033 0.09868 -0.18336 86 2PX -0.24003 0.03470 0.05008 -0.27649 0.23559 87 2PY 0.06761 -0.12067 0.04381 -0.26251 -0.02407 88 2PZ 0.31682 0.21484 -0.03914 0.08123 -0.24387 89 3S -0.22610 -0.07080 0.06346 -0.36137 0.84313 90 3PX 0.27762 -0.08066 -0.11559 0.36441 -0.57147 91 3PY -0.08934 0.17358 0.08200 0.35763 0.36890 92 3PZ -0.34782 -0.29462 0.08863 -0.02639 0.63993 93 4XX 0.00602 0.04764 0.01014 0.00013 -0.01470 94 4YY 0.03990 -0.01702 -0.00318 -0.02779 0.00227 95 4ZZ -0.01983 -0.02358 -0.00547 0.01839 0.00929 96 4XY 0.00552 -0.01682 0.00018 -0.01249 0.00694 97 4XZ -0.02069 0.00022 0.00985 0.00235 -0.00232 98 4YZ -0.01700 -0.03134 0.00033 0.03903 -0.00745 99 11 H 1S -0.14624 -0.15765 0.01556 0.11151 -0.09384 100 2S 0.08344 0.04372 0.01413 0.02308 -0.12907 101 12 H 1S -0.01740 0.14798 0.02524 0.01431 -0.05034 102 2S 0.03832 -0.08100 -0.01909 -0.02970 0.08256 103 13 H 1S -0.14621 -0.15763 -0.01569 0.11104 0.09438 104 2S 0.08353 0.04376 -0.01419 0.02232 0.12932 105 14 H 1S -0.01736 0.14805 -0.02496 0.01402 0.05050 106 2S 0.03831 -0.08102 0.01895 -0.02911 -0.08272 107 15 C 1S 0.01473 -0.02378 -0.00004 -0.00488 -0.00001 108 2S -0.12781 0.14539 0.00025 0.04262 0.00011 109 2PX -0.25167 0.23488 0.00035 -0.00945 -0.00001 110 2PY -0.00043 0.00080 -0.84188 0.00005 -0.01948 111 2PZ 0.11812 -0.27319 -0.00020 -0.17861 -0.00047 112 3S 0.19843 -0.25657 -0.00037 -0.05985 -0.00019 113 3PX 0.42793 -0.21534 -0.00006 -0.01921 -0.00005 114 3PY 0.00077 -0.00137 1.45709 -0.00011 0.06853 115 3PZ -0.20288 0.57015 0.00026 0.50278 0.00132 116 4XX -0.00473 0.01346 -0.00001 0.00460 0.00001 117 4YY 0.03148 -0.02832 -0.00004 -0.01604 -0.00004 118 4ZZ 0.00013 -0.02568 -0.00001 -0.00235 -0.00001 119 4XY 0.00003 -0.00006 0.07803 0.00004 -0.00731 120 4XZ -0.00641 0.03329 0.00006 0.01475 0.00004 121 4YZ -0.00001 0.00003 -0.03728 -0.00006 0.01230 122 16 C 1S 0.01554 -0.00732 -0.05309 0.00444 -0.01013 123 2S 0.06390 0.23101 0.12365 0.14817 -0.21204 124 2PX 0.20945 -0.39001 -0.17007 0.11853 -0.05084 125 2PY 0.15264 0.00939 0.03922 -0.07975 0.12192 126 2PZ 0.00111 -0.07398 0.09117 0.01615 -0.24517 127 3S 0.00935 -0.30060 1.13729 -0.45176 0.77679 128 3PX -0.16613 0.49375 -0.11868 -0.18140 -0.01642 129 3PY -0.28966 0.00579 0.91187 0.28426 0.03928 130 3PZ -0.11866 0.05467 0.34831 -0.00972 0.69104 131 4XX 0.00583 -0.01554 -0.01098 -0.02038 0.00929 132 4YY 0.01923 0.03912 0.00181 0.01244 -0.02741 133 4ZZ 0.00674 -0.00922 -0.00149 0.03423 -0.00802 134 4XY 0.01433 -0.04176 0.01508 0.02005 0.00523 135 4XZ -0.01461 -0.00765 0.02098 -0.00390 -0.00572 136 4YZ -0.01255 0.03257 -0.01286 0.03678 0.00167 137 17 C 1S 0.01560 -0.00742 0.05307 0.00439 0.01016 138 2S 0.06374 0.23111 -0.12314 0.14694 0.21285 139 2PX 0.20954 -0.39035 0.16903 0.11890 0.05130 140 2PY -0.15257 -0.00955 0.03912 0.07863 0.12218 141 2PZ 0.00104 -0.07385 -0.09121 0.01461 0.24520 142 3S 0.00833 -0.29862 -1.13787 -0.44795 -0.77912 143 3PX -0.16585 0.49368 0.12007 -0.18274 0.01562 144 3PY 0.29039 -0.00695 0.91208 -0.28376 0.03812 145 3PZ -0.11903 0.05533 -0.34812 -0.00618 -0.69115 146 4XX 0.00582 -0.01555 0.01096 -0.02028 -0.00939 147 4YY 0.01924 0.03909 -0.00171 0.01222 0.02749 148 4ZZ 0.00674 -0.00923 0.00143 0.03423 0.00817 149 4XY -0.01432 0.04174 0.01519 -0.02007 0.00514 150 4XZ -0.01463 -0.00761 -0.02099 -0.00396 0.00569 151 4YZ 0.01254 -0.03254 -0.01291 -0.03678 0.00149 152 18 H 1S 0.04499 -0.16939 -0.00010 -0.05849 -0.00016 153 2S 0.04739 -0.08206 0.00012 -0.22640 -0.00058 154 19 H 1S -0.02018 0.11942 -0.06587 0.15098 -0.02189 155 2S -0.14226 -0.07749 0.44095 0.11664 0.13774 156 20 H 1S -0.02013 0.11925 0.06600 0.15077 0.02257 157 2S -0.14256 -0.07683 -0.44097 0.11711 -0.13724 158 21 H 1S 0.01055 0.13752 0.00020 0.04860 0.00014 159 2S 0.06607 0.09242 0.00010 0.11438 0.00032 160 22 O 1S -0.00684 0.00081 -0.01246 -0.00456 -0.00379 161 2S 0.07975 -0.16992 0.09209 -0.00835 0.00544 162 2PX -0.01616 -0.07246 -0.00410 -0.00787 -0.01595 163 2PY -0.15964 0.18311 -0.28437 0.08640 0.05016 164 2PZ -0.04359 -0.03348 -0.05233 -0.04953 0.06431 165 3S -0.26395 0.62578 -0.39507 0.15461 0.27131 166 3PX 0.03693 0.03145 0.30869 0.04001 0.14022 167 3PY 0.07318 -0.20201 0.03541 -0.04226 -0.05928 168 3PZ 0.04924 -0.15982 -0.11013 -0.07096 -0.05643 169 4XX 0.01480 -0.04574 -0.02727 0.00288 0.02929 170 4YY -0.01481 -0.00482 -0.00369 0.00237 -0.00241 171 4ZZ 0.01596 -0.05300 0.02124 -0.01113 -0.00329 172 4XY -0.00097 -0.00515 -0.06195 -0.00503 -0.01649 173 4XZ 0.02726 -0.04395 0.04608 0.00004 -0.02627 174 4YZ -0.00165 0.00884 0.01952 -0.00624 -0.00080 175 23 O 1S -0.00683 0.00079 0.01249 -0.00457 0.00376 176 2S 0.07967 -0.16976 -0.09242 -0.00830 -0.00552 177 2PX -0.01615 -0.07245 0.00402 -0.00806 0.01587 178 2PY 0.15938 -0.18263 -0.28483 -0.08686 0.04975 179 2PZ -0.04353 -0.03355 0.05237 -0.04905 -0.06455 180 3S -0.26361 0.62509 0.39612 0.15642 -0.27038 181 3PX 0.03661 0.03203 -0.30865 0.04065 -0.13999 182 3PY -0.07314 0.20194 0.03570 0.04267 -0.05898 183 3PZ 0.04938 -0.16005 0.10980 -0.07141 0.05606 184 4XX 0.01482 -0.04577 0.02722 0.00310 -0.02929 185 4YY -0.01481 -0.00482 0.00371 0.00237 0.00241 186 4ZZ 0.01594 -0.05296 -0.02131 -0.01111 0.00321 187 4XY 0.00091 0.00526 -0.06197 0.00513 -0.01647 188 4XZ 0.02722 -0.04387 -0.04622 -0.00020 0.02626 189 4YZ 0.00166 -0.00887 0.01951 0.00622 -0.00077 76 77 78 79 80 V V V V V Eigenvalues -- 0.58249 0.58292 0.60597 0.62646 0.64668 1 1 C 1S 0.00896 -0.00918 0.02909 0.02170 -0.02629 2 2S 0.08485 0.05836 -0.18623 0.03484 0.02392 3 2PX -0.02470 -0.31476 0.00979 0.32429 -0.16983 4 2PY -0.08322 -0.13308 0.06476 -0.14514 -0.05262 5 2PZ 0.07055 0.07190 -0.13889 0.12557 0.36220 6 3S -0.15927 0.29884 0.35841 -0.46948 -0.01185 7 3PX 0.07137 0.28659 -0.07167 -0.31024 0.15385 8 3PY 0.26330 -0.03372 -0.04283 0.97377 0.04412 9 3PZ -0.24671 0.53695 -0.00900 -0.40589 -0.12388 10 4XX -0.00085 -0.00091 0.00582 0.01252 0.01638 11 4YY 0.00413 0.01020 -0.03164 -0.02121 -0.03421 12 4ZZ 0.01258 -0.00544 0.03950 0.02512 -0.01697 13 4XY -0.02303 0.02037 0.02104 -0.01566 0.01089 14 4XZ -0.01229 0.00565 -0.05174 0.02294 0.04421 15 4YZ 0.00242 0.01001 -0.01166 -0.02276 0.01009 16 2 H 1S 0.04963 -0.01698 -0.06012 -0.04093 -0.15375 17 2S -0.08956 0.05154 0.08305 -0.42055 0.05199 18 3 C 1S 0.00544 0.03427 -0.03174 -0.01268 0.05545 19 2S 0.12995 -0.03279 -0.25532 -0.05688 -0.18087 20 2PX -0.27651 -0.22666 -0.28203 0.07765 -0.04379 21 2PY -0.05214 -0.00523 0.17030 0.15604 0.20111 22 2PZ -0.11062 -0.03305 -0.37527 -0.06255 0.11231 23 3S 0.08853 -0.46009 0.36800 0.53617 0.25872 24 3PX 0.24705 0.02479 0.26724 0.01731 -0.05754 25 3PY 0.07884 -0.24414 -0.10793 -0.23221 -0.45534 26 3PZ -0.01984 0.70376 0.43451 -0.23757 0.19062 27 4XX -0.00707 -0.01976 0.00896 0.02720 -0.03743 28 4YY 0.02011 0.00687 -0.04866 -0.03033 0.04945 29 4ZZ 0.01889 0.03045 -0.06213 -0.00617 0.02545 30 4XY 0.00819 -0.00548 0.03206 0.00824 0.00423 31 4XZ -0.02577 0.00197 0.07267 -0.02848 -0.02728 32 4YZ -0.00020 -0.00213 0.00733 -0.02141 -0.01832 33 4 H 1S 0.05323 0.07956 -0.31626 -0.09197 0.17404 34 2S 0.01889 -0.21867 -0.00291 0.11504 -0.10989 35 5 C 1S 0.00616 -0.03417 -0.03173 -0.01266 -0.05547 36 2S 0.12926 0.03558 -0.25533 -0.05689 0.18070 37 2PX -0.28133 0.22074 -0.28206 0.07781 0.04381 38 2PY 0.05214 -0.00453 -0.17027 -0.15627 0.20100 39 2PZ -0.11140 0.03051 -0.37529 -0.06264 -0.11231 40 3S 0.07916 0.46210 0.36786 0.53647 -0.25854 41 3PX 0.24774 -0.01939 0.26721 0.01716 0.05753 42 3PY -0.07385 -0.24515 0.10802 0.23223 -0.45512 43 3PZ -0.00531 -0.70415 0.43475 -0.23773 -0.19069 44 4XX -0.00749 0.01963 0.00897 0.02718 0.03745 45 4YY 0.02026 -0.00650 -0.04867 -0.03029 -0.04948 46 4ZZ 0.01954 -0.03004 -0.06212 -0.00617 -0.02548 47 4XY -0.00807 -0.00561 -0.03206 -0.00822 0.00424 48 4XZ -0.02572 -0.00255 0.07267 -0.02849 0.02729 49 4YZ 0.00024 -0.00219 -0.00731 0.02142 -0.01833 50 6 H 1S 0.05491 -0.07819 -0.31625 -0.09189 -0.17409 51 2S 0.01438 0.21897 -0.00297 0.11513 0.10984 52 7 C 1S 0.00879 0.00944 0.02909 0.02171 0.02630 53 2S 0.08605 -0.05653 -0.18624 0.03479 -0.02397 54 2PX -0.03154 0.31424 0.00971 0.32409 0.16989 55 2PY 0.08600 -0.13145 -0.06472 0.14504 -0.05259 56 2PZ 0.07205 -0.07030 -0.13888 0.12583 -0.36230 57 3S -0.15331 -0.30229 0.35865 -0.46938 0.01176 58 3PX 0.07780 -0.28497 -0.07154 -0.30962 -0.15380 59 3PY -0.26270 -0.03939 0.04290 -0.97349 0.04397 60 3PZ -0.23585 -0.54263 -0.00881 -0.40683 0.12407 61 4XX -0.00089 0.00084 0.00583 0.01250 -0.01639 62 4YY 0.00437 -0.01000 -0.03165 -0.02121 0.03422 63 4ZZ 0.01246 0.00574 0.03951 0.02515 0.01698 64 4XY 0.02259 0.02093 -0.02103 0.01568 0.01089 65 4XZ -0.01217 -0.00598 -0.05175 0.02293 -0.04419 66 4YZ -0.00263 0.00998 0.01163 0.02274 0.01009 67 8 H 1S 0.04930 0.01862 -0.06012 -0.04090 0.15379 68 2S -0.08854 -0.05377 0.08308 -0.42050 -0.05210 69 9 C 1S -0.00584 -0.00325 -0.01173 -0.00302 -0.02000 70 2S 0.00869 0.03741 0.07003 -0.06147 0.05903 71 2PX -0.01261 0.09660 -0.13855 0.11857 0.17775 72 2PY 0.27902 -0.02405 0.09686 0.27479 -0.27646 73 2PZ -0.03250 -0.05790 0.14592 -0.15839 -0.13701 74 3S -0.24651 -0.12163 -0.03676 -0.09584 -0.38042 75 3PX 0.02393 -0.28170 0.27192 -0.31630 -0.48869 76 3PY -0.50258 0.33782 -0.07037 -0.64369 0.55974 77 3PZ 0.09812 0.11749 -0.24094 0.47759 0.39472 78 4XX 0.01847 0.01575 0.00732 0.02496 -0.00748 79 4YY -0.05376 -0.00857 0.01426 -0.06543 -0.03103 80 4ZZ 0.01854 -0.00016 -0.01550 0.01610 0.01499 81 4XY -0.01125 0.00916 -0.01495 -0.03493 0.00995 82 4XZ 0.01919 0.01869 -0.00465 0.02931 0.03333 83 4YZ 0.00131 -0.00670 0.01441 0.03397 -0.00648 84 10 C 1S -0.00592 0.00311 -0.01173 -0.00306 0.02000 85 2S 0.00960 -0.03711 0.07004 -0.06115 -0.05906 86 2PX -0.01062 -0.09719 -0.13853 0.11838 -0.17759 87 2PY -0.27826 -0.03066 -0.09696 -0.27427 -0.27656 88 2PZ -0.03378 0.05723 0.14591 -0.15844 0.13694 89 3S -0.24941 0.11567 -0.03676 -0.09707 0.38040 90 3PX 0.01818 0.28252 0.27177 -0.31569 0.48829 91 3PY 0.49525 0.34953 0.07052 0.64275 0.56003 92 3PZ 0.10073 -0.11517 -0.24108 0.47754 -0.39460 93 4XX 0.01882 -0.01535 0.00731 0.02499 0.00748 94 4YY -0.05394 0.00733 0.01427 -0.06544 0.03101 95 4ZZ 0.01853 0.00061 -0.01550 0.01608 -0.01498 96 4XY 0.01105 0.00937 0.01495 0.03491 0.00994 97 4XZ 0.01960 -0.01824 -0.00464 0.02935 -0.03332 98 4YZ -0.00119 -0.00668 -0.01440 -0.03399 -0.00650 99 11 H 1S 0.05007 0.00978 -0.15019 0.03704 0.02386 100 2S 0.05695 -0.08766 -0.01938 0.23096 -0.03210 101 12 H 1S 0.04364 -0.01009 -0.09629 0.10369 0.02487 102 2S -0.00720 0.09268 -0.08769 0.14003 -0.04381 103 13 H 1S 0.05027 -0.00852 -0.15017 0.03694 -0.02391 104 2S 0.05515 0.08899 -0.01946 0.23079 0.03218 105 14 H 1S 0.04342 0.01113 -0.09629 0.10372 -0.02471 106 2S -0.00514 -0.09289 -0.08776 0.14026 0.04388 107 15 C 1S 0.01340 0.00014 -0.00393 -0.00911 0.00000 108 2S -0.13397 -0.00136 0.01472 0.00593 -0.00004 109 2PX -0.31996 -0.00342 0.04692 0.11446 0.00002 110 2PY 0.00339 -0.28188 -0.00003 0.00008 0.00420 111 2PZ 0.27998 0.00289 -0.03438 -0.08438 0.00001 112 3S 0.20443 0.00204 0.07413 0.04503 0.00008 113 3PX 1.23083 0.01328 -0.08573 -0.44242 -0.00019 114 3PY -0.00555 0.46377 0.00006 -0.00017 -0.04126 115 3PZ -0.95309 -0.00997 0.09740 0.31089 0.00001 116 4XX -0.02721 -0.00028 -0.00286 0.01226 0.00000 117 4YY 0.03111 0.00032 0.00299 0.02448 0.00000 118 4ZZ 0.03339 0.00037 -0.00041 -0.05077 -0.00001 119 4XY -0.00006 0.00163 0.00000 -0.00001 0.00911 120 4XZ 0.03156 0.00035 -0.00662 -0.01386 -0.00002 121 4YZ -0.00020 0.02017 0.00000 0.00000 0.00019 122 16 C 1S 0.01732 -0.01916 -0.01706 -0.00678 0.02230 123 2S 0.29043 -0.05615 -0.03842 -0.11542 0.01565 124 2PX -0.15676 0.40815 -0.01957 -0.05588 -0.07503 125 2PY 0.16769 0.32343 -0.18690 0.12281 -0.33182 126 2PZ 0.14019 -0.13067 0.03316 -0.06768 0.14263 127 3S -0.16384 0.37534 -0.12908 0.36379 0.14454 128 3PX 0.45311 -1.04654 0.00354 -0.00373 0.25002 129 3PY -0.46818 -0.06940 0.39700 -0.31361 0.76149 130 3PZ -0.25141 0.10948 0.04095 -0.04635 -0.13344 131 4XX 0.01741 0.03031 -0.01017 0.01019 -0.04522 132 4YY 0.04912 -0.05284 -0.02621 0.00999 0.06452 133 4ZZ -0.02209 0.02917 -0.00097 -0.03992 -0.00359 134 4XY -0.03354 -0.00115 -0.00223 0.00512 0.00139 135 4XZ -0.02810 -0.00475 0.00234 0.01019 -0.00388 136 4YZ 0.02374 -0.01247 -0.00915 -0.05938 0.00983 137 17 C 1S 0.01685 0.01954 -0.01705 -0.00681 -0.02230 138 2S 0.28916 0.06262 -0.03837 -0.11545 -0.01591 139 2PX -0.14793 -0.41138 -0.01958 -0.05576 0.07514 140 2PY -0.17493 0.31965 0.18693 -0.12292 -0.33189 141 2PZ 0.13731 0.13357 0.03312 -0.06769 -0.14276 142 3S -0.15485 -0.37914 -0.12937 0.36464 -0.14405 143 3PX 0.43010 1.05599 0.00367 -0.00426 -0.25028 144 3PY 0.46917 -0.05929 -0.39697 0.31309 0.76163 145 3PZ -0.24875 -0.11463 0.04080 -0.04620 0.13369 146 4XX 0.01808 -0.02996 -0.01017 0.01020 0.04523 147 4YY 0.04792 0.05393 -0.02620 0.00996 -0.06454 148 4ZZ -0.02145 -0.02961 -0.00097 -0.03991 0.00357 149 4XY 0.03355 -0.00045 0.00223 -0.00512 0.00137 150 4XZ -0.02817 0.00413 0.00234 0.01019 0.00388 151 4YZ -0.02343 -0.01301 0.00914 0.05939 0.00984 152 18 H 1S 0.23722 0.00256 -0.02151 -0.21988 -0.00003 153 2S 0.56494 0.00597 -0.08096 -0.10702 -0.00006 154 19 H 1S 0.08092 -0.11184 -0.04663 -0.29989 0.19573 155 2S -0.34672 0.08085 0.19253 -0.04794 0.13938 156 20 H 1S 0.07829 0.11373 -0.04661 -0.29999 -0.19581 157 2S -0.34444 -0.08809 0.19240 -0.04765 -0.13934 158 21 H 1S 0.20370 0.00227 -0.03738 -0.10435 -0.00010 159 2S 0.10917 0.00126 0.00861 -0.05221 -0.00004 160 22 O 1S -0.00069 -0.00090 0.00392 0.00281 0.00559 161 2S 0.14395 0.07680 -0.02415 -0.12871 -0.01189 162 2PX -0.02867 -0.06702 -0.01765 -0.02358 0.08606 163 2PY -0.05462 0.03309 0.03972 -0.12461 -0.05804 164 2PZ 0.11839 0.08485 0.00204 -0.03878 0.05792 165 3S -0.42016 0.11712 0.05892 0.22988 -0.23284 166 3PX 0.02725 0.06928 0.02953 0.00902 -0.13494 167 3PY 0.09479 -0.04810 0.06801 -0.04131 0.00770 168 3PZ -0.04404 -0.16757 -0.01204 0.04081 0.02856 169 4XX 0.04395 0.04176 0.00666 -0.04048 -0.03514 170 4YY 0.01071 0.01314 -0.00892 -0.03629 0.01874 171 4ZZ 0.05684 0.04151 -0.00432 -0.04204 0.00241 172 4XY -0.02313 -0.03616 -0.00070 0.02321 0.00376 173 4XZ -0.02156 -0.05888 -0.01144 0.00164 0.02441 174 4YZ 0.01641 0.02170 0.00410 -0.00720 -0.00300 175 23 O 1S -0.00072 0.00088 0.00392 0.00280 -0.00559 176 2S 0.14569 -0.07365 -0.02412 -0.12864 0.01186 177 2PX -0.03014 0.06640 -0.01764 -0.02359 -0.08600 178 2PY 0.05406 0.03417 -0.03974 0.12462 -0.05794 179 2PZ 0.12024 -0.08232 0.00205 -0.03878 -0.05792 180 3S -0.41787 -0.12606 0.05876 0.22996 0.23269 181 3PX 0.02893 -0.06866 0.02944 0.00914 0.13486 182 3PY -0.09373 -0.05005 -0.06804 0.04137 0.00763 183 3PZ -0.04779 0.16647 -0.01201 0.04072 -0.02847 184 4XX 0.04485 -0.04080 0.00667 -0.04047 0.03511 185 4YY 0.01099 -0.01288 -0.00890 -0.03628 -0.01875 186 4ZZ 0.05776 -0.04028 -0.00431 -0.04201 -0.00242 187 4XY 0.02396 -0.03566 0.00070 -0.02319 0.00375 188 4XZ -0.02282 0.05840 -0.01145 0.00163 -0.02438 189 4YZ -0.01690 0.02136 -0.00409 0.00720 -0.00299 81 82 83 84 85 V V V V V Eigenvalues -- 0.65171 0.68028 0.69175 0.72548 0.73815 1 1 C 1S -0.01398 -0.00844 -0.01428 0.00264 -0.00061 2 2S 0.21848 0.01769 0.19789 -0.20493 -0.02627 3 2PX 0.26822 -0.02129 -0.00008 -0.60108 -0.31991 4 2PY -0.18280 0.00719 -0.29996 -0.00454 -0.13131 5 2PZ 0.06288 -0.03472 -0.04314 0.05550 -0.20326 6 3S -0.74004 -0.24424 -0.42959 0.65717 -0.46553 7 3PX -0.39130 0.13848 -0.38526 1.28350 0.57704 8 3PY 0.61089 0.01793 0.67396 0.02693 0.44521 9 3PZ 0.24695 0.38543 -0.09342 -0.44601 -0.10189 10 4XX 0.00162 0.01038 0.01113 0.01102 -0.01415 11 4YY -0.01558 -0.00528 -0.03444 -0.03787 0.00750 12 4ZZ 0.01440 -0.00480 0.01710 0.00589 -0.01534 13 4XY -0.00390 -0.02115 -0.01550 0.00185 0.02189 14 4XZ 0.03870 0.02207 -0.00298 -0.00528 0.01398 15 4YZ -0.01260 0.02803 -0.00588 0.01375 -0.01520 16 2 H 1S -0.00797 -0.11818 -0.09493 -0.08252 0.11901 17 2S -0.08398 0.02809 -0.18090 0.03296 -0.15507 18 3 C 1S 0.02706 -0.01105 -0.00305 0.00261 0.01283 19 2S -0.03193 -0.07459 0.11106 0.06395 -0.01147 20 2PX 0.20962 0.42529 0.03882 0.10089 0.28282 21 2PY 0.11669 -0.02751 -0.03264 -0.01860 0.22113 22 2PZ 0.17575 0.32693 0.09930 0.03099 0.05322 23 3S 0.27752 0.34013 0.06810 0.21011 0.31269 24 3PX -0.34106 -0.67909 0.04685 -0.30865 -0.49909 25 3PY -0.37542 -0.37681 -0.06227 0.11403 -0.00504 26 3PZ -0.24935 -0.65747 -0.30815 -0.15496 -0.61323 27 4XX -0.00580 0.00643 -0.00542 -0.00329 -0.00991 28 4YY 0.02392 0.00065 0.01212 0.01483 0.02905 29 4ZZ 0.01605 -0.01297 0.00243 0.00506 0.00717 30 4XY 0.00470 0.00628 -0.00836 -0.00299 -0.00715 31 4XZ -0.04811 -0.00095 -0.02597 -0.00397 -0.00671 32 4YZ 0.00862 -0.00429 -0.05505 -0.02039 0.01719 33 4 H 1S 0.12498 -0.04830 -0.07845 0.01075 0.11909 34 2S -0.07859 0.20208 0.22933 0.01093 0.02294 35 5 C 1S -0.02706 0.01104 -0.00311 0.00263 -0.01278 36 2S 0.03191 0.07482 0.11109 0.06390 0.01146 37 2PX -0.20959 -0.42528 0.03965 0.10139 -0.28331 38 2PY 0.11673 -0.02751 0.03279 0.01824 0.22149 39 2PZ -0.17566 -0.32679 0.09981 0.03115 -0.05311 40 3S -0.27796 -0.33984 0.06801 0.21094 -0.31238 41 3PX 0.34097 0.67935 0.04550 -0.30946 0.49919 42 3PY -0.37541 -0.37661 0.06235 -0.11389 -0.00610 43 3PZ 0.24948 0.65676 -0.30949 -0.15621 0.61350 44 4XX 0.00579 -0.00644 -0.00538 -0.00332 0.00985 45 4YY -0.02391 -0.00063 0.01207 0.01487 -0.02899 46 4ZZ -0.01605 0.01299 0.00239 0.00508 -0.00715 47 4XY 0.00471 0.00629 0.00836 0.00300 -0.00716 48 4XZ 0.04812 0.00089 -0.02596 -0.00399 0.00668 49 4YZ 0.00861 -0.00419 0.05504 0.02037 0.01716 50 6 H 1S -0.12496 0.04821 -0.07863 0.01095 -0.11869 51 2S 0.07850 -0.20165 0.22975 0.01106 -0.02349 52 7 C 1S 0.01397 0.00842 -0.01430 0.00263 0.00058 53 2S -0.21852 -0.01733 0.19786 -0.20502 0.02576 54 2PX -0.26836 0.02134 -0.00013 -0.60163 0.31916 55 2PY -0.18289 0.00776 0.29979 0.00466 -0.13194 56 2PZ -0.06303 0.03473 -0.04348 0.05519 0.20387 57 3S 0.74036 0.24326 -0.42992 0.65635 0.46729 58 3PX 0.39134 -0.13914 -0.38482 1.28433 -0.57539 59 3PY 0.61151 0.01645 -0.67347 -0.02751 0.44728 60 3PZ -0.24634 -0.38581 -0.09277 -0.44628 0.10052 61 4XX -0.00163 -0.01035 0.01112 0.01100 0.01416 62 4YY 0.01558 0.00520 -0.03444 -0.03787 -0.00752 63 4ZZ -0.01442 0.00483 0.01710 0.00586 0.01528 64 4XY -0.00392 -0.02112 0.01555 -0.00187 0.02190 65 4XZ -0.03870 -0.02207 -0.00295 -0.00525 -0.01396 66 4YZ -0.01261 0.02805 0.00584 -0.01373 -0.01527 67 8 H 1S 0.00796 0.11799 -0.09505 -0.08239 -0.11917 68 2S 0.08421 -0.02856 -0.18069 0.03269 0.15605 69 9 C 1S 0.03344 -0.01269 -0.00231 -0.02057 0.00224 70 2S -0.36321 0.14245 0.06139 0.07662 -0.02998 71 2PX 0.18187 -0.05330 -0.11947 -0.02770 0.17396 72 2PY 0.43148 -0.38019 -0.03919 0.27240 0.05983 73 2PZ -0.18919 0.00855 -0.21916 0.14532 -0.11617 74 3S 1.35472 -0.49345 0.19932 -0.88296 0.04488 75 3PX -0.73047 0.17911 0.18185 0.18503 -0.57141 76 3PY -1.10588 1.17781 0.02492 -0.60315 -0.56095 77 3PZ 0.70708 -0.22513 0.55629 -0.47841 0.48854 78 4XX -0.00855 0.02158 -0.02304 -0.02158 -0.01869 79 4YY 0.03531 -0.03474 0.01664 -0.01566 0.00761 80 4ZZ -0.01897 0.01542 0.02911 0.00280 0.01238 81 4XY -0.00596 0.00580 -0.08185 0.00066 -0.00113 82 4XZ -0.00446 -0.02044 -0.01862 0.04488 0.02134 83 4YZ 0.00855 0.00057 -0.01216 -0.02206 -0.00461 84 10 C 1S -0.03344 0.01268 -0.00232 -0.02057 -0.00227 85 2S 0.36320 -0.14241 0.06164 0.07653 0.02991 86 2PX -0.18181 0.05320 -0.11965 -0.02733 -0.17436 87 2PY 0.43158 -0.38020 0.03986 -0.27251 0.05962 88 2PZ 0.18941 -0.00908 -0.21921 0.14507 0.11653 89 3S -1.35452 0.49370 0.19823 -0.88274 -0.04591 90 3PX 0.73033 -0.17901 0.18264 0.18390 0.57288 91 3PY -1.10603 1.17794 -0.02706 0.60412 -0.56070 92 3PZ -0.70781 0.22657 0.55574 -0.47752 -0.49020 93 4XX 0.00854 -0.02161 -0.02303 -0.02160 0.01860 94 4YY -0.03528 0.03474 0.01659 -0.01566 -0.00759 95 4ZZ 0.01896 -0.01537 0.02916 0.00281 -0.01240 96 4XY -0.00599 0.00594 0.08186 -0.00067 -0.00122 97 4XZ 0.00445 0.02043 -0.01864 0.04491 -0.02131 98 4YZ 0.00852 0.00060 0.01215 0.02206 -0.00447 99 11 H 1S 0.08922 -0.09918 0.11475 -0.01226 0.17244 100 2S 0.27917 -0.27586 0.11306 -0.12642 0.24048 101 12 H 1S -0.16701 0.09424 -0.26515 -0.14315 -0.00007 102 2S -0.29325 0.23804 0.07165 0.08468 -0.29307 103 13 H 1S -0.08933 0.09940 0.11463 -0.01197 -0.17255 104 2S -0.27927 0.27611 0.11255 -0.12608 -0.24130 105 14 H 1S 0.16704 -0.09466 -0.26495 -0.14308 -0.00021 106 2S 0.29322 -0.23781 0.07207 0.08421 0.29251 107 15 C 1S 0.00000 -0.00001 -0.00620 -0.02055 0.00000 108 2S -0.00001 0.00008 0.09195 -0.00960 0.00004 109 2PX 0.00001 -0.00003 -0.01944 -0.03799 -0.00013 110 2PY 0.01450 0.05912 -0.00003 -0.00004 0.04083 111 2PZ 0.00001 -0.00016 -0.15487 -0.04714 -0.00028 112 3S -0.00001 -0.00004 -0.06168 0.10442 0.00014 113 3PX -0.00016 0.00019 0.30905 -0.03050 0.00077 114 3PY -0.01149 -0.09508 0.00012 0.00017 -0.17821 115 3PZ 0.00002 0.00048 0.41197 0.24331 0.00095 116 4XX 0.00000 0.00001 -0.00409 0.01175 0.00008 117 4YY -0.00002 0.00002 0.02024 0.00826 0.00007 118 4ZZ 0.00001 -0.00003 -0.01102 -0.04667 -0.00011 119 4XY -0.00648 -0.01350 0.00001 0.00000 0.00507 120 4XZ -0.00002 0.00005 0.05218 0.01096 0.00016 121 4YZ 0.00624 -0.00343 0.00001 0.00000 -0.00596 122 16 C 1S -0.00302 -0.01238 -0.01251 -0.01722 0.00354 123 2S -0.14495 0.01105 0.24290 -0.17842 0.30951 124 2PX 0.25117 0.24596 -0.00246 0.08675 -0.33628 125 2PY -0.09196 0.03568 -0.19393 0.05952 0.35318 126 2PZ -0.00413 0.02779 0.30367 0.10762 -0.10820 127 3S 0.82837 0.15672 -0.58352 0.73404 -1.81356 128 3PX -0.69248 -0.66912 0.20406 -0.10569 0.96917 129 3PY 0.46523 -0.11344 0.42044 -0.34422 -1.06013 130 3PZ 0.46857 0.05514 -0.52477 0.00370 -0.36109 131 4XX -0.01585 0.02122 -0.02838 0.00622 0.02787 132 4YY 0.01910 -0.00449 0.00312 -0.01195 -0.05513 133 4ZZ -0.00198 -0.00771 0.03120 -0.02417 0.01510 134 4XY 0.00552 0.00004 -0.01231 0.04187 -0.01495 135 4XZ -0.01720 -0.01091 0.01010 -0.00442 0.00252 136 4YZ 0.00197 -0.00795 -0.01286 -0.01988 0.00162 137 17 C 1S 0.00302 0.01236 -0.01253 -0.01722 -0.00358 138 2S 0.14481 -0.01074 0.24304 -0.17801 -0.30949 139 2PX -0.25102 -0.24593 -0.00229 0.08628 0.33627 140 2PY -0.09189 0.03589 0.19377 -0.05992 0.35312 141 2PZ 0.00411 -0.02730 0.30346 0.10728 0.10847 142 3S -0.82827 -0.15722 -0.58322 0.73215 1.81418 143 3PX 0.69229 0.66941 0.20332 -0.10465 -0.96943 144 3PY 0.46503 -0.11376 -0.42052 0.34508 -1.05956 145 3PZ -0.46838 -0.05601 -0.52409 0.00392 0.36067 146 4XX 0.01584 -0.02126 -0.02831 0.00628 -0.02780 147 4YY -0.01913 0.00451 0.00311 -0.01201 0.05514 148 4ZZ 0.00200 0.00774 0.03119 -0.02417 -0.01517 149 4XY 0.00551 0.00003 0.01232 -0.04185 -0.01512 150 4XZ 0.01720 0.01093 0.01007 -0.00442 -0.00244 151 4YZ 0.00195 -0.00790 0.01288 0.01989 0.00180 152 18 H 1S 0.00003 -0.00022 -0.13399 -0.27286 -0.00062 153 2S -0.00009 -0.00005 -0.03683 0.00074 0.00015 154 19 H 1S 0.03776 -0.14272 -0.09274 -0.15545 -0.00532 155 2S 0.30796 0.04345 0.05791 -0.10459 -0.30431 156 20 H 1S -0.03767 0.14239 -0.09297 -0.15556 0.00434 157 2S -0.30783 -0.04345 0.05818 -0.10449 0.30479 158 21 H 1S -0.00007 0.00014 0.20247 -0.11908 0.00050 159 2S -0.00003 0.00012 0.17279 0.04218 0.00014 160 22 O 1S -0.00306 -0.00532 -0.00253 0.01048 0.00592 161 2S -0.08955 -0.08662 -0.03193 -0.03928 0.05301 162 2PX -0.07763 -0.11966 -0.13629 0.13302 0.06778 163 2PY 0.03025 0.05689 0.09902 -0.07879 -0.01618 164 2PZ -0.01281 -0.13678 -0.09673 0.01337 0.01183 165 3S 0.51410 0.46043 0.39318 -0.21337 -0.50800 166 3PX 0.13520 0.12480 0.21845 -0.22013 -0.19610 167 3PY -0.08218 -0.06042 -0.05714 0.05993 0.10763 168 3PZ -0.06458 0.00457 -0.05061 0.05632 0.12982 169 4XX -0.01617 -0.00966 0.03321 -0.01999 0.01824 170 4YY -0.02508 -0.03835 -0.02547 -0.01241 -0.00104 171 4ZZ -0.01864 -0.02239 -0.01076 0.00362 0.02308 172 4XY -0.00929 -0.00122 -0.00980 0.00298 0.02225 173 4XZ -0.01855 -0.00571 -0.04170 -0.00043 0.02488 174 4YZ 0.02211 0.01685 0.00348 -0.02436 -0.04006 175 23 O 1S 0.00306 0.00531 -0.00254 0.01048 -0.00588 176 2S 0.08955 0.08649 -0.03210 -0.03926 -0.05295 177 2PX 0.07768 0.11946 -0.13651 0.13306 -0.06773 178 2PY 0.03022 0.05683 -0.09909 0.07881 -0.01582 179 2PZ 0.01280 0.13661 -0.09695 0.01330 -0.01202 180 3S -0.51411 -0.45974 0.39405 -0.21371 0.50717 181 3PX -0.13525 -0.12452 0.21872 -0.22030 0.19576 182 3PY -0.08216 -0.06029 0.05728 -0.05999 0.10714 183 3PZ 0.06463 -0.00464 -0.05055 0.05655 -0.12987 184 4XX 0.01616 0.00968 0.03319 -0.01996 -0.01824 185 4YY 0.02508 0.03828 -0.02556 -0.01242 0.00099 186 4ZZ 0.01863 0.02235 -0.01082 0.00363 -0.02295 187 4XY -0.00929 -0.00121 0.00981 -0.00300 0.02223 188 4XZ 0.01858 0.00565 -0.04170 -0.00039 -0.02497 189 4YZ 0.02211 0.01687 -0.00349 0.02441 -0.03994 86 87 88 89 90 V V V V V Eigenvalues -- 0.74702 0.76306 0.80486 0.81298 0.82476 1 1 C 1S 0.01328 0.00258 0.01209 -0.01071 -0.00457 2 2S 0.02085 0.13461 -0.15445 0.27149 -0.12683 3 2PX -0.05489 -0.03450 -0.34006 0.02920 -0.08328 4 2PY -0.28889 -0.10327 0.08670 -0.12314 0.03065 5 2PZ -0.04986 -0.55752 -0.16220 0.18876 -0.06294 6 3S -0.25876 0.13539 0.58117 -0.73555 0.49479 7 3PX 0.14080 -0.12665 1.21205 -0.01548 0.14573 8 3PY 1.04357 -0.00802 -0.02347 0.13550 -0.11060 9 3PZ -0.16008 1.25973 -0.06906 -0.78546 0.23294 10 4XX 0.01101 -0.03176 0.02417 -0.00885 0.00130 11 4YY -0.03202 0.02711 -0.03336 0.01842 -0.01716 12 4ZZ 0.01933 0.03470 0.01521 -0.00202 0.00396 13 4XY 0.00147 0.00036 -0.01275 -0.00432 0.00289 14 4XZ -0.00285 -0.00951 -0.01783 -0.00124 0.00679 15 4YZ -0.00547 -0.04402 0.00465 0.01693 -0.00798 16 2 H 1S -0.03202 0.13879 -0.02177 0.04546 -0.05990 17 2S -0.43291 -0.05447 0.10173 0.00544 0.03211 18 3 C 1S -0.01217 -0.02004 -0.02024 0.01431 0.00356 19 2S 0.02211 0.21881 0.05084 -0.07748 -0.04113 20 2PX 0.22142 0.07145 0.06541 -0.17869 0.09729 21 2PY 0.11365 0.16116 0.17419 -0.23624 -0.00316 22 2PZ 0.05064 -0.20228 0.02537 -0.05892 -0.06337 23 3S 0.27341 -0.95268 0.57549 0.97373 -0.19796 24 3PX -0.17050 -0.23220 -0.28361 0.25679 -0.19319 25 3PY -0.25318 -0.45461 -0.64277 0.65112 -0.08894 26 3PZ -0.39597 0.45453 -0.66242 -0.05444 0.20559 27 4XX 0.02248 0.02454 0.00097 -0.04547 0.00856 28 4YY -0.01609 -0.00382 0.02837 0.01698 -0.00640 29 4ZZ -0.00166 -0.02141 -0.02643 0.02662 -0.00916 30 4XY 0.00063 -0.02101 -0.00255 0.02253 -0.01102 31 4XZ 0.00210 -0.00216 0.01638 -0.00746 -0.01047 32 4YZ -0.05021 0.05550 -0.00009 -0.02730 0.02503 33 4 H 1S -0.15939 -0.03638 -0.01145 0.02811 0.08480 34 2S 0.32065 -0.11133 0.43454 -0.21008 -0.17919 35 5 C 1S -0.01219 -0.02006 0.02024 0.01428 0.00357 36 2S 0.02209 0.21876 -0.05078 -0.07744 -0.04124 37 2PX 0.22073 0.07131 -0.06555 -0.17884 0.09720 38 2PY -0.11323 -0.16097 0.17438 0.23575 0.00310 39 2PZ 0.05041 -0.20224 -0.02548 -0.05869 -0.06335 40 3S 0.27291 -0.95205 -0.57490 0.97538 -0.19724 41 3PX -0.16927 -0.23195 0.28375 0.25749 -0.19295 42 3PY 0.25304 0.45478 -0.64351 -0.64931 0.08906 43 3PZ -0.39430 0.45430 0.66256 -0.05643 0.20549 44 4XX 0.02250 0.02453 -0.00100 -0.04546 0.00854 45 4YY -0.01615 -0.00381 -0.02833 0.01704 -0.00637 46 4ZZ -0.00166 -0.02142 0.02641 0.02659 -0.00916 47 4XY -0.00064 0.02101 -0.00260 -0.02253 0.01102 48 4XZ 0.00210 -0.00215 -0.01637 -0.00746 -0.01046 49 4YZ 0.05025 -0.05548 -0.00007 0.02729 -0.02502 50 6 H 1S -0.15965 -0.03644 0.01126 0.02803 0.08478 51 2S 0.32045 -0.11112 -0.43475 -0.20872 -0.17911 52 7 C 1S 0.01328 0.00259 -0.01210 -0.01069 -0.00457 53 2S 0.02091 0.13465 0.15484 0.27140 -0.12682 54 2PX -0.05422 -0.03447 0.34001 0.02898 -0.08329 55 2PY 0.28857 0.10337 0.08675 0.12314 -0.03063 56 2PZ -0.04928 -0.55736 0.16215 0.18846 -0.06281 57 3S -0.25749 0.13508 -0.58195 -0.73609 0.49478 58 3PX 0.13968 -0.12679 -1.21169 -0.01492 0.14579 59 3PY -1.04240 0.00743 -0.02334 -0.13623 0.11033 60 3PZ -0.16056 1.25969 0.06884 -0.78547 0.23239 61 4XX 0.01104 -0.03174 -0.02419 -0.00880 0.00131 62 4YY -0.03205 0.02708 0.03337 0.01838 -0.01717 63 4ZZ 0.01938 0.03471 -0.01516 -0.00203 0.00397 64 4XY -0.00140 -0.00036 -0.01275 0.00435 -0.00289 65 4XZ -0.00289 -0.00952 0.01784 -0.00125 0.00677 66 4YZ 0.00543 0.04401 0.00464 -0.01693 0.00796 67 8 H 1S -0.03228 0.13865 0.02177 0.04547 -0.05993 68 2S -0.43248 -0.05458 -0.10138 0.00518 0.03205 69 9 C 1S -0.00496 0.02119 -0.00061 0.00547 -0.00247 70 2S 0.06871 0.08106 -0.01299 0.05604 0.04226 71 2PX 0.04981 0.18947 0.01356 0.01755 -0.02761 72 2PY 0.14879 -0.13611 0.22718 0.00295 0.03276 73 2PZ -0.05477 -0.02918 0.38741 -0.06993 -0.03298 74 3S -0.26831 0.14503 0.07828 -0.36016 -0.14443 75 3PX -0.21970 -0.65453 0.23017 0.00965 0.03085 76 3PY -0.46061 0.14933 -1.04920 -0.17376 -0.05956 77 3PZ 0.30529 0.14173 -1.30904 0.19130 -0.01576 78 4XX 0.00627 0.02780 -0.04699 0.02612 0.00367 79 4YY -0.01693 0.00214 0.01877 -0.00965 0.00598 80 4ZZ 0.01477 0.00982 0.02143 -0.00802 -0.00603 81 4XY -0.04707 0.00053 -0.00246 -0.00567 0.01022 82 4XZ 0.01878 -0.00563 0.01296 0.00614 0.01204 83 4YZ 0.02488 0.04255 -0.01036 0.00554 0.01627 84 10 C 1S -0.00497 0.02119 0.00063 0.00547 -0.00247 85 2S 0.06876 0.08104 0.01309 0.05598 0.04232 86 2PX 0.04929 0.18935 -0.01347 0.01745 -0.02784 87 2PY -0.14879 0.13612 0.22731 -0.00309 -0.03285 88 2PZ -0.05468 -0.02911 -0.38729 -0.06971 -0.03313 89 3S -0.26840 0.14543 -0.07893 -0.35947 -0.14442 90 3PX -0.21784 -0.65424 -0.23015 0.01006 0.03155 91 3PY 0.45985 -0.14947 -1.04933 0.17463 0.06002 92 3PZ 0.30464 0.14176 1.30876 0.19085 -0.01548 93 4XX 0.00629 0.02779 0.04701 0.02604 0.00369 94 4YY -0.01692 0.00216 -0.01879 -0.00964 0.00600 95 4ZZ 0.01473 0.00981 -0.02141 -0.00795 -0.00606 96 4XY 0.04707 -0.00053 -0.00241 0.00568 -0.01023 97 4XZ 0.01876 -0.00565 -0.01296 0.00611 0.01204 98 4YZ -0.02491 -0.04256 -0.01032 -0.00552 -0.01627 99 11 H 1S 0.01828 0.08886 0.17681 -0.00384 -0.05374 100 2S 0.26070 0.15266 -0.54929 0.21748 0.07990 101 12 H 1S -0.05750 0.24696 0.19038 0.11690 0.02734 102 2S 0.20289 0.20543 -0.36129 -0.02005 -0.04410 103 13 H 1S 0.01794 0.08877 -0.17650 -0.00358 -0.05388 104 2S 0.26040 0.15257 0.54921 0.21714 0.08028 105 14 H 1S -0.05747 0.24701 -0.19030 0.11720 0.02729 106 2S 0.20364 0.20552 0.36160 -0.02031 -0.04373 107 15 C 1S -0.01016 -0.01310 -0.00003 -0.03635 0.04846 108 2S -0.06025 0.09757 -0.00008 -0.29435 0.17724 109 2PX 0.10435 -0.07444 -0.00021 -0.33773 -0.11303 110 2PY -0.00002 0.00001 0.00345 -0.00008 0.00002 111 2PZ 0.25457 -0.04897 -0.00021 -0.54466 -0.68809 112 3S 0.01671 -0.15483 0.00022 0.67847 -0.44881 113 3PX -0.65838 0.20770 0.00030 0.61253 0.34926 114 3PY -0.00020 -0.00005 -0.07799 0.00020 -0.00002 115 3PZ -0.78303 0.14621 0.00061 1.32703 1.42437 116 4XX -0.05409 -0.01391 -0.00003 -0.05367 -0.04468 117 4YY -0.05373 0.03172 -0.00001 -0.02649 0.01352 118 4ZZ 0.06080 -0.01804 -0.00001 0.01009 0.11129 119 4XY 0.00002 0.00000 -0.01160 0.00001 0.00000 120 4XZ -0.11374 0.00867 -0.00003 -0.06850 -0.07687 121 4YZ -0.00003 -0.00001 0.01396 -0.00001 0.00002 122 16 C 1S 0.00482 -0.00630 0.00772 0.00230 -0.02185 123 2S -0.13171 0.14631 -0.06516 0.03735 0.01862 124 2PX 0.01014 0.16304 0.14955 0.09574 0.02951 125 2PY -0.02917 0.09336 -0.45792 -0.11397 0.01670 126 2PZ -0.02776 0.20269 -0.16789 -0.02394 -0.01229 127 3S 0.12431 0.23431 1.02565 -0.13421 0.06179 128 3PX 0.12592 -0.10684 -0.61655 -0.23517 -0.04089 129 3PY 0.12302 -0.32971 1.70504 0.30739 -0.11522 130 3PZ 0.06431 -0.18939 0.36387 0.14855 -0.05558 131 4XX -0.01204 -0.02360 -0.01202 0.02510 -0.04622 132 4YY -0.02147 0.03109 0.07972 -0.01749 0.01791 133 4ZZ 0.01804 0.00376 -0.02496 0.02679 -0.01485 134 4XY -0.07027 0.03938 0.00316 0.00057 0.00231 135 4XZ -0.02699 -0.02700 0.01688 -0.05693 0.05361 136 4YZ 0.05118 0.01254 -0.01768 0.02232 -0.02981 137 17 C 1S 0.00482 -0.00629 -0.00772 0.00232 -0.02185 138 2S -0.13257 0.14595 0.06516 0.03714 0.01859 139 2PX 0.01096 0.16336 -0.14939 0.09589 0.02957 140 2PY 0.03013 -0.09275 -0.45782 0.11453 -0.01687 141 2PZ -0.02746 0.20262 0.16793 -0.02408 -0.01207 142 3S 0.12888 0.23675 -1.02546 -0.13305 0.06140 143 3PX 0.12373 -0.10808 0.61628 -0.23570 -0.04087 144 3PY -0.12568 0.32772 1.70485 -0.30903 0.11607 145 3PZ 0.06509 -0.18842 -0.36352 0.14876 -0.05639 146 4XX -0.01212 -0.02363 0.01207 0.02509 -0.04621 147 4YY -0.02132 0.03120 -0.07975 -0.01740 0.01787 148 4ZZ 0.01799 0.00373 0.02498 0.02673 -0.01485 149 4XY 0.07023 -0.03939 0.00312 -0.00058 -0.00231 150 4XZ -0.02699 -0.02700 -0.01695 -0.05691 0.05361 151 4YZ -0.05118 -0.01253 -0.01773 -0.02230 0.02980 152 18 H 1S 0.33105 -0.14019 -0.00014 0.00762 0.75992 153 2S -0.03544 0.06853 -0.00039 -1.06742 -1.32136 154 19 H 1S 0.30445 0.03239 -0.15985 0.11652 -0.23318 155 2S -0.30953 -0.22672 0.76514 0.03681 0.12942 156 20 H 1S 0.30445 0.03235 0.15997 0.11626 -0.23312 157 2S -0.30884 -0.22583 -0.76509 0.03750 0.12875 158 21 H 1S -0.42848 -0.10684 -0.00037 -0.53944 -0.10091 159 2S -0.18990 0.23656 0.00056 1.03457 1.09221 160 22 O 1S -0.01076 0.00575 0.00411 0.00800 -0.00381 161 2S -0.03405 -0.02265 -0.03054 -0.18129 0.17805 162 2PX 0.04251 0.07634 0.01823 0.19275 -0.17607 163 2PY 0.16274 -0.08044 0.01315 -0.04370 0.02570 164 2PZ 0.07651 0.00949 0.00085 -0.07559 0.20046 165 3S 0.25803 -0.07786 0.13715 0.00560 -0.14785 166 3PX 0.05350 -0.11357 -0.10062 -0.26578 0.11927 167 3PY -0.19202 0.03859 -0.12391 0.23123 -0.13597 168 3PZ 0.04962 0.02492 0.02618 -0.06418 -0.31852 169 4XX -0.00686 0.00826 -0.01905 -0.04717 0.07339 170 4YY 0.02059 -0.01743 0.02963 -0.06172 0.06077 171 4ZZ -0.04594 -0.01051 -0.01718 -0.05518 0.03672 172 4XY -0.01375 0.00859 -0.03109 -0.02249 0.03527 173 4XZ 0.03088 -0.00702 -0.00348 0.03581 0.00757 174 4YZ 0.03915 -0.01431 0.01026 0.03357 0.02390 175 23 O 1S -0.01077 0.00575 -0.00410 0.00801 -0.00381 176 2S -0.03421 -0.02275 0.03036 -0.18133 0.17807 177 2PX 0.04238 0.07627 -0.01786 0.19272 -0.17606 178 2PY -0.16282 0.08043 0.01318 0.04369 -0.02570 179 2PZ 0.07645 0.00948 -0.00089 -0.07565 0.20046 180 3S 0.25920 -0.07712 -0.13727 0.00578 -0.14798 181 3PX 0.05394 -0.11333 0.10015 -0.26591 0.11924 182 3PY 0.19228 -0.03841 -0.12413 -0.23112 0.13587 183 3PZ 0.04938 0.02481 -0.02620 -0.06409 -0.31860 184 4XX -0.00690 0.00823 0.01899 -0.04717 0.07341 185 4YY 0.02060 -0.01742 -0.02969 -0.06167 0.06076 186 4ZZ -0.04600 -0.01055 0.01713 -0.05522 0.03672 187 4XY 0.01380 -0.00855 -0.03107 0.02251 -0.03529 188 4XZ 0.03081 -0.00704 0.00350 0.03581 0.00758 189 4YZ -0.03924 0.01427 0.01024 -0.03359 -0.02392 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84785 0.84911 0.85917 0.86661 1 1 C 1S -0.01295 0.01214 -0.00760 0.00052 0.02483 2 2S 0.06629 -0.00465 -0.06924 0.09043 -0.23058 3 2PX 0.13245 0.14681 -0.24906 0.02705 0.02271 4 2PY -0.00027 0.16833 0.24261 -0.04624 -0.23537 5 2PZ -0.00506 -0.02469 0.16193 0.01889 -0.12384 6 3S -0.32063 -0.22055 1.44319 -0.06100 0.78236 7 3PX -0.48943 -0.33295 1.39508 0.19599 -0.30387 8 3PY -0.28840 -0.26760 -1.22664 0.00109 0.25883 9 3PZ 0.74791 0.39345 -0.48367 -0.33061 0.35991 10 4XX -0.03973 0.01105 -0.01066 0.01119 -0.05055 11 4YY 0.04019 0.01005 -0.00018 -0.00274 0.08246 12 4ZZ -0.01086 -0.00455 0.03239 0.00409 -0.03978 13 4XY 0.00201 -0.00980 0.03191 0.01354 -0.00922 14 4XZ 0.03135 0.00031 -0.00021 -0.00561 0.00511 15 4YZ -0.00529 -0.00713 0.00121 -0.00979 -0.04975 16 2 H 1S 0.00292 -0.01560 -0.15620 0.01230 0.28002 17 2S 0.03431 0.17900 0.62897 0.04660 -0.68938 18 3 C 1S -0.01249 -0.01458 0.01492 0.00241 0.02009 19 2S 0.25389 0.11416 0.04260 0.05244 -0.19900 20 2PX 0.03028 -0.03067 0.33316 0.01747 0.18897 21 2PY -0.35215 0.15475 -0.43318 -0.10280 -0.09685 22 2PZ 0.04044 0.09072 -0.27498 -0.19385 -0.45535 23 3S -1.50802 -0.56340 -1.45545 0.40879 -0.16824 24 3PX -0.19915 0.12443 -1.39278 -0.03465 -0.57368 25 3PY 0.79534 -0.34515 1.94730 0.34575 0.59509 26 3PZ 0.26993 -0.13550 1.49174 0.25177 1.43826 27 4XX 0.01684 0.01177 0.01009 -0.03522 -0.01870 28 4YY -0.04397 0.00466 -0.06326 0.01880 -0.03643 29 4ZZ 0.02807 -0.01559 0.01926 0.01818 0.00624 30 4XY 0.00168 -0.00059 0.00846 0.02047 -0.01833 31 4XZ -0.02264 0.01513 -0.00472 0.01952 -0.03008 32 4YZ 0.00642 -0.00046 -0.00573 0.00669 0.04851 33 4 H 1S -0.00720 -0.08717 0.17897 0.01274 0.32299 34 2S -0.22449 0.34297 -1.42020 -0.26936 -1.28254 35 5 C 1S 0.01252 -0.01433 -0.01516 0.00246 -0.02009 36 2S -0.25387 0.11464 -0.04060 0.05250 0.19908 37 2PX -0.03013 -0.02530 -0.33340 0.01837 -0.18897 38 2PY -0.35192 -0.14843 -0.43566 0.10379 -0.09686 39 2PZ -0.04066 0.08620 0.27609 -0.19511 0.45514 40 3S 1.50809 -0.58548 1.44632 0.40446 0.16912 41 3PX 0.19878 0.10183 1.39400 -0.03822 0.57355 42 3PY 0.79495 0.31574 1.95266 -0.35030 0.59502 43 3PZ -0.26918 -0.11106 -1.49287 0.25742 -1.43825 44 4XX -0.01688 0.01192 -0.00995 -0.03520 0.01869 45 4YY 0.04399 0.00374 0.06338 0.01863 0.03643 46 4ZZ -0.02804 -0.01536 -0.01950 0.01821 -0.00621 47 4XY 0.00168 0.00045 0.00839 -0.02048 -0.01838 48 4XZ 0.02264 0.01514 0.00505 0.01947 0.03006 49 4YZ 0.00640 0.00059 -0.00572 -0.00674 0.04856 50 6 H 1S 0.00737 -0.08445 -0.18056 0.01352 -0.32307 51 2S 0.22386 0.32063 1.42528 -0.27403 1.28247 52 7 C 1S 0.01292 0.01202 0.00780 0.00053 -0.02483 53 2S -0.06626 -0.00572 0.06922 0.09024 0.23065 54 2PX -0.13269 0.14257 0.25149 0.02666 -0.02277 55 2PY -0.00025 -0.17260 0.23976 0.04577 -0.23506 56 2PZ 0.00499 -0.02222 -0.16232 0.01884 0.12381 57 3S 0.32132 -0.19592 -1.44658 -0.05721 -0.78235 58 3PX 0.48960 -0.30920 -1.39960 0.19785 0.30438 59 3PY -0.28774 0.28822 -1.22191 0.00209 0.25803 60 3PZ -0.74809 0.38539 0.48972 -0.33024 -0.36066 61 4XX 0.03972 0.01098 0.01085 0.01113 0.05055 62 4YY -0.04020 0.00992 0.00034 -0.00267 -0.08246 63 4ZZ 0.01088 -0.00395 -0.03244 0.00415 0.03978 64 4XY 0.00200 0.00926 0.03203 -0.01360 -0.00919 65 4XZ -0.03137 0.00023 0.00021 -0.00562 -0.00510 66 4YZ -0.00531 0.00711 0.00134 0.00989 -0.04976 67 8 H 1S -0.00294 -0.01833 0.15591 0.01215 -0.27995 68 2S -0.03413 0.19015 -0.62559 0.04775 0.68884 69 9 C 1S 0.00709 -0.00197 -0.00894 0.01128 -0.00077 70 2S -0.15854 -0.23763 0.10851 0.18856 -0.05334 71 2PX 0.38877 0.16927 -0.00154 0.38998 -0.18605 72 2PY -0.22256 -0.09971 0.17939 0.04275 -0.14418 73 2PZ 0.24017 0.31075 0.15582 0.28194 -0.18836 74 3S 0.14376 0.89161 -0.86667 -0.76358 0.07283 75 3PX -1.39282 -0.18591 0.25361 -0.62046 0.42759 76 3PY 1.09149 0.44521 -0.92660 -0.32986 0.51421 77 3PZ -0.41606 -0.44844 -1.15382 -0.36633 0.85212 78 4XX 0.01278 -0.06190 0.03238 -0.02698 0.00383 79 4YY -0.02645 -0.00740 0.02126 0.00231 -0.01361 80 4ZZ -0.00694 0.04017 -0.06698 0.05603 0.00075 81 4XY -0.00449 -0.04204 0.00404 -0.07054 0.01463 82 4XZ 0.00591 -0.02836 0.04318 0.02890 -0.00046 83 4YZ -0.00803 -0.08301 0.00539 -0.03916 -0.00628 84 10 C 1S -0.00708 -0.00212 0.00894 0.01126 0.00079 85 2S 0.15893 -0.23548 -0.11208 0.18873 0.05357 86 2PX -0.38897 0.16901 0.00502 0.38993 0.18647 87 2PY -0.22262 0.09634 0.18096 -0.04286 -0.14435 88 2PZ -0.24054 0.31319 -0.15019 0.28186 0.18849 89 3S -0.14497 0.87665 0.87976 -0.76538 -0.07409 90 3PX 1.39306 -0.18051 -0.25751 -0.61986 -0.42849 91 3PY 1.09182 -0.42861 -0.93356 0.33040 0.51526 92 3PZ 0.41667 -0.46789 1.14546 -0.36696 -0.85210 93 4XX -0.01274 -0.06140 -0.03344 -0.02693 -0.00382 94 4YY 0.02649 -0.00704 -0.02138 0.00231 0.01358 95 4ZZ 0.00692 0.03914 0.06774 0.05594 -0.00069 96 4XY -0.00453 0.04199 0.00487 0.07053 0.01468 97 4XZ -0.00588 -0.02762 -0.04356 0.02901 0.00053 98 4YZ -0.00811 0.08286 0.00683 0.03912 -0.00628 99 11 H 1S 0.09492 0.28733 -0.15331 0.37545 0.01501 100 2S -0.65332 -0.85535 -0.08028 -0.43291 0.42653 101 12 H 1S -0.05956 -0.34700 -0.12744 -0.17070 -0.06941 102 2S -0.48241 0.33745 -0.10442 0.85425 0.56230 103 13 H 1S -0.09518 0.28470 0.15879 0.37527 -0.01467 104 2S 0.65427 -0.85633 0.06541 -0.43258 -0.42665 105 14 H 1S 0.05983 -0.34882 0.12144 -0.17089 0.06952 106 2S 0.48219 0.33573 0.11149 0.85453 -0.56153 107 15 C 1S 0.00001 -0.02377 -0.00015 0.02836 0.00002 108 2S -0.00022 0.31577 0.00230 -0.59559 -0.00062 109 2PX 0.00020 -0.19380 -0.00135 0.21630 0.00023 110 2PY 0.00084 0.00001 -0.00219 0.00000 0.00929 111 2PZ 0.00033 -0.20045 -0.00157 -0.11530 -0.00004 112 3S 0.00047 -0.61454 -0.00456 1.22839 0.00128 113 3PX -0.00040 0.53155 0.00374 -0.50201 -0.00056 114 3PY 0.00690 0.00079 -0.09538 0.00010 -0.00530 115 3PZ -0.00054 0.29482 0.00249 0.49013 0.00034 116 4XX 0.00006 -0.06494 -0.00044 0.07535 0.00007 117 4YY -0.00004 0.06262 0.00042 -0.11135 -0.00011 118 4ZZ -0.00004 0.01437 0.00012 -0.00163 -0.00001 119 4XY 0.00329 -0.00009 0.01037 0.00000 -0.00180 120 4XZ 0.00008 -0.04611 -0.00032 0.02654 0.00003 121 4YZ 0.00987 -0.00006 0.00672 0.00000 -0.00534 122 16 C 1S -0.01142 0.01822 0.01137 -0.00757 -0.00193 123 2S 0.20724 -0.10893 -0.01891 -0.17766 -0.03736 124 2PX -0.03404 -0.28098 0.01401 0.14955 0.06463 125 2PY -0.07590 0.17857 0.09937 -0.06923 -0.29339 126 2PZ -0.43123 0.18352 0.21111 -0.07231 -0.13766 127 3S 0.14296 0.27621 -0.02719 0.21521 0.57169 128 3PX -0.25742 0.43771 0.07244 -0.38637 -0.27808 129 3PY 0.86520 -0.36816 -0.06808 0.12988 0.85365 130 3PZ 1.63517 -0.44295 -0.72372 0.26197 0.42915 131 4XX 0.00631 -0.00574 -0.03310 0.03827 0.01772 132 4YY 0.02541 0.00693 -0.00855 -0.02733 0.03875 133 4ZZ 0.02273 -0.01072 0.03366 -0.01438 -0.03354 134 4XY 0.00162 -0.00515 -0.01224 -0.00287 0.01094 135 4XZ -0.01040 -0.01892 -0.00470 0.00254 0.01683 136 4YZ -0.00336 0.01481 0.00916 0.03374 -0.01815 137 17 C 1S 0.01139 0.01842 -0.01109 -0.00756 0.00191 138 2S -0.20693 -0.10951 0.01687 -0.17787 0.03704 139 2PX 0.03448 -0.28063 -0.01830 0.14970 -0.06422 140 2PY -0.07554 -0.18032 0.09660 0.06959 -0.29329 141 2PZ 0.43103 0.18765 -0.20839 -0.07227 0.13760 142 3S -0.14388 0.27564 0.03201 0.21665 -0.57112 143 3PX 0.25665 0.43916 -0.06607 -0.38692 0.27733 144 3PY 0.86438 0.37044 -0.06225 -0.13156 0.85350 145 3PZ -1.63452 -0.45741 0.71717 0.26176 -0.42872 146 4XX -0.00626 -0.00629 0.03309 0.03824 -0.01768 147 4YY -0.02543 0.00676 0.00863 -0.02726 -0.03880 148 4ZZ -0.02270 -0.01020 -0.03390 -0.01438 0.03353 149 4XY 0.00159 0.00535 -0.01217 0.00287 0.01093 150 4XZ 0.01043 -0.01898 0.00447 0.00255 -0.01683 151 4YZ -0.00332 -0.01496 0.00888 -0.03372 -0.01822 152 18 H 1S -0.00022 -0.00072 0.00012 0.18039 0.00011 153 2S 0.00042 -0.02802 -0.00047 -0.75881 -0.00063 154 19 H 1S -0.01659 0.09609 0.22902 0.00600 -0.23060 155 2S 1.13757 -0.48028 -0.52559 0.13756 0.63615 156 20 H 1S 0.01641 0.09986 -0.22760 0.00602 0.23062 157 2S -1.13648 -0.49066 0.51833 0.13783 -0.63603 158 21 H 1S 0.00046 -0.40821 -0.00278 0.47463 0.00047 159 2S -0.00097 0.91962 0.00664 -0.79292 -0.00091 160 22 O 1S -0.00563 -0.00138 0.00253 0.00112 0.00061 161 2S -0.05959 -0.08297 -0.03986 0.04963 -0.06782 162 2PX 0.03267 0.06063 0.02054 -0.04888 -0.04438 163 2PY -0.00375 -0.03287 -0.04199 0.02087 -0.01546 164 2PZ 0.10959 0.02596 0.01503 0.00300 -0.06110 165 3S 0.44818 0.32614 -0.10446 -0.32880 0.21252 166 3PX 0.13639 -0.03277 -0.14009 -0.02734 0.06193 167 3PY -0.10133 -0.06277 0.04444 0.04776 -0.03195 168 3PZ -0.04453 -0.06658 -0.00069 -0.00453 0.05703 169 4XX -0.01360 0.00690 -0.03782 -0.04698 -0.01167 170 4YY -0.01386 -0.03590 -0.01557 0.05664 0.00093 171 4ZZ -0.01915 -0.04027 0.01247 0.02849 -0.03895 172 4XY -0.01597 0.01901 0.01343 -0.03681 -0.01764 173 4XZ -0.00867 -0.01940 -0.00056 0.02887 0.01100 174 4YZ -0.00543 0.02722 -0.01159 -0.00736 0.01495 175 23 O 1S 0.00563 -0.00132 -0.00255 0.00112 -0.00061 176 2S 0.05971 -0.08347 0.03887 0.04946 0.06789 177 2PX -0.03273 0.06095 -0.01969 -0.04891 0.04430 178 2PY -0.00375 0.03354 -0.04165 -0.02080 -0.01548 179 2PZ -0.10977 0.02606 -0.01446 0.00298 0.06105 180 3S -0.44873 0.32360 0.10885 -0.32846 -0.21312 181 3PX -0.13635 -0.03530 0.13949 -0.02749 -0.06197 182 3PY -0.10157 0.06189 0.04563 -0.04769 -0.03202 183 3PZ 0.04485 -0.06654 -0.00046 -0.00451 -0.05695 184 4XX 0.01358 0.00631 0.03792 -0.04706 0.01158 185 4YY 0.01388 -0.03612 0.01517 0.05664 -0.00084 186 4ZZ 0.01924 -0.04002 -0.01297 0.02844 0.03899 187 4XY -0.01595 -0.01925 0.01315 0.03681 -0.01757 188 4XZ 0.00867 -0.01940 0.00026 0.02888 -0.01094 189 4YZ -0.00537 -0.02703 -0.01197 0.00735 0.01498 96 97 98 99 100 V V V V V Eigenvalues -- 0.88235 0.88805 0.89108 0.89727 0.90402 1 1 C 1S 0.00054 -0.01294 0.01884 0.01044 0.01559 2 2S -0.13878 -0.06855 -0.36468 -0.13222 -0.01562 3 2PX -0.02547 -0.20307 0.00439 0.01491 -0.00081 4 2PY -0.21476 -0.08388 -0.56246 -0.10848 -0.24413 5 2PZ 0.08216 0.18594 0.22058 -0.06037 -0.01850 6 3S -0.18015 -0.84712 0.34121 0.35967 -0.09734 7 3PX 0.09514 0.71878 0.49882 -0.46686 -0.15747 8 3PY 0.76105 0.45385 1.66291 0.42349 0.79081 9 3PZ -0.45259 -1.62423 -1.11169 0.85028 0.22317 10 4XX -0.01880 -0.01330 -0.02546 0.01855 -0.00321 11 4YY 0.00701 -0.00991 0.06496 0.00388 0.03556 12 4ZZ -0.03107 -0.01737 -0.07995 -0.03205 -0.03981 13 4XY -0.02631 -0.00759 -0.02751 -0.00942 -0.00295 14 4XZ 0.02741 0.03117 0.00590 -0.02190 -0.03281 15 4YZ 0.01739 0.05803 0.04541 -0.03351 0.01632 16 2 H 1S 0.12029 -0.00821 0.34308 0.05383 0.27974 17 2S -0.57802 -0.18548 -1.46302 -0.38816 -0.70929 18 3 C 1S -0.02135 -0.00682 0.00464 0.00556 -0.00762 19 2S 0.01138 0.10169 -0.14377 -0.02021 0.32316 20 2PX -0.21917 -0.07779 -0.06382 -0.00416 -0.19855 21 2PY 0.12672 -0.24824 -0.09348 0.08415 0.20402 22 2PZ 0.26840 0.38525 0.18941 -0.05520 0.36300 23 3S 0.25094 0.06384 1.07508 -0.75778 -0.90378 24 3PX 0.39110 0.32374 0.35915 0.05418 0.50381 25 3PY -0.19459 1.47975 0.48986 -0.66408 -0.63553 26 3PZ -0.87599 -2.04282 -1.23711 0.09844 -0.87973 27 4XX 0.02891 0.02091 -0.01248 -0.00049 0.02032 28 4YY -0.01097 -0.02735 -0.01765 -0.03669 0.00912 29 4ZZ -0.02051 0.03473 0.04453 0.02697 0.02661 30 4XY 0.03167 0.00493 0.00557 -0.06955 0.01812 31 4XZ -0.00046 -0.02676 -0.00988 -0.03470 0.04269 32 4YZ -0.07046 -0.02102 0.00333 0.04750 -0.04583 33 4 H 1S -0.26145 -0.04395 -0.03361 0.31334 -0.18716 34 2S 0.83015 0.58312 0.28970 -0.08126 1.15459 35 5 C 1S -0.02134 0.00681 -0.00469 0.00556 -0.00761 36 2S 0.01098 -0.10187 0.14375 -0.02023 0.32315 37 2PX -0.21922 0.07789 0.06344 -0.00404 -0.19848 38 2PY -0.12672 -0.24793 -0.09352 -0.08501 -0.20408 39 2PZ 0.26871 -0.38524 -0.18873 -0.05623 0.36283 40 3S 0.25383 -0.06205 -1.07326 -0.75962 -0.90399 41 3PX 0.39174 -0.32446 -0.35876 0.05329 0.50351 42 3PY 0.19421 1.47793 0.48858 0.66908 0.63608 43 3PZ -0.87856 2.04306 1.23540 0.10509 -0.87873 44 4XX 0.02890 -0.02088 0.01255 -0.00055 0.02031 45 4YY -0.01103 0.02741 0.01771 -0.03654 0.00910 46 4ZZ -0.02041 -0.03484 -0.04465 0.02679 0.02663 47 4XY -0.03166 0.00477 0.00537 0.06959 -0.01812 48 4XZ -0.00051 0.02679 0.00996 -0.03460 0.04267 49 4YZ 0.07045 -0.02092 0.00357 -0.04755 0.04583 50 6 H 1S -0.26144 0.04326 0.03241 0.31334 -0.18710 51 2S 0.83069 -0.58327 -0.28796 -0.08257 1.15419 52 7 C 1S 0.00059 0.01291 -0.01887 0.01042 0.01559 53 2S -0.13969 0.06866 0.36472 -0.13124 -0.01537 54 2PX -0.02558 0.20291 -0.00444 0.01551 -0.00081 55 2PY 0.21607 -0.08391 -0.56248 0.10729 0.24407 56 2PZ 0.08257 -0.18596 -0.22041 -0.06119 -0.01850 57 3S -0.17941 0.84695 -0.34241 0.35988 -0.09755 58 3PX 0.09624 -0.71770 -0.49776 -0.47058 -0.15771 59 3PY -0.76507 0.45419 1.66279 -0.41967 -0.79065 60 3PZ -0.45496 1.62280 1.10959 0.85636 0.22379 61 4XX -0.01888 0.01322 0.02539 0.01862 -0.00321 62 4YY 0.00717 0.00989 -0.06497 0.00377 0.03558 63 4ZZ -0.03125 0.01747 0.07998 -0.03186 -0.03979 64 4XY 0.02635 -0.00759 -0.02747 0.00935 0.00295 65 4XZ 0.02743 -0.03111 -0.00580 -0.02198 -0.03283 66 4YZ -0.01747 0.05794 0.04527 0.03371 -0.01629 67 8 H 1S 0.12109 0.00813 -0.34309 0.05328 0.27968 68 2S -0.58152 0.18600 1.46327 -0.38497 -0.70908 69 9 C 1S 0.00607 0.00294 -0.00256 -0.02600 -0.00468 70 2S -0.41286 -0.17288 -0.01516 -0.02931 0.19146 71 2PX -0.10002 -0.44450 0.05071 -0.05796 0.11021 72 2PY -0.10046 0.11296 0.06999 0.01996 0.00387 73 2PZ 0.13686 -0.23762 0.33665 -0.04356 0.11702 74 3S 0.72040 0.21403 0.28295 0.75927 0.05623 75 3PX 0.09218 1.51590 0.07623 -0.08133 -0.37008 76 3PY 0.05507 -0.90369 -0.73498 0.30236 0.07341 77 3PZ -0.25113 0.42195 -1.16575 0.19405 -0.21887 78 4XX 0.01072 0.03554 -0.01352 -0.03487 -0.01978 79 4YY -0.07124 -0.00141 0.00102 0.03684 0.03714 80 4ZZ -0.00702 -0.05815 0.01586 -0.01902 0.02122 81 4XY 0.07021 0.02943 0.02402 0.00859 0.00991 82 4XZ 0.00614 0.02391 -0.02672 -0.03470 -0.04783 83 4YZ -0.00877 -0.00303 -0.03645 0.05577 0.01280 84 10 C 1S 0.00606 -0.00288 0.00262 -0.02599 -0.00469 85 2S -0.41294 0.17273 0.01418 -0.02889 0.19161 86 2PX -0.10023 0.44436 -0.05112 -0.05726 0.11038 87 2PY 0.10030 0.11303 0.07038 -0.01942 -0.00384 88 2PZ 0.13728 0.23739 -0.33646 -0.04416 0.11699 89 3S 0.72135 -0.21516 -0.28265 0.75827 0.05604 90 3PX 0.09288 -1.51525 -0.07517 -0.08459 -0.37087 91 3PY -0.05332 -0.90311 -0.73510 -0.30699 -0.07387 92 3PZ -0.25245 -0.42195 1.16476 0.19720 -0.21848 93 4XX 0.01075 -0.03543 0.01367 -0.03491 -0.01980 94 4YY -0.07125 0.00129 -0.00123 0.03685 0.03714 95 4ZZ -0.00704 0.05815 -0.01593 -0.01893 0.02124 96 4XY -0.07027 0.02940 0.02381 -0.00848 -0.00989 97 4XZ 0.00607 -0.02380 0.02681 -0.03470 -0.04784 98 4YZ 0.00882 -0.00296 -0.03635 -0.05584 -0.01280 99 11 H 1S 0.03014 -0.17676 0.02087 -0.32017 -0.10582 100 2S -0.29213 0.72309 -0.69459 0.23326 -0.16312 101 12 H 1S 0.29711 -0.27443 0.11391 -0.21191 -0.13015 102 2S -0.46943 1.08706 -0.31879 -0.02374 0.39499 103 13 H 1S 0.03001 0.17730 -0.02041 -0.31991 -0.10578 104 2S -0.29259 -0.72320 0.69383 0.23391 -0.16313 105 14 H 1S 0.29707 0.27521 -0.11257 -0.21167 -0.13009 106 2S -0.46921 -1.08784 0.31715 -0.02487 0.39459 107 15 C 1S 0.01465 0.00001 0.00001 -0.00426 0.01174 108 2S -0.12327 0.00063 0.00077 -0.79105 -0.10152 109 2PX 0.01083 -0.00019 -0.00029 0.27498 0.06510 110 2PY -0.00001 -0.00341 0.00623 -0.00002 -0.00001 111 2PZ -0.20279 0.00014 0.00002 -0.15254 -0.02840 112 3S 0.15634 -0.00165 -0.00216 2.08173 0.36035 113 3PX -0.20713 0.00006 0.00004 -0.22260 0.15451 114 3PY 0.00011 -0.00905 -0.06146 -0.00010 0.00000 115 3PZ 0.74364 -0.00004 0.00045 0.09551 -0.05977 116 4XX 0.05572 0.00002 0.00007 -0.02246 -0.01688 117 4YY -0.05538 0.00001 0.00000 -0.03570 0.01919 118 4ZZ -0.00943 0.00000 -0.00001 0.00221 0.02532 119 4XY 0.00001 -0.01256 0.00058 -0.00002 -0.00001 120 4XZ -0.00007 0.00001 0.00001 -0.01689 0.01488 121 4YZ 0.00001 0.00487 -0.00419 0.00001 0.00001 122 16 C 1S -0.00493 0.00325 0.00749 0.00913 -0.00623 123 2S -0.39754 0.14939 0.03096 -0.21409 0.36064 124 2PX 0.15098 -0.05257 -0.00006 -0.14332 0.00924 125 2PY 0.14577 -0.11976 0.09803 0.13283 -0.16699 126 2PZ 0.22993 -0.23757 0.21022 0.18815 -0.25266 127 3S 0.96437 -0.20267 -0.52320 0.49844 -0.83173 128 3PX -0.19186 -0.11973 0.26698 0.34813 -0.10255 129 3PY -0.39750 0.54102 -0.67957 -0.25411 0.45295 130 3PZ -0.42847 0.83637 -0.78701 -0.44478 0.59016 131 4XX -0.03886 0.01946 -0.02128 -0.02172 0.02829 132 4YY -0.01888 0.02141 -0.02186 -0.01305 0.01992 133 4ZZ -0.00334 0.00286 0.02031 0.01895 0.00554 134 4XY -0.02724 0.00252 -0.00116 -0.04096 0.04940 135 4XZ 0.00389 -0.00814 -0.00971 -0.05605 0.00379 136 4YZ 0.05364 -0.00736 0.01588 0.01933 -0.05181 137 17 C 1S -0.00491 -0.00327 -0.00752 0.00910 -0.00624 138 2S -0.39748 -0.14908 -0.03120 -0.21445 0.36045 139 2PX 0.15099 0.05294 0.00065 -0.14324 0.00925 140 2PY -0.14585 -0.11953 0.09799 -0.13289 0.16697 141 2PZ 0.23031 0.23744 -0.21024 0.18803 -0.25258 142 3S 0.96354 0.20198 0.52404 0.50008 -0.83153 143 3PX -0.19157 0.11902 -0.26799 0.34785 -0.10236 144 3PY 0.39841 0.54063 -0.67921 0.25383 -0.45264 145 3PZ -0.42990 -0.83587 0.78711 -0.44415 0.58963 146 4XX -0.03888 -0.01942 0.02123 -0.02170 0.02829 147 4YY -0.01889 -0.02140 0.02188 -0.01305 0.01991 148 4ZZ -0.00332 -0.00290 -0.02036 0.01889 0.00551 149 4XY 0.02724 0.00247 -0.00119 0.04096 -0.04941 150 4XZ 0.00387 0.00825 0.00984 -0.05602 0.00381 151 4YZ -0.05367 -0.00733 0.01583 -0.01930 0.05182 152 18 H 1S 0.02150 -0.00020 -0.00024 0.23790 0.18557 153 2S -0.53493 0.00060 0.00047 -0.80035 -0.16511 154 19 H 1S 0.14537 -0.06557 0.15907 0.16389 -0.22141 155 2S -0.76064 0.78421 -0.69970 -0.68070 0.92328 156 20 H 1S 0.14563 0.06527 -0.15916 0.16357 -0.22150 157 2S -0.76172 -0.78318 0.69956 -0.68044 0.92288 158 21 H 1S 0.20786 -0.00009 -0.00004 0.16724 0.05270 159 2S -0.04656 0.00045 0.00068 -0.66432 -0.06447 160 22 O 1S -0.00652 -0.00313 0.00205 -0.00257 0.00884 161 2S 0.06954 0.01723 -0.01080 -0.22851 -0.02638 162 2PX -0.09049 0.06258 -0.00438 -0.03032 0.07726 163 2PY 0.07733 0.04311 -0.00088 -0.20593 -0.15550 164 2PZ -0.05077 0.08832 -0.01974 -0.09987 0.08497 165 3S -0.08977 0.10405 -0.19089 0.28766 -0.15866 166 3PX 0.06696 -0.00276 -0.08768 0.16534 -0.13368 167 3PY -0.21503 -0.11073 0.05369 0.26972 0.34778 168 3PZ 0.04562 -0.05066 0.02651 0.06646 -0.12712 169 4XX -0.00998 0.00658 -0.01078 -0.07686 -0.00316 170 4YY 0.06136 0.00893 -0.01534 -0.06127 -0.03354 171 4ZZ 0.00619 0.00337 0.01270 -0.09613 0.00732 172 4XY -0.01320 -0.01405 0.02012 -0.03747 0.00436 173 4XZ 0.02070 0.00263 0.01089 0.01820 -0.00751 174 4YZ -0.00503 -0.00706 -0.00355 0.03303 -0.01016 175 23 O 1S -0.00652 0.00313 -0.00205 -0.00257 0.00885 176 2S 0.06945 -0.01674 0.01143 -0.22849 -0.02638 177 2PX -0.09052 -0.06256 0.00430 -0.03050 0.07724 178 2PY -0.07732 0.04267 -0.00147 0.20598 0.15557 179 2PZ -0.05082 -0.08814 0.01990 -0.10002 0.08493 180 3S -0.08990 -0.10464 0.19014 0.28794 -0.15885 181 3PX 0.06678 0.00257 0.08746 0.16575 -0.13372 182 3PY 0.21497 -0.11013 0.05471 -0.26981 -0.34795 183 3PZ 0.04566 0.05059 -0.02661 0.06652 -0.12711 184 4XX -0.01001 -0.00642 0.01094 -0.07684 -0.00315 185 4YY 0.06132 -0.00879 0.01558 -0.06123 -0.03352 186 4ZZ 0.00617 -0.00318 -0.01248 -0.09616 0.00731 187 4XY 0.01316 -0.01411 0.02005 0.03749 -0.00436 188 4XZ 0.02073 -0.00267 -0.01089 0.01816 -0.00750 189 4YZ 0.00503 -0.00701 -0.00346 -0.03306 0.01016 101 102 103 104 105 V V V V V Eigenvalues -- 0.91949 0.95058 0.96227 0.97338 0.98558 1 1 C 1S -0.00459 -0.00593 -0.00522 0.00836 0.01181 2 2S 0.31165 -0.30298 -0.01775 -0.16840 0.14178 3 2PX -0.04559 -0.04956 -0.03406 -0.02385 0.00378 4 2PY 0.38782 -0.27597 0.01876 -0.18982 0.04388 5 2PZ -0.07835 -0.00684 -0.04934 -0.27816 -0.21127 6 3S -0.66561 0.84195 0.48375 1.70657 -0.72442 7 3PX 0.17084 0.21544 0.16202 -0.24321 -0.21452 8 3PY -0.80701 0.34699 -0.13462 0.27440 -0.19050 9 3PZ -0.05342 -0.19641 0.54671 2.11715 0.57678 10 4XX -0.00385 -0.03730 -0.01881 -0.07711 -0.00593 11 4YY -0.02879 0.02241 -0.00612 0.01796 0.05905 12 4ZZ 0.08434 -0.03671 0.02270 0.07329 -0.02606 13 4XY 0.01547 -0.00405 0.05136 0.04805 -0.02965 14 4XZ 0.01145 0.02583 0.02628 -0.02439 0.00076 15 4YZ 0.01143 0.00127 0.01510 0.02650 -0.02526 16 2 H 1S -0.29955 0.18704 -0.04285 0.08060 0.08763 17 2S 0.93986 -0.59428 0.14548 -0.46005 -0.00360 18 3 C 1S -0.00329 -0.00177 -0.00183 -0.00022 0.01003 19 2S 0.29427 -0.23066 -0.13991 0.41383 0.47078 20 2PX 0.03950 0.13863 -0.05347 0.02760 0.07738 21 2PY 0.10526 -0.12459 0.19162 0.22539 -0.08699 22 2PZ 0.09022 -0.16166 -0.06446 -0.03418 0.06197 23 3S -0.45370 0.64442 0.56232 -1.29518 -2.00009 24 3PX -0.12663 -0.22395 -0.10705 -0.43698 0.07597 25 3PY 0.06190 0.26471 -1.00033 -1.98336 0.69801 26 3PZ 0.00008 0.25022 0.60274 1.16881 -0.52040 27 4XX 0.02940 -0.00713 -0.00575 0.01881 0.03158 28 4YY 0.04958 -0.02602 0.02118 0.03617 -0.00080 29 4ZZ -0.03565 0.00573 -0.02245 -0.00816 0.03669 30 4XY 0.03043 0.01270 0.01630 0.00657 -0.02412 31 4XZ 0.00681 -0.00224 0.02806 0.02087 -0.02829 32 4YZ -0.04623 0.02891 -0.00579 0.00981 0.03070 33 4 H 1S -0.28600 0.09424 -0.12571 -0.16360 0.17189 34 2S 0.34966 -0.49388 0.03127 0.39388 0.24659 35 5 C 1S -0.00330 -0.00177 0.00183 0.00022 -0.01004 36 2S 0.29431 -0.23082 0.13984 -0.41382 -0.47079 37 2PX 0.03953 0.13848 0.05345 -0.02769 -0.07746 38 2PY -0.10526 0.12447 0.19163 0.22535 -0.08697 39 2PZ 0.09023 -0.16161 0.06443 0.03427 -0.06190 40 3S -0.45383 0.64515 -0.56222 1.29489 2.00067 41 3PX -0.12675 -0.22387 0.10725 0.43749 -0.07593 42 3PY -0.06215 -0.26396 -1.00018 -1.98295 0.69753 43 3PZ -0.00023 0.25041 -0.60283 -1.16917 0.52026 44 4XX 0.02942 -0.00714 0.00575 -0.01880 -0.03158 45 4YY 0.04955 -0.02600 -0.02119 -0.03617 0.00080 46 4ZZ -0.03564 0.00570 0.02246 0.00816 -0.03670 47 4XY -0.03043 -0.01272 0.01632 0.00659 -0.02415 48 4XZ 0.00679 -0.00221 -0.02804 -0.02087 0.02829 49 4YZ 0.04624 -0.02891 -0.00582 0.00980 0.03075 50 6 H 1S -0.28602 0.09405 0.12576 0.16356 -0.17204 51 2S 0.34973 -0.49367 -0.03138 -0.39371 -0.24641 52 7 C 1S -0.00458 -0.00594 0.00522 -0.00837 -0.01181 53 2S 0.31141 -0.30304 0.01754 0.16830 -0.14142 54 2PX -0.04562 -0.04968 0.03408 0.02388 -0.00372 55 2PY -0.38765 0.27601 0.01883 -0.18985 0.04371 56 2PZ -0.07845 -0.00680 0.04937 0.27808 0.21133 57 3S -0.66495 0.84256 -0.48342 -1.70654 0.72331 58 3PX 0.17123 0.21580 -0.16200 0.24296 0.21459 59 3PY 0.80678 -0.34684 -0.13479 0.27468 -0.19004 60 3PZ -0.05344 -0.19632 -0.54675 -2.11677 -0.57739 61 4XX -0.00387 -0.03733 0.01879 0.07711 0.00594 62 4YY -0.02876 0.02241 0.00613 -0.01796 -0.05905 63 4ZZ 0.08432 -0.03669 -0.02271 -0.07331 0.02608 64 4XY -0.01547 0.00399 0.05136 0.04807 -0.02962 65 4XZ 0.01146 0.02584 -0.02626 0.02439 -0.00077 66 4YZ -0.01146 -0.00130 0.01511 0.02651 -0.02529 67 8 H 1S -0.29940 0.18709 0.04284 -0.08061 -0.08765 68 2S 0.93942 -0.59426 -0.14572 0.45991 0.00407 69 9 C 1S 0.01138 0.00820 0.02506 -0.00753 0.00997 70 2S -0.21525 -0.39428 -0.70432 0.17445 -0.18472 71 2PX -0.15046 -0.30683 -0.20018 0.04000 -0.10956 72 2PY -0.00978 -0.19614 -0.21217 -0.01797 -0.17259 73 2PZ -0.17941 0.19490 0.25208 -0.08233 0.02695 74 3S 0.19438 0.80516 1.64223 0.02198 0.49492 75 3PX 0.39623 0.58465 0.11419 -0.74174 0.05408 76 3PY 0.03950 0.16888 0.43261 0.55837 0.90904 77 3PZ 0.22581 -0.31953 -0.75628 -0.12948 0.16093 78 4XX 0.03284 0.00016 0.02843 0.10920 -0.03218 79 4YY -0.04084 -0.07173 -0.04730 0.00710 -0.02118 80 4ZZ -0.01776 0.00945 -0.04870 -0.09486 0.03770 81 4XY -0.00981 0.00390 0.01983 0.01479 0.00561 82 4XZ 0.02097 0.03065 0.06517 -0.03660 -0.00146 83 4YZ -0.03205 -0.06578 -0.00838 0.02979 -0.01076 84 10 C 1S 0.01139 0.00821 -0.02506 0.00752 -0.00996 85 2S -0.21541 -0.39456 0.70379 -0.17494 0.18514 86 2PX -0.15056 -0.30698 0.19987 -0.04012 0.10970 87 2PY 0.00980 0.19610 -0.21197 -0.01791 -0.17263 88 2PZ -0.17924 0.19505 -0.25212 0.08236 -0.02711 89 3S 0.19472 0.80570 -1.64117 -0.02087 -0.49600 90 3PX 0.39662 0.58495 -0.11363 0.74182 -0.05432 91 3PY -0.03923 -0.16880 0.43223 0.55815 0.90928 92 3PZ 0.22495 -0.32028 0.75639 0.12949 -0.16050 93 4XX 0.03286 0.00025 -0.02847 -0.10922 0.03220 94 4YY -0.04086 -0.07179 0.04723 -0.00717 0.02123 95 4ZZ -0.01779 0.00940 0.04873 0.09486 -0.03769 96 4XY 0.00979 -0.00392 0.01982 0.01475 0.00562 97 4XZ 0.02095 0.03066 -0.06509 0.03668 0.00141 98 4YZ 0.03204 0.06576 -0.00837 0.02976 -0.01074 99 11 H 1S 0.10620 0.38342 0.32177 -0.45480 0.25579 100 2S 0.05754 -0.74631 -1.05329 0.37214 -0.51829 101 12 H 1S 0.15857 0.21087 -0.54813 -0.14263 -0.07376 102 2S -0.47302 -0.66950 0.93295 0.00455 0.35436 103 13 H 1S 0.10613 0.38334 -0.32152 0.45492 -0.25584 104 2S 0.05726 -0.74651 1.05282 -0.37254 0.51870 105 14 H 1S 0.15847 0.21050 0.54832 0.14278 0.07370 106 2S -0.47275 -0.66874 -0.93366 -0.00501 -0.35393 107 15 C 1S -0.00177 -0.00922 0.00000 0.00000 0.00000 108 2S -0.63020 -0.22655 0.00000 -0.00011 -0.00005 109 2PX 0.31081 0.17984 0.00002 0.00004 0.00000 110 2PY 0.00000 -0.00006 0.05370 0.07031 -0.11012 111 2PZ -0.09691 0.10646 0.00002 -0.00006 -0.00004 112 3S 1.69350 0.75635 0.00005 0.00027 0.00008 113 3PX -0.24872 -0.09998 0.00001 -0.00001 -0.00002 114 3PY -0.00001 0.00011 -0.19216 -0.09763 0.42813 115 3PZ 0.02644 -0.62229 -0.00013 0.00011 0.00008 116 4XX -0.03717 -0.07267 -0.00001 -0.00003 0.00000 117 4YY -0.04320 0.02761 0.00001 0.00000 -0.00001 118 4ZZ 0.02590 0.02305 0.00000 0.00001 0.00001 119 4XY -0.00001 -0.00004 0.02467 0.05425 -0.03403 120 4XZ 0.00277 -0.00565 0.00000 0.00001 0.00001 121 4YZ 0.00000 0.00000 0.00085 -0.03198 -0.04363 122 16 C 1S 0.00373 0.00231 0.00985 0.01329 -0.00071 123 2S 0.12475 0.24968 0.19027 -0.04671 -0.64245 124 2PX -0.09308 -0.15026 0.04019 0.05839 -0.02027 125 2PY -0.03900 -0.07772 0.07903 -0.05722 -0.05211 126 2PZ 0.04481 -0.06240 0.08607 0.00453 0.26755 127 3S -0.18210 -0.67291 -1.06378 0.19784 2.50734 128 3PX 0.15115 0.30309 0.07933 -0.63700 -0.41001 129 3PY 0.08801 0.29865 -0.66523 0.29467 0.62062 130 3PZ -0.02567 0.14353 -0.52778 0.19445 -0.72031 131 4XX 0.02844 0.00522 -0.00124 -0.01167 -0.00741 132 4YY -0.00141 0.00944 -0.00905 0.00977 0.00060 133 4ZZ 0.00308 0.00926 0.01371 0.01911 -0.02246 134 4XY 0.02315 -0.01126 -0.01150 -0.00044 0.00699 135 4XZ -0.02628 -0.01706 0.00281 0.01189 -0.01182 136 4YZ 0.01464 -0.07994 0.00314 0.00798 0.01049 137 17 C 1S 0.00374 0.00232 -0.00986 -0.01329 0.00071 138 2S 0.12470 0.25007 -0.19025 0.04676 0.64250 139 2PX -0.09308 -0.15024 -0.04030 -0.05840 0.02028 140 2PY 0.03913 0.07768 0.07905 -0.05720 -0.05218 141 2PZ 0.04480 -0.06254 -0.08615 -0.00445 -0.26757 142 3S -0.18154 -0.67463 1.06368 -0.19780 -2.50713 143 3PX 0.15088 0.30317 -0.07914 0.63710 0.41001 144 3PY -0.08863 -0.29811 -0.66531 0.29466 0.62088 145 3PZ -0.02542 0.14375 0.52785 -0.19454 0.72043 146 4XX 0.02844 0.00524 0.00124 0.01167 0.00741 147 4YY -0.00139 0.00943 0.00904 -0.00978 -0.00057 148 4ZZ 0.00308 0.00928 -0.01370 -0.01911 0.02244 149 4XY -0.02315 0.01127 -0.01149 -0.00045 0.00697 150 4XZ -0.02628 -0.01705 -0.00281 -0.01189 0.01181 151 4YZ -0.01464 0.07995 0.00318 0.00800 0.01044 152 18 H 1S 0.30382 0.15609 0.00005 0.00006 -0.00002 153 2S -0.72350 0.04747 0.00003 -0.00019 -0.00005 154 19 H 1S 0.01097 -0.15508 0.05312 0.17761 0.18547 155 2S 0.05171 0.57722 -0.43549 0.10317 -0.86942 156 20 H 1S 0.01107 -0.15516 -0.05318 -0.17764 -0.18540 157 2S 0.05192 0.57753 0.43565 -0.10310 0.86918 158 21 H 1S 0.18739 -0.03809 -0.00002 0.00003 0.00002 159 2S -0.64815 -0.37956 -0.00003 -0.00004 -0.00001 160 22 O 1S 0.00305 0.00300 0.00211 -0.00136 0.00231 161 2S -0.08005 -0.08949 -0.10198 -0.19503 0.21942 162 2PX 0.11516 0.02848 -0.01994 0.04346 0.05835 163 2PY -0.15136 -0.10400 -0.08899 -0.23633 0.06533 164 2PZ 0.04850 -0.02410 -0.11133 0.14163 0.32068 165 3S 0.01611 0.16762 0.02043 0.54841 -0.29821 166 3PX -0.06920 0.06669 -0.10301 -0.01607 0.03533 167 3PY 0.27606 0.22169 0.18446 0.29836 -0.15371 168 3PZ -0.05879 0.03304 0.16042 -0.23799 -0.59722 169 4XX -0.03934 0.01361 -0.04778 -0.07283 0.10712 170 4YY -0.02905 -0.06265 -0.02850 -0.02162 0.07285 171 4ZZ -0.02119 -0.03379 -0.02378 -0.07952 0.03756 172 4XY -0.02840 0.00124 0.01336 -0.00087 -0.01075 173 4XZ -0.00962 -0.01255 0.00890 -0.01056 -0.01982 174 4YZ 0.01981 0.01958 -0.00567 -0.00002 0.00769 175 23 O 1S 0.00305 0.00300 -0.00211 0.00136 -0.00231 176 2S -0.08009 -0.08967 0.10191 0.19503 -0.21934 177 2PX 0.11515 0.02846 0.01997 -0.04343 -0.05839 178 2PY 0.15139 0.10419 -0.08893 -0.23629 0.06528 179 2PZ 0.04858 -0.02422 0.11136 -0.14167 -0.32069 180 3S 0.01623 0.16777 -0.02030 -0.54843 0.29800 181 3PX -0.06915 0.06666 0.10298 0.01604 -0.03529 182 3PY -0.27604 -0.22204 0.18437 0.29833 -0.15363 183 3PZ -0.05890 0.03327 -0.16047 0.23803 0.59725 184 4XX -0.03937 0.01352 0.04778 0.07285 -0.10711 185 4YY -0.02904 -0.06269 0.02847 0.02161 -0.07283 186 4ZZ -0.02120 -0.03384 0.02375 0.07952 -0.03751 187 4XY 0.02840 -0.00124 0.01336 -0.00088 -0.01076 188 4XZ -0.00962 -0.01255 -0.00891 0.01056 0.01983 189 4YZ -0.01981 -0.01957 -0.00567 -0.00004 0.00769 106 107 108 109 110 V V V V V Eigenvalues -- 1.01131 1.05344 1.07621 1.12035 1.12972 1 1 C 1S 0.00566 -0.00339 -0.01650 0.00759 0.00638 2 2S 0.48261 -0.25516 -0.05889 0.61391 0.39259 3 2PX -0.10998 0.03866 -0.11542 -0.14480 -0.00056 4 2PY 0.04347 -0.00369 -0.04986 0.02621 0.04898 5 2PZ 0.08644 0.12287 -0.12843 0.13250 0.02119 6 3S -1.94278 0.18377 0.89837 -2.09603 -1.59093 7 3PX 0.27080 0.33427 -0.10059 0.46089 -0.15687 8 3PY -0.15698 -0.67668 -0.28418 0.41849 0.55359 9 3PZ -1.00171 -0.89412 0.71375 -1.01315 -0.02031 10 4XX -0.01342 -0.09740 -0.04937 0.03103 0.08635 11 4YY 0.08142 0.08019 0.01160 0.03437 -0.00403 12 4ZZ -0.02779 -0.01442 0.01842 -0.01998 -0.03886 13 4XY -0.02213 -0.03290 -0.01679 0.00432 -0.07003 14 4XZ -0.02108 0.03606 -0.00034 -0.03595 -0.01505 15 4YZ -0.00761 0.04071 -0.00562 -0.01071 -0.01088 16 2 H 1S 0.12922 0.35146 0.02025 -0.06607 -0.18967 17 2S 0.19388 -0.08078 -0.07452 0.23495 0.12698 18 3 C 1S 0.01227 -0.01782 0.00089 -0.01787 -0.01865 19 2S 0.25402 -0.46980 0.26363 -0.56851 -0.58006 20 2PX -0.10722 0.18208 -0.03422 -0.01045 -0.01569 21 2PY -0.17253 -0.19591 -0.00209 -0.03424 0.08299 22 2PZ 0.16648 0.01378 -0.00184 0.08419 0.13587 23 3S -0.95003 1.63425 -1.27569 2.12704 1.08629 24 3PX 0.47095 -0.43287 -0.22196 0.13362 0.18814 25 3PY 1.85705 1.08476 -0.14519 0.46783 -0.22515 26 3PZ -1.14231 0.23206 0.57282 -0.76948 -0.74748 27 4XX -0.01236 0.01701 0.00578 0.01730 0.06989 28 4YY -0.01803 -0.01080 0.00346 -0.08710 -0.09327 29 4ZZ 0.06839 -0.06251 -0.00050 0.00418 -0.03709 30 4XY -0.00527 0.08434 -0.00272 -0.00959 -0.08922 31 4XZ -0.02147 0.00016 -0.01906 0.01582 -0.02451 32 4YZ 0.00006 -0.00550 0.00299 -0.06772 -0.03653 33 4 H 1S 0.04821 -0.31583 -0.05798 0.01482 0.12078 34 2S 0.16520 -0.57644 0.00093 -0.07548 0.11671 35 5 C 1S -0.01226 -0.01782 -0.00086 -0.01789 -0.01864 36 2S -0.25379 -0.47005 -0.26278 -0.56922 -0.58023 37 2PX 0.10726 0.18203 0.03405 -0.01045 -0.01551 38 2PY -0.17250 0.19603 -0.00231 0.03426 -0.08289 39 2PZ -0.16654 0.01387 0.00180 0.08422 0.13581 40 3S 0.94947 1.63536 1.27279 2.12993 1.08831 41 3PX -0.47130 -0.43209 0.22226 0.13286 0.18641 42 3PY 1.85699 -1.08599 -0.14382 -0.46793 0.22514 43 3PZ 1.14265 0.23021 -0.57251 -0.76826 -0.74492 44 4XX 0.01235 0.01706 -0.00580 0.01721 0.06973 45 4YY 0.01805 -0.01084 -0.00340 -0.08713 -0.09326 46 4ZZ -0.06837 -0.06251 0.00058 0.00419 -0.03697 47 4XY -0.00528 -0.08432 -0.00266 0.00955 0.08918 48 4XZ 0.02149 0.00012 0.01906 0.01592 -0.02433 49 4YZ 0.00006 0.00550 0.00295 0.06781 0.03667 50 6 H 1S -0.04818 -0.31555 0.05821 0.01397 0.11965 51 2S -0.16506 -0.57631 -0.00033 -0.07617 0.11579 52 7 C 1S -0.00566 -0.00337 0.01648 0.00760 0.00637 53 2S -0.48280 -0.25509 0.05867 0.61503 0.39383 54 2PX 0.10999 0.03869 0.11535 -0.14490 -0.00078 55 2PY 0.04366 0.00352 -0.04990 -0.02592 -0.04811 56 2PZ -0.08646 0.12298 0.12819 0.13266 0.02144 57 3S 1.94366 0.18209 -0.89661 -2.09790 -1.59094 58 3PX -0.27075 0.33470 0.10037 0.46184 -0.15509 59 3PY -0.15743 0.67676 -0.28422 -0.41862 -0.55571 60 3PZ 1.00168 -0.89545 -0.71260 -1.01363 -0.02094 61 4XX 0.01343 -0.09735 0.04945 0.03094 0.08619 62 4YY -0.08145 0.08020 -0.01171 0.03449 -0.00392 63 4ZZ 0.02779 -0.01446 -0.01841 -0.01989 -0.03871 64 4XY -0.02214 0.03288 -0.01683 -0.00436 0.06989 65 4XZ 0.02107 0.03611 0.00033 -0.03607 -0.01530 66 4YZ -0.00763 -0.04068 -0.00559 0.01062 0.01079 67 8 H 1S -0.12913 0.35147 -0.02060 -0.06592 -0.18987 68 2S -0.19425 -0.08052 0.07453 0.23502 0.12596 69 9 C 1S 0.00788 0.00180 0.00037 0.00446 -0.00763 70 2S 0.10863 0.30132 -0.00427 0.02662 -0.13635 71 2PX 0.05103 0.13024 -0.00572 0.11809 0.08224 72 2PY -0.00854 0.01762 -0.04177 0.05590 0.02275 73 2PZ -0.03567 -0.17461 -0.06261 0.13832 0.18898 74 3S -0.60077 -1.23061 -0.09658 -0.30819 0.71545 75 3PX -0.08930 0.17894 -0.07238 -0.32484 -0.46095 76 3PY 0.06925 -0.11207 0.38059 -0.27683 0.07609 77 3PZ 0.25852 0.08652 0.09198 -0.17414 -0.23244 78 4XX -0.01778 0.03252 0.00944 0.00142 -0.04866 79 4YY 0.00184 0.04883 -0.00452 -0.00919 -0.02352 80 4ZZ 0.03100 -0.04388 -0.01447 0.01683 0.05314 81 4XY -0.00476 0.02496 0.00664 -0.01106 0.03043 82 4XZ -0.00643 -0.06070 -0.00501 0.01927 -0.02583 83 4YZ -0.01708 -0.09325 -0.00046 0.03583 0.06472 84 10 C 1S -0.00786 0.00179 -0.00036 0.00452 -0.00753 85 2S -0.10833 0.30133 0.00422 0.02732 -0.13507 86 2PX -0.05109 0.13015 0.00561 0.11847 0.08276 87 2PY -0.00852 -0.01768 -0.04179 -0.05593 -0.02279 88 2PZ 0.03570 -0.17461 0.06265 0.13827 0.18905 89 3S 0.60016 -1.23066 0.09686 -0.31076 0.71138 90 3PX 0.08940 0.17946 0.07232 -0.32677 -0.46386 91 3PY 0.06944 0.11288 0.38070 0.27684 -0.07489 92 3PZ -0.25853 0.08625 -0.09194 -0.17398 -0.23269 93 4XX 0.01779 0.03250 -0.00948 0.00158 -0.04839 94 4YY -0.00180 0.04878 0.00450 -0.00915 -0.02345 95 4ZZ -0.03100 -0.04382 0.01453 0.01676 0.05300 96 4XY -0.00475 -0.02494 0.00662 0.01106 -0.03036 97 4XZ 0.00644 -0.06073 0.00509 0.01926 -0.02579 98 4YZ -0.01708 0.09328 -0.00055 -0.03586 -0.06481 99 11 H 1S 0.11760 -0.15190 -0.03939 0.04292 -0.02160 100 2S 0.05266 0.45523 0.05968 -0.12334 -0.38629 101 12 H 1S 0.00984 -0.14393 -0.03345 0.06497 0.01732 102 2S -0.17942 0.22769 0.11808 0.28464 0.22301 103 13 H 1S -0.11755 -0.15198 0.03956 0.04296 -0.02152 104 2S -0.05253 0.45538 -0.05985 -0.12277 -0.38514 105 14 H 1S -0.00978 -0.14385 0.03362 0.06446 0.01632 106 2S 0.17946 0.22771 -0.11825 0.28363 0.22134 107 15 C 1S 0.00000 -0.00528 0.00000 0.05239 -0.05094 108 2S 0.00004 -0.08682 0.00006 0.81884 -0.78494 109 2PX -0.00004 0.22088 -0.00010 0.16802 0.10896 110 2PY 0.16898 -0.00002 -0.12330 0.00011 0.00014 111 2PZ -0.00002 -0.07484 -0.00001 0.07332 0.00871 112 3S -0.00022 0.40653 -0.00042 -1.40560 1.64848 113 3PX 0.00006 -0.15069 -0.00001 -0.15791 -0.25114 114 3PY -0.56890 0.00010 0.52660 -0.00032 -0.00008 115 3PZ 0.00010 0.12860 0.00015 -0.57957 -0.19324 116 4XX -0.00001 -0.08745 0.00005 0.02844 -0.20961 117 4YY 0.00000 0.02558 -0.00004 0.10922 -0.00370 118 4ZZ 0.00001 0.02374 0.00000 0.02911 0.03410 119 4XY 0.06234 0.00002 0.05616 0.00006 0.00010 120 4XZ 0.00002 0.04273 -0.00003 -0.07610 0.09080 121 4YZ 0.02644 0.00009 0.19735 0.00010 0.00005 122 16 C 1S -0.01205 0.01973 -0.00242 -0.01328 0.01067 123 2S -0.49511 0.16881 -0.42416 0.10489 0.37597 124 2PX -0.01288 -0.02775 -0.16497 0.02620 0.09745 125 2PY 0.02528 0.15421 -0.10227 -0.06216 0.04499 126 2PZ 0.01023 0.22994 -0.07963 0.09266 0.07937 127 3S 0.69663 0.09768 2.26529 -0.04083 -0.17987 128 3PX 0.42174 -0.08963 -0.12823 -0.24034 -0.05798 129 3PY -0.10647 -0.35083 1.61346 0.25658 -0.35359 130 3PZ -0.65449 -0.37828 1.17973 0.03186 -0.13499 131 4XX -0.05505 0.03033 -0.06580 -0.09509 0.00066 132 4YY -0.01491 0.03873 0.01310 0.00407 0.05308 133 4ZZ -0.04771 -0.03889 0.05620 0.06810 -0.02811 134 4XY -0.00482 0.04591 -0.03787 0.06899 0.03441 135 4XZ 0.09751 0.00819 -0.02844 -0.02208 -0.02336 136 4YZ -0.02181 0.01031 0.03338 0.02465 -0.07023 137 17 C 1S 0.01205 0.01974 0.00241 -0.01326 0.01068 138 2S 0.49506 0.16915 0.42394 0.10427 0.37486 139 2PX 0.01284 -0.02764 0.16505 0.02598 0.09693 140 2PY 0.02532 -0.15426 -0.10208 0.06261 -0.04437 141 2PZ -0.01033 0.23002 0.07949 0.09286 0.07969 142 3S -0.69650 0.09597 -2.26527 -0.03779 -0.17598 143 3PX -0.42174 -0.08960 0.12802 -0.23974 -0.05557 144 3PY -0.10652 0.35201 1.61305 -0.25850 0.35079 145 3PZ 0.65476 -0.37938 -1.17921 0.03042 -0.13867 146 4XX 0.05507 0.03039 0.06585 -0.09494 0.00082 147 4YY 0.01489 0.03873 -0.01316 0.00410 0.05307 148 4ZZ 0.04773 -0.03894 -0.05618 0.06798 -0.02830 149 4XY -0.00484 -0.04596 -0.03775 -0.06901 -0.03442 150 4XZ -0.09751 0.00822 0.02843 -0.02207 -0.02326 151 4YZ -0.02181 -0.01027 0.03342 -0.02455 0.07041 152 18 H 1S 0.00003 0.09879 -0.00005 0.20893 0.00258 153 2S -0.00003 -0.27738 -0.00002 0.53745 -0.37856 154 19 H 1S -0.13570 0.12903 0.39394 0.13694 -0.11501 155 2S -0.41788 -0.44685 0.30595 -0.03880 0.04150 156 20 H 1S 0.13566 0.12865 -0.39400 0.13635 -0.11613 157 2S 0.41800 -0.44702 -0.30540 -0.03879 0.04115 158 21 H 1S 0.00001 0.14546 -0.00007 0.09516 -0.08843 159 2S 0.00008 -0.23254 0.00018 0.08209 -0.55400 160 22 O 1S 0.01098 0.00403 0.00323 0.00408 0.00959 161 2S -0.21386 0.13393 0.26012 -0.02736 0.20248 162 2PX 0.08280 0.13811 -0.24185 -0.17355 0.12445 163 2PY -0.31239 -0.04454 0.12131 -0.28222 0.23550 164 2PZ -0.23515 0.04128 -0.32239 -0.12941 -0.05282 165 3S 0.27817 -0.21643 -0.26788 0.14305 -0.58383 166 3PX -0.35652 -0.13188 0.57750 0.22580 -0.11792 167 3PY 0.54086 -0.01257 -0.34104 0.45942 -0.36069 168 3PZ 0.39108 0.02125 0.40876 0.32270 0.16043 169 4XX -0.10156 0.05199 0.01147 0.00691 0.13796 170 4YY 0.00621 -0.00953 0.06233 0.02036 -0.06410 171 4ZZ -0.09328 0.06539 0.15919 -0.07795 0.11525 172 4XY -0.02737 0.03289 0.01452 0.04613 0.01558 173 4XZ -0.03514 -0.03611 -0.11679 -0.02199 -0.01783 174 4YZ 0.01413 0.00337 -0.02752 0.00976 -0.00064 175 23 O 1S -0.01098 0.00403 -0.00323 0.00409 0.00961 176 2S 0.21383 0.13382 -0.26026 -0.02722 0.20287 177 2PX -0.08261 0.13833 0.24180 -0.17376 0.12439 178 2PY -0.31239 0.04462 0.12121 0.28182 -0.23608 179 2PZ 0.23517 0.04168 0.32209 -0.12913 -0.05263 180 3S -0.27815 -0.21648 0.26806 0.14217 -0.58617 181 3PX 0.35614 -0.13231 -0.57763 0.22609 -0.11855 182 3PY 0.54092 0.01230 -0.34100 -0.45880 0.36177 183 3PZ -0.39112 0.02071 -0.40832 0.32222 0.16036 184 4XX 0.10154 0.05201 -0.01153 0.00707 0.13820 185 4YY -0.00621 -0.00955 -0.06231 0.02036 -0.06400 186 4ZZ 0.09327 0.06528 -0.15926 -0.07797 0.11533 187 4XY -0.02734 -0.03288 0.01454 -0.04611 -0.01554 188 4XZ 0.03514 -0.03601 0.11681 -0.02185 -0.01766 189 4YZ 0.01415 -0.00340 -0.02756 -0.00975 0.00068 111 112 113 114 115 V V V V V Eigenvalues -- 1.14032 1.14816 1.19960 1.20299 1.25154 1 1 C 1S -0.00033 -0.03050 0.00054 -0.01807 -0.02269 2 2S 0.48405 -0.55112 0.17663 -0.14963 -0.44884 3 2PX -0.09372 -0.03397 -0.12311 0.06487 0.09826 4 2PY -0.23617 0.11110 0.12529 -0.37928 -0.02501 5 2PZ 0.07306 0.00466 -0.05075 0.04384 0.00613 6 3S -0.31430 2.12357 -0.56535 1.71463 0.84868 7 3PX 0.57901 0.31651 0.05122 -0.53653 -0.73403 8 3PY 0.44954 -0.55756 -0.55164 1.79449 0.18742 9 3PZ -0.25096 -0.07765 0.14685 -0.07767 0.55758 10 4XX -0.05121 -0.02249 -0.10436 0.06399 -0.02821 11 4YY 0.04496 -0.03285 0.08528 -0.13695 -0.00662 12 4ZZ 0.04502 -0.00940 0.01654 0.02781 -0.03847 13 4XY 0.04805 0.02062 -0.06521 0.00148 0.01041 14 4XZ -0.07627 0.04124 0.01740 -0.07276 -0.04169 15 4YZ 0.02982 -0.00383 0.00130 -0.06610 -0.02960 16 2 H 1S -0.02345 -0.10279 0.10891 -0.54377 -0.11374 17 2S -0.16242 0.03426 0.26936 -0.85556 -0.30987 18 3 C 1S -0.00076 0.01033 -0.00784 0.01092 0.00997 19 2S -0.12024 0.38115 -0.00121 0.34148 0.07763 20 2PX 0.04021 -0.06513 -0.01257 0.12728 0.09264 21 2PY -0.04161 0.05407 -0.03333 -0.07518 -0.02317 22 2PZ -0.00589 0.00943 -0.02676 -0.15343 -0.07801 23 3S 0.77158 -1.15475 0.17805 0.03853 -0.64681 24 3PX -0.52527 -0.06361 -0.14291 -0.26615 -0.17521 25 3PY 0.21028 -0.16418 0.29305 -0.73989 -0.15655 26 3PZ 0.72210 0.39606 0.21905 0.98382 0.52262 27 4XX -0.04344 -0.01556 -0.00092 -0.03700 -0.03402 28 4YY -0.00522 0.04658 0.01646 0.01084 0.04270 29 4ZZ 0.02904 0.01732 -0.03719 0.06279 0.01600 30 4XY 0.02922 0.05017 0.01004 -0.01468 -0.14152 31 4XZ 0.05657 -0.00735 -0.07816 0.01005 -0.02792 32 4YZ -0.04886 0.05236 -0.00997 -0.03747 -0.00606 33 4 H 1S -0.36968 -0.07026 -0.13204 -0.06430 -0.01851 34 2S -0.32719 0.13710 -0.18892 -0.21404 -0.26577 35 5 C 1S 0.00068 0.01033 -0.00808 -0.01075 0.00993 36 2S 0.11755 0.38131 -0.00855 -0.34129 0.07655 37 2PX -0.04033 -0.06511 -0.01547 -0.12712 0.09270 38 2PY -0.04193 -0.05406 0.03162 -0.07601 0.02303 39 2PZ 0.00655 0.00941 -0.02333 0.15404 -0.07792 40 3S -0.76508 -1.15557 0.17618 -0.04268 -0.64547 41 3PX 0.52628 -0.06391 -0.13611 0.26959 -0.17631 42 3PY 0.21091 0.16385 -0.30864 -0.73273 0.15631 43 3PZ -0.72610 0.39672 0.19617 -0.98903 0.52340 44 4XX 0.04368 -0.01556 -0.00004 0.03708 -0.03396 45 4YY 0.00477 0.04658 0.01622 -0.01122 0.04273 46 4ZZ -0.02909 0.01732 -0.03860 -0.06202 0.01579 47 4XY 0.02957 -0.05019 -0.01032 -0.01457 0.14148 48 4XZ -0.05649 -0.00734 -0.07845 -0.00834 -0.02786 49 4YZ -0.04865 -0.05235 0.00907 -0.03768 0.00606 50 6 H 1S 0.37020 -0.07042 -0.13005 0.06733 -0.01894 51 2S 0.32789 0.13693 -0.18354 0.21861 -0.26635 52 7 C 1S 0.00037 -0.03051 0.00094 0.01806 -0.02267 53 2S -0.48193 -0.55090 0.17908 0.14607 -0.44887 54 2PX 0.09357 -0.03399 -0.12429 -0.06219 0.09826 55 2PY -0.23625 -0.11103 -0.13385 -0.37638 0.02454 56 2PZ -0.07276 0.00458 -0.05180 -0.04288 0.00610 57 3S 0.30639 2.12349 -0.60215 -1.70194 0.84782 58 3PX -0.57849 0.31618 0.06220 0.53575 -0.73335 59 3PY 0.44651 0.55777 0.59118 1.78187 -0.18455 60 3PZ 0.24921 -0.07718 0.14916 0.07473 0.55845 61 4XX 0.05166 -0.02253 -0.10568 -0.06164 -0.02828 62 4YY -0.04499 -0.03282 0.08820 0.13500 -0.00645 63 4ZZ -0.04524 -0.00938 0.01587 -0.02808 -0.03849 64 4XY 0.04820 -0.02062 0.06525 0.00004 -0.01036 65 4XZ 0.07610 0.04119 0.01912 0.07245 -0.04157 66 4YZ 0.02992 0.00383 -0.00269 -0.06605 0.02947 67 8 H 1S 0.02263 -0.10274 0.12082 0.54124 -0.11289 68 2S 0.16302 0.03425 0.28809 0.84964 -0.30867 69 9 C 1S 0.03032 0.02180 -0.02586 -0.01252 -0.04971 70 2S 0.35275 0.37132 -0.41474 -0.14431 -1.01104 71 2PX 0.15346 0.12457 0.09912 -0.16971 0.18904 72 2PY -0.00290 0.04700 0.01483 -0.05209 0.10146 73 2PZ 0.02908 -0.01065 -0.02762 0.02019 -0.03550 74 3S -1.22076 -1.52537 0.97102 1.45289 2.07994 75 3PX -0.84665 0.03175 -0.07060 0.71435 -0.42236 76 3PY -0.28639 -0.37085 0.30869 -1.11366 0.20634 77 3PZ -0.19256 -0.30428 -0.09066 0.40937 0.15256 78 4XX 0.08614 0.00645 0.00494 -0.07627 -0.05032 79 4YY 0.01132 0.03128 -0.03821 0.01776 -0.08256 80 4ZZ -0.04020 0.02236 -0.03308 0.04622 -0.02756 81 4XY -0.01948 0.07484 0.03692 -0.05634 -0.01045 82 4XZ -0.00156 0.01786 -0.08426 -0.00308 0.03990 83 4YZ 0.01223 -0.01877 -0.10081 0.04748 0.05648 84 10 C 1S -0.03030 0.02182 -0.02561 0.01315 -0.04971 85 2S -0.35255 0.37147 -0.41181 0.15465 -1.01108 86 2PX -0.15302 0.12467 0.10273 0.16735 0.18926 87 2PY -0.00307 -0.04695 -0.01598 -0.05161 -0.10149 88 2PZ -0.02807 -0.01075 -0.02805 -0.01950 -0.03568 89 3S 1.22102 -1.52595 0.94022 -1.47623 2.07836 90 3PX 0.84451 0.03119 -0.08573 -0.71249 -0.42316 91 3PY -0.28572 0.37053 -0.33331 -1.10630 -0.20817 92 3PZ 0.19104 -0.30374 -0.09986 -0.40790 0.15216 93 4XX -0.08631 0.00650 0.00652 0.07624 -0.05022 94 4YY -0.01137 0.03126 -0.03865 -0.01684 -0.08257 95 4ZZ 0.04047 0.02235 -0.03398 -0.04546 -0.02766 96 4XY -0.01955 -0.07483 -0.03812 -0.05547 0.01032 97 4XZ 0.00164 0.01783 -0.08419 0.00484 0.03991 98 4YZ 0.01181 0.01878 0.10182 0.04533 -0.05643 99 11 H 1S 0.00743 0.05973 -0.11648 0.17066 -0.16688 100 2S 0.29365 0.16053 -0.32505 0.09399 -0.35604 101 12 H 1S -0.29770 0.06894 -0.17739 0.11666 -0.17677 102 2S -0.48309 0.29202 -0.06657 0.24816 -0.14678 103 13 H 1S -0.00728 0.05975 -0.12033 -0.16791 -0.16714 104 2S -0.29495 0.16086 -0.32742 -0.08652 -0.35621 105 14 H 1S 0.29812 0.06888 -0.17967 -0.11247 -0.17687 106 2S 0.48465 0.29188 -0.07161 -0.24625 -0.14694 107 15 C 1S -0.00001 0.00529 -0.03741 0.00039 0.03727 108 2S -0.00024 0.07946 -0.59438 0.00612 0.59543 109 2PX 0.00040 0.04570 -0.08271 0.00085 -0.02455 110 2PY -0.08546 0.00006 0.00053 0.05385 0.00006 111 2PZ 0.00002 -0.04810 0.14559 -0.00157 -0.07817 112 3S 0.00078 -0.28060 1.68922 -0.01774 -1.71716 113 3PX -0.00043 -0.17361 -0.16446 0.00182 -0.00895 114 3PY 0.01205 -0.00021 -0.00330 -0.28547 0.00028 115 3PZ -0.00082 -0.44339 -0.52730 0.00580 0.40304 116 4XX -0.00035 -0.12878 0.07287 -0.00084 0.05278 117 4YY 0.00014 0.02222 -0.06311 0.00068 -0.03784 118 4ZZ 0.00011 0.09969 -0.04327 0.00046 0.04170 119 4XY -0.06630 -0.00002 -0.00017 -0.01337 0.00001 120 4XZ 0.00013 -0.03817 -0.13908 0.00157 -0.00369 121 4YZ -0.02383 -0.00006 -0.00004 -0.00213 -0.00010 122 16 C 1S 0.00518 0.01878 0.00865 -0.00232 0.01884 123 2S -0.36866 0.18875 0.42500 -0.15768 0.48257 124 2PX -0.17536 0.01029 0.16515 -0.06216 0.21592 125 2PY -0.20091 0.00339 0.02087 0.12764 -0.09723 126 2PZ 0.08648 0.00386 -0.07639 -0.13045 -0.01921 127 3S 1.25886 0.01662 -1.12121 -0.59381 -0.80895 128 3PX 0.78860 -0.43476 0.21939 0.25216 -0.69445 129 3PY 0.93609 -0.09736 -0.00826 -0.78153 0.39592 130 3PZ -1.11328 0.10271 -0.26158 0.28844 0.27142 131 4XX 0.04979 0.04600 0.02242 -0.01384 0.10472 132 4YY -0.00065 0.00147 0.08768 -0.00984 0.00855 133 4ZZ -0.06027 0.03070 -0.11448 -0.00965 -0.03674 134 4XY 0.00092 -0.06575 -0.11767 0.02363 0.03208 135 4XZ 0.03225 -0.00414 -0.05331 0.05227 0.01891 136 4YZ -0.05454 -0.11586 0.00912 0.02829 0.08212 137 17 C 1S -0.00518 0.01879 0.00869 0.00211 0.01882 138 2S 0.36965 0.18847 0.42892 0.14772 0.48255 139 2PX 0.17550 0.01014 0.16667 0.05836 0.21604 140 2PY -0.20095 -0.00328 -0.01821 0.12798 0.09731 141 2PZ -0.08602 0.00375 -0.07352 0.13204 -0.01924 142 3S -1.25822 0.01780 -1.10929 0.61926 -0.80739 143 3PX -0.78934 -0.43466 0.21305 -0.25628 -0.69520 144 3PY 0.93680 0.09619 -0.00798 -0.78107 -0.39773 145 3PZ 1.11340 0.10330 -0.26685 -0.28281 0.27183 146 4XX -0.05004 0.04598 0.02268 0.01328 0.10456 147 4YY 0.00074 0.00145 0.08787 0.00788 0.00859 148 4ZZ 0.06046 0.03075 -0.11418 0.01219 -0.03663 149 4XY 0.00054 0.06577 0.11817 0.02111 -0.03203 150 4XZ -0.03234 -0.00412 -0.05453 -0.05108 0.01890 151 4YZ -0.05435 0.11586 -0.00855 0.02861 -0.08208 152 18 H 1S 0.00030 0.20188 -0.14651 0.00153 0.08942 153 2S -0.00004 -0.00330 -0.04548 0.00036 0.07163 154 19 H 1S -0.34212 0.03350 -0.17981 0.04048 0.08913 155 2S -0.10178 0.12948 0.29742 -0.13963 0.52813 156 20 H 1S 0.34218 0.03363 -0.18038 -0.03669 0.08935 157 2S 0.10156 0.12988 0.30060 0.13265 0.52855 158 21 H 1S 0.00006 -0.07491 -0.30369 0.00325 0.18734 159 2S -0.00069 0.00361 -0.38847 0.00411 0.39026 160 22 O 1S 0.00896 0.01454 -0.01739 0.00174 -0.00467 161 2S 0.11397 0.20120 -0.30263 0.06334 0.07061 162 2PX -0.03288 -0.04115 -0.33731 0.15855 0.16399 163 2PY 0.19449 0.02546 0.04930 -0.05799 -0.05320 164 2PZ 0.02522 -0.47671 -0.02141 -0.02976 -0.05140 165 3S -0.70805 -0.59247 0.72221 0.02120 0.08638 166 3PX -0.18296 -0.05012 0.87777 -0.28334 -0.39508 167 3PY -0.34224 0.01256 -0.07741 0.17401 0.05131 168 3PZ 0.03675 0.90214 -0.09432 0.13763 0.15800 169 4XX 0.07151 0.10910 -0.13976 0.02941 -0.05556 170 4YY 0.02402 0.02546 -0.03863 0.02752 0.05019 171 4ZZ 0.02302 0.04203 -0.07912 -0.01786 0.02737 172 4XY -0.01218 0.05387 -0.00832 -0.02294 -0.00474 173 4XZ 0.04915 -0.00476 0.04056 -0.03576 -0.03431 174 4YZ -0.01638 0.09895 0.05356 0.03826 0.03915 175 23 O 1S -0.00889 0.01455 -0.01744 -0.00136 -0.00469 176 2S -0.11299 0.20145 -0.30391 -0.05670 0.07041 177 2PX 0.03322 -0.04128 -0.34072 -0.15111 0.16418 178 2PY 0.19435 -0.02553 -0.05048 -0.05715 0.05316 179 2PZ -0.02571 -0.47681 -0.02068 0.03033 -0.05138 180 3S 0.70531 -0.59304 0.72181 -0.03724 0.08731 181 3PX 0.18226 -0.04983 0.88412 0.26400 -0.39553 182 3PY -0.34223 -0.01238 0.08104 0.17273 -0.05096 183 3PZ -0.03538 0.90237 -0.09755 -0.13581 0.15804 184 4XX -0.07087 0.10914 -0.14038 -0.02625 -0.05575 185 4YY -0.02412 0.02553 -0.03922 -0.02674 0.05013 186 4ZZ -0.02271 0.04215 -0.07868 0.01960 0.02743 187 4XY -0.01234 -0.05389 0.00778 -0.02308 0.00477 188 4XZ -0.04929 -0.00484 0.04130 0.03492 -0.03439 189 4YZ -0.01636 -0.09892 -0.05273 0.03948 -0.03907 116 117 118 119 120 V V V V V Eigenvalues -- 1.28997 1.31426 1.32937 1.39988 1.41503 1 1 C 1S -0.00270 -0.00525 0.01336 0.00486 0.00688 2 2S -0.03587 0.26613 0.15263 0.06339 -0.12595 3 2PX -0.00676 -0.11141 -0.03447 -0.01706 0.01385 4 2PY -0.04653 -0.05493 -0.02070 0.03407 0.07718 5 2PZ -0.03047 0.07829 -0.00734 0.02809 0.19218 6 3S -0.03601 -0.98325 -0.49690 -0.11667 2.03406 7 3PX -0.15591 0.18403 -0.03354 0.40187 0.52341 8 3PY 0.85828 0.42687 -0.16337 -0.50183 -1.92267 9 3PZ 0.01762 -0.94163 0.21858 -0.51209 -0.42087 10 4XX -0.02100 0.00189 -0.06974 0.17003 0.03997 11 4YY -0.03071 -0.01247 0.03481 0.01989 0.10294 12 4ZZ 0.03150 -0.01547 0.02078 -0.18112 -0.09075 13 4XY 0.07037 -0.04577 0.09539 0.10111 0.21615 14 4XZ -0.01313 -0.04315 -0.06416 -0.11980 -0.06582 15 4YZ -0.02548 -0.02109 -0.02059 -0.05693 -0.04071 16 2 H 1S -0.23815 -0.03796 0.16165 0.15230 0.25633 17 2S -0.29014 0.01419 0.04439 0.21490 0.48488 18 3 C 1S 0.03108 -0.02932 0.00906 -0.00357 0.04953 19 2S 0.67177 -0.56346 0.32280 0.03745 0.90294 20 2PX -0.18851 0.05207 -0.03620 0.05431 0.12232 21 2PY -0.03651 -0.05300 -0.07037 -0.06914 0.02601 22 2PZ 0.04542 0.00425 -0.09299 0.00735 -0.07041 23 3S -1.59202 2.60422 -0.33364 0.51068 -5.14147 24 3PX 1.06369 -0.21369 -0.00249 -0.16877 -1.04413 25 3PY -0.11249 0.12663 0.20148 0.53526 2.77028 26 3PZ -1.10960 -0.28496 0.31158 0.09079 2.23197 27 4XX -0.05956 -0.00870 -0.14622 -0.06632 -0.11372 28 4YY 0.01014 -0.01275 0.05375 -0.02262 -0.01074 29 4ZZ 0.11214 -0.03892 0.07479 0.10884 0.15341 30 4XY 0.00803 -0.00972 0.00625 -0.10967 0.02324 31 4XZ -0.04924 0.01285 0.05170 0.19392 0.16038 32 4YZ 0.04918 -0.04463 -0.02241 -0.00905 0.02009 33 4 H 1S 0.44665 -0.19725 -0.05032 -0.14855 -0.38543 34 2S 0.73817 -0.31055 -0.06943 -0.15441 -0.72765 35 5 C 1S -0.03110 0.02931 0.00910 -0.00348 -0.04953 36 2S -0.67193 0.56274 0.32364 0.03901 -0.90301 37 2PX 0.18842 -0.05201 -0.03630 0.05445 -0.12233 38 2PY -0.03646 -0.05316 0.07029 0.06911 0.02592 39 2PZ -0.04532 -0.00404 -0.09303 0.00729 0.07050 40 3S 1.59306 -2.60337 -0.33745 0.50186 5.14180 41 3PX -1.06355 0.21376 -0.00220 -0.17006 1.04358 42 3PY -0.11333 0.12725 -0.20111 -0.53979 2.77099 43 3PZ 1.10906 0.28401 0.31227 0.09408 -2.23195 44 4XX 0.05964 0.00896 -0.14622 -0.06657 0.11371 45 4YY -0.01022 0.01263 0.05376 -0.02260 0.01066 46 4ZZ -0.11217 0.03877 0.07486 0.10913 -0.15330 47 4XY 0.00784 -0.00977 -0.00633 0.10959 0.02361 48 4XZ 0.04924 -0.01295 0.05166 0.19421 -0.16016 49 4YZ 0.04918 -0.04467 0.02236 0.00903 0.02014 50 6 H 1S -0.44671 0.19747 -0.05007 -0.14910 0.38548 51 2S -0.73798 0.31083 -0.06906 -0.15539 0.72783 52 7 C 1S 0.00272 0.00522 0.01339 0.00488 -0.00688 53 2S 0.03621 -0.26626 0.15254 0.06338 0.12587 54 2PX 0.00662 0.11137 -0.03430 -0.01704 -0.01380 55 2PY -0.04662 -0.05482 0.02060 -0.03424 0.07731 56 2PZ 0.03051 -0.07830 -0.00751 0.02837 -0.19211 57 3S 0.03540 0.98414 -0.49630 -0.11426 -2.03350 58 3PX 0.15681 -0.18389 -0.03399 0.40253 -0.52249 59 3PY 0.85889 0.42574 0.16400 0.50522 -1.92334 60 3PZ -0.01846 0.94114 0.22063 -0.51226 0.42008 61 4XX 0.02104 -0.00183 -0.06974 0.17011 -0.03986 62 4YY 0.03075 0.01239 0.03484 0.02006 -0.10291 63 4ZZ -0.03151 0.01551 0.02085 -0.18126 0.09062 64 4XY 0.07042 -0.04567 -0.09545 -0.10144 0.21594 65 4XZ 0.01322 0.04325 -0.06408 -0.11999 0.06570 66 4YZ -0.02546 -0.02116 0.02052 0.05697 -0.04073 67 8 H 1S 0.23831 0.03757 0.16178 0.15281 -0.25636 68 2S 0.29058 -0.01453 0.04452 0.21585 -0.48519 69 9 C 1S 0.00228 -0.01042 -0.02367 0.01801 0.01166 70 2S 0.15632 -0.22392 -0.47495 0.19945 0.13393 71 2PX 0.01306 -0.05948 0.04656 -0.11348 -0.05499 72 2PY 0.01823 0.01173 0.04042 -0.04610 -0.00472 73 2PZ 0.13744 -0.03609 -0.06035 -0.09403 -0.16675 74 3S 0.07675 0.78684 0.98366 -0.79913 -1.66561 75 3PX -0.33774 0.60607 -0.12010 0.40233 1.03512 76 3PY -0.33874 -0.55976 0.15412 -0.11276 0.09447 77 3PZ -0.32098 0.25747 0.20561 0.07663 0.34467 78 4XX 0.05241 -0.05331 0.02877 -0.14501 -0.08982 79 4YY 0.01900 -0.00322 -0.02688 0.03308 0.00994 80 4ZZ -0.04464 0.04372 -0.05747 0.12907 0.07452 81 4XY -0.03374 -0.02298 -0.08176 0.06327 0.02812 82 4XZ 0.02042 -0.01895 0.06606 0.05449 0.08539 83 4YZ 0.01568 -0.00539 0.02215 0.16980 0.04782 84 10 C 1S -0.00222 0.01047 -0.02367 0.01802 -0.01161 85 2S -0.15520 0.22500 -0.47475 0.19953 -0.13322 86 2PX -0.01322 0.05939 0.04665 -0.11354 0.05477 87 2PY 0.01838 0.01180 -0.04035 0.04615 -0.00471 88 2PZ -0.13736 0.03627 -0.06030 -0.09424 0.16671 89 3S -0.07941 -0.78904 0.98324 -0.80126 1.66380 90 3PX 0.33826 -0.60594 -0.12132 0.40341 -1.03461 91 3PY -0.33854 -0.55927 -0.15541 0.11227 0.09500 92 3PZ 0.32036 -0.25797 0.20523 0.07696 -0.34433 93 4XX -0.05238 0.05338 0.02888 -0.14509 0.08971 94 4YY -0.01892 0.00329 -0.02686 0.03317 -0.00982 95 4ZZ 0.04470 -0.04372 -0.05759 0.12904 -0.07448 96 4XY -0.03380 -0.02301 0.08168 -0.06340 0.02829 97 4XZ -0.02045 0.01881 0.06605 0.05467 -0.08537 98 4YZ 0.01575 -0.00525 -0.02215 -0.16989 0.04773 99 11 H 1S -0.02894 0.07118 -0.08827 0.10187 0.19945 100 2S -0.03009 -0.04815 -0.03604 0.18941 0.32929 101 12 H 1S -0.08358 0.14758 -0.10319 0.09524 0.10458 102 2S -0.22081 0.20885 -0.16643 -0.15205 0.24698 103 13 H 1S 0.02910 -0.07100 -0.08849 0.10208 -0.19914 104 2S 0.03033 0.04831 -0.03611 0.18975 -0.32883 105 14 H 1S 0.08377 -0.14730 -0.10338 0.09536 -0.10429 106 2S 0.22108 -0.20845 -0.16675 -0.15173 -0.24708 107 15 C 1S -0.00004 0.00002 -0.02264 -0.01888 -0.00002 108 2S -0.00055 0.00042 -0.45116 -0.20943 -0.00022 109 2PX -0.00005 -0.00004 0.11658 0.01180 0.00002 110 2PY 0.06367 0.20261 0.00019 0.00000 0.01391 111 2PZ 0.00001 -0.00002 0.00371 0.00150 0.00000 112 3S 0.00131 -0.00139 1.47830 0.84501 0.00082 113 3PX 0.00008 0.00001 -0.16285 0.00622 -0.00008 114 3PY 0.55725 1.21861 0.00096 -0.00017 0.18475 115 3PZ -0.00011 0.00033 -0.37019 -0.17775 -0.00030 116 4XX -0.00002 0.00017 -0.23588 0.00803 -0.00002 117 4YY 0.00001 -0.00010 0.17143 -0.04024 -0.00004 118 4ZZ -0.00003 -0.00001 0.03115 0.03372 0.00006 119 4XY 0.03170 0.13714 0.00012 -0.00006 0.02977 120 4XZ 0.00003 -0.00012 0.13734 -0.10837 -0.00012 121 4YZ -0.13827 -0.15927 -0.00005 -0.00009 -0.02528 122 16 C 1S 0.02563 0.00948 -0.00970 -0.00084 0.01112 123 2S 0.35174 -0.21887 -0.22795 -0.05565 0.43044 124 2PX -0.03985 -0.04203 -0.06784 -0.08553 0.15571 125 2PY -0.01676 -0.00716 0.03192 0.04347 -0.06696 126 2PZ 0.11163 -0.13207 -0.11023 0.07876 0.05170 127 3S -1.89479 0.81368 0.30378 0.12237 -1.17102 128 3PX 0.59006 -0.81759 -0.07518 0.22857 -0.18344 129 3PY -1.30851 -0.55845 -0.00499 -0.15229 -0.37573 130 3PZ -0.67557 1.35939 0.26719 -0.21919 -0.27979 131 4XX 0.12569 0.07865 -0.15449 0.20381 -0.06889 132 4YY -0.01034 -0.00528 0.00758 0.02279 -0.01298 133 4ZZ -0.09123 -0.00588 0.08746 -0.24578 0.08001 134 4XY 0.02493 0.01086 0.24770 0.05590 0.02251 135 4XZ -0.04615 -0.02114 0.11894 0.01127 -0.06146 136 4YZ 0.00470 0.00068 0.02409 0.07457 0.00734 137 17 C 1S -0.02564 -0.00947 -0.00971 -0.00081 -0.01112 138 2S -0.35200 0.21926 -0.22747 -0.05492 -0.43055 139 2PX 0.03970 0.04215 -0.06771 -0.08531 -0.15592 140 2PY -0.01686 -0.00700 -0.03190 -0.04330 -0.06705 141 2PZ -0.11163 0.13235 -0.10995 0.07894 -0.05161 142 3S 1.89500 -0.81416 0.30236 0.12042 1.17130 143 3PX -0.58926 0.81743 -0.07422 0.22840 0.18382 144 3PY -1.30820 -0.55880 0.00399 0.15280 -0.37544 145 3PZ 0.67503 -1.35976 0.26494 -0.22029 0.27935 146 4XX -0.12579 -0.07843 -0.15461 0.20368 0.06937 147 4YY 0.01036 0.00526 0.00762 0.02279 0.01302 148 4ZZ 0.09125 0.00575 0.08746 -0.24564 -0.08057 149 4XY 0.02495 0.01116 -0.24772 -0.05592 0.02223 150 4XZ 0.04614 0.02096 0.11897 0.01117 0.06154 151 4YZ 0.00480 0.00070 -0.02411 -0.07455 0.00703 152 18 H 1S -0.00009 0.00002 -0.00076 -0.07503 -0.00005 153 2S -0.00014 0.00010 -0.13073 -0.10646 -0.00008 154 19 H 1S -0.19088 0.11388 0.10668 -0.01361 -0.02708 155 2S -0.28822 0.20309 0.01928 -0.17480 -0.02190 156 20 H 1S 0.19075 -0.11394 0.10652 -0.01372 0.02707 157 2S 0.28774 -0.20306 0.01895 -0.17501 0.02155 158 21 H 1S -0.00017 0.00014 -0.15802 -0.12197 -0.00015 159 2S -0.00018 0.00035 -0.42795 -0.09784 -0.00014 160 22 O 1S 0.01588 0.00310 0.02312 0.00413 0.00570 161 2S 0.08219 0.05046 0.16098 0.03007 0.03196 162 2PX -0.29900 -0.40001 -0.13433 -0.09168 -0.05724 163 2PY -0.01168 -0.20438 0.03456 0.00214 -0.00028 164 2PZ -0.07399 0.22284 -0.06880 -0.01156 0.00959 165 3S -0.80740 0.25549 -0.83249 -0.12484 -0.28181 166 3PX 0.54495 1.41835 0.30995 0.27687 0.10569 167 3PY 0.26591 0.56903 0.09608 0.04472 0.07861 168 3PZ 0.05047 -0.70331 0.10751 0.09049 -0.02496 169 4XX 0.09919 0.02025 0.20362 -0.15964 -0.04840 170 4YY 0.03575 0.10550 -0.14803 0.01976 0.02452 171 4ZZ -0.03114 -0.08098 0.14067 0.16719 0.06229 172 4XY 0.07220 0.05376 0.10633 0.07785 0.06261 173 4XZ 0.09983 -0.01103 0.03851 -0.05979 0.01870 174 4YZ 0.03435 0.00589 -0.09227 0.11406 0.03464 175 23 O 1S -0.01589 -0.00313 0.02311 0.00415 -0.00569 176 2S -0.08240 -0.05061 0.16076 0.03015 -0.03190 177 2PX 0.29875 0.40014 -0.13368 -0.09176 0.05703 178 2PY -0.01177 -0.20411 -0.03495 -0.00221 -0.00028 179 2PZ 0.07414 -0.22280 -0.06913 -0.01151 -0.00972 180 3S 0.80770 -0.25435 -0.83264 -0.12566 0.28156 181 3PX -0.54432 -1.41882 0.30769 0.27694 -0.10507 182 3PY 0.26600 0.56877 -0.09497 -0.04474 0.07851 183 3PZ -0.05091 0.70342 0.10855 0.09035 0.02540 184 4XX -0.09918 -0.02056 0.20362 -0.15975 0.04799 185 4YY -0.03586 -0.10520 -0.14830 0.01980 -0.02451 186 4ZZ 0.03113 0.08079 0.14076 0.16737 -0.06182 187 4XY 0.07220 0.05386 -0.10622 -0.07795 0.06240 188 4XZ -0.09977 0.01092 0.03863 -0.05976 -0.01886 189 4YZ 0.03443 0.00572 0.09223 -0.11403 0.03435 121 122 123 124 125 V V V V V Eigenvalues -- 1.44138 1.46296 1.48671 1.53312 1.56402 1 1 C 1S -0.01083 -0.04231 -0.00029 -0.01460 0.02196 2 2S -0.09112 -0.48601 0.14097 -0.06213 0.41691 3 2PX 0.03345 0.06881 -0.13454 0.03965 -0.07293 4 2PY 0.08532 -0.04519 0.02374 -0.03546 -0.06148 5 2PZ 0.06355 0.06729 -0.02479 0.01697 -0.04963 6 3S 0.16620 1.73927 0.21999 0.14431 -1.51449 7 3PX 0.13949 0.09144 0.04119 -0.67321 -0.29098 8 3PY -0.35191 0.33679 -0.46039 0.54008 0.83675 9 3PZ -0.42391 -0.09674 0.35672 0.51669 0.25068 10 4XX 0.04853 -0.13965 -0.10984 -0.02543 -0.00796 11 4YY 0.08153 0.01957 0.02657 -0.00026 -0.01445 12 4ZZ -0.14016 0.07074 0.06688 0.01341 -0.00669 13 4XY 0.13867 0.18318 -0.12835 0.03932 -0.08331 14 4XZ -0.10015 -0.10606 0.06127 0.05445 -0.08758 15 4YZ -0.01120 0.16326 -0.02045 -0.03380 -0.07282 16 2 H 1S -0.02412 -0.24033 0.04449 -0.18983 -0.06550 17 2S 0.15824 -0.32302 0.17326 -0.22277 -0.12626 18 3 C 1S -0.00268 0.00161 0.00073 0.00375 -0.00232 19 2S -0.00566 -0.17464 0.16667 -0.13251 0.11580 20 2PX 0.07814 -0.07077 -0.03925 0.04428 -0.05904 21 2PY -0.04390 0.08791 -0.00477 0.07028 -0.02253 22 2PZ 0.03111 0.13654 -0.06159 0.19850 -0.01848 23 3S 0.38222 -0.40454 -0.87191 -0.51697 0.51890 24 3PX -0.17754 0.07270 -0.38809 0.20637 0.36478 25 3PY 0.41808 -0.51620 0.28293 -0.59076 -0.27705 26 3PZ 0.15094 -0.20494 0.86945 -0.27072 -0.39042 27 4XX -0.14190 -0.03434 0.01580 -0.09009 -0.08221 28 4YY 0.01127 0.00708 0.00376 -0.06485 -0.00019 29 4ZZ 0.14465 0.02621 -0.04307 0.18475 0.05841 30 4XY -0.04873 -0.24107 0.02051 0.40932 -0.02209 31 4XZ 0.18517 0.06307 -0.10541 0.04762 -0.03140 32 4YZ 0.05618 -0.00902 -0.02360 0.26779 -0.01023 33 4 H 1S -0.17141 0.07856 -0.16804 0.07811 0.04507 34 2S -0.16485 0.23301 -0.28786 0.28741 0.17443 35 5 C 1S -0.00272 0.00163 -0.00072 0.00376 0.00232 36 2S -0.00639 -0.17438 -0.16649 -0.13237 -0.11573 37 2PX 0.07799 -0.07058 0.03934 0.04429 0.05909 38 2PY 0.04391 -0.08797 -0.00471 -0.07029 -0.02246 39 2PZ 0.03118 0.13650 0.06151 0.19843 0.01848 40 3S 0.38657 -0.40588 0.87209 -0.51774 -0.51868 41 3PX -0.17638 0.07219 0.38808 0.20584 -0.36492 42 3PY -0.41548 0.51439 0.28289 0.59066 -0.27751 43 3PZ 0.14886 -0.20450 -0.86930 -0.26976 0.39042 44 4XX -0.14185 -0.03454 -0.01588 -0.08991 0.08215 45 4YY 0.01131 0.00715 -0.00376 -0.06491 0.00012 46 4ZZ 0.14454 0.02638 0.04314 0.18462 -0.05828 47 4XY 0.04867 0.24106 0.02006 -0.40938 -0.02203 48 4XZ 0.18506 0.06333 0.10538 0.04753 0.03155 49 4YZ -0.05615 0.00900 -0.02368 -0.26779 -0.01018 50 6 H 1S -0.17103 0.07837 0.16803 0.07798 -0.04514 51 2S -0.16408 0.23266 0.28773 0.28714 -0.17454 52 7 C 1S -0.01082 -0.04230 0.00031 -0.01461 -0.02193 53 2S -0.09089 -0.48599 -0.14054 -0.06222 -0.41649 54 2PX 0.03348 0.06895 0.13446 0.03961 0.07287 55 2PY -0.08527 0.04520 0.02376 0.03546 -0.06152 56 2PZ 0.06335 0.06747 0.02473 0.01702 0.04957 57 3S 0.16398 1.73962 -0.22141 0.14522 1.51333 58 3PX 0.13895 0.09188 -0.04151 -0.67305 0.29124 59 3PY 0.35032 -0.33631 -0.46050 -0.53985 0.83729 60 3PZ -0.42311 -0.09814 -0.35659 0.51666 -0.25039 61 4XX 0.04850 -0.13945 0.10994 -0.02556 0.00798 62 4YY 0.08143 0.01965 -0.02662 -0.00029 0.01451 63 4ZZ -0.14007 0.07054 -0.06692 0.01357 0.00663 64 4XY -0.13853 -0.18348 -0.12817 -0.03930 -0.08350 65 4XZ -0.10015 -0.10613 -0.06117 0.05455 0.08749 66 4YZ 0.01112 -0.16329 -0.02028 0.03375 -0.07279 67 8 H 1S -0.02428 -0.24026 -0.04441 -0.18982 0.06575 68 2S 0.15785 -0.32290 -0.17320 -0.22270 0.12660 69 9 C 1S 0.00353 0.03312 -0.01580 -0.01336 -0.03624 70 2S -0.11453 0.38825 -0.20451 -0.17971 -0.45631 71 2PX 0.07351 0.02907 -0.01036 -0.04528 -0.07833 72 2PY 0.04552 -0.03215 -0.00600 0.05141 -0.04421 73 2PZ -0.07009 0.03223 -0.05648 0.09621 -0.00776 74 3S -0.30267 -1.21710 0.52274 0.88513 2.30695 75 3PX 0.07126 0.05317 0.12643 -0.23128 0.02661 76 3PY -0.16061 -0.32865 0.15366 0.14680 -0.25820 77 3PZ 0.04703 -0.26547 0.23795 0.04783 0.35532 78 4XX -0.05400 0.20162 -0.01911 -0.00395 -0.06811 79 4YY 0.00682 0.03589 -0.01412 0.05402 0.00590 80 4ZZ 0.05484 -0.19903 0.00888 -0.05589 0.03922 81 4XY 0.08461 -0.17029 0.01879 -0.15772 -0.02877 82 4XZ 0.03518 -0.03492 -0.02772 0.13539 -0.05156 83 4YZ 0.06335 -0.19535 -0.03703 0.05829 0.03350 84 10 C 1S 0.00352 0.03315 0.01576 -0.01336 0.03624 85 2S -0.11463 0.38863 0.20400 -0.17965 0.45633 86 2PX 0.07361 0.02895 0.01035 -0.04528 0.07825 87 2PY -0.04550 0.03213 -0.00611 -0.05145 -0.04419 88 2PZ -0.06990 0.03217 0.05647 0.09617 0.00769 89 3S -0.30116 -1.21878 -0.52121 0.88466 -2.30687 90 3PX 0.06986 0.05417 -0.12664 -0.23080 -0.02663 91 3PY 0.16045 0.32905 0.15349 -0.14694 -0.25824 92 3PZ 0.04651 -0.26517 -0.23751 0.04815 -0.35537 93 4XX -0.05384 0.20152 0.01895 -0.00391 0.06819 94 4YY 0.00683 0.03583 0.01411 0.05405 -0.00590 95 4ZZ 0.05469 -0.19884 -0.00874 -0.05597 -0.03929 96 4XY -0.08464 0.17031 0.01865 0.15767 -0.02861 97 4XZ 0.03510 -0.03494 0.02782 0.13541 0.05158 98 4YZ -0.06331 0.19534 -0.03721 -0.05819 0.03355 99 11 H 1S 0.02570 0.12206 -0.02478 -0.05455 -0.07936 100 2S 0.06291 0.09172 0.00475 -0.14057 -0.19872 101 12 H 1S -0.02708 0.16912 0.10060 -0.00148 0.13340 102 2S 0.02058 0.16206 0.18077 -0.01093 0.27904 103 13 H 1S 0.02548 0.12230 0.02465 -0.05442 0.07931 104 2S 0.06247 0.09203 -0.00484 -0.14048 0.19882 105 14 H 1S -0.02722 0.16915 -0.10081 -0.00139 -0.13336 106 2S 0.02021 0.16223 -0.18092 -0.01081 -0.27916 107 15 C 1S -0.01053 -0.02738 0.00001 -0.02247 0.00002 108 2S -0.19071 -0.35433 0.00009 -0.27301 0.00021 109 2PX -0.00544 0.03575 0.00001 0.02012 -0.00005 110 2PY 0.00005 -0.00013 -0.11156 -0.00005 -0.10505 111 2PZ -0.03038 -0.03278 -0.00006 -0.03924 0.00004 112 3S 0.72452 1.57309 0.00003 1.26168 -0.00114 113 3PX 0.29741 0.24146 0.00013 0.27751 -0.00021 114 3PY 0.00031 -0.00048 -0.38334 -0.00016 -0.20265 115 3PZ 0.30840 0.08594 0.00006 0.16487 -0.00015 116 4XX 0.03049 -0.01188 0.00001 0.00902 0.00000 117 4YY 0.05468 0.04020 0.00003 0.01872 -0.00005 118 4ZZ -0.08913 -0.02027 -0.00004 -0.01481 0.00001 119 4XY 0.00005 -0.00017 -0.23497 -0.00001 0.06809 120 4XZ 0.06497 -0.01300 0.00003 -0.01880 -0.00004 121 4YZ 0.00001 -0.00017 -0.45724 0.00012 0.21606 122 16 C 1S 0.00940 0.01921 -0.00282 0.01315 0.01256 123 2S 0.16105 0.27569 -0.12835 0.33375 -0.03095 124 2PX 0.10352 0.06920 -0.01697 0.10647 -0.04724 125 2PY 0.01871 0.00383 0.04241 -0.03993 0.00230 126 2PZ 0.07025 0.06899 -0.05211 0.06967 0.04361 127 3S -0.41551 -0.81427 1.21077 -0.77927 0.89365 128 3PX -0.04843 0.02192 -0.33535 -0.07997 -1.05630 129 3PY 0.07507 0.27937 0.99053 0.31522 -0.25693 130 3PZ -0.12801 -0.24022 0.70356 -0.15195 0.30001 131 4XX -0.18098 0.01190 -0.06956 0.01375 -0.00219 132 4YY 0.04362 0.05875 0.01655 0.05107 -0.00544 133 4ZZ 0.12273 -0.08200 0.08192 -0.09643 0.08957 134 4XY -0.25757 -0.01930 0.04617 -0.00806 -0.00910 135 4XZ -0.09082 0.02215 0.01313 -0.01925 -0.01461 136 4YZ -0.20765 0.03242 0.03879 0.04751 -0.03623 137 17 C 1S 0.00940 0.01924 0.00280 0.01316 -0.01259 138 2S 0.16083 0.27608 0.12818 0.33376 0.03062 139 2PX 0.10337 0.06928 0.01698 0.10646 0.04721 140 2PY -0.01877 -0.00375 0.04251 0.03990 0.00223 141 2PZ 0.07026 0.06901 0.05204 0.06966 -0.04366 142 3S -0.41494 -0.81639 -1.21057 -0.77929 -0.89222 143 3PX -0.04815 0.02191 0.33514 -0.07996 1.05641 144 3PY -0.07554 -0.27771 0.99026 -0.31484 -0.25617 145 3PZ -0.12814 -0.24074 -0.70309 -0.15186 -0.29991 146 4XX -0.18092 0.01189 0.06937 0.01368 0.00218 147 4YY 0.04356 0.05872 -0.01660 0.05107 0.00543 148 4ZZ 0.12274 -0.08196 -0.08171 -0.09636 -0.08959 149 4XY 0.25761 0.01930 0.04607 0.00801 -0.00913 150 4XZ -0.09077 0.02210 -0.01314 -0.01927 0.01449 151 4YZ 0.20764 -0.03237 0.03878 -0.04747 -0.03628 152 18 H 1S -0.08124 -0.15995 0.00007 -0.15877 0.00012 153 2S -0.17401 -0.25739 -0.00003 -0.22701 0.00020 154 19 H 1S 0.06386 0.13135 0.18103 0.10267 -0.01992 155 2S -0.01678 0.03546 0.29862 0.14039 -0.07216 156 20 H 1S 0.06393 0.13119 -0.18098 0.10266 0.01963 157 2S -0.01684 0.03515 -0.29837 0.14023 0.07184 158 21 H 1S 0.02375 -0.11268 0.00004 -0.07466 0.00010 159 2S 0.02666 -0.10833 0.00004 -0.02890 0.00003 160 22 O 1S -0.00034 0.00208 -0.02348 0.00648 -0.05016 161 2S 0.02729 0.05444 -0.35241 0.12009 -0.92066 162 2PX 0.00317 -0.07249 0.02431 -0.02798 -0.09147 163 2PY -0.02793 -0.06618 0.11388 -0.04327 0.15003 164 2PZ 0.10097 0.06314 -0.09471 0.06288 0.11088 165 3S -0.09104 -0.14548 1.13662 -0.31237 2.50761 166 3PX 0.10276 0.45850 -0.01277 0.28618 0.39416 167 3PY 0.13837 0.28359 -0.45168 0.26369 -0.50072 168 3PZ -0.37433 -0.27354 0.29409 -0.23736 -0.52195 169 4XX 0.16961 -0.02407 -0.02130 -0.02788 -0.35079 170 4YY 0.02410 -0.00757 -0.17678 0.02930 -0.34547 171 4ZZ -0.18455 0.07024 -0.08320 0.08718 0.02107 172 4XY -0.06179 0.05502 0.10289 0.04252 -0.03631 173 4XZ 0.04290 -0.02499 0.15601 -0.04491 0.13223 174 4YZ -0.10328 0.01761 0.29777 0.03479 -0.18501 175 23 O 1S -0.00035 0.00211 0.02350 0.00649 0.05014 176 2S 0.02711 0.05486 0.35260 0.12004 0.92044 177 2PX 0.00329 -0.07265 -0.02432 -0.02808 0.09155 178 2PY 0.02784 0.06633 0.11390 0.04326 0.14984 179 2PZ 0.10090 0.06334 0.09468 0.06292 -0.11100 180 3S -0.09058 -0.14694 -1.13740 -0.31241 -2.50704 181 3PX 0.10230 0.45908 0.01267 0.28661 -0.39471 182 3PY -0.13800 -0.28432 -0.45192 -0.26382 -0.50001 183 3PZ -0.37413 -0.27416 -0.29413 -0.23748 0.52249 184 4XX 0.16964 -0.02415 0.02145 -0.02797 0.35072 185 4YY 0.02394 -0.00731 0.17681 0.02936 0.34543 186 4ZZ -0.18457 0.07040 0.08318 0.08719 -0.02116 187 4XY 0.06184 -0.05501 0.10295 -0.04261 -0.03624 188 4XZ 0.04290 -0.02513 -0.15600 -0.04484 -0.13224 189 4YZ 0.10329 -0.01740 0.29786 -0.03496 -0.18502 126 127 128 129 130 V V V V V Eigenvalues -- 1.58411 1.62897 1.64409 1.67972 1.73247 1 1 C 1S -0.05599 0.00151 0.03656 0.02161 -0.01408 2 2S -0.71905 -0.05921 0.54481 0.14644 -0.12289 3 2PX 0.06367 -0.06382 -0.03485 -0.07053 0.00252 4 2PY -0.01490 0.02042 0.01500 0.02108 0.09605 5 2PZ 0.08755 0.10280 -0.06342 0.00043 -0.03744 6 3S 2.36875 1.38359 -3.02856 -0.58701 0.45594 7 3PX -0.06862 0.14282 0.02364 -0.08761 0.07071 8 3PY 0.03154 -1.03964 0.96371 -0.45628 -0.74512 9 3PZ -0.79608 0.09248 0.02282 0.20422 -0.02546 10 4XX 0.09340 -0.13616 0.09541 0.02997 0.01164 11 4YY -0.07412 0.01162 0.06451 -0.09214 0.01318 12 4ZZ -0.07260 0.14078 -0.16994 0.09680 -0.03436 13 4XY -0.16173 -0.11947 0.11189 -0.02554 0.08330 14 4XZ 0.06439 0.16380 -0.22862 0.04369 0.05372 15 4YZ -0.11111 -0.04835 -0.01788 0.06225 -0.16058 16 2 H 1S -0.29099 0.08855 0.05418 0.24715 0.06042 17 2S -0.27488 0.25815 -0.03582 0.26000 0.32750 18 3 C 1S -0.00059 0.02159 -0.02048 0.00959 -0.00545 19 2S 0.04592 0.48671 -0.38929 0.08370 -0.06773 20 2PX -0.03392 0.00537 0.01781 -0.04107 -0.06336 21 2PY -0.00411 -0.02632 0.00991 -0.02518 -0.09800 22 2PZ -0.00606 -0.11273 0.08264 -0.04953 0.11195 23 3S -0.09960 -2.72182 2.47016 -0.22022 0.02278 24 3PX 0.00464 -0.85691 0.57639 0.06378 -0.08510 25 3PY 0.06312 1.27679 -0.53984 0.09936 0.34397 26 3PZ 0.21802 1.93283 -1.67360 0.14675 0.17943 27 4XX 0.01882 0.01231 -0.10243 0.12555 0.09061 28 4YY 0.03278 0.00943 -0.01713 0.06426 -0.12722 29 4ZZ -0.05572 -0.05230 0.12336 -0.19006 0.04834 30 4XY -0.03346 0.07340 -0.08504 -0.01832 -0.08638 31 4XZ -0.10119 -0.14820 0.17418 -0.11087 -0.20236 32 4YZ 0.02180 -0.03332 0.02880 -0.09156 -0.02988 33 4 H 1S -0.06993 -0.32716 0.15578 0.06297 -0.20944 34 2S -0.06510 -0.66245 0.41809 -0.04265 -0.09389 35 5 C 1S -0.00060 -0.02159 0.02049 0.00958 -0.00548 36 2S 0.04570 -0.48670 0.38955 0.08328 -0.06784 37 2PX -0.03392 -0.00532 -0.01786 -0.04102 -0.06344 38 2PY 0.00407 -0.02635 0.01001 0.02516 0.09806 39 2PZ -0.00601 0.11268 -0.08276 -0.04941 0.11186 40 3S -0.09899 2.72228 -2.47058 -0.21861 0.02551 41 3PX 0.00495 0.85675 -0.57650 0.06398 -0.08442 42 3PY -0.06252 1.27733 -0.54069 -0.09853 -0.34416 43 3PZ 0.21734 -1.93300 1.67413 0.14594 0.17731 44 4XX 0.01886 -0.01239 0.10250 0.12553 0.09066 45 4YY 0.03279 -0.00943 0.01719 0.06423 -0.12716 46 4ZZ -0.05574 0.05235 -0.12351 -0.18999 0.04826 47 4XY 0.03349 0.07327 -0.08481 0.01844 0.08635 48 4XZ -0.10111 0.14826 -0.17426 -0.11075 -0.20238 49 4YZ -0.02183 -0.03322 0.02890 0.09159 0.02981 50 6 H 1S -0.06974 0.32728 -0.15586 0.06309 -0.20926 51 2S -0.06478 0.66252 -0.41837 -0.04241 -0.09343 52 7 C 1S -0.05599 -0.00148 -0.03655 0.02161 -0.01403 53 2S -0.71919 0.05974 -0.54484 0.14649 -0.12189 54 2PX 0.06376 0.06382 0.03475 -0.07056 0.00267 55 2PY 0.01487 0.02052 0.01490 -0.02115 -0.09571 56 2PZ 0.08744 -0.10289 0.06340 0.00043 -0.03777 57 3S 2.36904 -1.38525 3.02885 -0.58821 0.45443 58 3PX -0.06852 -0.14262 -0.02352 -0.08774 0.07167 59 3PY -0.03120 -1.04042 0.96490 0.45589 0.74365 60 3PZ -0.79594 -0.09245 -0.02266 0.20469 -0.02694 61 4XX 0.09345 0.13613 -0.09540 0.02996 0.01176 62 4YY -0.07413 -0.01163 -0.06453 -0.09212 0.01315 63 4ZZ -0.07262 -0.14075 0.16993 0.09673 -0.03436 64 4XY 0.16168 -0.11949 0.11194 0.02546 -0.08314 65 4XZ 0.06436 -0.16384 0.22862 0.04350 0.05373 66 4YZ 0.11104 -0.04834 -0.01786 -0.06228 0.16044 67 8 H 1S -0.29095 -0.08851 -0.05392 0.24721 0.06019 68 2S -0.27487 -0.25828 0.03628 0.26004 0.32711 69 9 C 1S 0.02929 -0.01383 -0.03124 -0.01083 0.01251 70 2S 0.34019 -0.17153 -0.39341 -0.13447 0.14252 71 2PX 0.06269 -0.00326 -0.01366 -0.00128 -0.05924 72 2PY -0.00892 0.01629 -0.02867 -0.06718 0.04605 73 2PZ -0.01447 -0.08037 0.02477 0.02397 0.07936 74 3S -1.52382 -0.04065 2.13301 0.56092 -0.48998 75 3PX 0.34043 0.52564 -0.51540 -0.03108 0.18307 76 3PY -0.44521 0.04191 -0.31567 0.34583 -0.00153 77 3PZ -0.20551 0.32668 0.07596 0.02795 -0.27877 78 4XX -0.11343 -0.01159 -0.02939 -0.00063 -0.07464 79 4YY 0.00910 -0.01782 0.01849 -0.03730 0.19560 80 4ZZ 0.14083 0.01799 0.00717 0.02361 -0.11019 81 4XY 0.23735 0.01245 -0.01325 -0.14291 -0.13337 82 4XZ -0.04409 0.03693 -0.03746 0.11647 0.20840 83 4YZ 0.02307 -0.05952 0.10132 0.19859 0.05987 84 10 C 1S 0.02935 0.01381 0.03125 -0.01088 0.01278 85 2S 0.34088 0.17128 0.39350 -0.13517 0.14599 86 2PX 0.06273 0.00323 0.01368 -0.00119 -0.05969 87 2PY 0.00890 0.01616 -0.02853 0.06721 -0.04617 88 2PZ -0.01439 0.08038 -0.02484 0.02397 0.07943 89 3S -1.52633 0.04158 -2.13344 0.56350 -0.50108 90 3PX 0.33996 -0.52588 0.51558 -0.03160 0.18470 91 3PY 0.44470 0.04200 -0.31584 -0.34535 -0.00060 92 3PZ -0.20603 -0.32625 -0.07627 0.02786 -0.27861 93 4XX -0.11333 0.01158 0.02936 -0.00056 -0.07467 94 4YY 0.00909 0.01788 -0.01861 -0.03717 0.19559 95 4ZZ 0.14080 -0.01806 -0.00702 0.02338 -0.11000 96 4XY -0.23739 0.01242 -0.01319 0.14295 0.13307 97 4XZ -0.04407 -0.03696 0.03748 0.11654 0.20816 98 4YZ -0.02310 -0.05945 0.10119 -0.19867 -0.05967 99 11 H 1S 0.14518 0.03881 -0.18395 -0.00295 0.05761 100 2S 0.06349 0.12573 -0.15293 -0.12004 -0.08491 101 12 H 1S 0.06037 0.18501 0.02846 -0.06310 0.06116 102 2S 0.16039 0.21091 0.02974 -0.07907 0.02395 103 13 H 1S 0.14530 -0.03887 0.18398 -0.00319 0.05866 104 2S 0.06354 -0.12567 0.15291 -0.12021 -0.08400 105 14 H 1S 0.06009 -0.18510 -0.02843 -0.06300 0.06032 106 2S 0.16005 -0.21099 -0.02980 -0.07904 0.02378 107 15 C 1S -0.04643 0.00002 0.00000 -0.03927 0.02827 108 2S -0.53516 0.00029 -0.00006 -0.51792 0.45791 109 2PX 0.09184 -0.00002 0.00004 0.11904 -0.03053 110 2PY -0.00007 -0.04587 -0.14152 -0.00004 0.00008 111 2PZ -0.04863 0.00003 -0.00004 -0.08677 0.00217 112 3S 2.74951 -0.00108 0.00089 2.87730 -1.93070 113 3PX 0.45528 -0.00021 0.00029 0.75728 -0.55776 114 3PY -0.00013 -0.22075 -0.48673 0.00005 0.00007 115 3PZ 0.07338 -0.00001 0.00003 0.25154 0.35480 116 4XX -0.01612 0.00001 0.00002 -0.07950 -0.06669 117 4YY 0.11199 -0.00006 0.00004 0.20611 -0.07568 118 4ZZ -0.05335 0.00005 -0.00004 -0.10382 0.13775 119 4XY 0.00001 -0.02182 -0.16973 0.00001 -0.00008 120 4XZ 0.07379 -0.00003 -0.00003 -0.02863 0.16593 121 4YZ 0.00020 0.10845 -0.09388 0.00005 -0.00006 122 16 C 1S 0.04065 0.00844 0.02733 0.00899 0.01828 123 2S 0.52695 0.22185 0.21618 -0.04888 0.22385 124 2PX 0.01806 0.09469 0.05085 -0.00763 0.06121 125 2PY -0.07979 -0.01183 -0.09693 -0.05749 0.08130 126 2PZ 0.01392 0.10759 -0.02681 -0.00433 0.04741 127 3S -2.00397 -0.73753 -0.54059 -0.26813 -0.77106 128 3PX 0.05160 -0.04285 -0.48797 -0.08007 0.16939 129 3PY 0.95984 -0.15167 0.97699 0.43082 0.08434 130 3PZ -0.23808 -0.08389 0.66892 0.34586 -0.28589 131 4XX -0.07793 0.23527 0.16365 0.13947 0.05905 132 4YY 0.00150 0.01018 -0.00342 -0.02882 -0.03141 133 4ZZ 0.10221 -0.25189 -0.09961 -0.07166 0.01773 134 4XY 0.10238 -0.03033 -0.07161 -0.24321 -0.13862 135 4XZ 0.07983 0.00444 0.10582 0.15813 0.14885 136 4YZ 0.10896 0.08453 0.11820 -0.13204 -0.05644 137 17 C 1S 0.04067 -0.00847 -0.02735 0.00901 0.01838 138 2S 0.52699 -0.22225 -0.21660 -0.04866 0.22519 139 2PX 0.01801 -0.09472 -0.05093 -0.00766 0.06156 140 2PY 0.07985 -0.01181 -0.09682 0.05760 -0.08120 141 2PZ 0.01385 -0.10762 0.02682 -0.00434 0.04728 142 3S -2.00442 0.73856 0.54104 -0.26961 -0.77600 143 3PX 0.05221 0.04271 0.48786 -0.07937 0.16691 144 3PY -0.96034 -0.15141 0.97665 -0.43095 -0.08278 145 3PZ -0.23806 0.08417 -0.66853 0.34565 -0.28434 146 4XX -0.07794 -0.23524 -0.16369 0.13951 0.05909 147 4YY 0.00153 -0.01020 0.00339 -0.02890 -0.03147 148 4ZZ 0.10218 0.25185 0.09968 -0.07161 0.01779 149 4XY -0.10240 -0.03040 -0.07158 0.24319 0.13854 150 4XZ 0.07984 -0.00444 -0.10578 0.15826 0.14879 151 4YZ -0.10895 0.08465 0.11837 0.13198 0.05614 152 18 H 1S -0.25241 0.00006 -0.00007 -0.26950 0.06836 153 2S -0.34880 0.00016 -0.00011 -0.46005 0.09345 154 19 H 1S 0.27288 0.11784 0.34754 0.22626 0.09158 155 2S 0.37664 -0.01262 0.64738 0.30338 0.03739 156 20 H 1S 0.27291 -0.11788 -0.34737 0.22637 0.09212 157 2S 0.37684 0.01255 -0.64725 0.30354 0.03828 158 21 H 1S -0.23811 0.00008 -0.00003 -0.08384 0.08214 159 2S -0.20606 0.00007 -0.00001 -0.06577 0.19706 160 22 O 1S 0.00411 -0.00373 -0.00926 0.04056 -0.04796 161 2S 0.02531 -0.00724 -0.04913 0.59334 -0.58764 162 2PX -0.15429 -0.00054 0.04814 -0.00244 0.00421 163 2PY -0.13996 -0.03815 -0.00209 -0.14678 0.00919 164 2PZ 0.16768 -0.06129 -0.08890 0.04745 0.02367 165 3S -0.07973 0.03045 0.34785 -1.93918 2.11462 166 3PX 0.89336 -0.17085 -0.36399 0.33548 0.07031 167 3PY 0.64916 -0.01091 -0.26554 0.87762 -0.54065 168 3PZ -0.67219 0.07638 0.31512 -0.34386 -0.17261 169 4XX 0.02992 0.25994 0.26352 0.16592 -0.14358 170 4YY -0.05171 -0.08080 -0.18155 0.18388 -0.29607 171 4ZZ 0.04482 -0.18978 -0.14453 0.09034 0.02481 172 4XY 0.03617 -0.10585 -0.01054 0.15152 0.00907 173 4XZ 0.02912 0.04054 -0.00410 -0.08151 0.22978 174 4YZ -0.07758 -0.23869 -0.04657 0.04702 -0.02476 175 23 O 1S 0.00415 0.00373 0.00930 0.04059 -0.04799 176 2S 0.02577 0.00712 0.04957 0.59387 -0.58817 177 2PX -0.15429 0.00060 -0.04820 -0.00235 0.00422 178 2PY 0.13997 -0.03823 -0.00201 0.14682 -0.00913 179 2PZ 0.16759 0.06124 0.08893 0.04742 0.02369 180 3S -0.08130 -0.03015 -0.34954 -1.94091 2.11646 181 3PX 0.89338 0.17033 0.36417 0.33510 0.07038 182 3PY -0.64939 -0.01052 -0.26620 -0.87781 0.54063 183 3PZ -0.67189 -0.07604 -0.31527 -0.34360 -0.17284 184 4XX 0.03011 -0.25996 -0.26332 0.16619 -0.14367 185 4YY -0.05154 0.08075 0.18169 0.18394 -0.29629 186 4ZZ 0.04481 0.18978 0.14452 0.09034 0.02481 187 4XY -0.03625 -0.10585 -0.01061 -0.15157 -0.00920 188 4XZ 0.02913 -0.04049 0.00405 -0.08162 0.22981 189 4YZ 0.07732 -0.23871 -0.04651 -0.04713 0.02493 131 132 133 134 135 V V V V V Eigenvalues -- 1.74683 1.75978 1.79222 1.85799 1.87084 1 1 C 1S -0.02756 -0.00159 -0.00857 -0.00399 0.00634 2 2S -0.50673 -0.31124 -0.28808 0.12738 0.07783 3 2PX -0.02884 -0.12856 0.01926 -0.03713 0.05602 4 2PY 0.13561 0.10975 0.10711 -0.05728 -0.05503 5 2PZ 0.13721 0.19051 0.03792 -0.05342 0.03723 6 3S 0.90648 0.57781 0.84830 0.51144 -0.12462 7 3PX -0.59680 0.21132 0.13597 0.30372 -0.29131 8 3PY -0.60139 -0.50056 -1.03583 -0.60016 -0.09682 9 3PZ 0.75380 -0.27292 0.06225 0.55129 0.11887 10 4XX -0.08691 -0.01730 0.03360 0.31122 0.15368 11 4YY -0.02220 0.01356 0.03349 -0.12835 -0.11030 12 4ZZ 0.06481 0.02212 -0.02835 -0.18724 0.02766 13 4XY 0.10233 -0.19868 -0.01995 -0.11420 0.17312 14 4XZ -0.03315 -0.10301 0.05339 0.12186 0.16757 15 4YZ -0.04972 0.17121 -0.10773 -0.39381 0.14885 16 2 H 1S 0.07132 0.01554 0.13119 0.16108 0.12818 17 2S 0.11373 0.14272 0.29865 0.17096 0.05945 18 3 C 1S 0.01711 -0.00411 0.00509 0.01770 0.01320 19 2S 0.11565 -0.13922 0.03877 0.01755 0.13333 20 2PX 0.01701 0.00707 -0.06266 -0.04294 0.03979 21 2PY 0.02530 0.09387 -0.10508 0.10322 -0.00094 22 2PZ 0.05619 0.04235 0.09028 0.05765 -0.08588 23 3S -1.47911 0.04831 -0.30204 -1.31331 -0.40965 24 3PX -0.20208 -0.11760 -0.17606 -0.30589 0.03005 25 3PY -0.12674 -0.01320 0.40565 0.53364 -0.15349 26 3PZ 0.93703 0.13483 0.47411 0.65209 0.07465 27 4XX -0.06288 -0.10225 0.04185 0.07358 0.26274 28 4YY -0.01028 0.14246 -0.04186 -0.13181 -0.03416 29 4ZZ 0.05544 -0.03619 0.03451 0.02407 -0.16872 30 4XY -0.04581 -0.02462 -0.16084 0.02952 0.04704 31 4XZ 0.01755 -0.00716 -0.18047 -0.11422 0.19648 32 4YZ 0.00330 0.15734 0.05017 0.03154 -0.03483 33 4 H 1S -0.04250 -0.12984 -0.27883 -0.15668 0.20276 34 2S -0.15344 -0.03040 -0.18379 -0.22005 0.02953 35 5 C 1S -0.01710 -0.00409 0.00506 -0.01770 0.01321 36 2S -0.11565 -0.13925 0.03848 -0.01735 0.13338 37 2PX -0.01679 0.00710 -0.06267 0.04294 0.03977 38 2PY 0.02494 -0.09384 0.10509 0.10322 0.00084 39 2PZ -0.05646 0.04245 0.09031 -0.05780 -0.08589 40 3S 1.47933 0.04783 -0.29958 1.31334 -0.41039 41 3PX 0.20213 -0.11728 -0.17552 0.30594 0.02986 42 3PY -0.12582 0.01409 -0.40541 0.53396 0.15359 43 3PZ -0.93729 0.13495 0.47245 -0.65218 0.07502 44 4XX 0.06248 -0.10236 0.04178 -0.07335 0.26275 45 4YY 0.01083 0.14255 -0.04177 0.13172 -0.03423 46 4ZZ -0.05566 -0.03616 0.03451 -0.02418 -0.16863 47 4XY -0.04609 0.02465 0.16090 0.02944 -0.04702 48 4XZ -0.01708 -0.00702 -0.18031 0.11441 0.19648 49 4YZ 0.00310 -0.15730 -0.05022 0.03166 0.03478 50 6 H 1S 0.04291 -0.12966 -0.27867 0.15689 0.20268 51 2S 0.15353 -0.03018 -0.18340 0.22014 0.02953 52 7 C 1S 0.02761 -0.00162 -0.00854 0.00401 0.00632 53 2S 0.50690 -0.31185 -0.28763 -0.12692 0.07765 54 2PX 0.02853 -0.12851 0.01930 0.03719 0.05605 55 2PY 0.13570 -0.10995 -0.10702 -0.05719 0.05500 56 2PZ -0.13692 0.19065 0.03780 0.05337 0.03718 57 3S -0.90779 0.57782 0.84671 -0.51268 -0.12354 58 3PX 0.59708 0.21006 0.13610 -0.30385 -0.29122 59 3PY -0.60218 0.50069 1.03491 -0.60076 0.09707 60 3PZ -0.75410 -0.27189 0.06160 -0.55117 0.11925 61 4XX 0.08679 -0.01756 0.03356 -0.31114 0.15385 62 4YY 0.02220 0.01360 0.03352 0.12847 -0.11019 63 4ZZ -0.06467 0.02226 -0.02833 0.18705 0.02742 64 4XY 0.10278 0.19842 0.01980 -0.11437 -0.17304 65 4XZ 0.03282 -0.10310 0.05329 -0.12158 0.16769 66 4YZ -0.05038 -0.17136 0.10758 -0.39392 -0.14873 67 8 H 1S -0.07132 0.01564 0.13112 -0.16111 0.12804 68 2S -0.11412 0.14266 0.29848 -0.17108 0.05949 69 9 C 1S -0.11689 0.00457 0.00945 -0.01411 -0.01520 70 2S -1.49999 0.23721 0.15231 0.09632 -0.08498 71 2PX 0.18797 0.05678 -0.02564 0.01530 0.03135 72 2PY -0.04750 -0.24755 -0.02930 -0.01914 -0.01978 73 2PZ -0.03924 -0.05324 0.02548 0.13112 0.00292 74 3S 4.81245 -0.54967 -0.55152 -0.18629 0.43909 75 3PX -0.56824 0.09814 0.19359 -0.70996 0.01554 76 3PY -0.93625 0.26790 0.12906 0.18656 0.18083 77 3PZ 0.05101 -0.07283 -0.26680 -1.21677 0.09548 78 4XX 0.06498 0.10218 -0.01107 -0.15451 0.13293 79 4YY 0.02910 -0.29920 0.10347 0.04348 -0.12661 80 4ZZ -0.14932 0.17295 -0.09476 0.09064 0.02243 81 4XY -0.12609 -0.23915 -0.20349 0.07314 0.09514 82 4XZ 0.12806 -0.01813 0.20946 0.25912 0.14032 83 4YZ 0.01841 0.27397 0.09721 0.24758 0.00535 84 10 C 1S 0.11685 0.00441 0.00953 0.01409 -0.01518 85 2S 1.49972 0.23511 0.15331 -0.09660 -0.08470 86 2PX -0.18772 0.05698 -0.02582 -0.01531 0.03136 87 2PY -0.04707 0.24766 0.02926 -0.01919 0.01973 88 2PZ 0.03896 -0.05327 0.02550 -0.13114 0.00300 89 3S -4.81133 -0.54250 -0.55441 0.18720 0.43808 90 3PX 0.56782 0.09755 0.19435 0.70982 0.01526 91 3PY -0.93671 -0.26660 -0.12944 0.18628 -0.18108 92 3PZ -0.05069 -0.07225 -0.26640 1.21697 0.09474 93 4XX -0.06473 0.10238 -0.01098 0.15446 0.13294 94 4YY -0.03008 -0.29899 0.10353 -0.04366 -0.12664 95 4ZZ 0.14997 0.17248 -0.09487 -0.09039 0.02245 96 4XY -0.12605 0.23947 0.20342 0.07300 -0.09533 97 4XZ -0.12860 -0.01791 0.20936 -0.25933 0.14033 98 4YZ 0.01812 -0.27409 -0.09706 0.24787 -0.00539 99 11 H 1S -0.40407 0.03267 0.01241 -0.32238 -0.07143 100 2S -0.36239 0.01730 -0.01086 -0.39736 -0.00897 101 12 H 1S 0.40023 0.02220 0.03409 -0.16978 -0.21866 102 2S 0.15289 0.02405 0.01202 -0.34450 -0.01563 103 13 H 1S 0.40390 0.03224 0.01277 0.32225 -0.07156 104 2S 0.36253 0.01696 -0.01042 0.39736 -0.00911 105 14 H 1S -0.40040 0.02283 0.03391 0.16969 -0.21879 106 2S -0.15298 0.02445 0.01215 0.34452 -0.01589 107 15 C 1S -0.00002 0.01560 -0.03395 0.00000 -0.01127 108 2S -0.00031 0.25336 -0.49579 -0.00004 -0.05477 109 2PX 0.00004 -0.02391 -0.06419 0.00002 -0.05201 110 2PY 0.04439 0.00002 0.00004 0.01422 0.00005 111 2PZ 0.00001 0.03618 0.02641 -0.00001 -0.00656 112 3S 0.00129 -1.19670 1.45804 0.00025 0.11937 113 3PX 0.00038 -0.39402 0.40127 0.00003 -0.05748 114 3PY 0.05368 0.00004 0.00008 0.01815 -0.00013 115 3PZ -0.00022 -0.03215 -0.66818 0.00000 -0.36457 116 4XX 0.00001 0.01832 0.27126 -0.00004 0.31752 117 4YY 0.00006 -0.10122 -0.13615 0.00003 -0.36033 118 4ZZ -0.00009 0.06941 -0.12675 0.00002 0.06375 119 4XY -0.02583 0.00004 0.00007 -0.00471 -0.00012 120 4XZ -0.00013 0.03448 -0.14749 0.00002 0.01385 121 4YZ -0.01354 0.00001 0.00001 -0.03400 0.00009 122 16 C 1S -0.03855 0.00800 0.00716 0.00382 0.01154 123 2S -0.55621 0.11300 0.08799 -0.02302 0.31132 124 2PX -0.15492 0.00032 -0.10893 -0.03032 -0.05044 125 2PY 0.04912 0.05794 0.01448 0.00059 -0.03035 126 2PZ 0.05746 0.03555 -0.01148 0.02131 0.14167 127 3S 1.88177 -0.22018 0.24279 -0.10257 -0.43643 128 3PX 1.14369 0.09446 -0.03493 0.33227 0.02877 129 3PY 0.39711 -0.13720 -0.36985 0.07284 0.07429 130 3PZ -0.78086 -0.28031 -0.07499 -0.45484 -0.11347 131 4XX -0.01408 -0.04511 -0.14419 -0.00166 -0.14891 132 4YY 0.00742 0.00744 0.06352 0.00628 0.10882 133 4ZZ -0.01677 0.04892 0.06602 0.00307 -0.00816 134 4XY -0.03404 0.02093 0.21706 -0.02316 0.11773 135 4XZ 0.01690 -0.00114 -0.15236 0.01288 0.13634 136 4YZ -0.13585 0.00442 -0.00251 -0.03482 -0.18404 137 17 C 1S 0.03852 0.00794 0.00717 -0.00382 0.01155 138 2S 0.55574 0.11213 0.08805 0.02298 0.31125 139 2PX 0.15477 0.00009 -0.10886 0.03033 -0.05040 140 2PY 0.04911 -0.05796 -0.01442 0.00058 0.03023 141 2PZ -0.05754 0.03559 -0.01158 -0.02131 0.14162 142 3S -1.88010 -0.21701 0.24316 0.10273 -0.43652 143 3PX -1.14366 0.09576 -0.03637 -0.33217 0.02902 144 3PY 0.39766 0.13620 0.36939 0.07281 -0.07445 145 3PZ 0.78127 -0.28111 -0.07374 0.45493 -0.11318 146 4XX 0.01415 -0.04513 -0.14414 0.00170 -0.14877 147 4YY -0.00745 0.00743 0.06352 -0.00634 0.10877 148 4ZZ 0.01672 0.04893 0.06604 -0.00304 -0.00823 149 4XY -0.03412 -0.02084 -0.21704 -0.02312 -0.11786 150 4XZ -0.01708 -0.00114 -0.15235 -0.01280 0.13649 151 4YZ -0.13596 -0.00424 0.00241 -0.03487 0.18410 152 18 H 1S -0.00007 0.08500 0.03391 -0.00003 0.02178 153 2S -0.00007 0.15231 0.08431 -0.00003 0.12605 154 19 H 1S -0.25702 -0.02441 -0.12269 -0.04771 0.19787 155 2S -0.50247 -0.15832 -0.11338 -0.14892 -0.00211 156 20 H 1S 0.25682 -0.02476 -0.12247 0.04772 0.19810 157 2S 0.50201 -0.15881 -0.11273 0.14886 -0.00205 158 21 H 1S -0.00002 0.03134 -0.22516 -0.00003 -0.27420 159 2S -0.00013 0.02021 -0.23230 -0.00001 -0.06026 160 22 O 1S 0.01119 -0.02493 0.02565 0.00808 -0.00435 161 2S 0.20920 -0.36525 0.30862 0.10262 -0.00585 162 2PX 0.00673 -0.02731 -0.04504 -0.00524 -0.02903 163 2PY 0.02173 0.02692 0.05003 0.00545 -0.03798 164 2PZ -0.01766 -0.01432 -0.04656 -0.00651 -0.04529 165 3S -0.73981 1.22208 -1.17262 -0.46668 0.14195 166 3PX -0.07002 0.01742 -0.01335 -0.09000 0.00314 167 3PY 0.01217 -0.38164 0.16817 0.03776 -0.01392 168 3PZ 0.10672 0.05554 0.26262 0.08070 0.13651 169 4XX 0.02152 -0.07612 0.07624 0.00467 -0.12428 170 4YY 0.09786 -0.13745 0.23753 0.04833 -0.00390 171 4ZZ 0.01853 -0.03025 -0.11709 0.01201 0.13945 172 4XY -0.04181 -0.04062 -0.16058 0.00208 -0.08480 173 4XZ -0.01890 0.11755 -0.15231 -0.01494 0.07292 174 4YZ 0.04705 -0.02202 -0.05539 0.01835 -0.08372 175 23 O 1S -0.01112 -0.02492 0.02562 -0.00807 -0.00433 176 2S -0.20837 -0.36506 0.30815 -0.10251 -0.00594 177 2PX -0.00670 -0.02725 -0.04508 0.00524 -0.02901 178 2PY 0.02175 -0.02695 -0.05006 0.00549 0.03775 179 2PZ 0.01764 -0.01436 -0.04652 0.00652 -0.04538 180 3S 0.73683 1.22158 -1.17099 0.46640 0.14172 181 3PX 0.06979 0.01720 -0.01309 0.09008 0.00313 182 3PY 0.01149 0.38177 -0.16785 0.03759 0.01412 183 3PZ -0.10651 0.05573 0.26242 -0.08078 0.13675 184 4XX -0.02134 -0.07611 0.07618 -0.00471 -0.12431 185 4YY -0.09743 -0.13739 0.23729 -0.04831 -0.00354 186 4ZZ -0.01854 -0.03019 -0.11711 -0.01193 0.13921 187 4XY -0.04185 0.04064 0.16054 0.00203 0.08489 188 4XZ 0.01859 0.11747 -0.15224 0.01492 0.07306 189 4YZ 0.04693 0.02195 0.05541 0.01834 0.08376 136 137 138 139 140 V V V V V Eigenvalues -- 1.89388 1.89861 1.94416 1.96129 1.96314 1 1 C 1S -0.00690 0.00067 -0.00366 0.03408 0.00115 2 2S -0.12307 -0.05083 -0.03542 0.51614 0.26767 3 2PX -0.02194 -0.00843 0.01682 -0.02777 0.01667 4 2PY 0.07390 -0.02282 -0.07936 -0.13116 -0.09249 5 2PZ -0.01197 -0.03472 0.09712 -0.04084 0.05887 6 3S 0.37374 -0.19358 0.29454 -1.65128 -0.43252 7 3PX 0.07909 0.02858 -0.11716 0.03701 -0.05210 8 3PY -0.10578 0.38758 -0.24204 -0.20806 0.16621 9 3PZ 0.15686 -0.23048 -0.29334 0.07712 -0.09627 10 4XX 0.01847 -0.15297 0.04389 0.08351 -0.01352 11 4YY 0.14068 -0.01460 -0.08334 -0.40767 0.04632 12 4ZZ -0.14419 0.12026 0.10784 0.26811 -0.00624 13 4XY -0.05833 -0.00344 0.18592 0.09288 0.06587 14 4XZ -0.02714 -0.17940 0.06302 -0.07158 0.10200 15 4YZ 0.01885 0.02771 0.23091 0.09927 0.08717 16 2 H 1S -0.13192 -0.03220 0.14788 0.55423 0.00057 17 2S 0.04542 -0.15033 0.05676 0.11573 -0.02045 18 3 C 1S -0.00167 -0.00994 0.00565 0.00070 -0.00325 19 2S 0.05049 -0.28380 -0.13714 0.03659 -0.01358 20 2PX 0.01323 0.01646 0.02067 -0.00771 -0.03706 21 2PY 0.06296 0.08968 0.09768 -0.19521 0.05658 22 2PZ -0.03496 0.03381 -0.00284 0.02756 0.01001 23 3S -0.19866 0.52880 0.04001 -0.06090 0.21563 24 3PX -0.09087 0.09364 -0.01435 0.20066 0.02573 25 3PY -0.13310 -0.10883 -0.09069 0.47251 -0.01384 26 3PZ 0.14768 -0.28854 0.10583 -0.43181 -0.00370 27 4XX -0.04559 -0.21421 0.06216 0.09623 -0.03056 28 4YY 0.00554 0.18711 0.21758 0.04590 0.08736 29 4ZZ 0.05685 -0.05024 -0.26808 -0.16808 -0.06818 30 4XY -0.04502 0.09936 0.00834 0.04650 -0.10029 31 4XZ 0.04288 -0.11164 0.00052 0.01521 -0.01813 32 4YZ 0.05720 -0.08721 0.07467 -0.17684 0.17877 33 4 H 1S -0.04327 0.07880 0.02845 0.20851 -0.13154 34 2S 0.01316 0.02464 -0.03723 0.00000 0.01457 35 5 C 1S 0.00165 -0.00995 0.00565 -0.00068 -0.00326 36 2S -0.05125 -0.28357 -0.13731 -0.03659 -0.01402 37 2PX -0.01317 0.01654 0.02067 0.00809 -0.03696 38 2PY 0.06265 -0.08974 -0.09773 -0.19476 -0.05846 39 2PZ 0.03499 0.03367 -0.00278 -0.02768 0.00976 40 3S 0.19976 0.52837 0.04008 0.05929 0.21640 41 3PX 0.09128 0.09336 -0.01438 -0.20090 0.02377 42 3PY -0.13239 0.10898 0.09086 0.47228 0.01835 43 3PZ -0.14860 -0.28818 0.10570 0.43176 0.00042 44 4XX 0.04509 -0.21431 0.06213 -0.09615 -0.03146 45 4YY -0.00500 0.18714 0.21755 -0.04652 0.08697 46 4ZZ -0.05711 -0.05012 -0.26803 0.16866 -0.06663 47 4XY -0.04536 -0.09928 -0.00848 0.04548 0.10069 48 4XZ -0.04306 -0.11159 0.00057 -0.01513 -0.01825 49 4YZ 0.05757 0.08716 -0.07470 -0.17522 -0.18041 50 6 H 1S 0.04379 0.07871 0.02843 -0.20731 -0.13354 51 2S -0.01299 0.02460 -0.03714 -0.00011 0.01455 52 7 C 1S 0.00690 0.00068 -0.00368 -0.03408 0.00083 53 2S 0.12294 -0.05086 -0.03560 -0.51865 0.26285 54 2PX 0.02197 -0.00859 0.01693 0.02762 0.01692 55 2PY 0.07404 0.02259 0.07937 -0.13202 0.09127 56 2PZ 0.01184 -0.03471 0.09705 0.04028 0.05926 57 3S -0.37426 -0.19398 0.29549 1.65499 -0.41701 58 3PX -0.07934 0.02897 -0.11737 -0.03651 -0.05242 59 3PY -0.10719 -0.38728 0.24231 -0.20675 -0.16819 60 3PZ -0.15733 -0.23007 -0.29334 -0.07650 -0.09697 61 4XX -0.01890 -0.15308 0.04392 -0.08338 -0.01428 62 4YY -0.14085 -0.01424 -0.08325 0.40719 0.05017 63 4ZZ 0.14466 0.12002 0.10778 -0.26802 -0.00878 64 4XY -0.05845 0.00368 -0.18614 0.09352 -0.06505 65 4XZ 0.02671 -0.17965 0.06321 0.07051 0.10273 66 4YZ 0.01861 -0.02795 -0.23089 0.10025 -0.08615 67 8 H 1S 0.13185 -0.03238 0.14783 -0.55424 -0.00464 68 2S -0.04599 -0.15008 0.05673 -0.11560 -0.02154 69 9 C 1S 0.00287 0.02389 0.02057 0.00055 -0.00896 70 2S -0.04917 -0.16028 -0.09744 -0.02446 -0.04233 71 2PX 0.04464 0.03736 0.00150 -0.02427 0.00024 72 2PY 0.02926 0.10549 0.08810 -0.11251 0.03793 73 2PZ -0.01591 0.00926 0.00754 -0.02570 0.02955 74 3S -0.04205 -0.15646 -0.24990 0.14370 0.21462 75 3PX -0.31783 -0.04790 0.27314 0.24353 0.00583 76 3PY -0.04688 -0.28964 -0.12881 0.58845 -0.00325 77 3PZ -0.16285 0.12646 0.10536 0.25025 0.03949 78 4XX -0.01840 -0.18413 -0.13971 0.01118 0.01561 79 4YY -0.02071 0.29149 0.29809 0.02039 0.00637 80 4ZZ 0.04916 -0.09707 -0.13181 -0.05032 -0.02380 81 4XY 0.13307 0.06335 0.10166 -0.23567 0.08842 82 4XZ -0.07640 -0.17962 0.04151 0.11175 0.11878 83 4YZ -0.00137 0.14288 0.21578 0.17701 -0.00852 84 10 C 1S -0.00280 0.02389 0.02060 -0.00046 -0.00897 85 2S 0.04849 -0.16081 -0.09680 0.02479 -0.04208 86 2PX -0.04449 0.03754 0.00136 0.02431 0.00046 87 2PY 0.02887 -0.10551 -0.08814 -0.11219 -0.03901 88 2PZ 0.01595 0.00906 0.00757 0.02538 0.02981 89 3S 0.04204 -0.15543 -0.25176 -0.14579 0.21338 90 3PX 0.31766 -0.04885 0.27397 -0.24382 0.00356 91 3PY -0.04601 0.28980 0.12841 0.58859 0.00885 92 3PZ 0.16337 0.12676 0.10528 -0.25042 0.03707 93 4XX 0.01791 -0.18421 -0.13966 -0.01148 0.01556 94 4YY 0.02162 0.29149 0.29821 -0.02047 0.00616 95 4ZZ -0.04952 -0.09696 -0.13200 0.05071 -0.02337 96 4XY 0.13267 -0.06363 -0.10169 -0.23469 -0.09065 97 4XZ 0.07590 -0.17996 0.04163 -0.11301 0.11776 98 4YZ -0.00177 -0.14283 -0.21547 0.17688 0.01022 99 11 H 1S -0.06451 0.23229 0.24522 0.08373 -0.03490 100 2S -0.02716 0.02893 0.01315 -0.05771 -0.00074 101 12 H 1S -0.07058 0.14678 -0.02389 0.07598 -0.11006 102 2S -0.11786 0.00961 -0.08313 0.23744 0.00402 103 13 H 1S 0.06524 0.23219 0.24538 -0.08338 -0.03574 104 2S 0.02728 0.02900 0.01329 0.05771 -0.00016 105 14 H 1S 0.07088 0.14666 -0.02388 -0.07479 -0.11074 106 2S 0.11787 0.00946 -0.08303 -0.23739 0.00178 107 15 C 1S 0.00000 -0.00263 0.00997 0.00008 -0.01282 108 2S 0.00008 0.03884 0.06272 0.00022 -0.03905 109 2PX -0.00005 -0.02465 -0.01160 -0.00034 0.06454 110 2PY 0.09380 -0.00009 -0.00008 -0.08842 -0.00041 111 2PZ -0.00001 0.01379 0.01108 -0.00043 0.09068 112 3S -0.00034 -0.16793 -0.44641 -0.00208 0.36487 113 3PX -0.00002 0.06021 -0.28126 -0.00175 0.37882 114 3PY 0.20592 -0.00032 -0.00001 0.06803 0.00047 115 3PZ -0.00028 -0.11166 -0.10757 -0.00420 0.89928 116 4XX 0.00051 0.25367 -0.15225 0.00094 -0.17852 117 4YY -0.00052 -0.26691 0.14201 0.00042 -0.08562 118 4ZZ 0.00000 0.01492 -0.00059 -0.00149 0.29420 119 4XY 0.06638 -0.00020 0.00017 0.18824 0.00089 120 4XZ -0.00011 -0.10325 0.10346 0.00130 -0.29834 121 4YZ -0.03529 0.00007 -0.00002 -0.06399 -0.00035 122 16 C 1S 0.00194 0.00902 -0.00040 0.01892 -0.00026 123 2S 0.06769 -0.02405 0.08913 0.27961 0.05882 124 2PX 0.02177 -0.09241 0.06300 0.10884 0.04447 125 2PY 0.21512 0.01347 -0.01754 -0.00108 0.14036 126 2PZ 0.00053 0.11498 -0.06959 0.02115 0.00778 127 3S 0.34118 0.08737 -0.25594 -0.78400 -0.00033 128 3PX 0.11885 0.01294 0.01149 -0.28531 -0.02595 129 3PY 0.57895 -0.03084 -0.00694 0.25722 -0.18542 130 3PZ 0.38924 0.08138 -0.28963 -0.08754 0.06522 131 4XX 0.01534 0.02791 -0.10357 -0.01018 0.03515 132 4YY 0.05904 0.03359 0.07646 -0.02674 -0.23821 133 4ZZ -0.08216 -0.03763 -0.01113 -0.00662 0.24237 134 4XY 0.24199 0.13935 -0.06201 0.11308 0.13671 135 4XZ 0.11529 0.08070 -0.17374 -0.03527 -0.04650 136 4YZ -0.10796 -0.32022 0.29381 0.03494 -0.12036 137 17 C 1S -0.00191 0.00906 -0.00042 -0.01891 -0.00043 138 2S -0.06773 -0.02321 0.08877 -0.28027 0.05625 139 2PX -0.02206 -0.09215 0.06290 -0.10924 0.04344 140 2PY 0.21513 -0.01412 0.01745 0.00028 -0.14034 141 2PZ -0.00003 0.11501 -0.06963 -0.02114 0.00754 142 3S -0.34110 0.08554 -0.25353 0.78385 0.00662 143 3PX -0.11899 0.01356 0.01067 0.28538 -0.02325 144 3PY 0.57876 0.02943 0.00616 0.25518 0.18799 145 3PZ -0.38883 0.08203 -0.28853 0.08717 0.06597 146 4XX -0.01529 0.02797 -0.10360 0.00991 0.03529 147 4YY -0.05889 0.03366 0.07661 0.02903 -0.23797 148 4ZZ 0.08198 -0.03790 -0.01111 0.00425 0.24241 149 4XY 0.24136 -0.14028 0.06208 0.11421 -0.13562 150 4XZ -0.11502 0.08098 -0.17363 0.03584 -0.04614 151 4YZ -0.10674 0.32048 -0.29372 0.03420 0.12068 152 18 H 1S 0.00006 -0.00789 0.10120 0.00267 -0.54695 153 2S 0.00015 0.08940 0.07063 0.00120 -0.25210 154 19 H 1S 0.30688 0.28804 -0.29181 0.17534 0.05473 155 2S 0.18543 -0.11176 0.03160 0.08599 -0.04339 156 20 H 1S -0.30564 0.28915 -0.29166 -0.17537 0.05302 157 2S -0.18570 -0.11110 0.03184 -0.08555 -0.04415 158 21 H 1S -0.00021 -0.06193 0.01154 -0.00169 0.37841 159 2S 0.00004 0.03661 -0.07665 -0.00090 0.20258 160 22 O 1S 0.01318 0.00771 -0.01624 0.01388 0.01138 161 2S -0.01168 0.00619 -0.19142 -0.01403 -0.00658 162 2PX -0.03066 -0.01865 -0.01144 0.07738 -0.05623 163 2PY 0.18847 0.00356 0.01992 0.12002 0.02936 164 2PZ -0.06682 0.03447 -0.05023 -0.06833 0.19138 165 3S -0.17757 -0.11887 0.70717 -0.23164 -0.20732 166 3PX 0.12971 -0.18128 0.17080 -0.19943 -0.04846 167 3PY -0.24986 -0.00775 -0.20162 -0.15553 0.02046 168 3PZ 0.13384 0.05647 0.06216 0.13389 -0.42121 169 4XX -0.14447 -0.04570 -0.00535 -0.04909 0.08388 170 4YY 0.43041 0.00241 -0.05008 0.20222 -0.01568 171 4ZZ -0.21837 0.07920 -0.07623 -0.09305 -0.04032 172 4XY -0.32711 -0.04728 -0.00926 -0.03002 0.05321 173 4XZ 0.18689 0.00815 0.01116 0.04214 0.07541 174 4YZ 0.00758 0.00853 -0.06310 -0.00278 0.37981 175 23 O 1S -0.01315 0.00779 -0.01627 -0.01398 0.01124 176 2S 0.01168 0.00647 -0.19170 0.01384 -0.00647 177 2PX 0.03053 -0.01859 -0.01159 -0.07687 -0.05694 178 2PY 0.18850 -0.00425 -0.01985 0.12026 -0.02822 179 2PZ 0.06694 0.03415 -0.05012 0.06658 0.19207 180 3S 0.17717 -0.12075 0.70863 0.23390 -0.20502 181 3PX -0.13032 -0.18146 0.17137 0.19976 -0.04674 182 3PY -0.24993 0.00848 0.20179 -0.15531 -0.02192 183 3PZ -0.13353 0.05728 0.06182 -0.12994 -0.42252 184 4XX 0.14416 -0.04604 -0.00553 0.04828 0.08436 185 4YY -0.43041 0.00409 -0.05022 -0.20212 -0.01760 186 4ZZ 0.21883 0.07832 -0.07612 0.09348 -0.03949 187 4XY -0.32687 0.04829 0.00945 -0.02959 -0.05354 188 4XZ -0.18687 0.00874 0.01122 -0.04286 0.07498 189 4YZ 0.00767 -0.00852 0.06306 0.00082 -0.37982 141 142 143 144 145 V V V V V Eigenvalues -- 1.98887 2.01323 2.01547 2.02322 2.05936 1 1 C 1S -0.00057 0.01475 -0.00630 0.00013 0.00457 2 2S -0.18422 0.46080 0.19607 -0.51162 0.22203 3 2PX -0.04840 -0.06417 0.13128 0.00113 -0.08243 4 2PY 0.06260 -0.08439 -0.04522 0.17102 -0.04162 5 2PZ 0.07039 0.05320 -0.12431 -0.05518 0.09154 6 3S 0.44517 -1.02185 -0.65973 0.76710 -0.39191 7 3PX 0.18244 0.21483 -0.51727 0.00010 0.05725 8 3PY -0.10510 0.39057 0.62031 -0.63235 0.20426 9 3PZ 0.04635 0.00541 0.13050 0.17998 -0.02583 10 4XX 0.04971 0.01231 -0.16392 0.04105 -0.02303 11 4YY 0.07463 0.08635 0.13826 -0.07717 0.10026 12 4ZZ -0.09548 -0.10970 0.00805 0.04542 -0.08280 13 4XY -0.17743 -0.06000 0.26602 0.04147 0.03975 14 4XZ -0.08114 -0.05883 0.16305 -0.13504 -0.05213 15 4YZ 0.01987 0.03254 -0.12918 -0.06101 0.09211 16 2 H 1S -0.10067 -0.03044 -0.15781 0.11835 -0.04970 17 2S 0.03340 -0.01666 -0.14314 0.11855 -0.03522 18 3 C 1S 0.00522 -0.00915 -0.01025 0.01040 0.00456 19 2S 0.16844 -0.05457 -0.45347 0.05568 0.13722 20 2PX 0.02966 0.00707 -0.03163 0.05747 0.02368 21 2PY 0.01958 0.05000 0.08815 -0.13709 -0.01529 22 2PZ -0.06800 0.00278 0.12953 -0.01335 -0.02547 23 3S -0.57598 0.50922 1.61273 -0.49181 0.01895 24 3PX -0.16731 -0.06294 0.23815 -0.05930 -0.04241 25 3PY 0.11786 0.02479 -0.72165 0.12571 0.02153 26 3PZ 0.43444 -0.10440 -0.72400 0.10864 0.06572 27 4XX -0.01744 -0.04579 -0.01197 0.14829 0.13798 28 4YY 0.03047 0.03527 -0.09882 -0.15880 -0.07049 29 4ZZ 0.00095 0.00206 0.12490 0.04485 -0.03700 30 4XY -0.07746 -0.07267 0.07008 0.17768 -0.00402 31 4XZ 0.00838 -0.01146 -0.03035 0.10584 -0.00900 32 4YZ 0.00826 0.22250 0.09890 -0.31423 0.15634 33 4 H 1S -0.04977 -0.17351 -0.03710 0.27025 -0.08763 34 2S -0.11082 -0.01426 0.22759 -0.09373 0.00301 35 5 C 1S -0.00522 -0.00921 0.01014 0.01046 0.00456 36 2S -0.16828 -0.05768 0.45261 0.05853 0.13723 37 2PX -0.02972 0.00685 0.03127 0.05764 0.02364 38 2PY 0.01961 -0.05053 0.08695 0.13765 0.01530 39 2PZ 0.06798 0.00373 -0.12934 -0.01414 -0.02538 40 3S 0.57547 0.51990 -1.60692 -0.50221 0.01900 41 3PX 0.16747 -0.06132 -0.23804 -0.06091 -0.04237 42 3PY 0.11811 -0.02038 -0.72097 -0.13039 -0.02189 43 3PZ -0.43444 -0.10936 0.72279 0.11332 0.06565 44 4XX 0.01745 -0.04585 0.01073 0.14840 0.13789 45 4YY -0.03060 0.03465 0.10022 -0.15832 -0.07049 46 4ZZ -0.00086 0.00279 -0.12531 0.04415 -0.03698 47 4XY -0.07748 0.07213 0.07168 -0.17721 0.00415 48 4XZ -0.00838 -0.01168 0.02964 0.10599 -0.00924 49 4YZ 0.00844 -0.22306 0.09555 0.31481 -0.15625 50 6 H 1S 0.04993 -0.17374 0.03436 0.27045 -0.08775 51 2S 0.11095 -0.01278 -0.22712 -0.09520 0.00298 52 7 C 1S 0.00055 0.01471 0.00636 0.00015 0.00460 53 2S 0.18384 0.46228 -0.19033 -0.51307 0.22246 54 2PX 0.04849 -0.06335 -0.13153 0.00036 -0.08267 55 2PY 0.06257 0.08472 -0.04360 -0.17131 0.04150 56 2PZ -0.07046 0.05236 0.12498 -0.05439 0.09156 57 3S -0.44433 -1.02647 0.65008 0.77216 -0.39355 58 3PX -0.18280 0.21166 0.51817 0.00330 0.05800 59 3PY -0.10526 -0.39442 0.61462 0.63654 -0.20442 60 3PZ -0.04634 0.00604 -0.13155 0.17901 -0.02556 61 4XX -0.04967 0.01114 0.16378 0.04211 -0.02319 62 4YY -0.07477 0.08717 -0.13733 -0.07808 0.10033 63 4ZZ 0.09556 -0.10954 -0.00891 0.04539 -0.08283 64 4XY -0.17741 0.05815 0.26662 -0.03980 -0.03944 65 4XZ 0.08127 -0.05777 -0.16235 -0.13601 -0.05249 66 4YZ 0.01998 -0.03156 -0.12986 0.06013 -0.09182 67 8 H 1S 0.10052 -0.03131 0.15697 0.11933 -0.04965 68 2S -0.03351 -0.01752 0.14240 0.11946 -0.03500 69 9 C 1S -0.00111 0.00139 -0.01908 0.01314 -0.00748 70 2S -0.28292 -0.11470 0.29287 -0.03630 -0.18270 71 2PX 0.10872 -0.05554 -0.18761 0.06010 0.01918 72 2PY 0.01484 0.06384 0.02696 -0.03806 0.05967 73 2PZ -0.04217 -0.01786 0.10359 -0.02949 -0.00713 74 3S 0.41252 0.30626 0.33250 -0.27296 0.28637 75 3PX -0.47249 -0.10322 0.56290 0.00393 -0.15036 76 3PY -0.23170 -0.07785 -0.01888 0.06312 -0.08682 77 3PZ -0.19414 0.08463 0.35633 -0.03497 0.13944 78 4XX 0.00115 -0.11647 0.02578 0.07182 0.02103 79 4YY -0.04621 0.12583 0.08965 0.02711 0.04559 80 4ZZ 0.07383 -0.01212 -0.14639 -0.06988 -0.07513 81 4XY 0.10766 -0.04888 -0.12015 -0.09392 -0.00941 82 4XZ -0.13523 -0.10824 0.22208 -0.12205 -0.09150 83 4YZ 0.04316 -0.10036 -0.22108 0.13294 0.02445 84 10 C 1S 0.00109 0.00127 0.01902 0.01327 -0.00749 85 2S 0.28306 -0.11257 -0.29306 -0.03791 -0.18310 86 2PX -0.10866 -0.05682 0.18684 0.06126 0.01929 87 2PY 0.01491 -0.06398 0.02644 0.03822 -0.05961 88 2PZ 0.04223 -0.01715 -0.10353 -0.03014 -0.00716 89 3S -0.41255 0.30794 -0.32950 -0.27613 0.28757 90 3PX 0.47256 -0.09923 -0.56327 0.00072 -0.15129 91 3PY -0.23180 0.07777 -0.01805 -0.06331 0.08699 92 3PZ 0.19401 0.08691 -0.35590 -0.03731 0.13920 93 4XX -0.00090 -0.11636 -0.02709 0.07164 0.02098 94 4YY 0.04588 0.12642 -0.08893 0.02662 0.04561 95 4ZZ -0.07376 -0.01304 0.14680 -0.06901 -0.07509 96 4XY 0.10745 0.04981 -0.12037 0.09316 0.00950 97 4XZ 0.13534 -0.10664 -0.22159 -0.12342 -0.09174 98 4YZ 0.04323 0.10183 -0.21965 -0.13431 -0.02460 99 11 H 1S -0.07780 -0.02802 0.01455 0.12868 0.04185 100 2S -0.10572 -0.02607 0.16121 -0.00499 0.01928 101 12 H 1S -0.07575 0.12296 0.18240 0.04414 0.00712 102 2S -0.14413 -0.06860 0.17520 0.03267 0.00154 103 13 H 1S 0.07774 -0.02789 -0.01565 0.12868 0.04173 104 2S 0.10576 -0.02502 -0.16141 -0.00594 0.01908 105 14 H 1S 0.07552 0.12417 -0.18195 0.04300 0.00693 106 2S 0.14422 -0.06738 -0.17580 0.03153 0.00140 107 15 C 1S 0.00007 -0.03827 0.00002 -0.03355 -0.02129 108 2S 0.00005 -0.27212 -0.00032 -0.17369 0.06537 109 2PX -0.00020 0.05813 -0.00010 0.05649 0.11805 110 2PY -0.28684 0.00035 -0.18128 -0.00076 -0.00026 111 2PZ 0.00003 0.04175 0.00017 0.00991 -0.13647 112 3S -0.00160 1.26014 -0.00024 1.07178 0.80179 113 3PX 0.00014 0.21531 0.00028 0.16414 -0.28704 114 3PY 0.17162 -0.00012 0.08617 0.00040 -0.00001 115 3PZ 0.00030 -0.43323 -0.00193 0.27101 -0.56985 116 4XX 0.00014 0.11838 0.00075 -0.10845 0.06134 117 4YY 0.00027 -0.21928 0.00000 -0.20190 0.03713 118 4ZZ -0.00036 0.09966 -0.00091 0.36495 -0.07702 119 4XY 0.59531 -0.00055 0.32276 0.00142 0.00031 120 4XZ -0.00031 -0.02000 -0.00054 0.07345 0.43867 121 4YZ -0.23717 0.00022 -0.14665 -0.00065 -0.00035 122 16 C 1S 0.00017 -0.00264 0.00343 0.00582 0.00036 123 2S -0.11694 0.10847 -0.20856 0.31591 0.13508 124 2PX 0.05801 -0.21830 0.00399 -0.01708 0.01607 125 2PY -0.07315 -0.00737 -0.01071 0.11332 0.21785 126 2PZ -0.01356 0.05444 -0.08214 0.00514 -0.01458 127 3S -0.27331 0.47687 0.86070 -0.15888 0.05462 128 3PX 0.32212 0.42679 -0.55152 0.05427 -0.10841 129 3PY -0.12703 -0.40005 0.39947 -0.35950 -0.22944 130 3PZ -0.56499 -0.14362 0.93255 -0.26665 0.14346 131 4XX 0.09356 -0.12226 0.06503 -0.10520 0.35841 132 4YY -0.08743 0.03123 -0.03659 -0.12098 -0.43297 133 4ZZ -0.06343 0.13675 0.03901 0.21660 0.13660 134 4XY -0.06738 -0.09556 0.02826 -0.01475 0.02708 135 4XZ -0.14715 0.36584 0.15953 -0.07440 -0.04075 136 4YZ 0.03945 0.18679 0.08428 0.15143 -0.06864 137 17 C 1S -0.00015 -0.00264 -0.00346 0.00577 0.00040 138 2S 0.11668 0.10741 0.20745 0.31695 0.13639 139 2PX -0.05777 -0.21836 -0.00519 -0.01726 0.01614 140 2PY -0.07300 0.00736 -0.00973 -0.11351 -0.21791 141 2PZ 0.01362 0.05400 0.08251 0.00565 -0.01439 142 3S 0.27225 0.48257 -0.85765 -0.16224 0.04965 143 3PX -0.32242 0.42300 0.55383 0.05739 -0.10753 144 3PY -0.12806 0.39746 0.39926 0.36164 0.23107 145 3PZ 0.56529 -0.13770 -0.93213 -0.27197 0.14124 146 4XX -0.09343 -0.12211 -0.06553 -0.10566 0.35803 147 4YY 0.08769 0.03118 0.03801 -0.12056 -0.43287 148 4ZZ 0.06298 0.13709 -0.03969 0.21629 0.13669 149 4XY -0.06765 0.09532 0.02870 0.01499 -0.02740 150 4XZ 0.14715 0.36695 -0.15673 -0.07533 -0.04096 151 4YZ 0.04019 -0.18730 0.08402 -0.15077 0.06865 152 18 H 1S 0.00033 -0.13839 0.00095 -0.42769 0.21769 153 2S 0.00003 0.04290 0.00058 -0.14222 0.01799 154 19 H 1S -0.15456 -0.25872 0.15200 -0.24716 0.08947 155 2S -0.16046 -0.21270 0.29986 -0.08155 -0.01791 156 20 H 1S 0.15550 -0.25776 -0.15203 -0.24814 0.08930 157 2S 0.16073 -0.21080 -0.30052 -0.08340 -0.01841 158 21 H 1S 0.00045 -0.22360 0.00002 -0.12494 -0.51850 159 2S 0.00028 -0.19374 -0.00047 0.00167 -0.20123 160 22 O 1S 0.02359 -0.00455 -0.00009 -0.00238 0.02092 161 2S -0.04107 0.48975 -0.33134 0.23082 0.15380 162 2PX 0.22156 0.13718 0.07919 -0.05964 -0.18382 163 2PY 0.16826 -0.09240 0.17444 -0.04722 -0.01795 164 2PZ -0.10024 -0.13886 0.00882 0.03856 0.00345 165 3S -0.44230 -0.92278 0.89970 -0.42056 -0.64627 166 3PX -0.39469 -0.10074 0.04823 0.16776 0.32933 167 3PY -0.06761 0.19229 -0.30001 0.08238 0.22298 168 3PZ 0.17536 0.18796 -0.09171 -0.13743 0.14627 169 4XX 0.02053 0.00902 -0.06582 0.02107 -0.03515 170 4YY 0.08972 0.17691 0.00881 0.08692 0.05404 171 4ZZ -0.07294 -0.00055 -0.09470 -0.03908 0.08634 172 4XY 0.25592 -0.04614 0.05329 -0.08000 -0.16851 173 4XZ -0.08361 0.17454 -0.03968 0.09947 -0.10868 174 4YZ -0.06842 0.01581 -0.04383 0.16678 -0.14156 175 23 O 1S -0.02358 -0.00458 0.00005 -0.00242 0.02093 176 2S 0.03988 0.48793 0.33241 0.23291 0.15478 177 2PX -0.22153 0.13739 -0.07778 -0.06043 -0.18399 178 2PY 0.16804 0.09161 0.17464 0.04860 0.01828 179 2PZ 0.10043 -0.13860 -0.00995 0.03867 0.00355 180 3S 0.44472 -0.91708 -0.90115 -0.42533 -0.64916 181 3PX 0.39439 -0.10006 -0.05012 0.16809 0.32910 182 3PY -0.06703 -0.19065 -0.30019 -0.08439 -0.22375 183 3PZ -0.17572 0.18703 0.09360 -0.13726 0.14627 184 4XX -0.02059 0.00863 0.06579 0.02146 -0.03498 185 4YY -0.09002 0.17677 -0.00836 0.08663 0.05421 186 4ZZ 0.07296 -0.00094 0.09478 -0.03831 0.08644 187 4XY 0.25555 0.04605 0.05289 0.08053 0.16870 188 4XZ 0.08338 0.17429 0.04029 0.09986 -0.10862 189 4YZ -0.06837 -0.01572 -0.04294 -0.16718 0.14122 146 147 148 149 150 V V V V V Eigenvalues -- 2.07783 2.09878 2.11354 2.18109 2.18359 1 1 C 1S -0.01119 0.02608 0.00400 -0.00973 -0.00967 2 2S -0.18336 0.37287 -0.02308 -0.02474 -0.20597 3 2PX -0.08799 -0.08534 -0.05792 0.05826 0.05301 4 2PY -0.02329 0.05570 0.03393 -0.01867 0.04077 5 2PZ 0.17724 -0.06358 0.09829 -0.07510 -0.08195 6 3S 0.92084 -1.46059 -0.02982 0.20423 0.36835 7 3PX 0.21563 0.33222 -0.21343 -0.09739 -0.12369 8 3PY -0.52818 0.37207 0.22112 0.00157 -0.18597 9 3PZ 0.11639 0.31009 -0.10680 0.15443 0.08963 10 4XX 0.35880 -0.22557 -0.07106 -0.01102 -0.09776 11 4YY -0.18765 0.14139 0.13503 0.02310 0.01679 12 4ZZ -0.09840 0.00969 -0.08601 -0.01925 0.09482 13 4XY -0.17915 -0.11049 0.08065 0.05572 0.13101 14 4XZ -0.04895 -0.24306 -0.06891 -0.04785 0.00412 15 4YZ -0.06608 -0.28362 0.07413 -0.05264 0.06086 16 2 H 1S 0.11450 -0.05363 -0.14758 -0.02711 0.01500 17 2S 0.15993 0.08808 -0.08727 -0.03790 0.01479 18 3 C 1S 0.02662 -0.00200 0.00623 -0.01253 -0.00540 19 2S 0.33898 -0.27293 0.33430 -0.21175 -0.23017 20 2PX 0.00503 -0.02688 0.01678 -0.00073 0.01293 21 2PY -0.08321 0.04674 -0.14008 0.00288 0.03824 22 2PZ -0.04501 0.14364 -0.03887 0.06332 0.04085 23 3S -0.86846 0.87820 -0.15110 0.61082 -0.03309 24 3PX -0.17044 0.03745 0.03060 0.03713 0.03267 25 3PY 0.02445 -0.07574 0.18897 -0.36419 -0.16809 26 3PZ 0.54147 -0.35560 0.12216 -0.17858 -0.16897 27 4XX 0.23669 -0.08463 0.23566 -0.01510 -0.00712 28 4YY -0.02869 -0.10253 -0.29341 -0.02226 0.03599 29 4ZZ -0.17603 0.13780 0.10172 0.02624 -0.01695 30 4XY 0.00480 -0.06093 0.03397 -0.08979 0.07554 31 4XZ 0.20461 -0.23181 -0.11744 -0.02035 0.08763 32 4YZ 0.11634 -0.04117 0.09877 -0.01250 -0.15326 33 4 H 1S 0.05689 -0.15354 -0.10686 -0.02342 0.17802 34 2S -0.12329 0.05428 -0.00378 0.06289 0.03181 35 5 C 1S 0.02662 0.00191 0.00622 0.01266 -0.00510 36 2S 0.33962 0.27144 0.33468 0.21707 -0.22529 37 2PX 0.00510 0.02686 0.01680 0.00045 0.01293 38 2PY 0.08340 0.04622 0.14017 0.00386 -0.03817 39 2PZ -0.04529 -0.14347 -0.03918 -0.06424 0.03952 40 3S -0.87105 -0.87493 -0.15099 -0.61052 -0.04877 41 3PX -0.17068 -0.03708 0.03088 -0.03779 0.03129 42 3PY -0.02474 -0.07545 -0.18862 -0.36793 0.15941 43 3PZ 0.54241 0.35372 0.12216 0.18252 -0.16411 44 4XX 0.23679 0.08354 0.23590 0.01551 -0.00698 45 4YY -0.02842 0.10317 -0.29316 0.02120 0.03634 46 4ZZ -0.17631 -0.13755 0.10136 -0.02583 -0.01728 47 4XY -0.00485 -0.06090 -0.03393 -0.08812 -0.07765 48 4XZ 0.20536 0.23134 -0.11708 0.01835 0.08809 49 4YZ -0.11628 -0.04083 -0.09896 -0.01592 0.15293 50 6 H 1S 0.05735 0.15337 -0.10658 0.01945 0.17842 51 2S -0.12345 -0.05390 -0.00372 -0.06363 0.03020 52 7 C 1S -0.01127 -0.02601 0.00398 0.00994 -0.00947 53 2S -0.18434 -0.37170 -0.02332 0.02894 -0.20602 54 2PX -0.08769 0.08553 -0.05775 -0.05945 0.05172 55 2PY 0.02341 0.05578 -0.03378 -0.01783 -0.04130 56 2PZ 0.17731 0.06301 0.09836 0.07698 -0.08021 57 3S 0.92488 1.45623 -0.02868 -0.21145 0.36565 58 3PX 0.21480 -0.33208 -0.21411 0.09985 -0.12119 59 3PY 0.52952 0.37046 -0.22147 -0.00231 0.18730 60 3PZ 0.11605 -0.31010 -0.10755 -0.15631 0.08657 61 4XX 0.35943 0.22485 -0.07071 0.01324 -0.09732 62 4YY -0.18817 -0.14102 0.13494 -0.02342 0.01607 63 4ZZ -0.09834 -0.00950 -0.08613 0.01710 0.09530 64 4XY 0.17903 -0.11077 -0.08090 0.05856 -0.12957 65 4XZ -0.04841 0.24315 -0.06845 0.04773 0.00516 66 4YZ 0.06547 -0.28371 -0.07475 -0.05133 -0.06180 67 8 H 1S 0.11480 0.05366 -0.14764 0.02671 0.01579 68 2S 0.15978 -0.08838 -0.08764 0.03753 0.01593 69 9 C 1S 0.02148 -0.01308 -0.00923 0.01405 0.00395 70 2S -0.34250 -0.04274 -0.06409 0.29198 0.12940 71 2PX 0.08342 -0.04474 -0.00268 -0.05924 -0.01270 72 2PY 0.08844 -0.04314 0.01180 -0.00988 -0.03264 73 2PZ -0.11456 0.02521 0.03432 0.01125 0.00216 74 3S -0.23026 0.72888 0.22039 -0.72196 -0.17013 75 3PX -0.28097 -0.20111 0.15584 0.30190 0.02248 76 3PY -0.19539 -0.09841 -0.03552 0.25693 0.09290 77 3PZ -0.14619 0.12902 0.42361 -0.00272 -0.19079 78 4XX -0.08168 0.03346 0.28312 -0.01082 -0.23849 79 4YY 0.25275 0.07644 -0.02925 0.03526 -0.02173 80 4ZZ -0.09750 -0.12666 -0.28105 -0.05708 0.25368 81 4XY -0.27478 -0.19835 0.16360 -0.08644 -0.06690 82 4XZ -0.16644 -0.11174 -0.19481 0.05743 0.09891 83 4YZ -0.15373 -0.08855 0.29390 -0.08280 -0.05649 84 10 C 1S 0.02153 0.01303 -0.00922 -0.01412 0.00367 85 2S -0.34207 0.04339 -0.06410 -0.29484 0.12306 86 2PX 0.08352 0.04453 -0.00265 0.05951 -0.01133 87 2PY -0.08848 -0.04300 -0.01193 -0.01060 0.03246 88 2PZ -0.11465 -0.02501 0.03433 -0.01132 0.00183 89 3S -0.23328 -0.72800 0.22007 0.72547 -0.15575 90 3PX -0.28056 0.20110 0.15630 -0.30221 0.01586 91 3PY 0.19463 -0.09875 0.03545 0.25894 -0.08762 92 3PZ -0.14661 -0.12926 0.42332 0.00722 -0.19077 93 4XX -0.08180 -0.03375 0.28292 0.01614 -0.23798 94 4YY 0.25252 -0.07687 -0.02929 -0.03466 -0.02254 95 4ZZ -0.09714 0.12721 -0.28076 0.05132 0.25470 96 4XY 0.27439 -0.19872 -0.16406 -0.08788 0.06523 97 4XZ -0.16605 0.11225 -0.19474 -0.05978 0.09760 98 4YZ 0.15367 -0.08839 -0.29408 -0.08423 0.05471 99 11 H 1S -0.04005 0.00993 0.38497 0.05036 -0.18736 100 2S -0.01017 -0.01252 0.04944 0.05457 -0.01440 101 12 H 1S 0.31290 -0.06344 -0.25210 -0.03245 0.12797 102 2S 0.07939 0.07992 -0.08653 0.07583 0.01834 103 13 H 1S -0.04004 -0.01049 0.38486 -0.04596 -0.18828 104 2S -0.01017 0.01246 0.04934 -0.05425 -0.01551 105 14 H 1S 0.31298 0.06325 -0.25191 0.02959 0.12850 106 2S 0.07914 -0.07998 -0.08665 -0.07628 0.01669 107 15 C 1S 0.01870 -0.00005 0.00406 0.00035 -0.03082 108 2S 0.03173 0.00022 -0.22088 0.00466 -0.42992 109 2PX -0.05194 0.00025 -0.08215 -0.00005 0.00037 110 2PY 0.00012 0.03413 0.00007 0.05469 0.00062 111 2PZ 0.01742 -0.00013 0.03872 -0.00005 0.00803 112 3S -0.51617 0.00129 0.03335 -0.01220 1.07776 113 3PX 0.07715 -0.00067 0.42159 -0.00706 0.65757 114 3PY -0.00012 -0.09454 -0.00011 0.02374 0.00016 115 3PZ 0.25798 -0.00090 0.06387 0.00487 -0.43060 116 4XX -0.00228 -0.00002 0.11699 -0.00405 0.36795 117 4YY 0.11662 -0.00033 0.18339 -0.00291 0.27622 118 4ZZ -0.11527 0.00035 -0.30249 0.00698 -0.64644 119 4XY -0.00011 0.01993 -0.00011 -0.21492 -0.00252 120 4XZ -0.14273 0.00068 -0.25584 0.00201 -0.20808 121 4YZ 0.00040 0.23847 0.00042 -0.44896 -0.00468 122 16 C 1S 0.00580 0.02893 0.00782 -0.02903 0.02911 123 2S 0.00996 0.76579 -0.02208 -0.46799 0.63555 124 2PX 0.09173 0.11815 -0.03406 0.15904 -0.04557 125 2PY -0.00995 -0.02263 -0.03310 0.02866 0.21303 126 2PZ -0.02796 0.09479 -0.00249 -0.19572 0.08396 127 3S -0.25336 -2.89428 -0.16753 1.90178 -0.64671 128 3PX -0.25268 0.02032 0.14000 -0.99854 0.24574 129 3PY 0.14572 -0.70195 0.10136 1.06573 -0.43573 130 3PZ 0.13618 -1.03970 -0.05306 1.17186 -0.53178 131 4XX 0.00900 -0.16347 0.00832 0.06035 0.16314 132 4YY 0.01820 -0.00229 0.04623 -0.00078 -0.24320 133 4ZZ -0.03200 0.03724 -0.02893 -0.09807 0.08334 134 4XY 0.06318 0.14648 0.05394 -0.18539 0.08230 135 4XZ -0.01792 -0.17474 0.13939 -0.42169 0.14377 136 4YZ -0.10725 0.08395 0.01978 -0.15808 0.10711 137 17 C 1S 0.00574 -0.02898 0.00777 0.02839 0.02975 138 2S 0.00797 -0.76585 -0.02365 0.45401 0.64574 139 2PX 0.09154 -0.11840 -0.03414 -0.15793 -0.04909 140 2PY 0.00995 -0.02300 0.03310 0.03335 -0.21230 141 2PZ -0.02825 -0.09467 -0.00278 0.19380 0.08827 142 3S -0.24605 2.89627 -0.16227 -1.88767 -0.68832 143 3PX -0.25313 -0.01992 0.13956 0.99302 0.26774 144 3PY -0.14768 -0.70084 -0.10284 1.05576 0.45900 145 3PZ 0.13915 1.03978 -0.05118 -1.15992 -0.55767 146 4XX 0.00948 0.16404 0.00871 -0.06423 0.16174 147 4YY 0.01811 0.00154 0.04617 0.00621 -0.24314 148 4ZZ -0.03210 -0.03700 -0.02911 0.09640 0.08555 149 4XY -0.06282 0.14674 -0.05355 -0.18356 -0.08622 150 4XZ -0.01763 0.17470 0.13925 0.41841 0.15327 151 4YZ 0.10744 0.08399 -0.01955 -0.15579 -0.11050 152 18 H 1S 0.04564 -0.00001 0.11352 -0.00339 0.31253 153 2S -0.04622 0.00014 -0.02932 0.00023 -0.02082 154 19 H 1S 0.16213 -0.02005 0.03481 0.15672 -0.06129 155 2S 0.11887 -0.14136 0.01669 0.49320 -0.21876 156 20 H 1S 0.16227 0.01981 0.03481 -0.15547 -0.06475 157 2S 0.11937 0.14076 0.01708 -0.48804 -0.22964 158 21 H 1S 0.22865 -0.00089 0.24643 -0.00029 0.05343 159 2S 0.11585 -0.00042 0.09596 0.00075 -0.06386 160 22 O 1S 0.00550 0.00817 0.00317 -0.02054 0.01548 161 2S -0.23123 0.33267 -0.12535 0.14104 -0.12812 162 2PX -0.02394 0.08150 0.09785 0.11807 0.04814 163 2PY 0.04988 -0.03872 0.07328 -0.09970 0.11651 164 2PZ 0.01689 0.01085 -0.01523 -0.13548 -0.04699 165 3S 0.32586 -1.10358 0.16872 0.59891 0.04171 166 3PX -0.00492 -0.45888 -0.08019 0.11132 0.23836 167 3PY -0.07813 0.17851 -0.05969 -0.03105 -0.03147 168 3PZ -0.03415 0.04662 -0.07431 0.14756 0.00185 169 4XX 0.09924 0.04727 0.09382 -0.18269 0.18770 170 4YY -0.07671 0.12086 -0.02467 0.04127 -0.01746 171 4ZZ -0.07088 -0.02955 -0.08841 0.13243 -0.14960 172 4XY 0.06359 0.01690 0.07972 -0.13563 -0.01919 173 4XZ 0.01980 -0.05393 0.03844 0.16099 0.15653 174 4YZ 0.03542 0.11049 0.03206 -0.27294 0.04047 175 23 O 1S 0.00548 -0.00815 0.00315 0.02018 0.01594 176 2S -0.23218 -0.33142 -0.12582 -0.13859 -0.13146 177 2PX -0.02401 -0.08181 0.09795 -0.11898 0.04555 178 2PY -0.05005 -0.03840 -0.07337 -0.09723 -0.11888 179 2PZ 0.01677 -0.01089 -0.01543 0.13645 -0.04401 180 3S 0.32897 1.10090 0.17054 -0.59877 0.02850 181 3PX -0.00391 0.45928 -0.07966 -0.11664 0.23589 182 3PY 0.07871 0.17774 0.05999 -0.03142 0.03094 183 3PZ -0.03415 -0.04606 -0.07416 -0.14770 -0.00134 184 4XX 0.09909 -0.04772 0.09358 0.17844 0.19157 185 4YY -0.07696 -0.12050 -0.02482 -0.04102 -0.01836 186 4ZZ -0.07087 0.03004 -0.08823 -0.12903 -0.15247 187 4XY -0.06361 0.01736 -0.07976 -0.13606 0.01622 188 4XZ 0.01997 0.05373 0.03857 -0.16445 0.15275 189 4YZ -0.03500 0.11074 -0.03164 -0.27189 -0.04628 151 152 153 154 155 V V V V V Eigenvalues -- 2.23789 2.26191 2.27837 2.27967 2.31630 1 1 C 1S 0.00559 0.00535 0.00981 -0.03396 0.00911 2 2S 0.41176 0.13976 -0.07245 -0.39068 0.43288 3 2PX 0.01148 0.03071 -0.00398 0.00370 -0.00155 4 2PY -0.10842 0.00032 0.03911 0.01195 -0.07803 5 2PZ -0.01859 -0.06485 -0.00298 0.10893 -0.08124 6 3S -1.18328 -0.47026 -0.09863 2.70689 -1.25852 7 3PX -0.48304 0.32913 -0.09276 0.41658 0.13380 8 3PY 0.98557 -0.22319 -0.00904 -1.54118 0.74947 9 3PZ -0.20255 0.05053 -0.01254 0.05254 0.20859 10 4XX -0.17451 0.21890 0.03572 0.36144 -0.08061 11 4YY 0.23222 -0.31217 0.10406 -0.07206 0.01470 12 4ZZ -0.10843 0.07302 -0.10079 -0.20824 -0.01265 13 4XY 0.24423 -0.18449 0.12505 -0.10166 -0.24159 14 4XZ -0.04071 0.05024 -0.06657 -0.00075 0.11163 15 4YZ 0.18065 -0.17638 0.04692 -0.05641 0.06920 16 2 H 1S -0.20479 0.25676 -0.03059 0.10116 -0.07091 17 2S -0.22843 0.13033 0.00855 0.32816 -0.13300 18 3 C 1S -0.00650 -0.00848 -0.00436 0.02782 -0.00787 19 2S -0.14723 -0.39059 0.04640 0.38693 -0.16123 20 2PX 0.02340 -0.01866 0.03604 0.07393 -0.01255 21 2PY 0.03839 0.09390 -0.00173 0.07278 -0.00497 22 2PZ -0.03572 0.09696 -0.04330 -0.05682 -0.06070 23 3S 1.50422 0.43204 0.07105 -2.98614 1.41620 24 3PX 0.45609 -0.09523 0.02149 -0.60577 -0.09587 25 3PY -0.53609 -0.04588 0.06754 1.03330 -0.66544 26 3PZ -0.43888 -0.26984 0.04291 1.62248 -0.77784 27 4XX 0.25701 -0.27286 0.05460 0.15048 -0.08146 28 4YY 0.02039 0.19202 -0.01772 -0.07037 0.03756 29 4ZZ -0.20376 0.09472 -0.04919 -0.11217 0.12836 30 4XY -0.19407 -0.04907 0.06238 -0.39488 0.33630 31 4XZ -0.20489 0.14909 -0.11341 0.06565 0.35686 32 4YZ -0.02491 -0.02032 -0.03425 -0.03806 0.18230 33 4 H 1S -0.02372 -0.00347 -0.00456 -0.13788 0.13537 34 2S 0.16897 0.03448 -0.04788 -0.46586 0.18515 35 5 C 1S 0.00649 -0.00845 -0.00414 -0.02786 0.00780 36 2S 0.14738 -0.39013 0.04943 -0.38733 0.16036 37 2PX -0.02345 -0.01851 0.03662 -0.07369 0.01289 38 2PY 0.03844 -0.09399 0.00120 0.07256 -0.00566 39 2PZ 0.03571 0.09686 -0.04364 0.05672 0.06077 40 3S -1.50368 0.42836 0.04587 2.98707 -1.41432 41 3PX -0.45612 -0.09600 0.01619 0.60563 0.09678 42 3PY -0.53653 0.04485 -0.07622 1.03327 -0.66525 43 3PZ 0.43866 -0.26758 0.05626 -1.62219 0.77710 44 4XX -0.25720 -0.27260 0.05563 -0.15024 0.08115 45 4YY -0.02057 0.19202 -0.01836 0.07062 -0.03636 46 4ZZ 0.20412 0.09445 -0.04990 0.11158 -0.12955 47 4XY -0.19394 0.04969 -0.05922 -0.39542 0.33547 48 4XZ 0.20494 0.14917 -0.11269 -0.06654 -0.35864 49 4YZ -0.02508 0.02045 0.03457 -0.03775 0.18229 50 6 H 1S 0.02343 -0.00367 -0.00565 0.13789 -0.13547 51 2S -0.16894 0.03390 -0.05176 0.46548 -0.18503 52 7 C 1S -0.00556 0.00527 0.00951 0.03403 -0.00906 53 2S -0.41125 0.13921 -0.07607 0.39014 -0.43254 54 2PX -0.01151 0.03078 -0.00392 -0.00371 0.00152 55 2PY -0.10841 -0.00026 -0.03931 0.01168 -0.07794 56 2PZ 0.01862 -0.06475 -0.00214 -0.10904 0.08103 57 3S 1.18192 -0.46577 -0.07526 -2.70759 1.25633 58 3PX 0.48316 0.32966 -0.08893 -0.41641 -0.13481 59 3PY 0.98527 0.22533 0.02266 -1.54041 0.74857 60 3PZ 0.20260 0.05046 -0.01186 -0.05270 -0.20871 61 4XX 0.17444 0.21917 0.03881 -0.36043 0.08270 62 4YY -0.23236 -0.31208 0.10321 0.07226 -0.01492 63 4ZZ 0.10854 0.07273 -0.10238 0.20735 0.01078 64 4XY 0.24460 0.18475 -0.12404 -0.10256 -0.24308 65 4XZ 0.04090 0.05010 -0.06660 0.00006 -0.11304 66 4YZ 0.18071 0.17626 -0.04624 -0.05633 0.06981 67 8 H 1S 0.20487 0.25669 -0.02954 -0.10087 0.07123 68 2S 0.22847 0.13076 0.01144 -0.32785 0.13264 69 9 C 1S -0.02878 0.01041 -0.00137 0.03964 0.00488 70 2S -0.20265 0.03197 -0.03692 0.26119 -0.17659 71 2PX -0.04034 0.03758 -0.00657 0.06890 -0.02003 72 2PY 0.01780 -0.02683 0.00353 0.02150 0.08010 73 2PZ 0.05594 0.02819 -0.00733 -0.06288 0.00308 74 3S 1.56699 -0.13091 0.10462 -2.23578 0.71205 75 3PX 0.03457 0.09358 -0.07399 0.37535 -0.17339 76 3PY -0.42544 0.03934 0.02116 0.42863 0.10890 77 3PZ 0.23704 -0.12501 0.01314 -0.52978 -0.13432 78 4XX -0.11334 0.39947 -0.11323 0.26685 0.02033 79 4YY 0.04740 0.01880 -0.00719 -0.08573 -0.17199 80 4ZZ 0.08154 -0.38878 0.13264 -0.18295 0.23197 81 4XY 0.19858 0.12609 -0.07449 -0.24108 -0.15667 82 4XZ 0.18545 0.08560 -0.06169 0.08952 0.19401 83 4YZ 0.20820 0.03111 -0.02678 -0.28734 -0.10510 84 10 C 1S 0.02877 0.01048 -0.00100 -0.03962 -0.00493 85 2S 0.20252 0.03237 -0.03445 -0.26133 0.17702 86 2PX 0.04034 0.03768 -0.00596 -0.06884 0.02004 87 2PY 0.01776 0.02675 -0.00370 0.02158 0.08042 88 2PZ -0.05583 0.02811 -0.00788 0.06280 -0.00299 89 3S -1.56653 -0.13434 0.08433 2.23591 -0.71135 90 3PX -0.03458 0.09452 -0.07084 -0.37569 0.17268 91 3PY -0.42534 -0.03988 -0.02528 0.42820 0.10862 92 3PZ -0.23686 -0.12617 0.00842 0.52964 0.13425 93 4XX 0.11389 0.39985 -0.11096 -0.26709 -0.01925 94 4YY -0.04747 0.01866 -0.00796 0.08569 0.17109 95 4ZZ -0.08203 -0.38899 0.13112 0.18339 -0.23235 96 4XY 0.19840 -0.12576 0.07657 -0.24063 -0.15668 97 4XZ -0.18559 0.08579 -0.06094 -0.08972 -0.19430 98 4YZ 0.20789 -0.03057 0.02916 -0.28695 -0.10435 99 11 H 1S -0.06392 0.21072 -0.07428 0.05433 -0.27878 100 2S -0.03953 -0.12922 -0.01776 0.00619 -0.07753 101 12 H 1S 0.21128 -0.23805 0.09488 -0.07586 0.00327 102 2S 0.02531 0.05149 0.00463 -0.05049 0.07198 103 13 H 1S 0.06444 0.21070 -0.07375 -0.05475 0.27862 104 2S 0.03941 -0.12931 -0.01773 -0.00649 0.07735 105 14 H 1S -0.21174 -0.23806 0.09410 0.07633 -0.00357 106 2S -0.02530 0.05148 0.00415 0.05066 -0.07148 107 15 C 1S 0.00000 -0.02078 0.00177 -0.00001 -0.00001 108 2S 0.00019 -0.16465 -0.25948 -0.00123 0.00009 109 2PX 0.00004 0.04681 -0.09830 -0.00037 0.00004 110 2PY 0.01186 -0.00002 0.00000 -0.00294 0.00322 111 2PZ -0.00003 0.00919 0.03894 0.00015 -0.00005 112 3S -0.00015 0.59095 0.04883 0.00083 0.00003 113 3PX -0.00025 0.13809 0.11410 0.00065 0.00007 114 3PY -0.02067 -0.00006 -0.00013 0.01965 -0.07507 115 3PZ 0.00011 -0.51263 -0.30108 -0.00155 0.00017 116 4XX -0.00006 0.09974 -0.16111 -0.00055 0.00020 117 4YY -0.00014 0.13358 0.16235 0.00077 0.00000 118 4ZZ 0.00018 -0.25373 0.02107 -0.00013 -0.00019 119 4XY 0.06849 -0.00011 -0.00015 0.02973 0.01237 120 4XZ 0.00021 -0.12092 -0.41604 -0.00175 0.00024 121 4YZ 0.30589 -0.00026 -0.00052 0.18084 0.26811 122 16 C 1S -0.01492 0.00349 0.01788 -0.01592 0.00402 123 2S -0.27118 0.31962 0.13688 -0.31215 -0.15421 124 2PX 0.02199 -0.03501 0.07110 0.03354 0.05165 125 2PY 0.03725 0.14637 0.10792 0.01134 -0.00861 126 2PZ -0.05490 0.06945 -0.01695 -0.03502 -0.07482 127 3S 0.86876 -0.06836 -0.34432 1.37651 0.27173 128 3PX -0.17221 0.29315 0.21455 -0.07647 -0.39883 129 3PY 0.17912 -0.40673 -0.11996 0.43185 0.34114 130 3PZ 0.28339 -0.23851 -0.05607 0.47034 0.22041 131 4XX 0.07150 0.00653 -0.28134 0.07734 0.09080 132 4YY 0.03125 -0.19641 -0.10434 0.01224 -0.01271 133 4ZZ -0.09141 0.16544 0.43053 -0.04986 -0.04895 134 4XY 0.17016 -0.08262 -0.14027 0.15344 0.14750 135 4XZ -0.19324 0.05474 0.02440 0.02662 -0.22287 136 4YZ 0.09547 0.03703 -0.00825 0.13048 0.07112 137 17 C 1S 0.01488 0.00343 0.01774 0.01608 -0.00404 138 2S 0.27061 0.31881 0.13405 0.31387 0.15432 139 2PX -0.02205 -0.03490 0.07143 -0.03301 -0.05159 140 2PY 0.03745 -0.14644 -0.10799 0.01023 -0.00854 141 2PZ 0.05489 0.06932 -0.01736 0.03498 0.07484 142 3S -0.86778 -0.06450 -0.33172 -1.37957 -0.27167 143 3PX 0.17208 0.29259 0.21331 0.07858 0.39856 144 3PY 0.17886 0.40549 0.11548 0.43355 0.34109 145 3PZ -0.28282 -0.23725 -0.05153 -0.47118 -0.22039 146 4XX -0.07142 0.00665 -0.28060 -0.07967 -0.09069 147 4YY -0.03115 -0.19634 -0.10429 -0.01340 0.01275 148 4ZZ 0.09123 0.16531 0.43007 0.05365 0.04870 149 4XY 0.17016 0.08221 0.13934 0.15468 0.14733 150 4XZ 0.19317 0.05453 0.02448 -0.02643 0.22280 151 4YZ 0.09555 -0.03732 0.00732 0.13043 0.07107 152 18 H 1S -0.00008 0.17695 0.00076 0.00012 0.00010 153 2S -0.00003 0.09280 0.15897 0.00067 -0.00012 154 19 H 1S -0.04525 -0.13352 -0.10046 -0.01182 0.03286 155 2S 0.06036 -0.12937 0.02202 0.07221 0.17645 156 20 H 1S 0.04530 -0.13360 -0.10045 0.01073 -0.03284 157 2S -0.06020 -0.12910 0.02298 -0.07218 -0.17644 158 21 H 1S -0.00015 -0.03659 0.21397 0.00081 -0.00013 159 2S 0.00001 -0.19308 -0.14130 -0.00068 0.00013 160 22 O 1S -0.01238 0.00449 -0.00619 -0.00405 -0.01623 161 2S 0.03744 -0.00403 -0.18307 -0.11960 0.13101 162 2PX 0.06412 0.03336 0.06801 -0.03157 0.09271 163 2PY -0.05312 0.03827 0.05812 -0.02353 -0.06828 164 2PZ -0.02205 -0.04147 -0.02284 -0.01178 -0.02141 165 3S 0.28013 -0.04967 0.43552 0.47629 0.11616 166 3PX 0.01116 0.09470 0.00088 0.18784 -0.12780 167 3PY 0.01970 -0.01175 -0.15676 -0.03155 0.01882 168 3PZ -0.11900 0.05846 -0.08938 -0.06483 -0.08307 169 4XX 0.02300 -0.11620 -0.39529 0.04543 -0.02061 170 4YY -0.06192 -0.00210 -0.03018 -0.08253 -0.01003 171 4ZZ 0.02277 0.12402 0.36626 0.01530 0.00312 172 4XY 0.08448 -0.00394 0.07845 0.07111 0.08448 173 4XZ 0.15835 -0.00776 -0.30434 0.16205 0.12854 174 4YZ 0.12146 -0.04192 -0.14753 0.05206 0.12238 175 23 O 1S 0.01238 0.00447 -0.00623 0.00400 0.01623 176 2S -0.03707 -0.00423 -0.18410 0.11812 -0.13088 177 2PX -0.06415 0.03342 0.06782 0.03216 -0.09271 178 2PY -0.05301 -0.03823 -0.05797 -0.02409 -0.06830 179 2PZ 0.02211 -0.04151 -0.02301 0.01154 0.02144 180 3S -0.28090 -0.04846 0.43980 -0.47293 -0.11652 181 3PX -0.01141 0.09507 0.00246 -0.18761 0.12777 182 3PY 0.01950 0.01185 0.15716 -0.03026 0.01873 183 3PZ 0.11910 0.05817 -0.08978 0.06419 0.08306 184 4XX -0.02306 -0.11612 -0.39510 -0.04880 0.02087 185 4YY 0.06199 -0.00229 -0.03081 0.08227 0.00997 186 4ZZ -0.02274 0.12403 0.36646 -0.01217 -0.00337 187 4XY 0.08450 0.00378 -0.07891 0.07049 0.08452 188 4XZ -0.15833 -0.00734 -0.30291 -0.16447 -0.12831 189 4YZ 0.12141 0.04172 0.14723 0.05323 0.12200 156 157 158 159 160 V V V V V Eigenvalues -- 2.31862 2.37242 2.41460 2.44861 2.45990 1 1 C 1S 0.00690 0.00116 0.04138 -0.04639 -0.04084 2 2S 0.03933 0.08577 0.23451 -0.11448 -0.13677 3 2PX -0.00242 0.03654 -0.17540 0.06181 0.05391 4 2PY -0.02355 0.01543 -0.00080 -0.06363 -0.04893 5 2PZ -0.04283 -0.06770 0.20424 -0.03155 -0.03699 6 3S -0.34380 -0.97732 -1.35349 1.45234 1.20445 7 3PX -0.18464 -0.14005 -0.40504 0.23110 0.07854 8 3PY 0.20139 0.25315 0.54556 -0.40311 -0.31209 9 3PZ -0.08064 0.16989 0.13630 0.04472 0.04041 10 4XX 0.38344 0.02004 0.22978 -0.20336 -0.10565 11 4YY -0.00938 -0.27806 0.03622 0.38133 0.18522 12 4ZZ -0.37505 0.17781 -0.21975 -0.19995 -0.10007 13 4XY 0.31163 0.12094 0.19703 -0.27604 -0.14395 14 4XZ -0.27669 0.12376 0.06779 -0.26019 -0.20461 15 4YZ -0.11994 -0.24565 -0.02847 -0.03961 -0.02803 16 2 H 1S 0.03969 0.18852 0.01145 -0.30310 -0.18025 17 2S -0.08631 -0.06093 -0.08236 0.13091 0.07529 18 3 C 1S -0.01384 -0.00046 0.02121 0.02172 0.01320 19 2S -0.19035 -0.19470 0.13259 0.14273 0.00197 20 2PX 0.07008 -0.00133 0.01408 0.00980 -0.00464 21 2PY 0.14399 -0.04807 0.14068 0.00507 0.02419 22 2PZ 0.01740 0.09977 -0.10358 -0.01270 0.03409 23 3S 0.37795 0.42351 -0.31402 -0.75994 -0.56977 24 3PX 0.16672 -0.00419 -0.11291 -0.10217 -0.02957 25 3PY -0.07744 0.10496 0.32856 -0.11509 -0.19339 26 3PZ -0.14602 -0.45757 0.21090 0.39546 0.18440 27 4XX -0.03169 -0.06869 0.25873 0.15987 0.10631 28 4YY 0.23279 -0.08406 -0.17476 0.11151 0.09008 29 4ZZ -0.25388 0.11725 -0.06476 -0.27134 -0.18591 30 4XY 0.18996 -0.00267 0.39754 0.04995 0.07090 31 4XZ -0.36020 0.21545 -0.13229 0.15067 0.12171 32 4YZ -0.02037 -0.24317 0.27175 -0.06901 -0.05047 33 4 H 1S -0.00785 0.15593 -0.08266 0.16561 0.16399 34 2S 0.03331 -0.02836 -0.13023 -0.09797 -0.01885 35 5 C 1S -0.01388 0.00046 -0.02121 0.02175 0.01320 36 2S -0.19121 0.19482 -0.13236 0.14336 0.00327 37 2PX 0.07005 0.00139 -0.01414 0.00982 -0.00451 38 2PY -0.14384 -0.04804 0.14077 -0.00516 -0.02418 39 2PZ 0.01725 -0.09980 0.10349 -0.01300 0.03363 40 3S 0.38361 -0.42358 0.31411 -0.75909 -0.57022 41 3PX 0.16594 0.00414 0.11274 -0.10172 -0.02936 42 3PY 0.08027 0.10473 0.32837 0.11458 0.19356 43 3PZ -0.14947 0.45782 -0.21085 0.39476 0.18544 44 4XX -0.03225 0.06872 -0.25894 0.16005 0.10658 45 4YY 0.23290 0.08416 0.17458 0.11138 0.09019 46 4ZZ -0.25310 -0.11742 0.06518 -0.27145 -0.18658 47 4XY -0.19121 -0.00271 0.39756 -0.04984 -0.07048 48 4XZ -0.35822 -0.21559 0.13245 0.15087 0.12144 49 4YZ 0.01982 -0.24323 0.27185 0.06919 0.05092 50 6 H 1S -0.00710 -0.15602 0.08259 0.16579 0.16407 51 2S 0.03407 0.02826 0.13018 -0.09791 -0.01909 52 7 C 1S 0.00689 -0.00114 -0.04136 -0.04632 -0.04071 53 2S 0.04095 -0.08581 -0.23460 -0.11270 -0.13492 54 2PX -0.00228 -0.03659 0.17539 0.06174 0.05371 55 2PY 0.02387 0.01539 -0.00081 0.06399 0.04937 56 2PZ -0.04337 0.06774 -0.20425 -0.03156 -0.03708 57 3S -0.34777 0.97728 1.35331 1.44780 1.20007 58 3PX -0.18331 0.13991 0.40490 0.23099 0.07845 59 3PY -0.20369 0.25343 0.54564 0.40055 0.30951 60 3PZ -0.07964 -0.16984 -0.13642 0.04447 0.04184 61 4XX 0.38320 -0.01973 -0.23015 -0.20340 -0.10545 62 4YY -0.00974 0.27805 -0.03612 0.38132 0.18523 63 4ZZ -0.37486 -0.17806 0.22005 -0.20021 -0.10040 64 4XY -0.31007 0.12071 0.19708 0.27610 0.14334 65 4XZ -0.27628 -0.12380 -0.06739 -0.26000 -0.20447 66 4YZ 0.11981 -0.24553 -0.02879 0.03960 0.02780 67 8 H 1S 0.03957 -0.18838 -0.01146 -0.30317 -0.18010 68 2S -0.08670 0.06099 0.08236 0.13038 0.07463 69 9 C 1S -0.00993 -0.04396 -0.06539 0.02769 0.01971 70 2S 0.11091 -0.18057 -0.40604 0.12499 0.14344 71 2PX -0.00159 -0.00913 -0.05076 0.04286 0.03786 72 2PY -0.06557 -0.06954 -0.10561 -0.02625 -0.04181 73 2PZ 0.01190 0.04645 0.02776 -0.07781 -0.05027 74 3S 0.08826 1.42398 2.42252 -0.74962 -0.59284 75 3PX -0.12433 -0.47707 -0.45759 0.37615 0.28724 76 3PY 0.04115 -0.52476 -0.55177 -0.08826 -0.04001 77 3PZ -0.02737 0.39690 0.84797 -0.25951 -0.22565 78 4XX 0.18725 -0.02664 0.01772 0.04454 0.05181 79 4YY -0.19235 0.18645 0.25469 0.11346 0.04761 80 4ZZ -0.04034 -0.19239 -0.30049 -0.14115 -0.10856 81 4XY 0.00220 0.41654 -0.17610 0.07118 0.07473 82 4XZ -0.02244 -0.23381 -0.40883 0.33663 0.26528 83 4YZ -0.13144 -0.15130 0.11117 -0.03594 -0.03297 84 10 C 1S -0.00985 0.04396 0.06538 0.02763 0.01958 85 2S 0.11042 0.18045 0.40597 0.12420 0.14270 86 2PX -0.00162 0.00913 0.05074 0.04277 0.03761 87 2PY 0.06510 -0.06953 -0.10564 0.02620 0.04198 88 2PZ 0.01188 -0.04650 -0.02778 -0.07774 -0.05022 89 3S 0.08900 -1.42386 -2.42240 -0.74535 -0.58683 90 3PX -0.12474 0.47686 0.45751 0.37554 0.28487 91 3PY -0.04224 -0.52462 -0.55150 0.08949 0.04151 92 3PZ -0.02876 -0.39713 -0.84810 -0.25873 -0.22569 93 4XX 0.18764 0.02672 -0.01778 0.04508 0.04996 94 4YY -0.19346 -0.18636 -0.25469 0.11331 0.04806 95 4ZZ -0.03921 0.19226 0.30055 -0.14141 -0.10721 96 4XY -0.00140 0.41659 -0.17616 -0.07161 -0.07392 97 4XZ -0.02131 0.23385 0.40875 0.33669 0.26488 98 4YZ 0.13230 -0.15133 0.11088 0.03637 0.03471 99 11 H 1S -0.05917 0.05034 0.15290 0.04300 0.02790 100 2S -0.01970 0.04194 0.03882 0.00953 0.00201 101 12 H 1S -0.03995 0.10069 0.04602 -0.08679 -0.07707 102 2S 0.09404 -0.14565 0.05671 -0.04104 -0.01104 103 13 H 1S -0.06055 -0.05042 -0.15287 0.04279 0.02601 104 2S -0.02008 -0.04195 -0.03882 0.00956 0.00230 105 14 H 1S -0.03993 -0.10059 -0.04594 -0.08629 -0.07843 106 2S 0.09430 0.14568 -0.05677 -0.04100 -0.01077 107 15 C 1S -0.00061 0.00000 0.00000 0.01083 -0.00769 108 2S 0.01231 0.00003 0.00002 -0.07469 -0.05409 109 2PX 0.00231 -0.00001 0.00001 -0.07588 0.00542 110 2PY 0.00000 0.00338 0.03743 0.00002 0.00010 111 2PZ -0.00927 -0.00002 -0.00001 0.01250 0.00981 112 3S -0.01736 -0.00003 0.00005 -0.27355 0.26648 113 3PX 0.04707 -0.00002 0.00000 0.04696 -0.01716 114 3PY 0.00018 -0.00972 0.00778 0.00008 0.00005 115 3PZ 0.09403 0.00009 0.00004 0.08546 -0.16284 116 4XX 0.06670 0.00003 -0.00001 0.29324 -0.46619 117 4YY -0.00072 -0.00003 -0.00001 -0.02661 0.07585 118 4ZZ -0.05714 -0.00002 0.00001 -0.24172 0.40533 119 4XY -0.00006 0.08083 0.05163 0.00015 -0.00016 120 4XZ 0.08229 0.00008 0.00000 0.31881 -0.50254 121 4YZ -0.00077 0.23686 0.05657 0.00017 -0.00025 122 16 C 1S 0.00089 -0.00842 0.00474 0.00018 0.01218 123 2S 0.03946 -0.36746 -0.19127 -0.20405 0.12894 124 2PX 0.01651 0.01831 0.02788 -0.02976 -0.03557 125 2PY -0.00426 0.02376 0.00940 -0.04390 0.06332 126 2PZ -0.00451 -0.08003 -0.06929 -0.02485 0.00150 127 3S -0.05958 1.19226 0.22133 0.17517 -0.29060 128 3PX -0.05197 -0.19460 -0.02651 0.07166 0.09065 129 3PY 0.00487 0.59559 0.14926 0.02062 -0.04027 130 3PZ -0.04737 0.36005 0.08290 0.10526 -0.26507 131 4XX 0.03397 0.12196 0.08441 -0.14916 0.21450 132 4YY 0.02166 0.01839 -0.00079 0.06706 -0.04137 133 4ZZ -0.07711 -0.06537 -0.03464 0.15129 -0.17548 134 4XY 0.03622 0.06440 0.01433 -0.02650 0.02811 135 4XZ 0.00158 -0.09732 -0.02498 -0.08349 0.13353 136 4YZ 0.02084 -0.01515 -0.01857 -0.00597 0.03290 137 17 C 1S 0.00091 0.00842 -0.00475 0.00024 0.01219 138 2S 0.03858 0.36739 0.19121 -0.20299 0.13095 139 2PX 0.01678 -0.01829 -0.02789 -0.02991 -0.03605 140 2PY 0.00430 0.02383 0.00945 0.04405 -0.06362 141 2PZ -0.00485 0.08003 0.06930 -0.02461 0.00196 142 3S -0.05766 -1.19221 -0.22129 0.17032 -0.29346 143 3PX -0.05384 0.19446 0.02646 0.07256 0.09004 144 3PY -0.00659 0.59546 0.14913 -0.01866 0.04002 145 3PZ -0.04622 -0.35980 -0.08282 0.10294 -0.26747 146 4XX 0.03440 -0.12208 -0.08443 -0.14925 0.21451 147 4YY 0.02163 -0.01835 0.00083 0.06692 -0.04090 148 4ZZ -0.07733 0.06546 0.03465 0.15135 -0.17635 149 4XY -0.03712 0.06437 0.01429 0.02637 -0.02667 150 4XZ 0.00056 0.09719 0.02492 -0.08356 0.13340 151 4YZ -0.02132 -0.01514 -0.01858 0.00570 -0.03152 152 18 H 1S 0.02405 0.00001 -0.00002 0.21026 -0.31988 153 2S -0.04660 -0.00005 -0.00003 -0.07599 0.17244 154 19 H 1S 0.00813 0.04328 0.02860 -0.08278 0.05768 155 2S -0.01602 0.13934 0.05023 0.05043 -0.09752 156 20 H 1S 0.00825 -0.04328 -0.02860 -0.08308 0.05820 157 2S -0.01527 -0.13920 -0.05018 0.04978 -0.09776 158 21 H 1S -0.02871 -0.00005 0.00000 -0.16007 0.26473 159 2S 0.06649 0.00004 0.00000 0.15915 -0.19539 160 22 O 1S -0.00182 -0.00997 -0.00039 -0.00026 -0.00145 161 2S 0.00620 0.05963 0.09280 -0.04560 -0.07378 162 2PX 0.00103 0.06186 0.03363 0.03637 -0.04353 163 2PY 0.00545 -0.02895 -0.01158 0.01814 -0.00066 164 2PZ 0.00474 -0.01782 -0.01646 0.01276 -0.04439 165 3S 0.00950 0.20610 -0.11775 0.07792 0.24238 166 3PX 0.01099 -0.02367 -0.06055 -0.19544 0.30261 167 3PY -0.00904 -0.02831 0.04095 -0.07107 -0.04076 168 3PZ -0.01426 -0.07313 0.01738 -0.08140 0.13236 169 4XX 0.08111 0.01606 -0.01831 -0.08823 0.09004 170 4YY -0.00833 -0.03703 -0.02055 -0.00567 0.05425 171 4ZZ -0.08907 -0.00539 0.04702 0.09334 -0.14430 172 4XY -0.02201 0.07596 0.02415 0.19263 -0.25660 173 4XZ 0.04358 0.15726 0.10826 -0.00639 -0.00251 174 4YZ 0.06576 0.12431 0.02258 0.22323 -0.35004 175 23 O 1S -0.00190 0.00997 0.00039 -0.00025 -0.00142 176 2S 0.00676 -0.05958 -0.09272 -0.04548 -0.07428 177 2PX 0.00144 -0.06187 -0.03363 0.03631 -0.04359 178 2PY -0.00509 -0.02894 -0.01157 -0.01816 0.00036 179 2PZ 0.00466 0.01786 0.01648 0.01277 -0.04428 180 3S 0.01026 -0.20629 0.11755 0.07653 0.24218 181 3PX 0.01048 0.02358 0.06051 -0.19590 0.30230 182 3PY 0.00891 -0.02838 0.04086 0.07096 0.04149 183 3PZ -0.01477 0.07309 -0.01741 -0.08121 0.13205 184 4XX 0.08112 -0.01616 0.01829 -0.08843 0.09013 185 4YY -0.00844 0.03702 0.02054 -0.00548 0.05453 186 4ZZ -0.08910 0.00550 -0.04698 0.09345 -0.14462 187 4XY 0.02149 0.07587 0.02415 -0.19256 0.25676 188 4XZ 0.04427 -0.15727 -0.10825 -0.00682 -0.00296 189 4YZ -0.06643 0.12421 0.02259 -0.22311 0.34920 161 162 163 164 165 V V V V V Eigenvalues -- 2.46403 2.48231 2.51090 2.55031 2.59075 1 1 C 1S -0.02508 0.01474 0.05073 -0.00066 -0.01786 2 2S -0.37429 0.05474 1.35947 -0.30944 -0.07789 3 2PX 0.05353 0.00854 -0.04872 -0.04029 0.01669 4 2PY 0.08983 0.03620 -0.26538 0.08186 -0.01826 5 2PZ 0.00644 -0.03258 0.05697 0.01844 0.04291 6 3S 0.92260 -0.29443 -3.35868 0.33535 0.42623 7 3PX 0.05919 0.22932 -0.14476 -0.10546 0.00030 8 3PY -0.57263 -0.20833 1.97219 -0.28108 -0.26109 9 3PZ -0.38476 -0.01377 -0.07878 0.27511 -0.01282 10 4XX -0.05096 -0.00698 -0.02807 0.05660 -0.01797 11 4YY 0.01498 0.01974 -0.02848 -0.02538 -0.16621 12 4ZZ 0.06315 -0.00096 -0.22481 0.06607 0.19160 13 4XY -0.14991 -0.02454 -0.04544 0.11444 0.04495 14 4XZ -0.03733 -0.03441 0.07064 0.01864 -0.11923 15 4YZ -0.02557 -0.00002 -0.02002 -0.01543 -0.05942 16 2 H 1S -0.03212 0.07600 -0.08032 0.04839 0.08544 17 2S 0.14728 0.08410 -0.41559 0.09983 0.05689 18 3 C 1S -0.00595 -0.01120 0.03361 -0.00078 0.00611 19 2S -0.26034 -0.07162 0.50570 0.00684 -0.26924 20 2PX -0.02304 0.02243 0.01188 0.00400 0.01093 21 2PY -0.00810 -0.02991 0.09939 -0.01654 -0.04621 22 2PZ 0.08620 0.00319 -0.19658 0.02261 0.13503 23 3S 0.18587 0.24942 0.15430 -0.34923 -0.00044 24 3PX -0.04586 -0.14505 0.34433 -0.04173 -0.09651 25 3PY 0.07792 0.15951 0.42977 -0.09099 -0.02890 26 3PZ -0.23458 -0.03375 -0.35032 0.25983 0.00322 27 4XX -0.09227 -0.09033 0.25636 -0.02145 0.06732 28 4YY -0.00095 0.03977 -0.15246 0.02369 0.00971 29 4ZZ 0.15139 0.04448 -0.15501 -0.01754 0.00485 30 4XY 0.06408 -0.00806 -0.02009 0.01093 -0.00502 31 4XZ 0.02344 -0.05512 0.14286 -0.05765 0.03968 32 4YZ 0.08443 -0.01310 -0.04088 -0.05363 0.09425 33 4 H 1S -0.04789 -0.08392 0.14969 0.00695 -0.03566 34 2S 0.05820 -0.05805 0.00372 -0.04992 -0.00684 35 5 C 1S 0.00590 0.01121 -0.03358 0.00077 0.00612 36 2S 0.26035 0.07170 -0.50542 -0.00679 -0.26884 37 2PX 0.02308 -0.02242 -0.01184 -0.00400 0.01091 38 2PY -0.00800 -0.02994 0.09940 -0.01659 0.04620 39 2PZ -0.08636 -0.00322 0.19656 -0.02271 0.13492 40 3S -0.18334 -0.24998 -0.15516 0.34945 -0.00030 41 3PX 0.04601 0.14503 -0.34475 0.04180 -0.09620 42 3PY 0.07701 0.15968 0.42964 -0.09099 0.02889 43 3PZ 0.23378 0.03395 0.35098 -0.25993 0.00313 44 4XX 0.09182 0.09042 -0.25616 0.02137 0.06735 45 4YY 0.00058 -0.03973 0.15255 -0.02365 0.00979 46 4ZZ -0.15061 -0.04461 0.15470 0.01757 0.00468 47 4XY 0.06437 -0.00811 -0.02022 0.01093 0.00516 48 4XZ -0.02403 0.05518 -0.14260 0.05767 0.03974 49 4YZ 0.08428 -0.01297 -0.04088 -0.05353 -0.09423 50 6 H 1S 0.04720 0.08408 -0.14954 -0.00694 -0.03559 51 2S -0.05813 0.05804 -0.00394 0.04992 -0.00678 52 7 C 1S 0.02526 -0.01476 -0.05079 0.00068 -0.01783 53 2S 0.37475 -0.05501 -1.35955 0.30956 -0.07722 54 2PX -0.05379 -0.00847 0.04890 0.04026 0.01668 55 2PY 0.08960 0.03619 -0.26526 0.08182 0.01843 56 2PZ -0.00627 0.03252 -0.05701 -0.01848 0.04295 57 3S -0.92754 0.29548 3.36059 -0.33604 0.42468 58 3PX -0.05937 -0.22931 0.14499 0.10545 0.00012 59 3PY -0.57405 -0.20809 1.97281 -0.28113 0.25991 60 3PZ 0.38430 0.01382 0.07887 -0.27512 -0.01286 61 4XX 0.05156 0.00692 0.02770 -0.05666 -0.01797 62 4YY -0.01579 -0.01951 0.02907 0.02555 -0.16627 63 4ZZ -0.06280 0.00084 0.22458 -0.06619 0.19151 64 4XY -0.15054 -0.02446 -0.04502 0.11447 -0.04489 65 4XZ 0.03811 0.03427 -0.07111 -0.01846 -0.11919 66 4YZ -0.02569 -0.00007 -0.02010 -0.01547 0.05930 67 8 H 1S 0.03288 -0.07618 0.07986 -0.04844 0.08535 68 2S -0.14762 -0.08407 0.41587 -0.09974 0.05661 69 9 C 1S 0.03937 0.01891 -0.05938 -0.02279 0.01117 70 2S 0.22485 0.11904 -0.62886 -0.30936 0.06260 71 2PX 0.03928 -0.02036 -0.08223 0.08465 0.02797 72 2PY 0.04885 0.02422 0.01848 -0.03709 -0.04625 73 2PZ -0.01613 -0.00555 0.04551 0.00684 -0.02313 74 3S -1.61555 -0.64052 3.58791 0.85109 -0.27586 75 3PX 0.67795 0.25345 -0.36201 -0.79659 0.14056 76 3PY 0.41743 0.32809 -0.95444 -0.26323 0.01741 77 3PZ -0.00493 -0.00349 0.90801 -0.27202 -0.08409 78 4XX 0.49424 0.11650 0.24171 -0.31527 -0.01618 79 4YY -0.14934 -0.08564 0.00074 0.11141 -0.01321 80 4ZZ -0.33097 -0.01896 -0.14397 0.26098 0.04190 81 4XY 0.18536 -0.02830 0.21207 -0.05995 0.06254 82 4XZ 0.11185 0.01613 0.02144 -0.13515 0.05704 83 4YZ 0.37742 0.05184 -0.18170 -0.13093 -0.01908 84 10 C 1S -0.03945 -0.01889 0.05943 0.02278 0.01112 85 2S -0.22550 -0.11891 0.62912 0.30928 0.06218 86 2PX -0.03942 0.02036 0.08232 -0.08467 0.02793 87 2PY 0.04864 0.02426 0.01857 -0.03714 0.04630 88 2PZ 0.01634 0.00551 -0.04563 -0.00681 -0.02310 89 3S 1.61790 0.64006 -3.58929 -0.85073 -0.27347 90 3PX -0.67920 -0.25316 0.36257 0.79650 0.14029 91 3PY 0.41732 0.32807 -0.95396 -0.26331 -0.01655 92 3PZ 0.00612 0.00349 -0.90880 0.27190 -0.08373 93 4XX -0.49454 -0.11651 -0.24166 0.31533 -0.01617 94 4YY 0.14899 0.08567 -0.00049 -0.11133 -0.01307 95 4ZZ 0.33170 0.01893 0.14365 -0.26111 0.04180 96 4XY 0.18575 -0.02833 0.21186 -0.05992 -0.06264 97 4XZ -0.11275 -0.01590 -0.02076 0.13493 0.05705 98 4YZ 0.37719 0.05185 -0.18176 -0.13086 0.01927 99 11 H 1S 0.45603 0.09647 -0.08305 -0.31403 0.00660 100 2S -0.06302 -0.04375 0.06270 -0.05507 -0.01005 101 12 H 1S 0.33656 0.05008 0.39255 -0.27403 -0.02149 102 2S -0.01502 0.07685 0.07857 -0.18960 -0.00031 103 13 H 1S -0.45617 -0.09643 0.08318 0.31401 0.00649 104 2S 0.06308 0.04376 -0.06274 0.05505 -0.01006 105 14 H 1S -0.33618 -0.05013 -0.39271 0.27404 -0.02135 106 2S 0.01508 -0.07691 -0.07861 0.18960 -0.00027 107 15 C 1S 0.00001 -0.00002 0.00003 0.00001 0.06992 108 2S 0.00015 0.00004 -0.00012 0.00000 -0.52150 109 2PX 0.00005 0.00009 -0.00018 0.00000 -0.55459 110 2PY 0.03668 0.03967 -0.07818 -0.03360 0.00017 111 2PZ -0.00004 -0.00003 0.00010 0.00003 0.23142 112 3S -0.00037 0.00054 -0.00084 -0.00013 -2.02847 113 3PX 0.00015 0.00010 -0.00020 0.00002 -0.79014 114 3PY 0.01436 0.01436 -0.18230 -0.15538 0.00004 115 3PZ 0.00035 -0.00007 0.00008 0.00004 0.12584 116 4XX 0.00113 -0.00025 0.00011 0.00011 -0.23396 117 4YY -0.00013 0.00012 -0.00002 0.00002 0.04868 118 4ZZ -0.00104 0.00008 -0.00001 -0.00011 0.36154 119 4XY -0.08037 0.03101 -0.23902 -0.26912 0.00004 120 4XZ 0.00112 -0.00027 0.00031 0.00014 0.43903 121 4YZ -0.14733 0.03253 -0.17306 -0.22881 0.00001 122 16 C 1S -0.00214 -0.01720 0.04823 0.00493 0.03520 123 2S -0.31543 0.27883 0.86428 -0.23796 0.02479 124 2PX 0.08214 -0.05430 -0.10795 -0.02428 0.21289 125 2PY -0.04998 0.15657 -0.11635 -0.15370 0.14409 126 2PZ -0.07603 0.03847 0.18669 0.02759 -0.07890 127 3S 0.49849 0.66914 -3.60622 -0.15333 -0.72390 128 3PX 0.00108 -0.79629 0.37051 0.77088 0.38362 129 3PY -0.06774 0.67610 -1.46011 -0.33615 -0.20790 130 3PZ 0.48485 0.08941 -1.56893 -0.42230 -0.54754 131 4XX 0.04144 0.38393 -0.05058 0.24728 -0.08913 132 4YY -0.08085 0.23522 -0.13793 -0.23372 0.08994 133 4ZZ 0.10117 -0.66181 0.04057 0.00388 0.04264 134 4XY 0.24091 -0.17450 -0.00337 0.43038 0.05005 135 4XZ 0.05352 0.05108 -0.13008 0.07097 0.38292 136 4YZ 0.27285 0.03701 0.05456 0.38525 -0.02217 137 17 C 1S 0.00209 0.01720 -0.04822 -0.00493 0.03525 138 2S 0.31500 -0.27856 -0.86489 0.23772 0.02532 139 2PX -0.08199 0.05419 0.10800 0.02427 0.21272 140 2PY -0.04969 0.15656 -0.11628 -0.15363 -0.14384 141 2PZ 0.07603 -0.03841 -0.18681 -0.02762 -0.07869 142 3S -0.49733 -0.66924 3.60656 0.15357 -0.72629 143 3PX -0.00166 0.79634 -0.37017 -0.77082 0.38405 144 3PY -0.06791 0.67618 -1.46024 -0.33614 0.20925 145 3PZ -0.48361 -0.08951 1.56886 0.42231 -0.54860 146 4XX -0.04241 -0.38387 0.05046 -0.24727 -0.08912 147 4YY 0.08094 -0.23528 0.13815 0.23376 0.08952 148 4ZZ -0.10032 0.66175 -0.04047 -0.00388 0.04293 149 4XY 0.24105 -0.17453 -0.00336 0.43039 -0.05007 150 4XZ -0.05418 -0.05114 0.13028 -0.07092 0.38278 151 4YZ 0.27305 0.03684 0.05465 0.38536 0.02223 152 18 H 1S 0.00077 -0.00015 0.00014 0.00009 0.09882 153 2S -0.00043 0.00001 0.00004 -0.00002 0.16895 154 19 H 1S -0.06762 0.21985 -0.12559 -0.21419 0.04143 155 2S 0.04560 0.13725 -0.45844 -0.20318 -0.21069 156 20 H 1S 0.06740 -0.21999 0.12560 0.21425 0.04127 157 2S -0.04512 -0.13722 0.45832 0.20305 -0.21113 158 21 H 1S -0.00059 0.00015 -0.00008 -0.00003 -0.05143 159 2S 0.00044 -0.00014 0.00012 0.00006 0.09253 160 22 O 1S -0.00432 -0.00644 0.00305 -0.00867 -0.05992 161 2S 0.05263 -0.12568 0.01309 0.09590 -0.88773 162 2PX 0.00560 0.01809 -0.02184 0.00400 0.02166 163 2PY -0.04874 0.04544 0.02105 -0.04007 0.08840 164 2PZ -0.00567 0.07363 0.00260 -0.02449 -0.01888 165 3S 0.14199 0.46112 -0.69188 -0.28284 2.91834 166 3PX 0.07642 -0.06068 -0.31802 -0.14788 0.12626 167 3PY 0.11250 -0.20564 -0.01325 0.04840 -1.22935 168 3PZ 0.02241 -0.34430 0.10308 0.12668 -0.15663 169 4XX -0.08782 -0.43104 -0.12594 -0.24940 -0.20952 170 4YY -0.04331 0.03494 0.15351 0.01673 0.38884 171 4ZZ 0.11229 0.33024 0.01570 0.20946 -0.45708 172 4XY 0.01683 -0.01580 -0.06750 0.04738 0.07667 173 4XZ 0.03053 -0.14826 -0.32960 -0.17565 -0.29671 174 4YZ -0.16064 0.30289 -0.06330 -0.16858 0.11753 175 23 O 1S 0.00435 0.00646 -0.00308 0.00866 -0.05993 176 2S -0.05216 0.12589 -0.01361 -0.09594 -0.88798 177 2PX -0.00540 -0.01811 0.02191 -0.00395 0.02164 178 2PY -0.04874 0.04545 0.02098 -0.04009 -0.08841 179 2PZ 0.00586 -0.07368 -0.00259 0.02451 -0.01891 180 3S -0.14363 -0.46178 0.69352 0.28295 2.91866 181 3PX -0.07776 0.06098 0.31778 0.14775 0.12607 182 3PY 0.11209 -0.20592 -0.01258 0.04848 1.22965 183 3PZ -0.02300 0.34444 -0.10331 -0.12681 -0.15655 184 4XX 0.08747 0.43105 0.12581 0.24940 -0.20947 185 4YY 0.04298 -0.03489 -0.15333 -0.01670 0.38904 186 4ZZ -0.11152 -0.33018 -0.01594 -0.20954 -0.45730 187 4XY 0.01569 -0.01549 -0.06781 0.04730 -0.07675 188 4XZ -0.03045 0.14839 0.32943 0.17565 -0.29705 189 4YZ -0.16225 0.30314 -0.06364 -0.16878 -0.11748 166 167 168 169 170 V V V V V Eigenvalues -- 2.63365 2.64877 2.67413 2.69191 2.70154 1 1 C 1S -0.05413 -0.05193 -0.02392 0.00081 -0.03853 2 2S 0.04557 -0.62933 -0.08573 -0.04801 -0.13536 3 2PX -0.00929 -0.04058 -0.03451 0.13809 0.04862 4 2PY -0.15266 0.03801 -0.05988 0.07926 -0.04813 5 2PZ 0.18914 0.17893 0.15330 -0.29824 -0.10045 6 3S 1.38335 3.38514 1.14500 -0.30799 0.97596 7 3PX 0.05248 0.08680 0.27485 0.47218 0.25897 8 3PY -0.60176 -1.77729 -0.46417 0.09723 -0.30827 9 3PZ 0.30099 0.49033 0.16010 -0.94192 -0.14639 10 4XX -0.18385 -0.23223 -0.17969 0.30639 0.17229 11 4YY -0.40609 0.20150 0.06919 -0.24846 -0.04777 12 4ZZ 0.51747 0.11912 0.19381 -0.12379 -0.13596 13 4XY 0.06519 -0.01231 -0.20387 -0.24666 -0.02799 14 4XZ -0.49755 -0.14814 0.13545 -0.23658 -0.36099 15 4YZ -0.21698 -0.23652 -0.02093 0.64356 0.00359 16 2 H 1S 0.21219 -0.07823 -0.05440 0.12661 0.00985 17 2S 0.01095 0.32950 0.18036 -0.07067 0.05849 18 3 C 1S 0.03416 0.09825 0.01677 -0.02484 -0.03170 19 2S 0.01162 0.30065 0.03275 0.09108 0.02915 20 2PX -0.05888 -0.02230 -0.02891 0.07515 0.00745 21 2PY -0.28016 0.22336 -0.07157 0.04775 -0.26000 22 2PZ 0.31087 0.14280 0.04411 -0.24035 0.02440 23 3S -0.97806 -5.02890 -0.68742 1.02064 0.61386 24 3PX -0.11734 -0.58152 -0.31136 0.10586 -0.14408 25 3PY -0.03653 1.51072 -0.19705 0.40715 -0.46334 26 3PZ 0.54200 1.79963 0.53134 -0.46995 0.13280 27 4XX 0.27210 0.60352 0.01145 -0.11510 -0.16621 28 4YY -0.12362 -0.52913 0.12810 -0.21195 0.48000 29 4ZZ -0.17616 -0.09101 -0.07248 0.44499 -0.32393 30 4XY -0.06295 0.11794 -0.26703 0.07475 0.30697 31 4XZ -0.01320 0.27534 0.31282 -0.26527 -0.09511 32 4YZ 0.38470 -0.21225 0.24053 -0.16990 -0.00809 33 4 H 1S -0.10214 0.23671 -0.04231 -0.12054 0.05025 34 2S -0.06388 -0.54343 -0.05491 0.11282 -0.04522 35 5 C 1S 0.03413 -0.09827 -0.01677 -0.02484 0.03169 36 2S 0.01144 -0.30066 -0.03275 0.09108 -0.02904 37 2PX -0.05896 0.02227 0.02894 0.07514 -0.00736 38 2PY 0.28029 0.22327 -0.07138 -0.04740 -0.25999 39 2PZ 0.31091 -0.14288 -0.04410 -0.24025 -0.02458 40 3S -0.97635 5.02953 0.68784 1.02033 -0.61343 41 3PX -0.11741 0.58141 0.31145 0.10546 0.14419 42 3PY 0.03731 1.51111 -0.19729 -0.40649 -0.46359 43 3PZ 0.54160 -1.79977 -0.53156 -0.46932 -0.13303 44 4XX 0.27177 -0.60367 -0.01128 -0.11513 0.16606 45 4YY -0.12313 0.52924 -0.12859 -0.21149 -0.48005 46 4ZZ -0.17625 0.09105 0.07295 0.44466 0.32421 47 4XY 0.06338 0.11770 -0.26697 -0.07471 0.30707 48 4XZ -0.01286 -0.27536 -0.31320 -0.26505 0.09497 49 4YZ -0.38489 -0.21209 0.24031 0.16948 -0.00815 50 6 H 1S -0.10223 -0.23670 0.04210 -0.12053 -0.05036 51 2S -0.06371 0.54353 0.05504 0.11270 0.04527 52 7 C 1S -0.05414 0.05196 0.02388 0.00075 0.03852 53 2S 0.04570 0.62946 0.08577 -0.04823 0.13537 54 2PX -0.00932 0.04057 0.03465 0.13809 -0.04851 55 2PY 0.15270 0.03800 -0.05983 -0.07909 -0.04818 56 2PZ 0.18916 -0.17900 -0.15351 -0.29817 0.10025 57 3S 1.38321 -3.38635 -1.14446 -0.30595 -0.97587 58 3PX 0.05259 -0.08653 -0.27410 0.47262 -0.25838 59 3PY 0.60150 -1.77783 -0.46390 -0.09619 -0.30814 60 3PZ 0.30094 -0.49064 -0.16085 -0.94182 0.14586 61 4XX -0.18392 0.23234 0.17991 0.30617 -0.17201 62 4YY -0.40616 -0.20140 -0.06993 -0.24817 0.04750 63 4ZZ 0.51763 -0.11932 -0.19346 -0.12379 0.13588 64 4XY -0.06490 -0.01225 -0.20353 0.24701 -0.02784 65 4XZ -0.49739 0.14841 -0.13611 -0.23658 0.36067 66 4YZ 0.21666 -0.23659 -0.02145 -0.64358 0.00324 67 8 H 1S 0.21216 0.07823 0.05476 0.12657 -0.00969 68 2S 0.01097 -0.32967 -0.18046 -0.07041 -0.05848 69 9 C 1S 0.02391 0.03328 -0.04112 0.03999 0.00903 70 2S -0.03245 0.11076 0.09433 -0.08824 -0.10456 71 2PX 0.09883 0.07549 0.02237 0.13927 0.11334 72 2PY -0.10491 0.03646 -0.20045 -0.05901 -0.08090 73 2PZ -0.10331 -0.06901 -0.00134 -0.13510 -0.07869 74 3S -0.42231 -1.90254 0.33645 -0.74449 -0.19551 75 3PX 0.21712 0.22283 0.09268 0.26652 0.00351 76 3PY 0.01100 0.55356 -0.58783 -0.23334 -0.51649 77 3PZ -0.14154 -0.36524 -0.32626 -0.26525 -0.41987 78 4XX -0.03596 -0.00306 -0.40776 -0.04993 -0.02437 79 4YY -0.03393 -0.12054 0.64051 0.13710 0.21853 80 4ZZ 0.14062 0.16702 -0.38147 -0.00608 -0.12927 81 4XY 0.17695 -0.07118 -0.09526 0.16359 0.20610 82 4XZ 0.16103 -0.00164 0.01998 0.31303 0.23003 83 4YZ -0.12557 0.05702 0.16673 -0.19239 -0.27280 84 10 C 1S 0.02388 -0.03330 0.04118 0.03994 -0.00899 85 2S -0.03230 -0.11083 -0.09451 -0.08826 0.10443 86 2PX 0.09879 -0.07555 -0.02214 0.13934 -0.11317 87 2PY 0.10509 0.03637 -0.20032 0.05935 -0.08085 88 2PZ -0.10329 0.06908 0.00105 -0.13519 0.07855 89 3S -0.42199 1.90310 -0.33753 -0.74409 0.19486 90 3PX 0.21722 -0.22301 -0.09221 0.26656 -0.00314 91 3PY -0.01045 0.55345 -0.58767 0.23455 -0.51645 92 3PZ -0.14176 0.36570 0.32571 -0.26584 0.41946 93 4XX -0.03602 0.00303 0.40770 -0.05018 0.02425 94 4YY -0.03356 0.12047 -0.64045 0.13788 -0.21826 95 4ZZ 0.14017 -0.16697 0.38165 -0.00673 0.12923 96 4XY -0.17689 -0.07109 -0.09549 -0.16371 0.20595 97 4XZ 0.16108 0.00145 -0.01957 0.31315 -0.22963 98 4YZ 0.12555 0.05710 0.16671 0.19251 -0.27277 99 11 H 1S -0.06015 0.00912 0.10633 -0.05588 -0.09892 100 2S 0.05515 0.06573 -0.07640 -0.01116 0.02807 101 12 H 1S -0.04857 -0.11853 -0.13754 -0.01472 0.01252 102 2S -0.02622 -0.00975 0.01625 0.00726 -0.16677 103 13 H 1S -0.06002 -0.00915 -0.10644 -0.05579 0.09886 104 2S 0.05511 -0.06568 0.07643 -0.01117 -0.02809 105 14 H 1S -0.04860 0.11855 0.13749 -0.01481 -0.01256 106 2S -0.02622 0.00973 -0.01624 0.00719 0.16676 107 15 C 1S -0.01810 -0.00002 0.00000 0.00095 -0.00002 108 2S 0.09343 -0.00005 0.00005 0.00624 -0.00003 109 2PX 0.13553 0.00004 0.00005 -0.00709 0.00002 110 2PY -0.00007 0.20411 -0.03179 -0.00004 0.25206 111 2PZ -0.06321 -0.00002 -0.00001 0.00808 0.00000 112 3S 0.55570 0.00042 0.00014 0.01252 0.00029 113 3PX 0.27080 0.00020 0.00004 -0.04983 0.00007 114 3PY -0.00007 0.27701 0.03392 -0.00011 0.31132 115 3PZ -0.05894 0.00003 -0.00003 -0.00054 -0.00003 116 4XX 0.13496 0.00005 0.00003 -0.04573 -0.00003 117 4YY -0.07110 0.00003 0.00000 0.02745 0.00009 118 4ZZ -0.08704 -0.00011 -0.00005 -0.01001 -0.00013 119 4XY -0.00006 0.24073 -0.02579 -0.00007 0.30074 120 4XZ -0.13205 -0.00002 0.00000 0.02863 0.00003 121 4YZ 0.00002 -0.18567 -0.04119 0.00007 -0.17844 122 16 C 1S -0.00053 -0.02799 -0.03239 -0.00363 -0.03669 123 2S -0.09762 -0.06968 0.02602 0.00391 -0.13799 124 2PX -0.07292 0.06515 -0.05222 -0.04973 0.04103 125 2PY -0.01537 0.16734 0.13822 -0.02836 0.24570 126 2PZ -0.02388 -0.00986 0.04918 0.04012 -0.03651 127 3S 0.17557 0.88755 1.13296 0.11388 1.35882 128 3PX -0.05828 0.31559 -0.02501 -0.06622 0.21482 129 3PY 0.01131 0.39799 0.47814 -0.00629 0.74118 130 3PZ 0.13985 -0.01748 0.06112 0.04129 0.13480 131 4XX 0.00124 -0.15783 -0.14296 0.01830 -0.28334 132 4YY 0.00497 0.30290 0.26160 -0.00757 0.47766 133 4ZZ 0.04357 -0.14321 -0.14212 0.01159 -0.14485 134 4XY -0.04980 -0.00772 0.01434 0.04384 0.04213 135 4XZ -0.12449 0.13186 -0.07364 -0.05762 0.03473 136 4YZ 0.03508 0.07077 0.13429 -0.03448 0.16966 137 17 C 1S -0.00056 0.02798 0.03239 -0.00371 0.03668 138 2S -0.09774 0.06971 -0.02612 0.00379 0.13788 139 2PX -0.07291 -0.06516 0.05214 -0.04981 -0.04112 140 2PY 0.01513 0.16733 0.13827 0.02802 0.24576 141 2PZ -0.02393 0.00986 -0.04916 0.04017 0.03658 142 3S 0.17691 -0.88738 -1.13263 0.11706 -1.35846 143 3PX -0.05840 -0.31560 0.02494 -0.06638 -0.21482 144 3PY -0.01202 0.39810 0.47819 0.00471 0.74127 145 3PZ 0.14016 0.01762 -0.06088 0.04182 -0.13460 146 4XX 0.00092 0.15780 0.14295 0.01796 0.28336 147 4YY 0.00542 -0.30296 -0.26161 -0.00691 -0.47767 148 4ZZ 0.04346 0.14323 0.14218 0.01128 0.14489 149 4XY 0.04990 -0.00768 0.01432 -0.04388 0.04209 150 4XZ -0.12451 -0.13191 0.07351 -0.05776 -0.03483 151 4YZ -0.03518 0.07069 0.13423 0.03416 0.16959 152 18 H 1S -0.02423 0.00000 0.00001 0.00767 0.00004 153 2S -0.03171 -0.00006 -0.00002 -0.01820 -0.00005 154 19 H 1S -0.07151 -0.06431 -0.11101 0.00700 -0.13250 155 2S 0.09408 -0.03089 0.02668 -0.02268 0.14497 156 20 H 1S -0.07159 0.06424 0.11093 0.00679 0.13241 157 2S 0.09426 0.03091 -0.02662 -0.02236 -0.14496 158 21 H 1S -0.00399 -0.00001 -0.00001 0.00065 -0.00001 159 2S 0.00093 0.00003 -0.00002 -0.03059 -0.00003 160 22 O 1S 0.01340 0.02871 0.00078 0.00860 0.01841 161 2S 0.22193 0.12042 -0.13259 0.02299 0.17835 162 2PX -0.00281 -0.04673 -0.03852 -0.01587 -0.03133 163 2PY -0.02109 0.02668 0.01905 -0.00303 0.01284 164 2PZ -0.00247 -0.00462 0.01574 0.00281 0.01090 165 3S -0.73310 -0.60877 0.29416 -0.16380 -0.55922 166 3PX -0.03771 0.14279 0.14029 -0.05271 0.18047 167 3PY 0.31239 0.21029 -0.11302 0.03611 0.24473 168 3PZ 0.03288 0.08088 -0.06894 0.06914 0.02554 169 4XX 0.07716 0.03784 0.00161 -0.03454 0.04857 170 4YY -0.15833 -0.09898 0.00950 0.07968 -0.15041 171 4ZZ 0.14216 0.17427 -0.00750 -0.00099 0.11916 172 4XY -0.00323 -0.10296 -0.03266 0.04736 -0.12646 173 4XZ 0.02765 0.10521 -0.07219 0.08335 0.09623 174 4YZ -0.02036 -0.05614 -0.00448 -0.02035 -0.04156 175 23 O 1S 0.01341 -0.02870 -0.00076 0.00860 -0.01839 176 2S 0.22196 -0.12012 0.13273 0.02284 -0.17812 177 2PX -0.00286 0.04673 0.03850 -0.01593 0.03131 178 2PY 0.02107 0.02672 0.01906 0.00298 0.01289 179 2PZ -0.00244 0.00463 -0.01575 0.00284 -0.01091 180 3S -0.73321 0.60793 -0.29480 -0.16335 0.55846 181 3PX -0.03751 -0.14284 -0.14037 -0.05235 -0.18055 182 3PY -0.31250 0.20998 -0.11324 -0.03594 0.24448 183 3PZ 0.03283 -0.08094 0.06904 0.06899 -0.02544 184 4XX 0.07726 -0.03776 -0.00159 -0.03453 -0.04857 185 4YY -0.15843 0.09886 -0.00952 0.07963 0.15044 186 4ZZ 0.14215 -0.17414 0.00760 -0.00097 -0.11903 187 4XY 0.00333 -0.10295 -0.03269 -0.04721 -0.12648 188 4XZ 0.02776 -0.10521 0.07229 0.08328 -0.09609 189 4YZ 0.02037 -0.05618 -0.00448 0.02035 -0.04157 171 172 173 174 175 V V V V V Eigenvalues -- 2.75482 2.76747 2.80348 2.88872 2.89682 1 1 C 1S 0.06134 -0.00199 0.03634 -0.00862 -0.00692 2 2S 0.71410 -0.02003 0.69376 -0.23910 -0.03731 3 2PX -0.09114 0.01409 -0.01626 -0.00756 0.00015 4 2PY 0.00835 0.02068 -0.09560 0.01205 0.01430 5 2PZ -0.07777 -0.05731 0.03392 0.06619 -0.02127 6 3S -3.70868 -0.05230 -1.82346 0.73459 0.16357 7 3PX -0.30052 0.05166 0.25758 -0.09295 0.08972 8 3PY 1.68508 0.06026 0.93281 -0.35543 -0.07925 9 3PZ -0.04696 -0.21200 -0.13357 0.13835 -0.23603 10 4XX 0.04679 0.05633 -0.13146 0.00878 0.02633 11 4YY -0.18328 -0.01418 -0.00460 0.03821 -0.02720 12 4ZZ -0.07063 -0.06634 -0.01637 0.06536 -0.01435 13 4XY 0.15340 -0.04126 -0.13467 0.04442 -0.03994 14 4XZ 0.37394 0.02758 0.04935 -0.01290 -0.01002 15 4YZ 0.12627 0.08865 0.02991 -0.09269 0.06256 16 2 H 1S 0.12087 -0.01521 -0.00916 -0.01742 0.00381 17 2S -0.40284 -0.00154 -0.13151 0.09001 0.03003 18 3 C 1S -0.04008 -0.00684 0.00404 0.00279 -0.00579 19 2S -0.23152 -0.07711 0.23595 -0.02899 0.00815 20 2PX 0.01058 0.01547 -0.00220 -0.01026 -0.00749 21 2PY 0.10284 0.04751 -0.00634 -0.06862 0.00494 22 2PZ -0.13161 -0.04107 -0.08865 0.06092 -0.01963 23 3S 2.98412 0.29228 0.55100 -0.35798 0.15493 24 3PX 0.51780 0.01627 0.20634 -0.09574 0.01471 25 3PY -0.56382 0.02855 0.05685 -0.11422 0.07369 26 3PZ -1.49584 -0.16271 -0.29014 0.30976 -0.06476 27 4XX -0.19120 -0.03673 -0.04940 0.01628 -0.01646 28 4YY -0.14176 0.00689 0.04343 0.10187 -0.02425 29 4ZZ 0.31657 0.07786 -0.04153 -0.10128 0.03060 30 4XY -0.17735 0.01888 -0.14252 0.00263 0.00839 31 4XZ -0.08871 -0.00781 0.02211 0.02962 0.00256 32 4YZ 0.04731 -0.05948 0.03049 0.04488 -0.02853 33 4 H 1S -0.10420 0.00496 -0.00496 0.00116 -0.00084 34 2S 0.36860 0.02765 0.07109 -0.05301 0.00990 35 5 C 1S 0.04009 -0.00683 -0.00404 -0.00285 -0.00576 36 2S 0.23169 -0.07713 -0.23593 0.02905 0.00790 37 2PX -0.01061 0.01548 0.00218 0.01020 -0.00761 38 2PY 0.10292 -0.04760 -0.00628 -0.06866 -0.00415 39 2PZ 0.13167 -0.04108 0.08872 -0.06115 -0.01897 40 3S -2.98458 0.29186 -0.55125 0.35973 0.15112 41 3PX -0.51781 0.01635 -0.20643 0.09593 0.01371 42 3PY -0.56422 -0.02860 0.05678 -0.11496 -0.07218 43 3PZ 1.49606 -0.16268 0.29030 -0.31050 -0.06127 44 4XX 0.19132 -0.03664 0.04949 -0.01646 -0.01629 45 4YY 0.14162 0.00668 -0.04349 -0.10213 -0.02309 46 4ZZ -0.31665 0.07797 0.04144 0.10165 0.02943 47 4XY -0.17733 -0.01891 -0.14249 0.00257 -0.00834 48 4XZ 0.08872 -0.00786 -0.02208 -0.02963 0.00289 49 4YZ 0.04731 0.05950 0.03039 0.04514 0.02795 50 6 H 1S 0.10418 0.00498 0.00496 -0.00119 -0.00085 51 2S -0.36869 0.02767 -0.07114 0.05313 0.00934 52 7 C 1S -0.06136 -0.00199 -0.03634 0.00855 -0.00701 53 2S -0.71402 -0.02025 -0.69378 0.23876 -0.03967 54 2PX 0.09111 0.01409 0.01630 0.00756 0.00005 55 2PY 0.00840 -0.02070 -0.09557 0.01190 -0.01436 56 2PZ 0.07780 -0.05731 -0.03383 -0.06643 -0.02051 57 3S 3.70913 -0.05205 1.82356 -0.73305 0.17122 58 3PX 0.30021 0.05139 -0.25770 0.09397 0.08861 59 3PY 1.68549 -0.06016 0.93286 -0.35459 0.08290 60 3PZ 0.04731 -0.21189 0.13385 -0.14089 -0.23429 61 4XX -0.04701 0.05635 0.13135 -0.00850 0.02633 62 4YY 0.18336 -0.01415 0.00462 -0.03850 -0.02677 63 4ZZ 0.07076 -0.06634 0.01649 -0.06553 -0.01363 64 4XY 0.15338 0.04117 -0.13468 0.04485 0.03946 65 4XZ -0.37411 0.02767 -0.04944 0.01283 -0.01009 66 4YZ 0.12625 -0.08866 0.03001 -0.09337 -0.06150 67 8 H 1S -0.12089 -0.01522 0.00915 0.01749 0.00361 68 2S 0.40295 -0.00160 0.13156 -0.08969 0.03094 69 9 C 1S -0.04104 0.00381 -0.02655 0.00793 0.00894 70 2S -0.30561 0.06485 -0.18209 0.03350 0.08203 71 2PX -0.09169 -0.00981 -0.04024 0.02268 -0.00208 72 2PY 0.10016 -0.00973 -0.03296 0.01442 -0.02577 73 2PZ 0.12899 -0.00323 0.02942 -0.00388 -0.01684 74 3S 2.30802 -0.15637 1.42005 -0.41736 -0.29504 75 3PX -0.86200 0.11211 -0.16148 -0.05187 0.17955 76 3PY -0.06841 -0.03100 -0.48440 0.12883 -0.02618 77 3PZ 0.58978 -0.04381 0.19863 -0.06274 -0.06511 78 4XX 0.10762 -0.00545 -0.06034 0.00149 -0.02328 79 4YY -0.28567 0.01137 0.13265 -0.03258 0.01698 80 4ZZ 0.18431 -0.03011 -0.05825 0.04679 -0.00468 81 4XY -0.05965 0.02090 -0.00152 -0.00795 0.02350 82 4XZ -0.23425 0.03211 0.01054 -0.03161 0.03981 83 4YZ 0.06888 -0.00256 -0.01759 0.01264 -0.00458 84 10 C 1S 0.04105 0.00380 0.02655 -0.00783 0.00902 85 2S 0.30560 0.06477 0.18215 -0.03267 0.08236 86 2PX 0.09169 -0.00981 0.04024 -0.02270 -0.00189 87 2PY 0.10023 0.00971 -0.03293 0.01468 0.02560 88 2PZ -0.12899 -0.00321 -0.02942 0.00371 -0.01684 89 3S -2.30813 -0.15619 -1.42012 0.41431 -0.29911 90 3PX 0.86196 0.11194 0.16145 0.05374 0.17897 91 3PY -0.06823 0.03090 -0.48436 0.12909 0.02473 92 3PZ -0.59011 -0.04379 -0.19880 0.06211 -0.06574 93 4XX -0.10749 -0.00542 0.06033 -0.00173 -0.02320 94 4YY 0.28565 0.01127 -0.13267 0.03276 0.01657 95 4ZZ -0.18440 -0.03002 0.05825 -0.04683 -0.00418 96 4XY -0.05978 -0.02090 -0.00151 -0.00820 -0.02340 97 4XZ 0.23426 0.03203 -0.01055 0.03201 0.03943 98 4YZ 0.06910 0.00253 -0.01769 0.01274 0.00442 99 11 H 1S -0.15925 0.03404 -0.04629 -0.00602 0.03496 100 2S -0.02307 -0.04116 -0.01939 0.03640 -0.02696 101 12 H 1S 0.04764 -0.00820 0.04932 -0.04268 -0.00100 102 2S -0.04741 -0.02369 0.06032 -0.05339 -0.03970 103 13 H 1S 0.15926 0.03401 0.04629 0.00638 0.03492 104 2S 0.02294 -0.04118 0.01943 -0.03668 -0.02667 105 14 H 1S -0.04767 -0.00821 -0.04932 0.04266 -0.00142 106 2S 0.04743 -0.02371 -0.06030 0.05297 -0.04019 107 15 C 1S -0.00002 0.02965 -0.00005 -0.00039 -0.07565 108 2S 0.00002 -0.04895 -0.00012 0.00114 0.24764 109 2PX 0.00004 -0.10838 0.00001 0.00201 0.41039 110 2PY 0.32296 0.00026 0.68875 0.28740 -0.00176 111 2PZ 0.00000 0.03150 0.00003 -0.00066 -0.13315 112 3S 0.00031 -0.80500 0.00083 0.01052 2.09094 113 3PX 0.00011 -0.01699 0.00011 0.00241 0.48122 114 3PY 0.36158 0.00017 0.41847 0.31151 -0.00181 115 3PZ -0.00002 -0.00424 -0.00013 -0.00066 -0.13837 116 4XX 0.00005 0.49033 -0.00022 -0.00075 -0.14596 117 4YY -0.00001 -0.73196 0.00032 0.00287 0.57300 118 4ZZ -0.00013 0.30940 -0.00024 -0.00226 -0.45048 119 4XY 0.37852 0.00023 0.64739 0.27613 -0.00159 120 4XZ 0.00001 -0.07869 0.00003 -0.00021 -0.03887 121 4YZ -0.21365 -0.00006 -0.24181 0.02219 0.00003 122 16 C 1S -0.01749 0.02573 0.10051 -0.00367 0.02893 123 2S 0.00359 -0.06299 0.63333 -0.20588 -0.20114 124 2PX -0.02901 0.22944 0.24513 -0.13120 0.32659 125 2PY 0.27710 0.17630 -0.24846 -0.23325 0.09597 126 2PZ -0.02604 -0.18639 -0.01817 0.07442 -0.23235 127 3S 0.63203 -0.64891 -5.68850 0.65240 -0.96468 128 3PX 0.14698 0.23320 0.84061 -0.12153 0.41158 129 3PY 0.66225 0.15097 -2.19756 0.18416 0.30141 130 3PZ -0.16731 -0.24534 -1.97511 0.39345 -0.34040 131 4XX -0.38304 0.02219 0.14716 0.16264 -0.24017 132 4YY 0.60833 -0.04210 -0.44146 -0.44434 0.21427 133 4ZZ -0.10302 0.01643 0.14847 0.30405 -0.05021 134 4XY 0.04850 -0.21640 0.03091 -0.44429 -0.14345 135 4XZ -0.09828 0.22513 0.35883 -0.18865 0.38510 136 4YZ 0.21508 0.23310 -0.20290 0.54228 0.09275 137 17 C 1S 0.01749 0.02570 -0.10051 0.00397 0.02891 138 2S -0.00384 -0.06326 -0.63343 0.20376 -0.20308 139 2PX 0.02907 0.22932 -0.24522 0.13458 0.32523 140 2PY 0.27715 -0.17637 -0.24844 -0.23423 -0.09359 141 2PZ 0.02600 -0.18634 0.01816 -0.07686 -0.23151 142 3S -0.63192 -0.64689 5.68887 -0.66229 -0.95858 143 3PX -0.14690 0.23328 -0.84060 0.12582 0.41042 144 3PY 0.66201 -0.15184 -2.19750 0.18111 -0.30285 145 3PZ 0.16756 -0.24492 1.97490 -0.39694 -0.33657 146 4XX 0.38304 0.02192 -0.14712 -0.16518 -0.23849 147 4YY -0.60830 -0.04188 0.44153 0.44648 0.20976 148 4ZZ 0.10306 0.01659 -0.14853 -0.30444 -0.04710 149 4XY 0.04853 0.21657 0.03090 -0.44270 0.14789 150 4XZ 0.09827 0.22496 -0.35878 0.19257 0.38318 151 4YZ 0.21489 -0.23332 -0.20265 0.54132 -0.09825 152 18 H 1S 0.00004 -0.06413 0.00006 0.00005 0.01035 153 2S -0.00005 0.18128 -0.00009 -0.00089 -0.17264 154 19 H 1S -0.19068 -0.04252 0.15190 -0.32079 0.04865 155 2S 0.18015 0.04721 -0.67135 0.26572 0.01243 156 20 H 1S 0.19061 -0.04280 -0.15178 0.32120 0.04539 157 2S -0.17999 0.04743 0.67109 -0.26556 0.01498 158 21 H 1S -0.00003 -0.09588 -0.00001 -0.00028 -0.05697 159 2S 0.00000 0.19054 -0.00013 -0.00064 -0.12880 160 22 O 1S 0.01464 -0.04983 0.04012 0.02616 0.00095 161 2S 0.26015 -0.36226 0.94414 -0.06644 -0.02129 162 2PX -0.01777 -0.00623 0.05324 -0.03070 -0.04140 163 2PY 0.02370 -0.07152 -0.04093 0.03641 -0.04513 164 2PZ 0.01771 -0.00746 -0.00698 0.02113 0.02901 165 3S -0.82163 1.47212 -3.20457 -0.03296 0.05395 166 3PX 0.14518 0.21203 -0.49445 0.34007 1.16650 167 3PY 0.28228 -0.22320 1.09364 -0.06493 0.40336 168 3PZ -0.00190 -0.21703 0.27045 -0.14786 -0.73948 169 4XX 0.04787 0.43952 -0.08288 0.00822 0.12961 170 4YY -0.17858 -0.49100 -0.28943 0.16135 -0.29341 171 4ZZ 0.09549 -0.15935 0.39906 0.01307 0.23166 172 4XY -0.21370 0.17167 -0.17663 -0.46074 -0.72628 173 4XZ 0.04492 -0.50822 0.22186 0.15443 -0.27885 174 4YZ -0.02109 -0.04592 0.02937 0.27027 0.42335 175 23 O 1S -0.01464 -0.04985 -0.04009 -0.02616 0.00123 176 2S -0.25995 -0.36258 -0.94380 0.06609 -0.02169 177 2PX 0.01773 -0.00629 -0.05330 0.03026 -0.04168 178 2PY 0.02379 0.07152 -0.04085 0.03688 0.04474 179 2PZ -0.01768 -0.00746 0.00701 -0.02082 0.02922 180 3S 0.82116 1.47322 3.20359 0.03403 0.05258 181 3PX -0.14511 0.21199 0.49465 -0.32820 1.17029 182 3PY 0.28190 0.22366 1.09322 -0.06886 -0.40313 183 3PZ 0.00178 -0.21693 -0.27053 0.14028 -0.74120 184 4XX -0.04767 0.43967 0.08274 -0.00691 0.12960 185 4YY 0.17832 -0.49089 0.28957 -0.16439 -0.29189 186 4ZZ -0.09534 -0.15960 -0.39883 -0.01069 0.23205 187 4XY -0.21371 -0.17174 -0.17647 -0.45336 0.73119 188 4XZ -0.04501 -0.50835 -0.22173 -0.15744 -0.27721 189 4YZ -0.02113 0.04602 0.02926 0.26598 -0.42617 176 177 178 179 180 V V V V V Eigenvalues -- 2.94340 3.13277 3.13758 4.01175 4.12437 1 1 C 1S 0.00653 0.05213 -0.02013 0.02129 0.00012 2 2S -0.09699 0.35748 0.32832 -0.35040 -0.48654 3 2PX 0.12174 -0.00973 -0.02292 -0.00071 0.00827 4 2PY 0.12841 0.00585 -0.09205 0.01529 0.00341 5 2PZ -0.31019 -0.10839 0.17207 0.01107 0.03418 6 3S -0.71183 -2.19422 0.31478 0.34471 1.33377 7 3PX 0.58020 -0.09646 0.21540 0.02616 -0.03065 8 3PY 0.20483 1.00341 -0.07283 -0.22778 -0.79774 9 3PZ -1.32162 0.06956 0.12057 -0.14614 -0.02985 10 4XX 0.20204 -0.04315 -0.10822 0.15665 0.15380 11 4YY -0.06422 0.29875 -0.37366 0.12169 0.12412 12 4ZZ -0.21657 -0.32883 0.32839 0.15185 0.17890 13 4XY -0.24062 -0.02028 -0.00161 -0.00228 0.00900 14 4XZ -0.06502 0.27444 -0.27276 -0.01700 -0.08276 15 4YZ 0.56786 -0.01048 -0.00977 0.02029 -0.01426 16 2 H 1S 0.01988 -0.12484 0.16490 -0.01643 -0.00034 17 2S -0.04837 -0.11968 -0.09063 0.10155 0.20421 18 3 C 1S -0.00194 -0.03541 0.04253 0.01043 -0.02467 19 2S 0.01617 0.24355 0.02616 -0.10426 0.30084 20 2PX 0.06393 0.00055 -0.00422 -0.01511 -0.03559 21 2PY 0.40659 -0.03704 0.05016 0.00426 0.02140 22 2PZ -0.24600 -0.10808 0.05060 0.02221 0.05303 23 3S 0.21713 1.38476 -1.17719 -0.05895 -0.98121 24 3PX 0.16108 0.34365 -0.13413 -0.01878 -0.10288 25 3PY 1.38274 -0.31096 0.32683 -0.00326 0.27407 26 3PZ -0.97324 -0.62991 0.45413 0.03598 0.48337 27 4XX 0.00473 -0.24442 0.22861 0.06093 -0.06958 28 4YY -0.64534 0.23472 -0.28373 0.04468 -0.22627 29 4ZZ 0.62289 -0.15391 0.09422 0.01886 -0.19282 30 4XY 0.13863 0.05675 -0.14537 0.01292 -0.00190 31 4XZ -0.18786 0.05258 -0.07184 0.02769 0.03250 32 4YZ -0.36686 -0.46959 0.54631 0.00456 0.02979 33 4 H 1S -0.00506 0.21458 -0.21458 0.00771 0.02708 34 2S 0.02161 0.06658 0.00716 -0.00091 -0.14085 35 5 C 1S 0.00195 0.03541 -0.04253 0.01042 0.02390 36 2S -0.01620 -0.24351 -0.02612 -0.10406 -0.29548 37 2PX -0.06403 -0.00055 0.00422 -0.01511 0.03569 38 2PY 0.40653 -0.03700 0.05014 -0.00429 0.02160 39 2PZ 0.24607 0.10811 -0.05060 0.02220 -0.05314 40 3S -0.21727 -1.38497 1.17719 -0.05891 0.98283 41 3PX -0.16139 -0.34365 0.13407 -0.01865 0.10262 42 3PY 1.38268 -0.31113 0.32698 0.00334 0.27391 43 3PZ 0.97345 0.62998 -0.45409 0.03593 -0.48300 44 4XX -0.00479 0.24443 -0.22859 0.06087 0.06657 45 4YY 0.64552 -0.23459 0.28354 0.04458 0.22342 46 4ZZ -0.62299 0.15375 -0.09412 0.01878 0.18981 47 4XY 0.13846 0.05688 -0.14552 -0.01291 -0.00195 48 4XZ 0.18799 -0.05245 0.07170 0.02767 -0.03249 49 4YZ -0.36659 -0.46972 0.54640 -0.00455 0.02985 50 6 H 1S 0.00509 -0.21458 0.21460 0.00774 -0.02676 51 2S -0.02160 -0.06662 -0.00716 -0.00088 0.14004 52 7 C 1S -0.00653 -0.05213 0.02014 0.02130 -0.00070 53 2S 0.09698 -0.35747 -0.32831 -0.35020 0.49010 54 2PX -0.12177 0.00975 0.02297 -0.00069 -0.00818 55 2PY 0.12835 0.00586 -0.09203 -0.01526 0.00361 56 2PZ 0.31022 0.10843 -0.17207 0.01108 -0.03403 57 3S 0.71190 2.19430 -0.31508 0.34424 -1.33229 58 3PX -0.58022 0.09629 -0.21537 0.02599 0.03090 59 3PY 0.20449 1.00359 -0.07295 0.22744 -0.79783 60 3PZ 1.32181 -0.06933 -0.12044 -0.14596 0.02945 61 4XX -0.20190 0.04305 0.10823 0.15656 -0.15578 62 4YY 0.06404 -0.29873 0.37373 0.12167 -0.12644 63 4ZZ 0.21664 0.32893 -0.32843 0.15181 -0.18071 64 4XY -0.24068 -0.02020 -0.00171 0.00228 0.00917 65 4XZ 0.06488 -0.27452 0.27278 -0.01698 0.08247 66 4YZ 0.56790 -0.01063 -0.00959 -0.02027 -0.01428 67 8 H 1S -0.01991 0.12485 -0.16492 -0.01646 0.00066 68 2S 0.04835 0.11974 0.09062 0.10143 -0.20483 69 9 C 1S 0.00079 -0.04246 0.01465 -0.00346 -0.01449 70 2S -0.02980 -0.23175 -0.15344 0.15359 0.53318 71 2PX 0.07581 -0.06195 0.06476 0.01321 -0.00694 72 2PY -0.12476 0.03596 -0.03854 -0.02596 0.00330 73 2PZ -0.08795 0.08290 -0.04314 -0.02071 -0.05048 74 3S -0.15519 1.84712 -0.02858 -0.26605 -1.18428 75 3PX 0.49732 -0.57194 -0.12053 0.15423 0.62715 76 3PY -0.75708 -0.29886 -0.13908 -0.01242 0.38970 77 3PZ -0.25201 0.29487 -0.04217 -0.08378 -0.13368 78 4XX -0.18938 0.02247 -0.00567 -0.07033 -0.17311 79 4YY 0.36487 0.03016 -0.00690 -0.03272 -0.20983 80 4ZZ -0.18381 -0.05635 0.13581 -0.05660 -0.19088 81 4XY 0.07605 -0.15415 0.18510 0.01805 0.00113 82 4XZ 0.22097 -0.11088 0.06763 0.04181 0.05870 83 4YZ -0.09460 0.12325 -0.17102 -0.00162 -0.00193 84 10 C 1S -0.00079 0.04246 -0.01466 -0.00345 0.01360 85 2S 0.02982 0.23172 0.15345 0.15329 -0.52762 86 2PX -0.07578 0.06195 -0.06476 0.01319 0.00691 87 2PY -0.12479 0.03600 -0.03858 0.02597 0.00341 88 2PZ 0.08795 -0.08291 0.04317 -0.02069 0.05047 89 3S 0.15532 -1.84713 0.02875 -0.26540 1.18673 90 3PX -0.49728 0.57187 0.12046 0.15398 -0.62666 91 3PY -0.75724 -0.29875 -0.13910 0.01255 0.38946 92 3PZ 0.25185 -0.29514 0.04215 -0.08370 0.13376 93 4XX 0.18929 -0.02236 0.00558 -0.07020 0.16953 94 4YY -0.36484 -0.03024 0.00700 -0.03260 0.20677 95 4ZZ 0.18385 0.05635 -0.13587 -0.05649 0.18740 96 4XY 0.07614 -0.15419 0.18511 -0.01806 0.00120 97 4XZ -0.22094 0.11087 -0.06762 0.04178 -0.05873 98 4YZ -0.09483 0.12327 -0.17103 0.00163 -0.00199 99 11 H 1S 0.02203 -0.07035 -0.10044 0.03223 0.12427 100 2S 0.02852 -0.04618 0.10964 -0.02974 -0.03748 101 12 H 1S 0.01128 0.01648 0.00716 0.00451 -0.00937 102 2S 0.03330 -0.02635 -0.06459 -0.02354 0.18332 103 13 H 1S -0.02206 0.07035 0.10042 0.03218 -0.12391 104 2S -0.02855 0.04612 -0.10965 -0.02977 0.03676 105 14 H 1S -0.01128 -0.01650 -0.00716 0.00453 0.00973 106 2S -0.03329 0.02640 0.06460 -0.02356 -0.18440 107 15 C 1S 0.00001 0.00002 0.00001 -0.12394 0.00012 108 2S -0.00004 0.00007 0.00005 0.95565 -0.00032 109 2PX -0.00006 0.00006 0.00005 -0.16552 -0.00008 110 2PY 0.05135 -0.24444 -0.21387 -0.00003 -0.05160 111 2PZ 0.00002 -0.00002 -0.00002 0.08552 0.00001 112 3S -0.00027 -0.00001 0.00002 -2.06874 -0.00118 113 3PX -0.00007 0.00003 0.00003 -0.78689 -0.00029 114 3PY 0.04748 -0.62955 -0.54713 0.00001 -0.38792 115 3PZ 0.00001 -0.00008 -0.00007 0.18662 0.00036 116 4XX 0.00003 0.00011 0.00010 -0.59085 0.00025 117 4YY -0.00009 -0.00010 -0.00008 -0.37880 0.00028 118 4ZZ 0.00006 0.00006 0.00006 -0.54378 0.00038 119 4XY 0.03206 -0.31470 -0.27676 -0.00003 0.11063 120 4XZ 0.00000 -0.00003 -0.00003 0.03173 0.00010 121 4YZ 0.00792 0.13869 0.12314 -0.00001 -0.00766 122 16 C 1S 0.00366 0.05438 0.03776 0.00121 0.08473 123 2S 0.00771 0.11759 0.14658 0.15185 -0.85593 124 2PX -0.01494 0.28924 0.27590 0.06704 -0.15688 125 2PY -0.01928 0.18235 0.14657 0.04215 0.10588 126 2PZ 0.00819 -0.16443 -0.12531 0.02326 0.05906 127 3S -0.26647 -2.62797 -2.08796 -0.95520 2.92324 128 3PX 0.17772 0.84887 0.76443 0.33860 -1.42609 129 3PY -0.16171 -0.37717 -0.22336 0.07617 0.59862 130 3PZ -0.15769 -1.38206 -1.23289 -0.43829 1.69747 131 4XX 0.01336 -0.19930 -0.17125 0.01421 0.46835 132 4YY -0.04305 0.19540 0.14062 -0.01787 0.52767 133 4ZZ 0.02467 0.01139 -0.04022 0.01109 0.39786 134 4XY -0.08451 -0.33260 -0.31330 0.07755 -0.00824 135 4XZ -0.00138 0.36087 0.34512 0.05406 -0.15222 136 4YZ 0.10926 0.27031 0.22139 -0.06955 0.01171 137 17 C 1S -0.00367 -0.05440 -0.03778 0.00121 -0.08554 138 2S -0.00766 -0.11773 -0.14669 0.15220 0.86142 139 2PX 0.01489 -0.28926 -0.27592 0.06711 0.15716 140 2PY -0.01925 0.18235 0.14655 -0.04214 0.10557 141 2PZ -0.00816 0.16439 0.12527 0.02324 -0.05917 142 3S 0.26657 2.62829 2.08825 -0.95669 -2.92176 143 3PX -0.17784 -0.84885 -0.76439 0.33919 1.42593 144 3PY -0.16173 -0.37715 -0.22330 -0.07570 0.59862 145 3PZ 0.15778 1.38207 1.23290 -0.43910 -1.69752 146 4XX -0.01332 0.19937 0.17129 0.01406 -0.47183 147 4YY 0.04300 -0.19541 -0.14064 -0.01802 -0.53065 148 4ZZ -0.02465 -0.01142 0.04018 0.01099 -0.40113 149 4XY -0.08453 -0.33259 -0.31327 -0.07755 -0.00813 150 4XZ 0.00130 -0.36090 -0.34514 0.05416 0.15233 151 4YZ 0.10928 0.27030 0.22138 0.06952 0.01165 152 18 H 1S 0.00000 -0.00001 -0.00001 0.24393 -0.00002 153 2S 0.00002 0.00006 0.00005 0.04135 0.00002 154 19 H 1S -0.08595 -0.13726 -0.10015 0.08421 -0.01858 155 2S -0.01982 -0.20390 -0.21261 -0.07806 0.50117 156 20 H 1S 0.08596 0.13723 0.10013 0.08418 0.01895 157 2S 0.01985 0.20383 0.21252 -0.07834 -0.50169 158 21 H 1S 0.00000 -0.00002 -0.00002 0.21766 0.00006 159 2S 0.00002 0.00000 0.00000 -0.05428 0.00017 160 22 O 1S 0.00818 -0.00901 -0.00162 -0.39388 -0.40275 161 2S 0.02810 0.37978 0.31904 -0.40220 -0.63418 162 2PX -0.02230 0.01403 0.00490 -0.04675 -0.04913 163 2PY -0.00406 0.02354 0.02234 0.13944 0.16610 164 2PZ 0.00995 0.01893 0.01592 0.04427 0.03970 165 3S -0.22986 -1.26585 -1.14140 4.81472 5.56298 166 3PX 0.00831 -1.19636 -1.04364 0.11559 0.85404 167 3PY 0.05877 0.01999 0.00990 -0.97376 -0.87192 168 3PZ 0.01649 0.65618 0.58286 -0.16653 -0.61678 169 4XX -0.00290 -0.35208 -0.29705 -1.26870 -1.15517 170 4YY 0.03992 0.25976 0.24302 -1.17547 -1.26425 171 4ZZ 0.00584 -0.19278 -0.14263 -1.33772 -1.38009 172 4XY -0.03946 0.36850 0.32347 0.09154 -0.14419 173 4XZ 0.03678 0.33659 0.30724 -0.08608 -0.24449 174 4YZ 0.02812 -0.19804 -0.16564 -0.00683 0.11731 175 23 O 1S -0.00818 0.00899 0.00161 -0.39381 0.40272 176 2S -0.02814 -0.37969 -0.31896 -0.40204 0.63391 177 2PX 0.02230 -0.01400 -0.00487 -0.04673 0.04930 178 2PY -0.00405 0.02352 0.02232 -0.13941 0.16611 179 2PZ -0.00996 -0.01894 -0.01593 0.04426 -0.03976 180 3S 0.22999 1.26573 1.14128 4.81355 -5.56199 181 3PX -0.00854 1.19629 1.04360 0.11512 -0.85395 182 3PY 0.05884 0.01989 0.00982 0.97356 -0.87130 183 3PZ -0.01633 -0.65623 -0.58291 -0.16625 0.61651 184 4XX 0.00291 0.35203 0.29701 -1.26854 1.15535 185 4YY -0.03990 -0.25990 -0.24313 -1.17525 1.26423 186 4ZZ -0.00588 0.19280 0.14266 -1.33746 1.38009 187 4XY -0.03966 0.36844 0.32343 -0.09160 -0.14402 188 4XZ -0.03676 -0.33662 -0.30727 -0.08599 0.24412 189 4YZ 0.02822 -0.19804 -0.16565 0.00687 0.11714 181 182 183 184 185 V V V V V Eigenvalues -- 4.12773 4.22309 4.28841 4.36077 4.37992 1 1 C 1S -0.10298 -0.11084 0.00693 0.03333 0.19968 2 2S 0.63352 0.56306 -0.06318 -0.05342 -0.75224 3 2PX 0.02043 0.05659 0.00891 0.00104 -0.02359 4 2PY -0.04706 0.03489 -0.02493 0.01995 -0.05241 5 2PZ 0.05366 -0.12198 0.04172 -0.05460 -0.08299 6 3S 0.21202 0.58907 -0.18235 -0.07787 -1.41478 7 3PX 0.02625 -0.18212 -0.07253 0.08904 -0.07504 8 3PY -0.01075 -0.05859 -0.00179 0.01347 0.65978 9 3PZ -0.05890 0.21443 0.05948 0.09830 -0.04535 10 4XX -0.35838 -0.33485 0.04024 0.04425 0.69412 11 4YY -0.40625 -0.44944 0.03340 0.11985 0.64313 12 4ZZ -0.28633 -0.45926 0.10201 0.00862 0.55253 13 4XY -0.03072 -0.04267 0.02454 -0.02965 0.02060 14 4XZ -0.07286 -0.01762 -0.01905 -0.00584 0.10663 15 4YZ -0.00650 0.11336 -0.04785 0.03080 0.03357 16 2 H 1S 0.05964 0.04750 0.00783 -0.02035 -0.08243 17 2S -0.08748 -0.12404 0.01699 0.03330 -0.05230 18 3 C 1S -0.19030 0.18100 -0.13469 0.18640 0.20249 19 2S 1.30243 -0.98124 0.76667 -0.99226 -1.24500 20 2PX 0.01599 0.02948 0.00634 -0.02437 -0.02510 21 2PY -0.05785 0.05010 -0.03796 0.02341 -0.15011 22 2PZ -0.00258 -0.11867 0.06640 -0.06851 -0.03162 23 3S 0.43027 -0.86288 0.39970 -0.65927 -0.31036 24 3PX -0.04793 -0.03733 -0.01639 0.04639 0.23233 25 3PY 0.06418 -0.04976 -0.01277 0.00356 0.07486 26 3PZ 0.06364 0.23135 -0.07168 0.11517 -0.35726 27 4XX -0.74230 0.69615 -0.51569 0.70834 0.78041 28 4YY -0.70154 0.61132 -0.47300 0.63275 0.97468 29 4ZZ -0.76225 0.75255 -0.54283 0.71388 0.76629 30 4XY 0.00398 0.02521 0.00234 -0.01240 -0.02202 31 4XZ 0.01004 -0.01208 0.02126 -0.03393 0.00280 32 4YZ 0.00252 -0.04907 0.01558 0.00419 -0.01323 33 4 H 1S 0.07589 -0.05785 0.06028 -0.08988 -0.04488 34 2S -0.19351 0.08322 -0.09693 0.16679 0.26634 35 5 C 1S -0.19043 0.18099 -0.13469 0.18651 -0.20245 36 2S 1.30389 -0.98104 0.76662 -0.99286 1.24476 37 2PX 0.01581 0.02949 0.00633 -0.02436 0.02514 38 2PY 0.05774 -0.05010 0.03795 -0.02334 -0.15016 39 2PZ -0.00233 -0.11865 0.06640 -0.06854 0.03152 40 3S 0.42574 -0.86351 0.39977 -0.66014 0.31004 41 3PX -0.04838 -0.03748 -0.01644 0.04632 -0.23238 42 3PY -0.06548 0.04962 0.01274 -0.00385 0.07480 43 3PZ 0.06588 0.23174 -0.07171 0.11536 0.35733 44 4XX -0.74264 0.69611 -0.51569 0.70873 -0.78024 45 4YY -0.70266 0.61115 -0.47297 0.63325 -0.97451 46 4ZZ -0.76318 0.75243 -0.54280 0.71429 -0.76606 47 4XY -0.00398 -0.02520 -0.00236 0.01242 -0.02198 48 4XZ 0.01019 -0.01208 0.02127 -0.03393 -0.00282 49 4YZ -0.00265 0.04902 -0.01555 -0.00419 -0.01321 50 6 H 1S 0.07602 -0.05784 0.06027 -0.08992 0.04487 51 2S -0.19417 0.08311 -0.09694 0.16680 -0.26630 52 7 C 1S -0.10299 -0.11085 0.00691 0.03335 -0.19984 53 2S 0.63141 0.56278 -0.06302 -0.05361 0.75320 54 2PX 0.02046 0.05660 0.00890 0.00105 0.02358 55 2PY 0.04705 -0.03487 0.02491 -0.01996 -0.05247 56 2PZ 0.05383 -0.12197 0.04171 -0.05466 0.08297 57 3S 0.21820 0.58997 -0.18225 -0.07761 1.41581 58 3PX 0.02603 -0.18214 -0.07247 0.08909 0.07496 59 3PY 0.01442 0.05905 0.00180 -0.01320 0.65987 60 3PZ -0.05905 0.21453 0.05941 0.09824 0.04534 61 4XX -0.35777 -0.33480 0.04015 0.04437 -0.69479 62 4YY -0.40572 -0.44935 0.03327 0.11996 -0.64375 63 4ZZ -0.28555 -0.45918 0.10191 0.00868 -0.55323 64 4XY 0.03069 0.04268 -0.02454 0.02969 0.02058 65 4XZ -0.07325 -0.01765 -0.01906 -0.00585 -0.10658 66 4YZ 0.00652 -0.11337 0.04782 -0.03084 0.03351 67 8 H 1S 0.05963 0.04751 0.00786 -0.02034 0.08246 68 2S -0.08655 -0.12392 0.01696 0.03342 0.05216 69 9 C 1S -0.16658 -0.27398 -0.01247 0.03693 0.14560 70 2S 1.05705 1.43487 0.08004 -0.21249 -0.92191 71 2PX -0.00376 0.02895 0.00400 -0.03260 -0.03211 72 2PY -0.02774 -0.00368 -0.00604 0.00003 -0.04600 73 2PZ 0.00002 -0.01928 0.01525 -0.02699 0.00132 74 3S 0.45440 1.16059 0.14578 -0.11293 -0.18016 75 3PX 0.08512 -0.06502 -0.03718 0.07522 -0.10572 76 3PY 0.03733 0.08199 0.05335 -0.01192 -0.05404 77 3PZ -0.04808 0.02899 -0.03541 0.11949 0.31021 78 4XX -0.66993 -1.04077 -0.04476 0.13899 0.58060 79 4YY -0.57814 -0.90590 -0.04642 0.13165 0.66293 80 4ZZ -0.66443 -1.02846 -0.05390 0.14459 0.54430 81 4XY -0.00558 -0.02544 -0.00111 0.01231 0.02344 82 4XZ -0.00040 -0.03212 0.01159 -0.01208 0.02703 83 4YZ 0.00895 0.00803 0.00245 -0.00569 -0.03003 84 10 C 1S -0.16666 -0.27401 -0.01248 0.03683 -0.14549 85 2S 1.05962 1.43536 0.08006 -0.21179 0.92129 86 2PX -0.00381 0.02895 0.00400 -0.03260 0.03210 87 2PY 0.02772 0.00368 0.00603 -0.00004 -0.04601 88 2PZ -0.00021 -0.01930 0.01524 -0.02701 -0.00129 89 3S 0.44898 1.16000 0.14580 -0.11273 0.17941 90 3PX 0.08810 -0.06470 -0.03712 0.07546 0.10572 91 3PY -0.03916 -0.08227 -0.05328 0.01180 -0.05388 92 3PZ -0.04864 0.02881 -0.03539 0.11939 -0.31039 93 4XX -0.67078 -1.04100 -0.04478 0.13860 -0.58014 94 4YY -0.57919 -0.90613 -0.04644 0.13118 -0.66252 95 4ZZ -0.66536 -1.02867 -0.05392 0.14417 -0.54383 96 4XY 0.00557 0.02544 0.00110 -0.01231 0.02348 97 4XZ -0.00013 -0.03207 0.01158 -0.01205 -0.02705 98 4YZ -0.00892 -0.00799 -0.00245 0.00569 -0.03012 99 11 H 1S 0.06607 0.07179 -0.00423 0.00005 -0.02481 100 2S -0.15141 -0.27592 -0.06127 0.13383 0.20286 101 12 H 1S 0.06814 0.08772 -0.00120 -0.02108 0.08580 102 2S -0.19261 -0.25775 0.00886 -0.04894 -0.15898 103 13 H 1S 0.06666 0.07185 -0.00422 0.00010 0.02480 104 2S -0.15158 -0.27599 -0.06125 0.13369 -0.20280 105 14 H 1S 0.06811 0.08769 -0.00119 -0.02110 -0.08581 106 2S -0.19171 -0.25763 0.00888 -0.04877 0.15914 107 15 C 1S 0.06793 -0.06157 -0.42863 -0.17058 -0.00002 108 2S -0.26807 0.31366 2.39259 1.13081 0.00011 109 2PX -0.01366 -0.00862 -0.14977 -0.07001 -0.00002 110 2PY 0.00013 0.00001 0.00006 0.00003 -0.00600 111 2PZ 0.00844 -0.01764 0.07117 0.00900 0.00000 112 3S -0.74228 0.52636 2.26413 0.82093 0.00015 113 3PX -0.18635 0.12112 0.02003 -0.02634 0.00004 114 3PY 0.00088 0.00011 0.00003 0.00003 -0.17731 115 3PZ 0.13635 0.02840 -0.14188 0.17717 0.00005 116 4XX 0.20229 -0.22692 -1.67886 -0.75709 -0.00009 117 4YY 0.24049 -0.23857 -1.86095 -0.78463 -0.00009 118 4ZZ 0.23564 -0.22971 -1.60918 -0.67876 -0.00008 119 4XY -0.00026 -0.00003 0.00004 0.00001 0.03141 120 4XZ 0.03813 -0.01913 0.03395 0.05068 0.00000 121 4YZ 0.00001 0.00000 -0.00002 -0.00001 -0.01147 122 16 C 1S -0.18324 0.10052 0.09049 -0.27591 -0.12016 123 2S 1.20985 -0.54803 -0.32742 1.45187 0.95846 124 2PX 0.05606 -0.00603 -0.00601 0.02191 0.01397 125 2PY 0.07531 -0.05432 0.01797 0.04589 -0.08730 126 2PZ -0.02638 -0.00179 0.03046 -0.09482 -0.02033 127 3S 0.34759 -0.35578 -0.20580 1.13149 0.45540 128 3PX 0.01123 -0.20405 0.06681 0.03544 -0.26357 129 3PY -0.02892 0.09947 -0.20210 -0.04224 -0.02974 130 3PZ -0.08267 0.15581 -0.12825 0.19991 -0.05380 131 4XX -0.75857 0.37104 0.27041 -1.08565 -0.58647 132 4YY -0.66620 0.34378 0.26027 -0.94532 -0.65219 133 4ZZ -0.74000 0.40152 0.31985 -1.06065 -0.53412 134 4XY -0.02145 0.03178 0.01094 -0.03346 -0.03559 135 4XZ 0.03325 -0.05185 0.02882 0.05813 0.01297 136 4YZ -0.00120 -0.01907 0.02277 -0.00514 0.00502 137 17 C 1S -0.18282 0.10054 0.09048 -0.27587 0.12018 138 2S 1.20569 -0.54832 -0.32748 1.45167 -0.95847 139 2PX 0.05532 -0.00612 -0.00606 0.02187 -0.01395 140 2PY -0.07582 0.05429 -0.01797 -0.04591 -0.08728 141 2PZ -0.02611 -0.00176 0.03048 -0.09478 0.02030 142 3S 0.36106 -0.35416 -0.20493 1.13161 -0.45577 143 3PX 0.00458 -0.20490 0.06650 0.03530 0.26356 144 3PY 0.02621 -0.09974 0.20178 0.04228 -0.02994 145 3PZ -0.07474 0.15683 -0.12792 0.19997 0.05380 146 4XX -0.75628 0.37121 0.27043 -1.08549 0.58651 147 4YY -0.66363 0.34393 0.26028 -0.94516 0.65226 148 4ZZ -0.73804 0.40165 0.31985 -1.06052 0.53418 149 4XY 0.02151 -0.03178 -0.01096 0.03347 -0.03560 150 4XZ 0.03253 -0.05194 0.02878 0.05811 -0.01297 151 4YZ 0.00116 0.01906 -0.02276 0.00518 0.00503 152 18 H 1S 0.00278 -0.00845 0.09796 0.01493 0.00000 153 2S 0.05655 -0.11197 -0.43823 -0.26354 -0.00006 154 19 H 1S 0.08553 -0.01535 -0.08031 0.09940 0.05369 155 2S -0.18003 0.25269 -0.01544 -0.23743 -0.12452 156 20 H 1S 0.08544 -0.01534 -0.08030 0.09939 -0.05364 157 2S -0.17770 0.25296 -0.01531 -0.23744 0.12464 158 21 H 1S 0.02018 0.01071 0.05884 0.05656 0.00001 159 2S 0.08309 -0.04002 -0.53094 -0.14925 0.00000 160 22 O 1S -0.02960 0.02754 0.08785 0.05959 -0.09842 161 2S -0.07548 0.07137 -0.03050 0.03471 -0.08407 162 2PX 0.04517 -0.03054 -0.04017 0.03316 -0.03982 163 2PY 0.01056 -0.00973 -0.06798 -0.05887 0.05579 164 2PZ -0.01371 0.00786 0.01256 -0.02926 0.01999 165 3S 0.50858 -0.50718 -0.93063 -0.87197 1.11775 166 3PX 0.01234 -0.04629 -0.04703 -0.07123 0.00106 167 3PY -0.16765 0.13627 -0.07189 0.02217 -0.12727 168 3PZ -0.07359 0.05825 0.05947 -0.04052 -0.01730 169 4XX -0.04267 0.05017 0.32302 0.29612 -0.36389 170 4YY -0.09180 0.09544 0.51970 0.26047 -0.33385 171 4ZZ -0.06543 0.06951 0.22748 0.23735 -0.36689 172 4XY -0.04575 0.04989 0.18213 0.03609 0.02547 173 4XZ -0.08161 0.05306 -0.02565 -0.12281 0.04389 174 4YZ 0.04615 -0.03494 -0.07175 0.03701 -0.02135 175 23 O 1S -0.03145 0.02730 0.08778 0.05954 0.09840 176 2S -0.07845 0.07098 -0.03057 0.03466 0.08404 177 2PX 0.04496 -0.03060 -0.04022 0.03314 0.03981 178 2PY -0.01132 0.00964 0.06801 0.05888 0.05579 179 2PZ -0.01353 0.00789 0.01260 -0.02926 -0.01998 180 3S 0.53434 -0.50392 -0.92968 -0.87130 -1.11756 181 3PX 0.01632 -0.04574 -0.04691 -0.07113 -0.00097 182 3PY 0.17169 -0.13578 0.07212 -0.02204 -0.12726 183 3PZ -0.07648 0.05790 0.05934 -0.04062 0.01721 184 4XX -0.04796 0.04951 0.32291 0.29598 0.36387 185 4YY -0.09759 0.09468 0.51949 0.26031 0.33383 186 4ZZ -0.07176 0.06870 0.22728 0.23718 0.36684 187 4XY 0.04641 -0.04981 -0.18213 -0.03608 0.02544 188 4XZ -0.08275 0.05293 -0.02572 -0.12287 -0.04390 189 4YZ -0.04670 0.03488 0.07174 -0.03703 -0.02134 186 187 188 189 V V V V Eigenvalues -- 4.44862 4.50900 4.60326 4.87097 1 1 C 1S -0.32502 0.08599 -0.02306 -0.39276 2 2S 1.72578 -0.30474 0.55084 0.87360 3 2PX 0.00028 -0.02469 0.00172 0.04528 4 2PY 0.10207 -0.06426 0.03234 0.21922 5 2PZ -0.01355 0.08251 -0.04365 -0.00577 6 3S 2.16834 -0.90182 0.12182 5.51958 7 3PX -0.01952 0.15420 0.31112 -0.05233 8 3PY -0.23926 0.30454 -0.00216 -2.02336 9 3PZ -0.10247 -0.27109 -0.03784 0.03689 10 4XX -1.23502 0.21686 -0.24312 -1.19466 11 4YY -1.24423 0.31232 -0.19402 -1.21155 12 4ZZ -1.34444 0.40291 -0.32846 -1.30161 13 4XY 0.03540 0.04848 -0.05221 0.04596 14 4XZ 0.10943 0.03199 0.03955 0.05688 15 4YZ 0.01722 -0.10898 0.02983 0.00121 16 2 H 1S 0.06100 -0.02977 0.02734 0.05775 17 2S -0.29864 0.01806 -0.01180 0.08151 18 3 C 1S 0.01474 -0.22778 0.18752 0.02364 19 2S -0.07436 1.10201 -0.87604 -0.19532 20 2PX 0.03170 -0.02200 0.00768 0.03079 21 2PY 0.08356 0.08457 -0.07763 0.04056 22 2PZ -0.11330 0.12294 -0.10414 -0.02169 23 3S -0.55724 2.39793 -1.65081 -2.53704 24 3PX -0.04408 0.12167 -0.00215 -0.46805 25 3PY -0.08349 -0.40543 0.52385 0.14012 26 3PZ 0.18057 -0.68160 0.22435 1.21925 27 4XX 0.06708 -0.82505 0.66256 0.08840 28 4YY 0.09209 -1.03251 0.86146 0.19240 29 4ZZ 0.16954 -0.87024 0.71321 0.20343 30 4XY 0.02654 -0.03943 -0.02524 0.04574 31 4XZ -0.03532 0.02942 -0.03319 -0.02863 32 4YZ -0.13440 0.09296 -0.08397 -0.13416 33 4 H 1S 0.02603 0.05787 -0.05290 -0.00952 34 2S 0.00576 -0.03007 0.10349 -0.20092 35 5 C 1S 0.01485 0.22770 -0.18752 -0.02368 36 2S -0.07498 -1.10167 0.87604 0.19545 37 2PX 0.03169 0.02200 -0.00766 -0.03083 38 2PY -0.08345 0.08457 -0.07768 0.04054 39 2PZ -0.11332 -0.12290 0.10411 0.02173 40 3S -0.55743 -2.39784 1.65072 2.53729 41 3PX -0.04395 -0.12161 0.00204 0.46816 42 3PY 0.08329 -0.40546 0.52394 0.14048 43 3PZ 0.18032 0.68149 -0.22428 -1.21939 44 4XX 0.06752 0.82480 -0.66256 -0.08855 45 4YY 0.09258 1.03223 -0.86144 -0.19249 46 4ZZ 0.16996 0.87001 -0.71320 -0.20360 47 4XY -0.02652 -0.03949 -0.02520 0.04576 48 4XZ -0.03535 -0.02944 0.03319 0.02865 49 4YZ 0.13439 0.09302 -0.08395 -0.13414 50 6 H 1S 0.02601 -0.05781 0.05291 0.00955 51 2S 0.00591 0.03005 -0.10345 0.20097 52 7 C 1S -0.32486 -0.08609 0.02295 0.39277 53 2S 1.72534 0.30515 -0.55024 -0.87378 54 2PX 0.00028 0.02471 -0.00169 -0.04537 55 2PY -0.10203 -0.06427 0.03231 0.21924 56 2PZ -0.01359 -0.08251 0.04368 0.00578 57 3S 2.16717 0.90256 -0.12122 -5.51951 58 3PX -0.01948 -0.15436 -0.31103 0.05259 59 3PY 0.23888 0.30456 -0.00227 -2.02355 60 3PZ -0.10251 0.27111 0.03780 -0.03723 61 4XX -1.23453 -0.21722 0.24267 1.19478 62 4YY -1.24375 -0.31264 0.19359 1.21156 63 4ZZ -1.34405 -0.40327 0.32802 1.30172 64 4XY -0.03541 0.04847 -0.05221 0.04598 65 4XZ 0.10950 -0.03193 -0.03956 -0.05683 66 4YZ -0.01716 -0.10896 0.02980 0.00119 67 8 H 1S 0.06096 0.02978 -0.02733 -0.05776 68 2S -0.29862 -0.01817 0.01164 -0.08163 69 9 C 1S 0.15478 0.29141 0.11666 0.17099 70 2S -0.79056 -1.32789 -0.58159 -0.43138 71 2PX -0.05392 -0.05424 -0.04245 0.02026 72 2PY 0.02487 -0.05014 -0.01611 0.00946 73 2PZ 0.05703 0.03212 0.00606 0.00106 74 3S -1.21206 -2.29883 -1.01429 -3.92812 75 3PX 0.17615 0.15603 0.15135 0.65372 76 3PY -0.10624 0.32361 0.04777 0.64203 77 3PZ -0.15424 0.00259 0.05633 -0.74937 78 4XX 0.63423 1.02475 0.43323 0.51970 79 4YY 0.53298 1.17947 0.50596 0.59550 80 4ZZ 0.65497 1.01254 0.42371 0.54986 81 4XY -0.08112 -0.00043 -0.03831 -0.09695 82 4XZ -0.08052 0.02237 -0.03039 -0.06910 83 4YZ 0.07654 0.02108 -0.00165 0.09881 84 10 C 1S 0.15497 -0.29136 -0.11658 -0.17101 85 2S -0.79159 1.32766 0.58124 0.43144 86 2PX -0.05395 0.05422 0.04241 -0.02027 87 2PY -0.02484 -0.05013 -0.01610 0.00945 88 2PZ 0.05704 -0.03210 -0.00606 -0.00108 89 3S -1.21306 2.29843 1.01367 3.92827 90 3PX 0.17614 -0.15600 -0.15125 -0.65363 91 3PY 0.10618 0.32360 0.04784 0.64180 92 3PZ -0.15404 -0.00262 -0.05631 0.74978 93 4XX 0.63489 -1.02455 -0.43291 -0.51975 94 4YY 0.53387 -1.17929 -0.50570 -0.59562 95 4ZZ 0.65568 -1.01231 -0.42338 -0.54987 96 4XY 0.08113 -0.00039 -0.03829 -0.09694 97 4XZ -0.08047 -0.02238 0.03037 0.06906 98 4YZ -0.07660 0.02099 -0.00170 0.09884 99 11 H 1S -0.01554 0.01868 0.01553 0.11006 100 2S 0.16921 0.32368 0.21115 0.09265 101 12 H 1S -0.00552 0.02201 0.00316 -0.13585 102 2S 0.14807 -0.27657 -0.04652 -0.15718 103 13 H 1S -0.01555 -0.01869 -0.01554 -0.11008 104 2S 0.16949 -0.32370 -0.21101 -0.09258 105 14 H 1S -0.00548 -0.02200 -0.00317 0.13587 106 2S 0.14793 0.27664 0.04659 0.15712 107 15 C 1S -0.04510 0.00003 -0.00001 -0.00001 108 2S 0.21419 -0.00019 0.00003 0.00005 109 2PX -0.05544 0.00000 0.00000 -0.00004 110 2PY 0.00000 -0.00107 0.02510 -0.05383 111 2PZ 0.00665 0.00000 0.00000 -0.00001 112 3S -0.03295 -0.00042 0.00007 -0.00003 113 3PX -0.02981 -0.00010 0.00001 0.00003 114 3PY 0.00005 0.06128 0.10460 -0.04675 115 3PZ 0.10192 -0.00002 -0.00003 0.00008 116 4XX -0.18189 0.00013 -0.00004 -0.00005 117 4YY -0.15426 0.00016 -0.00002 -0.00008 118 4ZZ -0.17154 0.00013 -0.00004 -0.00003 119 4XY -0.00002 0.00810 -0.02065 0.02152 120 4XZ -0.00266 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.01137 -0.00289 -0.00286 122 16 C 1S 0.03351 0.04662 0.31061 -0.18579 123 2S 0.05335 -0.23188 -1.25860 0.07122 124 2PX 0.01415 0.00472 0.00589 -0.07542 125 2PY 0.01682 0.02111 0.14753 -0.04651 126 2PZ 0.00965 -0.02962 0.10664 -0.04506 127 3S -0.59218 -0.11376 -3.68959 4.80646 128 3PX 0.01183 -0.53459 0.13452 -0.43905 129 3PY 0.09410 0.21283 -0.93533 1.07462 130 3PZ -0.24083 0.51650 -0.73583 1.72986 131 4XX 0.03726 0.17809 1.10330 -0.39260 132 4YY 0.07320 0.23359 1.31684 -0.58796 133 4ZZ 0.07144 0.17580 1.09335 -0.47046 134 4XY 0.02967 0.01089 -0.00414 0.00300 135 4XZ -0.01266 -0.05354 -0.02103 -0.01958 136 4YZ 0.01692 -0.02535 -0.05674 0.02250 137 17 C 1S 0.03358 -0.04651 -0.31066 0.18585 138 2S 0.05321 0.23141 1.25883 -0.07132 139 2PX 0.01409 -0.00469 -0.00589 0.07541 140 2PY -0.01685 0.02111 0.14752 -0.04655 141 2PZ 0.00968 0.02969 -0.10662 0.04508 142 3S -0.59262 0.11291 3.68985 -4.80709 143 3PX 0.01145 0.53460 -0.13452 0.43900 144 3PY -0.09402 0.21274 -0.93530 1.07472 145 3PZ -0.24078 -0.51675 0.73565 -1.72985 146 4XX 0.03743 -0.17768 -1.10347 0.39275 147 4YY 0.07346 -0.23323 -1.31699 0.58812 148 4ZZ 0.07164 -0.17537 -1.09352 0.47068 149 4XY -0.02967 0.01086 -0.00414 0.00300 150 4XZ -0.01272 0.05353 0.02104 0.01954 151 4YZ -0.01692 -0.02537 -0.05678 0.02249 152 18 H 1S 0.01825 0.00002 0.00000 -0.00001 153 2S -0.07033 0.00006 0.00001 -0.00004 154 19 H 1S 0.02201 0.08369 -0.05171 -0.00399 155 2S -0.00238 0.33553 0.08717 0.23174 156 20 H 1S 0.02200 -0.08372 0.05170 0.00396 157 2S -0.00225 -0.33539 -0.08730 -0.23160 158 21 H 1S 0.04393 0.00000 0.00000 0.00002 159 2S -0.00085 0.00003 -0.00001 0.00003 160 22 O 1S -0.05013 0.00617 0.07060 -0.14315 161 2S -0.11586 -0.04403 0.10893 -0.38791 162 2PX -0.01282 0.02066 0.03436 -0.04985 163 2PY 0.01934 -0.01531 -0.04152 0.05880 164 2PZ 0.01893 0.00465 -0.03700 0.02495 165 3S 0.80744 0.22461 -1.35894 2.85363 166 3PX 0.10584 0.10664 -0.14825 0.66253 167 3PY -0.15820 -0.03389 0.16453 -0.41700 168 3PZ -0.09106 -0.11106 0.05973 -0.29702 169 4XX -0.14931 0.06126 0.26261 -0.37549 170 4YY -0.12361 0.02449 0.25061 -0.46337 171 4ZZ -0.18354 0.04014 0.27993 -0.50527 172 4XY 0.01558 -0.02516 -0.05485 -0.03117 173 4XZ -0.01548 -0.02929 -0.11929 -0.01065 174 4YZ -0.00832 0.02744 0.03854 0.01416 175 23 O 1S -0.05022 -0.00626 -0.07059 0.14314 176 2S -0.11602 0.04387 -0.10893 0.38787 177 2PX -0.01285 -0.02069 -0.03436 0.04986 178 2PY -0.01937 -0.01535 -0.04152 0.05878 179 2PZ 0.01893 -0.00463 0.03700 -0.02494 180 3S 0.80858 -0.22325 1.35888 -2.85341 181 3PX 0.10599 -0.10650 0.14826 -0.66256 182 3PY 0.15840 -0.03368 0.16449 -0.41682 183 3PZ -0.09116 0.11106 -0.05973 0.29705 184 4XX -0.14956 -0.06156 -0.26257 0.37544 185 4YY -0.12390 -0.02478 -0.25060 0.46340 186 4ZZ -0.18386 -0.04045 -0.27992 0.50519 187 4XY -0.01554 -0.02514 -0.05485 -0.03118 188 4XZ -0.01554 0.02932 0.11927 0.01066 189 4YZ 0.00829 0.02746 0.03852 0.01419 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05494 2 2S -0.06108 0.32600 3 2PX 0.00137 0.00135 0.34895 4 2PY -0.00186 -0.00372 -0.01260 0.41140 5 2PZ -0.00409 0.00570 -0.03323 -0.01966 0.39185 6 3S -0.19678 0.28869 -0.04144 0.00159 0.00461 7 3PX 0.00513 -0.00814 0.20155 0.02642 0.03981 8 3PY 0.00719 0.00824 0.02145 0.13272 -0.01204 9 3PZ 0.00797 -0.01693 0.04361 0.00315 0.16555 10 4XX -0.01165 -0.01268 -0.00007 -0.00550 -0.00826 11 4YY -0.01845 0.00165 -0.00442 0.02175 -0.00237 12 4ZZ -0.01376 -0.00746 0.00382 -0.00996 0.00779 13 4XY 0.00144 -0.00305 -0.00713 -0.00233 0.00297 14 4XZ 0.00268 -0.00572 0.00067 0.00585 0.00628 15 4YZ 0.00106 -0.00231 0.00357 0.00096 -0.01163 16 2 H 1S -0.05974 0.11313 -0.03570 0.26354 -0.01519 17 2S -0.01318 0.02654 -0.02585 0.24291 0.00124 18 3 C 1S 0.01820 -0.03387 0.01247 0.03915 -0.06920 19 2S -0.03656 0.06338 -0.02888 -0.07811 0.14401 20 2PX -0.01016 0.01980 0.18249 0.00828 0.15741 21 2PY -0.03660 0.07637 -0.00834 -0.05068 0.15692 22 2PZ 0.07344 -0.14773 0.12420 0.15365 -0.18243 23 3S 0.00948 0.01598 -0.01393 -0.09103 0.06288 24 3PX 0.00717 -0.00751 0.12104 0.02349 0.07216 25 3PY -0.00664 0.01372 0.00596 0.00955 0.08829 26 3PZ 0.00572 -0.03328 0.06022 0.05156 -0.01034 27 4XX 0.00197 -0.00391 0.00460 0.00268 -0.00489 28 4YY 0.00121 -0.00333 0.00045 0.01327 -0.00352 29 4ZZ -0.00362 0.00683 -0.00425 -0.00905 -0.00331 30 4XY -0.00128 0.00250 0.00553 0.00056 0.00434 31 4XZ 0.00125 -0.00243 -0.00985 0.00317 -0.00244 32 4YZ 0.00482 -0.00896 0.00406 -0.00230 -0.00890 33 4 H 1S 0.01303 -0.02811 0.00993 0.00382 -0.04387 34 2S 0.01856 -0.03297 0.02491 -0.00036 -0.09600 35 5 C 1S -0.00341 0.00799 -0.00013 -0.01144 0.00945 36 2S 0.00805 -0.01931 -0.00050 0.02691 -0.03038 37 2PX 0.00518 -0.01249 -0.02108 0.00683 -0.01520 38 2PY 0.01241 -0.03302 -0.00144 0.03368 -0.03576 39 2PZ -0.00307 0.00919 -0.00883 -0.00518 0.01473 40 3S -0.00220 -0.01800 0.00515 0.08499 0.04253 41 3PX -0.00079 -0.00485 -0.02905 -0.00006 0.00317 42 3PY 0.00504 -0.01555 0.01318 0.04883 0.01168 43 3PZ 0.00764 -0.00396 -0.01654 0.00308 -0.04323 44 4XX -0.00014 0.00036 -0.00090 -0.00028 -0.00089 45 4YY -0.00101 0.00208 -0.00238 -0.00429 0.00262 46 4ZZ -0.00001 -0.00008 0.00204 0.00059 0.00258 47 4XY -0.00018 0.00030 0.00905 0.00091 0.00719 48 4XZ 0.00027 -0.00062 0.00203 0.00086 -0.00004 49 4YZ 0.00211 -0.00444 0.00466 0.00633 -0.00605 50 6 H 1S -0.00745 0.01733 0.00073 -0.01537 0.03355 51 2S -0.01207 0.02472 0.00396 -0.03066 0.06994 52 7 C 1S -0.00459 0.00658 -0.00370 -0.01012 -0.00313 53 2S 0.00658 -0.01954 0.00844 0.02794 0.01041 54 2PX -0.00371 0.00846 -0.10395 -0.02504 -0.03147 55 2PY 0.01012 -0.02795 0.02502 0.03608 0.01683 56 2PZ -0.00313 0.01041 -0.03146 -0.01682 -0.05690 57 3S 0.02760 -0.02935 0.01388 0.03316 -0.02656 58 3PX -0.00344 0.00831 -0.09452 -0.02861 -0.04063 59 3PY 0.01020 -0.00626 0.00785 -0.01048 -0.02200 60 3PZ -0.00253 0.00977 -0.02866 -0.01664 -0.04662 61 4XX -0.00044 -0.00028 0.00117 0.00089 0.00130 62 4YY -0.00079 0.00055 -0.00141 -0.00117 -0.00177 63 4ZZ -0.00044 -0.00001 -0.00073 0.00036 0.00002 64 4XY 0.00018 -0.00039 0.00017 0.00082 0.00109 65 4XZ -0.00002 -0.00047 -0.00135 0.00009 -0.00096 66 4YZ 0.00037 -0.00055 0.00098 0.00066 -0.00217 67 8 H 1S -0.00248 0.00754 -0.00732 -0.00905 -0.00837 68 2S -0.00361 0.01354 -0.02063 -0.02462 -0.02719 69 9 C 1S 0.01244 -0.02357 -0.03607 0.02997 0.04416 70 2S -0.02396 0.03949 0.07421 -0.05499 -0.09016 71 2PX 0.04791 -0.10350 -0.10584 0.09322 0.15611 72 2PY -0.02374 0.04946 0.08842 -0.03183 -0.07088 73 2PZ -0.04592 0.09405 0.13907 -0.08288 -0.13092 74 3S 0.00574 0.02216 0.05717 -0.11777 -0.11982 75 3PX 0.00940 -0.03227 -0.05672 0.04711 0.07741 76 3PY -0.00508 0.00883 0.04980 0.00332 -0.03349 77 3PZ -0.00844 0.03021 0.07259 -0.04274 -0.05937 78 4XX -0.00124 0.00156 -0.00791 -0.00281 -0.00508 79 4YY 0.00066 -0.00218 -0.00160 0.00988 0.00164 80 4ZZ -0.00153 0.00225 0.00636 -0.00273 0.00848 81 4XY 0.00307 -0.00569 -0.00321 -0.00244 0.00650 82 4XZ 0.00456 -0.00898 -0.00380 0.00623 0.00419 83 4YZ -0.00296 0.00534 0.00633 0.00254 -0.00393 84 10 C 1S -0.00188 0.00452 0.00258 -0.00947 -0.00507 85 2S 0.00482 -0.00915 -0.01152 0.01815 0.01180 86 2PX -0.00233 0.01074 0.01517 -0.00543 -0.01074 87 2PY 0.01008 -0.02605 -0.02638 0.03533 0.01528 88 2PZ 0.00332 -0.00980 -0.00895 0.00623 0.01170 89 3S -0.00250 -0.01274 0.02494 0.07999 0.03943 90 3PX 0.00056 0.00525 0.01175 -0.00077 -0.01383 91 3PY 0.00694 -0.02183 -0.01115 0.05357 0.01823 92 3PZ -0.00008 -0.00678 -0.00009 0.00806 0.01469 93 4XX 0.00016 -0.00041 0.00365 0.00128 0.00196 94 4YY -0.00049 0.00081 -0.00065 -0.00189 -0.00247 95 4ZZ -0.00026 0.00065 -0.00200 -0.00081 -0.00116 96 4XY 0.00116 -0.00266 -0.00330 0.00360 0.00442 97 4XZ -0.00026 0.00086 0.00015 -0.00083 -0.00124 98 4YZ -0.00106 0.00215 0.00485 -0.00279 -0.00362 99 11 H 1S 0.00836 -0.01923 -0.00782 0.00215 0.03479 100 2S 0.01324 -0.02578 0.00585 0.01064 0.08285 101 12 H 1S -0.00199 0.00839 0.02438 -0.00437 -0.00382 102 2S -0.00265 0.00790 0.03234 -0.01230 -0.00477 103 13 H 1S -0.00412 0.01081 0.00464 -0.01089 -0.01587 104 2S -0.00540 0.01200 0.00029 -0.02097 -0.02861 105 14 H 1S 0.00784 -0.02317 -0.02370 0.00466 0.01466 106 2S 0.01198 -0.02844 -0.06285 0.00792 0.01757 107 15 C 1S 0.00027 0.00024 0.00299 0.00030 0.00114 108 2S -0.00037 -0.00033 -0.00789 -0.00138 -0.00188 109 2PX -0.00136 0.00248 -0.01146 -0.00154 -0.00334 110 2PY -0.00232 0.00451 -0.02136 -0.00326 -0.00771 111 2PZ -0.00019 0.00112 0.00274 0.00073 0.00114 112 3S -0.00011 -0.00143 -0.01461 -0.00082 -0.00543 113 3PX -0.00091 0.00222 -0.00299 -0.00132 -0.00394 114 3PY -0.00177 0.00298 -0.02406 -0.00635 -0.01167 115 3PZ 0.00031 -0.00114 0.01038 0.00087 0.00565 116 4XX 0.00038 -0.00037 0.00278 0.00051 0.00110 117 4YY -0.00008 0.00011 -0.00156 -0.00022 -0.00039 118 4ZZ -0.00012 0.00031 -0.00052 -0.00016 -0.00009 119 4XY 0.00018 -0.00052 0.00176 0.00062 0.00083 120 4XZ 0.00032 -0.00043 0.00163 0.00015 0.00077 121 4YZ 0.00046 -0.00087 0.00279 0.00053 0.00119 122 16 C 1S -0.00087 0.00340 -0.00345 -0.00462 -0.00223 123 2S 0.00284 -0.00361 0.00871 0.00685 0.00600 124 2PX 0.00615 -0.01796 0.00240 0.00664 0.00501 125 2PY 0.00131 -0.00281 0.01762 0.01472 0.00875 126 2PZ 0.00598 -0.01531 0.01207 0.00695 0.00835 127 3S -0.00273 -0.01789 0.00113 0.04083 -0.00820 128 3PX 0.00469 -0.01286 0.00855 0.00808 0.02081 129 3PY -0.00257 -0.00144 -0.01042 0.01209 -0.01394 130 3PZ 0.00230 -0.01590 0.00856 0.00737 -0.00722 131 4XX -0.00010 0.00008 0.00067 -0.00035 0.00020 132 4YY 0.00014 -0.00011 -0.00040 0.00009 -0.00049 133 4ZZ -0.00016 0.00093 0.00006 -0.00083 -0.00005 134 4XY -0.00029 0.00009 -0.00546 -0.00217 -0.00308 135 4XZ 0.00012 -0.00031 0.00234 0.00092 0.00171 136 4YZ -0.00043 0.00030 -0.00522 -0.00158 -0.00311 137 17 C 1S -0.00178 0.00203 0.01015 0.00432 0.00361 138 2S 0.00088 -0.01176 -0.01514 -0.00319 -0.00713 139 2PX -0.00337 0.00217 -0.09619 -0.03274 -0.05346 140 2PY 0.00036 -0.00341 -0.02837 -0.01781 -0.01151 141 2PZ -0.00708 0.00896 -0.08498 -0.02216 -0.05580 142 3S 0.01627 -0.00058 -0.03822 -0.03810 0.00096 143 3PX 0.00364 -0.00783 -0.05825 -0.02308 -0.04996 144 3PY -0.00003 -0.00570 -0.03775 0.00623 -0.02708 145 3PZ 0.00155 0.00702 -0.05983 -0.01612 -0.01993 146 4XX -0.00145 0.00260 -0.00449 -0.00217 -0.00488 147 4YY -0.00025 -0.00060 0.00146 0.00225 0.00099 148 4ZZ -0.00002 -0.00077 0.00198 0.00006 0.00252 149 4XY -0.00061 0.00158 -0.00189 0.00082 -0.00154 150 4XZ -0.00108 0.00262 -0.00601 -0.00200 -0.00294 151 4YZ -0.00072 0.00176 -0.00142 0.00062 -0.00120 152 18 H 1S -0.00090 0.00132 -0.00530 -0.00104 -0.00239 153 2S -0.00194 0.00386 -0.01244 -0.00333 -0.00850 154 19 H 1S -0.00232 0.00538 -0.01953 -0.00855 -0.01188 155 2S -0.00405 0.00722 -0.03566 -0.01617 -0.03080 156 20 H 1S 0.00590 -0.01362 0.02038 0.00124 0.02040 157 2S 0.00655 -0.01226 0.04793 0.01064 0.04127 158 21 H 1S 0.00153 -0.00249 0.01279 0.00197 0.00486 159 2S 0.00193 -0.00161 0.02778 0.00338 0.00985 160 22 O 1S -0.00087 0.00338 -0.01008 -0.00120 -0.00238 161 2S 0.00268 -0.00669 0.02197 0.00204 0.00742 162 2PX 0.00889 -0.01757 0.06627 0.01290 0.02472 163 2PY 0.00037 0.00094 -0.00087 -0.00425 -0.00147 164 2PZ 0.00866 -0.01316 0.06207 0.01558 0.02920 165 3S 0.00062 -0.01748 0.05594 0.00874 0.00524 166 3PX 0.00485 -0.01409 0.05224 0.01129 0.01697 167 3PY -0.00012 0.00346 -0.00652 -0.00476 -0.00073 168 3PZ 0.00749 -0.00983 0.05296 0.01507 0.02887 169 4XX -0.00003 0.00044 -0.00443 -0.00134 -0.00169 170 4YY 0.00025 0.00059 0.00046 0.00067 0.00094 171 4ZZ 0.00030 0.00092 0.00040 -0.00037 0.00115 172 4XY -0.00038 0.00095 -0.00295 -0.00044 -0.00067 173 4XZ -0.00027 0.00084 -0.00236 -0.00032 -0.00077 174 4YZ -0.00036 0.00061 -0.00133 0.00013 -0.00079 175 23 O 1S 0.00002 -0.00146 0.00291 0.00133 0.00101 176 2S -0.00038 0.00284 -0.00861 -0.00305 -0.00527 177 2PX -0.00122 0.00717 -0.00221 -0.00518 -0.00201 178 2PY -0.00050 0.00170 -0.00768 -0.00657 -0.00397 179 2PZ -0.00102 0.00619 0.00801 0.00389 0.00418 180 3S 0.00101 0.00705 -0.01492 -0.00946 0.00558 181 3PX -0.00035 0.00720 0.00160 -0.00442 0.00313 182 3PY -0.00003 0.00141 -0.00584 -0.00675 -0.00125 183 3PZ -0.00184 0.00706 0.00302 0.00182 -0.00072 184 4XX 0.00036 -0.00081 0.00128 0.00060 0.00032 185 4YY -0.00018 -0.00013 -0.00076 0.00003 -0.00104 186 4ZZ -0.00033 0.00024 -0.00126 -0.00029 -0.00124 187 4XY 0.00006 0.00026 0.00034 0.00010 0.00031 188 4XZ 0.00003 -0.00020 0.00061 0.00015 0.00021 189 4YZ -0.00003 0.00005 -0.00071 -0.00019 -0.00044 6 7 8 9 10 6 3S 0.29356 7 3PX -0.03135 0.13457 8 3PY -0.00443 0.02086 0.05436 9 3PZ -0.02128 0.05104 0.00139 0.08688 10 4XX -0.01007 -0.00215 -0.00209 -0.00293 0.00127 11 4YY 0.00408 -0.00070 0.00642 -0.00124 -0.00040 12 4ZZ -0.00795 0.00300 -0.00273 0.00383 0.00022 13 4XY -0.00191 -0.00336 -0.00167 -0.00001 0.00012 14 4XZ -0.00466 0.00247 0.00207 0.00273 -0.00009 15 4YZ -0.00247 0.00016 0.00083 -0.00367 0.00033 16 2 H 1S 0.11157 -0.00248 0.08502 -0.01079 -0.00811 17 2S 0.03261 0.00815 0.07297 0.00334 -0.00547 18 3 C 1S -0.01204 -0.00123 0.01123 -0.01450 0.00275 19 2S 0.03990 0.00105 -0.02913 0.03845 -0.00570 20 2PX 0.00228 0.13404 0.01796 0.08769 -0.00647 21 2PY 0.05280 0.00033 -0.00611 0.07192 -0.00277 22 2PZ -0.16228 0.05750 0.06278 -0.04941 0.00710 23 3S -0.02059 -0.00533 -0.01665 0.00408 -0.00163 24 3PX -0.01951 0.08767 0.01809 0.04372 -0.00327 25 3PY 0.00712 0.01721 0.00191 0.04173 -0.00219 26 3PZ -0.03123 0.03952 0.01564 0.00713 0.00056 27 4XX -0.00339 0.00206 0.00127 -0.00047 0.00031 28 4YY -0.00244 0.00142 0.00390 -0.00120 -0.00012 29 4ZZ 0.00650 -0.00442 -0.00290 -0.00262 0.00007 30 4XY 0.00289 0.00489 -0.00013 0.00337 -0.00022 31 4XZ 0.00011 -0.00561 -0.00002 -0.00236 0.00014 32 4YZ -0.01073 0.00132 -0.00060 -0.00332 0.00052 33 4 H 1S -0.05136 -0.00537 0.00706 -0.01816 0.00274 34 2S -0.05570 -0.00627 0.00968 -0.03605 0.00426 35 5 C 1S 0.00706 -0.00155 -0.00344 0.00614 0.00018 36 2S -0.01922 0.00071 0.00954 -0.01691 -0.00032 37 2PX -0.03008 -0.03301 0.01633 -0.02826 0.00004 38 2PY -0.02492 0.01267 -0.00507 -0.02794 -0.00146 39 2PZ 0.04786 -0.01349 -0.00176 0.01867 0.00054 40 3S -0.00699 0.02002 0.02323 0.02045 -0.00182 41 3PX -0.00548 -0.02960 0.00541 -0.01331 0.00032 42 3PY -0.01195 0.02141 0.00733 0.00760 -0.00178 43 3PZ 0.00647 -0.02112 0.00345 -0.02030 0.00101 44 4XX 0.00071 -0.00118 0.00002 -0.00014 0.00010 45 4YY 0.00177 -0.00133 -0.00120 -0.00025 -0.00014 46 4ZZ 0.00061 0.00192 -0.00061 0.00243 0.00001 47 4XY 0.00033 0.00702 0.00063 0.00475 -0.00025 48 4XZ -0.00094 0.00233 0.00008 -0.00025 -0.00002 49 4YZ -0.00699 0.00236 0.00322 -0.00245 0.00016 50 6 H 1S 0.03976 0.00069 -0.00619 0.02891 -0.00008 51 2S 0.04600 0.00682 -0.01435 0.04555 -0.00094 52 7 C 1S 0.02759 -0.00343 -0.01020 -0.00252 -0.00044 53 2S -0.02935 0.00830 0.00626 0.00976 -0.00028 54 2PX 0.01388 -0.09452 -0.00784 -0.02867 0.00117 55 2PY -0.03316 0.02860 -0.01048 0.01663 -0.00089 56 2PZ -0.02657 -0.04063 0.02201 -0.04661 0.00130 57 3S -0.04354 0.01187 0.00697 -0.00803 0.00016 58 3PX 0.01187 -0.08214 -0.00689 -0.03536 0.00161 59 3PY -0.00697 0.00690 -0.01224 -0.00961 0.00008 60 3PZ -0.00802 -0.03537 0.00961 -0.03040 0.00069 61 4XX 0.00016 0.00162 -0.00008 0.00069 0.00004 62 4YY 0.00058 -0.00113 0.00026 -0.00130 -0.00005 63 4ZZ 0.00039 -0.00100 0.00042 0.00006 0.00011 64 4XY -0.00050 -0.00039 0.00061 0.00089 -0.00008 65 4XZ -0.00045 -0.00136 0.00046 -0.00148 0.00005 66 4YZ -0.00199 0.00057 0.00084 -0.00190 0.00002 67 8 H 1S 0.00684 -0.00885 0.00887 -0.00706 0.00003 68 2S 0.01579 -0.02051 0.00300 -0.01989 0.00000 69 9 C 1S 0.00108 -0.00169 0.00483 0.00524 -0.00217 70 2S 0.01380 0.01259 -0.01501 -0.01806 0.00325 71 2PX -0.06881 -0.04390 0.00852 0.05918 0.00835 72 2PY 0.03173 0.03957 -0.01130 -0.02974 0.00373 73 2PZ 0.09340 0.03898 -0.01734 -0.04187 0.00582 74 3S -0.00960 -0.01345 -0.02718 -0.03146 0.00542 75 3PX -0.01392 -0.02375 0.00356 0.02816 0.00302 76 3PY 0.00117 0.02540 -0.00174 -0.00868 0.00205 77 3PZ 0.02437 0.02247 -0.00470 -0.01694 0.00314 78 4XX 0.00363 -0.00668 -0.00209 -0.00403 0.00072 79 4YY -0.00155 0.00045 0.00350 0.00122 -0.00030 80 4ZZ -0.00028 0.00567 -0.00006 0.00431 -0.00057 81 4XY -0.00384 -0.00178 -0.00226 0.00329 0.00043 82 4XZ -0.00794 -0.00103 0.00120 0.00202 0.00031 83 4YZ 0.00518 0.00284 0.00179 -0.00106 0.00007 84 10 C 1S 0.00063 0.00005 -0.00297 -0.00497 0.00045 85 2S -0.00690 -0.00391 0.00873 0.00965 -0.00095 86 2PX -0.01493 0.01466 0.02169 -0.02705 0.00047 87 2PY -0.02630 -0.01498 0.01261 0.01784 -0.00243 88 2PZ -0.01128 -0.00689 -0.01257 0.01018 -0.00109 89 3S -0.00944 0.02904 0.02681 0.03636 -0.00264 90 3PX -0.01044 0.00963 0.01197 -0.01673 -0.00002 91 3PY -0.01954 -0.00004 0.01613 0.01327 -0.00159 92 3PZ -0.00763 -0.00019 -0.00304 0.01047 -0.00061 93 4XX -0.00068 0.00403 0.00000 0.00058 -0.00003 94 4YY 0.00049 -0.00173 -0.00037 -0.00042 0.00006 95 4ZZ 0.00034 -0.00215 0.00033 -0.00125 0.00010 96 4XY -0.00074 -0.00167 -0.00002 0.00246 0.00019 97 4XZ 0.00067 0.00002 0.00076 -0.00127 0.00006 98 4YZ 0.00238 0.00205 -0.00053 -0.00114 0.00022 99 11 H 1S -0.03973 0.00861 -0.00046 0.01725 -0.00315 100 2S -0.04434 0.02827 0.00503 0.03714 -0.00458 101 12 H 1S -0.00713 0.02216 0.00996 -0.01260 -0.00032 102 2S -0.00383 0.02883 0.00251 -0.01211 -0.00043 103 13 H 1S 0.01433 -0.00149 0.00439 -0.00934 0.00148 104 2S 0.01286 -0.01140 0.00185 -0.01852 0.00239 105 14 H 1S -0.01004 -0.02695 -0.01210 0.00690 0.00852 106 2S -0.00441 -0.04469 -0.01397 -0.00203 0.00744 107 15 C 1S -0.00368 0.00194 0.00126 0.00180 0.00012 108 2S 0.00582 -0.00377 -0.00124 -0.00621 -0.00003 109 2PX 0.01153 -0.00373 -0.00221 -0.01195 -0.00057 110 2PY 0.01395 -0.01395 0.00028 -0.01124 -0.00046 111 2PZ 0.00543 0.00371 -0.00570 0.00116 -0.00027 112 3S 0.00444 -0.00692 -0.00086 -0.00892 0.00036 113 3PX 0.00018 -0.00163 0.00250 -0.00283 -0.00002 114 3PY 0.00334 -0.01834 -0.00134 -0.01095 0.00026 115 3PZ -0.00744 0.00651 0.00363 0.00588 0.00012 116 4XX -0.00272 0.00165 0.00214 0.00122 0.00011 117 4YY 0.00081 -0.00111 -0.00083 -0.00031 -0.00009 118 4ZZ 0.00177 -0.00018 -0.00125 -0.00035 -0.00006 119 4XY 0.00033 0.00147 0.00048 0.00065 -0.00003 120 4XZ -0.00332 0.00067 0.00188 0.00154 0.00013 121 4YZ -0.00359 0.00202 0.00136 0.00160 0.00013 122 16 C 1S -0.00191 -0.00291 0.00120 -0.00260 0.00024 123 2S -0.00263 0.00730 0.00026 0.00499 -0.00030 124 2PX 0.00496 0.01486 -0.01266 -0.00067 0.00127 125 2PY -0.00299 0.01429 -0.00282 0.01855 -0.00119 126 2PZ -0.00920 0.02575 -0.00904 -0.00178 0.00139 127 3S -0.00973 0.00298 0.00288 -0.00039 0.00013 128 3PX 0.00118 0.01714 -0.00775 0.00679 0.00033 129 3PY -0.00633 -0.01236 0.00361 -0.00140 0.00014 130 3PZ -0.00802 0.01411 -0.00454 -0.00698 0.00142 131 4XX 0.00043 0.00098 -0.00086 -0.00015 -0.00003 132 4YY 0.00088 -0.00024 -0.00030 -0.00009 0.00002 133 4ZZ -0.00051 -0.00054 0.00100 -0.00011 0.00000 134 4XY -0.00001 -0.00373 -0.00080 -0.00275 0.00022 135 4XZ 0.00077 0.00234 -0.00078 0.00178 -0.00009 136 4YZ 0.00202 -0.00404 -0.00121 -0.00259 0.00017 137 17 C 1S 0.00643 -0.00004 0.00140 0.00539 -0.00117 138 2S -0.00115 -0.00216 -0.00541 -0.00890 0.00203 139 2PX -0.00328 -0.06339 -0.00958 -0.04567 0.00413 140 2PY -0.00311 -0.01664 0.00036 -0.02345 0.00260 141 2PZ 0.03658 -0.06050 -0.02169 -0.04285 0.00356 142 3S 0.01385 -0.01592 -0.01742 -0.01386 0.00247 143 3PX -0.00397 -0.04196 -0.00784 -0.03717 0.00353 144 3PY -0.00071 -0.02789 -0.00033 -0.02219 0.00196 145 3PZ 0.01977 -0.03869 -0.01251 -0.02312 0.00187 146 4XX 0.00639 -0.00377 -0.00275 -0.00391 -0.00016 147 4YY -0.00161 0.00109 0.00074 0.00119 -0.00007 148 4ZZ -0.00389 0.00145 0.00224 0.00186 0.00014 149 4XY -0.00038 -0.00156 0.00189 -0.00098 -0.00005 150 4XZ 0.00235 -0.00458 -0.00115 -0.00211 -0.00007 151 4YZ 0.00168 -0.00232 0.00026 0.00021 -0.00008 152 18 H 1S 0.01208 -0.00157 -0.00876 -0.00401 -0.00031 153 2S 0.02082 -0.00648 -0.01473 -0.00775 -0.00056 154 19 H 1S 0.00796 -0.02138 0.00249 -0.01045 0.00033 155 2S 0.00730 -0.03645 0.00298 -0.02163 0.00129 156 20 H 1S -0.02750 0.02254 0.01070 0.00693 0.00073 157 2S -0.03278 0.04294 0.01627 0.02357 -0.00068 158 21 H 1S -0.01620 0.00529 0.01054 0.00920 0.00061 159 2S -0.02885 0.01286 0.01948 0.01837 0.00067 160 22 O 1S 0.00145 -0.00263 0.00207 -0.00642 0.00006 161 2S 0.00390 0.00683 -0.00694 0.01295 -0.00007 162 2PX -0.04870 0.04550 0.02807 0.03115 0.00328 163 2PY -0.02108 -0.01181 -0.00721 0.01287 0.00016 164 2PZ -0.09214 0.03822 0.05304 0.04298 0.00251 165 3S -0.02046 0.02387 -0.00110 0.02510 -0.00018 166 3PX -0.04106 0.03455 0.02404 0.02364 0.00192 167 3PY -0.00958 -0.01159 -0.00615 0.00742 -0.00012 168 3PZ -0.06531 0.03391 0.03856 0.03638 0.00158 169 4XX 0.00033 -0.00301 -0.00034 -0.00159 0.00023 170 4YY 0.00178 0.00115 0.00060 -0.00051 -0.00007 171 4ZZ 0.00201 0.00059 -0.00102 0.00014 -0.00017 172 4XY 0.00204 -0.00209 -0.00096 -0.00127 -0.00014 173 4XZ 0.00053 -0.00173 -0.00002 -0.00067 -0.00003 174 4YZ 0.00375 -0.00076 -0.00165 -0.00120 -0.00017 175 23 O 1S 0.00457 0.00208 -0.00260 0.00092 -0.00012 176 2S -0.01157 -0.00614 0.00614 -0.00469 0.00034 177 2PX -0.01283 -0.00673 0.01518 -0.00523 0.00028 178 2PY -0.00840 -0.00804 -0.00077 -0.00886 0.00028 179 2PZ -0.00222 -0.00040 0.01152 0.00887 -0.00064 180 3S -0.00784 -0.01132 0.00440 0.00200 -0.00003 181 3PX -0.00783 -0.00336 0.01146 0.00046 -0.00008 182 3PY -0.00526 -0.00638 -0.00116 -0.00585 0.00023 183 3PZ -0.00102 -0.00407 0.00956 0.00420 -0.00059 184 4XX -0.00078 0.00132 0.00004 0.00027 0.00006 185 4YY -0.00018 -0.00066 0.00002 -0.00119 0.00002 186 4ZZ 0.00069 -0.00124 -0.00035 -0.00071 -0.00001 187 4XY -0.00056 0.00016 0.00050 0.00023 -0.00001 188 4XZ -0.00010 0.00064 -0.00005 0.00038 0.00001 189 4YZ 0.00019 -0.00054 0.00017 -0.00034 0.00004 11 12 13 14 15 11 4YY 0.00185 12 4ZZ -0.00083 0.00134 13 4XY -0.00016 0.00014 0.00038 14 4XZ 0.00034 0.00007 -0.00002 0.00090 15 4YZ -0.00008 -0.00006 -0.00024 -0.00012 0.00071 16 2 H 1S 0.01662 -0.01016 -0.00237 0.00185 -0.00063 17 2S 0.01575 -0.00812 -0.00162 0.00344 -0.00082 18 3 C 1S 0.00161 -0.00434 -0.00115 0.00133 0.00435 19 2S -0.00337 0.00759 0.00233 -0.00236 -0.00871 20 2PX -0.00018 0.00511 -0.00459 0.01200 -0.00393 21 2PY -0.01232 0.00900 -0.00024 -0.00174 0.00305 22 2PZ 0.00173 0.00395 -0.00387 0.00221 0.00980 23 3S -0.00546 0.00806 0.00182 -0.00125 -0.00542 24 3PX -0.00019 0.00416 -0.00308 0.00835 -0.00080 25 3PY -0.00297 0.00397 0.00027 0.00080 -0.00012 26 3PZ 0.00071 0.00238 -0.00168 0.00240 0.00183 27 4XX -0.00004 -0.00013 -0.00014 0.00008 0.00041 28 4YY 0.00096 -0.00047 -0.00005 0.00026 -0.00008 29 4ZZ -0.00069 0.00016 0.00003 -0.00040 0.00031 30 4XY 0.00013 -0.00017 0.00001 -0.00009 -0.00014 31 4XZ 0.00045 -0.00046 0.00021 0.00017 -0.00007 32 4YZ -0.00038 0.00038 0.00005 -0.00030 0.00039 33 4 H 1S -0.00556 0.00659 -0.00010 -0.00402 0.00406 34 2S -0.00527 0.00408 -0.00095 -0.00382 0.00629 35 5 C 1S -0.00185 0.00103 -0.00017 -0.00043 0.00123 36 2S 0.00428 -0.00218 0.00048 0.00068 -0.00226 37 2PX -0.00018 0.00229 -0.00264 0.00707 -0.00036 38 2PY 0.00989 -0.00349 0.00132 0.00076 -0.00717 39 2PZ -0.00142 0.00131 -0.00153 0.00333 0.00061 40 3S 0.00642 -0.00234 0.00039 0.00340 -0.00410 41 3PX -0.00066 0.00170 -0.00147 0.00530 -0.00031 42 3PY 0.00506 -0.00134 0.00021 0.00078 -0.00249 43 3PZ -0.00003 -0.00003 -0.00093 0.00191 0.00173 44 4XX -0.00018 0.00002 -0.00005 -0.00005 0.00019 45 4YY -0.00003 0.00017 0.00007 -0.00008 -0.00038 46 4ZZ -0.00025 0.00009 0.00001 0.00001 0.00028 47 4XY -0.00002 0.00023 -0.00017 0.00047 -0.00009 48 4XZ 0.00012 0.00001 0.00005 0.00007 -0.00005 49 4YZ 0.00015 0.00012 -0.00015 0.00009 0.00029 50 6 H 1S -0.00253 0.00052 -0.00010 0.00007 0.00104 51 2S -0.00367 0.00154 -0.00001 0.00002 0.00036 52 7 C 1S -0.00079 -0.00044 -0.00018 -0.00002 -0.00037 53 2S 0.00055 -0.00001 0.00039 -0.00048 0.00055 54 2PX -0.00141 -0.00073 -0.00017 -0.00135 -0.00099 55 2PY 0.00117 -0.00036 0.00082 -0.00009 0.00066 56 2PZ -0.00177 0.00002 -0.00109 -0.00096 0.00217 57 3S 0.00058 0.00039 0.00049 -0.00045 0.00199 58 3PX -0.00113 -0.00100 0.00039 -0.00136 -0.00057 59 3PY -0.00026 -0.00042 0.00061 -0.00046 0.00084 60 3PZ -0.00130 0.00006 -0.00089 -0.00148 0.00190 61 4XX -0.00005 0.00011 0.00008 0.00005 -0.00002 62 4YY 0.00037 -0.00018 -0.00010 0.00001 -0.00011 63 4ZZ -0.00018 0.00007 0.00000 0.00011 0.00007 64 4XY 0.00010 0.00000 -0.00018 0.00011 0.00008 65 4XZ 0.00001 0.00011 -0.00011 0.00039 0.00003 66 4YZ 0.00011 -0.00007 0.00008 -0.00003 -0.00021 67 8 H 1S 0.00087 -0.00035 -0.00061 0.00011 -0.00036 68 2S 0.00156 -0.00131 -0.00078 -0.00002 -0.00046 69 9 C 1S 0.00156 -0.00143 0.00238 0.00437 -0.00280 70 2S -0.00345 0.00169 -0.00462 -0.00809 0.00538 71 2PX 0.00282 -0.00375 0.00337 0.00315 -0.00632 72 2PY -0.00944 0.00316 0.00344 -0.00565 -0.00256 73 2PZ -0.00290 -0.00993 -0.00553 -0.00345 0.00441 74 3S -0.00724 0.00263 -0.00421 -0.01029 0.00641 75 3PX 0.00228 -0.00258 0.00160 0.00109 -0.00361 76 3PY -0.00365 0.00115 0.00156 -0.00311 -0.00078 77 3PZ -0.00214 -0.00367 -0.00259 -0.00117 0.00221 78 4XX -0.00025 -0.00050 0.00023 -0.00024 -0.00007 79 4YY 0.00084 -0.00035 -0.00017 0.00032 0.00012 80 4ZZ -0.00041 0.00080 0.00011 0.00005 -0.00032 81 4XY -0.00024 0.00003 0.00014 0.00001 -0.00019 82 4XZ 0.00014 0.00018 0.00017 0.00018 -0.00010 83 4YZ 0.00018 -0.00051 -0.00025 0.00001 0.00011 84 10 C 1S -0.00142 0.00046 0.00079 -0.00011 -0.00080 85 2S 0.00319 -0.00115 -0.00142 0.00021 0.00154 86 2PX -0.00069 0.00134 0.00048 0.00108 -0.00075 87 2PY 0.00808 -0.00239 -0.00547 0.00207 0.00493 88 2PZ 0.00084 -0.00022 -0.00059 -0.00078 0.00059 89 3S 0.00575 -0.00201 -0.00198 0.00035 0.00157 90 3PX 0.00022 0.00032 0.00015 0.00028 -0.00036 91 3PY 0.00556 -0.00155 -0.00250 0.00257 0.00196 92 3PZ 0.00032 0.00032 -0.00042 -0.00025 0.00007 93 4XX -0.00010 0.00014 0.00020 0.00013 -0.00011 94 4YY 0.00009 -0.00005 -0.00026 -0.00024 0.00023 95 4ZZ -0.00023 0.00001 0.00012 -0.00004 -0.00014 96 4XY 0.00016 -0.00019 0.00005 0.00006 -0.00017 97 4XZ -0.00006 0.00004 0.00001 0.00006 -0.00001 98 4YZ -0.00012 -0.00025 -0.00011 -0.00007 0.00011 99 11 H 1S -0.00269 0.00875 0.00196 -0.00197 -0.00112 100 2S -0.00207 0.00871 0.00230 0.00141 -0.00287 101 12 H 1S -0.00102 0.00149 0.00087 0.00039 -0.00054 102 2S -0.00202 0.00252 0.00114 0.00119 -0.00035 103 13 H 1S -0.00152 -0.00049 0.00075 -0.00039 -0.00062 104 2S -0.00248 -0.00056 0.00054 -0.00038 -0.00067 105 14 H 1S -0.00238 -0.00292 0.00078 -0.00297 -0.00156 106 2S -0.00166 -0.00322 0.00206 -0.00037 -0.00201 107 15 C 1S 0.00016 0.00000 -0.00009 -0.00028 -0.00002 108 2S -0.00029 0.00021 0.00009 0.00103 0.00011 109 2PX 0.00007 0.00019 0.00001 0.00039 0.00014 110 2PY 0.00011 -0.00036 0.00032 -0.00031 0.00006 111 2PZ 0.00020 0.00013 -0.00026 -0.00035 -0.00013 112 3S -0.00018 0.00015 0.00023 0.00132 0.00028 113 3PX 0.00014 -0.00032 0.00004 -0.00112 0.00004 114 3PY -0.00009 -0.00034 0.00020 -0.00033 0.00009 115 3PZ 0.00009 0.00010 -0.00030 -0.00019 -0.00027 116 4XX 0.00000 -0.00001 -0.00007 -0.00008 -0.00004 117 4YY 0.00002 0.00000 0.00007 0.00004 0.00001 118 4ZZ 0.00000 -0.00003 -0.00001 -0.00008 -0.00002 119 4XY -0.00001 0.00002 0.00002 0.00005 0.00001 120 4XZ -0.00001 0.00001 0.00000 0.00002 -0.00003 121 4YZ -0.00004 0.00006 0.00000 0.00017 0.00001 122 16 C 1S -0.00007 0.00001 -0.00027 -0.00049 -0.00025 123 2S 0.00036 0.00038 0.00025 0.00107 0.00040 124 2PX -0.00064 0.00194 0.00123 0.00619 0.00130 125 2PY 0.00103 -0.00083 0.00074 -0.00141 0.00016 126 2PZ -0.00063 0.00185 0.00073 0.00555 0.00105 127 3S 0.00170 0.00004 0.00048 0.00208 0.00116 128 3PX -0.00053 0.00198 0.00048 0.00506 0.00053 129 3PY 0.00098 -0.00133 0.00017 -0.00188 0.00013 130 3PZ -0.00051 0.00116 0.00049 0.00352 0.00100 131 4XX -0.00004 0.00004 -0.00002 0.00011 0.00003 132 4YY -0.00001 -0.00003 0.00003 0.00004 0.00003 133 4ZZ 0.00001 -0.00004 -0.00007 -0.00023 -0.00008 134 4XY -0.00012 0.00003 0.00009 0.00026 0.00010 135 4XZ 0.00006 -0.00003 0.00008 -0.00006 -0.00001 136 4YZ -0.00007 -0.00005 0.00009 0.00011 0.00008 137 17 C 1S 0.00008 -0.00041 -0.00011 -0.00101 -0.00033 138 2S -0.00132 0.00005 0.00072 0.00281 0.00076 139 2PX -0.00200 0.00061 0.00214 0.00601 0.00200 140 2PY -0.00199 0.00069 -0.00057 0.00293 -0.00008 141 2PZ -0.00090 -0.00119 0.00182 0.00182 0.00168 142 3S -0.00286 0.00019 0.00121 0.00361 0.00034 143 3PX -0.00204 0.00070 0.00115 0.00414 0.00204 144 3PY 0.00003 -0.00085 0.00008 0.00154 0.00065 145 3PZ -0.00072 -0.00039 0.00128 0.00210 0.00043 146 4XX 0.00001 -0.00010 -0.00002 -0.00029 0.00009 147 4YY 0.00015 0.00002 -0.00001 0.00009 0.00000 148 4ZZ -0.00003 0.00004 -0.00003 -0.00001 -0.00010 149 4XY 0.00011 -0.00014 -0.00001 -0.00024 -0.00002 150 4XZ 0.00007 -0.00016 0.00011 -0.00027 0.00001 151 4YZ 0.00014 -0.00021 -0.00003 -0.00044 -0.00005 152 18 H 1S -0.00002 0.00003 -0.00004 0.00001 0.00002 153 2S -0.00005 -0.00026 0.00022 -0.00094 0.00021 154 19 H 1S -0.00020 -0.00034 -0.00021 -0.00086 -0.00012 155 2S -0.00042 -0.00109 -0.00013 -0.00196 -0.00006 156 20 H 1S -0.00119 0.00145 -0.00043 0.00289 -0.00033 157 2S -0.00045 0.00205 -0.00066 0.00206 -0.00100 158 21 H 1S -0.00012 -0.00010 -0.00014 -0.00018 -0.00016 159 2S 0.00015 -0.00040 -0.00043 -0.00174 -0.00049 160 22 O 1S 0.00031 0.00003 0.00009 -0.00002 0.00011 161 2S -0.00072 -0.00014 -0.00028 0.00003 -0.00026 162 2PX -0.00077 0.00034 -0.00102 0.00068 -0.00025 163 2PY 0.00000 -0.00011 -0.00006 -0.00042 -0.00032 164 2PZ 0.00015 0.00078 -0.00019 0.00165 -0.00033 165 3S -0.00078 0.00104 -0.00071 0.00046 0.00033 166 3PX -0.00033 0.00043 -0.00084 0.00008 -0.00012 167 3PY 0.00010 -0.00035 0.00010 -0.00087 -0.00035 168 3PZ 0.00028 0.00031 -0.00031 0.00070 -0.00054 169 4XX -0.00008 -0.00007 0.00009 0.00016 0.00002 170 4YY 0.00004 -0.00002 -0.00001 0.00008 -0.00002 171 4ZZ 0.00001 -0.00003 -0.00003 -0.00015 -0.00008 172 4XY 0.00002 -0.00001 0.00002 0.00003 -0.00001 173 4XZ 0.00005 -0.00005 0.00005 -0.00011 -0.00001 174 4YZ 0.00004 -0.00006 -0.00001 -0.00017 0.00001 175 23 O 1S -0.00012 -0.00010 0.00009 0.00001 0.00003 176 2S 0.00021 0.00019 -0.00022 0.00001 0.00002 177 2PX 0.00017 -0.00013 -0.00113 -0.00181 -0.00051 178 2PY -0.00052 0.00023 -0.00053 0.00036 -0.00004 179 2PZ 0.00104 -0.00054 -0.00061 -0.00291 -0.00067 180 3S 0.00004 0.00037 -0.00019 0.00034 -0.00034 181 3PX 0.00017 -0.00021 -0.00088 -0.00170 -0.00056 182 3PY -0.00054 0.00038 -0.00043 0.00067 -0.00006 183 3PZ 0.00085 -0.00068 -0.00053 -0.00291 -0.00055 184 4XX -0.00001 0.00007 0.00002 0.00018 0.00003 185 4YY -0.00001 0.00001 -0.00003 0.00004 0.00002 186 4ZZ 0.00000 -0.00008 0.00001 -0.00017 -0.00001 187 4XY 0.00003 -0.00002 -0.00002 -0.00010 -0.00002 188 4XZ 0.00000 -0.00001 0.00003 0.00000 0.00000 189 4YZ 0.00001 0.00000 0.00000 -0.00002 -0.00001 16 17 18 19 20 16 2 H 1S 0.21689 17 2S 0.17480 0.16312 18 3 C 1S 0.01202 0.01331 2.05282 19 2S -0.02505 -0.02557 -0.06255 0.32755 20 2PX 0.00097 0.00977 -0.00140 0.00251 0.35515 21 2PY -0.03529 -0.07177 -0.00097 -0.00036 0.00138 22 2PZ 0.02659 0.04539 -0.00131 -0.00543 -0.03125 23 3S -0.05395 -0.05132 -0.15830 0.24228 0.00293 24 3PX 0.00252 0.00957 0.00113 -0.00315 0.21933 25 3PY -0.00018 -0.00649 -0.00251 0.01344 0.02697 26 3PZ 0.01405 0.02119 -0.00982 0.03047 0.04208 27 4XX -0.00033 0.00003 -0.01240 -0.01304 0.00071 28 4YY 0.00812 0.00887 -0.01693 -0.00310 0.00128 29 4ZZ -0.00390 -0.00647 -0.01781 -0.00166 -0.00664 30 4XY 0.00110 0.00127 0.00134 -0.00254 0.00125 31 4XZ 0.00251 0.00294 0.00350 -0.00743 -0.00287 32 4YZ -0.00540 -0.00315 -0.00175 0.00281 -0.00873 33 4 H 1S -0.02322 -0.02780 -0.06047 0.11438 -0.10771 34 2S -0.02695 -0.03281 -0.01307 0.02614 -0.10365 35 5 C 1S -0.00834 -0.01169 0.01657 -0.03200 -0.00532 36 2S 0.01854 0.02553 -0.03200 0.05429 0.00510 37 2PX 0.00154 -0.00348 -0.00531 0.00507 0.15913 38 2PY 0.03521 0.06911 -0.07761 0.16009 0.00481 39 2PZ -0.00164 -0.01169 -0.00242 0.00891 0.06115 40 3S 0.05322 0.05940 -0.00528 0.03318 0.06257 41 3PX -0.00063 -0.00551 -0.00336 0.00531 0.10962 42 3PY 0.03275 0.04659 -0.01369 0.04242 0.01075 43 3PZ 0.00182 -0.00343 0.00238 -0.01063 0.02032 44 4XX -0.00046 -0.00112 0.00227 -0.00499 -0.00126 45 4YY -0.00128 -0.00111 -0.00698 0.01226 -0.00002 46 4ZZ -0.00063 -0.00081 0.00297 -0.00672 -0.00035 47 4XY 0.00001 0.00060 0.00005 -0.00010 0.01330 48 4XZ 0.00045 0.00118 -0.00043 0.00120 0.00055 49 4YZ 0.00187 0.00241 -0.00025 -0.00026 -0.00001 50 6 H 1S -0.00954 -0.02017 0.01228 -0.02561 0.00302 51 2S -0.01804 -0.02680 0.01413 -0.02480 0.01687 52 7 C 1S -0.00248 -0.00361 -0.00341 0.00805 0.00518 53 2S 0.00754 0.01354 0.00799 -0.01931 -0.01250 54 2PX -0.00733 -0.02065 -0.00013 -0.00050 -0.02108 55 2PY 0.00905 0.02463 0.01143 -0.02690 -0.00684 56 2PZ -0.00837 -0.02719 0.00945 -0.03038 -0.01522 57 3S 0.00683 0.01579 0.00706 -0.01922 -0.03006 58 3PX -0.00886 -0.02052 -0.00155 0.00072 -0.03301 59 3PY -0.00887 -0.00299 0.00343 -0.00954 -0.01632 60 3PZ -0.00707 -0.01990 0.00614 -0.01691 -0.02828 61 4XX 0.00003 0.00000 0.00018 -0.00032 0.00004 62 4YY 0.00087 0.00156 -0.00185 0.00428 -0.00018 63 4ZZ -0.00035 -0.00131 0.00103 -0.00218 0.00229 64 4XY 0.00061 0.00078 0.00017 -0.00048 0.00264 65 4XZ 0.00011 -0.00002 -0.00043 0.00068 0.00707 66 4YZ 0.00036 0.00046 -0.00123 0.00226 0.00037 67 8 H 1S 0.00167 -0.00097 -0.00834 0.01854 0.00155 68 2S -0.00097 -0.00327 -0.01169 0.02553 -0.00346 69 9 C 1S 0.01192 0.01495 -0.00306 0.00583 0.00800 70 2S -0.02350 -0.02651 0.00645 -0.01548 -0.01868 71 2PX 0.02591 0.05281 -0.00664 0.01796 -0.01459 72 2PY -0.03151 -0.05871 0.00144 -0.00333 -0.00706 73 2PZ -0.02255 -0.04427 0.01299 -0.03365 -0.02311 74 3S -0.07034 -0.07134 0.00807 -0.01543 -0.07164 75 3PX 0.02243 0.03189 -0.00507 0.01254 -0.00726 76 3PY -0.00897 -0.01736 0.00350 -0.00783 -0.01742 77 3PZ -0.01991 -0.02752 0.00772 -0.01717 -0.00500 78 4XX -0.00107 -0.00228 0.00040 -0.00111 -0.00870 79 4YY 0.00654 0.00714 0.00066 -0.00161 -0.00031 80 4ZZ -0.00226 -0.00258 -0.00193 0.00383 0.00968 81 4XY -0.00353 -0.00143 -0.00036 0.00095 -0.00075 82 4XZ 0.00070 0.00284 0.00028 -0.00057 -0.00042 83 4YZ 0.00328 0.00149 0.00043 -0.00131 0.00132 84 10 C 1S -0.00735 -0.00920 -0.00268 0.00518 0.00449 85 2S 0.01455 0.01851 0.00477 -0.00902 -0.01317 86 2PX -0.00327 -0.01493 -0.00575 0.00901 0.01475 87 2PY 0.03619 0.05934 0.00391 -0.00924 0.01092 88 2PZ 0.00280 0.01380 0.00545 -0.01011 -0.01766 89 3S 0.04866 0.05328 0.01276 -0.02472 -0.01193 90 3PX 0.00062 -0.00390 -0.00401 0.00652 0.00233 91 3PY 0.03681 0.04916 0.00322 -0.00782 0.02237 92 3PZ 0.00266 0.00734 0.00300 -0.00543 0.00004 93 4XX -0.00016 0.00001 -0.00003 0.00016 0.00104 94 4YY -0.00012 0.00026 -0.00013 0.00028 -0.00171 95 4ZZ -0.00079 -0.00199 -0.00007 -0.00015 0.00005 96 4XY 0.00162 0.00254 -0.00012 0.00054 -0.00063 97 4XZ -0.00031 -0.00110 -0.00034 0.00061 0.00073 98 4YZ -0.00123 -0.00178 0.00016 -0.00069 -0.00022 99 11 H 1S -0.01313 -0.00818 -0.00765 0.01861 0.02815 100 2S -0.01112 -0.00323 -0.01117 0.02682 0.07206 101 12 H 1S -0.00554 -0.01301 -0.00129 0.00195 0.00672 102 2S -0.01239 -0.01781 -0.00201 0.00358 0.02592 103 13 H 1S -0.00709 -0.01833 -0.00054 0.00024 -0.00220 104 2S -0.01348 -0.02633 -0.00112 0.00004 0.00424 105 14 H 1S -0.00866 -0.00363 0.00146 -0.00211 -0.03905 106 2S -0.00561 -0.00187 0.00149 -0.00233 -0.03687 107 15 C 1S 0.00010 0.00086 -0.00021 0.00037 -0.00255 108 2S -0.00067 -0.00313 0.00045 -0.00093 0.01070 109 2PX 0.00114 -0.00343 0.00019 0.00090 0.00183 110 2PY 0.00164 -0.00632 0.00002 0.00104 -0.01263 111 2PZ 0.00106 0.00330 0.00044 0.00038 0.00405 112 3S -0.00023 -0.00303 0.00163 -0.00175 0.00662 113 3PX 0.00045 -0.00209 0.00074 -0.00010 -0.02493 114 3PY -0.00108 -0.00436 -0.00013 0.00005 -0.01589 115 3PZ -0.00048 0.00068 0.00020 -0.00051 0.00431 116 4XX -0.00008 -0.00033 -0.00009 -0.00044 -0.00043 117 4YY 0.00007 0.00029 0.00010 0.00015 -0.00024 118 4ZZ 0.00010 0.00030 -0.00004 0.00045 -0.00040 119 4XY 0.00008 -0.00018 -0.00002 -0.00011 0.00119 120 4XZ -0.00028 -0.00021 -0.00017 -0.00039 -0.00042 121 4YZ -0.00034 0.00030 -0.00001 -0.00058 0.00206 122 16 C 1S -0.00158 -0.00291 -0.00081 0.00203 -0.00961 123 2S 0.00237 0.00462 0.00108 -0.00181 0.02494 124 2PX -0.00430 0.00196 0.00283 -0.00628 0.07964 125 2PY 0.00874 0.01591 0.00030 -0.00018 -0.00869 126 2PZ -0.00434 0.00488 0.00255 -0.00486 0.07392 127 3S 0.01882 0.02529 0.00323 -0.01717 0.02580 128 3PX -0.00227 0.00329 0.00175 -0.00019 0.07631 129 3PY 0.00882 0.00984 0.00071 -0.00701 -0.03393 130 3PZ -0.00334 0.00171 0.00133 -0.00757 0.04357 131 4XX -0.00027 0.00021 -0.00011 0.00030 0.00113 132 4YY 0.00011 0.00003 -0.00013 0.00012 0.00060 133 4ZZ -0.00015 -0.00073 -0.00033 0.00043 -0.00323 134 4XY -0.00109 -0.00139 0.00019 -0.00064 0.00062 135 4XZ 0.00042 0.00109 -0.00001 0.00032 -0.00079 136 4YZ -0.00054 -0.00106 0.00005 -0.00062 -0.00010 137 17 C 1S 0.00352 0.00300 -0.00147 0.00122 -0.00411 138 2S -0.00613 -0.00426 0.00106 -0.00455 0.01445 139 2PX -0.01583 -0.02177 0.00434 -0.01455 0.01847 140 2PY -0.01298 -0.01747 0.00049 -0.00143 0.00663 141 2PZ -0.00548 -0.01240 0.00469 -0.01528 0.00156 142 3S -0.02333 -0.02506 0.00628 0.00377 0.02072 143 3PX -0.01586 -0.01980 0.00386 -0.01647 0.02051 144 3PY 0.00394 0.00221 0.00121 -0.01052 -0.00788 145 3PZ -0.00445 -0.00895 0.00700 -0.00537 0.00982 146 4XX 0.00013 -0.00085 -0.00017 0.00025 -0.00359 147 4YY 0.00115 0.00170 -0.00029 -0.00008 0.00185 148 4ZZ -0.00051 -0.00047 -0.00095 0.00042 -0.00117 149 4XY 0.00130 0.00010 -0.00007 -0.00026 -0.00515 150 4XZ 0.00029 -0.00036 -0.00034 0.00041 -0.00639 151 4YZ 0.00132 0.00092 0.00007 -0.00025 -0.00503 152 18 H 1S 0.00047 0.00155 0.00050 0.00107 0.00435 153 2S 0.00052 0.00166 0.00031 0.00288 -0.01399 154 19 H 1S -0.00200 -0.00900 -0.00026 -0.00090 -0.01476 155 2S -0.00474 -0.01453 -0.00046 -0.00318 -0.04093 156 20 H 1S -0.00756 -0.00513 -0.00109 0.00302 0.02316 157 2S -0.00284 0.00157 -0.00149 0.00769 0.03344 158 21 H 1S -0.00109 -0.00101 -0.00043 -0.00224 -0.00287 159 2S -0.00069 -0.00062 -0.00064 -0.00291 -0.02267 160 22 O 1S 0.00125 -0.00309 -0.00016 0.00196 -0.00628 161 2S -0.00261 0.00678 0.00099 -0.00335 0.01492 162 2PX -0.00526 -0.00003 0.00076 -0.01201 0.02457 163 2PY -0.00239 0.01305 -0.00049 0.00002 -0.00758 164 2PZ -0.00185 0.00160 -0.00063 -0.01549 0.01404 165 3S -0.00517 0.01143 -0.00251 -0.00868 0.03778 166 3PX -0.00311 0.00015 -0.00043 -0.00851 0.01225 167 3PY -0.00103 0.00825 0.00028 0.00157 -0.01627 168 3PZ 0.00062 0.00427 -0.00023 -0.00919 0.00684 169 4XX -0.00048 -0.00078 0.00010 -0.00042 -0.00076 170 4YY 0.00063 -0.00041 -0.00004 0.00018 0.00183 171 4ZZ 0.00015 0.00015 -0.00011 0.00126 -0.00155 172 4XY 0.00034 0.00006 0.00000 0.00055 -0.00050 173 4XZ 0.00032 -0.00008 -0.00013 0.00040 -0.00269 174 4YZ 0.00055 0.00024 -0.00002 0.00061 -0.00133 175 23 O 1S 0.00034 0.00124 0.00017 -0.00032 0.00064 176 2S -0.00088 -0.00302 0.00030 -0.00040 -0.00314 177 2PX -0.00065 -0.00815 -0.00062 -0.00051 -0.02005 178 2PY -0.00349 -0.00103 0.00034 -0.00148 0.00166 179 2PZ 0.00569 -0.00003 -0.00117 0.00069 -0.02970 180 3S -0.00296 -0.00582 -0.00277 0.00563 0.00737 181 3PX -0.00011 -0.00565 -0.00096 0.00146 -0.01781 182 3PY -0.00390 -0.00233 -0.00088 0.00020 0.00989 183 3PZ 0.00487 -0.00050 -0.00122 0.00050 -0.03368 184 4XX -0.00010 0.00025 0.00038 -0.00036 0.00242 185 4YY 0.00003 -0.00002 0.00014 -0.00032 0.00037 186 4ZZ 0.00005 -0.00007 0.00034 -0.00016 -0.00314 187 4XY 0.00015 0.00003 -0.00004 0.00003 -0.00089 188 4XZ -0.00001 0.00015 0.00003 -0.00005 -0.00067 189 4YZ -0.00004 -0.00035 -0.00007 -0.00007 -0.00048 21 22 23 24 25 21 2PY 0.41443 22 2PZ -0.00023 0.40212 23 3S -0.01318 0.04226 0.23666 24 3PX 0.01073 0.03526 0.00654 0.14682 25 3PY 0.13649 0.00084 -0.00804 0.02136 0.05807 26 3PZ 0.01217 0.12272 0.02201 0.04331 0.01312 27 4XX 0.00285 0.00347 -0.00857 0.00095 0.00047 28 4YY -0.01322 0.00402 -0.00280 0.00122 -0.00303 29 4ZZ 0.01342 -0.00166 0.00017 -0.00369 0.00273 30 4XY -0.00159 -0.00728 -0.00508 -0.00039 0.00047 31 4XZ -0.00739 -0.00687 -0.00603 -0.00244 -0.00263 32 4YZ 0.00072 0.01435 0.00534 -0.00323 -0.00013 33 4 H 1S 0.13130 0.20429 0.11162 -0.03752 0.03854 34 2S 0.11572 0.18744 0.05136 -0.03642 0.02569 35 5 C 1S 0.07761 -0.00241 -0.00528 -0.00336 0.01369 36 2S -0.16009 0.00888 0.03319 0.00532 -0.04243 37 2PX -0.00472 0.06115 0.06256 0.10963 -0.01072 38 2PY -0.31360 0.00714 0.12724 -0.00897 -0.09234 39 2PZ -0.00718 0.03632 -0.01565 0.03494 -0.00476 40 3S -0.12722 -0.01568 -0.00850 0.03448 -0.01714 41 3PX 0.00901 0.03494 0.03448 0.07523 -0.00229 42 3PY -0.09233 0.00474 0.01715 0.00230 -0.01732 43 3PZ -0.02059 0.04579 0.00084 0.01981 -0.01293 44 4XX 0.00696 0.00064 -0.00356 -0.00082 0.00164 45 4YY -0.00598 -0.00110 0.01149 -0.00057 -0.00273 46 4ZZ 0.01109 -0.00034 -0.00851 0.00037 0.00483 47 4XY 0.00062 -0.00048 -0.00173 0.00840 0.00185 48 4XZ -0.00204 0.00042 0.00212 0.00081 -0.00050 49 4YZ 0.00121 0.01310 0.00433 0.00212 -0.00016 50 6 H 1S 0.04307 -0.02280 -0.06018 -0.00165 0.01990 51 2S 0.08410 -0.04848 -0.06559 0.00207 0.03591 52 7 C 1S -0.01241 -0.00307 -0.00219 -0.00079 -0.00504 53 2S 0.03302 0.00919 -0.01801 -0.00485 0.01555 54 2PX 0.00143 -0.00883 0.00518 -0.02905 -0.01320 55 2PY 0.03368 0.00518 -0.08499 0.00004 0.04884 56 2PZ 0.03576 0.01474 0.04251 0.00316 -0.01167 57 3S 0.02490 0.04787 -0.00699 -0.00547 0.01195 58 3PX -0.01268 -0.01350 0.02003 -0.02960 -0.02143 59 3PY -0.00509 0.00176 -0.02323 -0.00540 0.00733 60 3PZ 0.02793 0.01868 0.02045 -0.01332 -0.00761 61 4XX 0.00146 0.00054 -0.00182 0.00031 0.00178 62 4YY -0.00989 -0.00142 0.00641 -0.00066 -0.00506 63 4ZZ 0.00349 0.00131 -0.00234 0.00169 0.00134 64 4XY 0.00132 0.00153 -0.00039 0.00147 0.00022 65 4XZ -0.00076 0.00333 0.00340 0.00530 -0.00078 66 4YZ -0.00717 -0.00061 0.00410 0.00031 -0.00249 67 8 H 1S -0.03521 -0.00164 0.05321 -0.00062 -0.03275 68 2S -0.06912 -0.01170 0.05940 -0.00550 -0.04660 69 9 C 1S 0.00177 -0.01006 0.00445 0.00641 0.00522 70 2S -0.00611 0.02653 -0.01031 -0.01376 -0.00969 71 2PX 0.00155 -0.04034 -0.01306 -0.02221 0.01513 72 2PY 0.00385 0.00503 0.01033 -0.00644 0.00586 73 2PZ -0.01220 0.03950 -0.02963 -0.01983 -0.03845 74 3S 0.00863 0.03254 0.01325 -0.04950 -0.02284 75 3PX -0.01112 -0.03982 -0.00856 -0.01467 0.00355 76 3PY 0.00438 0.01673 -0.00848 -0.01148 0.00722 77 3PZ -0.00145 0.02931 -0.00547 -0.00461 -0.01771 78 4XX -0.00081 -0.00240 -0.00076 -0.00586 -0.00178 79 4YY -0.00172 0.00373 -0.00258 0.00026 -0.00013 80 4ZZ 0.00409 -0.00456 0.00336 0.00567 0.00314 81 4XY 0.00158 -0.00273 -0.00144 -0.00151 0.00105 82 4XZ -0.00099 0.00335 -0.00060 0.00016 0.00100 83 4YZ -0.00070 0.00275 -0.00064 0.00078 -0.00167 84 10 C 1S -0.00369 -0.00385 0.01311 0.00380 -0.00348 85 2S 0.00692 0.00530 -0.02268 -0.00985 0.00517 86 2PX -0.01710 -0.00025 0.06530 0.02459 -0.01160 87 2PY -0.01171 0.02808 -0.01717 0.01253 -0.00780 88 2PZ 0.01848 -0.00079 -0.04684 -0.01384 0.02514 89 3S 0.02744 0.02149 -0.06191 -0.01099 0.02380 90 3PX -0.02113 0.00156 0.03593 0.00871 -0.01072 91 3PY -0.00754 0.02812 -0.01389 0.01969 0.00107 92 3PZ 0.01412 0.00024 -0.02412 -0.00260 0.01506 93 4XX 0.00096 0.00004 -0.00046 0.00163 0.00205 94 4YY -0.00189 0.00034 0.00085 -0.00143 -0.00180 95 4ZZ 0.00125 -0.00056 0.00166 -0.00045 -0.00059 96 4XY -0.00033 -0.00079 -0.00174 -0.00133 0.00012 97 4XZ -0.00126 0.00051 0.00292 0.00088 -0.00124 98 4YZ -0.00093 0.00099 -0.00025 -0.00013 -0.00139 99 11 H 1S 0.01507 -0.01740 0.02092 0.01981 0.02578 100 2S 0.02256 -0.02836 0.02508 0.04660 0.03337 101 12 H 1S 0.00025 -0.00058 0.02356 0.01369 0.00498 102 2S 0.00482 0.00549 0.02297 0.02956 0.00938 103 13 H 1S -0.00239 -0.00167 0.01612 -0.00419 -0.01297 104 2S -0.00404 0.00327 0.02477 0.00013 -0.01711 105 14 H 1S -0.00247 -0.01314 -0.01503 -0.03448 -0.00227 106 2S 0.00132 -0.01423 -0.01376 -0.02833 -0.00083 107 15 C 1S -0.00074 -0.00130 0.00095 -0.00300 -0.00022 108 2S 0.00231 0.00345 0.00127 0.01040 0.00173 109 2PX 0.00183 -0.00043 0.00188 0.00523 0.00230 110 2PY -0.00063 -0.00513 0.00091 -0.00694 -0.00236 111 2PZ -0.00065 -0.00103 -0.00741 0.00285 -0.00161 112 3S 0.00143 0.00527 0.00125 0.00936 0.00196 113 3PX -0.00075 -0.00664 0.00036 -0.01784 -0.00140 114 3PY -0.00148 -0.00358 0.00330 -0.00999 -0.00366 115 3PZ -0.00234 -0.00296 0.00191 -0.00055 -0.00216 116 4XX -0.00025 -0.00041 0.00161 -0.00123 -0.00034 117 4YY 0.00000 -0.00017 -0.00058 0.00008 0.00009 118 4ZZ -0.00004 -0.00036 -0.00114 0.00004 0.00003 119 4XY 0.00009 0.00047 0.00034 0.00088 -0.00002 120 4XZ -0.00027 -0.00030 0.00144 -0.00114 -0.00035 121 4YZ -0.00005 0.00072 0.00193 0.00131 -0.00034 122 16 C 1S -0.00215 -0.00592 0.00055 -0.00684 0.00000 123 2S 0.00412 0.01178 0.00014 0.01758 0.00211 124 2PX 0.01587 0.04182 -0.01600 0.06942 0.02338 125 2PY -0.00476 -0.00047 -0.01389 -0.01267 -0.00347 126 2PZ 0.01329 0.03685 -0.01085 0.06699 0.02406 127 3S 0.00650 0.04042 -0.01584 0.02580 0.00756 128 3PX 0.02020 0.03054 -0.01134 0.06201 0.02275 129 3PY -0.00775 -0.00101 -0.00544 -0.02752 -0.00860 130 3PZ 0.00501 0.03447 -0.00497 0.04224 0.01209 131 4XX 0.00025 0.00034 -0.00046 0.00154 0.00065 132 4YY -0.00051 0.00067 0.00001 0.00039 -0.00041 133 4ZZ -0.00056 -0.00212 0.00080 -0.00298 -0.00042 134 4XY 0.00022 0.00096 0.00111 0.00146 -0.00024 135 4XZ 0.00004 -0.00078 -0.00195 -0.00054 0.00065 136 4YZ 0.00000 0.00077 0.00064 0.00051 -0.00063 137 17 C 1S -0.00076 -0.00342 0.00181 -0.00603 -0.00355 138 2S 0.00061 0.01439 -0.00137 0.01485 0.00375 139 2PX 0.00451 0.02131 0.02214 0.02983 -0.00267 140 2PY 0.00325 0.00218 0.01125 0.01356 0.00680 141 2PZ 0.00046 0.01566 0.00469 0.01379 -0.00870 142 3S 0.00931 -0.00711 0.00522 0.02071 0.00413 143 3PX 0.00477 0.03439 0.01597 0.02879 -0.00352 144 3PY -0.00273 0.01736 -0.00057 0.00180 -0.00221 145 3PZ 0.00211 -0.00169 0.00405 0.01373 -0.00166 146 4XX -0.00040 -0.00053 -0.00201 -0.00155 -0.00031 147 4YY -0.00028 0.00138 -0.00025 0.00116 0.00011 148 4ZZ -0.00018 -0.00156 0.00264 -0.00164 -0.00033 149 4XY -0.00109 -0.00182 0.00148 -0.00406 -0.00142 150 4XZ -0.00051 -0.00303 -0.00013 -0.00435 -0.00108 151 4YZ -0.00085 -0.00227 -0.00005 -0.00456 -0.00177 152 18 H 1S 0.00073 0.00111 -0.00791 0.00600 0.00032 153 2S 0.00266 -0.00046 -0.01359 -0.00452 0.00105 154 19 H 1S -0.00167 -0.00642 0.00977 -0.01277 -0.00786 155 2S -0.01070 -0.01042 0.01501 -0.03174 -0.01640 156 20 H 1S 0.00384 0.00499 0.00797 0.01781 0.01075 157 2S 0.00295 -0.00292 0.00759 0.02038 0.01380 158 21 H 1S -0.00129 -0.00121 0.00699 -0.00700 -0.00194 159 2S -0.00476 -0.01122 0.01048 -0.02740 -0.00601 160 22 O 1S 0.00032 -0.00258 0.00144 -0.00170 0.00117 161 2S -0.00049 0.00319 -0.00728 0.00502 -0.00105 162 2PX -0.00146 0.00916 0.02297 0.00607 -0.00432 163 2PY -0.00365 -0.00456 -0.00491 -0.01114 -0.00433 164 2PZ -0.00533 -0.00171 0.05108 -0.00745 -0.01536 165 3S -0.00003 0.02601 -0.00296 0.01934 -0.00177 166 3PX -0.00192 0.00781 0.01868 -0.00007 -0.00418 167 3PY -0.00301 -0.01029 -0.00435 -0.01578 -0.00375 168 3PZ -0.00427 -0.00549 0.03328 -0.00943 -0.01008 169 4XX -0.00008 -0.00040 0.00091 -0.00020 -0.00041 170 4YY 0.00015 -0.00016 0.00035 0.00150 0.00035 171 4ZZ 0.00018 -0.00168 -0.00145 -0.00106 0.00060 172 4XY 0.00025 -0.00059 -0.00080 0.00012 0.00034 173 4XZ -0.00003 -0.00094 0.00037 -0.00183 -0.00029 174 4YZ 0.00015 -0.00007 -0.00217 -0.00051 0.00048 175 23 O 1S -0.00007 0.00055 -0.00149 0.00036 -0.00011 176 2S -0.00067 -0.00035 0.00641 -0.00155 -0.00105 177 2PX -0.00058 -0.01189 0.00856 -0.02169 -0.00218 178 2PY 0.00222 -0.00109 0.00835 0.00125 0.00103 179 2PZ -0.00332 -0.01574 -0.01132 -0.03542 0.00041 180 3S 0.00387 -0.00662 0.00587 0.00152 0.00014 181 3PX -0.00060 -0.01388 0.00560 -0.02050 -0.00227 182 3PY 0.00307 0.00115 0.00722 0.00685 0.00143 183 3PZ -0.00486 -0.01600 -0.00619 -0.03489 -0.00288 184 4XX 0.00028 0.00144 -0.00044 0.00213 0.00082 185 4YY -0.00024 0.00065 0.00061 0.00047 -0.00010 186 4ZZ -0.00064 -0.00098 -0.00002 -0.00210 -0.00084 187 4XY -0.00007 -0.00058 0.00006 -0.00107 -0.00008 188 4XZ -0.00016 -0.00021 -0.00034 -0.00041 0.00016 189 4YZ -0.00010 -0.00010 -0.00041 -0.00051 0.00017 26 27 28 29 30 26 3PZ 0.05819 27 4XX 0.00024 0.00073 28 4YY 0.00086 0.00012 0.00115 29 4ZZ -0.00117 0.00023 -0.00055 0.00110 30 4XY -0.00152 0.00013 0.00010 -0.00021 0.00077 31 4XZ -0.00329 0.00011 0.00029 -0.00017 0.00002 32 4YZ 0.00261 0.00002 -0.00007 0.00015 -0.00032 33 4 H 1S 0.06088 -0.00203 -0.00398 0.00568 -0.00595 34 2S 0.04162 0.00088 -0.00348 0.00601 -0.00552 35 5 C 1S 0.00238 0.00227 -0.00698 0.00297 -0.00004 36 2S -0.01064 -0.00499 0.01226 -0.00672 0.00009 37 2PX 0.02030 -0.00125 -0.00003 -0.00035 -0.01330 38 2PY 0.02057 -0.00696 0.00598 -0.01109 0.00061 39 2PZ 0.04579 0.00063 -0.00109 -0.00035 0.00048 40 3S 0.00083 -0.00356 0.01149 -0.00851 0.00172 41 3PX 0.01981 -0.00081 -0.00057 0.00037 -0.00840 42 3PY 0.01293 -0.00164 0.00273 -0.00482 0.00184 43 3PZ 0.01830 0.00021 0.00085 0.00040 -0.00254 44 4XX 0.00020 0.00030 -0.00045 0.00033 -0.00007 45 4YY 0.00085 -0.00045 -0.00015 -0.00011 -0.00013 46 4ZZ 0.00041 0.00033 -0.00011 0.00033 0.00030 47 4XY 0.00254 0.00007 0.00013 -0.00030 0.00034 48 4XZ 0.00078 0.00002 -0.00013 -0.00007 0.00017 49 4YZ 0.00298 0.00010 0.00006 -0.00003 -0.00044 50 6 H 1S 0.00236 0.00081 0.00187 0.00086 0.00413 51 2S 0.00209 0.00146 -0.00152 0.00200 0.00450 52 7 C 1S 0.00764 -0.00014 -0.00100 -0.00001 0.00018 53 2S -0.00395 0.00036 0.00207 -0.00008 -0.00030 54 2PX -0.01655 -0.00090 -0.00238 0.00204 -0.00905 55 2PY -0.00307 0.00028 0.00428 -0.00059 0.00091 56 2PZ -0.04323 -0.00088 0.00262 0.00258 -0.00719 57 3S 0.00647 0.00071 0.00177 0.00061 -0.00034 58 3PX -0.02114 -0.00118 -0.00133 0.00192 -0.00702 59 3PY -0.00345 -0.00002 0.00120 0.00061 0.00063 60 3PZ -0.02031 -0.00014 -0.00025 0.00243 -0.00475 61 4XX 0.00101 0.00010 -0.00014 0.00001 0.00025 62 4YY -0.00003 -0.00018 -0.00003 -0.00025 0.00002 63 4ZZ -0.00003 0.00002 0.00017 0.00009 -0.00023 64 4XY 0.00093 0.00005 -0.00007 -0.00001 -0.00017 65 4XZ 0.00191 -0.00005 -0.00008 0.00001 -0.00047 66 4YZ -0.00173 -0.00020 0.00038 -0.00028 -0.00009 67 8 H 1S 0.00182 -0.00046 -0.00128 -0.00063 -0.00001 68 2S -0.00343 -0.00112 -0.00111 -0.00081 -0.00060 69 9 C 1S -0.00358 -0.00080 0.00084 -0.00123 -0.00009 70 2S 0.00673 0.00130 -0.00166 0.00202 0.00010 71 2PX 0.00045 -0.00055 0.00297 -0.00498 -0.00083 72 2PY -0.00698 0.00089 -0.00122 0.00142 0.00141 73 2PZ 0.01133 0.00258 -0.00318 0.00489 0.00066 74 3S -0.00729 0.00150 -0.00463 0.00425 -0.00151 75 3PX -0.00516 -0.00067 0.00173 -0.00267 0.00010 76 3PY -0.00017 0.00085 0.00016 0.00012 0.00119 77 3PZ 0.00544 0.00143 -0.00177 0.00200 -0.00006 78 4XX -0.00163 -0.00001 -0.00013 0.00034 -0.00024 79 4YY 0.00133 0.00005 0.00035 -0.00027 0.00006 80 4ZZ -0.00042 -0.00011 -0.00012 -0.00016 0.00026 81 4XY 0.00007 -0.00001 -0.00008 -0.00007 -0.00006 82 4XZ 0.00128 0.00005 0.00025 -0.00033 -0.00008 83 4YZ 0.00106 0.00009 0.00006 0.00005 0.00005 84 10 C 1S -0.00236 -0.00035 -0.00016 0.00006 -0.00019 85 2S 0.00299 0.00054 0.00029 -0.00012 0.00042 86 2PX -0.01822 -0.00036 0.00029 -0.00036 0.00099 87 2PY 0.01600 -0.00008 0.00184 -0.00130 -0.00100 88 2PZ 0.00414 0.00076 -0.00088 0.00025 0.00074 89 3S 0.01168 0.00171 0.00200 -0.00190 0.00316 90 3PX -0.01062 -0.00035 0.00052 -0.00053 0.00054 91 3PY 0.01567 0.00007 0.00223 -0.00173 -0.00070 92 3PZ 0.00320 0.00046 -0.00037 -0.00022 0.00025 93 4XX 0.00065 0.00006 0.00001 -0.00005 0.00043 94 4YY 0.00018 0.00000 -0.00009 0.00003 -0.00006 95 4ZZ -0.00151 -0.00007 0.00003 0.00008 -0.00040 96 4XY 0.00093 -0.00001 0.00007 -0.00016 -0.00004 97 4XZ -0.00014 -0.00001 -0.00004 0.00002 0.00000 98 4YZ 0.00026 0.00005 -0.00002 0.00011 0.00006 99 11 H 1S -0.00544 -0.00086 0.00025 -0.00164 0.00075 100 2S -0.00233 -0.00103 0.00042 -0.00286 0.00152 101 12 H 1S -0.00836 0.00027 -0.00023 0.00005 0.00205 102 2S 0.00074 0.00023 -0.00044 0.00039 0.00214 103 13 H 1S -0.00567 -0.00017 0.00009 0.00061 -0.00118 104 2S -0.00733 -0.00038 -0.00011 0.00099 -0.00307 105 14 H 1S -0.00079 0.00050 0.00001 -0.00025 -0.00095 106 2S -0.00004 0.00001 0.00008 0.00050 -0.00209 107 15 C 1S -0.00183 -0.00009 0.00002 -0.00012 0.00007 108 2S 0.00465 0.00005 -0.00008 0.00036 -0.00038 109 2PX 0.00312 0.00001 0.00020 0.00074 -0.00013 110 2PY -0.00256 -0.00017 0.00003 0.00073 -0.00085 111 2PZ 0.00213 0.00037 0.00024 -0.00003 -0.00004 112 3S 0.00541 0.00004 -0.00007 0.00060 -0.00040 113 3PX -0.00728 0.00007 -0.00005 0.00013 0.00075 114 3PY -0.00533 -0.00030 -0.00019 0.00077 -0.00114 115 3PZ -0.00404 0.00023 -0.00008 -0.00071 0.00007 116 4XX -0.00156 0.00007 -0.00006 -0.00019 0.00006 117 4YY 0.00036 -0.00007 0.00001 0.00006 -0.00001 118 4ZZ 0.00054 0.00000 0.00006 0.00007 0.00001 119 4XY 0.00038 0.00005 0.00001 -0.00007 0.00009 120 4XZ -0.00147 0.00000 -0.00009 -0.00016 0.00003 121 4YZ -0.00071 0.00005 -0.00002 -0.00013 0.00014 122 16 C 1S -0.00510 -0.00014 -0.00010 0.00004 0.00000 123 2S 0.00932 0.00020 0.00011 -0.00016 -0.00028 124 2PX 0.04611 0.00029 -0.00035 0.00074 -0.00042 125 2PY -0.00076 0.00023 0.00051 -0.00118 0.00071 126 2PZ 0.03744 0.00057 -0.00016 0.00058 0.00046 127 3S 0.02020 0.00058 0.00130 -0.00033 -0.00078 128 3PX 0.03713 0.00019 -0.00030 0.00036 -0.00031 129 3PY -0.01206 -0.00002 0.00056 -0.00039 -0.00069 130 3PZ 0.02569 0.00055 0.00012 0.00040 -0.00021 131 4XX 0.00092 0.00000 0.00004 0.00008 0.00016 132 4YY 0.00063 0.00001 0.00000 0.00000 -0.00008 133 4ZZ -0.00198 -0.00004 -0.00003 -0.00006 0.00002 134 4XY 0.00013 -0.00005 -0.00008 0.00023 -0.00031 135 4XZ 0.00062 0.00002 0.00006 -0.00007 0.00031 136 4YZ 0.00050 -0.00004 -0.00008 0.00020 -0.00030 137 17 C 1S -0.00327 -0.00073 -0.00019 -0.00079 0.00064 138 2S 0.01038 0.00068 -0.00014 0.00054 -0.00110 139 2PX 0.00666 -0.00075 -0.00203 0.00379 -0.00483 140 2PY 0.00129 0.00005 -0.00055 0.00138 -0.00092 141 2PZ 0.01236 -0.00027 -0.00171 0.00331 -0.00453 142 3S 0.01027 0.00014 -0.00167 0.00223 -0.00139 143 3PX 0.01177 0.00002 -0.00135 0.00275 -0.00429 144 3PY 0.00331 0.00001 0.00028 0.00112 -0.00220 145 3PZ 0.00582 -0.00049 -0.00116 0.00202 -0.00254 146 4XX 0.00088 -0.00008 0.00002 0.00034 -0.00016 147 4YY 0.00057 0.00000 0.00008 -0.00010 0.00001 148 4ZZ -0.00229 0.00003 -0.00005 -0.00020 0.00016 149 4XY -0.00286 -0.00001 0.00003 -0.00001 -0.00002 150 4XZ -0.00204 -0.00014 -0.00004 0.00024 -0.00009 151 4YZ -0.00225 -0.00004 -0.00001 -0.00005 -0.00005 152 18 H 1S 0.00598 0.00017 0.00029 0.00050 -0.00017 153 2S 0.00646 0.00001 0.00042 0.00117 0.00023 154 19 H 1S -0.00834 -0.00030 -0.00033 0.00053 -0.00141 155 2S -0.01833 -0.00041 -0.00052 0.00087 -0.00233 156 20 H 1S 0.00166 0.00048 0.00024 -0.00076 0.00114 157 2S 0.00012 0.00043 0.00047 -0.00211 0.00285 158 21 H 1S -0.00765 0.00009 -0.00041 -0.00097 0.00025 159 2S -0.02105 0.00027 -0.00060 -0.00197 0.00113 160 22 O 1S -0.00120 0.00003 0.00028 0.00067 -0.00020 161 2S 0.00429 0.00029 -0.00039 -0.00127 0.00052 162 2PX -0.01174 0.00189 -0.00082 -0.00346 0.00192 163 2PY -0.00845 -0.00082 -0.00040 -0.00045 -0.00018 164 2PZ -0.03942 0.00109 -0.00148 -0.00451 0.00238 165 3S 0.00850 0.00056 -0.00028 -0.00241 0.00047 166 3PX -0.01154 0.00131 -0.00044 -0.00271 0.00152 167 3PY -0.00897 -0.00067 -0.00032 -0.00014 0.00013 168 3PZ -0.02903 0.00086 -0.00085 -0.00364 0.00237 169 4XX -0.00044 -0.00003 -0.00010 0.00012 -0.00017 170 4YY 0.00067 0.00004 0.00003 0.00001 0.00003 171 4ZZ 0.00020 -0.00004 0.00006 0.00005 0.00013 172 4XY 0.00044 -0.00009 0.00003 0.00014 -0.00008 173 4XZ -0.00077 -0.00007 -0.00002 0.00007 -0.00003 174 4YZ 0.00129 -0.00002 0.00009 0.00013 -0.00005 175 23 O 1S 0.00205 0.00009 0.00005 -0.00009 0.00039 176 2S -0.00568 -0.00030 -0.00012 0.00025 -0.00091 177 2PX -0.01804 0.00010 -0.00069 -0.00046 -0.00128 178 2PY -0.00503 -0.00007 -0.00036 0.00042 -0.00035 179 2PZ -0.01216 -0.00015 -0.00070 -0.00152 -0.00076 180 3S -0.00464 -0.00071 -0.00058 0.00027 -0.00184 181 3PX -0.01530 0.00000 -0.00055 -0.00055 -0.00063 182 3PY -0.00111 -0.00011 -0.00039 0.00036 -0.00066 183 3PZ -0.01450 -0.00016 -0.00043 -0.00104 -0.00052 184 4XX 0.00124 0.00003 0.00000 -0.00003 0.00005 185 4YY 0.00001 0.00001 0.00000 0.00003 -0.00008 186 4ZZ -0.00107 -0.00001 0.00005 0.00005 0.00003 187 4XY -0.00071 0.00001 -0.00002 -0.00004 -0.00002 188 4XZ -0.00001 0.00000 0.00001 -0.00003 0.00012 189 4YZ 0.00003 -0.00001 -0.00004 -0.00001 -0.00008 31 32 33 34 35 31 4XZ 0.00070 32 4YZ -0.00039 0.00134 33 4 H 1S -0.00815 0.01197 0.21724 34 2S -0.00608 0.01152 0.17508 0.16428 35 5 C 1S -0.00043 0.00025 0.01228 0.01412 2.05282 36 2S 0.00120 0.00026 -0.02561 -0.02480 -0.06255 37 2PX 0.00055 0.00001 0.00303 0.01688 -0.00140 38 2PY 0.00204 0.00122 -0.04306 -0.08409 0.00096 39 2PZ 0.00043 -0.01310 -0.02281 -0.04849 -0.00131 40 3S 0.00212 -0.00433 -0.06018 -0.06560 -0.15830 41 3PX 0.00081 -0.00212 -0.00165 0.00207 0.00113 42 3PY 0.00050 -0.00016 -0.01990 -0.03591 0.00251 43 3PZ 0.00078 -0.00298 0.00236 0.00209 -0.00982 44 4XX 0.00002 -0.00010 0.00081 0.00147 -0.01240 45 4YY -0.00013 -0.00007 0.00186 -0.00152 -0.01693 46 4ZZ -0.00007 0.00003 0.00087 0.00200 -0.01781 47 4XY -0.00017 -0.00044 -0.00413 -0.00450 -0.00134 48 4XZ 0.00000 0.00026 0.00003 -0.00047 0.00350 49 4YZ -0.00026 0.00091 0.00776 0.00806 0.00175 50 6 H 1S 0.00003 -0.00776 -0.02200 -0.02493 -0.06047 51 2S -0.00047 -0.00806 -0.02493 -0.03127 -0.01307 52 7 C 1S 0.00027 -0.00211 -0.00745 -0.01207 0.01820 53 2S -0.00062 0.00444 0.01733 0.02472 -0.03388 54 2PX 0.00203 -0.00466 0.00072 0.00396 0.01248 55 2PY -0.00086 0.00633 0.01536 0.03065 -0.03913 56 2PZ -0.00005 0.00605 0.03355 0.06995 -0.06920 57 3S -0.00094 0.00699 0.03976 0.04600 -0.01204 58 3PX 0.00233 -0.00236 0.00069 0.00681 -0.00123 59 3PY -0.00008 0.00322 0.00619 0.01434 -0.01122 60 3PZ -0.00025 0.00245 0.02891 0.04556 -0.01450 61 4XX -0.00002 -0.00016 -0.00008 -0.00094 0.00275 62 4YY 0.00012 -0.00015 -0.00252 -0.00366 0.00162 63 4ZZ 0.00001 -0.00012 0.00052 0.00154 -0.00434 64 4XY -0.00005 -0.00015 0.00010 0.00001 0.00115 65 4XZ 0.00007 -0.00009 0.00007 0.00002 0.00133 66 4YZ 0.00005 0.00029 -0.00104 -0.00036 -0.00435 67 8 H 1S 0.00045 -0.00187 -0.00954 -0.01804 0.01202 68 2S 0.00118 -0.00241 -0.02017 -0.02680 0.01331 69 9 C 1S 0.00097 -0.00088 -0.00724 -0.00969 -0.00268 70 2S -0.00212 0.00188 0.01592 0.02215 0.00477 71 2PX 0.00441 -0.00293 -0.02367 -0.04597 -0.00575 72 2PY -0.00173 0.00217 0.01141 0.01667 -0.00392 73 2PZ -0.00494 0.00269 0.02600 0.05317 0.00545 74 3S -0.00276 0.00347 0.04112 0.05161 0.01276 75 3PX 0.00257 -0.00249 -0.02444 -0.03546 -0.00401 76 3PY -0.00113 0.00223 0.01410 0.01672 -0.00322 77 3PZ -0.00265 0.00177 0.01727 0.03123 0.00300 78 4XX 0.00028 0.00002 0.00073 0.00122 -0.00003 79 4YY 0.00006 -0.00004 0.00006 -0.00009 -0.00013 80 4ZZ -0.00023 -0.00020 -0.00217 -0.00316 -0.00007 81 4XY 0.00010 -0.00004 -0.00056 -0.00134 0.00012 82 4XZ 0.00020 0.00006 0.00043 -0.00063 -0.00034 83 4YZ -0.00018 0.00002 0.00069 0.00166 -0.00016 84 10 C 1S 0.00011 0.00014 -0.00076 -0.00031 -0.00306 85 2S -0.00015 -0.00067 0.00121 0.00002 0.00645 86 2PX -0.00019 0.00117 -0.00236 0.00181 -0.00664 87 2PY 0.00036 0.00007 0.00106 0.00123 -0.00145 88 2PZ -0.00048 -0.00095 0.00145 -0.00429 0.01299 89 3S -0.00126 -0.00103 0.00394 0.00087 0.00807 90 3PX -0.00016 0.00135 -0.00101 0.00221 -0.00507 91 3PY 0.00043 0.00022 0.00013 -0.00083 -0.00350 92 3PZ -0.00036 -0.00098 -0.00072 -0.00433 0.00772 93 4XX -0.00007 0.00011 -0.00012 -0.00076 0.00040 94 4YY 0.00001 -0.00010 -0.00007 -0.00031 0.00066 95 4ZZ 0.00004 0.00011 0.00081 0.00188 -0.00193 96 4XY 0.00014 -0.00020 -0.00086 -0.00188 0.00036 97 4XZ 0.00002 -0.00009 -0.00019 -0.00024 0.00028 98 4YZ -0.00013 0.00019 0.00072 0.00174 -0.00043 99 11 H 1S 0.00061 -0.00052 -0.00920 -0.02129 -0.00055 100 2S 0.00015 -0.00176 -0.02202 -0.03594 -0.00112 101 12 H 1S -0.00071 0.00073 -0.00040 0.00019 0.00146 102 2S -0.00074 0.00096 0.00029 -0.00060 0.00149 103 13 H 1S 0.00007 0.00062 0.00337 0.00973 -0.00765 104 2S 0.00015 0.00105 0.00687 0.01666 -0.01116 105 14 H 1S 0.00152 -0.00018 0.00019 -0.00468 -0.00129 106 2S 0.00261 -0.00057 0.00013 -0.00455 -0.00202 107 15 C 1S -0.00017 0.00003 -0.00011 0.00008 -0.00021 108 2S 0.00037 -0.00012 -0.00046 -0.00106 0.00045 109 2PX 0.00031 0.00002 0.00046 -0.00132 0.00019 110 2PY 0.00048 -0.00029 0.00125 0.00019 -0.00002 111 2PZ -0.00002 -0.00005 -0.00163 0.00139 0.00044 112 3S 0.00059 -0.00008 0.00060 -0.00064 0.00163 113 3PX -0.00012 0.00037 0.00268 0.00264 0.00074 114 3PY 0.00051 -0.00010 0.00270 0.00379 0.00013 115 3PZ -0.00021 -0.00012 -0.00340 -0.00047 0.00020 116 4XX -0.00005 -0.00002 -0.00036 -0.00001 -0.00009 117 4YY 0.00003 0.00001 0.00005 -0.00008 0.00010 118 4ZZ 0.00000 0.00002 0.00009 -0.00007 -0.00004 119 4XY -0.00002 0.00002 -0.00016 -0.00016 0.00002 120 4XZ -0.00003 -0.00001 -0.00029 0.00016 -0.00017 121 4YZ -0.00003 0.00003 -0.00048 0.00036 0.00001 122 16 C 1S -0.00007 -0.00005 0.00002 -0.00006 -0.00147 123 2S 0.00010 -0.00032 -0.00081 -0.00124 0.00106 124 2PX 0.00113 0.00001 0.00140 -0.00783 0.00434 125 2PY -0.00026 0.00007 -0.00105 -0.00046 -0.00049 126 2PZ 0.00087 0.00003 -0.00024 -0.00695 0.00469 127 3S 0.00070 0.00103 0.00819 0.01021 0.00628 128 3PX 0.00039 -0.00091 -0.00087 -0.00999 0.00386 129 3PY 0.00028 0.00071 0.00425 0.00992 -0.00121 130 3PZ 0.00058 0.00087 0.00481 0.00221 0.00700 131 4XX -0.00003 0.00005 0.00001 -0.00018 -0.00017 132 4YY 0.00003 -0.00004 0.00001 -0.00014 -0.00029 133 4ZZ -0.00005 0.00001 -0.00010 0.00003 -0.00095 134 4XY 0.00019 -0.00002 0.00040 0.00092 0.00007 135 4XZ -0.00005 0.00011 -0.00019 -0.00060 -0.00034 136 4YZ 0.00021 -0.00004 0.00037 0.00057 -0.00007 137 17 C 1S -0.00042 0.00008 -0.00021 -0.00032 -0.00081 138 2S 0.00088 -0.00014 0.00179 0.00115 0.00108 139 2PX 0.00371 -0.00084 0.00448 0.01194 0.00283 140 2PY 0.00057 -0.00005 0.00132 0.00115 -0.00030 141 2PZ 0.00410 -0.00075 0.00415 0.00745 0.00256 142 3S 0.00138 -0.00157 -0.00487 -0.00909 0.00322 143 3PX 0.00247 0.00007 0.01026 0.01681 0.00175 144 3PY 0.00125 0.00037 0.00725 0.01081 -0.00071 145 3PZ 0.00261 -0.00142 -0.00468 -0.00449 0.00133 146 4XX 0.00009 0.00004 0.00094 0.00039 -0.00011 147 4YY -0.00003 -0.00002 -0.00008 -0.00004 -0.00013 148 4ZZ -0.00007 0.00003 -0.00042 0.00006 -0.00033 149 4XY 0.00001 -0.00002 0.00001 0.00063 -0.00019 150 4XZ 0.00012 0.00001 0.00034 0.00061 -0.00001 151 4YZ 0.00003 -0.00003 -0.00014 0.00044 -0.00005 152 18 H 1S 0.00018 0.00001 0.00014 0.00039 0.00050 153 2S 0.00014 0.00039 0.00522 0.00335 0.00031 154 19 H 1S 0.00031 -0.00024 0.00125 0.00342 -0.00109 155 2S 0.00077 0.00015 0.00406 0.00957 -0.00149 156 20 H 1S -0.00097 0.00011 -0.00203 -0.00328 -0.00026 157 2S -0.00166 -0.00013 -0.00887 -0.01223 -0.00046 158 21 H 1S -0.00031 -0.00007 -0.00125 0.00030 -0.00043 159 2S -0.00088 0.00011 -0.00258 0.00183 -0.00064 160 22 O 1S 0.00018 -0.00005 0.00130 -0.00057 0.00017 161 2S -0.00032 -0.00006 -0.00406 -0.00093 0.00030 162 2PX -0.00084 0.00022 -0.00787 0.00139 -0.00062 163 2PY -0.00034 -0.00009 -0.00129 0.00569 -0.00034 164 2PZ -0.00090 -0.00001 -0.01335 0.00828 -0.00117 165 3S -0.00121 0.00080 0.00047 0.00859 -0.00277 166 3PX -0.00093 0.00048 -0.00364 0.00378 -0.00096 167 3PY -0.00014 -0.00010 -0.00134 0.00262 0.00088 168 3PZ -0.00098 0.00000 -0.01085 0.00334 -0.00122 169 4XX 0.00017 -0.00007 -0.00012 0.00019 0.00038 170 4YY 0.00002 -0.00007 -0.00052 -0.00103 0.00014 171 4ZZ -0.00009 0.00001 0.00005 -0.00066 0.00034 172 4XY 0.00003 -0.00004 0.00015 -0.00023 0.00004 173 4XZ 0.00004 0.00001 0.00039 0.00027 0.00003 174 4YZ -0.00001 0.00001 0.00060 -0.00033 0.00007 175 23 O 1S 0.00001 0.00016 -0.00024 -0.00051 -0.00016 176 2S 0.00006 -0.00021 0.00104 0.00232 0.00099 177 2PX -0.00034 -0.00087 -0.00037 0.00181 0.00076 178 2PY 0.00013 -0.00017 -0.00029 0.00247 0.00049 179 2PZ -0.00058 -0.00064 -0.00078 -0.00435 -0.00063 180 3S 0.00001 -0.00139 -0.00178 -0.00258 -0.00251 181 3PX -0.00044 -0.00081 -0.00173 -0.00069 -0.00043 182 3PY 0.00009 -0.00040 -0.00055 0.00096 -0.00028 183 3PZ -0.00047 -0.00035 -0.00012 -0.00156 -0.00023 184 4XX 0.00001 0.00004 0.00000 -0.00020 0.00010 185 4YY 0.00003 0.00002 0.00012 0.00029 -0.00004 186 4ZZ 0.00001 0.00007 0.00016 0.00056 -0.00011 187 4XY -0.00001 -0.00004 -0.00010 -0.00003 0.00000 188 4XZ 0.00000 0.00004 -0.00005 -0.00015 -0.00013 189 4YZ 0.00002 -0.00002 0.00007 -0.00010 0.00002 36 37 38 39 40 36 2S 0.32756 37 2PX 0.00251 0.35514 38 2PY 0.00036 -0.00139 0.41443 39 2PZ -0.00543 -0.03125 0.00023 0.40212 40 3S 0.24227 0.00291 0.01317 0.04226 0.23664 41 3PX -0.00315 0.21932 -0.01072 0.03526 0.00653 42 3PY -0.01345 -0.02696 0.13648 -0.00083 0.00804 43 3PZ 0.03047 0.04208 -0.01216 0.12272 0.02202 44 4XX -0.01304 0.00071 -0.00285 0.00347 -0.00858 45 4YY -0.00310 0.00128 0.01322 0.00403 -0.00280 46 4ZZ -0.00166 -0.00663 -0.01343 -0.00166 0.00017 47 4XY 0.00254 -0.00125 -0.00159 0.00728 0.00508 48 4XZ -0.00743 -0.00287 0.00739 -0.00687 -0.00603 49 4YZ -0.00281 0.00873 0.00073 -0.01435 -0.00535 50 6 H 1S 0.11438 -0.10768 -0.13135 0.20427 0.11162 51 2S 0.02613 -0.10362 -0.11577 0.18743 0.05136 52 7 C 1S -0.03656 -0.01017 0.03659 0.07344 0.00947 53 2S 0.06338 0.01983 -0.07635 -0.14774 0.01599 54 2PX -0.02890 0.18251 0.00837 0.12424 -0.01395 55 2PY 0.07808 -0.00826 -0.05064 -0.15361 0.09102 56 2PZ 0.14402 0.15744 -0.15687 -0.18247 0.06288 57 3S 0.03990 0.00233 -0.05278 -0.16229 -0.02057 58 3PX 0.00104 0.13405 -0.00030 0.05751 -0.00534 59 3PY 0.02913 -0.01794 -0.00609 -0.06277 0.01666 60 3PZ 0.03845 0.08769 -0.07189 -0.04942 0.00407 61 4XX -0.00570 -0.00647 0.00276 0.00709 -0.00163 62 4YY -0.00337 -0.00018 0.01232 0.00174 -0.00546 63 4ZZ 0.00759 0.00511 -0.00900 0.00395 0.00806 64 4XY -0.00233 0.00459 -0.00024 0.00387 -0.00182 65 4XZ -0.00236 0.01199 0.00174 0.00221 -0.00125 66 4YZ 0.00871 0.00393 0.00305 -0.00980 0.00542 67 8 H 1S -0.02505 0.00095 0.03529 0.02659 -0.05395 68 2S -0.02557 0.00975 0.07177 0.04540 -0.05132 69 9 C 1S 0.00519 0.00449 0.00369 -0.00385 0.01311 70 2S -0.00902 -0.01318 -0.00692 0.00530 -0.02268 71 2PX 0.00901 0.01475 0.01711 -0.00024 0.06531 72 2PY 0.00924 -0.01090 -0.01170 -0.02809 0.01719 73 2PZ -0.01011 -0.01766 -0.01848 -0.00080 -0.04682 74 3S -0.02471 -0.01193 -0.02743 0.02149 -0.06190 75 3PX 0.00652 0.00231 0.02113 0.00156 0.03593 76 3PY 0.00783 -0.02236 -0.00754 -0.02813 0.01390 77 3PZ -0.00542 0.00005 -0.01411 0.00023 -0.02411 78 4XX 0.00016 0.00104 -0.00096 0.00004 -0.00046 79 4YY 0.00028 -0.00171 0.00189 0.00034 0.00085 80 4ZZ -0.00015 0.00005 -0.00125 -0.00056 0.00166 81 4XY -0.00054 0.00063 -0.00033 0.00079 0.00174 82 4XZ 0.00061 0.00073 0.00126 0.00052 0.00292 83 4YZ 0.00069 0.00022 -0.00093 -0.00099 0.00025 84 10 C 1S 0.00583 0.00800 -0.00176 -0.01006 0.00444 85 2S -0.01548 -0.01868 0.00610 0.02653 -0.01030 86 2PX 0.01796 -0.01459 -0.00154 -0.04034 -0.01306 87 2PY 0.00334 0.00706 0.00385 -0.00505 -0.01033 88 2PZ -0.03365 -0.02311 0.01219 0.03951 -0.02962 89 3S -0.01543 -0.07165 -0.00867 0.03255 0.01324 90 3PX 0.01254 -0.00725 0.01113 -0.03981 -0.00855 91 3PY 0.00783 0.01742 0.00438 -0.01674 0.00847 92 3PZ -0.01717 -0.00500 0.00144 0.02931 -0.00547 93 4XX -0.00111 -0.00870 0.00081 -0.00240 -0.00076 94 4YY -0.00161 -0.00031 0.00172 0.00373 -0.00258 95 4ZZ 0.00383 0.00968 -0.00408 -0.00456 0.00336 96 4XY -0.00095 0.00075 0.00158 0.00273 0.00144 97 4XZ -0.00057 -0.00042 0.00098 0.00335 -0.00060 98 4YZ 0.00131 -0.00133 -0.00070 -0.00275 0.00064 99 11 H 1S 0.00024 -0.00219 0.00239 -0.00167 0.01613 100 2S 0.00004 0.00426 0.00404 0.00328 0.02477 101 12 H 1S -0.00210 -0.03905 0.00246 -0.01315 -0.01502 102 2S -0.00232 -0.03687 -0.00134 -0.01425 -0.01376 103 13 H 1S 0.01861 0.02816 -0.01506 -0.01740 0.02091 104 2S 0.02682 0.07207 -0.02253 -0.02835 0.02507 105 14 H 1S 0.00194 0.00671 -0.00025 -0.00058 0.02356 106 2S 0.00358 0.02593 -0.00482 0.00549 0.02297 107 15 C 1S 0.00037 -0.00255 0.00074 -0.00130 0.00094 108 2S -0.00093 0.01070 -0.00231 0.00345 0.00127 109 2PX 0.00090 0.00183 -0.00183 -0.00043 0.00187 110 2PY -0.00104 0.01263 -0.00063 0.00513 -0.00091 111 2PZ 0.00038 0.00405 0.00065 -0.00103 -0.00741 112 3S -0.00175 0.00662 -0.00143 0.00527 0.00125 113 3PX -0.00010 -0.02492 0.00074 -0.00664 0.00035 114 3PY -0.00005 0.01589 -0.00148 0.00358 -0.00330 115 3PZ -0.00051 0.00431 0.00234 -0.00296 0.00190 116 4XX -0.00044 -0.00043 0.00025 -0.00041 0.00161 117 4YY 0.00015 -0.00024 0.00000 -0.00017 -0.00058 118 4ZZ 0.00045 -0.00040 0.00004 -0.00036 -0.00114 119 4XY 0.00011 -0.00119 0.00009 -0.00047 -0.00033 120 4XZ -0.00039 -0.00041 0.00027 -0.00030 0.00144 121 4YZ 0.00058 -0.00206 -0.00005 -0.00072 -0.00193 122 16 C 1S 0.00122 -0.00411 0.00076 -0.00341 0.00181 123 2S -0.00454 0.01444 -0.00061 0.01439 -0.00137 124 2PX -0.01455 0.01846 -0.00451 0.02131 0.02215 125 2PY 0.00143 -0.00663 0.00325 -0.00218 -0.01122 126 2PZ -0.01528 0.00156 -0.00047 0.01565 0.00470 127 3S 0.00377 0.02069 -0.00928 -0.00713 0.00523 128 3PX -0.01647 0.02050 -0.00477 0.03437 0.01598 129 3PY 0.01053 0.00789 -0.00272 -0.01735 0.00057 130 3PZ -0.00537 0.00982 -0.00210 -0.00169 0.00405 131 4XX 0.00025 -0.00359 0.00040 -0.00053 -0.00201 132 4YY -0.00008 0.00185 0.00028 0.00138 -0.00025 133 4ZZ 0.00042 -0.00117 0.00018 -0.00155 0.00264 134 4XY 0.00026 0.00515 -0.00108 0.00182 -0.00148 135 4XZ 0.00041 -0.00639 0.00051 -0.00302 -0.00013 136 4YZ 0.00025 0.00503 -0.00085 0.00227 0.00005 137 17 C 1S 0.00203 -0.00962 0.00215 -0.00592 0.00054 138 2S -0.00181 0.02495 -0.00412 0.01178 0.00015 139 2PX -0.00629 0.07962 -0.01585 0.04181 -0.01600 140 2PY 0.00018 0.00869 -0.00475 0.00047 0.01386 141 2PZ -0.00486 0.07390 -0.01328 0.03683 -0.01085 142 3S -0.01718 0.02582 -0.00652 0.04043 -0.01582 143 3PX -0.00019 0.07629 -0.02019 0.03053 -0.01134 144 3PY 0.00701 0.03392 -0.00772 0.00101 0.00543 145 3PZ -0.00757 0.04355 -0.00501 0.03446 -0.00496 146 4XX 0.00030 0.00113 -0.00025 0.00034 -0.00046 147 4YY 0.00012 0.00060 0.00051 0.00067 0.00001 148 4ZZ 0.00043 -0.00323 0.00056 -0.00212 0.00080 149 4XY 0.00064 -0.00062 0.00022 -0.00096 -0.00111 150 4XZ 0.00032 -0.00079 -0.00004 -0.00078 -0.00195 151 4YZ 0.00062 0.00010 0.00000 -0.00077 -0.00064 152 18 H 1S 0.00107 0.00435 -0.00073 0.00111 -0.00791 153 2S 0.00288 -0.01399 -0.00266 -0.00046 -0.01358 154 19 H 1S 0.00302 0.02316 -0.00383 0.00499 0.00796 155 2S 0.00769 0.03344 -0.00293 -0.00291 0.00756 156 20 H 1S -0.00090 -0.01477 0.00167 -0.00642 0.00977 157 2S -0.00318 -0.04093 0.01069 -0.01043 0.01500 158 21 H 1S -0.00224 -0.00287 0.00129 -0.00121 0.00699 159 2S -0.00291 -0.02265 0.00476 -0.01121 0.01047 160 22 O 1S -0.00032 0.00064 0.00007 0.00055 -0.00149 161 2S -0.00040 -0.00314 0.00067 -0.00035 0.00640 162 2PX -0.00051 -0.02005 0.00057 -0.01188 0.00853 163 2PY 0.00148 -0.00166 0.00222 0.00109 -0.00834 164 2PZ 0.00069 -0.02969 0.00331 -0.01573 -0.01135 165 3S 0.00563 0.00736 -0.00386 -0.00662 0.00587 166 3PX 0.00146 -0.01780 0.00060 -0.01388 0.00558 167 3PY -0.00020 -0.00989 0.00307 -0.00115 -0.00721 168 3PZ 0.00051 -0.03366 0.00485 -0.01599 -0.00620 169 4XX -0.00036 0.00242 -0.00028 0.00143 -0.00044 170 4YY -0.00032 0.00037 0.00024 0.00065 0.00061 171 4ZZ -0.00016 -0.00314 0.00064 -0.00098 -0.00001 172 4XY -0.00003 0.00089 -0.00007 0.00058 -0.00006 173 4XZ -0.00005 -0.00067 0.00015 -0.00021 -0.00034 174 4YZ 0.00007 0.00048 -0.00010 0.00010 0.00041 175 23 O 1S 0.00196 -0.00628 -0.00032 -0.00258 0.00144 176 2S -0.00335 0.01491 0.00050 0.00319 -0.00728 177 2PX -0.01201 0.02456 0.00146 0.00916 0.02294 178 2PY -0.00001 0.00757 -0.00365 0.00455 0.00489 179 2PZ -0.01549 0.01404 0.00533 -0.00171 0.05106 180 3S -0.00868 0.03778 0.00003 0.02601 -0.00296 181 3PX -0.00850 0.01224 0.00192 0.00781 0.01866 182 3PY -0.00156 0.01627 -0.00301 0.01028 0.00434 183 3PZ -0.00919 0.00683 0.00427 -0.00549 0.03327 184 4XX -0.00042 -0.00076 0.00008 -0.00040 0.00091 185 4YY 0.00018 0.00183 -0.00015 -0.00016 0.00034 186 4ZZ 0.00126 -0.00155 -0.00018 -0.00168 -0.00145 187 4XY -0.00055 0.00050 0.00025 0.00059 0.00080 188 4XZ 0.00040 -0.00269 0.00003 -0.00094 0.00037 189 4YZ -0.00061 0.00133 0.00015 0.00007 0.00217 41 42 43 44 45 41 3PX 0.14681 42 3PY -0.02134 0.05805 43 3PZ 0.04330 -0.01310 0.05818 44 4XX 0.00095 -0.00047 0.00024 0.00073 45 4YY 0.00121 0.00303 0.00086 0.00012 0.00115 46 4ZZ -0.00369 -0.00273 -0.00118 0.00023 -0.00055 47 4XY 0.00039 0.00047 0.00152 -0.00013 -0.00010 48 4XZ -0.00244 0.00263 -0.00329 0.00011 0.00028 49 4YZ 0.00323 -0.00013 -0.00261 -0.00002 0.00006 50 6 H 1S -0.03751 -0.03856 0.06087 -0.00203 -0.00398 51 2S -0.03641 -0.02570 0.04161 0.00088 -0.00348 52 7 C 1S 0.00716 0.00664 0.00572 0.00197 0.00121 53 2S -0.00750 -0.01372 -0.03328 -0.00391 -0.00333 54 2PX 0.12105 -0.00595 0.06024 0.00460 0.00045 55 2PY -0.02348 0.00957 -0.05154 -0.00268 -0.01327 56 2PZ 0.07217 -0.08827 -0.01036 -0.00488 -0.00353 57 3S -0.01948 -0.00712 -0.03123 -0.00338 -0.00245 58 3PX 0.08767 -0.01719 0.03952 0.00206 0.00142 59 3PY -0.01808 0.00191 -0.01564 -0.00127 -0.00390 60 3PZ 0.04372 -0.04172 0.00712 -0.00047 -0.00120 61 4XX -0.00328 0.00219 0.00056 0.00031 -0.00012 62 4YY -0.00019 0.00297 0.00071 -0.00004 0.00096 63 4ZZ 0.00416 -0.00397 0.00238 -0.00013 -0.00047 64 4XY 0.00308 0.00027 0.00168 0.00014 0.00005 65 4XZ 0.00835 -0.00080 0.00240 0.00008 0.00026 66 4YZ 0.00080 -0.00012 -0.00183 -0.00041 0.00008 67 8 H 1S 0.00252 0.00018 0.01404 -0.00033 0.00812 68 2S 0.00956 0.00649 0.02118 0.00003 0.00887 69 9 C 1S 0.00380 0.00348 -0.00236 -0.00035 -0.00016 70 2S -0.00986 -0.00517 0.00298 0.00054 0.00029 71 2PX 0.02459 0.01162 -0.01822 -0.00036 0.00029 72 2PY -0.01252 -0.00780 -0.01600 0.00008 -0.00184 73 2PZ -0.01384 -0.02513 0.00412 0.00076 -0.00088 74 3S -0.01099 -0.02380 0.01167 0.00171 0.00200 75 3PX 0.00871 0.01073 -0.01061 -0.00035 0.00052 76 3PY -0.01969 0.00107 -0.01567 -0.00007 -0.00223 77 3PZ -0.00260 -0.01505 0.00319 0.00046 -0.00037 78 4XX 0.00163 -0.00205 0.00065 0.00006 0.00001 79 4YY -0.00143 0.00180 0.00018 0.00000 -0.00009 80 4ZZ -0.00045 0.00058 -0.00151 -0.00007 0.00003 81 4XY 0.00133 0.00012 -0.00093 0.00001 -0.00007 82 4XZ 0.00088 0.00124 -0.00014 -0.00001 -0.00004 83 4YZ 0.00013 -0.00139 -0.00026 -0.00005 0.00002 84 10 C 1S 0.00641 -0.00522 -0.00358 -0.00080 0.00084 85 2S -0.01376 0.00969 0.00673 0.00130 -0.00166 86 2PX -0.02222 -0.01512 0.00045 -0.00055 0.00297 87 2PY 0.00644 0.00586 0.00697 -0.00089 0.00122 88 2PZ -0.01983 0.03845 0.01134 0.00258 -0.00318 89 3S -0.04950 0.02282 -0.00727 0.00150 -0.00463 90 3PX -0.01467 -0.00354 -0.00516 -0.00067 0.00173 91 3PY 0.01147 0.00722 0.00016 -0.00085 -0.00016 92 3PZ -0.00461 0.01771 0.00544 0.00143 -0.00177 93 4XX -0.00586 0.00178 -0.00163 -0.00001 -0.00013 94 4YY 0.00026 0.00013 0.00133 0.00005 0.00035 95 4ZZ 0.00567 -0.00314 -0.00042 -0.00011 -0.00012 96 4XY 0.00150 0.00105 -0.00007 0.00001 0.00008 97 4XZ 0.00016 -0.00100 0.00128 0.00005 0.00025 98 4YZ -0.00078 -0.00167 -0.00106 -0.00009 -0.00006 99 11 H 1S -0.00418 0.01296 -0.00567 -0.00017 0.00009 100 2S 0.00015 0.01710 -0.00732 -0.00039 -0.00011 101 12 H 1S -0.03447 0.00226 -0.00080 0.00050 0.00001 102 2S -0.02833 0.00082 -0.00005 0.00001 0.00008 103 13 H 1S 0.01982 -0.02578 -0.00544 -0.00086 0.00025 104 2S 0.04661 -0.03336 -0.00233 -0.00103 0.00042 105 14 H 1S 0.01369 -0.00497 -0.00836 0.00027 -0.00023 106 2S 0.02956 -0.00938 0.00073 0.00023 -0.00045 107 15 C 1S -0.00300 0.00022 -0.00183 -0.00009 0.00002 108 2S 0.01040 -0.00173 0.00465 0.00005 -0.00008 109 2PX 0.00523 -0.00230 0.00313 0.00001 0.00021 110 2PY 0.00694 -0.00236 0.00256 0.00017 -0.00003 111 2PZ 0.00285 0.00161 0.00213 0.00037 0.00024 112 3S 0.00936 -0.00196 0.00541 0.00004 -0.00007 113 3PX -0.01784 0.00139 -0.00728 0.00007 -0.00005 114 3PY 0.01000 -0.00366 0.00533 0.00030 0.00019 115 3PZ -0.00055 0.00216 -0.00403 0.00023 -0.00008 116 4XX -0.00123 0.00034 -0.00156 0.00007 -0.00006 117 4YY 0.00008 -0.00009 0.00036 -0.00007 0.00001 118 4ZZ 0.00004 -0.00003 0.00054 0.00000 0.00006 119 4XY -0.00088 -0.00002 -0.00038 -0.00005 -0.00001 120 4XZ -0.00114 0.00035 -0.00147 0.00000 -0.00009 121 4YZ -0.00131 -0.00034 0.00071 -0.00005 0.00002 122 16 C 1S -0.00602 0.00355 -0.00327 -0.00073 -0.00019 123 2S 0.01485 -0.00374 0.01038 0.00068 -0.00014 124 2PX 0.02982 0.00269 0.00665 -0.00075 -0.00203 125 2PY -0.01356 0.00680 -0.00130 -0.00005 0.00055 126 2PZ 0.01379 0.00870 0.01235 -0.00027 -0.00171 127 3S 0.02069 -0.00411 0.01025 0.00014 -0.00167 128 3PX 0.02878 0.00353 0.01176 0.00002 -0.00135 129 3PY -0.00179 -0.00221 -0.00330 -0.00001 -0.00028 130 3PZ 0.01373 0.00167 0.00582 -0.00049 -0.00116 131 4XX -0.00155 0.00031 0.00088 -0.00008 0.00002 132 4YY 0.00116 -0.00011 0.00057 0.00000 0.00008 133 4ZZ -0.00164 0.00033 -0.00229 0.00003 -0.00005 134 4XY 0.00405 -0.00142 0.00286 0.00001 -0.00003 135 4XZ -0.00435 0.00108 -0.00204 -0.00014 -0.00004 136 4YZ 0.00456 -0.00177 0.00225 0.00004 0.00001 137 17 C 1S -0.00684 0.00000 -0.00510 -0.00013 -0.00010 138 2S 0.01759 -0.00211 0.00932 0.00020 0.00011 139 2PX 0.06941 -0.02336 0.04609 0.00029 -0.00035 140 2PY 0.01266 -0.00347 0.00077 -0.00023 -0.00051 141 2PZ 0.06697 -0.02404 0.03742 0.00057 -0.00016 142 3S 0.02582 -0.00756 0.02019 0.00058 0.00130 143 3PX 0.06200 -0.02273 0.03712 0.00019 -0.00030 144 3PY 0.02752 -0.00858 0.01206 0.00002 -0.00056 145 3PZ 0.04223 -0.01207 0.02567 0.00055 0.00012 146 4XX 0.00154 -0.00065 0.00092 0.00000 0.00004 147 4YY 0.00039 0.00041 0.00063 0.00001 0.00000 148 4ZZ -0.00298 0.00042 -0.00198 -0.00004 -0.00003 149 4XY -0.00146 -0.00024 -0.00013 0.00005 0.00008 150 4XZ -0.00054 -0.00065 0.00061 0.00002 0.00006 151 4YZ -0.00051 -0.00063 -0.00050 0.00004 0.00008 152 18 H 1S 0.00600 -0.00032 0.00598 0.00017 0.00029 153 2S -0.00452 -0.00104 0.00645 0.00001 0.00042 154 19 H 1S 0.01781 -0.01074 0.00167 0.00048 0.00024 155 2S 0.02039 -0.01380 0.00013 0.00043 0.00047 156 20 H 1S -0.01278 0.00786 -0.00834 -0.00030 -0.00033 157 2S -0.03174 0.01639 -0.01833 -0.00041 -0.00052 158 21 H 1S -0.00700 0.00193 -0.00765 0.00009 -0.00041 159 2S -0.02739 0.00599 -0.02104 0.00027 -0.00060 160 22 O 1S 0.00036 0.00011 0.00205 0.00009 0.00005 161 2S -0.00155 0.00105 -0.00568 -0.00030 -0.00012 162 2PX -0.02169 0.00217 -0.01802 0.00010 -0.00069 163 2PY -0.00125 0.00103 0.00503 0.00007 0.00036 164 2PZ -0.03540 -0.00043 -0.01213 -0.00015 -0.00070 165 3S 0.00151 -0.00014 -0.00464 -0.00071 -0.00058 166 3PX -0.02050 0.00226 -0.01528 0.00000 -0.00055 167 3PY -0.00685 0.00142 0.00110 0.00011 0.00039 168 3PZ -0.03488 0.00287 -0.01448 -0.00016 -0.00043 169 4XX 0.00213 -0.00082 0.00124 0.00003 0.00000 170 4YY 0.00047 0.00010 0.00001 0.00001 0.00000 171 4ZZ -0.00210 0.00084 -0.00107 -0.00001 0.00005 172 4XY 0.00107 -0.00008 0.00071 -0.00001 0.00002 173 4XZ -0.00041 -0.00016 -0.00001 0.00000 0.00001 174 4YZ 0.00051 0.00018 -0.00003 0.00001 0.00004 175 23 O 1S -0.00170 -0.00117 -0.00120 0.00003 0.00028 176 2S 0.00502 0.00105 0.00429 0.00029 -0.00039 177 2PX 0.00606 0.00431 -0.01172 0.00189 -0.00082 178 2PY 0.01113 -0.00433 0.00846 0.00082 0.00040 179 2PZ -0.00746 0.01535 -0.03939 0.00110 -0.00148 180 3S 0.01933 0.00177 0.00850 0.00056 -0.00028 181 3PX -0.00008 0.00418 -0.01153 0.00131 -0.00044 182 3PY 0.01578 -0.00375 0.00898 0.00067 0.00032 183 3PZ -0.00944 0.01007 -0.02901 0.00086 -0.00085 184 4XX -0.00020 0.00041 -0.00044 -0.00003 -0.00010 185 4YY 0.00150 -0.00035 0.00067 0.00004 0.00003 186 4ZZ -0.00106 -0.00060 0.00020 -0.00004 0.00006 187 4XY -0.00012 0.00034 -0.00044 0.00009 -0.00003 188 4XZ -0.00182 0.00029 -0.00077 -0.00007 -0.00002 189 4YZ 0.00051 0.00048 -0.00129 0.00002 -0.00009 46 47 48 49 50 46 4ZZ 0.00110 47 4XY 0.00021 0.00077 48 4XZ -0.00017 -0.00002 0.00070 49 4YZ -0.00015 -0.00032 0.00039 0.00134 50 6 H 1S 0.00567 0.00596 -0.00814 -0.01198 0.21724 51 2S 0.00600 0.00552 -0.00607 -0.01152 0.17508 52 7 C 1S -0.00362 0.00128 0.00125 -0.00482 0.01303 53 2S 0.00683 -0.00250 -0.00243 0.00896 -0.02811 54 2PX -0.00425 -0.00552 -0.00985 -0.00406 0.00993 55 2PY 0.00905 0.00056 -0.00317 -0.00230 -0.00381 56 2PZ -0.00331 -0.00434 -0.00244 0.00890 -0.04387 57 3S 0.00650 -0.00289 0.00010 0.01073 -0.05137 58 3PX -0.00442 -0.00489 -0.00561 -0.00132 -0.00537 59 3PY 0.00289 -0.00013 0.00002 -0.00060 -0.00706 60 3PZ -0.00262 -0.00337 -0.00237 0.00332 -0.01815 61 4XX 0.00007 0.00022 0.00014 -0.00052 0.00274 62 4YY -0.00069 -0.00013 0.00045 0.00038 -0.00556 63 4ZZ 0.00016 0.00017 -0.00046 -0.00038 0.00659 64 4XY -0.00002 0.00001 -0.00021 0.00005 0.00010 65 4XZ -0.00040 0.00009 0.00017 0.00030 -0.00402 66 4YZ -0.00031 -0.00014 0.00007 0.00039 -0.00406 67 8 H 1S -0.00390 -0.00110 0.00251 0.00540 -0.02322 68 2S -0.00647 -0.00127 0.00294 0.00316 -0.02781 69 9 C 1S 0.00006 0.00019 0.00011 -0.00014 -0.00076 70 2S -0.00012 -0.00042 -0.00015 0.00067 0.00122 71 2PX -0.00036 -0.00099 -0.00019 -0.00117 -0.00236 72 2PY 0.00130 -0.00100 -0.00036 0.00007 -0.00106 73 2PZ 0.00025 -0.00074 -0.00048 0.00095 0.00145 74 3S -0.00190 -0.00316 -0.00127 0.00103 0.00393 75 3PX -0.00053 -0.00054 -0.00016 -0.00135 -0.00100 76 3PY 0.00173 -0.00070 -0.00043 0.00022 -0.00013 77 3PZ -0.00022 -0.00025 -0.00036 0.00098 -0.00072 78 4XX -0.00005 -0.00043 -0.00007 -0.00011 -0.00012 79 4YY 0.00003 0.00006 0.00001 0.00010 -0.00007 80 4ZZ 0.00008 0.00040 0.00004 -0.00011 0.00081 81 4XY 0.00016 -0.00004 -0.00014 -0.00020 0.00086 82 4XZ 0.00002 0.00000 0.00002 0.00009 -0.00019 83 4YZ -0.00011 0.00006 0.00013 0.00019 -0.00072 84 10 C 1S -0.00123 0.00009 0.00097 0.00088 -0.00724 85 2S 0.00202 -0.00010 -0.00212 -0.00188 0.01592 86 2PX -0.00498 0.00083 0.00441 0.00294 -0.02366 87 2PY -0.00142 0.00141 0.00173 0.00218 -0.01142 88 2PZ 0.00489 -0.00066 -0.00494 -0.00270 0.02600 89 3S 0.00426 0.00151 -0.00276 -0.00347 0.04112 90 3PX -0.00267 -0.00010 0.00257 0.00249 -0.02444 91 3PY -0.00012 0.00119 0.00113 0.00223 -0.01411 92 3PZ 0.00201 0.00006 -0.00265 -0.00177 0.01728 93 4XX 0.00034 0.00024 0.00028 -0.00002 0.00073 94 4YY -0.00027 -0.00006 0.00006 0.00004 0.00006 95 4ZZ -0.00016 -0.00026 -0.00023 0.00020 -0.00217 96 4XY 0.00007 -0.00006 -0.00010 -0.00004 0.00056 97 4XZ -0.00033 0.00008 0.00020 -0.00006 0.00042 98 4YZ -0.00005 0.00005 0.00018 0.00002 -0.00069 99 11 H 1S 0.00061 0.00118 0.00007 -0.00062 0.00337 100 2S 0.00099 0.00307 0.00015 -0.00105 0.00687 101 12 H 1S -0.00025 0.00095 0.00152 0.00018 0.00019 102 2S 0.00050 0.00208 0.00261 0.00057 0.00012 103 13 H 1S -0.00164 -0.00076 0.00061 0.00052 -0.00920 104 2S -0.00286 -0.00152 0.00015 0.00176 -0.02202 105 14 H 1S 0.00005 -0.00205 -0.00071 -0.00073 -0.00040 106 2S 0.00039 -0.00214 -0.00074 -0.00096 0.00029 107 15 C 1S -0.00012 -0.00007 -0.00017 -0.00003 -0.00012 108 2S 0.00036 0.00038 0.00037 0.00012 -0.00046 109 2PX 0.00074 0.00013 0.00031 -0.00002 0.00046 110 2PY -0.00073 -0.00085 -0.00048 -0.00029 -0.00125 111 2PZ -0.00003 0.00004 -0.00002 0.00005 -0.00163 112 3S 0.00060 0.00040 0.00059 0.00008 0.00060 113 3PX 0.00013 -0.00075 -0.00012 -0.00037 0.00267 114 3PY -0.00077 -0.00114 -0.00051 -0.00010 -0.00270 115 3PZ -0.00071 -0.00007 -0.00021 0.00012 -0.00340 116 4XX -0.00019 -0.00006 -0.00005 0.00002 -0.00036 117 4YY 0.00006 0.00001 0.00003 -0.00001 0.00005 118 4ZZ 0.00007 -0.00001 0.00000 -0.00002 0.00009 119 4XY 0.00007 0.00009 0.00002 0.00002 0.00016 120 4XZ -0.00016 -0.00003 -0.00003 0.00001 -0.00029 121 4YZ 0.00013 0.00014 0.00003 0.00003 0.00048 122 16 C 1S -0.00079 -0.00064 -0.00042 -0.00008 -0.00021 123 2S 0.00054 0.00110 0.00088 0.00014 0.00179 124 2PX 0.00379 0.00483 0.00371 0.00084 0.00448 125 2PY -0.00138 -0.00092 -0.00057 -0.00005 -0.00132 126 2PZ 0.00331 0.00453 0.00410 0.00075 0.00415 127 3S 0.00223 0.00139 0.00138 0.00157 -0.00487 128 3PX 0.00275 0.00429 0.00247 -0.00006 0.01026 129 3PY -0.00112 -0.00220 -0.00125 0.00037 -0.00725 130 3PZ 0.00202 0.00254 0.00261 0.00142 -0.00468 131 4XX 0.00034 0.00016 0.00009 -0.00004 0.00094 132 4YY -0.00010 -0.00001 -0.00003 0.00002 -0.00008 133 4ZZ -0.00020 -0.00016 -0.00007 -0.00003 -0.00042 134 4XY 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 135 4XZ 0.00024 0.00009 0.00012 -0.00001 0.00034 136 4YZ 0.00005 -0.00005 -0.00003 -0.00003 0.00014 137 17 C 1S 0.00004 0.00000 -0.00007 0.00005 0.00002 138 2S -0.00016 0.00028 0.00010 0.00032 -0.00081 139 2PX 0.00074 0.00042 0.00113 -0.00001 0.00140 140 2PY 0.00118 0.00071 0.00026 0.00007 0.00105 141 2PZ 0.00058 -0.00046 0.00087 -0.00003 -0.00024 142 3S -0.00033 0.00078 0.00070 -0.00103 0.00819 143 3PX 0.00036 0.00031 0.00039 0.00091 -0.00087 144 3PY 0.00039 -0.00069 -0.00028 0.00071 -0.00425 145 3PZ 0.00040 0.00021 0.00058 -0.00087 0.00481 146 4XX 0.00008 -0.00016 -0.00003 -0.00005 0.00001 147 4YY 0.00000 0.00008 0.00003 0.00004 0.00001 148 4ZZ -0.00006 -0.00002 -0.00005 -0.00001 -0.00010 149 4XY -0.00023 -0.00031 -0.00019 -0.00002 -0.00040 150 4XZ -0.00007 -0.00031 -0.00005 -0.00011 -0.00019 151 4YZ -0.00020 -0.00030 -0.00021 -0.00004 -0.00037 152 18 H 1S 0.00050 0.00017 0.00018 -0.00001 0.00014 153 2S 0.00117 -0.00023 0.00014 -0.00039 0.00522 154 19 H 1S -0.00076 -0.00114 -0.00097 -0.00011 -0.00203 155 2S -0.00211 -0.00285 -0.00166 0.00013 -0.00887 156 20 H 1S 0.00053 0.00141 0.00031 0.00024 0.00125 157 2S 0.00087 0.00233 0.00077 -0.00015 0.00406 158 21 H 1S -0.00097 -0.00025 -0.00031 0.00007 -0.00126 159 2S -0.00197 -0.00113 -0.00088 -0.00011 -0.00259 160 22 O 1S -0.00009 -0.00039 0.00001 -0.00016 -0.00024 161 2S 0.00025 0.00091 0.00006 0.00021 0.00104 162 2PX -0.00045 0.00128 -0.00034 0.00087 -0.00036 163 2PY -0.00042 -0.00035 -0.00013 -0.00017 0.00029 164 2PZ -0.00152 0.00076 -0.00058 0.00064 -0.00078 165 3S 0.00027 0.00184 0.00001 0.00139 -0.00178 166 3PX -0.00055 0.00063 -0.00044 0.00081 -0.00173 167 3PY -0.00036 -0.00066 -0.00009 -0.00040 0.00055 168 3PZ -0.00104 0.00052 -0.00047 0.00035 -0.00012 169 4XX -0.00003 -0.00005 0.00001 -0.00004 0.00000 170 4YY 0.00003 0.00008 0.00003 -0.00002 0.00012 171 4ZZ 0.00005 -0.00003 0.00001 -0.00007 0.00016 172 4XY 0.00004 -0.00002 0.00001 -0.00004 0.00010 173 4XZ -0.00003 -0.00012 0.00000 -0.00004 -0.00005 174 4YZ 0.00001 -0.00008 -0.00002 -0.00002 -0.00007 175 23 O 1S 0.00067 0.00020 0.00018 0.00005 0.00130 176 2S -0.00127 -0.00052 -0.00032 0.00006 -0.00406 177 2PX -0.00346 -0.00192 -0.00084 -0.00022 -0.00787 178 2PY 0.00045 -0.00018 0.00034 -0.00009 0.00129 179 2PZ -0.00451 -0.00238 -0.00090 0.00001 -0.01335 180 3S -0.00241 -0.00047 -0.00121 -0.00080 0.00047 181 3PX -0.00271 -0.00152 -0.00093 -0.00048 -0.00364 182 3PY 0.00014 0.00013 0.00014 -0.00010 0.00134 183 3PZ -0.00364 -0.00237 -0.00098 0.00000 -0.01085 184 4XX 0.00012 0.00017 0.00017 0.00007 -0.00012 185 4YY 0.00001 -0.00003 0.00002 0.00007 -0.00052 186 4ZZ 0.00005 -0.00013 -0.00009 -0.00001 0.00005 187 4XY -0.00014 -0.00008 -0.00003 -0.00004 -0.00015 188 4XZ 0.00007 0.00003 0.00004 -0.00001 0.00039 189 4YZ -0.00013 -0.00005 0.00001 0.00001 -0.00060 51 52 53 54 55 51 2S 0.16428 52 7 C 1S 0.01856 2.05493 53 2S -0.03297 -0.06108 0.32601 54 2PX 0.02490 0.00137 0.00135 0.34894 55 2PY 0.00037 0.00186 0.00372 0.01259 0.41139 56 2PZ -0.09600 -0.00409 0.00570 -0.03323 0.01965 57 3S -0.05570 -0.19677 0.28868 -0.04141 -0.00160 58 3PX -0.00627 0.00513 -0.00814 0.20158 -0.02642 59 3PY -0.00967 -0.00719 -0.00824 -0.02145 0.13270 60 3PZ -0.03605 0.00797 -0.01693 0.04361 -0.00315 61 4XX 0.00426 -0.01164 -0.01268 -0.00008 0.00550 62 4YY -0.00527 -0.01845 0.00165 -0.00442 -0.02175 63 4ZZ 0.00408 -0.01376 -0.00746 0.00382 0.00996 64 4XY 0.00095 -0.00144 0.00305 0.00713 -0.00232 65 4XZ -0.00382 0.00268 -0.00572 0.00067 -0.00586 66 4YZ -0.00629 -0.00106 0.00231 -0.00357 0.00095 67 8 H 1S -0.02695 -0.05974 0.11313 -0.03566 -0.26354 68 2S -0.03281 -0.01318 0.02654 -0.02582 -0.24292 69 9 C 1S -0.00031 -0.00188 0.00452 0.00258 0.00947 70 2S 0.00002 0.00482 -0.00915 -0.01152 -0.01815 71 2PX 0.00181 -0.00233 0.01074 0.01516 0.00543 72 2PY -0.00123 -0.01008 0.02606 0.02638 0.03534 73 2PZ -0.00429 0.00332 -0.00979 -0.00895 -0.00623 74 3S 0.00086 -0.00249 -0.01275 0.02497 -0.07999 75 3PX 0.00221 0.00056 0.00525 0.01173 0.00078 76 3PY 0.00083 -0.00694 0.02183 0.01113 0.05358 77 3PZ -0.00434 -0.00008 -0.00677 -0.00007 -0.00805 78 4XX -0.00076 0.00016 -0.00042 0.00365 -0.00128 79 4YY -0.00031 -0.00049 0.00081 -0.00065 0.00189 80 4ZZ 0.00187 -0.00026 0.00065 -0.00200 0.00081 81 4XY 0.00188 -0.00116 0.00266 0.00330 0.00360 82 4XZ -0.00024 -0.00026 0.00086 0.00015 0.00083 83 4YZ -0.00174 0.00106 -0.00215 -0.00485 -0.00280 84 10 C 1S -0.00969 0.01244 -0.02357 -0.03606 -0.02998 85 2S 0.02215 -0.02396 0.03949 0.07419 0.05503 86 2PX -0.04596 0.04790 -0.10347 -0.10576 -0.09325 87 2PY -0.01668 0.02375 -0.04950 -0.08846 -0.03189 88 2PZ 0.05317 -0.04592 0.09407 0.13904 0.08294 89 3S 0.05161 0.00574 0.02217 0.05712 0.11780 90 3PX -0.03545 0.00940 -0.03226 -0.05667 -0.04712 91 3PY -0.01672 0.00508 -0.00884 -0.04983 0.00330 92 3PZ 0.03123 -0.00844 0.03021 0.07258 0.04278 93 4XX 0.00122 -0.00124 0.00155 -0.00791 0.00281 94 4YY -0.00009 0.00066 -0.00218 -0.00160 -0.00988 95 4ZZ -0.00316 -0.00153 0.00225 0.00636 0.00273 96 4XY 0.00134 -0.00307 0.00570 0.00321 -0.00243 97 4XZ -0.00063 0.00455 -0.00898 -0.00379 -0.00623 98 4YZ -0.00166 0.00296 -0.00534 -0.00633 0.00254 99 11 H 1S 0.00973 -0.00412 0.01082 0.00465 0.01090 100 2S 0.01666 -0.00541 0.01200 0.00031 0.02099 101 12 H 1S -0.00468 0.00784 -0.02317 -0.02370 -0.00466 102 2S -0.00455 0.01198 -0.02844 -0.06284 -0.00793 103 13 H 1S -0.02129 0.00836 -0.01923 -0.00781 -0.00216 104 2S -0.03594 0.01324 -0.02578 0.00587 -0.01066 105 14 H 1S 0.00019 -0.00198 0.00839 0.02437 0.00437 106 2S -0.00060 -0.00264 0.00790 0.03233 0.01229 107 15 C 1S 0.00008 0.00027 0.00024 0.00299 -0.00030 108 2S -0.00106 -0.00037 -0.00033 -0.00789 0.00138 109 2PX -0.00132 -0.00136 0.00248 -0.01146 0.00154 110 2PY -0.00019 0.00231 -0.00451 0.02136 -0.00326 111 2PZ 0.00139 -0.00019 0.00112 0.00273 -0.00073 112 3S -0.00064 -0.00011 -0.00143 -0.01461 0.00083 113 3PX 0.00264 -0.00091 0.00222 -0.00298 0.00133 114 3PY -0.00379 0.00177 -0.00298 0.02406 -0.00635 115 3PZ -0.00047 0.00031 -0.00114 0.01038 -0.00087 116 4XX -0.00001 0.00038 -0.00037 0.00278 -0.00051 117 4YY -0.00008 -0.00008 0.00011 -0.00156 0.00022 118 4ZZ -0.00007 -0.00012 0.00031 -0.00052 0.00016 119 4XY 0.00016 -0.00018 0.00052 -0.00176 0.00062 120 4XZ 0.00016 0.00032 -0.00044 0.00163 -0.00015 121 4YZ -0.00036 -0.00046 0.00087 -0.00279 0.00053 122 16 C 1S -0.00032 -0.00178 0.00203 0.01014 -0.00432 123 2S 0.00115 0.00088 -0.01176 -0.01512 0.00318 124 2PX 0.01194 -0.00337 0.00216 -0.09618 0.03273 125 2PY -0.00115 -0.00036 0.00341 0.02837 -0.01780 126 2PZ 0.00745 -0.00708 0.00895 -0.08499 0.02216 127 3S -0.00909 0.01627 -0.00059 -0.03822 0.03809 128 3PX 0.01681 0.00364 -0.00783 -0.05826 0.02307 129 3PY -0.01081 0.00003 0.00570 0.03776 0.00623 130 3PZ -0.00448 0.00155 0.00701 -0.05985 0.01612 131 4XX 0.00039 -0.00145 0.00260 -0.00450 0.00217 132 4YY -0.00004 -0.00025 -0.00060 0.00146 -0.00225 133 4ZZ 0.00006 -0.00002 -0.00077 0.00198 -0.00006 134 4XY -0.00063 0.00060 -0.00158 0.00189 0.00082 135 4XZ 0.00061 -0.00108 0.00262 -0.00601 0.00199 136 4YZ -0.00044 0.00072 -0.00176 0.00142 0.00062 137 17 C 1S -0.00007 -0.00087 0.00340 -0.00345 0.00462 138 2S -0.00124 0.00284 -0.00361 0.00871 -0.00684 139 2PX -0.00782 0.00614 -0.01795 0.00240 -0.00664 140 2PY 0.00046 -0.00131 0.00280 -0.01761 0.01472 141 2PZ -0.00694 0.00598 -0.01530 0.01207 -0.00694 142 3S 0.01022 -0.00273 -0.01789 0.00113 -0.04083 143 3PX -0.00998 0.00469 -0.01285 0.00853 -0.00807 144 3PY -0.00992 0.00257 0.00144 0.01041 0.01209 145 3PZ 0.00221 0.00230 -0.01589 0.00856 -0.00736 146 4XX -0.00018 -0.00010 0.00008 0.00067 0.00035 147 4YY -0.00014 0.00014 -0.00011 -0.00040 -0.00008 148 4ZZ 0.00003 -0.00016 0.00093 0.00007 0.00083 149 4XY -0.00092 0.00029 -0.00009 0.00546 -0.00217 150 4XZ -0.00060 0.00012 -0.00031 0.00234 -0.00092 151 4YZ -0.00057 0.00042 -0.00030 0.00522 -0.00158 152 18 H 1S 0.00040 -0.00090 0.00132 -0.00531 0.00104 153 2S 0.00335 -0.00194 0.00386 -0.01244 0.00333 154 19 H 1S -0.00328 0.00589 -0.01361 0.02038 -0.00124 155 2S -0.01223 0.00655 -0.01226 0.04793 -0.01065 156 20 H 1S 0.00342 -0.00232 0.00538 -0.01953 0.00854 157 2S 0.00957 -0.00405 0.00722 -0.03566 0.01617 158 21 H 1S 0.00030 0.00153 -0.00249 0.01279 -0.00197 159 2S 0.00182 0.00193 -0.00161 0.02779 -0.00339 160 22 O 1S -0.00051 0.00002 -0.00146 0.00291 -0.00134 161 2S 0.00232 -0.00038 0.00284 -0.00861 0.00304 162 2PX 0.00181 -0.00122 0.00717 -0.00222 0.00519 163 2PY -0.00247 0.00050 -0.00170 0.00769 -0.00657 164 2PZ -0.00436 -0.00102 0.00619 0.00800 -0.00389 165 3S -0.00258 0.00101 0.00705 -0.01493 0.00946 166 3PX -0.00069 -0.00035 0.00719 0.00158 0.00442 167 3PY -0.00096 0.00003 -0.00141 0.00585 -0.00675 168 3PZ -0.00156 -0.00184 0.00706 0.00302 -0.00182 169 4XX -0.00020 0.00036 -0.00081 0.00128 -0.00060 170 4YY 0.00029 -0.00018 -0.00013 -0.00076 -0.00003 171 4ZZ 0.00056 -0.00033 0.00024 -0.00126 0.00029 172 4XY 0.00003 -0.00006 -0.00026 -0.00034 0.00010 173 4XZ -0.00015 0.00003 -0.00020 0.00061 -0.00015 174 4YZ 0.00010 0.00003 -0.00005 0.00071 -0.00019 175 23 O 1S -0.00057 -0.00086 0.00337 -0.01008 0.00120 176 2S -0.00093 0.00268 -0.00669 0.02196 -0.00204 177 2PX 0.00138 0.00889 -0.01756 0.06627 -0.01290 178 2PY -0.00569 -0.00037 -0.00094 0.00087 -0.00425 179 2PZ 0.00827 0.00866 -0.01316 0.06208 -0.01558 180 3S 0.00858 0.00061 -0.01747 0.05594 -0.00875 181 3PX 0.00378 0.00484 -0.01409 0.05225 -0.01129 182 3PY -0.00262 0.00011 -0.00346 0.00652 -0.00475 183 3PZ 0.00333 0.00749 -0.00983 0.05297 -0.01507 184 4XX 0.00019 -0.00003 0.00044 -0.00443 0.00134 185 4YY -0.00103 0.00025 0.00059 0.00045 -0.00067 186 4ZZ -0.00066 0.00030 0.00092 0.00040 0.00037 187 4XY 0.00023 0.00038 -0.00095 0.00295 -0.00044 188 4XZ 0.00027 -0.00027 0.00084 -0.00236 0.00032 189 4YZ 0.00033 0.00036 -0.00061 0.00133 0.00013 56 57 58 59 60 56 2PZ 0.39186 57 3S 0.00463 0.29351 58 3PX 0.03981 -0.03134 0.13460 59 3PY 0.01205 0.00440 -0.02086 0.05434 60 3PZ 0.16554 -0.02127 0.05105 -0.00138 0.08687 61 4XX -0.00825 -0.01007 -0.00215 0.00209 -0.00292 62 4YY -0.00238 0.00408 -0.00070 -0.00642 -0.00124 63 4ZZ 0.00779 -0.00795 0.00300 0.00273 0.00383 64 4XY -0.00298 0.00191 0.00336 -0.00167 0.00000 65 4XZ 0.00628 -0.00466 0.00247 -0.00207 0.00273 66 4YZ 0.01163 0.00248 -0.00016 0.00083 0.00367 67 8 H 1S -0.01523 0.11156 -0.00247 -0.08502 -0.01081 68 2S 0.00120 0.03261 0.00816 -0.07297 0.00332 69 9 C 1S -0.00507 0.00063 0.00005 0.00297 -0.00496 70 2S 0.01179 -0.00690 -0.00391 -0.00873 0.00965 71 2PX -0.01074 -0.01495 0.01466 -0.02170 -0.02705 72 2PY -0.01528 0.02631 0.01499 0.01261 -0.01784 73 2PZ 0.01169 -0.01130 -0.00689 0.01256 0.01019 74 3S 0.03942 -0.00944 0.02906 -0.02681 0.03636 75 3PX -0.01384 -0.01044 0.00962 -0.01197 -0.01674 76 3PY -0.01822 0.01954 0.00004 0.01613 -0.01327 77 3PZ 0.01470 -0.00764 -0.00018 0.00304 0.01048 78 4XX 0.00196 -0.00068 0.00402 0.00000 0.00059 79 4YY -0.00247 0.00049 -0.00173 0.00037 -0.00042 80 4ZZ -0.00116 0.00034 -0.00215 -0.00033 -0.00125 81 4XY -0.00442 0.00074 0.00167 -0.00002 -0.00246 82 4XZ -0.00124 0.00067 0.00003 -0.00076 -0.00127 83 4YZ 0.00362 -0.00239 -0.00205 -0.00053 0.00114 84 10 C 1S 0.04416 0.00108 -0.00169 -0.00483 0.00524 85 2S -0.09016 0.01380 0.01259 0.01502 -0.01805 86 2PX 0.15607 -0.06878 -0.04387 -0.00853 0.05917 87 2PY 0.07093 -0.03177 -0.03958 -0.01132 0.02976 88 2PZ -0.13094 0.09340 0.03897 0.01734 -0.04188 89 3S -0.11982 -0.00959 -0.01347 0.02720 -0.03146 90 3PX 0.07739 -0.01393 -0.02373 -0.00357 0.02816 91 3PY 0.03351 -0.00118 -0.02542 -0.00175 0.00869 92 3PZ -0.05938 0.02438 0.02246 0.00471 -0.01695 93 4XX -0.00507 0.00362 -0.00668 0.00209 -0.00403 94 4YY 0.00164 -0.00155 0.00045 -0.00350 0.00121 95 4ZZ 0.00848 -0.00028 0.00567 0.00007 0.00431 96 4XY -0.00650 0.00384 0.00178 -0.00226 -0.00329 97 4XZ 0.00419 -0.00794 -0.00103 -0.00120 0.00202 98 4YZ 0.00393 -0.00518 -0.00285 0.00178 0.00106 99 11 H 1S -0.01587 0.01434 -0.00147 -0.00439 -0.00935 100 2S -0.02861 0.01288 -0.01138 -0.00184 -0.01854 101 12 H 1S 0.01467 -0.01004 -0.02696 0.01210 0.00690 102 2S 0.01758 -0.00442 -0.04470 0.01397 -0.00202 103 13 H 1S 0.03479 -0.03973 0.00862 0.00045 0.01726 104 2S 0.08285 -0.04434 0.02829 -0.00503 0.03715 105 14 H 1S -0.00381 -0.00715 0.02215 -0.00996 -0.01260 106 2S -0.00475 -0.00386 0.02882 -0.00252 -0.01210 107 15 C 1S 0.00114 -0.00368 0.00194 -0.00126 0.00180 108 2S -0.00188 0.00582 -0.00378 0.00124 -0.00621 109 2PX -0.00334 0.01153 -0.00374 0.00221 -0.01195 110 2PY 0.00771 -0.01394 0.01395 0.00027 0.01123 111 2PZ 0.00114 0.00543 0.00371 0.00570 0.00116 112 3S -0.00543 0.00443 -0.00692 0.00086 -0.00892 113 3PX -0.00393 0.00018 -0.00163 -0.00249 -0.00282 114 3PY 0.01166 -0.00334 0.01834 -0.00134 0.01094 115 3PZ 0.00565 -0.00743 0.00652 -0.00362 0.00588 116 4XX 0.00110 -0.00272 0.00166 -0.00214 0.00122 117 4YY -0.00039 0.00080 -0.00111 0.00083 -0.00031 118 4ZZ -0.00009 0.00177 -0.00018 0.00125 -0.00035 119 4XY -0.00083 -0.00033 -0.00147 0.00048 -0.00065 120 4XZ 0.00077 -0.00332 0.00067 -0.00188 0.00154 121 4YZ -0.00119 0.00359 -0.00202 0.00136 -0.00160 122 16 C 1S 0.00361 0.00643 -0.00004 -0.00140 0.00539 123 2S -0.00712 -0.00116 -0.00216 0.00541 -0.00889 124 2PX -0.05343 -0.00329 -0.06340 0.00957 -0.04566 125 2PY 0.01151 0.00310 0.01665 0.00035 0.02344 126 2PZ -0.05579 0.03656 -0.06052 0.02168 -0.04284 127 3S 0.00097 0.01384 -0.01593 0.01741 -0.01385 128 3PX -0.04995 -0.00398 -0.04198 0.00783 -0.03718 129 3PY 0.02707 0.00071 0.02790 -0.00033 0.02218 130 3PZ -0.01993 0.01977 -0.03872 0.01251 -0.02312 131 4XX -0.00488 0.00638 -0.00377 0.00275 -0.00391 132 4YY 0.00098 -0.00161 0.00109 -0.00074 0.00119 133 4ZZ 0.00252 -0.00388 0.00146 -0.00224 0.00186 134 4XY 0.00154 0.00038 0.00156 0.00189 0.00098 135 4XZ -0.00294 0.00234 -0.00458 0.00114 -0.00211 136 4YZ 0.00120 -0.00168 0.00232 0.00026 -0.00021 137 17 C 1S -0.00223 -0.00192 -0.00290 -0.00120 -0.00259 138 2S 0.00600 -0.00263 0.00729 -0.00026 0.00498 139 2PX 0.00500 0.00495 0.01484 0.01265 -0.00067 140 2PY -0.00875 0.00301 -0.01430 -0.00281 -0.01854 141 2PZ 0.00835 -0.00920 0.02573 0.00904 -0.00178 142 3S -0.00820 -0.00974 0.00297 -0.00290 -0.00039 143 3PX 0.02080 0.00119 0.01711 0.00774 0.00678 144 3PY 0.01393 0.00634 0.01234 0.00361 0.00139 145 3PZ -0.00722 -0.00802 0.01410 0.00453 -0.00697 146 4XX 0.00020 0.00043 0.00098 0.00086 -0.00015 147 4YY -0.00049 0.00088 -0.00024 0.00030 -0.00009 148 4ZZ -0.00005 -0.00051 -0.00054 -0.00100 -0.00011 149 4XY 0.00308 0.00001 0.00373 -0.00080 0.00275 150 4XZ 0.00171 0.00077 0.00235 0.00078 0.00178 151 4YZ 0.00311 -0.00202 0.00404 -0.00121 0.00259 152 18 H 1S -0.00239 0.01208 -0.00158 0.00875 -0.00401 153 2S -0.00849 0.02081 -0.00649 0.01472 -0.00775 154 19 H 1S 0.02039 -0.02747 0.02254 -0.01068 0.00692 155 2S 0.04125 -0.03275 0.04295 -0.01625 0.02356 156 20 H 1S -0.01188 0.00796 -0.02139 -0.00248 -0.01045 157 2S -0.03080 0.00731 -0.03645 -0.00297 -0.02163 158 21 H 1S 0.00486 -0.01618 0.00530 -0.01053 0.00920 159 2S 0.00985 -0.02882 0.01289 -0.01947 0.01836 160 22 O 1S 0.00101 0.00457 0.00208 0.00260 0.00092 161 2S -0.00527 -0.01157 -0.00614 -0.00614 -0.00469 162 2PX -0.00201 -0.01279 -0.00674 -0.01516 -0.00523 163 2PY 0.00398 0.00839 0.00806 -0.00077 0.00886 164 2PZ 0.00418 -0.00219 -0.00039 -0.01150 0.00886 165 3S 0.00558 -0.00783 -0.01132 -0.00440 0.00200 166 3PX 0.00312 -0.00780 -0.00336 -0.01144 0.00045 167 3PY 0.00125 0.00525 0.00639 -0.00116 0.00585 168 3PZ -0.00072 -0.00100 -0.00407 -0.00954 0.00420 169 4XX 0.00032 -0.00078 0.00132 -0.00004 0.00027 170 4YY -0.00104 -0.00018 -0.00066 -0.00002 -0.00119 171 4ZZ -0.00124 0.00069 -0.00124 0.00035 -0.00071 172 4XY -0.00031 0.00056 -0.00016 0.00050 -0.00023 173 4XZ 0.00021 -0.00010 0.00064 0.00005 0.00038 174 4YZ 0.00044 -0.00019 0.00054 0.00017 0.00034 175 23 O 1S -0.00238 0.00144 -0.00264 -0.00206 -0.00641 176 2S 0.00742 0.00390 0.00683 0.00693 0.01295 177 2PX 0.02471 -0.04864 0.04552 -0.02804 0.03114 178 2PY 0.00146 0.02108 0.01180 -0.00719 -0.01287 179 2PZ 0.02920 -0.09207 0.03826 -0.05302 0.04296 180 3S 0.00524 -0.02044 0.02388 0.00109 0.02509 181 3PX 0.01697 -0.04102 0.03456 -0.02402 0.02363 182 3PY 0.00072 0.00959 0.01158 -0.00613 -0.00742 183 3PZ 0.02887 -0.06526 0.03394 -0.03854 0.03637 184 4XX -0.00168 0.00033 -0.00301 0.00034 -0.00159 185 4YY 0.00094 0.00178 0.00115 -0.00060 -0.00051 186 4ZZ 0.00115 0.00201 0.00059 0.00102 0.00014 187 4XY 0.00067 -0.00204 0.00209 -0.00096 0.00127 188 4XZ -0.00077 0.00053 -0.00173 0.00002 -0.00067 189 4YZ 0.00079 -0.00375 0.00076 -0.00165 0.00120 61 62 63 64 65 61 4XX 0.00127 62 4YY -0.00040 0.00185 63 4ZZ 0.00022 -0.00083 0.00134 64 4XY -0.00012 0.00016 -0.00014 0.00038 65 4XZ -0.00009 0.00034 0.00007 0.00002 0.00090 66 4YZ -0.00033 0.00008 0.00006 -0.00024 0.00012 67 8 H 1S -0.00811 0.01662 -0.01016 0.00237 0.00185 68 2S -0.00547 0.01575 -0.00812 0.00162 0.00344 69 9 C 1S 0.00045 -0.00142 0.00046 -0.00079 -0.00011 70 2S -0.00095 0.00319 -0.00115 0.00142 0.00021 71 2PX 0.00047 -0.00069 0.00134 -0.00048 0.00108 72 2PY 0.00243 -0.00808 0.00239 -0.00547 -0.00207 73 2PZ -0.00109 0.00084 -0.00022 0.00059 -0.00078 74 3S -0.00264 0.00575 -0.00201 0.00197 0.00035 75 3PX -0.00002 0.00023 0.00031 -0.00015 0.00028 76 3PY 0.00159 -0.00556 0.00155 -0.00250 -0.00257 77 3PZ -0.00061 0.00032 0.00032 0.00042 -0.00025 78 4XX -0.00003 -0.00010 0.00014 -0.00020 0.00013 79 4YY 0.00006 0.00009 -0.00005 0.00026 -0.00024 80 4ZZ 0.00010 -0.00023 0.00002 -0.00012 -0.00004 81 4XY -0.00019 -0.00016 0.00019 0.00005 -0.00006 82 4XZ 0.00006 -0.00006 0.00004 -0.00001 0.00006 83 4YZ -0.00022 0.00012 0.00025 -0.00011 0.00007 84 10 C 1S -0.00217 0.00156 -0.00143 -0.00239 0.00437 85 2S 0.00325 -0.00345 0.00169 0.00462 -0.00808 86 2PX 0.00835 0.00282 -0.00375 -0.00337 0.00314 87 2PY -0.00373 0.00945 -0.00316 0.00344 0.00565 88 2PZ 0.00581 -0.00289 -0.00993 0.00554 -0.00345 89 3S 0.00542 -0.00724 0.00263 0.00422 -0.01029 90 3PX 0.00303 0.00228 -0.00258 -0.00160 0.00109 91 3PY -0.00205 0.00365 -0.00115 0.00156 0.00312 92 3PZ 0.00314 -0.00214 -0.00367 0.00259 -0.00117 93 4XX 0.00072 -0.00025 -0.00050 -0.00023 -0.00024 94 4YY -0.00030 0.00084 -0.00035 0.00017 0.00032 95 4ZZ -0.00057 -0.00041 0.00080 -0.00011 0.00005 96 4XY -0.00043 0.00024 -0.00003 0.00014 -0.00001 97 4XZ 0.00031 0.00014 0.00018 -0.00017 0.00018 98 4YZ -0.00007 -0.00018 0.00051 -0.00025 -0.00001 99 11 H 1S 0.00148 -0.00152 -0.00049 -0.00075 -0.00039 100 2S 0.00239 -0.00248 -0.00055 -0.00054 -0.00038 101 12 H 1S 0.00852 -0.00239 -0.00292 -0.00078 -0.00298 102 2S 0.00744 -0.00166 -0.00322 -0.00206 -0.00037 103 13 H 1S -0.00315 -0.00269 0.00875 -0.00196 -0.00197 104 2S -0.00459 -0.00207 0.00871 -0.00230 0.00141 105 14 H 1S -0.00032 -0.00102 0.00150 -0.00086 0.00039 106 2S -0.00043 -0.00202 0.00252 -0.00114 0.00120 107 15 C 1S 0.00012 0.00016 0.00000 0.00009 -0.00028 108 2S -0.00003 -0.00029 0.00021 -0.00009 0.00103 109 2PX -0.00057 0.00007 0.00019 -0.00001 0.00039 110 2PY 0.00046 -0.00011 0.00036 0.00032 0.00031 111 2PZ -0.00027 0.00020 0.00013 0.00026 -0.00035 112 3S 0.00036 -0.00018 0.00015 -0.00023 0.00132 113 3PX -0.00002 0.00014 -0.00032 -0.00004 -0.00112 114 3PY -0.00026 0.00009 0.00034 0.00020 0.00033 115 3PZ 0.00012 0.00009 0.00010 0.00030 -0.00019 116 4XX 0.00011 0.00000 -0.00001 0.00007 -0.00008 117 4YY -0.00008 0.00002 0.00000 -0.00007 0.00004 118 4ZZ -0.00006 0.00000 -0.00003 0.00001 -0.00008 119 4XY 0.00003 0.00001 -0.00002 0.00002 -0.00005 120 4XZ 0.00013 -0.00001 0.00001 0.00000 0.00002 121 4YZ -0.00013 0.00004 -0.00006 0.00000 -0.00017 122 16 C 1S -0.00117 0.00008 -0.00041 0.00011 -0.00101 123 2S 0.00203 -0.00132 0.00005 -0.00072 0.00281 124 2PX 0.00413 -0.00200 0.00061 -0.00214 0.00601 125 2PY -0.00259 0.00199 -0.00069 -0.00057 -0.00293 126 2PZ 0.00356 -0.00090 -0.00119 -0.00182 0.00182 127 3S 0.00247 -0.00286 0.00019 -0.00121 0.00360 128 3PX 0.00353 -0.00204 0.00070 -0.00115 0.00414 129 3PY -0.00196 -0.00003 0.00085 0.00007 -0.00154 130 3PZ 0.00187 -0.00072 -0.00039 -0.00128 0.00210 131 4XX -0.00016 0.00001 -0.00010 0.00002 -0.00029 132 4YY -0.00007 0.00015 0.00002 0.00001 0.00009 133 4ZZ 0.00014 -0.00003 0.00004 0.00003 -0.00001 134 4XY 0.00005 -0.00011 0.00014 -0.00001 0.00024 135 4XZ -0.00007 0.00007 -0.00016 -0.00011 -0.00027 136 4YZ 0.00008 -0.00014 0.00021 -0.00003 0.00044 137 17 C 1S 0.00024 -0.00007 0.00001 0.00027 -0.00049 138 2S -0.00030 0.00036 0.00038 -0.00025 0.00107 139 2PX 0.00127 -0.00064 0.00194 -0.00123 0.00619 140 2PY 0.00119 -0.00103 0.00083 0.00074 0.00141 141 2PZ 0.00139 -0.00063 0.00185 -0.00073 0.00555 142 3S 0.00013 0.00170 0.00004 -0.00048 0.00209 143 3PX 0.00034 -0.00053 0.00198 -0.00048 0.00506 144 3PY -0.00014 -0.00098 0.00133 0.00017 0.00188 145 3PZ 0.00142 -0.00051 0.00116 -0.00049 0.00352 146 4XX -0.00003 -0.00004 0.00004 0.00002 0.00011 147 4YY 0.00002 -0.00001 -0.00003 -0.00003 0.00004 148 4ZZ 0.00000 0.00001 -0.00004 0.00007 -0.00023 149 4XY -0.00022 0.00012 -0.00002 0.00009 -0.00026 150 4XZ -0.00009 0.00006 -0.00003 -0.00008 -0.00006 151 4YZ -0.00017 0.00007 0.00005 0.00009 -0.00011 152 18 H 1S -0.00031 -0.00002 0.00003 0.00004 0.00001 153 2S -0.00056 -0.00005 -0.00026 -0.00022 -0.00094 154 19 H 1S 0.00073 -0.00119 0.00145 0.00043 0.00289 155 2S -0.00068 -0.00045 0.00205 0.00066 0.00206 156 20 H 1S 0.00033 -0.00020 -0.00034 0.00021 -0.00086 157 2S 0.00129 -0.00042 -0.00109 0.00013 -0.00197 158 21 H 1S 0.00061 -0.00012 -0.00010 0.00014 -0.00018 159 2S 0.00067 0.00015 -0.00040 0.00043 -0.00174 160 22 O 1S -0.00012 -0.00012 -0.00010 -0.00009 0.00001 161 2S 0.00034 0.00021 0.00019 0.00022 0.00001 162 2PX 0.00028 0.00017 -0.00013 0.00113 -0.00181 163 2PY -0.00028 0.00052 -0.00023 -0.00053 -0.00036 164 2PZ -0.00064 0.00104 -0.00053 0.00061 -0.00291 165 3S -0.00003 0.00004 0.00037 0.00019 0.00034 166 3PX -0.00008 0.00017 -0.00021 0.00088 -0.00170 167 3PY -0.00023 0.00054 -0.00038 -0.00043 -0.00067 168 3PZ -0.00059 0.00085 -0.00068 0.00053 -0.00291 169 4XX 0.00006 -0.00001 0.00007 -0.00002 0.00018 170 4YY 0.00002 -0.00001 0.00001 0.00003 0.00004 171 4ZZ -0.00001 0.00000 -0.00008 -0.00001 -0.00017 172 4XY 0.00001 -0.00003 0.00002 -0.00002 0.00010 173 4XZ 0.00001 0.00000 -0.00001 -0.00003 0.00000 174 4YZ -0.00004 -0.00001 0.00000 0.00000 0.00002 175 23 O 1S 0.00006 0.00031 0.00003 -0.00009 -0.00002 176 2S -0.00008 -0.00072 -0.00014 0.00028 0.00003 177 2PX 0.00328 -0.00077 0.00034 0.00102 0.00068 178 2PY -0.00016 0.00000 0.00011 -0.00006 0.00042 179 2PZ 0.00250 0.00015 0.00078 0.00019 0.00165 180 3S -0.00018 -0.00078 0.00104 0.00071 0.00046 181 3PX 0.00191 -0.00033 0.00043 0.00084 0.00008 182 3PY 0.00012 -0.00010 0.00035 0.00010 0.00087 183 3PZ 0.00158 0.00028 0.00031 0.00031 0.00070 184 4XX 0.00023 -0.00008 -0.00007 -0.00009 0.00016 185 4YY -0.00007 0.00004 -0.00002 0.00001 0.00008 186 4ZZ -0.00017 0.00001 -0.00003 0.00003 -0.00015 187 4XY 0.00014 -0.00002 0.00001 0.00002 -0.00003 188 4XZ -0.00003 0.00005 -0.00005 -0.00005 -0.00011 189 4YZ 0.00017 -0.00004 0.00006 -0.00001 0.00017 66 67 68 69 70 66 4YZ 0.00071 67 8 H 1S 0.00063 0.21689 68 2S 0.00083 0.17480 0.16312 69 9 C 1S 0.00080 -0.00735 -0.00920 2.05093 70 2S -0.00154 0.01455 0.01851 -0.05356 0.30675 71 2PX 0.00075 -0.00327 -0.01493 -0.00216 0.00247 72 2PY 0.00493 -0.03619 -0.05935 -0.00197 0.00049 73 2PZ -0.00059 0.00279 0.01378 0.00106 -0.00015 74 3S -0.00156 0.04866 0.05328 -0.18821 0.28344 75 3PX 0.00036 0.00061 -0.00390 0.00084 0.00408 76 3PY 0.00195 -0.03681 -0.04916 0.00045 0.00297 77 3PZ -0.00007 0.00265 0.00732 0.00065 -0.00479 78 4XX 0.00011 -0.00016 0.00001 -0.01716 -0.00165 79 4YY -0.00023 -0.00012 0.00025 -0.01550 -0.00526 80 4ZZ 0.00014 -0.00078 -0.00199 -0.01720 -0.00155 81 4XY -0.00017 -0.00162 -0.00254 -0.00095 0.00184 82 4XZ 0.00001 -0.00031 -0.00110 -0.00087 0.00221 83 4YZ 0.00011 0.00123 0.00178 0.00108 -0.00202 84 10 C 1S 0.00280 0.01192 0.01495 0.01005 -0.01959 85 2S -0.00538 -0.02350 -0.02651 -0.01959 0.03093 86 2PX 0.00632 0.02590 0.05280 0.00333 -0.00747 87 2PY -0.00256 0.03152 0.05873 -0.06220 0.12851 88 2PZ -0.00441 -0.02255 -0.04427 -0.00196 0.00419 89 3S -0.00641 -0.07034 -0.07135 0.00743 0.01043 90 3PX 0.00361 0.02243 0.03188 0.00123 -0.00546 91 3PY -0.00078 0.00898 0.01737 -0.01339 0.04076 92 3PZ -0.00221 -0.01991 -0.02753 -0.00141 0.00469 93 4XX 0.00007 -0.00107 -0.00228 0.00213 -0.00499 94 4YY -0.00012 0.00654 0.00714 -0.00691 0.01194 95 4ZZ 0.00032 -0.00226 -0.00258 0.00191 -0.00471 96 4XY -0.00019 0.00353 0.00143 -0.00027 0.00034 97 4XZ 0.00010 0.00070 0.00284 0.00003 -0.00021 98 4YZ 0.00011 -0.00328 -0.00149 0.00016 -0.00014 99 11 H 1S 0.00062 -0.00710 -0.01833 -0.05232 0.10153 100 2S 0.00067 -0.01349 -0.02634 -0.00563 0.02059 101 12 H 1S 0.00156 -0.00866 -0.00364 0.00849 -0.02092 102 2S 0.00201 -0.00561 -0.00187 0.01082 -0.02313 103 13 H 1S 0.00112 -0.01313 -0.00817 0.00750 -0.01927 104 2S 0.00287 -0.01111 -0.00323 0.00827 -0.01896 105 14 H 1S 0.00054 -0.00553 -0.01301 -0.05287 0.10266 106 2S 0.00035 -0.01238 -0.01781 -0.00681 0.02188 107 15 C 1S 0.00002 0.00010 0.00086 -0.00054 0.00085 108 2S -0.00011 -0.00067 -0.00313 0.00146 -0.00316 109 2PX -0.00014 0.00114 -0.00343 0.00150 -0.00258 110 2PY 0.00006 -0.00163 0.00631 0.00098 -0.00132 111 2PZ 0.00013 0.00106 0.00330 -0.00051 0.00143 112 3S -0.00028 -0.00023 -0.00303 0.00214 -0.00368 113 3PX -0.00004 0.00044 -0.00209 -0.00085 0.00244 114 3PY 0.00009 0.00108 0.00436 0.00014 -0.00061 115 3PZ 0.00027 -0.00048 0.00068 -0.00081 0.00134 116 4XX 0.00004 -0.00008 -0.00033 -0.00030 0.00069 117 4YY -0.00001 0.00007 0.00029 0.00022 -0.00059 118 4ZZ 0.00002 0.00010 0.00030 -0.00012 0.00020 119 4XY 0.00001 -0.00008 0.00018 0.00013 0.00007 120 4XZ 0.00003 -0.00028 -0.00021 -0.00006 0.00001 121 4YZ 0.00001 0.00034 -0.00030 0.00009 -0.00026 122 16 C 1S 0.00033 0.00351 0.00299 -0.00111 0.00217 123 2S -0.00075 -0.00613 -0.00426 0.00181 -0.00414 124 2PX -0.00200 -0.01582 -0.02177 0.00869 -0.01777 125 2PY -0.00008 0.01298 0.01746 -0.00054 0.00136 126 2PZ -0.00168 -0.00547 -0.01239 0.00636 -0.01399 127 3S -0.00034 -0.02333 -0.02506 0.00590 -0.00783 128 3PX -0.00204 -0.01586 -0.01979 0.00658 -0.01730 129 3PY 0.00065 -0.00394 -0.00221 -0.00087 0.00302 130 3PZ -0.00043 -0.00445 -0.00895 0.00574 -0.00704 131 4XX -0.00009 0.00013 -0.00085 -0.00012 0.00019 132 4YY 0.00000 0.00115 0.00170 0.00005 0.00008 133 4ZZ 0.00010 -0.00051 -0.00047 -0.00043 0.00076 134 4XY -0.00002 -0.00129 -0.00010 0.00017 -0.00072 135 4XZ -0.00001 0.00029 -0.00036 0.00013 -0.00013 136 4YZ -0.00005 -0.00132 -0.00092 0.00020 -0.00039 137 17 C 1S 0.00025 -0.00157 -0.00290 -0.00252 0.00388 138 2S -0.00040 0.00237 0.00461 0.00480 -0.00790 139 2PX -0.00130 -0.00430 0.00196 0.00742 -0.02077 140 2PY 0.00016 -0.00874 -0.01590 0.00329 -0.00691 141 2PZ -0.00105 -0.00434 0.00488 0.00118 -0.00214 142 3S -0.00116 0.01882 0.02528 0.00752 -0.01862 143 3PX -0.00053 -0.00227 0.00329 0.00620 -0.00786 144 3PY 0.00013 -0.00882 -0.00983 0.00413 -0.00703 145 3PZ -0.00100 -0.00334 0.00171 0.00045 -0.00999 146 4XX -0.00003 -0.00027 0.00021 -0.00102 0.00157 147 4YY -0.00003 0.00011 0.00003 0.00005 -0.00062 148 4ZZ 0.00008 -0.00015 -0.00073 -0.00016 -0.00010 149 4XY 0.00010 0.00109 0.00139 -0.00019 0.00037 150 4XZ 0.00001 0.00042 0.00109 0.00002 -0.00007 151 4YZ 0.00008 0.00054 0.00106 -0.00076 0.00131 152 18 H 1S -0.00002 0.00047 0.00154 0.00010 0.00011 153 2S -0.00021 0.00052 0.00166 -0.00052 0.00168 154 19 H 1S 0.00033 -0.00755 -0.00513 -0.00055 0.00176 155 2S 0.00100 -0.00284 0.00157 -0.00210 0.00548 156 20 H 1S 0.00012 -0.00200 -0.00899 0.00421 -0.00921 157 2S 0.00006 -0.00474 -0.01453 0.00015 -0.00447 158 21 H 1S 0.00016 -0.00109 -0.00100 -0.00114 0.00218 159 2S 0.00049 -0.00069 -0.00061 -0.00345 0.00716 160 22 O 1S -0.00003 0.00034 0.00124 0.00044 -0.00157 161 2S -0.00002 -0.00088 -0.00302 -0.00137 0.00300 162 2PX 0.00051 -0.00065 -0.00815 -0.00296 0.01007 163 2PY -0.00004 0.00349 0.00103 -0.00165 -0.00188 164 2PZ 0.00067 0.00569 -0.00002 0.00003 -0.00152 165 3S 0.00034 -0.00296 -0.00582 -0.00054 0.01055 166 3PX 0.00055 -0.00011 -0.00565 -0.00206 0.00958 167 3PY -0.00006 0.00390 0.00233 -0.00172 -0.00105 168 3PZ 0.00055 0.00487 -0.00050 -0.00059 -0.00081 169 4XX -0.00003 -0.00010 0.00025 0.00012 -0.00090 170 4YY -0.00002 0.00003 -0.00002 -0.00010 -0.00042 171 4ZZ 0.00001 0.00005 -0.00007 -0.00034 -0.00011 172 4XY -0.00002 -0.00015 -0.00003 0.00009 -0.00065 173 4XZ 0.00000 -0.00001 0.00015 -0.00013 -0.00010 174 4YZ -0.00001 0.00004 0.00035 -0.00005 0.00045 175 23 O 1S -0.00011 0.00125 -0.00309 0.00015 0.00042 176 2S 0.00026 -0.00261 0.00678 -0.00021 -0.00070 177 2PX 0.00025 -0.00526 -0.00002 -0.00393 0.00729 178 2PY -0.00032 0.00239 -0.01304 -0.00083 -0.00074 179 2PZ 0.00033 -0.00184 0.00161 -0.00361 0.00759 180 3S -0.00033 -0.00517 0.01142 -0.00062 -0.00499 181 3PX 0.00012 -0.00310 0.00016 -0.00366 0.00588 182 3PY -0.00035 0.00102 -0.00824 -0.00033 -0.00159 183 3PZ 0.00054 0.00062 0.00427 -0.00369 0.00831 184 4XX -0.00002 -0.00048 -0.00078 0.00027 -0.00037 185 4YY 0.00002 0.00063 -0.00041 0.00008 0.00010 186 4ZZ 0.00008 0.00014 0.00015 -0.00004 0.00041 187 4XY -0.00001 -0.00034 -0.00006 -0.00015 0.00024 188 4XZ 0.00001 0.00032 -0.00008 0.00001 0.00003 189 4YZ 0.00001 -0.00055 -0.00024 0.00000 0.00006 71 72 73 74 75 71 2PX 0.39946 72 2PY 0.00273 0.38112 73 2PZ 0.00826 -0.00399 0.40015 74 3S -0.02740 -0.00449 0.02951 0.31661 75 3PX 0.18488 0.00135 -0.00023 -0.01343 0.08895 76 3PY 0.00883 0.17478 -0.00087 -0.00454 0.00399 77 3PZ -0.00273 -0.00166 0.17903 0.01442 -0.00470 78 4XX 0.01424 0.00838 0.01103 0.00061 0.00654 79 4YY -0.00118 -0.01525 0.00027 -0.00513 -0.00060 80 4ZZ -0.00941 0.01006 -0.01441 -0.00144 -0.00411 81 4XY 0.01373 0.00047 0.00100 0.00145 0.00647 82 4XZ 0.01148 0.00052 -0.00893 0.00055 0.00513 83 4YZ 0.00121 -0.00054 0.01458 -0.00172 0.00046 84 10 C 1S 0.00333 0.06220 -0.00194 0.00743 0.00123 85 2S -0.00747 -0.12851 0.00415 0.01043 -0.00546 86 2PX 0.00232 0.00261 -0.00518 -0.00700 -0.00955 87 2PY -0.00259 -0.31517 -0.00039 0.12405 0.00030 88 2PZ -0.00518 0.00030 0.00448 0.00174 0.00001 89 3S -0.00698 -0.12405 0.00171 -0.02347 -0.00318 90 3PX -0.00955 -0.00029 0.00000 -0.00318 -0.00936 91 3PY 0.01499 -0.14739 -0.00996 0.02728 0.00758 92 3PZ 0.00257 0.00425 -0.00656 0.00286 0.00270 93 4XX -0.00014 0.00739 -0.00084 -0.00733 -0.00053 94 4YY 0.00050 -0.00832 -0.00006 0.01334 0.00060 95 4ZZ 0.00084 0.00779 -0.00005 -0.00345 0.00042 96 4XY 0.01106 -0.00012 0.00061 0.00013 0.00558 97 4XZ -0.00040 -0.00087 0.00033 0.00019 -0.00054 98 4YZ 0.00058 -0.00014 0.01102 -0.00029 0.00002 99 11 H 1S -0.05696 0.09048 -0.24608 0.07881 -0.02310 100 2S -0.05726 0.07749 -0.22659 -0.00345 -0.02448 101 12 H 1S -0.02233 0.02680 -0.00813 -0.03330 -0.01771 102 2S -0.03250 0.05106 -0.01877 -0.03855 -0.02211 103 13 H 1S 0.00768 0.02963 0.02138 -0.02028 0.00205 104 2S 0.02008 0.05420 0.03578 -0.01039 0.00787 105 14 H 1S 0.24468 0.08048 0.06957 0.08698 0.11387 106 2S 0.21795 0.06586 0.06415 0.00976 0.09997 107 15 C 1S -0.00145 0.00079 0.00008 0.00408 -0.00122 108 2S 0.00494 -0.00162 -0.00043 -0.01164 0.00217 109 2PX 0.00379 -0.00213 0.00052 -0.01698 0.00154 110 2PY 0.00601 -0.00249 0.00262 -0.00749 0.00584 111 2PZ -0.00241 0.00040 -0.00197 0.00015 -0.00060 112 3S 0.00726 -0.00446 -0.00090 -0.01289 0.00265 113 3PX -0.00254 -0.00088 0.00502 0.00460 -0.00042 114 3PY 0.00593 -0.00186 0.00317 0.00563 0.00172 115 3PZ -0.00148 0.00003 0.00105 0.00581 0.00013 116 4XX -0.00092 -0.00011 0.00026 0.00219 0.00008 117 4YY 0.00083 0.00006 -0.00003 -0.00108 -0.00010 118 4ZZ -0.00015 0.00007 -0.00029 -0.00024 0.00010 119 4XY -0.00021 0.00007 -0.00022 -0.00194 0.00061 120 4XZ -0.00004 0.00004 0.00048 0.00198 -0.00010 121 4YZ -0.00002 0.00008 0.00009 0.00025 -0.00042 122 16 C 1S -0.00249 -0.00146 0.00247 0.00506 -0.00016 123 2S 0.00431 0.00201 -0.00326 -0.00646 -0.00019 124 2PX 0.02088 0.00592 -0.01050 -0.06641 0.00534 125 2PY 0.00079 0.00077 -0.00034 0.01066 0.00062 126 2PZ 0.01474 0.00442 -0.01052 -0.04808 -0.00110 127 3S 0.01471 0.00700 -0.01729 -0.02350 0.00234 128 3PX 0.01932 0.00217 -0.01183 -0.04976 0.00345 129 3PY 0.00355 0.00163 0.00358 0.01821 0.00167 130 3PZ 0.00955 0.00872 -0.00538 -0.03325 0.00066 131 4XX -0.00068 -0.00028 -0.00014 -0.00132 -0.00064 132 4YY 0.00046 -0.00026 0.00027 -0.00051 0.00060 133 4ZZ -0.00081 -0.00015 0.00080 0.00260 -0.00021 134 4XY 0.00117 -0.00033 0.00008 -0.00093 0.00002 135 4XZ -0.00001 0.00030 0.00001 -0.00190 0.00029 136 4YZ 0.00086 0.00029 -0.00017 -0.00113 0.00053 137 17 C 1S -0.00833 0.00134 -0.00374 0.01272 -0.00698 138 2S 0.01838 -0.00288 0.00642 -0.02731 0.01248 139 2PX 0.02875 -0.00193 0.00451 -0.02702 0.00067 140 2PY 0.01257 -0.00484 0.00858 -0.02354 0.00632 141 2PZ 0.00752 0.00437 -0.00896 -0.01481 0.00750 142 3S 0.03651 -0.00836 0.02678 -0.03286 0.01725 143 3PX 0.01116 0.00189 0.00121 -0.01696 -0.00039 144 3PY 0.02234 -0.00381 0.01031 -0.01115 0.00820 145 3PZ 0.01893 0.00287 -0.00721 -0.01682 0.00773 146 4XX -0.00369 0.00007 -0.00053 0.00053 -0.00120 147 4YY 0.00094 -0.00025 -0.00026 0.00010 -0.00021 148 4ZZ 0.00063 -0.00044 0.00031 0.00097 0.00054 149 4XY -0.00065 -0.00021 0.00053 0.00252 -0.00016 150 4XZ -0.00012 -0.00013 0.00085 0.00241 -0.00067 151 4YZ -0.00182 -0.00009 -0.00048 0.00406 -0.00018 152 18 H 1S 0.00003 0.00019 -0.00255 -0.00592 0.00052 153 2S -0.00246 0.00261 -0.00161 -0.00469 -0.00073 154 19 H 1S -0.00018 0.00124 0.00333 0.00836 0.00246 155 2S -0.00031 0.00297 0.01127 0.02174 0.00374 156 20 H 1S 0.01301 -0.00258 0.00493 -0.02191 0.00374 157 2S -0.00105 0.00321 -0.01332 -0.01600 -0.00226 158 21 H 1S -0.00313 -0.00017 0.00208 0.01395 -0.00034 159 2S -0.01062 0.00033 0.00672 0.03206 -0.00215 160 22 O 1S 0.00371 -0.00109 0.00111 -0.00155 0.00042 161 2S -0.00679 0.00234 -0.00124 -0.00300 0.00191 162 2PX -0.01532 0.00093 -0.00048 0.01345 0.00446 163 2PY -0.00018 0.00206 0.00205 0.03549 -0.01304 164 2PZ -0.00340 -0.00211 0.00841 0.03277 -0.00617 165 3S -0.02854 0.00687 -0.01184 0.01108 -0.01174 166 3PX -0.01531 -0.00032 -0.00167 0.01576 -0.00005 167 3PY 0.00127 0.00053 0.00238 0.02546 -0.00761 168 3PZ -0.00060 -0.00217 0.00828 0.02361 -0.00192 169 4XX 0.00191 -0.00015 0.00081 -0.00072 0.00083 170 4YY 0.00058 -0.00020 0.00036 -0.00274 0.00091 171 4ZZ 0.00008 0.00015 0.00070 -0.00033 0.00005 172 4XY 0.00087 -0.00031 0.00007 -0.00088 -0.00015 173 4XZ 0.00037 -0.00003 0.00006 0.00093 -0.00011 174 4YZ -0.00045 0.00006 -0.00042 -0.00078 0.00027 175 23 O 1S -0.00037 0.00041 -0.00059 -0.00489 0.00124 176 2S 0.00066 -0.00025 0.00108 0.01225 -0.00373 177 2PX -0.00858 -0.00459 0.00520 0.03591 -0.00296 178 2PY -0.00008 -0.00242 0.00214 0.01186 -0.00708 179 2PZ -0.00808 -0.00167 0.00525 0.03074 0.00084 180 3S 0.00698 -0.00506 0.00339 0.01358 -0.00142 181 3PX -0.00780 -0.00547 0.00518 0.02874 -0.00213 182 3PY 0.00074 -0.00191 0.00125 0.00690 -0.00480 183 3PZ -0.00906 -0.00125 0.00447 0.03048 -0.00031 184 4XX 0.00026 0.00051 -0.00048 -0.00160 -0.00004 185 4YY -0.00004 0.00005 -0.00014 0.00021 -0.00025 186 4ZZ -0.00041 0.00037 0.00005 0.00074 0.00005 187 4XY -0.00029 -0.00001 0.00011 0.00152 -0.00010 188 4XZ 0.00002 0.00014 0.00009 -0.00053 0.00008 189 4YZ 0.00011 0.00004 0.00009 0.00006 0.00024 76 77 78 79 80 76 3PY 0.08740 77 3PZ -0.00054 0.08364 78 4XX 0.00340 0.00441 0.00161 79 4YY -0.00600 0.00025 -0.00038 0.00123 80 4ZZ 0.00421 -0.00604 -0.00066 -0.00029 0.00156 81 4XY 0.00089 0.00022 0.00053 -0.00020 -0.00031 82 4XZ 0.00077 -0.00403 0.00012 -0.00003 -0.00001 83 4YZ -0.00034 0.00672 0.00036 0.00016 -0.00052 84 10 C 1S 0.01339 -0.00140 0.00213 -0.00691 0.00191 85 2S -0.04076 0.00468 -0.00499 0.01194 -0.00471 86 2PX -0.01498 0.00255 -0.00014 0.00050 0.00083 87 2PY -0.14739 -0.00429 -0.00739 0.00832 -0.00779 88 2PZ 0.00991 -0.00657 -0.00084 -0.00005 -0.00006 89 3S -0.02728 0.00286 -0.00733 0.01334 -0.00345 90 3PX -0.00757 0.00269 -0.00053 0.00060 0.00042 91 3PY -0.06679 -0.00692 -0.00364 0.00464 -0.00364 92 3PZ 0.00690 -0.00628 -0.00072 -0.00028 0.00061 93 4XX 0.00364 -0.00072 0.00003 -0.00009 0.00031 94 4YY -0.00464 -0.00028 -0.00009 -0.00007 -0.00023 95 4ZZ 0.00364 0.00062 0.00031 -0.00023 0.00014 96 4XY 0.00026 -0.00008 0.00041 -0.00008 -0.00029 97 4XZ -0.00122 0.00054 0.00002 0.00008 -0.00004 98 4YZ 0.00018 0.00516 0.00030 0.00007 -0.00041 99 11 H 1S 0.04113 -0.11025 -0.00783 -0.00511 0.01314 100 2S 0.03436 -0.09887 -0.00873 -0.00337 0.01364 101 12 H 1S 0.01206 -0.00087 -0.00159 0.00270 0.00160 102 2S 0.01847 -0.00801 -0.00110 -0.00044 0.00324 103 13 H 1S 0.01691 0.01670 0.00168 0.00190 -0.00097 104 2S 0.02234 0.02287 0.00396 -0.00145 -0.00102 105 14 H 1S 0.04155 0.02496 0.01312 -0.00578 -0.00705 106 2S 0.03170 0.02283 0.01314 -0.00444 -0.00741 107 15 C 1S 0.00091 0.00032 -0.00031 0.00000 0.00011 108 2S -0.00357 -0.00058 0.00073 -0.00023 -0.00036 109 2PX -0.00551 -0.00192 0.00097 -0.00021 -0.00065 110 2PY -0.00294 0.00000 0.00138 -0.00013 -0.00087 111 2PZ 0.00067 -0.00483 -0.00043 0.00010 0.00016 112 3S -0.00542 -0.00071 0.00106 -0.00024 -0.00076 113 3PX 0.00044 0.00326 0.00011 0.00020 -0.00032 114 3PY -0.00378 0.00148 0.00129 -0.00032 -0.00110 115 3PZ 0.00114 0.00193 -0.00064 0.00019 0.00051 116 4XX 0.00031 0.00111 -0.00020 0.00009 0.00017 117 4YY -0.00016 -0.00035 0.00015 -0.00006 -0.00011 118 4ZZ 0.00011 -0.00077 -0.00003 0.00001 -0.00001 119 4XY 0.00048 0.00010 -0.00004 0.00004 0.00009 120 4XZ 0.00035 0.00125 -0.00006 0.00001 0.00008 121 4YZ 0.00011 0.00107 -0.00010 0.00003 0.00009 122 16 C 1S -0.00059 0.00228 -0.00015 0.00001 -0.00016 123 2S -0.00053 -0.00321 0.00025 -0.00008 0.00035 124 2PX -0.00025 -0.01257 0.00239 -0.00133 -0.00044 125 2PY 0.00522 -0.00324 -0.00105 0.00075 0.00031 126 2PZ -0.00525 -0.01129 0.00074 -0.00048 -0.00004 127 3S 0.00615 -0.01200 0.00063 -0.00002 -0.00020 128 3PX -0.00336 -0.01094 0.00100 -0.00067 0.00017 129 3PY 0.00512 0.00281 0.00021 0.00047 -0.00081 130 3PZ 0.00081 -0.00581 0.00096 -0.00066 -0.00019 131 4XX -0.00024 -0.00021 -0.00006 0.00003 -0.00002 132 4YY -0.00012 -0.00002 0.00007 -0.00001 -0.00003 133 4ZZ 0.00006 0.00076 -0.00007 0.00001 0.00003 134 4XY -0.00104 0.00008 0.00035 -0.00013 -0.00023 135 4XZ 0.00101 -0.00045 -0.00009 0.00005 0.00006 136 4YZ -0.00020 -0.00033 0.00034 -0.00013 -0.00018 137 17 C 1S 0.00303 -0.00322 -0.00136 0.00003 0.00050 138 2S -0.00508 0.00393 0.00219 -0.00022 -0.00107 139 2PX -0.01965 0.00521 0.00744 -0.00284 -0.00457 140 2PY -0.00941 0.00968 0.00215 -0.00071 -0.00135 141 2PZ -0.00327 -0.01192 0.00482 -0.00169 -0.00251 142 3S -0.01615 0.01052 0.00463 -0.00125 -0.00270 143 3PX -0.01069 0.00266 0.00475 -0.00209 -0.00276 144 3PY -0.00503 0.00539 0.00286 -0.00033 -0.00257 145 3PZ -0.00599 -0.00719 0.00364 -0.00131 -0.00177 146 4XX -0.00009 -0.00164 0.00008 -0.00006 -0.00011 147 4YY -0.00016 -0.00010 -0.00005 0.00005 0.00000 148 4ZZ 0.00021 0.00151 -0.00012 0.00008 0.00012 149 4XY -0.00030 0.00096 0.00002 0.00005 -0.00006 150 4XZ -0.00049 -0.00008 0.00026 -0.00009 -0.00026 151 4YZ 0.00080 -0.00020 -0.00012 0.00007 0.00005 152 18 H 1S -0.00053 -0.00587 0.00010 -0.00005 -0.00018 153 2S 0.00162 -0.00808 0.00038 -0.00008 -0.00057 154 19 H 1S 0.00016 0.00378 0.00117 -0.00054 -0.00040 155 2S 0.00074 0.00922 0.00199 -0.00065 -0.00129 156 20 H 1S -0.00556 0.01039 -0.00003 0.00008 0.00030 157 2S 0.00098 0.00217 -0.00259 0.00051 0.00254 158 21 H 1S 0.00267 0.00685 -0.00083 0.00030 0.00070 159 2S 0.00668 0.01309 -0.00196 0.00080 0.00139 160 22 O 1S -0.00367 -0.00071 0.00051 -0.00008 -0.00048 161 2S 0.00817 0.00098 -0.00101 0.00029 0.00113 162 2PX 0.01165 0.01573 -0.00386 0.00161 0.00363 163 2PY 0.00112 0.00288 -0.00036 -0.00047 -0.00057 164 2PZ 0.00408 0.03342 -0.00241 0.00108 0.00234 165 3S 0.01352 -0.00006 -0.00312 0.00022 0.00269 166 3PX 0.00814 0.01214 -0.00319 0.00123 0.00273 167 3PY 0.00040 0.00168 -0.00004 -0.00027 -0.00060 168 3PZ 0.00475 0.02472 -0.00227 0.00116 0.00196 169 4XX -0.00053 0.00058 0.00032 -0.00008 -0.00019 170 4YY -0.00032 -0.00001 0.00003 0.00004 0.00003 171 4ZZ 0.00009 -0.00031 -0.00004 0.00002 -0.00001 172 4XY -0.00069 -0.00047 0.00017 -0.00006 -0.00016 173 4XZ -0.00013 -0.00010 0.00010 -0.00002 -0.00010 174 4YZ 0.00010 -0.00133 0.00000 0.00001 -0.00003 175 23 O 1S 0.00170 -0.00039 -0.00013 0.00003 0.00011 176 2S -0.00436 0.00091 0.00034 -0.00012 -0.00034 177 2PX -0.00523 0.00687 -0.00105 0.00047 0.00047 178 2PY -0.00815 0.00424 0.00003 -0.00019 -0.00049 179 2PZ 0.00401 0.00183 -0.00118 0.00025 0.00073 180 3S -0.00753 0.00147 0.00070 -0.00016 -0.00058 181 3PX -0.00358 0.00617 -0.00108 0.00051 0.00048 182 3PY -0.00664 0.00280 0.00013 -0.00027 -0.00030 183 3PZ 0.00306 0.00229 -0.00099 0.00025 0.00052 184 4XX 0.00025 -0.00035 0.00000 -0.00003 0.00005 185 4YY -0.00046 0.00005 0.00003 -0.00003 -0.00003 186 4ZZ 0.00043 0.00006 0.00003 0.00000 -0.00004 187 4XY -0.00002 0.00013 -0.00007 0.00004 0.00004 188 4XZ 0.00030 0.00008 -0.00001 0.00001 0.00001 189 4YZ 0.00008 -0.00010 0.00005 -0.00003 -0.00001 81 82 83 84 85 81 4XY 0.00089 82 4XZ 0.00040 0.00065 83 4YZ -0.00001 -0.00032 0.00095 84 10 C 1S 0.00027 0.00003 -0.00016 2.05093 85 2S -0.00034 -0.00021 0.00014 -0.05356 0.30675 86 2PX -0.01106 -0.00041 -0.00058 -0.00216 0.00247 87 2PY -0.00012 0.00087 -0.00013 0.00197 -0.00049 88 2PZ -0.00061 0.00033 -0.01102 0.00106 -0.00015 89 3S -0.00013 0.00019 0.00030 -0.18821 0.28344 90 3PX -0.00558 -0.00055 -0.00002 0.00084 0.00408 91 3PY 0.00026 0.00122 0.00018 -0.00045 -0.00297 92 3PZ 0.00008 0.00054 -0.00516 0.00065 -0.00480 93 4XX -0.00041 0.00002 -0.00030 -0.01716 -0.00165 94 4YY 0.00008 0.00008 -0.00007 -0.01550 -0.00526 95 4ZZ 0.00029 -0.00004 0.00041 -0.01720 -0.00155 96 4XY 0.00073 0.00033 0.00011 0.00095 -0.00184 97 4XZ -0.00033 -0.00005 0.00025 -0.00087 0.00221 98 4YZ 0.00011 -0.00025 0.00079 -0.00108 0.00202 99 11 H 1S -0.00170 0.00470 -0.01047 0.00750 -0.01927 100 2S -0.00232 0.00364 -0.00946 0.00828 -0.01896 101 12 H 1S -0.00756 -0.00078 -0.00233 -0.05287 0.10266 102 2S -0.00705 -0.00066 -0.00265 -0.00681 0.02188 103 13 H 1S 0.00208 -0.00076 0.00760 -0.05232 0.10153 104 2S 0.00260 -0.00070 0.00746 -0.00563 0.02059 105 14 H 1S 0.00990 0.00626 0.00220 0.00849 -0.02092 106 2S 0.00889 0.00503 0.00252 0.01082 -0.02314 107 15 C 1S 0.00001 -0.00012 0.00000 -0.00054 0.00085 108 2S 0.00000 0.00023 -0.00009 0.00146 -0.00316 109 2PX 0.00000 0.00023 -0.00020 0.00150 -0.00258 110 2PY 0.00032 0.00014 0.00001 -0.00098 0.00131 111 2PZ -0.00004 -0.00011 -0.00009 -0.00051 0.00143 112 3S -0.00002 0.00033 -0.00014 0.00214 -0.00368 113 3PX -0.00003 -0.00014 -0.00003 -0.00085 0.00244 114 3PY 0.00037 0.00001 0.00000 -0.00014 0.00061 115 3PZ 0.00001 -0.00010 0.00010 -0.00081 0.00134 116 4XX 0.00000 -0.00003 0.00004 -0.00030 0.00069 117 4YY 0.00001 0.00003 -0.00001 0.00022 -0.00059 118 4ZZ -0.00001 -0.00002 -0.00002 -0.00012 0.00020 119 4XY -0.00002 0.00003 0.00001 -0.00013 -0.00007 120 4XZ 0.00001 -0.00001 0.00004 -0.00006 0.00001 121 4YZ 0.00000 0.00001 0.00003 -0.00009 0.00026 122 16 C 1S -0.00002 -0.00023 0.00005 -0.00252 0.00388 123 2S -0.00012 0.00039 -0.00009 0.00480 -0.00790 124 2PX 0.00015 0.00156 -0.00041 0.00742 -0.02077 125 2PY 0.00039 0.00014 0.00071 -0.00329 0.00691 126 2PZ 0.00053 0.00103 -0.00021 0.00118 -0.00214 127 3S -0.00068 0.00133 -0.00091 0.00751 -0.01862 128 3PX 0.00054 0.00122 -0.00033 0.00620 -0.00786 129 3PY 0.00060 -0.00003 0.00057 -0.00413 0.00703 130 3PZ -0.00011 0.00086 -0.00004 0.00045 -0.00999 131 4XX 0.00007 -0.00001 -0.00002 -0.00102 0.00157 132 4YY -0.00001 0.00003 0.00003 0.00005 -0.00062 133 4ZZ -0.00004 -0.00007 0.00001 -0.00016 -0.00009 134 4XY 0.00004 0.00002 -0.00005 0.00019 -0.00037 135 4XZ 0.00000 0.00002 0.00000 0.00002 -0.00007 136 4YZ -0.00001 0.00002 -0.00007 0.00076 -0.00131 137 17 C 1S -0.00038 -0.00042 -0.00008 -0.00111 0.00217 138 2S 0.00071 0.00107 0.00035 0.00181 -0.00414 139 2PX 0.00066 0.00081 -0.00036 0.00869 -0.01777 140 2PY 0.00040 0.00036 -0.00022 0.00054 -0.00136 141 2PZ 0.00003 -0.00008 -0.00084 0.00636 -0.01399 142 3S 0.00136 0.00062 0.00098 0.00591 -0.00784 143 3PX 0.00007 0.00061 -0.00028 0.00658 -0.01730 144 3PY 0.00068 0.00055 0.00030 0.00087 -0.00302 145 3PZ 0.00051 0.00031 -0.00062 0.00573 -0.00704 146 4XX -0.00012 -0.00013 -0.00010 -0.00012 0.00019 147 4YY 0.00001 0.00004 0.00003 0.00005 0.00008 148 4ZZ 0.00004 0.00001 0.00002 -0.00043 0.00076 149 4XY -0.00003 -0.00005 0.00003 -0.00017 0.00072 150 4XZ -0.00001 -0.00010 -0.00002 0.00013 -0.00013 151 4YZ -0.00007 -0.00011 -0.00001 -0.00020 0.00039 152 18 H 1S -0.00003 0.00000 -0.00018 0.00010 0.00011 153 2S -0.00004 -0.00012 -0.00030 -0.00052 0.00168 154 19 H 1S -0.00033 -0.00018 -0.00017 0.00421 -0.00921 155 2S 0.00003 -0.00048 0.00043 0.00015 -0.00447 156 20 H 1S 0.00049 0.00093 0.00025 -0.00055 0.00177 157 2S -0.00004 0.00077 -0.00041 -0.00210 0.00548 158 21 H 1S 0.00000 -0.00015 0.00026 -0.00114 0.00218 159 2S -0.00004 -0.00051 0.00047 -0.00344 0.00716 160 22 O 1S 0.00014 0.00004 -0.00009 0.00015 0.00042 161 2S -0.00024 0.00001 0.00023 -0.00021 -0.00070 162 2PX -0.00018 -0.00019 0.00050 -0.00393 0.00729 163 2PY 0.00002 -0.00045 0.00027 0.00083 0.00074 164 2PZ 0.00008 -0.00013 0.00117 -0.00361 0.00759 165 3S -0.00112 -0.00009 0.00005 -0.00063 -0.00499 166 3PX -0.00027 -0.00016 0.00031 -0.00366 0.00589 167 3PY 0.00008 -0.00037 0.00016 0.00033 0.00159 168 3PZ 0.00018 -0.00011 0.00101 -0.00368 0.00831 169 4XX 0.00006 0.00002 0.00002 0.00027 -0.00037 170 4YY 0.00001 0.00002 0.00002 0.00008 0.00010 171 4ZZ 0.00001 -0.00003 0.00001 -0.00004 0.00041 172 4XY 0.00001 0.00001 -0.00002 0.00015 -0.00024 173 4XZ 0.00001 -0.00002 -0.00002 0.00001 0.00003 174 4YZ -0.00002 0.00000 -0.00003 0.00000 -0.00006 175 23 O 1S -0.00017 0.00006 -0.00003 0.00044 -0.00157 176 2S 0.00034 -0.00013 -0.00002 -0.00137 0.00300 177 2PX 0.00025 -0.00064 0.00013 -0.00296 0.01007 178 2PY 0.00005 -0.00020 -0.00009 0.00165 0.00188 179 2PZ -0.00016 -0.00038 0.00034 0.00004 -0.00152 180 3S 0.00126 -0.00016 0.00041 -0.00054 0.01055 181 3PX 0.00023 -0.00058 0.00025 -0.00206 0.00959 182 3PY 0.00013 -0.00013 -0.00005 0.00172 0.00105 183 3PZ -0.00030 -0.00046 0.00017 -0.00059 -0.00081 184 4XX -0.00004 0.00004 -0.00003 0.00012 -0.00090 185 4YY -0.00002 0.00001 -0.00003 -0.00010 -0.00042 186 4ZZ -0.00003 -0.00002 -0.00004 -0.00034 -0.00011 187 4XY 0.00002 -0.00002 0.00001 -0.00009 0.00065 188 4XZ -0.00001 0.00001 0.00001 -0.00013 -0.00010 189 4YZ -0.00001 0.00001 -0.00001 0.00005 -0.00045 86 87 88 89 90 86 2PX 0.39946 87 2PY -0.00273 0.38112 88 2PZ 0.00826 0.00398 0.40015 89 3S -0.02739 0.00449 0.02952 0.31659 90 3PX 0.18488 -0.00135 -0.00023 -0.01342 0.08894 91 3PY -0.00883 0.17478 0.00087 0.00454 -0.00399 92 3PZ -0.00274 0.00166 0.17903 0.01441 -0.00470 93 4XX 0.01425 -0.00838 0.01102 0.00061 0.00655 94 4YY -0.00118 0.01525 0.00028 -0.00513 -0.00060 95 4ZZ -0.00941 -0.01006 -0.01441 -0.00144 -0.00412 96 4XY -0.01373 0.00047 -0.00100 -0.00145 -0.00648 97 4XZ 0.01147 -0.00052 -0.00894 0.00055 0.00512 98 4YZ -0.00121 -0.00052 -0.01458 0.00172 -0.00046 99 11 H 1S 0.00768 -0.02963 0.02137 -0.02030 0.00206 100 2S 0.02007 -0.05421 0.03577 -0.01041 0.00787 101 12 H 1S 0.24470 -0.08048 0.06948 0.08698 0.11388 102 2S 0.21797 -0.06587 0.06408 0.00977 0.09998 103 13 H 1S -0.05702 -0.09041 -0.24610 0.07881 -0.02312 104 2S -0.05731 -0.07742 -0.22660 -0.00345 -0.02450 105 14 H 1S -0.02233 -0.02680 -0.00814 -0.03329 -0.01772 106 2S -0.03249 -0.05106 -0.01880 -0.03854 -0.02212 107 15 C 1S -0.00145 -0.00079 0.00008 0.00408 -0.00122 108 2S 0.00494 0.00162 -0.00042 -0.01164 0.00217 109 2PX 0.00379 0.00213 0.00053 -0.01697 0.00153 110 2PY -0.00601 -0.00249 -0.00263 0.00749 -0.00584 111 2PZ -0.00241 -0.00040 -0.00197 0.00015 -0.00061 112 3S 0.00725 0.00446 -0.00090 -0.01288 0.00264 113 3PX -0.00254 0.00088 0.00502 0.00460 -0.00042 114 3PY -0.00593 -0.00186 -0.00317 -0.00564 -0.00172 115 3PZ -0.00148 -0.00003 0.00105 0.00580 0.00013 116 4XX -0.00092 0.00011 0.00026 0.00219 0.00009 117 4YY 0.00083 -0.00006 -0.00003 -0.00108 -0.00010 118 4ZZ -0.00015 -0.00007 -0.00029 -0.00024 0.00010 119 4XY 0.00021 0.00007 0.00022 0.00194 -0.00061 120 4XZ -0.00004 -0.00004 0.00048 0.00197 -0.00010 121 4YZ 0.00002 0.00008 -0.00009 -0.00025 0.00042 122 16 C 1S -0.00833 -0.00134 -0.00374 0.01271 -0.00698 123 2S 0.01838 0.00289 0.00643 -0.02730 0.01247 124 2PX 0.02875 0.00193 0.00451 -0.02699 0.00066 125 2PY -0.01257 -0.00483 -0.00858 0.02355 -0.00632 126 2PZ 0.00752 -0.00437 -0.00897 -0.01478 0.00748 127 3S 0.03650 0.00836 0.02679 -0.03282 0.01724 128 3PX 0.01116 -0.00189 0.00121 -0.01693 -0.00040 129 3PY -0.02235 -0.00382 -0.01032 0.01114 -0.00820 130 3PZ 0.01892 -0.00286 -0.00720 -0.01680 0.00772 131 4XX -0.00369 -0.00007 -0.00053 0.00053 -0.00120 132 4YY 0.00094 0.00025 -0.00026 0.00010 -0.00021 133 4ZZ 0.00063 0.00044 0.00031 0.00097 0.00054 134 4XY 0.00065 -0.00021 -0.00053 -0.00252 0.00016 135 4XZ -0.00012 0.00013 0.00085 0.00241 -0.00067 136 4YZ 0.00182 -0.00009 0.00048 -0.00406 0.00018 137 17 C 1S -0.00250 0.00146 0.00247 0.00507 -0.00016 138 2S 0.00432 -0.00201 -0.00326 -0.00647 -0.00019 139 2PX 0.02088 -0.00592 -0.01050 -0.06638 0.00532 140 2PY -0.00080 0.00077 0.00034 -0.01066 -0.00062 141 2PZ 0.01473 -0.00442 -0.01052 -0.04804 -0.00112 142 3S 0.01472 -0.00700 -0.01728 -0.02350 0.00234 143 3PX 0.01932 -0.00217 -0.01183 -0.04973 0.00344 144 3PY -0.00355 0.00163 -0.00358 -0.01821 -0.00168 145 3PZ 0.00954 -0.00872 -0.00538 -0.03322 0.00065 146 4XX -0.00068 0.00028 -0.00014 -0.00132 -0.00064 147 4YY 0.00046 0.00026 0.00027 -0.00051 0.00060 148 4ZZ -0.00081 0.00015 0.00080 0.00260 -0.00021 149 4XY -0.00117 -0.00033 -0.00008 0.00093 -0.00002 150 4XZ -0.00001 -0.00030 0.00001 -0.00190 0.00029 151 4YZ -0.00086 0.00029 0.00017 0.00113 -0.00053 152 18 H 1S 0.00003 -0.00019 -0.00255 -0.00591 0.00051 153 2S -0.00246 -0.00261 -0.00161 -0.00467 -0.00074 154 19 H 1S 0.01301 0.00258 0.00493 -0.02192 0.00374 155 2S -0.00105 -0.00321 -0.01332 -0.01602 -0.00225 156 20 H 1S -0.00018 -0.00125 0.00333 0.00835 0.00247 157 2S -0.00031 -0.00297 0.01127 0.02172 0.00375 158 21 H 1S -0.00312 0.00017 0.00208 0.01394 -0.00033 159 2S -0.01062 -0.00033 0.00671 0.03202 -0.00213 160 22 O 1S -0.00037 -0.00041 -0.00059 -0.00489 0.00123 161 2S 0.00066 0.00025 0.00108 0.01225 -0.00373 162 2PX -0.00858 0.00459 0.00520 0.03588 -0.00293 163 2PY 0.00008 -0.00242 -0.00214 -0.01186 0.00707 164 2PZ -0.00807 0.00167 0.00525 0.03070 0.00086 165 3S 0.00698 0.00506 0.00339 0.01359 -0.00142 166 3PX -0.00780 0.00547 0.00518 0.02871 -0.00211 167 3PY -0.00074 -0.00192 -0.00125 -0.00690 0.00480 168 3PZ -0.00905 0.00125 0.00447 0.03045 -0.00029 169 4XX 0.00026 -0.00051 -0.00048 -0.00159 -0.00004 170 4YY -0.00004 -0.00005 -0.00014 0.00021 -0.00025 171 4ZZ -0.00041 -0.00037 0.00005 0.00074 0.00005 172 4XY 0.00029 -0.00001 -0.00011 -0.00151 0.00009 173 4XZ 0.00002 -0.00014 0.00009 -0.00053 0.00008 174 4YZ -0.00011 0.00004 -0.00009 -0.00005 -0.00024 175 23 O 1S 0.00371 0.00109 0.00111 -0.00155 0.00042 176 2S -0.00679 -0.00234 -0.00124 -0.00300 0.00191 177 2PX -0.01532 -0.00092 -0.00048 0.01341 0.00448 178 2PY 0.00018 0.00206 -0.00204 -0.03549 0.01304 179 2PZ -0.00340 0.00211 0.00841 0.03271 -0.00613 180 3S -0.02854 -0.00687 -0.01185 0.01107 -0.01173 181 3PX -0.01531 0.00032 -0.00167 0.01573 -0.00003 182 3PY -0.00127 0.00054 -0.00237 -0.02545 0.00761 183 3PZ -0.00059 0.00217 0.00828 0.02357 -0.00189 184 4XX 0.00191 0.00015 0.00081 -0.00072 0.00083 185 4YY 0.00058 0.00020 0.00036 -0.00274 0.00091 186 4ZZ 0.00008 -0.00015 0.00070 -0.00033 0.00005 187 4XY -0.00087 -0.00031 -0.00007 0.00087 0.00015 188 4XZ 0.00037 0.00003 0.00006 0.00093 -0.00011 189 4YZ 0.00045 0.00006 0.00042 0.00078 -0.00027 91 92 93 94 95 91 3PY 0.08740 92 3PZ 0.00054 0.08364 93 4XX -0.00340 0.00441 0.00161 94 4YY 0.00600 0.00026 -0.00038 0.00123 95 4ZZ -0.00421 -0.00604 -0.00066 -0.00029 0.00156 96 4XY 0.00089 -0.00022 -0.00053 0.00020 0.00031 97 4XZ -0.00077 -0.00403 0.00012 -0.00003 -0.00001 98 4YZ -0.00034 -0.00671 -0.00036 -0.00016 0.00052 99 11 H 1S -0.01691 0.01669 0.00167 0.00191 -0.00098 100 2S -0.02235 0.02285 0.00396 -0.00144 -0.00103 101 12 H 1S -0.04155 0.02492 0.01313 -0.00578 -0.00706 102 2S -0.03170 0.02280 0.01314 -0.00444 -0.00742 103 13 H 1S -0.04110 -0.11026 -0.00782 -0.00511 0.01314 104 2S -0.03433 -0.09887 -0.00873 -0.00338 0.01364 105 14 H 1S -0.01206 -0.00087 -0.00159 0.00270 0.00161 106 2S -0.01847 -0.00801 -0.00111 -0.00044 0.00325 107 15 C 1S -0.00091 0.00031 -0.00031 0.00000 0.00011 108 2S 0.00357 -0.00058 0.00073 -0.00023 -0.00036 109 2PX 0.00550 -0.00191 0.00097 -0.00021 -0.00065 110 2PY -0.00294 0.00000 -0.00138 0.00013 0.00087 111 2PZ -0.00067 -0.00483 -0.00043 0.00010 0.00016 112 3S 0.00541 -0.00071 0.00106 -0.00024 -0.00076 113 3PX -0.00044 0.00325 0.00011 0.00020 -0.00032 114 3PY -0.00378 -0.00148 -0.00129 0.00032 0.00110 115 3PZ -0.00114 0.00192 -0.00064 0.00019 0.00051 116 4XX -0.00032 0.00110 -0.00020 0.00009 0.00017 117 4YY 0.00016 -0.00035 0.00015 -0.00006 -0.00011 118 4ZZ -0.00011 -0.00077 -0.00003 0.00001 -0.00001 119 4XY 0.00048 -0.00010 0.00004 -0.00004 -0.00009 120 4XZ -0.00035 0.00125 -0.00006 0.00001 0.00008 121 4YZ 0.00011 -0.00107 0.00010 -0.00003 -0.00009 122 16 C 1S -0.00303 -0.00322 -0.00136 0.00003 0.00050 123 2S 0.00508 0.00394 0.00219 -0.00022 -0.00107 124 2PX 0.01966 0.00523 0.00744 -0.00284 -0.00457 125 2PY -0.00940 -0.00968 -0.00215 0.00071 0.00135 126 2PZ 0.00328 -0.01191 0.00482 -0.00169 -0.00251 127 3S 0.01615 0.01053 0.00463 -0.00125 -0.00270 128 3PX 0.01070 0.00267 0.00475 -0.00209 -0.00276 129 3PY -0.00503 -0.00539 -0.00286 0.00033 0.00257 130 3PZ 0.00600 -0.00718 0.00364 -0.00131 -0.00178 131 4XX 0.00009 -0.00164 0.00008 -0.00006 -0.00011 132 4YY 0.00016 -0.00010 -0.00005 0.00005 0.00000 133 4ZZ -0.00022 0.00151 -0.00012 0.00008 0.00012 134 4XY -0.00030 -0.00096 -0.00002 -0.00005 0.00006 135 4XZ 0.00049 -0.00008 0.00026 -0.00009 -0.00026 136 4YZ 0.00080 0.00020 0.00012 -0.00007 -0.00005 137 17 C 1S 0.00059 0.00228 -0.00016 0.00001 -0.00016 138 2S 0.00054 -0.00320 0.00025 -0.00008 0.00035 139 2PX 0.00026 -0.01255 0.00239 -0.00133 -0.00044 140 2PY 0.00521 0.00324 0.00105 -0.00075 -0.00031 141 2PZ 0.00526 -0.01128 0.00074 -0.00048 -0.00004 142 3S -0.00614 -0.01199 0.00063 -0.00002 -0.00020 143 3PX 0.00337 -0.01093 0.00100 -0.00068 0.00017 144 3PY 0.00512 -0.00280 -0.00021 -0.00047 0.00081 145 3PZ -0.00081 -0.00580 0.00096 -0.00066 -0.00019 146 4XX 0.00024 -0.00021 -0.00006 0.00003 -0.00002 147 4YY 0.00012 -0.00002 0.00007 -0.00001 -0.00004 148 4ZZ -0.00006 0.00076 -0.00007 0.00001 0.00003 149 4XY -0.00104 -0.00008 -0.00035 0.00013 0.00023 150 4XZ -0.00101 -0.00045 -0.00009 0.00005 0.00006 151 4YZ -0.00020 0.00033 -0.00034 0.00013 0.00018 152 18 H 1S 0.00053 -0.00587 0.00010 -0.00005 -0.00018 153 2S -0.00162 -0.00808 0.00038 -0.00008 -0.00057 154 19 H 1S 0.00556 0.01039 -0.00003 0.00008 0.00030 155 2S -0.00098 0.00217 -0.00259 0.00051 0.00254 156 20 H 1S -0.00017 0.00378 0.00117 -0.00054 -0.00040 157 2S -0.00075 0.00921 0.00199 -0.00065 -0.00129 158 21 H 1S -0.00267 0.00684 -0.00083 0.00030 0.00070 159 2S -0.00669 0.01307 -0.00196 0.00080 0.00139 160 22 O 1S -0.00170 -0.00039 -0.00013 0.00003 0.00011 161 2S 0.00436 0.00091 0.00034 -0.00012 -0.00034 162 2PX 0.00522 0.00686 -0.00105 0.00047 0.00047 163 2PY -0.00814 -0.00425 -0.00003 0.00019 0.00049 164 2PZ -0.00401 0.00182 -0.00118 0.00025 0.00073 165 3S 0.00754 0.00147 0.00070 -0.00016 -0.00058 166 3PX 0.00357 0.00616 -0.00108 0.00051 0.00048 167 3PY -0.00663 -0.00280 -0.00013 0.00027 0.00030 168 3PZ -0.00307 0.00228 -0.00099 0.00025 0.00052 169 4XX -0.00025 -0.00035 0.00000 -0.00003 0.00005 170 4YY 0.00046 0.00005 0.00003 -0.00003 -0.00003 171 4ZZ -0.00043 0.00006 0.00003 0.00000 -0.00004 172 4XY -0.00002 -0.00013 0.00007 -0.00004 -0.00004 173 4XZ -0.00030 0.00008 -0.00001 0.00001 0.00001 174 4YZ 0.00008 0.00010 -0.00005 0.00003 0.00001 175 23 O 1S 0.00367 -0.00071 0.00051 -0.00008 -0.00048 176 2S -0.00816 0.00097 -0.00101 0.00029 0.00113 177 2PX -0.01166 0.01570 -0.00386 0.00161 0.00363 178 2PY 0.00111 -0.00288 0.00036 0.00047 0.00057 179 2PZ -0.00409 0.03340 -0.00241 0.00108 0.00235 180 3S -0.01352 -0.00007 -0.00312 0.00022 0.00269 181 3PX -0.00815 0.01212 -0.00319 0.00123 0.00273 182 3PY 0.00039 -0.00169 0.00004 0.00027 0.00060 183 3PZ -0.00476 0.02471 -0.00227 0.00116 0.00196 184 4XX 0.00053 0.00058 0.00032 -0.00008 -0.00019 185 4YY 0.00032 -0.00001 0.00003 0.00004 0.00003 186 4ZZ -0.00010 -0.00031 -0.00004 0.00002 -0.00001 187 4XY -0.00069 0.00047 -0.00017 0.00006 0.00016 188 4XZ 0.00013 -0.00010 0.00010 -0.00002 -0.00010 189 4YZ 0.00010 0.00133 0.00000 -0.00001 0.00003 96 97 98 99 100 96 4XY 0.00089 97 4XZ -0.00040 0.00065 98 4YZ -0.00001 0.00032 0.00095 99 11 H 1S -0.00207 -0.00076 -0.00760 0.21677 100 2S -0.00259 -0.00070 -0.00746 0.17930 0.17240 101 12 H 1S -0.00990 0.00625 -0.00220 0.01641 0.03287 102 2S -0.00889 0.00502 -0.00252 0.02853 0.04382 103 13 H 1S 0.00170 0.00471 0.01046 -0.02802 -0.03300 104 2S 0.00232 0.00364 0.00945 -0.03300 -0.03951 105 14 H 1S 0.00756 -0.00077 0.00233 -0.02461 -0.05553 106 2S 0.00705 -0.00066 0.00265 -0.05110 -0.06291 107 15 C 1S -0.00001 -0.00012 0.00000 0.00065 0.00001 108 2S 0.00000 0.00023 0.00009 -0.00191 0.00066 109 2PX 0.00000 0.00023 0.00020 -0.00270 -0.00041 110 2PY 0.00032 -0.00014 0.00001 -0.00507 -0.00586 111 2PZ 0.00004 -0.00011 0.00009 0.00138 -0.00251 112 3S 0.00002 0.00033 0.00014 -0.00318 -0.00051 113 3PX 0.00003 -0.00014 0.00003 -0.00186 -0.00212 114 3PY 0.00037 -0.00001 0.00000 -0.00537 -0.00797 115 3PZ -0.00001 -0.00010 -0.00010 0.00103 0.00149 116 4XX 0.00000 -0.00003 -0.00004 0.00052 0.00096 117 4YY -0.00001 0.00003 0.00001 -0.00043 -0.00048 118 4ZZ 0.00001 -0.00002 0.00002 0.00012 -0.00048 119 4XY -0.00002 -0.00003 0.00001 0.00038 0.00090 120 4XZ -0.00001 -0.00001 -0.00004 0.00003 0.00060 121 4YZ 0.00000 -0.00001 0.00003 0.00021 0.00118 122 16 C 1S 0.00038 -0.00042 0.00008 -0.00089 -0.00225 123 2S -0.00071 0.00107 -0.00035 0.00093 0.00354 124 2PX -0.00066 0.00080 0.00036 -0.00030 0.01052 125 2PY 0.00040 -0.00036 -0.00022 -0.00055 -0.00519 126 2PZ -0.00003 -0.00008 0.00084 0.00171 0.00986 127 3S -0.00136 0.00062 -0.00098 0.00695 0.00815 128 3PX -0.00007 0.00061 0.00028 0.00101 0.01120 129 3PY 0.00068 -0.00055 0.00030 -0.00437 -0.01101 130 3PZ -0.00051 0.00031 0.00062 0.00150 0.00609 131 4XX 0.00012 -0.00013 0.00010 0.00022 0.00037 132 4YY -0.00001 0.00004 -0.00003 -0.00037 -0.00044 133 4ZZ -0.00004 0.00001 -0.00002 -0.00001 -0.00021 134 4XY -0.00003 0.00005 0.00003 -0.00092 -0.00096 135 4XZ 0.00001 -0.00010 0.00002 0.00020 0.00034 136 4YZ -0.00007 0.00011 -0.00001 -0.00054 -0.00087 137 17 C 1S 0.00002 -0.00023 -0.00005 0.00527 0.00153 138 2S 0.00012 0.00039 0.00009 -0.00989 -0.00350 139 2PX -0.00015 0.00156 0.00041 -0.02033 -0.01467 140 2PY 0.00039 -0.00014 0.00071 -0.00878 -0.00001 141 2PZ -0.00053 0.00103 0.00021 -0.00529 -0.01674 142 3S 0.00068 0.00133 0.00091 -0.03048 -0.02128 143 3PX -0.00054 0.00122 0.00033 -0.00988 -0.00873 144 3PY 0.00060 0.00003 0.00057 -0.01592 -0.01603 145 3PZ 0.00011 0.00086 0.00004 -0.00562 -0.00795 146 4XX -0.00007 -0.00001 0.00002 0.00064 -0.00125 147 4YY 0.00001 0.00003 -0.00003 -0.00016 0.00008 148 4ZZ 0.00004 -0.00007 -0.00001 0.00013 0.00120 149 4XY 0.00004 -0.00002 -0.00005 -0.00028 -0.00041 150 4XZ 0.00000 0.00002 0.00000 -0.00112 -0.00224 151 4YZ -0.00001 -0.00001 -0.00007 0.00061 -0.00075 152 18 H 1S 0.00003 0.00000 0.00018 0.00038 -0.00304 153 2S 0.00004 -0.00012 0.00031 0.00004 -0.00684 154 19 H 1S -0.00049 0.00093 -0.00025 -0.00222 -0.00346 155 2S 0.00004 0.00077 0.00041 -0.00825 -0.01426 156 20 H 1S 0.00033 -0.00018 0.00017 -0.00266 0.01259 157 2S -0.00003 -0.00048 -0.00043 0.01600 0.03128 158 21 H 1S 0.00000 -0.00014 -0.00026 0.00165 0.00413 159 2S 0.00004 -0.00051 -0.00047 0.00327 0.00566 160 22 O 1S 0.00017 0.00006 0.00003 -0.00258 -0.00236 161 2S -0.00034 -0.00013 0.00002 0.00478 0.00442 162 2PX -0.00025 -0.00064 -0.00013 0.01275 0.02354 163 2PY 0.00005 0.00020 -0.00009 -0.00189 -0.00793 164 2PZ 0.00016 -0.00038 -0.00034 0.00314 0.02458 165 3S -0.00126 -0.00016 -0.00041 0.01924 0.01853 166 3PX -0.00023 -0.00058 -0.00025 0.01150 0.01921 167 3PY 0.00013 0.00013 -0.00005 -0.00251 -0.00761 168 3PZ 0.00030 -0.00046 -0.00017 0.00138 0.01706 169 4XX 0.00004 0.00004 0.00003 -0.00134 -0.00120 170 4YY 0.00002 0.00001 0.00003 -0.00040 0.00027 171 4ZZ 0.00003 -0.00002 0.00004 -0.00038 -0.00064 172 4XY 0.00002 0.00002 0.00001 -0.00065 -0.00086 173 4XZ 0.00001 0.00001 -0.00001 -0.00033 -0.00069 174 4YZ -0.00001 -0.00001 -0.00001 0.00017 -0.00077 175 23 O 1S -0.00014 0.00004 0.00009 0.00093 0.00142 176 2S 0.00024 0.00002 -0.00023 -0.00183 -0.00309 177 2PX 0.00018 -0.00019 -0.00050 0.00018 -0.00321 178 2PY 0.00002 0.00045 0.00027 -0.00170 -0.00049 179 2PZ -0.00008 -0.00013 -0.00117 0.00091 -0.00475 180 3S 0.00112 -0.00008 -0.00005 -0.00731 -0.00847 181 3PX 0.00027 -0.00015 -0.00031 -0.00047 -0.00269 182 3PY 0.00008 0.00037 0.00016 -0.00153 -0.00017 183 3PZ -0.00018 -0.00011 -0.00101 0.00141 -0.00447 184 4XX -0.00006 0.00002 -0.00002 0.00042 0.00082 185 4YY -0.00001 0.00002 -0.00002 0.00010 0.00013 186 4ZZ -0.00001 -0.00003 -0.00001 0.00013 -0.00029 187 4XY 0.00001 -0.00001 -0.00002 0.00007 -0.00013 188 4XZ -0.00001 -0.00002 0.00002 0.00006 0.00020 189 4YZ -0.00002 0.00000 -0.00003 -0.00006 -0.00020 101 102 103 104 105 101 12 H 1S 0.21519 102 2S 0.17214 0.15964 103 13 H 1S -0.02461 -0.05111 0.21677 104 2S -0.05553 -0.06291 0.17930 0.17241 105 14 H 1S -0.03097 -0.03287 0.01642 0.03290 0.21519 106 2S -0.03287 -0.03048 0.02855 0.04385 0.17214 107 15 C 1S -0.00085 -0.00217 0.00065 0.00001 -0.00085 108 2S 0.00272 0.00712 -0.00192 0.00066 0.00272 109 2PX 0.00323 0.00980 -0.00270 -0.00041 0.00323 110 2PY -0.00622 -0.00907 0.00507 0.00586 0.00622 111 2PZ -0.00156 -0.00119 0.00138 -0.00251 -0.00156 112 3S 0.00387 0.00946 -0.00318 -0.00051 0.00387 113 3PX -0.00004 -0.00268 -0.00186 -0.00211 -0.00003 114 3PY -0.00696 -0.01009 0.00537 0.00797 0.00696 115 3PZ -0.00186 -0.00585 0.00103 0.00149 -0.00186 116 4XX -0.00081 -0.00244 0.00052 0.00096 -0.00081 117 4YY 0.00063 0.00160 -0.00043 -0.00048 0.00063 118 4ZZ -0.00005 0.00007 0.00012 -0.00048 -0.00005 119 4XY 0.00036 0.00069 -0.00038 -0.00090 -0.00036 120 4XZ -0.00022 -0.00119 0.00003 0.00060 -0.00022 121 4YZ 0.00038 0.00057 -0.00021 -0.00118 -0.00037 122 16 C 1S -0.00569 -0.00773 0.00527 0.00154 -0.00017 123 2S 0.01142 0.01691 -0.00989 -0.00350 -0.00011 124 2PX 0.02669 0.06151 -0.02034 -0.01468 0.00824 125 2PY -0.00982 -0.01884 0.00879 0.00001 -0.00090 126 2PZ 0.01420 0.03320 -0.00529 -0.01676 0.00462 127 3S 0.02482 0.03964 -0.03049 -0.02129 0.00309 128 3PX 0.01504 0.03713 -0.00988 -0.00874 0.00533 129 3PY -0.01742 -0.02693 0.01592 0.01605 0.00560 130 3PZ 0.01523 0.03098 -0.00563 -0.00796 0.00481 131 4XX -0.00108 -0.00019 0.00064 -0.00125 -0.00021 132 4YY 0.00009 0.00024 -0.00016 0.00008 0.00033 133 4ZZ -0.00012 -0.00138 0.00013 0.00120 -0.00032 134 4XY 0.00011 0.00081 0.00028 0.00041 0.00129 135 4XZ 0.00077 0.00156 -0.00112 -0.00224 -0.00034 136 4YZ 0.00087 0.00221 -0.00061 0.00075 0.00108 137 17 C 1S -0.00017 -0.00101 -0.00089 -0.00225 -0.00569 138 2S -0.00010 0.00166 0.00093 0.00354 0.01142 139 2PX 0.00824 0.02949 -0.00030 0.01051 0.02669 140 2PY 0.00090 0.00627 0.00055 0.00519 0.00982 141 2PZ 0.00462 0.02401 0.00171 0.00986 0.01420 142 3S 0.00310 0.00912 0.00694 0.00815 0.02483 143 3PX 0.00534 0.02229 0.00101 0.01119 0.01504 144 3PY -0.00560 -0.00152 0.00437 0.01101 0.01742 145 3PZ 0.00481 0.01616 0.00150 0.00609 0.01523 146 4XX -0.00021 0.00068 0.00022 0.00037 -0.00108 147 4YY 0.00033 0.00028 -0.00038 -0.00044 0.00009 148 4ZZ -0.00032 -0.00144 -0.00001 -0.00021 -0.00012 149 4XY -0.00128 -0.00305 0.00092 0.00096 -0.00011 150 4XZ -0.00034 -0.00062 0.00021 0.00034 0.00077 151 4YZ -0.00108 -0.00220 0.00054 0.00087 -0.00087 152 18 H 1S 0.00041 0.00364 0.00038 -0.00304 0.00041 153 2S 0.00112 0.00547 0.00004 -0.00684 0.00112 154 19 H 1S 0.00330 0.00436 -0.00266 0.01259 0.00274 155 2S -0.00996 -0.01571 0.01601 0.03128 0.00830 156 20 H 1S 0.00274 0.00043 -0.00222 -0.00346 0.00330 157 2S 0.00830 0.00474 -0.00824 -0.01426 -0.00996 158 21 H 1S -0.00321 -0.01108 0.00165 0.00413 -0.00321 159 2S -0.00781 -0.02543 0.00327 0.00567 -0.00781 160 22 O 1S -0.00085 -0.00168 0.00093 0.00142 0.00283 161 2S 0.00221 0.00459 -0.00183 -0.00310 -0.00546 162 2PX -0.00346 -0.01451 0.00018 -0.00321 -0.01672 163 2PY -0.00090 -0.00447 0.00170 0.00049 0.00082 164 2PZ -0.00468 -0.02097 0.00091 -0.00475 -0.00971 165 3S 0.00627 0.01141 -0.00731 -0.00847 -0.02004 166 3PX -0.00397 -0.01389 -0.00047 -0.00269 -0.01460 167 3PY -0.00110 -0.00491 0.00154 0.00018 0.00186 168 3PZ -0.00449 -0.01876 0.00141 -0.00446 -0.00718 169 4XX -0.00013 0.00012 0.00042 0.00082 0.00151 170 4YY 0.00009 0.00034 0.00010 0.00013 0.00015 171 4ZZ 0.00004 -0.00022 0.00013 -0.00029 0.00007 172 4XY 0.00016 0.00071 -0.00007 0.00013 0.00072 173 4XZ -0.00004 -0.00016 0.00006 0.00020 0.00045 174 4YZ -0.00015 0.00001 0.00006 0.00020 -0.00006 175 23 O 1S 0.00282 0.00487 -0.00258 -0.00236 -0.00085 176 2S -0.00546 -0.01002 0.00478 0.00442 0.00221 177 2PX -0.01672 -0.04161 0.01275 0.02354 -0.00346 178 2PY -0.00082 -0.00280 0.00189 0.00793 0.00090 179 2PZ -0.00971 -0.02836 0.00315 0.02459 -0.00468 180 3S -0.02004 -0.02791 0.01925 0.01854 0.00627 181 3PX -0.01460 -0.03391 0.01151 0.01922 -0.00397 182 3PY -0.00185 -0.00266 0.00251 0.00761 0.00110 183 3PZ -0.00718 -0.02416 0.00138 0.01707 -0.00449 184 4XX 0.00151 0.00237 -0.00134 -0.00120 -0.00013 185 4YY 0.00015 0.00023 -0.00040 0.00027 0.00009 186 4ZZ 0.00007 -0.00001 -0.00038 -0.00064 0.00004 187 4XY -0.00072 -0.00189 0.00065 0.00086 -0.00016 188 4XZ 0.00045 0.00068 -0.00033 -0.00069 -0.00004 189 4YZ 0.00006 -0.00009 -0.00017 0.00077 0.00015 106 107 108 109 110 106 2S 0.15964 107 15 C 1S -0.00217 2.04988 108 2S 0.00712 -0.06565 0.34507 109 2PX 0.00980 0.01936 -0.03142 0.38986 110 2PY 0.00908 0.00000 0.00000 -0.00001 0.29480 111 2PZ -0.00119 -0.00689 0.01461 0.02496 0.00001 112 3S 0.00947 -0.14934 0.26011 -0.06915 0.00002 113 3PX -0.00267 0.01725 -0.03494 0.12986 0.00001 114 3PY 0.01009 0.00000 0.00001 0.00001 0.07134 115 3PZ -0.00585 -0.00159 0.00460 0.00307 -0.00001 116 4XX -0.00244 -0.01697 -0.00182 -0.00425 0.00000 117 4YY 0.00160 -0.01319 -0.01006 0.02121 0.00000 118 4ZZ 0.00007 -0.01826 0.00097 -0.01470 0.00000 119 4XY -0.00069 0.00000 0.00000 -0.00001 0.02765 120 4XZ -0.00119 -0.00017 -0.00018 -0.01748 0.00000 121 4YZ -0.00057 0.00000 0.00000 0.00000 -0.01016 122 16 C 1S -0.00101 -0.00314 0.00673 0.01268 -0.00315 123 2S 0.00165 0.00638 -0.01754 -0.03068 0.00786 124 2PX 0.02949 -0.01153 0.03152 0.02353 -0.03050 125 2PY -0.00627 0.00990 -0.03286 -0.02100 -0.02360 126 2PZ 0.02402 0.00088 0.00094 -0.02324 0.03728 127 3S 0.00910 0.00659 -0.00918 -0.04602 -0.01697 128 3PX 0.02228 -0.00870 0.01920 0.02154 -0.02816 129 3PY 0.00153 0.00707 -0.01699 -0.00387 -0.02954 130 3PZ 0.01616 -0.00110 0.00907 -0.00787 0.02185 131 4XX 0.00068 -0.00090 0.00266 0.00614 -0.00295 132 4YY 0.00028 0.00096 -0.00239 -0.00374 0.00283 133 4ZZ -0.00144 -0.00057 0.00111 0.00264 -0.00155 134 4XY 0.00305 0.00137 -0.00301 -0.00532 0.00802 135 4XZ -0.00062 -0.00004 -0.00068 -0.00384 -0.00057 136 4YZ 0.00220 -0.00181 0.00437 0.00547 -0.00723 137 17 C 1S -0.00774 -0.00314 0.00673 0.01268 0.00315 138 2S 0.01692 0.00638 -0.01753 -0.03068 -0.00786 139 2PX 0.06151 -0.01153 0.03152 0.02353 0.03049 140 2PY 0.01884 -0.00990 0.03286 0.02100 -0.02358 141 2PZ 0.03320 0.00088 0.00094 -0.02323 -0.03727 142 3S 0.03965 0.00659 -0.00918 -0.04601 0.01696 143 3PX 0.03713 -0.00870 0.01920 0.02154 0.02816 144 3PY 0.02692 -0.00707 0.01700 0.00388 -0.02953 145 3PZ 0.03098 -0.00110 0.00907 -0.00787 -0.02186 146 4XX -0.00019 -0.00090 0.00265 0.00613 0.00295 147 4YY 0.00024 0.00096 -0.00239 -0.00375 -0.00283 148 4ZZ -0.00138 -0.00057 0.00111 0.00264 0.00156 149 4XY -0.00081 -0.00137 0.00301 0.00532 0.00802 150 4XZ 0.00156 -0.00004 -0.00068 -0.00384 0.00057 151 4YZ -0.00221 0.00181 -0.00437 -0.00547 -0.00723 152 18 H 1S 0.00364 -0.06049 0.12724 -0.05022 0.00000 153 2S 0.00546 -0.01310 0.03867 -0.02119 0.00000 154 19 H 1S 0.00043 -0.00639 0.01741 0.02348 -0.02365 155 2S 0.00475 -0.00664 0.01861 0.03204 -0.02338 156 20 H 1S 0.00435 -0.00639 0.01741 0.02347 0.02366 157 2S -0.01571 -0.00664 0.01861 0.03203 0.02339 158 21 H 1S -0.01107 -0.05869 0.11884 -0.21447 0.00000 159 2S -0.02543 -0.00826 0.02347 -0.17705 0.00000 160 22 O 1S 0.00487 0.00368 -0.00202 -0.02027 -0.02801 161 2S -0.01002 -0.00672 0.00297 0.04949 0.06704 162 2PX -0.04161 0.03471 -0.07274 -0.09695 -0.17480 163 2PY 0.00280 0.05991 -0.13209 -0.18922 -0.22063 164 2PZ -0.02836 -0.01052 0.01800 0.03491 0.06320 165 3S -0.02791 0.01958 -0.05251 0.03485 0.03405 166 3PX -0.03391 0.01126 -0.02668 -0.05643 -0.07992 167 3PY 0.00266 0.03576 -0.07754 -0.11137 -0.13355 168 3PZ -0.02416 -0.00084 -0.00026 0.00516 0.02252 169 4XX 0.00237 -0.00075 0.00111 -0.00913 -0.00066 170 4YY 0.00023 -0.00707 0.01324 0.01503 0.01036 171 4ZZ -0.00001 0.00146 -0.00268 -0.00327 -0.00276 172 4XY 0.00189 -0.00478 0.00903 0.00118 0.00633 173 4XZ 0.00068 0.00071 -0.00063 0.00111 0.00044 174 4YZ 0.00009 0.00108 -0.00217 -0.00148 0.00047 175 23 O 1S -0.00168 0.00368 -0.00203 -0.02028 0.02802 176 2S 0.00460 -0.00673 0.00298 0.04952 -0.06707 177 2PX -0.01450 0.03472 -0.07276 -0.09697 0.17481 178 2PY 0.00448 -0.05993 0.13212 0.18926 -0.22058 179 2PZ -0.02097 -0.01053 0.01801 0.03493 -0.06322 180 3S 0.01141 0.01957 -0.05251 0.03487 -0.03408 181 3PX -0.01389 0.01126 -0.02668 -0.05643 0.07992 182 3PY 0.00491 -0.03577 0.07755 0.11138 -0.13352 183 3PZ -0.01876 -0.00084 -0.00025 0.00517 -0.02252 184 4XX 0.00012 -0.00075 0.00111 -0.00914 0.00066 185 4YY 0.00034 -0.00707 0.01324 0.01504 -0.01035 186 4ZZ -0.00022 0.00146 -0.00268 -0.00327 0.00276 187 4XY -0.00071 0.00478 -0.00903 -0.00118 0.00633 188 4XZ -0.00016 0.00071 -0.00063 0.00111 -0.00043 189 4YZ -0.00001 -0.00108 0.00217 0.00148 0.00047 111 112 113 114 115 111 2PZ 0.46077 112 3S 0.01011 0.23163 113 3PX -0.00349 -0.03446 0.05547 114 3PY -0.00001 0.00001 0.00001 0.02778 115 3PZ 0.16106 -0.00051 0.00131 -0.00001 0.06560 116 4XX -0.01503 -0.00001 0.00079 0.00000 -0.00236 117 4YY -0.00790 -0.01252 0.00632 0.00000 -0.00359 118 4ZZ 0.02219 0.00474 -0.00612 0.00000 0.00600 119 4XY 0.00000 0.00000 0.00000 0.00411 0.00000 120 4XZ -0.01534 0.00241 -0.00336 0.00000 -0.00257 121 4YZ 0.00000 0.00000 0.00000 -0.00225 0.00000 122 16 C 1S -0.00738 0.01015 0.01057 -0.00295 -0.00561 123 2S 0.01914 -0.01295 -0.01966 0.00741 0.00941 124 2PX -0.02700 0.04937 -0.00275 -0.03166 -0.01387 125 2PY 0.00819 -0.04939 -0.01597 -0.00311 0.00425 126 2PZ -0.00103 -0.00080 -0.03448 0.02777 -0.00636 127 3S 0.03496 0.00518 -0.02795 -0.00490 0.00687 128 3PX -0.02187 0.02304 -0.00702 -0.01049 -0.01224 129 3PY -0.00446 -0.02300 0.00176 0.00031 0.00257 130 3PZ -0.00484 0.01583 -0.01563 0.00461 -0.00743 131 4XX -0.00296 0.00059 0.00036 0.00021 -0.00345 132 4YY 0.00195 -0.00173 -0.00157 -0.00093 0.00071 133 4ZZ -0.00165 0.00098 0.00328 0.00016 0.00177 134 4XY 0.00251 -0.00263 -0.00344 0.00334 0.00021 135 4XZ 0.00166 0.00112 -0.00084 -0.00257 -0.00038 136 4YZ -0.00160 0.00502 0.00130 -0.00314 -0.00123 137 17 C 1S -0.00738 0.01015 0.01057 0.00296 -0.00560 138 2S 0.01914 -0.01295 -0.01966 -0.00742 0.00941 139 2PX -0.02700 0.04936 -0.00275 0.03167 -0.01387 140 2PY -0.00819 0.04938 0.01597 -0.00309 -0.00425 141 2PZ -0.00103 -0.00080 -0.03447 -0.02777 -0.00636 142 3S 0.03496 0.00519 -0.02795 0.00489 0.00687 143 3PX -0.02187 0.02304 -0.00701 0.01050 -0.01224 144 3PY 0.00446 0.02300 -0.00176 0.00032 -0.00257 145 3PZ -0.00484 0.01582 -0.01563 -0.00460 -0.00742 146 4XX -0.00295 0.00059 0.00036 -0.00021 -0.00345 147 4YY 0.00195 -0.00173 -0.00157 0.00093 0.00071 148 4ZZ -0.00165 0.00098 0.00328 -0.00015 0.00177 149 4XY -0.00251 0.00263 0.00344 0.00334 -0.00021 150 4XZ 0.00166 0.00112 -0.00084 0.00257 -0.00038 151 4YZ 0.00160 -0.00502 -0.00130 -0.00314 0.00123 152 18 H 1S 0.27564 0.10519 -0.03682 -0.00001 0.08870 153 2S 0.22746 0.03137 -0.02462 -0.00001 0.06330 154 19 H 1S -0.00879 0.02691 0.01897 -0.01603 0.00210 155 2S -0.02331 0.02466 0.02622 -0.01282 0.00069 156 20 H 1S -0.00879 0.02691 0.01897 0.01603 0.00210 157 2S -0.02331 0.02466 0.02622 0.01283 0.00069 158 21 H 1S -0.17377 0.11413 -0.06660 0.00000 -0.04688 159 2S -0.16465 0.03155 -0.03651 0.00000 -0.02969 160 22 O 1S 0.00805 0.02965 0.00241 -0.00259 -0.00277 161 2S -0.01876 -0.07504 -0.00618 0.00241 0.00520 162 2PX 0.03586 -0.04361 -0.01037 -0.07800 0.04614 163 2PY 0.06944 -0.09852 -0.06253 -0.01594 0.02569 164 2PZ -0.01030 0.00488 0.04479 0.01970 0.04523 165 3S -0.01697 -0.13434 -0.01248 -0.00767 0.01192 166 3PX 0.00573 -0.01210 -0.00014 -0.04109 0.02740 167 3PY 0.03793 -0.05908 -0.03574 -0.00585 0.01358 168 3PZ -0.02123 -0.00684 0.02734 0.00579 0.02752 169 4XX -0.00076 0.00254 -0.00327 0.00023 0.00008 170 4YY -0.00493 0.00995 0.00460 0.00088 -0.00198 171 4ZZ 0.00638 -0.00062 -0.00084 -0.00006 0.00089 172 4XY -0.00326 0.00667 -0.00074 0.00320 -0.00251 173 4XZ -0.00699 0.00040 0.00116 0.00091 -0.00266 174 4YZ -0.00679 -0.00166 -0.00139 -0.00067 -0.00418 175 23 O 1S 0.00805 0.02965 0.00241 0.00259 -0.00277 176 2S -0.01876 -0.07504 -0.00617 -0.00241 0.00520 177 2PX 0.03586 -0.04359 -0.01038 0.07798 0.04613 178 2PY -0.06945 0.09850 0.06251 -0.01591 -0.02568 179 2PZ -0.01029 0.00491 0.04478 -0.01970 0.04521 180 3S -0.01696 -0.13433 -0.01247 0.00767 0.01192 181 3PX 0.00573 -0.01209 -0.00015 0.04108 0.02740 182 3PY -0.03793 0.05908 0.03572 -0.00583 -0.01357 183 3PZ -0.02123 -0.00683 0.02733 -0.00579 0.02750 184 4XX -0.00076 0.00254 -0.00328 -0.00023 0.00008 185 4YY -0.00493 0.00995 0.00460 -0.00087 -0.00198 186 4ZZ 0.00638 -0.00062 -0.00084 0.00006 0.00089 187 4XY 0.00326 -0.00667 0.00073 0.00320 0.00251 188 4XZ -0.00700 0.00040 0.00116 -0.00091 -0.00266 189 4YZ 0.00679 0.00166 0.00139 -0.00067 0.00418 116 117 118 119 120 116 4XX 0.00243 117 4YY -0.00114 0.00355 118 4ZZ -0.00063 -0.00161 0.00259 119 4XY 0.00000 0.00000 0.00000 0.00351 120 4XZ 0.00114 -0.00048 -0.00084 0.00000 0.00234 121 4YZ 0.00000 0.00000 0.00000 -0.00055 0.00000 122 16 C 1S -0.00080 0.00216 -0.00173 0.00068 0.00080 123 2S 0.00210 -0.00472 0.00371 -0.00166 -0.00198 124 2PX -0.00733 0.00926 -0.00745 0.00086 0.00589 125 2PY -0.00190 0.00493 -0.00112 -0.00201 -0.00055 126 2PZ 0.00471 -0.00647 0.00216 -0.00226 -0.00268 127 3S -0.00285 -0.00306 0.00512 -0.00068 -0.00164 128 3PX -0.00315 0.00456 -0.00389 -0.00386 0.00126 129 3PY 0.00097 0.00140 -0.00126 -0.00347 0.00087 130 3PZ 0.00061 -0.00241 0.00064 0.00208 -0.00070 131 4XX -0.00048 0.00034 0.00021 -0.00027 -0.00104 132 4YY -0.00031 0.00018 0.00013 0.00068 0.00015 133 4ZZ 0.00078 -0.00013 -0.00067 -0.00053 0.00080 134 4XY -0.00045 0.00018 0.00033 0.00051 -0.00003 135 4XZ -0.00076 0.00039 0.00018 0.00063 0.00020 136 4YZ -0.00012 0.00003 -0.00020 -0.00023 -0.00020 137 17 C 1S -0.00080 0.00216 -0.00173 -0.00068 0.00080 138 2S 0.00210 -0.00472 0.00371 0.00166 -0.00198 139 2PX -0.00733 0.00926 -0.00745 -0.00086 0.00589 140 2PY 0.00190 -0.00494 0.00112 -0.00201 0.00055 141 2PZ 0.00471 -0.00646 0.00216 0.00226 -0.00268 142 3S -0.00284 -0.00306 0.00512 0.00068 -0.00164 143 3PX -0.00316 0.00456 -0.00389 0.00386 0.00126 144 3PY -0.00097 -0.00140 0.00126 -0.00347 -0.00087 145 3PZ 0.00061 -0.00241 0.00064 -0.00208 -0.00070 146 4XX -0.00048 0.00034 0.00021 0.00027 -0.00104 147 4YY -0.00031 0.00017 0.00013 -0.00068 0.00015 148 4ZZ 0.00078 -0.00013 -0.00067 0.00053 0.00080 149 4XY 0.00045 -0.00018 -0.00033 0.00051 0.00003 150 4XZ -0.00076 0.00039 0.00018 -0.00063 0.00020 151 4YZ 0.00012 -0.00003 0.00020 -0.00023 0.00020 152 18 H 1S -0.01008 -0.01174 0.01844 0.00000 -0.01000 153 2S -0.01134 -0.00629 0.01675 0.00000 -0.01247 154 19 H 1S 0.00020 -0.00001 -0.00167 -0.00039 0.00197 155 2S 0.00292 -0.00056 -0.00352 -0.00063 0.00320 156 20 H 1S 0.00020 -0.00001 -0.00167 0.00039 0.00197 157 2S 0.00292 -0.00056 -0.00352 0.00063 0.00321 158 21 H 1S 0.01186 -0.01321 -0.00195 0.00000 0.01734 159 2S 0.01579 -0.01025 -0.00595 0.00000 0.01986 160 22 O 1S 0.00098 -0.00619 0.00364 -0.00596 0.00063 161 2S -0.00185 0.01488 -0.00782 0.01406 -0.00191 162 2PX 0.02080 -0.02164 0.00453 -0.00418 0.00782 163 2PY -0.00950 0.00439 0.00734 -0.02792 0.00846 164 2PZ 0.01053 0.00451 -0.01646 0.01230 0.01797 165 3S -0.00485 0.02277 -0.01118 0.01301 0.00160 166 3PX 0.01458 -0.01357 0.00077 0.00046 0.00694 167 3PY -0.00614 0.00339 0.00409 -0.01783 0.00505 168 3PZ 0.00905 0.00144 -0.01067 0.00716 0.01305 169 4XX 0.00018 -0.00055 0.00024 -0.00004 0.00057 170 4YY 0.00064 -0.00033 -0.00056 0.00123 -0.00071 171 4ZZ -0.00056 -0.00034 0.00092 -0.00065 -0.00050 172 4XY -0.00093 0.00083 -0.00020 0.00007 -0.00009 173 4XZ 0.00004 0.00034 -0.00049 -0.00026 0.00035 174 4YZ 0.00001 -0.00022 0.00038 -0.00008 -0.00059 175 23 O 1S 0.00098 -0.00619 0.00364 0.00596 0.00063 176 2S -0.00185 0.01488 -0.00782 -0.01407 -0.00192 177 2PX 0.02080 -0.02165 0.00453 0.00418 0.00782 178 2PY 0.00950 -0.00440 -0.00734 -0.02792 -0.00846 179 2PZ 0.01053 0.00452 -0.01646 -0.01230 0.01798 180 3S -0.00484 0.02277 -0.01118 -0.01301 0.00160 181 3PX 0.01458 -0.01358 0.00076 -0.00046 0.00695 182 3PY 0.00614 -0.00340 -0.00409 -0.01783 -0.00505 183 3PZ 0.00905 0.00144 -0.01067 -0.00716 0.01306 184 4XX 0.00018 -0.00055 0.00024 0.00004 0.00057 185 4YY 0.00064 -0.00033 -0.00056 -0.00123 -0.00071 186 4ZZ -0.00056 -0.00034 0.00092 0.00065 -0.00050 187 4XY 0.00093 -0.00083 0.00020 0.00007 0.00009 188 4XZ 0.00004 0.00034 -0.00049 0.00026 0.00035 189 4YZ -0.00001 0.00022 -0.00038 -0.00008 0.00059 121 122 123 124 125 121 4YZ 0.00183 122 16 C 1S -0.00033 2.05261 123 2S 0.00056 -0.06335 0.33257 124 2PX -0.00624 -0.01175 0.01998 0.35372 125 2PY 0.00076 -0.00634 0.01501 -0.03630 0.42805 126 2PZ -0.00037 0.01405 -0.02170 0.01906 0.02886 127 3S 0.00114 -0.17198 0.27274 0.08756 -0.01080 128 3PX -0.00307 -0.02119 0.04291 0.18181 -0.03493 129 3PY 0.00150 -0.00657 0.00325 -0.04956 0.11866 130 3PZ -0.00113 0.00675 -0.02186 0.07209 -0.00936 131 4XX 0.00104 -0.01239 -0.01159 -0.01052 -0.00767 132 4YY -0.00032 -0.01714 -0.00125 0.00616 0.01253 133 4ZZ -0.00065 -0.01510 -0.00556 0.00140 -0.01278 134 4XY 0.00033 0.00069 -0.00120 -0.00172 -0.00375 135 4XZ -0.00006 0.00382 -0.00899 0.00965 0.01029 136 4YZ 0.00012 -0.00389 0.00798 0.01323 -0.00743 137 17 C 1S 0.00033 0.01932 -0.04074 -0.01094 -0.08149 138 2S -0.00056 -0.04074 0.07597 0.02250 0.16744 139 2PX 0.00624 -0.01093 0.02248 0.16293 -0.01405 140 2PY 0.00076 0.08149 -0.16745 0.01401 -0.32253 141 2PZ 0.00037 -0.00944 0.01922 0.10688 -0.03104 142 3S -0.00114 0.00367 0.02478 0.04730 0.13773 143 3PX 0.00307 -0.00176 0.00269 0.10793 -0.01352 144 3PY 0.00150 0.00214 -0.01919 0.01646 -0.09538 145 3PZ 0.00113 -0.00504 0.01674 0.06605 -0.03741 146 4XX -0.00104 0.00306 -0.00698 0.00153 -0.01249 147 4YY 0.00032 -0.00652 0.01196 -0.00050 0.00768 148 4ZZ 0.00065 0.00376 -0.00872 -0.00354 -0.01074 149 4XY 0.00033 0.00011 -0.00072 -0.01306 0.00508 150 4XZ 0.00006 -0.00126 0.00299 -0.00134 0.00510 151 4YZ 0.00012 -0.00094 0.00176 -0.00411 -0.00039 152 18 H 1S 0.00000 -0.00640 0.01542 -0.02381 -0.00702 153 2S 0.00000 -0.00611 0.01495 -0.04150 0.00543 154 19 H 1S -0.00185 -0.06712 0.13219 0.07497 -0.16958 155 2S -0.00225 -0.01673 0.03913 0.03835 -0.14225 156 20 H 1S 0.00185 0.01685 -0.03779 -0.01256 -0.04264 157 2S 0.00225 0.02111 -0.04292 -0.02474 -0.07154 158 21 H 1S 0.00000 -0.00127 0.00249 -0.00522 -0.00494 159 2S 0.00000 0.00096 -0.00190 -0.03555 0.00677 160 22 O 1S 0.00161 -0.00167 0.00506 -0.00606 0.00187 161 2S -0.00407 0.00707 -0.01595 0.01454 -0.01745 162 2PX 0.01287 0.00948 -0.02371 -0.05405 -0.04110 163 2PY 0.00884 -0.02372 0.05642 -0.02193 0.05732 164 2PZ 0.02083 0.00043 -0.00376 -0.05069 0.04292 165 3S -0.00064 -0.00448 -0.00281 0.04409 0.02608 166 3PX 0.00859 0.00713 -0.01771 -0.04781 -0.02587 167 3PY 0.00509 -0.01440 0.03755 -0.02402 0.04145 168 3PZ 0.01493 0.00259 -0.00728 -0.05535 0.03220 169 4XX 0.00022 0.00035 -0.00011 0.00296 -0.00359 170 4YY -0.00036 0.00145 -0.00240 0.00040 -0.00269 171 4ZZ -0.00039 0.00100 -0.00105 -0.00402 -0.00273 172 4XY -0.00046 0.00095 -0.00216 0.00302 -0.00611 173 4XZ -0.00001 0.00014 -0.00039 0.00122 -0.00119 174 4YZ -0.00096 -0.00075 0.00153 -0.00079 0.00423 175 23 O 1S -0.00161 0.00575 -0.00817 0.02659 0.00953 176 2S 0.00407 -0.01014 0.01261 -0.06254 -0.03255 177 2PX -0.01287 -0.05525 0.11972 -0.16215 -0.10592 178 2PY 0.00884 -0.02649 0.05513 -0.08194 -0.03446 179 2PZ -0.02083 0.03855 -0.07488 0.18840 0.07736 180 3S 0.00065 0.00859 -0.01457 -0.03688 0.02897 181 3PX -0.00859 -0.02441 0.05737 -0.09464 -0.05561 182 3PY 0.00509 -0.02158 0.04411 -0.05060 -0.03050 183 3PZ -0.01493 0.01945 -0.03659 0.09283 0.04359 184 4XX -0.00022 -0.00263 0.00396 0.00732 -0.00643 185 4YY 0.00036 -0.00114 0.00121 -0.00361 -0.00068 186 4ZZ 0.00039 -0.00134 0.00154 -0.00648 -0.00547 187 4XY -0.00046 -0.00424 0.00848 -0.00830 0.00376 188 4XZ 0.00001 0.00528 -0.00877 0.00426 0.00366 189 4YZ -0.00096 0.00346 -0.00613 0.01220 -0.00314 126 127 128 129 130 126 2PZ 0.37248 127 3S -0.02662 0.29974 128 3PX 0.08695 0.06706 0.12477 129 3PY -0.01996 0.00401 -0.03310 0.05431 130 3PZ 0.15201 0.00049 0.06147 -0.02263 0.08173 131 4XX 0.01098 -0.00903 -0.00247 -0.00219 0.00351 132 4YY -0.00529 -0.00021 -0.00008 0.00157 -0.00049 133 4ZZ -0.00454 -0.00500 0.00044 -0.00161 -0.00234 134 4XY 0.01206 -0.00208 0.00129 -0.00261 0.00470 135 4XZ -0.00676 -0.00357 0.00042 0.00122 0.00012 136 4YZ -0.00865 0.01236 0.00582 -0.00152 -0.00033 137 17 C 1S -0.00946 0.00368 -0.00177 -0.00213 -0.00504 138 2S 0.01924 0.02478 0.00271 0.01917 0.01675 139 2PX 0.10689 0.04727 0.10793 -0.01647 0.06606 140 2PY 0.03100 -0.13775 0.01350 -0.09537 0.03741 141 2PZ 0.12971 0.06410 0.06752 -0.01934 0.08652 142 3S 0.06414 -0.03680 0.02457 -0.00691 0.03436 143 3PX 0.06754 0.02454 0.06260 -0.01792 0.05316 144 3PY 0.01935 0.00690 0.01792 -0.01861 0.01742 145 3PZ 0.08651 0.03433 0.05314 -0.01741 0.04909 146 4XX 0.00060 -0.00353 0.00135 -0.00402 0.00175 147 4YY 0.00132 0.01095 0.00199 0.00317 -0.00132 148 4ZZ -0.00492 -0.00908 -0.00425 -0.00188 -0.00197 149 4XY -0.00442 -0.00647 -0.00819 0.00235 -0.00436 150 4XZ -0.00098 0.00359 0.00003 0.00294 -0.00229 151 4YZ -0.01358 0.00473 -0.00509 0.00303 -0.00620 152 18 H 1S 0.01456 0.03115 -0.01292 -0.01181 0.00640 153 2S 0.01428 0.02964 -0.01989 -0.00732 0.00349 154 19 H 1S -0.18396 0.13428 0.02268 -0.03640 -0.06120 155 2S -0.16121 0.04264 -0.00485 -0.02192 -0.05494 156 20 H 1S -0.00218 -0.07012 -0.00642 -0.02494 -0.00022 157 2S 0.00606 -0.06766 -0.00799 -0.02647 -0.00150 158 21 H 1S 0.00590 -0.00403 -0.00736 0.00321 0.00177 159 2S -0.02531 -0.02483 -0.03242 0.01793 -0.02144 160 22 O 1S 0.00720 -0.02204 0.00010 -0.00840 -0.00191 161 2S -0.01528 0.04463 -0.00143 0.01357 0.00723 162 2PX -0.03135 -0.03902 -0.06129 -0.00426 -0.00347 163 2PY 0.01761 0.12852 0.02259 0.07208 -0.02404 164 2PZ -0.05472 -0.01854 -0.06052 0.04180 -0.03842 165 3S -0.04173 0.08733 0.00886 0.03795 -0.00344 166 3PX -0.03639 -0.03137 -0.05161 0.00043 -0.01116 167 3PY 0.00843 0.08188 0.00998 0.05022 -0.01957 168 3PZ -0.04921 -0.02234 -0.05506 0.03130 -0.03403 169 4XX 0.00422 0.00069 0.00177 -0.00133 0.00260 170 4YY 0.00110 -0.00732 -0.00045 -0.00374 0.00171 171 4ZZ -0.00165 -0.00196 -0.00144 -0.00125 -0.00161 172 4XY 0.00029 0.00006 0.00314 -0.00169 0.00009 173 4XZ -0.00038 -0.00026 0.00114 0.00043 -0.00069 174 4YZ -0.00014 -0.00025 -0.00006 -0.00031 0.00022 175 23 O 1S -0.02436 0.03492 -0.00476 0.01020 0.00953 176 2S 0.05496 -0.08912 0.01373 -0.02120 -0.02437 177 2PX 0.18093 0.03540 -0.03146 -0.01151 0.03240 178 2PY 0.07956 0.06759 0.02146 0.04809 0.00630 179 2PZ -0.08642 -0.08964 0.07252 0.03329 -0.03094 180 3S 0.05867 -0.13467 0.02487 -0.01207 -0.02985 181 3PX 0.08460 0.00257 -0.02167 0.00068 0.00690 182 3PY 0.06486 0.05257 0.01955 0.02863 0.00932 183 3PZ -0.06407 -0.05651 0.03127 0.02424 -0.02965 184 4XX 0.00497 0.00520 0.00493 -0.00303 0.00340 185 4YY 0.00434 0.00233 0.00108 0.00265 0.00113 186 4ZZ -0.00850 0.00370 -0.00569 -0.00102 -0.00309 187 4XY 0.00941 0.00425 -0.00179 0.00214 0.00152 188 4XZ -0.00104 -0.00578 0.00025 0.00086 0.00111 189 4YZ -0.00308 -0.00522 0.00470 -0.00169 0.00029 131 132 133 134 135 131 4XX 0.00257 132 4YY -0.00066 0.00122 133 4ZZ -0.00051 -0.00036 0.00177 134 4XY 0.00076 -0.00008 -0.00055 0.00157 135 4XZ -0.00029 0.00086 -0.00049 -0.00038 0.00159 136 4YZ -0.00050 0.00004 0.00000 -0.00056 0.00008 137 17 C 1S 0.00306 -0.00652 0.00376 -0.00011 -0.00126 138 2S -0.00698 0.01196 -0.00872 0.00072 0.00299 139 2PX 0.00153 -0.00050 -0.00354 0.01306 -0.00134 140 2PY 0.01249 -0.00768 0.01074 0.00507 -0.00510 141 2PZ 0.00060 0.00132 -0.00492 0.00442 -0.00098 142 3S -0.00353 0.01095 -0.00908 0.00648 0.00359 143 3PX 0.00135 0.00199 -0.00425 0.00819 0.00003 144 3PY 0.00402 -0.00317 0.00188 0.00235 -0.00294 145 3PZ 0.00175 -0.00132 -0.00196 0.00436 -0.00229 146 4XX 0.00068 -0.00030 0.00019 -0.00013 -0.00006 147 4YY -0.00030 -0.00012 -0.00031 0.00009 -0.00025 148 4ZZ 0.00019 -0.00030 0.00079 0.00000 -0.00011 149 4XY 0.00013 -0.00009 0.00000 0.00003 -0.00031 150 4XZ -0.00006 -0.00025 -0.00011 0.00031 0.00001 151 4YZ -0.00048 0.00008 0.00019 -0.00058 0.00019 152 18 H 1S 0.00094 0.00056 -0.00333 0.00174 0.00116 153 2S 0.00365 0.00073 -0.00571 0.00256 0.00166 154 19 H 1S -0.00934 -0.00167 0.00675 -0.00634 -0.00355 155 2S -0.00724 -0.00147 0.00844 -0.00604 -0.00266 156 20 H 1S 0.00263 0.00051 0.00228 0.00243 -0.00114 157 2S 0.00349 -0.00295 0.00487 0.00041 -0.00217 158 21 H 1S -0.00398 -0.00003 0.00291 -0.00086 -0.00022 159 2S -0.00782 0.00013 0.00705 -0.00259 -0.00116 160 22 O 1S 0.00001 -0.00112 -0.00027 0.00006 -0.00024 161 2S 0.00037 0.00166 0.00067 0.00010 0.00049 162 2PX -0.00316 0.00309 0.00288 -0.00582 0.00024 163 2PY 0.00009 -0.00537 0.00049 0.00299 -0.00140 164 2PZ -0.00257 -0.00238 0.00310 0.00420 -0.00090 165 3S -0.00164 0.00285 -0.00036 0.00068 0.00291 166 3PX -0.00260 0.00146 0.00278 -0.00413 0.00006 167 3PY 0.00019 -0.00403 0.00066 0.00134 -0.00124 168 3PZ -0.00153 -0.00135 0.00229 0.00167 -0.00035 169 4XX -0.00003 0.00007 -0.00004 0.00054 -0.00008 170 4YY 0.00023 0.00005 -0.00002 -0.00036 -0.00014 171 4ZZ 0.00020 -0.00008 0.00005 -0.00011 0.00004 172 4XY 0.00042 -0.00039 0.00015 0.00033 -0.00011 173 4XZ 0.00002 -0.00029 0.00022 0.00000 -0.00009 174 4YZ -0.00011 0.00036 -0.00031 -0.00040 0.00015 175 23 O 1S -0.00322 0.00182 -0.00090 -0.00469 0.00505 176 2S 0.00839 -0.00409 0.00235 0.01079 -0.01161 177 2PX -0.00945 -0.00918 0.01399 0.00448 -0.02004 178 2PY 0.01045 -0.01653 0.00639 -0.01262 -0.01476 179 2PZ -0.02940 0.00565 0.02476 -0.01651 0.00341 180 3S 0.00467 -0.00025 0.00268 0.01468 -0.00972 181 3PX -0.00783 -0.00558 0.01125 -0.00028 -0.01186 182 3PY 0.00631 -0.01096 0.00437 -0.00711 -0.01042 183 3PZ -0.02040 0.00316 0.01746 -0.01091 0.00065 184 4XX -0.00032 -0.00004 0.00019 0.00022 -0.00006 185 4YY 0.00061 -0.00085 0.00032 -0.00094 -0.00074 186 4ZZ 0.00039 0.00003 -0.00048 0.00014 0.00023 187 4XY -0.00057 -0.00024 0.00030 0.00006 -0.00079 188 4XZ 0.00006 0.00022 -0.00002 -0.00024 0.00065 189 4YZ -0.00114 0.00030 0.00107 -0.00033 0.00029 136 137 138 139 140 136 4YZ 0.00181 137 17 C 1S 0.00093 2.05261 138 2S -0.00176 -0.06334 0.33256 139 2PX 0.00411 -0.01175 0.01998 0.35372 140 2PY -0.00039 0.00634 -0.01501 0.03629 0.42804 141 2PZ 0.01358 0.01404 -0.02170 0.01905 -0.02886 142 3S -0.00473 -0.17200 0.27276 0.08758 0.01081 143 3PX 0.00509 -0.02120 0.04291 0.18181 0.03493 144 3PY 0.00302 0.00657 -0.00325 0.04956 0.11867 145 3PZ 0.00620 0.00674 -0.02185 0.07207 0.00934 146 4XX 0.00048 -0.01239 -0.01159 -0.01052 0.00767 147 4YY -0.00008 -0.01714 -0.00125 0.00616 -0.01253 148 4ZZ -0.00019 -0.01510 -0.00556 0.00140 0.01278 149 4XY -0.00058 -0.00069 0.00120 0.00172 -0.00375 150 4XZ -0.00019 0.00382 -0.00899 0.00965 -0.01028 151 4YZ 0.00061 0.00389 -0.00798 -0.01323 -0.00743 152 18 H 1S 0.00005 -0.00640 0.01542 -0.02380 0.00702 153 2S -0.00088 -0.00611 0.01495 -0.04148 -0.00542 154 19 H 1S 0.01346 0.01686 -0.03779 -0.01256 0.04265 155 2S 0.01024 0.02111 -0.04292 -0.02474 0.07155 156 20 H 1S -0.00701 -0.06711 0.13218 0.07495 0.16957 157 2S -0.00665 -0.01673 0.03913 0.03833 0.14225 158 21 H 1S -0.00136 -0.00127 0.00249 -0.00523 0.00494 159 2S -0.00381 0.00096 -0.00191 -0.03555 -0.00677 160 22 O 1S -0.00031 0.00574 -0.00817 0.02659 -0.00953 161 2S 0.00054 -0.01014 0.01260 -0.06254 0.03254 162 2PX 0.00542 -0.05525 0.11973 -0.16217 0.10592 163 2PY -0.00364 0.02649 -0.05513 0.08195 -0.03445 164 2PZ -0.00347 0.03855 -0.07487 0.18838 -0.07735 165 3S 0.00097 0.00859 -0.01458 -0.03686 -0.02899 166 3PX 0.00252 -0.02442 0.05737 -0.09466 0.05561 167 3PY -0.00270 0.02158 -0.04411 0.05060 -0.03049 168 3PZ -0.00313 0.01945 -0.03659 0.09283 -0.04359 169 4XX 0.00008 -0.00264 0.00396 0.00732 0.00643 170 4YY 0.00034 -0.00114 0.00121 -0.00361 0.00068 171 4ZZ -0.00041 -0.00134 0.00154 -0.00648 0.00547 172 4XY -0.00019 0.00424 -0.00848 0.00830 0.00376 173 4XZ 0.00008 0.00528 -0.00877 0.00427 -0.00366 174 4YZ 0.00004 -0.00346 0.00613 -0.01220 -0.00314 175 23 O 1S 0.00413 -0.00167 0.00506 -0.00606 -0.00188 176 2S -0.00922 0.00707 -0.01595 0.01454 0.01746 177 2PX -0.01220 0.00948 -0.02372 -0.05404 0.04111 178 2PY 0.00927 0.02371 -0.05641 0.02193 0.05733 179 2PZ 0.00085 0.00043 -0.00377 -0.05070 -0.04292 180 3S -0.01448 -0.00448 -0.00281 0.04409 -0.02607 181 3PX -0.00699 0.00713 -0.01772 -0.04781 0.02587 182 3PY 0.00564 0.01440 -0.03754 0.02402 0.04146 183 3PZ -0.00082 0.00260 -0.00729 -0.05536 -0.03219 184 4XX 0.00013 0.00035 -0.00010 0.00296 0.00358 185 4YY 0.00074 0.00145 -0.00240 0.00040 0.00269 186 4ZZ 0.00017 0.00100 -0.00105 -0.00402 0.00273 187 4XY -0.00053 -0.00095 0.00216 -0.00302 -0.00611 188 4XZ 0.00001 0.00014 -0.00039 0.00122 0.00119 189 4YZ 0.00010 0.00075 -0.00153 0.00079 0.00423 141 142 143 144 145 141 2PZ 0.37248 142 3S -0.02659 0.29977 143 3PX 0.08694 0.06708 0.12477 144 3PY 0.01996 -0.00400 0.03310 0.05431 145 3PZ 0.15199 0.00051 0.06145 0.02262 0.08170 146 4XX 0.01099 -0.00903 -0.00247 0.00219 0.00350 147 4YY -0.00529 -0.00021 -0.00008 -0.00157 -0.00049 148 4ZZ -0.00455 -0.00500 0.00044 0.00161 -0.00234 149 4XY -0.01206 0.00207 -0.00129 -0.00261 -0.00469 150 4XZ -0.00676 -0.00357 0.00042 -0.00122 0.00012 151 4YZ 0.00865 -0.01236 -0.00582 -0.00152 0.00033 152 18 H 1S 0.01456 0.03114 -0.01291 0.01181 0.00640 153 2S 0.01429 0.02963 -0.01988 0.00733 0.00348 154 19 H 1S -0.00217 -0.07012 -0.00642 0.02494 -0.00021 155 2S 0.00609 -0.06766 -0.00799 0.02647 -0.00148 156 20 H 1S -0.18398 0.13428 0.02268 0.03640 -0.06120 157 2S -0.16123 0.04263 -0.00485 0.02192 -0.05495 158 21 H 1S 0.00590 -0.00403 -0.00737 -0.00322 0.00178 159 2S -0.02531 -0.02484 -0.03243 -0.01794 -0.02142 160 22 O 1S -0.02436 0.03493 -0.00476 -0.01020 0.00953 161 2S 0.05495 -0.08914 0.01374 0.02120 -0.02438 162 2PX 0.18093 0.03543 -0.03148 0.01150 0.03242 163 2PY -0.07956 -0.06761 -0.02146 0.04809 -0.00630 164 2PZ -0.08642 -0.08965 0.07253 -0.03331 -0.03092 165 3S 0.05864 -0.13470 0.02488 0.01207 -0.02986 166 3PX 0.08461 0.00259 -0.02168 -0.00068 0.00692 167 3PY -0.06486 -0.05258 -0.01955 0.02864 -0.00931 168 3PZ -0.06407 -0.05652 0.03127 -0.02425 -0.02963 169 4XX 0.00497 0.00520 0.00493 0.00303 0.00340 170 4YY 0.00434 0.00233 0.00108 -0.00265 0.00113 171 4ZZ -0.00850 0.00370 -0.00569 0.00102 -0.00309 172 4XY -0.00941 -0.00425 0.00179 0.00214 -0.00152 173 4XZ -0.00104 -0.00578 0.00025 -0.00086 0.00111 174 4YZ 0.00308 0.00522 -0.00470 -0.00169 -0.00029 175 23 O 1S 0.00720 -0.02204 0.00010 0.00839 -0.00190 176 2S -0.01528 0.04462 -0.00143 -0.01356 0.00722 177 2PX -0.03136 -0.03900 -0.06130 0.00425 -0.00345 178 2PY -0.01759 -0.12851 -0.02258 0.07209 0.02405 179 2PZ -0.05472 -0.01854 -0.06055 -0.04182 -0.03839 180 3S -0.04175 0.08731 0.00886 -0.03794 -0.00345 181 3PX -0.03640 -0.03136 -0.05162 -0.00043 -0.01114 182 3PY -0.00842 -0.08187 -0.00997 0.05022 0.01958 183 3PZ -0.04921 -0.02234 -0.05508 -0.03131 -0.03401 184 4XX 0.00422 0.00070 0.00177 0.00133 0.00260 185 4YY 0.00110 -0.00732 -0.00045 0.00374 0.00171 186 4ZZ -0.00165 -0.00196 -0.00144 0.00125 -0.00161 187 4XY -0.00029 -0.00006 -0.00314 -0.00169 -0.00009 188 4XZ -0.00038 -0.00026 0.00114 -0.00043 -0.00069 189 4YZ 0.00014 0.00025 0.00006 -0.00031 -0.00022 146 147 148 149 150 146 4XX 0.00257 147 4YY -0.00066 0.00122 148 4ZZ -0.00051 -0.00036 0.00177 149 4XY -0.00076 0.00008 0.00055 0.00157 150 4XZ -0.00029 0.00086 -0.00049 0.00038 0.00159 151 4YZ 0.00050 -0.00003 0.00000 -0.00056 -0.00008 152 18 H 1S 0.00094 0.00056 -0.00333 -0.00174 0.00116 153 2S 0.00365 0.00073 -0.00571 -0.00256 0.00166 154 19 H 1S 0.00263 0.00051 0.00228 -0.00243 -0.00114 155 2S 0.00349 -0.00296 0.00487 -0.00041 -0.00216 156 20 H 1S -0.00934 -0.00167 0.00676 0.00634 -0.00355 157 2S -0.00724 -0.00147 0.00845 0.00604 -0.00266 158 21 H 1S -0.00398 -0.00002 0.00291 0.00086 -0.00022 159 2S -0.00782 0.00013 0.00705 0.00259 -0.00116 160 22 O 1S -0.00322 0.00182 -0.00090 0.00469 0.00505 161 2S 0.00839 -0.00409 0.00235 -0.01079 -0.01161 162 2PX -0.00944 -0.00918 0.01399 -0.00448 -0.02004 163 2PY -0.01045 0.01653 -0.00639 -0.01261 0.01476 164 2PZ -0.02940 0.00565 0.02476 0.01651 0.00340 165 3S 0.00467 -0.00025 0.00268 -0.01468 -0.00972 166 3PX -0.00783 -0.00558 0.01124 0.00028 -0.01186 167 3PY -0.00631 0.01096 -0.00437 -0.00711 0.01042 168 3PZ -0.02040 0.00316 0.01746 0.01091 0.00065 169 4XX -0.00032 -0.00004 0.00019 -0.00022 -0.00006 170 4YY 0.00061 -0.00085 0.00032 0.00094 -0.00074 171 4ZZ 0.00039 0.00003 -0.00048 -0.00014 0.00023 172 4XY 0.00057 0.00024 -0.00030 0.00006 0.00079 173 4XZ 0.00006 0.00022 -0.00002 0.00024 0.00065 174 4YZ 0.00114 -0.00030 -0.00107 -0.00033 -0.00029 175 23 O 1S 0.00001 -0.00112 -0.00027 -0.00006 -0.00024 176 2S 0.00037 0.00166 0.00067 -0.00010 0.00049 177 2PX -0.00316 0.00309 0.00288 0.00582 0.00024 178 2PY -0.00009 0.00537 -0.00049 0.00299 0.00140 179 2PZ -0.00257 -0.00238 0.00310 -0.00420 -0.00090 180 3S -0.00164 0.00285 -0.00036 -0.00068 0.00291 181 3PX -0.00260 0.00146 0.00278 0.00413 0.00006 182 3PY -0.00019 0.00403 -0.00066 0.00134 0.00124 183 3PZ -0.00153 -0.00135 0.00229 -0.00166 -0.00035 184 4XX -0.00003 0.00007 -0.00004 -0.00054 -0.00008 185 4YY 0.00023 0.00005 -0.00002 0.00036 -0.00014 186 4ZZ 0.00020 -0.00008 0.00005 0.00011 0.00004 187 4XY -0.00042 0.00039 -0.00015 0.00033 0.00011 188 4XZ 0.00002 -0.00029 0.00022 0.00000 -0.00009 189 4YZ 0.00011 -0.00036 0.00031 -0.00040 -0.00015 151 152 153 154 155 151 4YZ 0.00181 152 18 H 1S -0.00005 0.22383 153 2S 0.00088 0.16993 0.15541 154 19 H 1S 0.00701 -0.00859 -0.01971 0.21512 155 2S 0.00665 -0.02132 -0.03374 0.15897 0.14253 156 20 H 1S -0.01346 -0.00859 -0.01971 -0.00991 -0.00501 157 2S -0.01024 -0.02133 -0.03375 -0.00501 -0.00013 158 21 H 1S 0.00136 -0.04283 -0.07923 0.00316 0.01187 159 2S 0.00381 -0.08777 -0.11038 0.00886 0.02653 160 22 O 1S -0.00413 0.01124 0.00726 -0.00278 -0.00197 161 2S 0.00922 -0.02518 -0.01492 0.00879 0.00719 162 2PX 0.01220 -0.00179 -0.02318 0.02791 0.05716 163 2PY 0.00927 0.01430 0.03434 -0.02038 -0.04583 164 2PZ -0.00085 -0.06392 -0.11716 -0.00865 0.00698 165 3S 0.01448 -0.05215 -0.03218 0.01001 -0.00122 166 3PX 0.00699 -0.01058 -0.03131 0.02086 0.04128 167 3PY 0.00564 0.00658 0.02009 -0.01408 -0.02973 168 3PZ 0.00082 -0.05249 -0.08466 -0.00678 0.00659 169 4XX -0.00013 0.00088 -0.00048 -0.00019 0.00011 170 4YY -0.00074 0.00015 -0.00212 0.00068 0.00223 171 4ZZ -0.00017 0.00490 0.00625 -0.00004 -0.00076 172 4XY -0.00053 0.00129 0.00065 0.00091 -0.00028 173 4XZ -0.00001 -0.00491 -0.00411 0.00086 0.00097 174 4YZ 0.00010 -0.00201 0.00131 -0.00058 -0.00074 175 23 O 1S 0.00031 0.01124 0.00726 0.01282 0.01379 176 2S -0.00054 -0.02518 -0.01492 -0.02690 -0.02820 177 2PX -0.00542 -0.00180 -0.02319 -0.01029 -0.00388 178 2PY -0.00364 -0.01429 -0.03432 0.02052 0.02785 179 2PZ 0.00347 -0.06393 -0.11718 0.05199 0.09371 180 3S -0.00097 -0.05216 -0.03219 -0.06286 -0.05494 181 3PX -0.00252 -0.01059 -0.03132 0.00200 0.01335 182 3PY -0.00270 -0.00657 -0.02007 0.01346 0.01589 183 3PZ 0.00313 -0.05250 -0.08468 0.04015 0.06767 184 4XX -0.00008 0.00088 -0.00048 0.00262 0.00065 185 4YY -0.00034 0.00015 -0.00211 0.00078 0.00208 186 4ZZ 0.00041 0.00490 0.00625 0.00410 0.00236 187 4XY -0.00019 -0.00129 -0.00065 -0.00297 -0.00282 188 4XZ -0.00008 -0.00491 -0.00411 -0.00342 -0.00108 189 4YZ 0.00004 0.00201 -0.00132 0.00327 0.00477 156 157 158 159 160 156 20 H 1S 0.21513 157 2S 0.15898 0.14255 158 21 H 1S 0.00316 0.01188 0.22402 159 2S 0.00887 0.02655 0.19018 0.21161 160 22 O 1S 0.01282 0.01378 0.00800 0.00099 2.07561 161 2S -0.02690 -0.02819 -0.02059 -0.00588 -0.17780 162 2PX -0.01028 -0.00386 0.06402 0.12382 0.00635 163 2PY -0.02051 -0.02784 0.01287 0.03427 -0.03934 164 2PZ 0.05200 0.09375 0.05218 0.13132 -0.01476 165 3S -0.06285 -0.05493 -0.03249 0.00359 -0.24637 166 3PX 0.00200 0.01336 0.05656 0.09829 0.00454 167 3PY -0.01346 -0.01588 0.00786 0.02122 -0.02575 168 3PZ 0.04016 0.06770 0.04857 0.10798 -0.01068 169 4XX 0.00262 0.00065 0.00534 0.00405 -0.01619 170 4YY 0.00078 0.00208 -0.00056 -0.00324 -0.01262 171 4ZZ 0.00410 0.00236 -0.00300 -0.00390 -0.01277 172 4XY 0.00297 0.00282 0.00115 -0.00318 -0.00166 173 4XZ -0.00342 -0.00108 0.00171 0.00188 0.00340 174 4YZ -0.00327 -0.00477 0.00049 -0.00198 0.00109 175 23 O 1S -0.00279 -0.00197 0.00800 0.00099 0.00077 176 2S 0.00879 0.00719 -0.02060 -0.00589 -0.00159 177 2PX 0.02792 0.05717 0.06403 0.12384 0.00911 178 2PY 0.02037 0.04582 -0.01287 -0.03427 0.01113 179 2PZ -0.00864 0.00701 0.05219 0.13132 -0.00308 180 3S 0.01002 -0.00120 -0.03249 0.00359 -0.01101 181 3PX 0.02086 0.04129 0.05656 0.09831 0.01177 182 3PY 0.01408 0.02973 -0.00785 -0.02122 0.00499 183 3PZ -0.00677 0.00661 0.04858 0.10798 -0.00395 184 4XX -0.00019 0.00011 0.00535 0.00405 0.00000 185 4YY 0.00068 0.00223 -0.00056 -0.00325 0.00031 186 4ZZ -0.00004 -0.00076 -0.00300 -0.00390 -0.00004 187 4XY -0.00091 0.00028 -0.00115 0.00318 0.00099 188 4XZ 0.00087 0.00097 0.00171 0.00188 -0.00039 189 4YZ 0.00058 0.00074 -0.00049 0.00198 -0.00056 161 162 163 164 165 161 2S 0.50274 162 2PX -0.01601 0.61887 163 2PY 0.07419 -0.05189 0.66750 164 2PZ 0.02199 0.12919 0.00013 0.74390 165 3S 0.59443 -0.01664 0.21220 0.11226 0.76078 166 3PX -0.01072 0.37206 -0.06153 0.14982 -0.01065 167 3PY 0.04949 -0.05989 0.42596 0.00043 0.13514 168 3PZ 0.01636 0.13505 0.00832 0.49387 0.07663 169 4XX -0.00080 0.00623 0.00494 0.00255 -0.00067 170 4YY -0.00841 0.00036 -0.04101 0.00097 -0.01783 171 4ZZ -0.00781 -0.00492 0.00627 -0.01863 -0.01081 172 4XY 0.00377 -0.02714 0.00460 -0.00501 0.00352 173 4XZ -0.00727 -0.00844 0.00122 0.00374 -0.00700 174 4YZ -0.00217 -0.00341 -0.00833 -0.02953 -0.00677 175 23 O 1S -0.00159 0.00911 -0.01112 -0.00308 -0.01101 176 2S 0.00452 -0.01814 0.02883 0.00326 0.02307 177 2PX -0.01813 0.00975 0.00657 0.01637 -0.07522 178 2PY -0.02883 -0.00655 0.13504 -0.00430 -0.06167 179 2PZ 0.00327 0.01637 0.00430 -0.01316 0.01878 180 3S 0.02306 -0.07521 0.06165 0.01881 0.06979 181 3PX -0.02563 0.02104 0.00495 0.01561 -0.06316 182 3PY -0.01322 -0.01229 0.10395 -0.00629 -0.03230 183 3PZ 0.00690 0.01001 0.00412 -0.01055 0.01397 184 4XX 0.00009 0.00255 0.00359 -0.00262 0.00031 185 4YY -0.00108 -0.00115 -0.00255 -0.00063 -0.00505 186 4ZZ 0.00051 0.00203 0.00079 -0.00134 0.00033 187 4XY -0.00234 0.00159 0.00245 0.00156 -0.00364 188 4XZ 0.00094 0.00036 -0.00260 0.00269 0.00163 189 4YZ 0.00137 0.00055 -0.00314 -0.00084 0.00165 166 167 168 169 170 166 3PX 0.23552 167 3PY -0.05356 0.27452 168 3PZ 0.12922 0.00426 0.33564 169 4XX 0.00334 0.00251 0.00185 0.00074 170 4YY 0.00225 -0.02579 -0.00021 -0.00028 0.00293 171 4ZZ -0.00471 0.00415 -0.01189 0.00002 -0.00029 172 4XY -0.01606 0.00407 -0.00536 -0.00009 -0.00013 173 4XZ -0.00439 0.00133 0.00178 -0.00011 0.00005 174 4YZ -0.00422 -0.00517 -0.01899 -0.00027 0.00043 175 23 O 1S 0.01177 -0.00498 -0.00395 0.00000 0.00031 176 2S -0.02563 0.01321 0.00689 0.00009 -0.00108 177 2PX 0.02103 0.01231 0.01002 0.00255 -0.00115 178 2PY -0.00494 0.10396 -0.00412 -0.00359 0.00255 179 2PZ 0.01561 0.00629 -0.01055 -0.00262 -0.00063 180 3S -0.06315 0.03228 0.01399 0.00030 -0.00505 181 3PX 0.02455 0.00923 0.01265 0.00108 -0.00019 182 3PY -0.00922 0.07745 -0.00650 -0.00177 0.00042 183 3PZ 0.01264 0.00650 -0.00577 -0.00182 -0.00090 184 4XX 0.00108 0.00177 -0.00182 0.00036 -0.00033 185 4YY -0.00019 -0.00042 -0.00090 -0.00033 0.00088 186 4ZZ 0.00127 0.00037 -0.00048 0.00001 -0.00023 187 4XY 0.00128 0.00200 0.00105 -0.00004 -0.00016 188 4XZ 0.00074 -0.00161 0.00200 -0.00003 0.00012 189 4YZ 0.00027 -0.00232 -0.00130 0.00004 0.00005 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00025 0.00154 173 4XZ -0.00011 0.00035 0.00055 174 4YZ 0.00061 -0.00006 -0.00011 0.00156 175 23 O 1S -0.00004 -0.00099 -0.00039 0.00056 2.07561 176 2S 0.00051 0.00234 0.00094 -0.00137 -0.17779 177 2PX 0.00203 -0.00159 0.00036 -0.00055 0.00634 178 2PY -0.00079 0.00245 0.00260 -0.00314 0.03934 179 2PZ -0.00134 -0.00156 0.00269 0.00084 -0.01476 180 3S 0.00033 0.00364 0.00163 -0.00165 -0.24634 181 3PX 0.00127 -0.00128 0.00074 -0.00027 0.00454 182 3PY -0.00037 0.00200 0.00161 -0.00232 0.02576 183 3PZ -0.00047 -0.00105 0.00200 0.00130 -0.01068 184 4XX 0.00001 0.00004 -0.00003 -0.00004 -0.01619 185 4YY -0.00023 0.00016 0.00012 -0.00005 -0.01262 186 4ZZ 0.00030 -0.00004 -0.00017 0.00001 -0.01277 187 4XY 0.00004 -0.00043 0.00001 0.00006 0.00166 188 4XZ -0.00017 -0.00001 0.00010 0.00001 0.00340 189 4YZ -0.00001 0.00006 -0.00001 -0.00017 -0.00109 176 177 178 179 180 176 2S 0.50274 177 2PX -0.01600 0.61889 178 2PY -0.07419 0.05189 0.66754 179 2PZ 0.02199 0.12919 -0.00014 0.74388 180 3S 0.59440 -0.01659 -0.21222 0.11225 0.76070 181 3PX -0.01072 0.37206 0.06154 0.14983 -0.01062 182 3PY -0.04951 0.05990 0.42597 -0.00044 -0.13517 183 3PZ 0.01636 0.13506 -0.00833 0.49384 0.07662 184 4XX -0.00079 0.00623 -0.00495 0.00255 -0.00067 185 4YY -0.00842 0.00036 0.04101 0.00096 -0.01783 186 4ZZ -0.00781 -0.00492 -0.00627 -0.01863 -0.01080 187 4XY -0.00377 0.02714 0.00460 0.00501 -0.00352 188 4XZ -0.00727 -0.00844 -0.00122 0.00374 -0.00700 189 4YZ 0.00217 0.00342 -0.00833 0.02953 0.00677 181 182 183 184 185 181 3PX 0.23552 182 3PY 0.05357 0.27452 183 3PZ 0.12923 -0.00427 0.33562 184 4XX 0.00333 -0.00251 0.00185 0.00074 185 4YY 0.00225 0.02579 -0.00021 -0.00028 0.00293 186 4ZZ -0.00471 -0.00415 -0.01189 0.00002 -0.00029 187 4XY 0.01606 0.00407 0.00536 0.00009 0.00013 188 4XZ -0.00439 -0.00133 0.00178 -0.00011 0.00005 189 4YZ 0.00422 -0.00517 0.01899 0.00027 -0.00043 186 187 188 189 186 4ZZ 0.00115 187 4XY -0.00025 0.00154 188 4XZ -0.00011 -0.00035 0.00055 189 4YZ -0.00061 -0.00006 0.00011 0.00156 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05494 2 2S -0.01338 0.32600 3 2PX 0.00000 0.00000 0.34895 4 2PY 0.00000 0.00000 0.00000 0.41140 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39185 6 3S -0.03626 0.23450 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11484 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07562 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 10 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 11 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 12 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00197 0.03104 0.00169 0.09662 0.00025 17 2S -0.00122 0.01265 0.00088 0.06397 -0.00001 18 3 C 1S 0.00000 -0.00055 -0.00010 -0.00069 -0.00217 19 2S -0.00060 0.01175 0.00158 0.00980 0.03226 20 2PX -0.00008 0.00109 0.01558 -0.00035 0.01189 21 2PY -0.00064 0.00958 0.00035 -0.00036 0.02711 22 2PZ -0.00230 0.03309 0.00938 0.02654 0.03731 23 3S 0.00057 0.00548 0.00072 0.01080 0.01332 24 3PX 0.00019 -0.00087 0.02581 -0.00098 0.00536 25 3PY -0.00040 0.00362 -0.00025 0.00130 0.01498 26 3PZ -0.00061 0.01568 0.00447 0.00875 0.00074 27 4XX 0.00001 -0.00036 0.00004 -0.00019 -0.00062 28 4YY 0.00001 -0.00045 -0.00002 -0.00027 -0.00070 29 4ZZ -0.00012 0.00170 0.00041 0.00200 -0.00077 30 4XY -0.00001 0.00010 0.00035 0.00000 0.00029 31 4XZ -0.00002 0.00017 0.00110 0.00021 0.00021 32 4YZ -0.00014 0.00145 0.00028 -0.00003 0.00176 33 4 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 34 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00016 37 2PX 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 38 2PY 0.00000 -0.00030 0.00000 -0.00052 -0.00036 39 2PZ 0.00000 -0.00005 -0.00001 -0.00005 -0.00005 40 3S -0.00001 -0.00108 -0.00004 -0.00519 0.00148 41 3PX 0.00000 -0.00010 -0.00102 0.00000 0.00004 42 3PY 0.00010 -0.00226 -0.00028 -0.00558 0.00101 43 3PZ -0.00009 0.00033 -0.00020 0.00027 0.00049 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00002 0.00001 0.00006 0.00003 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 47 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00002 0.00000 -0.00006 0.00000 54 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 55 2PY 0.00000 -0.00006 0.00000 -0.00019 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 57 3S 0.00007 -0.00081 0.00000 -0.00121 0.00000 58 3PX 0.00000 0.00000 -0.00162 0.00000 0.00000 59 3PY 0.00010 -0.00055 0.00000 0.00107 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00002 0.00000 0.00006 0.00000 69 9 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 70 2S -0.00020 0.00515 0.00949 0.00422 0.01170 71 2PX -0.00064 0.01324 0.00746 0.00781 0.02214 72 2PY -0.00019 0.00379 0.00741 -0.00061 0.00603 73 2PZ -0.00062 0.01221 0.01973 0.00705 0.00976 74 3S 0.00028 0.00640 0.00841 0.01038 0.01788 75 3PX -0.00067 0.01063 -0.00107 0.00493 0.01371 76 3PY -0.00022 0.00174 0.00521 0.00043 0.00355 77 3PZ -0.00061 0.01010 0.01286 0.00454 -0.00081 78 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 79 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 80 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 81 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 82 4XZ -0.00007 0.00120 0.00038 0.00065 0.00044 83 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 86 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 87 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 88 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 89 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 90 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 91 3PY 0.00009 -0.00230 -0.00058 -0.00465 -0.00096 92 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 99 11 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 100 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00842 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00006 0.00021 0.00010 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00008 0.00000 0.00015 0.00016 105 14 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 106 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00002 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 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 -0.00001 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 128 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 129 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00026 130 3PZ 0.00000 -0.00029 -0.00014 -0.00013 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 139 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 140 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 141 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 142 3S 0.00014 -0.00004 0.00261 0.00094 -0.00004 143 3PX 0.00009 -0.00126 0.00616 0.00128 0.00484 144 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 145 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 146 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 147 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 148 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 149 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 150 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 151 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00005 0.00004 0.00005 156 20 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 157 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00194 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 166 3PX 0.00000 -0.00022 -0.00135 -0.00002 -0.00006 167 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 168 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 169 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.29356 7 3PX 0.00000 0.13457 8 3PY 0.00000 0.00000 0.05436 9 3PZ 0.00000 0.00000 0.00000 0.08688 10 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 11 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 12 4ZZ -0.00501 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 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 17 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 18 3 C 1S -0.00073 0.00003 -0.00067 -0.00155 0.00001 19 2S 0.01369 -0.00012 0.00769 0.01811 -0.00053 20 2PX 0.00012 0.02858 -0.00075 0.00651 0.00006 21 2PY 0.00627 -0.00001 -0.00083 0.01221 -0.00020 22 2PZ 0.03439 0.00427 0.01065 0.00354 -0.00091 23 3S -0.01158 0.00067 0.00480 0.00210 -0.00040 24 3PX -0.00246 0.04680 -0.00117 0.00505 -0.00018 25 3PY 0.00205 -0.00111 0.00079 0.01102 -0.00046 26 3PZ 0.01608 0.00456 0.00413 0.00065 -0.00021 27 4XX -0.00084 -0.00011 -0.00027 -0.00018 0.00002 28 4YY -0.00065 -0.00014 -0.00054 -0.00048 -0.00001 29 4ZZ 0.00204 0.00051 0.00077 -0.00084 0.00001 30 4XY 0.00005 0.00034 0.00000 0.00009 0.00000 31 4XZ 0.00000 0.00069 0.00000 0.00003 0.00000 32 4YZ 0.00074 0.00003 0.00005 0.00010 -0.00005 33 4 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 34 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 35 5 C 1S 0.00005 0.00000 0.00007 0.00007 0.00000 36 2S -0.00115 -0.00001 -0.00138 -0.00140 0.00000 37 2PX -0.00026 -0.00115 -0.00035 -0.00034 0.00000 38 2PY -0.00152 -0.00027 0.00058 -0.00242 0.00000 39 2PZ -0.00166 -0.00016 -0.00015 -0.00021 0.00000 40 3S -0.00123 -0.00079 -0.00657 0.00329 -0.00007 41 3PX -0.00022 -0.00494 -0.00034 -0.00048 0.00000 42 3PY -0.00338 -0.00136 -0.00205 0.00197 -0.00017 43 3PZ -0.00104 -0.00076 0.00089 -0.00058 -0.00006 44 4XX 0.00003 0.00001 0.00000 -0.00001 0.00000 45 4YY 0.00012 0.00003 0.00017 -0.00003 0.00000 46 4ZZ 0.00003 -0.00003 0.00007 0.00011 0.00000 47 4XY 0.00000 0.00022 -0.00001 0.00006 0.00000 48 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 49 4YZ 0.00022 0.00003 0.00021 0.00003 0.00000 50 6 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 51 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 52 7 C 1S 0.00007 0.00000 0.00010 0.00000 0.00000 53 2S -0.00081 0.00000 -0.00055 0.00000 0.00000 54 2PX 0.00000 -0.00162 0.00000 0.00000 0.00000 55 2PY -0.00121 0.00000 0.00107 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 57 3S -0.00459 0.00000 -0.00156 0.00000 0.00000 58 3PX 0.00000 -0.00866 0.00000 0.00000 0.00000 59 3PY -0.00156 0.00000 0.00452 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 -0.00320 0.00000 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 63 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 64 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 67 8 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 68 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 69 9 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 70 2S 0.00399 0.00415 0.00297 0.00604 0.00042 71 2PX 0.01012 -0.00083 0.00089 0.01048 -0.00061 72 2PY 0.00280 0.00414 -0.00148 0.00316 0.00035 73 2PZ 0.01394 0.00690 0.00184 -0.00057 0.00093 74 3S -0.00481 -0.00512 0.00621 0.01216 0.00131 75 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 76 3PY 0.00027 0.00441 -0.00069 0.00153 0.00037 77 3PZ 0.00942 0.00661 0.00083 -0.00343 0.00097 78 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 79 4YY -0.00034 0.00012 -0.00035 -0.00033 -0.00003 80 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 81 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 82 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 83 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 84 10 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 85 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 86 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 87 2PY -0.00115 -0.00077 -0.00109 -0.00094 -0.00001 88 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 89 3S -0.00131 0.00307 -0.00620 -0.00390 -0.00008 90 3PX 0.00110 0.00056 0.00211 -0.00137 0.00000 91 3PY -0.00452 -0.00001 -0.00397 -0.00237 -0.00013 92 3PZ -0.00082 -0.00002 0.00054 0.00059 -0.00002 93 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 94 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 95 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 96 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 97 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 98 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 99 11 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 100 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 101 12 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 102 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 103 13 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 104 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 105 14 H 1S -0.00075 -0.00497 0.00025 -0.00047 0.00013 106 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00000 0.00000 109 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00004 0.00019 0.00001 0.00001 0.00000 113 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 114 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 116 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 123 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 124 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 125 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 126 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 127 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 128 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 129 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 130 3PZ -0.00048 -0.00121 0.00043 -0.00008 0.00003 131 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 132 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 133 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 134 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 135 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 136 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 137 17 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 138 2S -0.00009 0.00035 0.00032 0.00091 0.00002 139 2PX -0.00022 0.00670 0.00053 0.00443 0.00007 140 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 141 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 142 3S 0.00281 0.00466 0.00185 0.00257 0.00019 143 3PX -0.00116 0.00921 0.00120 0.00994 0.00050 144 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 145 3PZ 0.00367 0.01035 0.00121 -0.00078 0.00022 146 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 147 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 148 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 149 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 150 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 151 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 154 19 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 155 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 156 20 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 157 2S -0.00506 -0.00782 -0.00004 -0.00548 -0.00003 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 160 22 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 161 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 162 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 163 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 164 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 165 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 166 3PX -0.00356 -0.00697 -0.00044 -0.00072 0.00005 167 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 168 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 169 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 170 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 171 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 177 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 178 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 181 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 182 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 183 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00185 12 4ZZ -0.00028 0.00134 13 4XY 0.00000 0.00000 0.00038 14 4XZ 0.00000 0.00000 0.00000 0.00090 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 16 2 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 17 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 18 3 C 1S 0.00002 -0.00014 -0.00001 -0.00002 -0.00013 19 2S -0.00045 0.00189 0.00009 0.00017 0.00141 20 2PX -0.00001 0.00050 0.00029 0.00134 0.00027 21 2PY -0.00025 0.00199 0.00000 0.00012 -0.00004 22 2PZ -0.00035 -0.00092 0.00026 0.00019 0.00193 23 3S -0.00145 0.00253 0.00003 0.00004 0.00037 24 3PX -0.00002 0.00048 0.00021 0.00103 0.00002 25 3PY -0.00041 0.00106 -0.00001 -0.00002 -0.00001 26 3PZ -0.00028 -0.00076 0.00004 0.00003 0.00005 27 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 28 4YY 0.00004 -0.00012 0.00000 -0.00002 0.00000 29 4ZZ -0.00017 0.00004 0.00000 0.00004 -0.00008 30 4XY 0.00000 -0.00002 0.00000 -0.00001 0.00000 31 4XZ -0.00004 0.00005 0.00002 -0.00003 -0.00001 32 4YZ 0.00001 -0.00009 0.00000 -0.00003 0.00002 33 4 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 34 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00003 -0.00001 0.00000 0.00000 0.00001 37 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 38 2PY 0.00014 -0.00002 0.00000 0.00000 0.00009 39 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 40 3S 0.00044 -0.00011 0.00000 -0.00002 0.00013 41 3PX -0.00002 0.00003 0.00005 0.00010 0.00000 42 3PY 0.00071 -0.00016 0.00000 -0.00001 0.00016 43 3PZ 0.00000 0.00000 0.00001 0.00000 0.00002 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00002 0.00001 0.00000 0.00000 0.00000 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00002 0.00001 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 59 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 70 2S -0.00028 0.00022 0.00037 0.00108 0.00043 71 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 72 2PY -0.00006 0.00030 0.00004 0.00059 0.00003 73 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 74 3S -0.00156 0.00064 0.00018 0.00073 0.00027 75 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 76 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 77 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 78 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 79 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 80 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 83 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 90 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 91 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 92 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 100 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 106 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 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 0.00002 0.00000 0.00000 0.00001 0.00001 128 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 129 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 130 3PZ -0.00001 0.00001 0.00001 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00003 0.00000 139 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 140 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 141 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 142 3S -0.00014 0.00001 0.00002 0.00013 0.00000 143 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 144 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 145 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 157 2S -0.00001 0.00011 0.00000 0.00006 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21689 17 2S 0.11507 0.16312 18 3 C 1S 0.00000 0.00019 2.05282 19 2S -0.00019 -0.00279 -0.01370 0.32755 20 2PX 0.00000 0.00008 0.00000 0.00000 0.35515 21 2PY -0.00048 -0.00661 0.00000 0.00000 0.00000 22 2PZ -0.00026 -0.00295 0.00000 0.00000 0.00000 23 3S -0.00397 -0.01341 -0.02917 0.19680 0.00000 24 3PX 0.00003 0.00028 0.00000 0.00000 0.12496 25 3PY -0.00003 -0.00224 0.00000 0.00000 0.00000 26 3PZ -0.00158 -0.00516 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00098 -0.00926 0.00000 28 4YY 0.00009 0.00098 -0.00134 -0.00220 0.00000 29 4ZZ -0.00003 -0.00058 -0.00141 -0.00118 0.00000 30 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 31 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 32 4YZ 0.00006 0.00016 0.00000 0.00000 0.00000 33 4 H 1S -0.00002 -0.00108 -0.00201 0.03151 0.01630 34 2S -0.00105 -0.00576 -0.00121 0.01248 0.01124 35 5 C 1S 0.00000 0.00000 0.00000 -0.00046 0.00000 36 2S 0.00000 0.00013 -0.00046 0.00935 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.01518 38 2PY 0.00000 0.00052 -0.00253 0.03966 0.00000 39 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 40 3S 0.00014 0.00203 -0.00031 0.01099 0.00000 41 3PX 0.00000 -0.00002 0.00000 0.00000 0.02443 42 3PY 0.00034 0.00381 -0.00167 0.02306 0.00000 43 3PZ -0.00001 0.00011 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00000 -0.00038 0.00000 45 4YY 0.00000 -0.00001 -0.00026 0.00361 0.00000 46 4ZZ 0.00000 0.00000 0.00000 -0.00051 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00204 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 -0.00017 -0.00001 51 2S 0.00000 -0.00014 0.00019 -0.00255 -0.00037 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00002 0.00000 -0.00009 -0.00002 54 2PX 0.00000 0.00000 0.00000 0.00000 -0.00004 55 2PY 0.00000 0.00006 0.00000 -0.00024 -0.00002 56 2PZ 0.00000 0.00000 0.00000 -0.00016 -0.00002 57 3S 0.00000 0.00022 0.00005 -0.00115 -0.00026 58 3PX 0.00000 0.00003 0.00000 -0.00001 -0.00115 59 3PY -0.00002 -0.00012 0.00007 -0.00138 -0.00035 60 3PZ 0.00000 0.00001 0.00007 -0.00140 -0.00034 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00003 0.00000 63 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00013 0.00000 69 9 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 70 2S -0.00012 -0.00246 0.00000 -0.00004 -0.00006 71 2PX -0.00015 -0.00265 0.00000 -0.00006 0.00004 72 2PY -0.00028 -0.00439 0.00000 0.00000 0.00000 73 2PZ -0.00011 -0.00188 0.00000 -0.00018 -0.00015 74 3S -0.00433 -0.01673 0.00004 -0.00071 -0.00205 75 3PX -0.00193 -0.00635 0.00004 -0.00086 0.00011 76 3PY -0.00115 -0.00515 0.00000 0.00003 0.00004 77 3PZ -0.00145 -0.00463 0.00012 -0.00201 -0.00037 78 4XX 0.00000 -0.00017 0.00000 0.00000 -0.00001 79 4YY 0.00004 0.00064 0.00000 0.00000 0.00000 80 4ZZ -0.00001 -0.00018 0.00000 0.00002 0.00006 81 4XY 0.00002 0.00005 0.00000 0.00000 0.00000 82 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 83 4YZ 0.00002 0.00005 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00006 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00028 0.00000 0.00000 0.00001 88 2PZ 0.00000 0.00002 0.00000 -0.00001 -0.00001 89 3S 0.00008 0.00133 0.00002 -0.00042 -0.00012 90 3PX 0.00000 0.00008 0.00001 -0.00016 -0.00001 91 3PY 0.00023 0.00299 0.00001 -0.00023 0.00041 92 3PZ 0.00000 0.00013 0.00001 -0.00023 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00001 -0.00029 0.00000 0.00000 0.00000 100 2S -0.00039 -0.00053 0.00000 0.00014 0.00018 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00010 0.00000 0.00001 0.00010 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 -0.00010 0.00000 0.00000 -0.00001 106 2S -0.00016 -0.00027 0.00000 -0.00004 -0.00059 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00000 0.00000 -0.00002 113 3PX 0.00000 -0.00002 0.00000 0.00000 0.00023 114 3PY 0.00000 -0.00003 0.00000 0.00000 0.00003 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 127 3S 0.00001 0.00040 0.00000 -0.00015 -0.00017 128 3PX 0.00000 0.00007 0.00000 0.00000 -0.00053 129 3PY 0.00003 0.00037 0.00000 -0.00010 0.00037 130 3PZ 0.00000 0.00002 0.00000 -0.00019 -0.00080 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 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00014 0.00000 0.00000 -0.00001 139 2PX -0.00001 -0.00057 0.00000 -0.00001 -0.00002 140 2PY -0.00001 -0.00047 0.00000 0.00000 0.00000 141 2PZ 0.00000 -0.00021 0.00000 -0.00002 0.00000 142 3S -0.00045 -0.00291 0.00001 0.00008 -0.00034 143 3PX -0.00066 -0.00300 0.00002 -0.00065 -0.00035 144 3PY 0.00017 0.00034 0.00000 0.00000 0.00000 145 3PZ -0.00012 -0.00089 0.00004 -0.00032 -0.00045 146 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00005 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 151 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00004 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00004 0.00000 0.00000 0.00002 156 20 H 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 157 2S -0.00007 0.00021 0.00000 0.00003 -0.00008 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00004 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00001 0.00036 0.00000 -0.00002 -0.00015 166 3PX -0.00001 0.00001 0.00000 -0.00007 -0.00015 167 3PY 0.00000 0.00025 0.00000 0.00000 -0.00004 168 3PZ 0.00000 0.00003 0.00000 -0.00004 -0.00005 169 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 -0.00001 0.00000 0.00000 0.00003 182 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2PY 0.41443 22 2PZ 0.00000 0.40212 23 3S 0.00000 0.00000 0.23666 24 3PX 0.00000 0.00000 0.00000 0.14682 25 3PY 0.07777 0.00000 0.00000 0.00000 0.05807 26 3PZ 0.00000 0.06992 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00540 0.00000 0.00000 28 4YY 0.00000 0.00000 -0.00177 0.00000 0.00000 29 4ZZ 0.00000 0.00000 0.00011 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.02419 0.05812 0.04222 0.00788 0.00986 34 2S 0.01527 0.03819 0.03625 0.00865 0.00742 35 5 C 1S -0.00253 0.00000 -0.00031 0.00000 -0.00167 36 2S 0.03966 0.00000 0.01099 0.00000 0.02306 37 2PX 0.00000 0.00000 0.00000 0.02443 0.00000 38 2PY 0.09673 0.00000 0.03106 0.00000 0.01798 39 2PZ 0.00000 0.00346 0.00000 0.00000 0.00000 40 3S 0.03106 0.00000 -0.00466 0.00000 0.01031 41 3PX 0.00000 0.00000 0.00000 0.04128 0.00000 42 3PY 0.01798 0.00000 0.01031 0.00000 0.00190 43 3PZ 0.00000 0.01020 0.00000 0.00000 0.00000 44 4XX -0.00084 0.00000 -0.00083 0.00000 -0.00069 45 4YY 0.00229 0.00000 0.00381 0.00000 0.00115 46 4ZZ -0.00133 0.00000 -0.00199 0.00000 -0.00204 47 4XY 0.00000 0.00000 0.00000 0.00130 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00201 0.00000 0.00000 0.00000 50 6 H 1S -0.00057 -0.00013 -0.00414 0.00006 -0.00333 51 2S -0.00816 -0.00201 -0.01644 -0.00017 -0.01333 52 7 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00010 53 2S -0.00030 -0.00005 -0.00108 -0.00010 -0.00226 54 2PX 0.00000 -0.00001 -0.00004 -0.00102 -0.00028 55 2PY -0.00052 -0.00005 -0.00519 0.00000 -0.00558 56 2PZ -0.00036 -0.00005 0.00148 0.00004 0.00101 57 3S -0.00152 -0.00166 -0.00123 -0.00022 -0.00338 58 3PX -0.00027 -0.00016 -0.00079 -0.00494 -0.00136 59 3PY 0.00058 -0.00015 -0.00657 -0.00034 -0.00205 60 3PZ -0.00242 -0.00021 0.00329 -0.00048 0.00197 61 4XX 0.00000 0.00000 -0.00007 0.00000 -0.00017 62 4YY 0.00014 0.00001 0.00044 -0.00002 0.00071 63 4ZZ -0.00002 0.00000 -0.00011 0.00003 -0.00016 64 4XY 0.00000 0.00000 0.00000 0.00005 0.00000 65 4XZ 0.00000 0.00000 -0.00002 0.00010 -0.00001 66 4YZ 0.00009 0.00000 0.00013 0.00000 0.00016 67 8 H 1S 0.00000 0.00000 0.00014 0.00000 0.00034 68 2S 0.00052 0.00003 0.00203 -0.00002 0.00381 69 9 C 1S 0.00000 0.00000 0.00002 0.00006 0.00000 70 2S 0.00000 -0.00014 -0.00047 -0.00094 -0.00004 71 2PX 0.00000 -0.00026 0.00037 0.00033 -0.00004 72 2PY 0.00000 0.00000 -0.00002 0.00002 0.00017 73 2PZ 0.00000 -0.00039 -0.00145 -0.00148 -0.00017 74 3S 0.00001 -0.00159 0.00196 -0.00722 -0.00019 75 3PX 0.00003 -0.00298 0.00125 -0.00006 -0.00003 76 3PY 0.00013 0.00007 0.00007 0.00010 0.00106 77 3PZ -0.00001 -0.00290 -0.00137 -0.00113 -0.00025 78 4XX 0.00000 0.00001 -0.00003 -0.00023 -0.00001 79 4YY 0.00000 0.00000 -0.00007 0.00001 0.00000 80 4ZZ 0.00000 0.00004 0.00018 0.00049 0.00002 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 82 4XZ 0.00000 0.00003 0.00002 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 84 10 C 1S 0.00000 0.00000 0.00002 0.00001 0.00001 85 2S 0.00000 0.00000 -0.00038 -0.00025 -0.00015 86 2PX -0.00001 0.00000 -0.00067 -0.00013 -0.00021 87 2PY 0.00001 -0.00002 -0.00021 0.00023 0.00009 88 2PZ -0.00002 0.00000 -0.00082 -0.00037 -0.00079 89 3S -0.00033 -0.00038 -0.00472 -0.00083 -0.00209 90 3PX -0.00039 0.00004 -0.00270 0.00002 -0.00093 91 3PY 0.00008 -0.00088 -0.00122 0.00171 -0.00003 92 3PZ -0.00044 -0.00001 -0.00311 -0.00033 -0.00223 93 4XX 0.00000 0.00000 -0.00001 0.00002 -0.00005 94 4YY 0.00000 0.00000 0.00001 -0.00003 0.00003 95 4ZZ 0.00000 0.00000 0.00003 -0.00001 0.00002 96 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 97 4XZ 0.00000 0.00000 -0.00003 0.00000 -0.00002 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 99 11 H 1S 0.00000 0.00000 0.00005 0.00007 0.00004 100 2S 0.00002 0.00021 0.00086 0.00129 0.00040 101 12 H 1S 0.00000 0.00000 0.00004 0.00007 -0.00002 102 2S -0.00001 -0.00002 0.00062 0.00138 -0.00036 103 13 H 1S 0.00000 0.00000 0.00001 0.00000 0.00002 104 2S 0.00000 -0.00001 0.00032 0.00000 0.00031 105 14 H 1S 0.00000 0.00000 -0.00013 -0.00083 -0.00001 106 2S 0.00000 0.00019 -0.00096 -0.00342 -0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00007 0.00000 109 2PX 0.00000 0.00000 0.00000 -0.00005 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 112 3S 0.00000 0.00000 0.00002 -0.00040 -0.00002 113 3PX 0.00000 0.00003 0.00002 0.00174 0.00003 114 3PY 0.00000 0.00000 0.00003 0.00024 -0.00004 115 3PZ 0.00000 0.00000 0.00003 0.00002 0.00002 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 123 2S 0.00000 0.00000 0.00000 -0.00029 -0.00003 124 2PX 0.00000 -0.00001 -0.00010 -0.00048 -0.00026 125 2PY 0.00000 0.00000 -0.00008 0.00014 0.00002 126 2PZ 0.00000 -0.00001 -0.00011 -0.00123 -0.00039 127 3S -0.00004 -0.00040 -0.00079 -0.00156 -0.00041 128 3PX -0.00022 -0.00056 -0.00069 -0.00149 -0.00149 129 3PY 0.00003 0.00002 -0.00029 0.00180 0.00008 130 3PZ -0.00008 -0.00077 -0.00045 -0.00467 -0.00119 131 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00001 0.00006 0.00001 134 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 135 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 136 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 138 2S 0.00000 -0.00002 -0.00003 -0.00059 0.00000 139 2PX 0.00000 -0.00004 0.00036 -0.00051 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00009 141 2PZ 0.00000 -0.00004 0.00011 -0.00063 0.00000 142 3S 0.00000 0.00017 0.00047 -0.00225 0.00000 143 3PX 0.00000 -0.00158 0.00174 -0.00125 0.00000 144 3PY -0.00004 -0.00001 0.00000 0.00000 -0.00020 145 3PZ 0.00000 0.00009 0.00066 -0.00274 0.00000 146 4XX 0.00000 0.00000 -0.00004 0.00004 0.00000 147 4YY 0.00000 0.00000 0.00000 -0.00003 0.00000 148 4ZZ 0.00000 0.00000 0.00007 0.00008 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 150 4XZ 0.00000 0.00001 0.00000 0.00008 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 152 18 H 1S 0.00000 0.00000 -0.00001 -0.00002 0.00000 153 2S 0.00000 0.00000 -0.00022 0.00020 -0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 155 2S 0.00001 0.00001 0.00014 0.00029 0.00024 156 20 H 1S 0.00000 0.00000 0.00002 -0.00006 0.00002 157 2S 0.00000 0.00002 0.00022 -0.00057 0.00020 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00001 0.00011 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 -0.00004 -0.00009 0.00000 162 2PX 0.00000 0.00000 0.00012 -0.00009 -0.00001 163 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00001 164 2PZ 0.00000 0.00000 0.00015 0.00008 -0.00003 165 3S 0.00000 -0.00006 -0.00009 -0.00141 -0.00002 166 3PX 0.00000 -0.00006 0.00108 0.00001 -0.00010 167 3PY 0.00000 -0.00001 0.00004 -0.00038 -0.00009 168 3PZ -0.00001 0.00002 0.00114 0.00081 -0.00014 169 4XX 0.00000 0.00000 0.00001 0.00001 0.00000 170 4YY 0.00000 0.00000 0.00000 -0.00003 0.00000 171 4ZZ 0.00000 0.00000 -0.00001 0.00003 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00001 0.00001 0.00000 177 2PX 0.00000 0.00000 0.00001 0.00006 0.00001 178 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00001 0.00007 0.00000 180 3S 0.00000 0.00000 0.00005 -0.00003 0.00000 181 3PX 0.00000 0.00001 0.00010 0.00072 0.00007 182 3PY 0.00000 0.00000 0.00009 -0.00021 -0.00002 183 3PZ 0.00000 0.00001 -0.00006 0.00090 0.00005 184 4XX 0.00000 0.00000 0.00000 -0.00002 -0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PZ 0.05819 27 4XX 0.00000 0.00073 28 4YY 0.00000 0.00004 0.00115 29 4ZZ 0.00000 0.00008 -0.00018 0.00110 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00077 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.02404 -0.00036 -0.00081 0.00181 0.00071 34 2S 0.01857 0.00032 -0.00130 0.00240 0.00016 35 5 C 1S 0.00000 0.00000 -0.00026 0.00000 0.00000 36 2S 0.00000 -0.00038 0.00361 -0.00051 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00204 38 2PY 0.00000 -0.00084 0.00229 -0.00133 0.00000 39 2PZ 0.01020 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 -0.00083 0.00381 -0.00199 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00130 42 3PY 0.00000 -0.00069 0.00115 -0.00204 0.00000 43 3PZ 0.01004 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00002 -0.00006 0.00001 0.00000 45 4YY 0.00000 -0.00006 -0.00007 -0.00001 0.00000 46 4ZZ 0.00000 0.00001 -0.00001 0.00002 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 -0.00009 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00046 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00017 0.00000 0.00002 0.00000 0.00002 51 2S 0.00033 0.00010 -0.00017 0.00015 0.00009 52 7 C 1S -0.00009 0.00000 0.00000 0.00000 0.00000 53 2S 0.00033 0.00000 0.00002 0.00000 0.00000 54 2PX -0.00020 0.00000 0.00001 0.00000 0.00002 55 2PY 0.00027 0.00000 0.00006 0.00000 0.00000 56 2PZ 0.00049 0.00000 0.00003 0.00001 0.00001 57 3S -0.00104 0.00003 0.00012 0.00003 0.00000 58 3PX -0.00076 0.00001 0.00003 -0.00003 0.00022 59 3PY 0.00089 0.00000 0.00017 0.00007 -0.00001 60 3PZ -0.00058 -0.00001 -0.00003 0.00011 0.00006 61 4XX -0.00006 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 68 2S 0.00011 0.00000 -0.00001 0.00000 0.00000 69 9 C 1S 0.00005 0.00000 0.00000 0.00000 0.00000 70 2S -0.00079 0.00000 0.00000 0.00001 0.00000 71 2PX 0.00003 0.00000 0.00000 0.00003 0.00000 72 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 73 2PZ -0.00112 0.00001 0.00000 0.00004 0.00000 74 3S 0.00182 0.00005 -0.00012 0.00023 0.00000 75 3PX -0.00127 0.00003 -0.00008 0.00023 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 77 3PZ -0.00149 0.00014 -0.00013 0.00024 0.00000 78 4XX 0.00016 0.00000 0.00000 0.00000 0.00000 79 4YY -0.00010 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00008 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 85 2S -0.00013 0.00000 0.00000 0.00000 0.00000 86 2PX -0.00049 0.00000 0.00000 0.00000 0.00000 87 2PY -0.00050 0.00000 0.00000 0.00000 0.00000 88 2PZ -0.00015 0.00000 0.00000 0.00000 0.00000 89 3S -0.00150 0.00002 0.00003 -0.00003 -0.00002 90 3PX -0.00135 0.00000 -0.00001 0.00002 0.00000 91 3PY -0.00232 0.00000 0.00004 -0.00006 0.00000 92 3PZ -0.00045 0.00002 -0.00001 -0.00001 0.00000 93 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 94 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00006 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 100 2S 0.00019 0.00000 0.00000 -0.00002 0.00000 101 12 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 102 2S -0.00003 0.00000 0.00000 0.00000 -0.00001 103 13 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 104 2S 0.00023 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00001 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00009 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00031 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 123 2S -0.00023 0.00000 0.00000 0.00000 0.00000 124 2PX -0.00085 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00083 0.00000 0.00000 0.00000 0.00000 127 3S -0.00183 0.00000 0.00001 0.00000 0.00000 128 3PX -0.00411 0.00000 0.00000 0.00001 0.00000 129 3PY 0.00119 0.00000 0.00000 -0.00001 0.00000 130 3PZ -0.00299 0.00001 0.00000 0.00001 0.00000 131 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 132 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00005 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 -0.00001 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 138 2S -0.00062 0.00000 0.00000 0.00000 0.00000 139 2PX -0.00031 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ -0.00069 0.00000 0.00000 0.00001 0.00000 142 3S -0.00168 0.00000 -0.00002 0.00006 0.00000 143 3PX -0.00234 0.00000 -0.00003 0.00014 0.00000 144 3PY -0.00001 0.00000 0.00000 0.00000 0.00002 145 3PZ -0.00122 -0.00003 -0.00004 0.00012 0.00000 146 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 147 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00014 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00008 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00002 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 155 2S 0.00042 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00004 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00004 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00012 0.00000 0.00000 0.00000 0.00000 163 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00015 0.00000 0.00000 0.00000 0.00000 165 3S -0.00037 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00099 0.00001 0.00000 -0.00002 0.00000 167 3PY -0.00013 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00065 0.00001 0.00000 -0.00001 0.00000 169 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 170 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00001 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00004 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 180 3S 0.00006 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00040 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 184 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4XZ 0.00070 32 4YZ 0.00000 0.00134 33 4 H 1S 0.00150 0.00268 0.21724 34 2S 0.00026 0.00061 0.11525 0.16428 35 5 C 1S 0.00000 0.00000 0.00000 0.00019 2.05282 36 2S 0.00000 0.00000 -0.00017 -0.00255 -0.01370 37 2PX 0.00000 0.00000 -0.00001 -0.00037 0.00000 38 2PY 0.00000 0.00000 -0.00057 -0.00815 0.00000 39 2PZ 0.00000 0.00201 -0.00013 -0.00201 0.00000 40 3S 0.00000 0.00000 -0.00414 -0.01645 -0.02917 41 3PX 0.00000 0.00000 0.00006 -0.00017 0.00000 42 3PY 0.00000 0.00000 -0.00333 -0.01333 0.00000 43 3PZ 0.00000 0.00046 0.00017 0.00033 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00010 -0.00098 45 4YY 0.00000 0.00000 0.00002 -0.00017 -0.00134 46 4ZZ 0.00000 0.00000 0.00000 0.00015 -0.00141 47 4XY 0.00000 0.00000 0.00002 0.00009 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.00025 0.00006 0.00029 0.00000 50 6 H 1S 0.00000 0.00006 -0.00001 -0.00090 -0.00201 51 2S 0.00000 0.00029 -0.00090 -0.00524 -0.00121 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00003 0.00000 0.00013 -0.00055 54 2PX 0.00000 0.00001 0.00000 -0.00001 -0.00010 55 2PY 0.00000 0.00008 0.00000 0.00019 -0.00069 56 2PZ 0.00000 0.00003 0.00000 0.00034 -0.00217 57 3S 0.00000 0.00022 0.00011 0.00160 -0.00073 58 3PX -0.00004 0.00003 0.00000 -0.00013 0.00003 59 3PY 0.00000 0.00021 0.00005 0.00099 -0.00067 60 3PZ 0.00000 0.00003 0.00019 0.00242 -0.00155 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 62 4YY 0.00000 0.00000 0.00000 -0.00002 0.00002 63 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00014 64 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 65 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 66 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00013 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00001 0.00000 -0.00014 0.00019 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00000 0.00000 0.00008 0.00000 71 2PX 0.00002 0.00000 0.00000 0.00013 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00004 0.00000 0.00000 0.00027 0.00000 74 3S 0.00007 -0.00001 0.00008 0.00142 0.00002 75 3PX 0.00004 -0.00001 0.00010 0.00127 0.00001 76 3PY 0.00000 -0.00006 0.00002 0.00016 0.00001 77 3PZ 0.00016 -0.00001 0.00012 0.00196 0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00001 -0.00001 0.00000 0.00001 0.00004 90 3PX 0.00000 -0.00002 0.00000 -0.00003 0.00004 91 3PY -0.00001 0.00000 0.00000 -0.00001 0.00000 92 3PZ 0.00001 -0.00002 0.00000 -0.00009 0.00012 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00018 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00002 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00003 0.00000 0.00000 -0.00006 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 113 3PX 0.00000 0.00000 0.00001 0.00008 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00005 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 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 -0.00001 0.00000 127 3S 0.00000 0.00001 0.00000 0.00012 0.00001 128 3PX 0.00000 -0.00001 0.00000 -0.00010 0.00002 129 3PY 0.00000 0.00000 0.00000 0.00017 0.00000 130 3PZ 0.00001 0.00001 0.00001 0.00006 0.00004 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00001 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00001 0.00000 0.00000 0.00005 0.00000 142 3S 0.00002 0.00000 -0.00001 -0.00029 0.00000 143 3PX 0.00005 0.00000 0.00003 0.00045 0.00000 144 3PY 0.00000 0.00000 0.00001 0.00014 0.00000 145 3PZ 0.00010 0.00000 -0.00004 -0.00034 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00001 0.00008 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00010 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 165 3S 0.00000 0.00000 0.00000 0.00019 0.00000 166 3PX -0.00001 0.00000 -0.00001 0.00014 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 -0.00002 0.00013 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.32756 37 2PX 0.00000 0.35514 38 2PY 0.00000 0.00000 0.41443 39 2PZ 0.00000 0.00000 0.00000 0.40212 40 3S 0.19679 0.00000 0.00000 0.00000 0.23664 41 3PX 0.00000 0.12496 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.07776 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.06992 0.00000 44 4XX -0.00926 0.00000 0.00000 0.00000 -0.00540 45 4YY -0.00220 0.00000 0.00000 0.00000 -0.00176 46 4ZZ -0.00118 0.00000 0.00000 0.00000 0.00011 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.03151 0.01630 0.02421 0.05811 0.04222 51 2S 0.01248 0.01123 0.01528 0.03818 0.03625 52 7 C 1S -0.00060 -0.00008 -0.00064 -0.00230 0.00057 53 2S 0.01175 0.00109 0.00958 0.03310 0.00549 54 2PX 0.00159 0.01558 0.00035 0.00939 0.00072 55 2PY 0.00979 -0.00035 -0.00036 0.02653 0.01080 56 2PZ 0.03226 0.01190 0.02709 0.03732 0.01333 57 3S 0.01370 0.00012 0.00626 0.03439 -0.01156 58 3PX -0.00012 0.02858 -0.00001 0.00427 0.00067 59 3PY 0.00768 -0.00075 -0.00083 0.01065 0.00480 60 3PZ 0.01812 0.00651 0.01220 0.00354 0.00210 61 4XX -0.00053 0.00006 -0.00020 -0.00091 -0.00040 62 4YY -0.00046 -0.00001 -0.00025 -0.00035 -0.00145 63 4ZZ 0.00189 0.00050 0.00199 -0.00092 0.00253 64 4XY 0.00009 0.00029 0.00000 0.00026 0.00003 65 4XZ 0.00017 0.00134 0.00012 0.00019 0.00004 66 4YZ 0.00141 0.00027 -0.00004 0.00193 0.00037 67 8 H 1S -0.00019 0.00000 -0.00048 -0.00026 -0.00397 68 2S -0.00279 0.00008 -0.00661 -0.00295 -0.01340 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 70 2S 0.00000 0.00000 0.00000 0.00000 -0.00038 71 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00067 72 2PY 0.00000 0.00001 0.00001 -0.00002 -0.00021 73 2PZ -0.00001 -0.00001 -0.00002 0.00000 -0.00082 74 3S -0.00042 -0.00012 -0.00033 -0.00038 -0.00472 75 3PX -0.00016 -0.00001 -0.00039 0.00004 -0.00270 76 3PY -0.00023 0.00041 0.00008 -0.00088 -0.00122 77 3PZ -0.00023 0.00000 -0.00044 -0.00001 -0.00310 78 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00003 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 85 2S -0.00004 -0.00006 0.00000 -0.00014 -0.00047 86 2PX -0.00006 0.00004 0.00000 -0.00026 0.00037 87 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 88 2PZ -0.00018 -0.00015 0.00000 -0.00039 -0.00145 89 3S -0.00071 -0.00205 0.00001 -0.00159 0.00196 90 3PX -0.00086 0.00011 0.00003 -0.00298 0.00125 91 3PY 0.00003 0.00004 0.00013 0.00007 0.00007 92 3PZ -0.00201 -0.00037 -0.00001 -0.00291 -0.00137 93 4XX 0.00000 -0.00001 0.00000 0.00001 -0.00003 94 4YY 0.00000 0.00000 0.00000 0.00000 -0.00007 95 4ZZ 0.00002 0.00006 0.00000 0.00004 0.00018 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00003 0.00002 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 100 2S 0.00000 0.00000 0.00000 -0.00001 0.00032 101 12 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00013 102 2S -0.00004 -0.00059 0.00000 0.00019 -0.00096 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 104 2S 0.00014 0.00018 0.00002 0.00021 0.00085 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 106 2S 0.00001 0.00010 -0.00001 -0.00002 0.00062 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 112 3S 0.00000 -0.00002 0.00000 0.00000 0.00002 113 3PX 0.00000 0.00023 0.00000 0.00003 0.00001 114 3PY 0.00000 0.00003 0.00000 0.00000 0.00003 115 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00003 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00001 0.00000 -0.00002 -0.00003 124 2PX -0.00001 -0.00002 0.00000 -0.00004 0.00036 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00002 0.00000 0.00000 -0.00004 0.00011 127 3S 0.00008 -0.00033 0.00000 0.00017 0.00047 128 3PX -0.00065 -0.00035 0.00000 -0.00157 0.00174 129 3PY 0.00000 0.00000 -0.00004 -0.00001 0.00000 130 3PZ -0.00032 -0.00045 0.00000 0.00009 0.00066 131 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00007 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00001 0.00000 -0.00001 -0.00010 140 2PY 0.00000 0.00000 0.00000 0.00000 -0.00008 141 2PZ 0.00000 -0.00002 0.00000 -0.00001 -0.00011 142 3S -0.00015 -0.00017 -0.00004 -0.00040 -0.00079 143 3PX 0.00000 -0.00053 -0.00022 -0.00056 -0.00069 144 3PY -0.00010 0.00037 0.00003 0.00002 -0.00029 145 3PZ -0.00019 -0.00080 -0.00008 -0.00077 -0.00045 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 153 2S 0.00000 0.00004 0.00000 0.00000 -0.00022 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 155 2S 0.00003 -0.00008 0.00000 0.00002 0.00022 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00002 0.00001 0.00001 0.00014 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00001 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 164 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 165 3S 0.00000 0.00000 0.00000 0.00000 0.00005 166 3PX 0.00000 0.00003 0.00000 0.00001 0.00010 167 3PY 0.00000 -0.00001 0.00000 0.00000 0.00009 168 3PZ 0.00000 0.00003 0.00000 0.00001 -0.00006 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00012 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00015 180 3S -0.00002 -0.00015 0.00000 -0.00006 -0.00009 181 3PX -0.00007 -0.00015 0.00000 -0.00006 0.00108 182 3PY 0.00000 -0.00004 0.00000 -0.00001 0.00004 183 3PZ -0.00004 -0.00005 -0.00001 0.00002 0.00114 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.14681 42 3PY 0.00000 0.05805 43 3PZ 0.00000 0.00000 0.05818 44 4XX 0.00000 0.00000 0.00000 0.00073 45 4YY 0.00000 0.00000 0.00000 0.00004 0.00115 46 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00018 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00788 0.00986 0.02403 -0.00036 -0.00080 51 2S 0.00864 0.00743 0.01857 0.00032 -0.00129 52 7 C 1S 0.00019 -0.00040 -0.00061 0.00001 0.00001 53 2S -0.00087 0.00362 0.01568 -0.00036 -0.00045 54 2PX 0.02581 -0.00025 0.00447 0.00004 -0.00002 55 2PY -0.00098 0.00131 0.00874 -0.00019 -0.00027 56 2PZ 0.00536 0.01498 0.00074 -0.00062 -0.00070 57 3S -0.00246 0.00205 0.01608 -0.00084 -0.00065 58 3PX 0.04680 -0.00111 0.00457 -0.00011 -0.00014 59 3PY -0.00117 0.00079 0.00413 -0.00027 -0.00054 60 3PZ 0.00505 0.01101 0.00065 -0.00018 -0.00048 61 4XX -0.00018 -0.00046 -0.00021 0.00002 -0.00001 62 4YY -0.00002 -0.00041 -0.00028 0.00000 0.00004 63 4ZZ 0.00049 0.00106 -0.00076 -0.00002 -0.00012 64 4XY 0.00021 -0.00001 0.00004 0.00000 0.00000 65 4XZ 0.00103 -0.00002 0.00003 0.00000 -0.00002 66 4YZ 0.00002 -0.00001 0.00005 -0.00004 0.00000 67 8 H 1S 0.00003 -0.00003 -0.00158 0.00000 0.00009 68 2S 0.00029 -0.00224 -0.00516 0.00000 0.00098 69 9 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 70 2S -0.00025 -0.00015 -0.00013 0.00000 0.00000 71 2PX -0.00013 -0.00021 -0.00049 0.00000 0.00000 72 2PY 0.00023 0.00009 -0.00050 0.00000 0.00000 73 2PZ -0.00037 -0.00079 -0.00015 0.00000 0.00000 74 3S -0.00083 -0.00209 -0.00150 0.00002 0.00003 75 3PX 0.00002 -0.00093 -0.00135 0.00000 -0.00001 76 3PY 0.00171 -0.00003 -0.00233 0.00000 0.00004 77 3PZ -0.00033 -0.00223 -0.00045 0.00002 -0.00001 78 4XX 0.00002 -0.00005 -0.00002 0.00000 0.00000 79 4YY -0.00003 0.00003 -0.00001 0.00000 0.00000 80 4ZZ -0.00001 0.00002 0.00006 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 82 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00002 -0.00001 0.00000 0.00000 84 10 C 1S 0.00006 0.00000 0.00005 0.00000 0.00000 85 2S -0.00094 -0.00004 -0.00079 0.00000 0.00000 86 2PX 0.00032 -0.00004 0.00003 0.00000 0.00000 87 2PY 0.00002 0.00017 -0.00003 0.00000 0.00000 88 2PZ -0.00148 -0.00017 -0.00112 0.00001 0.00000 89 3S -0.00721 -0.00019 0.00182 0.00005 -0.00012 90 3PX -0.00006 -0.00003 -0.00127 0.00003 -0.00008 91 3PY 0.00009 0.00106 0.00000 0.00000 0.00000 92 3PZ -0.00113 -0.00025 -0.00149 0.00014 -0.00013 93 4XX -0.00023 -0.00001 0.00016 0.00000 0.00000 94 4YY 0.00001 0.00000 -0.00010 0.00000 0.00000 95 4ZZ 0.00049 0.00002 0.00005 0.00000 0.00000 96 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00008 0.00000 0.00000 98 4YZ 0.00000 -0.00005 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00002 0.00001 0.00000 0.00000 100 2S 0.00000 0.00031 0.00023 0.00000 0.00000 101 12 H 1S -0.00083 -0.00001 0.00002 0.00000 0.00000 102 2S -0.00342 -0.00002 0.00000 0.00000 0.00000 103 13 H 1S 0.00007 0.00004 0.00006 0.00000 0.00000 104 2S 0.00129 0.00040 0.00019 0.00000 0.00000 105 14 H 1S 0.00007 -0.00002 0.00004 0.00000 0.00000 106 2S 0.00138 -0.00036 -0.00003 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00007 0.00000 -0.00001 0.00000 0.00000 109 2PX -0.00005 0.00000 -0.00001 0.00000 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 112 3S -0.00040 -0.00002 -0.00009 0.00000 0.00000 113 3PX 0.00174 0.00003 0.00031 0.00000 0.00000 114 3PY 0.00024 -0.00004 0.00005 0.00000 0.00000 115 3PZ 0.00002 0.00002 0.00000 0.00000 0.00000 116 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00002 0.00000 0.00002 0.00000 0.00000 123 2S -0.00059 0.00000 -0.00062 0.00000 0.00000 124 2PX -0.00051 0.00000 -0.00030 0.00000 0.00000 125 2PY 0.00000 0.00009 0.00000 0.00000 0.00000 126 2PZ -0.00063 0.00000 -0.00069 0.00000 0.00000 127 3S -0.00225 0.00000 -0.00168 0.00000 -0.00002 128 3PX -0.00125 0.00000 -0.00234 0.00000 -0.00003 129 3PY 0.00000 -0.00020 -0.00001 0.00000 0.00000 130 3PZ -0.00273 0.00000 -0.00122 -0.00003 -0.00004 131 4XX 0.00004 0.00000 -0.00005 0.00000 0.00000 132 4YY -0.00003 0.00000 -0.00002 0.00000 0.00000 133 4ZZ 0.00008 0.00000 0.00014 0.00000 0.00000 134 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XZ 0.00008 0.00000 0.00008 0.00000 0.00000 136 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 137 17 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 138 2S -0.00029 -0.00003 -0.00023 0.00000 0.00000 139 2PX -0.00048 -0.00026 -0.00085 0.00000 0.00000 140 2PY 0.00014 0.00002 0.00001 0.00000 0.00000 141 2PZ -0.00123 -0.00039 -0.00083 0.00000 0.00000 142 3S -0.00156 -0.00041 -0.00183 0.00000 0.00001 143 3PX -0.00149 -0.00149 -0.00410 0.00000 0.00000 144 3PY 0.00180 0.00008 0.00119 0.00000 0.00000 145 3PZ -0.00467 -0.00119 -0.00299 0.00001 0.00000 146 4XX -0.00001 -0.00001 -0.00002 0.00000 0.00000 147 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 148 4ZZ 0.00006 0.00001 0.00005 0.00000 0.00000 149 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 151 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00000 152 18 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 153 2S 0.00020 -0.00001 -0.00002 0.00000 0.00000 154 19 H 1S -0.00006 0.00002 -0.00001 0.00000 0.00000 155 2S -0.00057 0.00020 -0.00001 0.00000 0.00000 156 20 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 157 2S 0.00029 0.00024 0.00042 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00011 0.00000 0.00004 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00001 0.00000 0.00001 0.00000 0.00000 162 2PX 0.00006 0.00001 0.00003 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 164 2PZ 0.00007 0.00000 0.00001 0.00000 0.00000 165 3S -0.00003 0.00000 0.00006 0.00000 0.00000 166 3PX 0.00072 0.00007 0.00039 0.00000 0.00000 167 3PY -0.00021 -0.00002 0.00002 0.00000 0.00000 168 3PZ 0.00090 0.00005 0.00010 0.00000 0.00000 169 4XX -0.00002 -0.00001 -0.00001 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00009 0.00000 -0.00004 0.00000 0.00000 177 2PX -0.00009 -0.00001 0.00012 0.00000 0.00000 178 2PY -0.00003 -0.00001 -0.00001 0.00000 0.00000 179 2PZ 0.00008 -0.00003 0.00015 0.00000 0.00000 180 3S -0.00141 -0.00002 -0.00037 0.00000 0.00000 181 3PX 0.00001 -0.00010 0.00099 0.00001 0.00000 182 3PY -0.00038 -0.00009 -0.00013 0.00000 0.00000 183 3PZ 0.00081 -0.00014 0.00065 0.00001 0.00000 184 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 185 4YY -0.00003 0.00000 -0.00001 0.00000 0.00000 186 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00004 0.00000 0.00001 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00110 47 4XY 0.00000 0.00077 48 4XZ 0.00000 0.00000 0.00070 49 4YZ 0.00000 0.00000 0.00000 0.00134 50 6 H 1S 0.00180 0.00071 0.00150 0.00268 0.21724 51 2S 0.00240 0.00016 0.00026 0.00061 0.11525 52 7 C 1S -0.00012 -0.00001 -0.00002 -0.00014 0.00000 53 2S 0.00170 0.00010 0.00017 0.00145 -0.00021 54 2PX 0.00041 0.00035 0.00110 0.00028 -0.00005 55 2PY 0.00200 0.00000 0.00021 -0.00003 0.00000 56 2PZ -0.00077 0.00029 0.00021 0.00176 -0.00066 57 3S 0.00204 0.00005 0.00000 0.00074 -0.00370 58 3PX 0.00052 0.00034 0.00069 0.00003 0.00035 59 3PY 0.00077 0.00000 0.00000 0.00005 -0.00008 60 3PZ -0.00084 0.00009 0.00003 0.00010 -0.00328 61 4XX 0.00001 0.00000 0.00000 -0.00005 0.00001 62 4YY -0.00017 0.00000 -0.00004 0.00001 -0.00001 63 4ZZ 0.00004 -0.00002 0.00005 -0.00009 0.00009 64 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 65 4XZ 0.00004 -0.00001 -0.00003 -0.00003 0.00003 66 4YZ -0.00008 0.00000 -0.00001 0.00002 -0.00001 67 8 H 1S -0.00003 0.00000 0.00000 0.00006 -0.00002 68 2S -0.00058 0.00001 -0.00001 0.00016 -0.00108 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00003 -0.00002 0.00001 -0.00001 0.00000 75 3PX 0.00002 0.00000 0.00000 -0.00002 0.00000 76 3PY -0.00006 0.00000 -0.00001 0.00000 0.00000 77 3PZ -0.00001 0.00000 0.00001 -0.00002 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 0.00000 0.00001 0.00000 0.00000 86 2PX 0.00003 0.00000 0.00002 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00004 0.00000 0.00004 0.00000 0.00000 89 3S 0.00023 0.00000 0.00007 -0.00001 0.00008 90 3PX 0.00023 0.00000 0.00004 -0.00001 0.00010 91 3PY 0.00000 0.00002 0.00000 -0.00006 0.00002 92 3PZ 0.00024 0.00000 0.00016 -0.00001 0.00012 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 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 -0.00001 -0.00003 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 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 0.00006 0.00000 0.00002 0.00000 -0.00001 128 3PX 0.00014 0.00000 0.00005 0.00000 0.00003 129 3PY 0.00000 0.00002 0.00000 0.00000 0.00001 130 3PZ 0.00012 0.00000 0.00010 0.00000 -0.00004 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00001 0.00000 143 3PX 0.00001 0.00000 0.00000 -0.00001 0.00000 144 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00001 0.00000 0.00001 0.00001 0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00001 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX -0.00002 0.00000 -0.00001 0.00000 -0.00001 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ -0.00001 0.00000 0.00000 0.00000 -0.00002 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.16428 52 7 C 1S 0.00026 2.05493 53 2S -0.00353 -0.01338 0.32601 54 2PX -0.00095 0.00000 0.00000 0.34894 55 2PY 0.00000 0.00000 0.00000 0.00000 0.41139 56 2PZ -0.01002 0.00000 0.00000 0.00000 0.00000 57 3S -0.01436 -0.03626 0.23449 0.00000 0.00000 58 3PX 0.00090 0.00000 0.00000 0.11485 0.00000 59 3PY -0.00023 0.00000 0.00000 0.00000 0.07561 60 3PZ -0.01419 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00032 -0.00092 -0.00901 0.00000 0.00000 62 4YY -0.00036 -0.00146 0.00117 0.00000 0.00000 63 4ZZ 0.00050 -0.00109 -0.00530 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00013 0.00000 0.00000 0.00000 0.00000 66 4YZ -0.00004 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00105 -0.00197 0.03104 0.00168 0.09663 68 2S -0.00576 -0.00122 0.01265 0.00087 0.06397 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 -0.00002 -0.00002 -0.00008 71 2PX 0.00000 0.00000 -0.00002 -0.00001 -0.00002 72 2PY 0.00000 0.00000 -0.00011 -0.00011 -0.00027 73 2PZ 0.00000 0.00000 -0.00002 -0.00002 -0.00003 74 3S 0.00001 -0.00001 -0.00053 0.00050 -0.00351 75 3PX -0.00003 0.00000 -0.00025 0.00003 -0.00004 76 3PY -0.00001 0.00009 -0.00230 -0.00058 -0.00465 77 3PZ -0.00009 0.00000 -0.00033 0.00000 -0.00042 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00001 0.00000 0.00002 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 84 10 C 1S 0.00000 0.00000 -0.00020 -0.00048 -0.00024 85 2S 0.00008 -0.00020 0.00515 0.00949 0.00422 86 2PX 0.00013 -0.00064 0.01323 0.00744 0.00782 87 2PY 0.00001 -0.00019 0.00380 0.00741 -0.00061 88 2PZ 0.00027 -0.00062 0.01221 0.01972 0.00706 89 3S 0.00142 0.00028 0.00640 0.00840 0.01039 90 3PX 0.00127 -0.00067 0.01063 -0.00107 0.00493 91 3PY 0.00016 -0.00022 0.00175 0.00522 0.00043 92 3PZ 0.00197 -0.00061 0.01010 0.01285 0.00454 93 4XX 0.00000 -0.00001 0.00020 -0.00058 0.00027 94 4YY 0.00000 0.00000 -0.00018 -0.00015 -0.00006 95 4ZZ -0.00002 -0.00001 0.00030 0.00102 0.00026 96 4XY 0.00000 -0.00003 0.00045 0.00019 0.00003 97 4XZ 0.00000 -0.00007 0.00120 0.00038 0.00065 98 4YZ 0.00000 -0.00003 0.00043 0.00066 0.00003 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00002 0.00000 0.00008 0.00000 0.00015 101 12 H 1S 0.00000 0.00000 -0.00018 -0.00038 -0.00001 102 2S -0.00006 0.00017 -0.00314 -0.00668 -0.00010 103 13 H 1S 0.00000 0.00000 -0.00014 -0.00004 0.00000 104 2S -0.00018 0.00018 -0.00271 0.00023 -0.00011 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00006 0.00021 0.00010 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 0.00000 0.00000 0.00002 0.00000 113 3PX 0.00008 0.00000 0.00001 0.00001 0.00000 114 3PY 0.00005 0.00000 0.00000 0.00005 0.00000 115 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 -0.00009 0.00020 0.00001 124 2PX 0.00003 0.00000 0.00003 0.00187 0.00027 125 2PY 0.00000 0.00000 -0.00002 0.00023 -0.00001 126 2PZ 0.00005 0.00000 0.00007 0.00122 0.00012 127 3S -0.00029 0.00014 -0.00004 0.00261 0.00094 128 3PX 0.00045 0.00009 -0.00126 0.00616 0.00128 129 3PY 0.00014 0.00000 -0.00033 0.00210 0.00017 130 3PZ -0.00034 0.00002 0.00072 0.00580 0.00057 131 4XX 0.00000 0.00000 0.00003 0.00008 0.00002 132 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 133 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00002 0.00000 135 4XZ 0.00000 0.00000 0.00003 0.00011 0.00001 136 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00001 141 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 142 3S 0.00012 0.00000 -0.00024 -0.00001 -0.00053 143 3PX -0.00010 0.00001 -0.00037 -0.00015 -0.00023 144 3PY 0.00017 -0.00001 -0.00005 0.00030 -0.00029 145 3PZ 0.00006 0.00000 -0.00029 -0.00014 -0.00013 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00008 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 -0.00002 -0.00004 0.00000 155 2S -0.00010 0.00003 -0.00061 -0.00176 -0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00000 0.00001 0.00005 0.00004 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00001 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 180 3S 0.00019 0.00000 -0.00007 -0.00041 0.00000 181 3PX 0.00014 0.00000 -0.00021 -0.00135 -0.00002 182 3PY 0.00000 0.00000 0.00000 0.00001 -0.00001 183 3PZ 0.00013 0.00000 -0.00002 -0.00019 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2PZ 0.39186 57 3S 0.00000 0.29351 58 3PX 0.00000 0.00000 0.13460 59 3PY 0.00000 0.00000 0.00000 0.05434 60 3PZ 0.09432 0.00000 0.00000 0.00000 0.08687 61 4XX 0.00000 -0.00634 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00257 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.00501 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00025 0.04211 0.00016 0.04339 0.00025 68 2S -0.00001 0.02299 -0.00061 0.04211 -0.00009 69 9 C 1S 0.00000 0.00000 0.00000 0.00004 0.00003 70 2S -0.00002 -0.00029 -0.00019 -0.00092 -0.00047 71 2PX -0.00002 0.00030 0.00004 0.00112 -0.00065 72 2PY -0.00006 -0.00115 -0.00077 -0.00110 -0.00094 73 2PZ -0.00001 -0.00023 -0.00017 0.00066 0.00002 74 3S -0.00080 -0.00131 0.00307 -0.00621 -0.00390 75 3PX -0.00033 0.00110 0.00056 0.00211 -0.00137 76 3PY -0.00096 -0.00452 -0.00001 -0.00398 -0.00237 77 3PZ 0.00003 -0.00082 -0.00001 0.00054 0.00059 78 4XX 0.00000 -0.00002 0.00010 0.00000 -0.00002 79 4YY 0.00001 0.00002 -0.00010 0.00004 0.00003 80 4ZZ 0.00000 0.00001 -0.00008 -0.00003 0.00003 81 4XY 0.00001 0.00001 0.00000 0.00000 0.00006 82 4XZ 0.00000 -0.00001 0.00000 0.00002 0.00000 83 4YZ 0.00001 0.00004 0.00005 0.00002 0.00000 84 10 C 1S -0.00060 0.00005 -0.00012 -0.00021 -0.00038 85 2S 0.01170 0.00399 0.00415 0.00297 0.00604 86 2PX 0.02213 0.01011 -0.00083 0.00089 0.01048 87 2PY 0.00603 0.00280 0.00414 -0.00148 0.00316 88 2PZ 0.00977 0.01394 0.00690 0.00184 -0.00057 89 3S 0.01788 -0.00480 -0.00513 0.00622 0.01217 90 3PX 0.01370 0.00531 -0.00502 0.00062 0.00828 91 3PY 0.00356 0.00027 0.00442 -0.00069 0.00153 92 3PZ -0.00081 0.00943 0.00661 0.00083 -0.00343 93 4XX 0.00081 0.00088 -0.00132 0.00038 0.00124 94 4YY -0.00016 -0.00033 0.00012 -0.00035 -0.00033 95 4ZZ -0.00066 -0.00007 0.00173 0.00001 -0.00087 96 4XY 0.00068 0.00016 0.00000 0.00014 0.00018 97 4XZ 0.00044 0.00057 0.00000 0.00006 0.00000 98 4YZ 0.00025 0.00022 0.00015 0.00011 0.00000 99 11 H 1S 0.00000 0.00005 0.00000 -0.00004 0.00007 100 2S 0.00016 0.00050 -0.00026 -0.00014 0.00109 101 12 H 1S -0.00009 -0.00075 -0.00497 0.00025 -0.00047 102 2S -0.00069 -0.00116 -0.01771 0.00063 0.00030 103 13 H 1S -0.00050 -0.00280 0.00059 0.00001 -0.00303 104 2S -0.00843 -0.01128 0.00426 -0.00019 -0.01434 105 14 H 1S 0.00000 -0.00003 0.00020 -0.00011 0.00004 106 2S 0.00001 -0.00016 0.00182 -0.00020 0.00028 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00001 0.00000 0.00000 109 2PX 0.00000 0.00001 0.00002 0.00000 0.00000 110 2PY 0.00000 0.00001 0.00003 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00004 0.00019 0.00001 0.00001 113 3PX 0.00000 0.00000 0.00011 -0.00007 0.00000 114 3PY 0.00000 0.00003 0.00052 0.00000 0.00001 115 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00005 116 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00005 0.00000 -0.00001 -0.00008 123 2S 0.00006 -0.00009 0.00035 0.00032 0.00091 124 2PX 0.00077 -0.00023 0.00670 0.00053 0.00442 125 2PY 0.00006 -0.00008 0.00092 0.00001 0.00082 126 2PZ 0.00032 0.00158 0.00586 0.00076 0.00060 127 3S -0.00004 0.00281 0.00466 0.00185 0.00257 128 3PX 0.00484 -0.00116 0.00921 0.00120 0.00994 129 3PY 0.00095 -0.00008 0.00428 -0.00005 0.00215 130 3PZ 0.00028 0.00366 0.01035 0.00121 -0.00078 131 4XX 0.00007 0.00050 0.00053 0.00019 0.00046 132 4YY 0.00000 -0.00008 -0.00013 -0.00002 -0.00009 133 4ZZ -0.00001 -0.00023 -0.00020 -0.00011 -0.00011 134 4XY 0.00001 -0.00001 0.00005 0.00004 0.00003 135 4XZ 0.00003 0.00008 0.00028 0.00004 0.00003 136 4YZ 0.00000 0.00002 0.00007 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 138 2S 0.00000 -0.00003 -0.00021 -0.00001 -0.00009 139 2PX 0.00000 0.00006 -0.00027 0.00037 0.00001 140 2PY 0.00000 -0.00004 -0.00041 0.00007 -0.00034 141 2PZ 0.00000 -0.00007 -0.00043 0.00017 0.00000 142 3S 0.00006 -0.00063 -0.00028 -0.00030 0.00002 143 3PX -0.00034 0.00011 -0.00120 0.00116 -0.00058 144 3PY 0.00025 -0.00066 0.00185 -0.00036 0.00013 145 3PZ 0.00002 -0.00048 -0.00121 0.00043 -0.00008 146 4XX 0.00000 0.00001 -0.00002 0.00003 0.00000 147 4YY 0.00000 0.00001 0.00001 0.00001 0.00000 148 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00000 149 4XY 0.00000 0.00000 0.00006 0.00002 0.00004 150 4XZ 0.00000 0.00000 -0.00002 0.00001 0.00000 151 4YZ 0.00000 0.00001 0.00006 0.00001 0.00001 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00009 0.00008 0.00007 -0.00002 154 19 H 1S -0.00005 -0.00085 -0.00135 -0.00001 -0.00053 155 2S -0.00193 -0.00506 -0.00782 -0.00004 -0.00547 156 20 H 1S 0.00000 0.00001 0.00004 -0.00001 0.00002 157 2S 0.00005 0.00013 0.00076 -0.00011 0.00058 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 -0.00003 -0.00004 -0.00002 -0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00001 -0.00001 0.00000 162 2PX 0.00000 0.00000 0.00001 -0.00002 0.00000 163 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00003 0.00012 -0.00004 0.00000 166 3PX 0.00000 -0.00007 0.00007 -0.00023 0.00000 167 3PY 0.00000 -0.00004 0.00013 0.00002 0.00002 168 3PZ 0.00000 0.00000 0.00001 -0.00002 0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00001 0.00000 0.00000 176 2S 0.00000 0.00003 -0.00020 0.00002 -0.00005 177 2PX 0.00000 -0.00041 -0.00134 -0.00007 -0.00013 178 2PY 0.00000 -0.00001 0.00003 -0.00003 0.00000 179 2PZ 0.00000 -0.00010 -0.00016 -0.00002 0.00014 180 3S 0.00000 -0.00081 -0.00262 0.00001 -0.00035 181 3PX -0.00006 -0.00356 -0.00697 -0.00044 -0.00072 182 3PY 0.00000 -0.00006 0.00021 -0.00023 -0.00002 183 3PZ 0.00006 -0.00072 -0.00104 -0.00009 0.00126 184 4XX 0.00000 0.00001 0.00023 0.00000 0.00002 185 4YY 0.00000 0.00002 -0.00004 0.00000 0.00000 186 4ZZ 0.00000 0.00002 -0.00002 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00001 -0.00001 0.00000 188 4XZ 0.00000 0.00000 0.00002 0.00000 -0.00001 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4XX 0.00127 62 4YY -0.00013 0.00185 63 4ZZ 0.00007 -0.00028 0.00134 64 4XY 0.00000 0.00000 0.00000 0.00038 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00090 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00100 0.00749 -0.00121 0.00018 0.00001 68 2S -0.00193 0.00678 -0.00286 0.00003 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00001 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00001 0.00005 -0.00001 0.00003 -0.00001 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00008 0.00027 -0.00006 0.00004 0.00000 75 3PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 76 3PY -0.00013 0.00057 -0.00012 0.00010 -0.00006 77 3PZ -0.00002 0.00002 0.00001 0.00001 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S -0.00002 0.00001 -0.00001 -0.00002 -0.00007 85 2S 0.00042 -0.00028 0.00022 0.00037 0.00108 86 2PX -0.00061 -0.00027 0.00060 0.00020 0.00032 87 2PY 0.00035 -0.00006 0.00030 0.00004 0.00059 88 2PZ 0.00093 -0.00028 -0.00077 0.00058 0.00036 89 3S 0.00131 -0.00156 0.00064 0.00018 0.00073 90 3PX -0.00060 -0.00062 0.00079 0.00000 0.00000 91 3PY 0.00037 -0.00036 0.00021 0.00009 0.00017 92 3PZ 0.00097 -0.00059 -0.00074 0.00014 0.00000 93 4XX 0.00005 -0.00002 -0.00009 -0.00001 0.00003 94 4YY -0.00003 0.00002 -0.00003 0.00000 -0.00004 95 4ZZ -0.00010 -0.00004 0.00005 -0.00002 -0.00001 96 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 97 4XZ -0.00003 -0.00002 -0.00002 0.00002 0.00002 98 4YZ 0.00001 0.00000 -0.00003 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 101 12 H 1S 0.00013 0.00000 -0.00001 0.00000 0.00003 102 2S 0.00093 -0.00012 -0.00025 -0.00002 0.00001 103 13 H 1S -0.00001 0.00000 0.00011 0.00000 0.00002 104 2S -0.00034 -0.00014 0.00103 -0.00001 -0.00005 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00002 0.00001 -0.00001 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00002 0.00000 0.00000 0.00000 0.00003 124 2PX 0.00007 -0.00001 0.00001 0.00002 0.00011 125 2PY 0.00002 0.00000 0.00000 0.00000 0.00002 126 2PZ 0.00005 0.00000 0.00000 0.00001 0.00002 127 3S 0.00019 -0.00014 0.00001 0.00002 0.00013 128 3PX 0.00050 -0.00024 0.00010 0.00004 0.00025 129 3PY 0.00013 0.00000 -0.00004 0.00000 0.00005 130 3PZ 0.00022 -0.00005 -0.00002 0.00004 0.00003 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00002 0.00000 0.00000 0.00001 143 3PX 0.00001 -0.00002 0.00004 0.00001 0.00005 144 3PY 0.00000 0.00003 -0.00003 0.00000 -0.00003 145 3PZ 0.00003 -0.00001 0.00001 0.00001 0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 155 2S -0.00003 -0.00001 0.00011 0.00000 0.00006 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00005 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4YZ 0.00071 67 8 H 1S 0.00002 0.21689 68 2S 0.00001 0.11507 0.16312 69 9 C 1S 0.00000 0.00000 0.00000 2.05093 70 2S 0.00000 0.00000 0.00006 -0.01173 0.30675 71 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 72 2PY 0.00002 0.00000 0.00028 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 74 3S 0.00003 0.00008 0.00133 -0.03468 0.23023 75 3PX 0.00001 0.00000 0.00008 0.00000 0.00000 76 3PY 0.00008 0.00023 0.00299 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00013 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00136 -0.00117 79 4YY 0.00000 0.00000 0.00000 -0.00123 -0.00373 80 4ZZ 0.00000 0.00000 0.00000 -0.00136 -0.00110 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S -0.00003 0.00000 0.00017 0.00000 -0.00013 85 2S 0.00043 -0.00012 -0.00247 -0.00013 0.00357 86 2PX 0.00066 -0.00015 -0.00265 0.00000 0.00000 87 2PY 0.00003 -0.00028 -0.00439 -0.00105 0.02296 88 2PZ 0.00028 -0.00011 -0.00188 0.00000 0.00000 89 3S 0.00027 -0.00433 -0.01673 0.00033 0.00284 90 3PX 0.00019 -0.00193 -0.00635 0.00000 0.00000 91 3PY 0.00005 -0.00115 -0.00515 -0.00140 0.02012 92 3PZ 0.00000 -0.00145 -0.00463 0.00000 0.00000 93 4XX -0.00001 0.00000 -0.00017 0.00000 -0.00023 94 4YY 0.00000 0.00004 0.00064 -0.00011 0.00253 95 4ZZ -0.00002 -0.00001 -0.00018 0.00000 -0.00022 96 4XY 0.00000 0.00002 0.00005 0.00000 0.00000 97 4XZ 0.00001 0.00000 -0.00006 0.00000 0.00000 98 4YZ 0.00000 0.00002 0.00005 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 -0.00165 0.02726 100 2S 0.00000 0.00000 -0.00016 -0.00051 0.00973 101 12 H 1S 0.00000 0.00000 -0.00010 0.00000 -0.00013 102 2S -0.00001 -0.00016 -0.00027 0.00014 -0.00231 103 13 H 1S 0.00000 -0.00001 -0.00029 0.00000 -0.00011 104 2S -0.00003 -0.00039 -0.00053 0.00010 -0.00182 105 14 H 1S 0.00000 0.00000 0.00000 -0.00167 0.02754 106 2S 0.00000 0.00000 -0.00010 -0.00062 0.01033 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 113 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 114 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00014 0.00000 0.00000 124 2PX 0.00001 -0.00001 -0.00057 0.00000 0.00000 125 2PY 0.00000 -0.00001 -0.00047 0.00000 0.00000 126 2PZ 0.00001 0.00000 -0.00021 0.00000 0.00000 127 3S 0.00000 -0.00045 -0.00291 0.00000 -0.00006 128 3PX 0.00006 -0.00066 -0.00300 0.00001 -0.00045 129 3PY -0.00001 0.00017 0.00034 0.00000 0.00004 130 3PZ 0.00000 -0.00012 -0.00089 0.00000 -0.00001 131 4XX 0.00000 0.00000 -0.00003 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00005 0.00000 0.00000 133 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00001 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 140 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00001 0.00001 0.00040 0.00001 -0.00039 143 3PX 0.00001 0.00000 0.00007 0.00004 -0.00054 144 3PY 0.00000 0.00003 0.00037 0.00000 -0.00001 145 3PZ 0.00000 0.00000 0.00002 0.00000 -0.00004 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 -0.00013 0.00000 0.00000 155 2S 0.00000 -0.00007 0.00021 0.00000 0.00002 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00004 0.00000 -0.00012 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00004 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00036 0.00000 0.00000 181 3PX 0.00000 -0.00001 0.00001 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00025 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00003 0.00000 0.00000 184 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.39946 72 2PY 0.00000 0.38112 73 2PZ 0.00000 0.00000 0.40015 74 3S 0.00000 0.00000 0.00000 0.31661 75 3PX 0.10534 0.00000 0.00000 0.00000 0.08895 76 3PY 0.00000 0.09958 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.10200 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00038 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00323 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00091 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 -0.00105 0.00000 0.00033 0.00000 85 2S 0.00000 0.02296 0.00000 0.00284 0.00000 86 2PX 0.00014 0.00000 0.00000 0.00000 -0.00173 87 2PY 0.00000 0.07743 0.00000 0.02725 0.00000 88 2PZ 0.00000 0.00000 0.00027 0.00000 0.00000 89 3S 0.00000 0.02725 0.00000 -0.01130 0.00000 90 3PX -0.00174 0.00000 0.00000 0.00000 -0.00450 91 3PY 0.00000 0.03429 0.00000 0.01588 0.00000 92 3PZ 0.00000 0.00000 -0.00119 0.00000 0.00000 93 4XX 0.00000 -0.00059 0.00000 -0.00138 0.00000 94 4YY 0.00000 0.00253 0.00000 0.00379 0.00000 95 4ZZ 0.00000 -0.00062 0.00000 -0.00065 0.00000 96 4XY 0.00109 0.00000 0.00000 0.00000 0.00077 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00109 0.00000 0.00000 99 11 H 1S 0.00377 0.01179 0.08205 0.02945 0.00216 100 2S 0.00277 0.00737 0.05511 -0.00242 0.00260 101 12 H 1S -0.00014 -0.00033 -0.00001 -0.00222 -0.00148 102 2S -0.00158 -0.00474 -0.00023 -0.00949 -0.00415 103 13 H 1S -0.00001 -0.00033 -0.00012 -0.00129 -0.00003 104 2S -0.00019 -0.00489 -0.00167 -0.00248 -0.00029 105 14 H 1S 0.08143 0.00962 0.00595 0.03249 0.05357 106 2S 0.05294 0.00575 0.00401 0.00684 0.05341 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 -0.00005 0.00000 124 2PX -0.00001 0.00000 0.00000 -0.00069 -0.00016 125 2PY 0.00000 0.00000 0.00000 0.00006 -0.00001 126 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 127 3S -0.00015 -0.00004 0.00001 -0.00107 -0.00024 128 3PX -0.00059 -0.00004 0.00003 -0.00499 -0.00061 129 3PY -0.00006 -0.00001 0.00000 0.00095 -0.00019 130 3PZ -0.00002 -0.00001 -0.00002 -0.00021 -0.00001 131 4XX 0.00000 0.00000 0.00000 -0.00001 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 134 4XY 0.00000 0.00000 0.00000 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00002 0.00005 138 2S -0.00002 0.00000 0.00000 -0.00057 -0.00086 139 2PX -0.00009 0.00000 0.00000 -0.00076 -0.00006 140 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00002 141 2PZ 0.00000 0.00000 0.00000 -0.00003 -0.00005 142 3S -0.00103 0.00001 -0.00005 -0.00287 -0.00331 143 3PX -0.00093 -0.00001 -0.00001 -0.00326 0.00013 144 3PY -0.00007 -0.00005 0.00000 -0.00007 -0.00011 145 3PZ -0.00012 0.00000 -0.00009 -0.00021 -0.00021 146 4XX 0.00001 0.00000 0.00000 0.00002 0.00011 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 148 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00002 155 2S 0.00000 -0.00001 -0.00002 0.00065 -0.00022 156 20 H 1S -0.00001 0.00000 0.00000 -0.00035 -0.00019 157 2S 0.00003 0.00002 0.00017 -0.00165 0.00045 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00003 0.00013 166 3PX 0.00001 0.00000 0.00000 0.00014 0.00000 167 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00002 168 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00001 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00007 0.00002 182 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 183 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.08740 77 3PZ 0.00000 0.08364 78 4XX 0.00000 0.00000 0.00161 79 4YY 0.00000 0.00000 -0.00013 0.00123 80 4ZZ 0.00000 0.00000 -0.00022 -0.00010 0.00156 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S -0.00140 0.00000 0.00000 -0.00011 0.00000 85 2S 0.02012 0.00000 -0.00023 0.00253 -0.00022 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.03429 0.00000 -0.00059 0.00253 -0.00062 88 2PZ 0.00000 -0.00119 0.00000 0.00000 0.00000 89 3S 0.01588 0.00000 -0.00138 0.00379 -0.00065 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.01485 0.00000 -0.00137 0.00190 -0.00137 92 3PZ 0.00000 -0.00302 0.00000 0.00000 0.00000 93 4XX -0.00137 0.00000 0.00000 -0.00001 0.00000 94 4YY 0.00190 0.00000 -0.00001 -0.00003 -0.00002 95 4ZZ -0.00137 0.00000 0.00000 -0.00002 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00071 0.00000 0.00000 0.00000 99 11 H 1S 0.00757 0.05194 -0.00099 -0.00081 0.00520 100 2S 0.00718 0.05288 -0.00306 -0.00121 0.00568 101 12 H 1S -0.00193 -0.00002 -0.00001 0.00003 0.00000 102 2S -0.00662 -0.00039 -0.00008 -0.00005 0.00021 103 13 H 1S -0.00262 -0.00133 0.00000 0.00002 0.00000 104 2S -0.00791 -0.00418 0.00024 -0.00015 -0.00007 105 14 H 1S 0.00702 0.00302 0.00518 -0.00087 -0.00094 106 2S 0.00608 0.00314 0.00547 -0.00158 -0.00261 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00001 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00001 -0.00005 0.00000 0.00000 0.00000 127 3S -0.00032 0.00008 0.00001 0.00000 0.00000 128 3PX 0.00039 0.00016 0.00003 -0.00001 0.00000 129 3PY -0.00007 -0.00002 0.00000 0.00000 -0.00001 130 3PZ -0.00001 -0.00026 0.00000 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 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 139 2PX 0.00006 -0.00003 0.00002 0.00000 0.00000 140 2PY -0.00012 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 -0.00015 0.00000 0.00000 0.00000 142 3S 0.00010 -0.00013 0.00014 -0.00001 -0.00003 143 3PX 0.00014 -0.00007 0.00044 -0.00009 -0.00011 144 3PY -0.00044 0.00000 0.00001 0.00000 0.00000 145 3PZ 0.00001 -0.00061 0.00003 0.00000 0.00000 146 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 155 2S -0.00004 -0.00021 0.00001 0.00000 0.00000 156 20 H 1S -0.00006 -0.00020 0.00000 0.00000 0.00000 157 2S 0.00004 -0.00017 -0.00009 0.00001 0.00005 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00001 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00002 0.00006 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 182 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00089 82 4XZ 0.00000 0.00065 83 4YZ 0.00000 0.00000 0.00095 84 10 C 1S 0.00000 0.00000 0.00000 2.05093 85 2S 0.00000 0.00000 0.00000 -0.01173 0.30675 86 2PX 0.00109 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00109 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 -0.03468 0.23023 90 3PX 0.00077 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00071 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00136 -0.00117 94 4YY 0.00000 0.00000 0.00000 -0.00123 -0.00373 95 4ZZ 0.00000 0.00000 0.00000 -0.00136 -0.00110 96 4XY -0.00014 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 -0.00015 0.00000 0.00000 99 11 H 1S 0.00006 0.00045 0.00199 0.00000 -0.00011 100 2S 0.00002 0.00009 0.00044 0.00010 -0.00182 101 12 H 1S 0.00006 0.00000 0.00001 -0.00167 0.02754 102 2S 0.00029 0.00000 0.00003 -0.00062 0.01033 103 13 H 1S 0.00000 0.00000 0.00006 -0.00165 0.02726 104 2S 0.00002 0.00000 0.00030 -0.00051 0.00973 105 14 H 1S 0.00172 0.00078 0.00010 0.00000 -0.00013 106 2S 0.00038 0.00015 0.00003 0.00014 -0.00231 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 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 -0.00003 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 0.00000 0.00001 -0.00039 128 3PX 0.00001 0.00000 0.00000 0.00004 -0.00054 129 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 130 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 -0.00006 143 3PX 0.00000 0.00000 0.00000 0.00001 -0.00045 144 3PY -0.00001 0.00000 0.00000 0.00000 0.00004 145 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 -0.00012 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00000 0.00000 0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2PX 0.39946 87 2PY 0.00000 0.38112 88 2PZ 0.00000 0.00000 0.40015 89 3S 0.00000 0.00000 0.00000 0.31659 90 3PX 0.10533 0.00000 0.00000 0.00000 0.08894 91 3PY 0.00000 0.09958 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.10200 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00038 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00323 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00091 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00001 -0.00033 -0.00012 -0.00129 -0.00003 100 2S -0.00019 -0.00489 -0.00166 -0.00249 -0.00029 101 12 H 1S 0.08144 0.00962 0.00594 0.03249 0.05358 102 2S 0.05295 0.00575 0.00400 0.00685 0.05341 103 13 H 1S 0.00378 0.01177 0.08206 0.02945 0.00217 104 2S 0.00277 0.00735 0.05512 -0.00242 0.00261 105 14 H 1S -0.00014 -0.00033 -0.00001 -0.00222 -0.00148 106 2S -0.00158 -0.00474 -0.00024 -0.00949 -0.00415 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00002 0.00005 123 2S -0.00002 0.00000 0.00000 -0.00057 -0.00086 124 2PX -0.00009 0.00000 0.00000 -0.00076 -0.00005 125 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00002 126 2PZ 0.00000 0.00000 0.00000 -0.00003 -0.00005 127 3S -0.00103 0.00001 -0.00005 -0.00286 -0.00331 128 3PX -0.00093 -0.00001 -0.00001 -0.00325 0.00013 129 3PY -0.00007 -0.00005 0.00000 -0.00007 -0.00011 130 3PZ -0.00012 0.00000 -0.00009 -0.00021 -0.00021 131 4XX 0.00001 0.00000 0.00000 0.00002 0.00011 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 -0.00005 0.00000 139 2PX -0.00001 0.00000 0.00000 -0.00069 -0.00016 140 2PY 0.00000 0.00000 0.00000 0.00006 -0.00001 141 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 142 3S -0.00015 -0.00004 0.00001 -0.00107 -0.00023 143 3PX -0.00059 -0.00004 0.00003 -0.00499 -0.00060 144 3PY -0.00006 -0.00001 0.00000 0.00095 -0.00019 145 3PZ -0.00002 -0.00001 -0.00002 -0.00021 -0.00001 146 4XX 0.00000 0.00000 0.00000 -0.00001 0.00002 147 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 148 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 149 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00001 0.00000 0.00000 -0.00035 -0.00019 155 2S 0.00003 0.00002 0.00017 -0.00165 0.00045 156 20 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00002 157 2S 0.00000 -0.00001 -0.00002 0.00065 -0.00022 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00001 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00007 0.00002 167 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 168 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00003 0.00013 181 3PX 0.00001 0.00000 0.00000 0.00014 0.00000 182 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00002 183 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3PY 0.08740 92 3PZ 0.00000 0.08364 93 4XX 0.00000 0.00000 0.00161 94 4YY 0.00000 0.00000 -0.00013 0.00123 95 4ZZ 0.00000 0.00000 -0.00022 -0.00010 0.00156 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00262 -0.00133 0.00000 0.00002 0.00000 100 2S -0.00791 -0.00417 0.00024 -0.00015 -0.00007 101 12 H 1S 0.00702 0.00301 0.00518 -0.00087 -0.00094 102 2S 0.00608 0.00313 0.00547 -0.00158 -0.00262 103 13 H 1S 0.00756 0.05194 -0.00099 -0.00081 0.00520 104 2S 0.00717 0.05288 -0.00306 -0.00121 0.00568 105 14 H 1S -0.00193 -0.00002 -0.00001 0.00003 0.00000 106 2S -0.00662 -0.00039 -0.00008 -0.00005 0.00021 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 124 2PX 0.00006 -0.00003 0.00002 0.00000 0.00000 125 2PY -0.00012 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00015 0.00000 0.00000 0.00000 127 3S 0.00010 -0.00013 0.00014 -0.00001 -0.00003 128 3PX 0.00014 -0.00007 0.00044 -0.00009 -0.00011 129 3PY -0.00044 0.00000 0.00001 0.00000 0.00000 130 3PZ 0.00000 -0.00061 0.00003 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00001 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 140 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00001 -0.00005 0.00000 0.00000 0.00000 142 3S -0.00032 0.00008 0.00001 0.00000 0.00000 143 3PX 0.00039 0.00016 0.00003 -0.00001 0.00000 144 3PY -0.00007 -0.00002 0.00000 0.00000 -0.00001 145 3PZ -0.00001 -0.00026 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00006 -0.00020 0.00000 0.00000 0.00000 155 2S 0.00004 -0.00017 -0.00009 0.00001 0.00005 156 20 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S -0.00004 -0.00021 0.00001 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00001 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 167 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00002 0.00006 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4XY 0.00089 97 4XZ 0.00000 0.00065 98 4YZ 0.00000 0.00000 0.00095 99 11 H 1S 0.00000 0.00000 0.00006 0.21677 100 2S 0.00002 0.00000 0.00030 0.11803 0.17240 101 12 H 1S 0.00172 0.00078 0.00010 0.00000 0.00043 102 2S 0.00038 0.00015 0.00003 0.00037 0.00391 103 13 H 1S 0.00006 0.00046 0.00199 -0.00004 -0.00166 104 2S 0.00002 0.00009 0.00044 -0.00166 -0.00812 105 14 H 1S 0.00006 0.00000 0.00001 -0.00052 -0.00875 106 2S 0.00029 0.00000 0.00003 -0.00805 -0.02613 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00002 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00008 125 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 127 3S 0.00000 0.00000 0.00000 0.00002 0.00031 128 3PX 0.00000 0.00000 0.00000 0.00001 0.00085 129 3PY -0.00001 0.00000 0.00000 -0.00003 -0.00059 130 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 139 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00046 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00016 142 3S 0.00000 0.00000 0.00000 -0.00045 -0.00210 143 3PX 0.00001 0.00000 0.00000 -0.00048 -0.00172 144 3PY 0.00000 0.00000 0.00000 -0.00014 -0.00058 145 3PZ 0.00000 0.00000 0.00000 0.00009 0.00049 146 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 155 2S 0.00000 0.00001 0.00000 -0.00002 -0.00048 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00064 157 2S 0.00000 0.00000 0.00000 0.00081 0.00646 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00005 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00014 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21519 102 2S 0.11332 0.15964 103 13 H 1S -0.00052 -0.00805 0.21677 104 2S -0.00875 -0.02613 0.11803 0.17241 105 14 H 1S -0.00005 -0.00190 0.00000 0.00043 0.21519 106 2S -0.00190 -0.00682 0.00037 0.00391 0.11332 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00002 0.00000 -0.00009 0.00000 124 2PX 0.00000 0.00011 -0.00001 -0.00046 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00001 0.00000 0.00016 0.00000 127 3S 0.00001 0.00046 -0.00045 -0.00210 0.00000 128 3PX 0.00003 0.00124 -0.00048 -0.00172 0.00000 129 3PY 0.00000 0.00011 -0.00014 -0.00058 0.00000 130 3PZ 0.00000 0.00012 0.00009 0.00049 0.00000 131 4XX 0.00000 0.00000 0.00000 -0.00004 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00002 0.00000 139 2PX 0.00000 0.00001 0.00000 0.00008 0.00000 140 2PY 0.00000 0.00000 0.00000 -0.00003 0.00000 141 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 142 3S 0.00000 0.00004 0.00002 0.00031 0.00001 143 3PX 0.00000 0.00029 0.00001 0.00085 0.00003 144 3PY 0.00000 0.00001 -0.00003 -0.00059 0.00000 145 3PZ 0.00000 0.00002 0.00000 -0.00014 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00064 0.00000 155 2S -0.00001 -0.00027 0.00081 0.00646 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 157 2S 0.00000 0.00001 -0.00002 -0.00048 -0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00005 0.00000 181 3PX 0.00000 -0.00002 0.00000 0.00014 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.15964 107 15 C 1S 0.00000 2.04988 108 2S 0.00000 -0.01438 0.34507 109 2PX 0.00000 0.00000 0.00000 0.38986 110 2PY 0.00000 0.00000 0.00000 0.00000 0.29480 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.02752 0.21128 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.07399 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.04064 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00134 -0.00129 0.00000 0.00000 117 4YY 0.00000 -0.00104 -0.00714 0.00000 0.00000 118 4ZZ 0.00000 -0.00144 0.00069 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00017 -0.00050 -0.00005 124 2PX 0.00001 0.00000 -0.00052 -0.00057 -0.00033 125 2PY 0.00000 0.00000 -0.00020 -0.00023 -0.00001 126 2PZ 0.00000 0.00000 0.00001 -0.00040 -0.00024 127 3S 0.00004 0.00007 -0.00077 -0.00350 0.00049 128 3PX 0.00029 0.00024 -0.00343 -0.00246 -0.00178 129 3PY 0.00001 0.00007 -0.00115 -0.00024 -0.00087 130 3PZ 0.00002 -0.00002 0.00097 -0.00079 -0.00083 131 4XX 0.00000 0.00000 0.00004 0.00014 0.00003 132 4YY 0.00000 0.00000 -0.00001 -0.00003 0.00000 133 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00001 134 4XY 0.00000 0.00000 0.00002 0.00007 0.00000 135 4XZ 0.00000 0.00000 0.00001 0.00008 -0.00001 136 4YZ 0.00000 0.00000 0.00002 0.00005 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 -0.00017 -0.00050 -0.00005 139 2PX 0.00011 0.00000 -0.00052 -0.00057 -0.00033 140 2PY 0.00000 0.00000 -0.00020 -0.00023 -0.00001 141 2PZ 0.00001 0.00000 0.00001 -0.00040 -0.00024 142 3S 0.00046 0.00007 -0.00077 -0.00349 0.00049 143 3PX 0.00124 0.00024 -0.00343 -0.00246 -0.00178 144 3PY 0.00011 0.00007 -0.00115 -0.00025 -0.00087 145 3PZ 0.00012 -0.00002 0.00097 -0.00079 -0.00083 146 4XX 0.00000 0.00000 0.00004 0.00014 0.00003 147 4YY 0.00000 0.00000 -0.00001 -0.00003 0.00000 148 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00001 149 4XY 0.00000 0.00000 0.00002 0.00007 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00008 -0.00001 151 4YZ 0.00000 0.00000 0.00002 0.00005 0.00000 152 18 H 1S 0.00000 -0.00195 0.03454 0.00454 0.00000 153 2S 0.00000 -0.00120 0.01835 0.00139 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00000 0.00019 0.00031 0.00014 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00027 0.00000 0.00019 0.00031 0.00014 158 21 H 1S 0.00000 -0.00180 0.03145 0.06340 0.00000 159 2S 0.00000 -0.00075 0.01102 0.03857 0.00000 160 22 O 1S 0.00000 0.00000 -0.00002 -0.00021 -0.00042 161 2S 0.00000 -0.00001 0.00026 0.00431 0.00844 162 2PX 0.00000 -0.00009 0.00486 0.00281 0.01807 163 2PY 0.00000 -0.00022 0.01278 0.01956 0.02363 164 2PZ 0.00000 -0.00001 0.00044 0.00091 0.00240 165 3S 0.00000 0.00079 -0.01391 0.00530 0.00749 166 3PX -0.00002 -0.00067 0.00715 -0.00184 0.01887 167 3PY 0.00000 -0.00307 0.03007 0.02630 0.01949 168 3PZ 0.00000 -0.00002 -0.00003 0.00031 0.00195 169 4XX 0.00000 -0.00001 0.00015 -0.00040 -0.00013 170 4YY 0.00000 -0.00016 0.00282 0.00333 0.00188 171 4ZZ 0.00000 0.00000 -0.00022 -0.00025 -0.00030 172 4XY 0.00000 -0.00013 0.00151 0.00008 0.00119 173 4XZ 0.00000 0.00000 0.00003 -0.00002 -0.00003 174 4YZ 0.00000 -0.00001 0.00013 0.00010 -0.00003 175 23 O 1S 0.00000 0.00000 -0.00002 -0.00021 -0.00042 176 2S 0.00000 -0.00001 0.00026 0.00431 0.00845 177 2PX 0.00000 -0.00009 0.00487 0.00281 0.01808 178 2PY 0.00000 -0.00022 0.01278 0.01957 0.02363 179 2PZ 0.00000 -0.00001 0.00044 0.00092 0.00240 180 3S 0.00000 0.00079 -0.01391 0.00530 0.00750 181 3PX 0.00000 -0.00067 0.00715 -0.00184 0.01888 182 3PY 0.00000 -0.00307 0.03008 0.02631 0.01947 183 3PZ 0.00000 -0.00002 -0.00002 0.00031 0.00195 184 4XX 0.00000 -0.00001 0.00016 -0.00040 -0.00013 185 4YY 0.00000 -0.00016 0.00282 0.00333 0.00188 186 4ZZ 0.00000 0.00000 -0.00022 -0.00025 -0.00030 187 4XY 0.00000 -0.00013 0.00151 0.00008 0.00119 188 4XZ 0.00000 0.00000 0.00003 -0.00002 -0.00003 189 4YZ 0.00000 -0.00001 0.00013 0.00010 -0.00003 111 112 113 114 115 111 2PZ 0.46077 112 3S 0.00000 0.23163 113 3PX 0.00000 0.00000 0.05547 114 3PY 0.00000 0.00000 0.00000 0.02778 115 3PZ 0.09176 0.00000 0.00000 0.00000 0.06560 116 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00789 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00298 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00010 0.00029 0.00003 0.00009 123 2S -0.00019 -0.00108 -0.00351 -0.00050 -0.00101 124 2PX -0.00046 -0.00375 0.00031 -0.00201 -0.00139 125 2PY -0.00005 -0.00142 -0.00101 -0.00009 -0.00016 126 2PZ 0.00001 -0.00004 -0.00346 -0.00105 0.00004 127 3S -0.00159 0.00113 -0.00871 0.00058 -0.00128 128 3PX -0.00220 -0.00718 0.00157 -0.00176 -0.00325 129 3PY 0.00017 -0.00271 0.00029 0.00005 -0.00026 130 3PZ 0.00003 0.00296 -0.00415 -0.00046 -0.00045 131 4XX 0.00005 0.00005 0.00006 -0.00002 0.00043 132 4YY -0.00001 -0.00010 -0.00021 0.00003 -0.00006 133 4ZZ 0.00001 0.00006 0.00050 -0.00001 -0.00011 134 4XY 0.00002 0.00006 0.00013 -0.00008 0.00001 135 4XZ 0.00002 -0.00004 0.00005 -0.00009 0.00000 136 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00000 137 17 C 1S 0.00000 0.00010 0.00029 0.00003 0.00009 138 2S -0.00019 -0.00108 -0.00351 -0.00050 -0.00101 139 2PX -0.00046 -0.00375 0.00031 -0.00201 -0.00139 140 2PY -0.00005 -0.00142 -0.00101 -0.00009 -0.00016 141 2PZ 0.00001 -0.00004 -0.00346 -0.00105 0.00004 142 3S -0.00159 0.00114 -0.00871 0.00058 -0.00128 143 3PX -0.00220 -0.00718 0.00157 -0.00176 -0.00325 144 3PY 0.00017 -0.00271 0.00029 0.00005 -0.00026 145 3PZ 0.00003 0.00295 -0.00415 -0.00046 -0.00045 146 4XX 0.00005 0.00005 0.00006 -0.00002 0.00043 147 4YY -0.00001 -0.00010 -0.00021 0.00003 -0.00006 148 4ZZ 0.00001 0.00006 0.00050 -0.00001 -0.00011 149 4XY 0.00002 0.00006 0.00013 -0.00008 0.00001 150 4XZ 0.00002 -0.00004 0.00005 -0.00009 0.00000 151 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00000 152 18 H 1S 0.09807 0.03951 0.00467 0.00000 0.04425 153 2S 0.05857 0.02205 0.00354 0.00000 0.03578 154 19 H 1S 0.00000 0.00014 0.00027 0.00014 -0.00003 155 2S 0.00020 0.00130 0.00224 0.00069 -0.00005 156 20 H 1S 0.00000 0.00014 0.00027 0.00014 -0.00003 157 2S 0.00020 0.00130 0.00224 0.00069 -0.00005 158 21 H 1S 0.03575 0.04237 0.02809 0.00000 0.01376 159 2S 0.02497 0.02202 0.01753 0.00000 0.00992 160 22 O 1S -0.00003 0.00108 0.00011 -0.00016 0.00004 161 2S 0.00060 -0.01635 -0.00140 0.00079 -0.00043 162 2PX 0.00094 0.00313 -0.00042 0.00863 0.00129 163 2PY 0.00263 0.01024 0.00692 0.00069 0.00104 164 2PZ -0.00034 0.00013 0.00126 0.00080 0.00483 165 3S 0.00095 -0.06101 -0.00428 -0.00381 -0.00150 166 3PX 0.00034 0.00328 -0.00003 0.01218 0.00206 167 3PY 0.00328 0.02318 0.01059 -0.00008 0.00148 168 3PZ -0.00369 -0.00068 0.00205 0.00063 0.01140 169 4XX 0.00004 0.00066 -0.00054 0.00009 -0.00001 170 4YY 0.00040 0.00293 0.00137 0.00025 0.00022 171 4ZZ 0.00005 -0.00014 -0.00020 -0.00002 -0.00005 172 4XY 0.00022 0.00051 0.00003 0.00008 0.00007 173 4XZ 0.00046 -0.00001 0.00001 -0.00003 0.00021 174 4YZ 0.00065 0.00005 0.00004 0.00001 0.00047 175 23 O 1S -0.00003 0.00108 0.00011 -0.00016 0.00004 176 2S 0.00060 -0.01635 -0.00140 0.00079 -0.00043 177 2PX 0.00094 0.00313 -0.00042 0.00863 0.00129 178 2PY 0.00263 0.01024 0.00692 0.00069 0.00104 179 2PZ -0.00034 0.00013 0.00126 0.00080 0.00483 180 3S 0.00095 -0.06101 -0.00428 -0.00381 -0.00150 181 3PX 0.00034 0.00328 -0.00003 0.01217 0.00206 182 3PY 0.00329 0.02318 0.01059 -0.00008 0.00147 183 3PZ -0.00369 -0.00068 0.00205 0.00063 0.01140 184 4XX 0.00004 0.00066 -0.00054 0.00009 -0.00001 185 4YY 0.00040 0.00293 0.00137 0.00025 0.00022 186 4ZZ 0.00005 -0.00014 -0.00020 -0.00002 -0.00005 187 4XY 0.00022 0.00051 0.00003 0.00008 0.00007 188 4XZ 0.00046 -0.00001 0.00001 -0.00003 0.00021 189 4YZ 0.00065 0.00005 0.00004 0.00001 0.00047 116 117 118 119 120 116 4XX 0.00243 117 4YY -0.00038 0.00355 118 4ZZ -0.00021 -0.00054 0.00259 119 4XY 0.00000 0.00000 0.00000 0.00351 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00234 121 4YZ 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 0.00003 -0.00002 0.00002 0.00001 0.00002 124 2PX 0.00016 -0.00007 0.00010 0.00001 0.00013 125 2PY -0.00002 0.00000 -0.00001 0.00000 0.00001 126 2PZ 0.00008 -0.00003 0.00001 0.00002 0.00003 127 3S -0.00025 -0.00017 0.00033 0.00002 0.00006 128 3PX 0.00049 -0.00061 0.00059 -0.00015 0.00008 129 3PY 0.00008 0.00004 -0.00007 -0.00008 -0.00003 130 3PZ 0.00008 -0.00019 0.00004 -0.00007 0.00001 131 4XX -0.00001 0.00000 0.00000 0.00000 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00002 0.00000 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00003 -0.00002 0.00002 0.00001 0.00002 139 2PX 0.00016 -0.00007 0.00010 0.00001 0.00013 140 2PY -0.00002 0.00000 -0.00001 0.00000 0.00001 141 2PZ 0.00008 -0.00003 0.00001 0.00002 0.00003 142 3S -0.00025 -0.00017 0.00033 0.00002 0.00006 143 3PX 0.00049 -0.00061 0.00059 -0.00015 0.00008 144 3PY 0.00008 0.00004 -0.00007 -0.00008 -0.00003 145 3PZ 0.00008 -0.00019 0.00004 -0.00007 0.00001 146 4XX -0.00001 0.00000 0.00000 0.00000 0.00002 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00002 0.00000 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00138 -0.00137 0.00798 0.00000 0.00139 153 2S -0.00403 -0.00220 0.00713 0.00000 0.00042 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00003 0.00000 -0.00003 0.00000 -0.00002 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00003 0.00000 -0.00003 0.00000 -0.00002 158 21 H 1S 0.00399 -0.00149 -0.00043 0.00000 0.00467 159 2S 0.00633 -0.00355 -0.00222 0.00000 0.00132 160 22 O 1S 0.00001 -0.00008 0.00000 -0.00009 0.00000 161 2S -0.00014 0.00203 -0.00023 0.00192 0.00007 162 2PX -0.00045 0.00293 -0.00012 0.00030 0.00014 163 2PY 0.00103 -0.00052 -0.00029 0.00429 0.00043 164 2PZ 0.00029 0.00022 0.00016 0.00062 0.00060 165 3S -0.00103 0.00608 -0.00190 0.00162 -0.00005 166 3PX -0.00174 0.00421 -0.00015 0.00001 -0.00003 167 3PY 0.00219 -0.00089 -0.00117 0.00175 0.00027 168 3PZ 0.00082 0.00016 -0.00027 0.00038 0.00127 169 4XX 0.00001 -0.00014 0.00002 0.00000 -0.00001 170 4YY 0.00016 -0.00006 -0.00006 0.00028 0.00007 171 4ZZ -0.00004 -0.00004 0.00004 -0.00007 -0.00001 172 4XY -0.00006 0.00019 -0.00002 0.00001 0.00000 173 4XZ 0.00000 -0.00003 -0.00001 0.00001 -0.00001 174 4YZ 0.00000 0.00002 0.00001 0.00001 0.00007 175 23 O 1S 0.00001 -0.00008 0.00000 -0.00009 0.00000 176 2S -0.00014 0.00203 -0.00023 0.00192 0.00007 177 2PX -0.00045 0.00293 -0.00012 0.00030 0.00014 178 2PY 0.00103 -0.00052 -0.00029 0.00429 0.00043 179 2PZ 0.00029 0.00022 0.00016 0.00062 0.00060 180 3S -0.00103 0.00608 -0.00190 0.00162 -0.00005 181 3PX -0.00174 0.00421 -0.00015 0.00001 -0.00003 182 3PY 0.00220 -0.00090 -0.00117 0.00175 0.00027 183 3PZ 0.00082 0.00016 -0.00027 0.00038 0.00127 184 4XX 0.00001 -0.00014 0.00002 0.00000 -0.00001 185 4YY 0.00016 -0.00006 -0.00006 0.00028 0.00007 186 4ZZ -0.00004 -0.00004 0.00004 -0.00007 -0.00001 187 4XY -0.00006 0.00019 -0.00002 0.00001 0.00000 188 4XZ 0.00000 -0.00003 -0.00001 0.00001 -0.00001 189 4YZ 0.00000 0.00002 0.00001 0.00001 0.00007 121 122 123 124 125 121 4YZ 0.00183 122 16 C 1S 0.00000 2.05261 123 2S 0.00000 -0.01388 0.33257 124 2PX 0.00006 0.00000 0.00000 0.35372 125 2PY 0.00000 0.00000 0.00000 0.00000 0.42805 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00002 -0.03169 0.22154 0.00000 0.00000 128 3PX 0.00010 0.00000 0.00000 0.10359 0.00000 129 3PY -0.00002 0.00000 0.00000 0.00000 0.06761 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00001 -0.00098 -0.00823 0.00000 0.00000 132 4YY 0.00000 -0.00136 -0.00089 0.00000 0.00000 133 4ZZ 0.00000 -0.00119 -0.00395 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 C 1S 0.00000 0.00000 -0.00066 0.00000 -0.00298 138 2S 0.00000 -0.00066 0.01406 0.00000 0.04390 139 2PX 0.00006 0.00000 0.00000 0.01689 0.00000 140 2PY 0.00000 -0.00298 0.04391 0.00000 0.10306 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00002 0.00022 0.00850 0.00000 0.03419 143 3PX 0.00010 0.00000 0.00000 0.02496 0.00000 144 3PY -0.00002 -0.00027 0.01059 0.00000 0.01765 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 0.00000 -0.00058 0.00000 -0.00161 147 4YY 0.00000 -0.00028 0.00372 0.00000 0.00305 148 4ZZ 0.00000 0.00000 -0.00072 0.00000 -0.00139 149 4XY 0.00000 0.00000 0.00000 0.00216 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00018 0.00049 0.00002 154 19 H 1S 0.00000 -0.00228 0.03690 0.00793 0.03847 155 2S -0.00001 -0.00156 0.01878 0.00288 0.02290 156 20 H 1S 0.00000 0.00000 -0.00021 -0.00002 -0.00048 157 2S -0.00001 0.00025 -0.00404 -0.00034 -0.00663 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00004 0.00100 0.00005 160 22 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 161 2S 0.00020 0.00000 -0.00003 -0.00003 -0.00007 162 2PX 0.00065 0.00000 -0.00004 0.00007 -0.00016 163 2PY 0.00050 0.00000 -0.00017 -0.00008 -0.00034 164 2PZ 0.00100 0.00000 0.00001 -0.00008 -0.00013 165 3S 0.00003 -0.00001 -0.00011 -0.00115 0.00120 166 3PX 0.00045 0.00003 -0.00090 0.00052 -0.00165 167 3PY 0.00018 0.00012 -0.00335 -0.00153 -0.00361 168 3PZ 0.00210 -0.00001 0.00029 -0.00155 -0.00159 169 4XX -0.00002 0.00000 0.00000 -0.00001 -0.00004 170 4YY 0.00003 0.00000 -0.00003 -0.00001 -0.00006 171 4ZZ -0.00001 0.00000 0.00000 0.00002 -0.00002 172 4XY 0.00005 0.00000 0.00002 0.00002 0.00012 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 174 4YZ 0.00011 0.00000 0.00001 0.00001 0.00006 175 23 O 1S -0.00001 0.00000 -0.00007 -0.00042 -0.00007 176 2S 0.00020 -0.00002 0.00123 0.00793 0.00179 177 2PX 0.00065 -0.00023 0.01163 0.01475 0.00636 178 2PY 0.00050 -0.00005 0.00233 0.00492 -0.00073 179 2PZ 0.00100 -0.00013 0.00564 0.02017 0.00360 180 3S 0.00003 0.00037 -0.00405 0.00778 -0.00265 181 3PX 0.00046 -0.00205 0.02125 0.00871 0.00721 182 3PY 0.00018 -0.00079 0.00710 0.00656 -0.00457 183 3PZ 0.00210 -0.00126 0.01051 0.02146 0.00438 184 4XX -0.00002 -0.00006 0.00082 -0.00105 0.00079 185 4YY 0.00003 -0.00001 0.00013 0.00047 0.00000 186 4ZZ -0.00001 -0.00002 0.00024 0.00135 0.00049 187 4XY 0.00005 -0.00007 0.00080 0.00074 0.00022 188 4XZ 0.00000 -0.00016 0.00148 0.00068 0.00040 189 4YZ 0.00011 -0.00005 0.00045 0.00134 0.00014 126 127 128 129 130 126 2PZ 0.37248 127 3S 0.00000 0.29974 128 3PX 0.00000 0.00000 0.12477 129 3PY 0.00000 0.00000 0.00000 0.05431 130 3PZ 0.08661 0.00000 0.00000 0.00000 0.08173 131 4XX 0.00000 -0.00569 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00315 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 C 1S 0.00000 0.00022 0.00000 -0.00027 0.00000 138 2S 0.00000 0.00850 0.00000 0.01058 0.00000 139 2PX 0.00000 0.00000 0.02495 0.00000 0.00000 140 2PY 0.00000 0.03420 0.00000 0.01765 0.00000 141 2PZ 0.01345 0.00000 0.00000 0.00000 0.02000 142 3S 0.00000 -0.02068 0.00000 -0.00417 0.00000 143 3PX 0.00000 0.00000 0.03517 0.00000 0.00000 144 3PY 0.00000 -0.00416 0.00000 0.00160 0.00000 145 3PZ 0.02000 0.00000 0.00000 0.00000 0.02758 146 4XX 0.00000 -0.00086 0.00000 -0.00173 0.00000 147 4YY 0.00000 0.00373 0.00000 0.00134 0.00000 148 4ZZ 0.00000 -0.00221 0.00000 -0.00081 0.00000 149 4XY 0.00000 0.00000 0.00129 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00225 0.00000 0.00000 0.00000 0.00098 152 18 H 1S 0.00000 0.00021 0.00022 -0.00007 0.00011 153 2S 0.00017 0.00178 0.00191 -0.00023 0.00034 154 19 H 1S 0.05132 0.05109 0.00330 0.01136 0.02349 155 2S 0.03190 0.03021 -0.00080 0.00771 0.02377 156 20 H 1S 0.00001 -0.00438 -0.00015 -0.00396 0.00001 157 2S -0.00022 -0.01601 -0.00044 -0.00968 0.00022 158 21 H 1S 0.00000 -0.00005 0.00032 0.00004 0.00001 159 2S -0.00012 -0.00222 0.00603 0.00084 -0.00068 160 22 O 1S 0.00000 -0.00013 0.00000 -0.00014 -0.00001 161 2S -0.00003 0.00200 0.00009 0.00147 0.00035 162 2PX -0.00005 -0.00074 0.00019 -0.00020 -0.00007 163 2PY -0.00005 -0.00427 0.00105 -0.00423 0.00087 164 2PZ 0.00003 0.00027 -0.00124 -0.00151 -0.00029 165 3S -0.00084 0.01262 -0.00127 0.00962 -0.00038 166 3PX -0.00102 -0.00357 -0.00142 0.00008 -0.00098 167 3PY -0.00042 -0.01641 0.00199 -0.01059 0.00302 168 3PZ -0.00018 0.00197 -0.00483 -0.00484 -0.00247 169 4XX 0.00002 0.00004 -0.00009 -0.00019 0.00016 170 4YY 0.00001 -0.00062 0.00005 -0.00056 0.00015 171 4ZZ 0.00000 -0.00011 0.00011 -0.00017 -0.00006 172 4XY 0.00000 0.00000 0.00001 0.00010 0.00000 173 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 174 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 175 23 O 1S -0.00030 0.00133 0.00029 -0.00027 0.00045 176 2S 0.00540 -0.02020 -0.00428 0.00287 -0.00588 177 2PX 0.01937 0.00349 0.00051 0.00069 0.00347 178 2PY 0.00370 0.00289 -0.00129 0.00461 0.00029 179 2PZ 0.00309 0.00685 0.00777 0.00155 -0.00120 180 3S 0.00959 -0.06295 -0.01157 0.00244 -0.01076 181 3PX 0.01956 0.00095 -0.00193 -0.00011 0.00195 182 3PY 0.00651 0.00839 -0.00310 0.01105 0.00115 183 3PZ -0.00173 0.01610 0.00886 0.00298 -0.00697 184 4XX 0.00109 0.00153 -0.00127 0.00052 0.00103 185 4YY 0.00044 0.00058 -0.00036 -0.00023 0.00029 186 4ZZ -0.00045 0.00101 0.00207 0.00016 -0.00055 187 4XY 0.00104 0.00017 0.00001 0.00020 0.00006 188 4XZ 0.00008 0.00042 0.00000 0.00004 0.00005 189 4YZ 0.00010 0.00017 0.00020 0.00012 0.00001 131 132 133 134 135 131 4XX 0.00257 132 4YY -0.00022 0.00122 133 4ZZ -0.00017 -0.00012 0.00177 134 4XY 0.00000 0.00000 0.00000 0.00157 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 -0.00028 0.00000 0.00000 0.00000 138 2S -0.00058 0.00372 -0.00072 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00216 0.00000 140 2PY -0.00161 0.00305 -0.00139 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00086 0.00373 -0.00221 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00129 0.00000 144 3PY -0.00173 0.00134 -0.00081 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00004 -0.00004 0.00000 0.00000 0.00000 147 4YY -0.00004 -0.00006 -0.00004 0.00000 0.00000 148 4ZZ 0.00000 -0.00004 0.00005 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00004 0.00001 -0.00007 -0.00001 -0.00002 154 19 H 1S -0.00138 -0.00041 0.00209 0.00064 0.00044 155 2S -0.00261 -0.00056 0.00337 0.00014 0.00008 156 20 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 157 2S 0.00021 -0.00032 0.00033 0.00001 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00023 0.00000 0.00009 0.00002 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 165 3S -0.00004 0.00013 -0.00001 -0.00002 -0.00004 166 3PX -0.00006 0.00010 0.00010 0.00006 0.00000 167 3PY -0.00001 0.00038 -0.00004 0.00008 -0.00004 168 3PZ 0.00005 0.00007 -0.00003 0.00006 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 175 23 O 1S -0.00004 0.00000 -0.00001 -0.00005 -0.00009 176 2S 0.00111 -0.00019 0.00021 0.00087 0.00166 177 2PX -0.00088 -0.00052 0.00162 0.00035 0.00279 178 2PY 0.00079 0.00017 0.00032 0.00028 0.00123 179 2PZ 0.00394 -0.00025 -0.00069 0.00138 0.00027 180 3S 0.00123 -0.00005 0.00061 0.00101 0.00119 181 3PX -0.00176 -0.00162 0.00391 -0.00001 0.00080 182 3PY 0.00111 -0.00053 0.00066 0.00077 0.00085 183 3PZ 0.00637 -0.00071 -0.00229 0.00089 -0.00001 184 4XX -0.00004 -0.00001 0.00005 0.00002 0.00001 185 4YY 0.00008 -0.00004 0.00003 0.00002 0.00010 186 4ZZ 0.00009 0.00000 -0.00003 0.00002 -0.00002 187 4XY -0.00006 0.00000 0.00004 0.00000 0.00011 188 4XZ -0.00001 -0.00003 0.00000 0.00003 0.00007 189 4YZ 0.00018 0.00000 -0.00003 -0.00002 0.00002 136 137 138 139 140 136 4YZ 0.00181 137 17 C 1S 0.00000 2.05261 138 2S 0.00000 -0.01388 0.33256 139 2PX 0.00000 0.00000 0.00000 0.35372 140 2PY 0.00000 0.00000 0.00000 0.00000 0.42804 141 2PZ 0.00225 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.03169 0.22155 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.10359 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.06761 145 3PZ 0.00098 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 -0.00098 -0.00823 0.00000 0.00000 147 4YY 0.00000 -0.00136 -0.00089 0.00000 0.00000 148 4ZZ 0.00000 -0.00119 -0.00395 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00018 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00018 0.00049 0.00002 154 19 H 1S 0.00359 0.00000 -0.00021 -0.00002 -0.00048 155 2S 0.00064 0.00025 -0.00404 -0.00034 -0.00663 156 20 H 1S 0.00004 -0.00228 0.03690 0.00792 0.03847 157 2S 0.00022 -0.00156 0.01878 0.00288 0.02289 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 -0.00004 0.00100 0.00005 160 22 O 1S 0.00000 0.00000 -0.00007 -0.00042 -0.00007 161 2S 0.00000 -0.00002 0.00123 0.00793 0.00179 162 2PX 0.00001 -0.00023 0.01163 0.01475 0.00636 163 2PY 0.00001 -0.00005 0.00233 0.00492 -0.00073 164 2PZ 0.00000 -0.00013 0.00564 0.02017 0.00360 165 3S 0.00002 0.00037 -0.00406 0.00777 -0.00266 166 3PX 0.00008 -0.00205 0.02125 0.00871 0.00721 167 3PY 0.00013 -0.00079 0.00710 0.00656 -0.00457 168 3PZ -0.00001 -0.00126 0.01051 0.02146 0.00438 169 4XX 0.00000 -0.00006 0.00082 -0.00105 0.00079 170 4YY 0.00000 -0.00001 0.00013 0.00047 0.00000 171 4ZZ 0.00000 -0.00002 0.00024 0.00135 0.00049 172 4XY 0.00000 -0.00007 0.00080 0.00074 0.00022 173 4XZ 0.00000 -0.00016 0.00148 0.00068 0.00040 174 4YZ 0.00000 -0.00005 0.00045 0.00134 0.00014 175 23 O 1S -0.00003 0.00000 0.00000 0.00000 0.00000 176 2S 0.00057 0.00000 -0.00003 -0.00003 -0.00007 177 2PX 0.00102 0.00000 -0.00004 0.00007 -0.00016 178 2PY 0.00016 0.00000 -0.00017 -0.00008 -0.00034 179 2PZ 0.00003 0.00000 0.00001 -0.00008 -0.00013 180 3S 0.00077 -0.00001 -0.00011 -0.00115 0.00119 181 3PX 0.00057 0.00003 -0.00090 0.00052 -0.00165 182 3PY 0.00048 0.00012 -0.00335 -0.00153 -0.00361 183 3PZ 0.00000 -0.00001 0.00029 -0.00155 -0.00159 184 4XX -0.00002 0.00000 0.00000 -0.00001 -0.00004 185 4YY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 186 4ZZ -0.00001 0.00000 0.00000 0.00002 -0.00002 187 4XY -0.00003 0.00000 0.00002 0.00002 0.00012 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 189 4YZ 0.00000 0.00000 0.00001 0.00001 0.00006 141 142 143 144 145 141 2PZ 0.37248 142 3S 0.00000 0.29977 143 3PX 0.00000 0.00000 0.12477 144 3PY 0.00000 0.00000 0.00000 0.05431 145 3PZ 0.08660 0.00000 0.00000 0.00000 0.08170 146 4XX 0.00000 -0.00569 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00315 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00021 0.00022 -0.00007 0.00011 153 2S 0.00017 0.00178 0.00191 -0.00023 0.00034 154 19 H 1S 0.00001 -0.00438 -0.00015 -0.00396 0.00001 155 2S -0.00022 -0.01600 -0.00044 -0.00968 0.00021 156 20 H 1S 0.05133 0.05109 0.00330 0.01136 0.02349 157 2S 0.03191 0.03020 -0.00080 0.00771 0.02377 158 21 H 1S 0.00000 -0.00005 0.00032 0.00004 0.00001 159 2S -0.00012 -0.00222 0.00603 0.00084 -0.00068 160 22 O 1S -0.00030 0.00133 0.00029 -0.00027 0.00045 161 2S 0.00540 -0.02021 -0.00428 0.00287 -0.00588 162 2PX 0.01937 0.00349 0.00051 0.00069 0.00347 163 2PY 0.00370 0.00289 -0.00129 0.00461 0.00029 164 2PZ 0.00309 0.00685 0.00777 0.00155 -0.00120 165 3S 0.00959 -0.06296 -0.01157 0.00244 -0.01076 166 3PX 0.01956 0.00095 -0.00193 -0.00011 0.00196 167 3PY 0.00651 0.00840 -0.00311 0.01105 0.00115 168 3PZ -0.00174 0.01610 0.00886 0.00299 -0.00697 169 4XX 0.00109 0.00153 -0.00127 0.00052 0.00103 170 4YY 0.00044 0.00058 -0.00036 -0.00023 0.00029 171 4ZZ -0.00045 0.00101 0.00207 0.00016 -0.00055 172 4XY 0.00104 0.00017 0.00001 0.00020 0.00006 173 4XZ 0.00008 0.00042 0.00000 0.00004 0.00005 174 4YZ 0.00010 0.00017 0.00020 0.00012 0.00001 175 23 O 1S 0.00000 -0.00013 0.00000 -0.00014 -0.00001 176 2S -0.00003 0.00200 0.00009 0.00147 0.00034 177 2PX -0.00005 -0.00074 0.00019 -0.00020 -0.00007 178 2PY -0.00005 -0.00427 0.00105 -0.00423 0.00087 179 2PZ 0.00003 0.00027 -0.00124 -0.00151 -0.00029 180 3S -0.00084 0.01262 -0.00127 0.00962 -0.00038 181 3PX -0.00102 -0.00357 -0.00142 0.00009 -0.00098 182 3PY -0.00042 -0.01641 0.00199 -0.01059 0.00303 183 3PZ -0.00018 0.00197 -0.00483 -0.00484 -0.00247 184 4XX 0.00002 0.00004 -0.00009 -0.00019 0.00016 185 4YY 0.00001 -0.00062 0.00005 -0.00056 0.00015 186 4ZZ 0.00000 -0.00011 0.00011 -0.00017 -0.00006 187 4XY 0.00000 0.00000 0.00001 0.00010 0.00000 188 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 189 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 146 147 148 149 150 146 4XX 0.00257 147 4YY -0.00022 0.00122 148 4ZZ -0.00017 -0.00012 0.00177 149 4XY 0.00000 0.00000 0.00000 0.00157 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00004 0.00001 -0.00007 -0.00001 -0.00002 154 19 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 155 2S 0.00021 -0.00032 0.00033 0.00001 0.00001 156 20 H 1S -0.00138 -0.00041 0.00210 0.00064 0.00044 157 2S -0.00261 -0.00056 0.00337 0.00014 0.00008 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00023 0.00000 0.00009 0.00002 0.00001 160 22 O 1S -0.00004 0.00000 -0.00001 -0.00005 -0.00009 161 2S 0.00111 -0.00019 0.00021 0.00087 0.00166 162 2PX -0.00088 -0.00052 0.00162 0.00035 0.00279 163 2PY 0.00079 0.00017 0.00032 0.00028 0.00123 164 2PZ 0.00394 -0.00025 -0.00069 0.00138 0.00027 165 3S 0.00123 -0.00005 0.00061 0.00101 0.00119 166 3PX -0.00176 -0.00162 0.00391 -0.00001 0.00080 167 3PY 0.00111 -0.00053 0.00066 0.00077 0.00085 168 3PZ 0.00637 -0.00071 -0.00229 0.00089 -0.00001 169 4XX -0.00004 -0.00001 0.00005 0.00002 0.00001 170 4YY 0.00008 -0.00004 0.00003 0.00002 0.00010 171 4ZZ 0.00009 0.00000 -0.00003 0.00002 -0.00002 172 4XY -0.00006 0.00000 0.00004 0.00000 0.00011 173 4XZ -0.00001 -0.00003 0.00000 0.00003 0.00007 174 4YZ 0.00018 0.00000 -0.00003 -0.00002 0.00002 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 179 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 180 3S -0.00004 0.00013 -0.00001 -0.00002 -0.00004 181 3PX -0.00006 0.00010 0.00010 0.00006 0.00000 182 3PY -0.00001 0.00038 -0.00004 0.00008 -0.00004 183 3PZ 0.00005 0.00007 -0.00003 0.00006 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 151 152 153 154 155 151 4YZ 0.00181 152 18 H 1S 0.00000 0.22383 153 2S 0.00000 0.11186 0.15541 154 19 H 1S 0.00004 0.00000 -0.00001 0.21512 155 2S 0.00022 -0.00001 -0.00030 0.10465 0.14253 156 20 H 1S 0.00359 0.00000 -0.00001 0.00000 -0.00011 157 2S 0.00064 -0.00001 -0.00030 -0.00011 -0.00002 158 21 H 1S 0.00000 -0.00070 -0.01129 0.00000 0.00002 159 2S -0.00001 -0.01251 -0.04311 0.00002 0.00069 160 22 O 1S -0.00003 0.00000 0.00008 0.00000 0.00000 161 2S 0.00057 -0.00006 -0.00110 0.00000 0.00002 162 2PX 0.00102 0.00000 0.00071 0.00000 0.00009 163 2PY 0.00016 -0.00004 -0.00113 0.00000 0.00014 164 2PZ 0.00003 -0.00019 -0.00456 0.00000 -0.00001 165 3S 0.00077 -0.00220 -0.00661 0.00001 -0.00003 166 3PX 0.00057 0.00066 0.00500 0.00002 0.00085 167 3PY 0.00048 -0.00045 -0.00347 0.00003 0.00113 168 3PZ 0.00000 -0.00419 -0.01723 0.00001 -0.00016 169 4XX -0.00002 0.00001 -0.00005 0.00000 0.00000 170 4YY 0.00001 0.00000 -0.00021 0.00000 0.00002 171 4ZZ -0.00001 0.00005 0.00068 0.00000 0.00000 172 4XY -0.00003 0.00001 0.00002 0.00000 0.00000 173 4XZ 0.00000 0.00006 0.00016 0.00000 0.00000 174 4YZ 0.00000 0.00003 -0.00005 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00008 0.00000 0.00013 176 2S 0.00000 -0.00006 -0.00110 -0.00005 -0.00188 177 2PX 0.00001 0.00000 0.00071 -0.00002 -0.00014 178 2PY 0.00001 -0.00004 -0.00113 -0.00001 -0.00015 179 2PZ 0.00000 -0.00019 -0.00457 -0.00014 -0.00395 180 3S 0.00002 -0.00220 -0.00661 -0.00231 -0.01050 181 3PX 0.00008 0.00066 0.00501 0.00014 0.00252 182 3PY 0.00013 -0.00044 -0.00346 -0.00014 -0.00045 183 3PZ -0.00001 -0.00419 -0.01724 -0.00334 -0.01532 184 4XX 0.00000 0.00001 -0.00005 0.00002 0.00006 185 4YY 0.00000 0.00000 -0.00021 0.00000 0.00015 186 4ZZ 0.00000 0.00005 0.00068 0.00005 0.00026 187 4XY 0.00000 0.00001 0.00002 0.00001 0.00002 188 4XZ 0.00000 0.00006 0.00016 0.00005 0.00006 189 4YZ 0.00000 0.00003 -0.00005 0.00001 0.00004 156 157 158 159 160 156 20 H 1S 0.21513 157 2S 0.10466 0.14255 158 21 H 1S 0.00000 0.00002 0.22402 159 2S 0.00002 0.00069 0.12519 0.21161 160 22 O 1S 0.00000 0.00013 0.00000 0.00001 2.07561 161 2S -0.00005 -0.00188 -0.00004 -0.00042 -0.04155 162 2PX -0.00002 -0.00014 -0.00022 -0.00591 0.00000 163 2PY -0.00001 -0.00015 -0.00003 -0.00110 0.00000 164 2PZ -0.00014 -0.00395 -0.00004 -0.00126 0.00000 165 3S -0.00231 -0.01050 -0.00132 0.00072 -0.04121 166 3PX 0.00014 0.00253 -0.00548 -0.02469 0.00000 167 3PY -0.00014 -0.00045 -0.00051 -0.00359 0.00000 168 3PZ -0.00334 -0.01532 -0.00095 -0.00545 0.00000 169 4XX 0.00002 0.00006 0.00008 0.00050 -0.00054 170 4YY 0.00000 0.00015 0.00000 -0.00032 -0.00042 171 4ZZ 0.00005 0.00026 -0.00001 -0.00031 -0.00043 172 4XY 0.00001 0.00002 0.00002 -0.00016 0.00000 173 4XZ 0.00005 0.00006 0.00001 0.00003 0.00000 174 4YZ 0.00001 0.00004 0.00000 -0.00002 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 176 2S 0.00000 0.00002 -0.00004 -0.00042 0.00000 177 2PX 0.00000 0.00009 -0.00022 -0.00591 0.00000 178 2PY 0.00000 0.00014 -0.00003 -0.00110 0.00000 179 2PZ 0.00000 -0.00001 -0.00004 -0.00126 0.00000 180 3S 0.00001 -0.00002 -0.00132 0.00072 -0.00001 181 3PX 0.00002 0.00085 -0.00548 -0.02470 0.00000 182 3PY 0.00003 0.00113 -0.00051 -0.00359 0.00003 183 3PZ 0.00001 -0.00016 -0.00095 -0.00545 0.00000 184 4XX 0.00000 0.00000 0.00008 0.00050 0.00000 185 4YY 0.00000 0.00002 0.00000 -0.00032 0.00000 186 4ZZ 0.00000 0.00000 -0.00001 -0.00031 0.00000 187 4XY 0.00000 0.00000 0.00002 -0.00016 0.00000 188 4XZ 0.00000 0.00000 0.00001 0.00003 0.00000 189 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 161 162 163 164 165 161 2S 0.50274 162 2PX 0.00000 0.61887 163 2PY 0.00000 0.00000 0.66750 164 2PZ 0.00000 0.00000 0.00000 0.74390 165 3S 0.45393 0.00000 0.00000 0.00000 0.76078 166 3PX 0.00000 0.18659 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21363 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.24768 0.00000 169 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 170 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 171 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00756 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00034 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00010 0.00000 -0.00120 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00034 0.00000 -0.00120 0.00000 0.00559 181 3PX 0.00000 0.00018 0.00000 0.00000 0.00000 182 3PY -0.00069 0.00000 -0.00639 0.00000 -0.00582 183 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00029 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.23552 167 3PY 0.00000 0.27452 168 3PZ 0.00000 0.00000 0.33564 169 4XX 0.00000 0.00000 0.00000 0.00074 170 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 177 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 180 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 181 3PX 0.00197 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02513 0.00000 -0.00010 0.00006 183 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00000 0.00154 173 4XZ 0.00000 0.00000 0.00055 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61889 178 2PY 0.00000 0.00000 0.66754 179 2PZ 0.00000 0.00000 0.00000 0.74388 180 3S 0.45391 0.00000 0.00000 0.00000 0.76070 181 3PX 0.00000 0.18660 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21363 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24767 0.00000 184 4XX -0.00043 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23552 182 3PY 0.00000 0.27452 183 3PZ 0.00000 0.00000 0.33562 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.60226 4 2PY 0.72574 5 2PZ 0.69717 6 3S 0.58679 7 3PX 0.33969 8 3PY 0.24544 9 3PZ 0.24617 10 4XX -0.01606 11 4YY 0.01166 12 4ZZ -0.00554 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 H 1S 0.53316 17 2S 0.34211 18 3 C 1S 1.99196 19 2S 0.70788 20 2PX 0.60696 21 2PY 0.74878 22 2PZ 0.72129 23 3S 0.49775 24 3PX 0.40280 25 3PY 0.20002 26 3PZ 0.21532 27 4XX -0.01975 28 4YY 0.00166 29 4ZZ 0.00313 30 4XY 0.00646 31 4XZ 0.00532 32 4YZ 0.01200 33 4 H 1S 0.53326 34 2S 0.34343 35 5 C 1S 1.99196 36 2S 0.70788 37 2PX 0.60694 38 2PY 0.74878 39 2PZ 0.72130 40 3S 0.49774 41 3PX 0.40280 42 3PY 0.20002 43 3PZ 0.21532 44 4XX -0.01975 45 4YY 0.00166 46 4ZZ 0.00313 47 4XY 0.00646 48 4XZ 0.00532 49 4YZ 0.01200 50 6 H 1S 0.53326 51 2S 0.34343 52 7 C 1S 1.99262 53 2S 0.70375 54 2PX 0.60224 55 2PY 0.72574 56 2PZ 0.69720 57 3S 0.58677 58 3PX 0.33975 59 3PY 0.24542 60 3PZ 0.24616 61 4XX -0.01607 62 4YY 0.01166 63 4ZZ -0.00554 64 4XY 0.00345 65 4XZ 0.00783 66 4YZ 0.00693 67 8 H 1S 0.53316 68 2S 0.34211 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.70886 72 2PY 0.68425 73 2PZ 0.71024 74 3S 0.58576 75 3PX 0.31161 76 3PY 0.27243 77 3PZ 0.30475 78 4XX 0.00442 79 4YY -0.00230 80 4ZZ 0.00462 81 4XY 0.00713 82 4XZ 0.00536 83 4YZ 0.00752 84 10 C 1S 1.99218 85 2S 0.68146 86 2PX 0.70887 87 2PY 0.68425 88 2PZ 0.71024 89 3S 0.58577 90 3PX 0.31163 91 3PY 0.27242 92 3PZ 0.30475 93 4XX 0.00442 94 4YY -0.00230 95 4ZZ 0.00462 96 4XY 0.00713 97 4XZ 0.00535 98 4YZ 0.00752 99 11 H 1S 0.53342 100 2S 0.33923 101 12 H 1S 0.52925 102 2S 0.32172 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.52925 106 2S 0.32172 107 15 C 1S 1.99194 108 2S 0.71162 109 2PX 0.67624 110 2PY 0.53365 111 2PZ 0.77489 112 3S 0.44898 113 3PX 0.18872 114 3PY 0.10124 115 3PZ 0.28853 116 4XX 0.00760 117 4YY 0.00403 118 4ZZ 0.01049 119 4XY 0.02514 120 4XZ 0.01636 121 4YZ 0.01269 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60645 125 2PY 0.75457 126 2PZ 0.64389 127 3S 0.48907 128 3PX 0.27380 129 3PY 0.17607 130 3PZ 0.24775 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70367 139 2PX 0.60645 140 2PY 0.75456 141 2PZ 0.64390 142 3S 0.48910 143 3PX 0.27379 144 3PY 0.17608 145 3PZ 0.24774 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00146 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54104 153 2S 0.30637 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.52886 157 2S 0.31109 158 21 H 1S 0.54065 159 2S 0.33337 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90455 163 2PY 0.96625 164 2PZ 1.04403 165 3S 1.01135 166 3PX 0.48629 167 3PY 0.56111 168 3PZ 0.60070 169 4XX 0.00298 170 4YY -0.00142 171 4ZZ -0.00757 172 4XY 0.00877 173 4XZ 0.00463 174 4YZ 0.00583 175 23 O 1S 1.99235 176 2S 0.89848 177 2PX 0.90458 178 2PY 0.96630 179 2PZ 1.04402 180 3S 1.01129 181 3PX 0.48628 182 3PY 0.56110 183 3PZ 0.60067 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00463 189 4YZ 0.00583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996761 0.361730 0.567550 -0.049074 -0.040450 0.005863 2 H 0.361730 0.610147 -0.038391 -0.007911 0.007059 -0.000146 3 C 0.567550 -0.038391 4.863743 0.366954 0.513837 -0.050068 4 H -0.049074 -0.007911 0.366954 0.612017 -0.050065 -0.007056 5 C -0.040450 0.007059 0.513837 -0.050065 4.863664 0.366953 6 H 0.005863 -0.000146 -0.050068 -0.007056 0.366953 0.612022 7 C -0.023077 0.000197 -0.040451 0.005862 0.567587 -0.049075 8 H 0.000197 -0.000003 0.007058 -0.000146 -0.038389 -0.007911 9 C 0.371232 -0.053190 -0.024795 0.005622 -0.030115 -0.000116 10 C -0.035087 0.005215 -0.030118 -0.000116 -0.024796 0.005622 11 H -0.037706 -0.001212 0.003490 -0.000185 0.000899 0.000016 12 H 0.002206 -0.000109 0.001826 -0.000002 -0.005804 -0.000064 13 H 0.001628 -0.000165 0.000899 0.000016 0.003489 -0.000185 14 H -0.034290 -0.000542 -0.005808 -0.000064 0.001828 -0.000002 15 C 0.001063 -0.000074 0.002095 0.000109 0.002094 0.000109 16 C -0.005095 0.000945 -0.027142 0.000247 -0.014273 0.000046 17 C 0.108677 -0.008927 -0.014288 0.000045 -0.027130 0.000247 18 H 0.000222 0.000003 -0.000026 0.000087 -0.000026 0.000087 19 H 0.001567 -0.000045 0.001156 0.000012 -0.000242 -0.000105 20 H -0.025391 0.000006 -0.000240 -0.000105 0.001155 0.000012 21 H -0.000105 0.000000 0.000173 0.000002 0.000173 0.000002 22 O -0.020448 0.000694 0.001623 0.000456 0.002493 -0.000013 23 O -0.000063 -0.000014 0.002497 -0.000013 0.001623 0.000455 7 8 9 10 11 12 1 C -0.023077 0.000197 0.371232 -0.035087 -0.037706 0.002206 2 H 0.000197 -0.000003 -0.053190 0.005215 -0.001212 -0.000109 3 C -0.040451 0.007058 -0.024795 -0.030118 0.003490 0.001826 4 H 0.005862 -0.000146 0.005622 -0.000116 -0.000185 -0.000002 5 C 0.567587 -0.038389 -0.030115 -0.024796 0.000899 -0.005804 6 H -0.049075 -0.007911 -0.000116 0.005622 0.000016 -0.000064 7 C 4.996723 0.361728 -0.035092 0.371253 0.001630 -0.034291 8 H 0.361728 0.610153 0.005215 -0.053193 -0.000165 -0.000542 9 C -0.035092 0.005215 5.075082 0.329147 0.356913 -0.035154 10 C 0.371253 -0.053193 0.329147 5.075063 -0.028746 0.368647 11 H 0.001630 -0.000165 0.356913 -0.028746 0.625235 0.004710 12 H -0.034291 -0.000542 -0.035154 0.368647 0.004710 0.601469 13 H -0.037710 -0.001211 -0.028743 0.356909 -0.011486 -0.043451 14 H 0.002203 -0.000109 0.368644 -0.035152 -0.043447 -0.010680 15 C 0.001062 -0.000074 0.000003 0.000003 -0.000011 0.000000 16 C 0.108652 -0.008923 -0.008677 -0.016321 0.000463 0.002106 17 C -0.005095 0.000944 -0.016340 -0.008673 -0.005286 0.000388 18 H 0.000222 0.000003 -0.000003 -0.000003 -0.000001 0.000000 19 H -0.025384 0.000007 0.000178 -0.002068 -0.000510 -0.000275 20 H 0.001567 -0.000045 -0.002064 0.000177 0.007911 0.000014 21 H -0.000105 0.000000 0.000003 0.000003 0.000001 0.000000 22 O -0.000062 -0.000014 0.000367 0.000171 0.000142 -0.000001 23 O -0.020436 0.000694 0.000172 0.000366 -0.000004 -0.000024 13 14 15 16 17 18 1 C 0.001628 -0.034290 0.001063 -0.005095 0.108677 0.000222 2 H -0.000165 -0.000542 -0.000074 0.000945 -0.008927 0.000003 3 C 0.000899 -0.005808 0.002095 -0.027142 -0.014288 -0.000026 4 H 0.000016 -0.000064 0.000109 0.000247 0.000045 0.000087 5 C 0.003489 0.001828 0.002094 -0.014273 -0.027130 -0.000026 6 H -0.000185 -0.000002 0.000109 0.000046 0.000247 0.000087 7 C -0.037710 0.002203 0.001062 0.108652 -0.005095 0.000222 8 H -0.001211 -0.000109 -0.000074 -0.008923 0.000944 0.000003 9 C -0.028743 0.368644 0.000003 -0.008677 -0.016340 -0.000003 10 C 0.356909 -0.035152 0.000003 -0.016321 -0.008673 -0.000003 11 H -0.011486 -0.043447 -0.000011 0.000463 -0.005286 -0.000001 12 H -0.043451 -0.010680 0.000000 0.002106 0.000388 0.000000 13 H 0.625249 0.004712 -0.000011 -0.005290 0.000463 -0.000001 14 H 0.004712 0.601466 0.000000 0.000388 0.002107 0.000000 15 C -0.000011 0.000000 4.653440 -0.062523 -0.062517 0.370052 16 C -0.005290 0.000388 -0.062523 4.925898 0.511367 0.005091 17 C 0.000463 0.002107 -0.062517 0.511367 4.925925 0.005088 18 H -0.000001 0.000000 0.370052 0.005091 0.005088 0.602969 19 H 0.007914 0.000014 0.005510 0.363408 -0.045556 -0.000315 20 H -0.000511 -0.000275 0.005510 -0.045558 0.363403 -0.000316 21 H 0.000001 0.000000 0.344908 0.005052 0.005054 -0.067617 22 O -0.000004 -0.000024 0.265655 -0.040902 0.232624 -0.034057 23 O 0.000142 -0.000001 0.265697 0.232640 -0.040909 -0.034057 19 20 21 22 23 1 C 0.001567 -0.025391 -0.000105 -0.020448 -0.000063 2 H -0.000045 0.000006 0.000000 0.000694 -0.000014 3 C 0.001156 -0.000240 0.000173 0.001623 0.002497 4 H 0.000012 -0.000105 0.000002 0.000456 -0.000013 5 C -0.000242 0.001155 0.000173 0.002493 0.001623 6 H -0.000105 0.000012 0.000002 -0.000013 0.000455 7 C -0.025384 0.001567 -0.000105 -0.000062 -0.020436 8 H 0.000007 -0.000045 0.000000 -0.000014 0.000694 9 C 0.000178 -0.002064 0.000003 0.000367 0.000172 10 C -0.002068 0.000177 0.000003 0.000171 0.000366 11 H -0.000510 0.007911 0.000001 0.000142 -0.000004 12 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 13 H 0.007914 -0.000511 0.000001 -0.000004 0.000142 14 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 15 C 0.005510 0.005510 0.344908 0.265655 0.265697 16 C 0.363408 -0.045558 0.005052 -0.040902 0.232640 17 C -0.045556 0.363403 0.005054 0.232624 -0.040909 18 H -0.000315 -0.000316 -0.067617 -0.034057 -0.034057 19 H 0.566955 -0.000241 0.000723 0.002094 -0.034865 20 H -0.000241 0.566987 0.000724 -0.034868 0.002095 21 H 0.000723 0.000724 0.686020 -0.050488 -0.050506 22 O 0.002094 -0.034868 -0.050488 8.198961 -0.046042 23 O -0.034865 0.002095 -0.050506 -0.046042 8.198853 Mulliken charges: 1 1 C -0.147910 2 H 0.124731 3 C -0.101574 4 H 0.123308 5 C -0.101563 6 H 0.123308 7 C -0.147911 8 H 0.124726 9 C -0.278289 10 C -0.278302 11 H 0.127349 12 H 0.149028 13 H 0.127346 14 H 0.149030 15 C 0.207898 16 C 0.078399 17 C 0.078387 18 H 0.152595 19 H 0.160068 20 H 0.160053 21 H 0.125982 22 O -0.478359 23 O -0.478300 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023178 3 C 0.021734 5 C 0.021744 7 C -0.023185 9 C -0.001911 10 C -0.001929 15 C 0.486475 16 C 0.238467 17 C 0.238440 22 O -0.478359 23 O -0.478300 Electronic spatial extent (au): = 1485.1760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0004 Z= -1.0847 Tot= 1.0922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5551 YY= -66.3025 ZZ= -62.1438 XY= 0.0009 XZ= -2.8219 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4454 YY= -2.3020 ZZ= 1.8566 XY= 0.0009 XZ= -2.8219 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7768 YYY= -0.0014 ZZZ= -0.8977 XYY= 4.0796 XXY= -0.0021 XXZ= 0.4483 XZZ= -11.0198 YZZ= -0.0009 YYZ= -2.8061 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9228 YYYY= -453.5121 ZZZZ= -374.7994 XXXY= 0.0075 XXXZ= -18.8697 YYYX= 0.0004 YYYZ= 0.0012 ZZZX= -10.3982 ZZZY= -0.0013 XXYY= -281.2267 XXZZ= -255.2254 YYZZ= -134.4970 XXYZ= 0.0021 YYXZ= -1.1841 ZZXY= -0.0001 N-N= 6.491466596056D+02 E-N=-2.463401310803D+03 KE= 4.958692649475D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168144 29.026278 2 O -19.168128 29.026343 3 O -10.286012 15.888299 4 O -10.237374 15.880867 5 O -10.236766 15.892191 6 O -10.185786 15.881676 7 O -10.185616 15.887769 8 O -10.185001 15.891292 9 O -10.184985 15.885125 10 O -10.169181 15.876564 11 O -10.168691 15.886139 12 O -1.102105 2.290427 13 O -1.006387 2.783778 14 O -0.830586 1.393777 15 O -0.761085 1.732922 16 O -0.735994 1.473515 17 O -0.729962 1.511913 18 O -0.641458 1.871401 19 O -0.607831 1.693626 20 O -0.606732 1.508201 21 O -0.585297 1.405904 22 O -0.528799 1.344233 23 O -0.500676 1.235799 24 O -0.494695 0.988458 25 O -0.470843 1.372479 26 O -0.453084 1.129431 27 O -0.451446 1.558147 28 O -0.439893 1.455864 29 O -0.408475 1.373776 30 O -0.397522 1.222904 31 O -0.388479 1.334663 32 O -0.379512 1.738848 33 O -0.362696 1.578515 34 O -0.351213 2.028233 35 O -0.345817 1.372004 36 O -0.328452 2.079627 37 O -0.322518 1.476078 38 O -0.317249 1.376129 39 O -0.274639 1.485924 40 O -0.196487 1.364445 41 O -0.190543 1.731068 42 V -0.004624 1.485890 43 V 0.015422 1.609473 44 V 0.081004 0.915266 45 V 0.109309 1.687669 46 V 0.112676 1.183861 47 V 0.119670 0.934132 48 V 0.130574 1.027796 49 V 0.133827 1.168259 50 V 0.145692 1.769679 51 V 0.154500 1.476517 52 V 0.169650 1.340728 53 V 0.171637 1.166670 54 V 0.175199 1.479897 55 V 0.180013 1.673373 56 V 0.197230 1.280128 57 V 0.203002 1.210255 58 V 0.212537 2.247660 59 V 0.242897 1.377435 60 V 0.243181 1.426350 61 V 0.247890 1.298420 62 V 0.305766 1.659880 63 V 0.317433 1.461584 64 V 0.328643 1.784875 65 V 0.375850 2.420293 66 V 0.435525 1.974872 67 V 0.470786 1.836144 68 V 0.482679 1.849366 69 V 0.487326 1.723364 70 V 0.505748 1.944176 71 V 0.530415 2.086418 72 V 0.534128 2.111162 73 V 0.546829 2.682789 74 V 0.570169 2.010503 75 V 0.573645 2.105240 76 V 0.582492 1.893220 77 V 0.582917 2.332818 78 V 0.605965 2.037558 79 V 0.626458 1.941503 80 V 0.646683 2.544730 81 V 0.651714 2.585695 82 V 0.680283 2.396418 83 V 0.691749 2.207190 84 V 0.725481 2.420017 85 V 0.738151 2.502912 86 V 0.747024 2.102107 87 V 0.763055 2.595630 88 V 0.804859 2.689967 89 V 0.812985 2.493031 90 V 0.824755 2.636660 91 V 0.835671 2.550321 92 V 0.847847 2.544262 93 V 0.849114 2.717472 94 V 0.859168 2.467306 95 V 0.866606 2.758930 96 V 0.882349 2.477372 97 V 0.888054 2.763370 98 V 0.891082 2.716591 99 V 0.897266 2.421009 100 V 0.904024 2.640155 101 V 0.919486 2.646017 102 V 0.950581 2.581717 103 V 0.962267 2.723195 104 V 0.973381 2.502238 105 V 0.985579 2.702915 106 V 1.011311 2.626132 107 V 1.053444 2.443986 108 V 1.076205 2.863208 109 V 1.120350 2.670688 110 V 1.129716 2.448320 111 V 1.140316 2.491303 112 V 1.148162 2.912197 113 V 1.199596 2.731351 114 V 1.202993 2.410045 115 V 1.251535 2.443001 116 V 1.289966 2.616757 117 V 1.314260 3.086619 118 V 1.329369 2.513821 119 V 1.399883 2.550918 120 V 1.415028 2.593729 121 V 1.441380 2.613953 122 V 1.462961 2.614740 123 V 1.486711 2.665925 124 V 1.533120 2.751246 125 V 1.564019 2.815285 126 V 1.584111 2.784697 127 V 1.628969 2.826398 128 V 1.644089 2.794761 129 V 1.679720 2.874795 130 V 1.732474 2.884095 131 V 1.746832 2.873335 132 V 1.759779 3.108750 133 V 1.792224 3.008072 134 V 1.857994 3.081144 135 V 1.870839 3.167718 136 V 1.893878 3.375059 137 V 1.898614 3.265780 138 V 1.944163 3.272756 139 V 1.961290 3.454003 140 V 1.963138 3.440497 141 V 1.988867 3.730866 142 V 2.013235 3.677250 143 V 2.015474 3.676861 144 V 2.023218 3.500537 145 V 2.059357 3.569021 146 V 2.077834 3.498467 147 V 2.098779 3.469564 148 V 2.113543 3.535576 149 V 2.181093 3.674725 150 V 2.183586 3.631270 151 V 2.237888 3.551276 152 V 2.261907 3.625735 153 V 2.278375 3.581404 154 V 2.279669 3.534038 155 V 2.316304 3.724598 156 V 2.318621 3.591494 157 V 2.372418 3.754142 158 V 2.414602 3.847221 159 V 2.448614 3.809482 160 V 2.459900 3.794857 161 V 2.464035 3.874261 162 V 2.482308 3.840053 163 V 2.510900 4.035192 164 V 2.550311 3.953586 165 V 2.590755 4.382633 166 V 2.633645 4.414868 167 V 2.648773 4.252946 168 V 2.674126 4.230540 169 V 2.691905 4.389527 170 V 2.701543 4.314683 171 V 2.754817 4.307052 172 V 2.767475 4.287321 173 V 2.803481 4.638670 174 V 2.888725 4.501845 175 V 2.896820 4.660214 176 V 2.943396 4.756904 177 V 3.132766 4.935539 178 V 3.137581 4.878214 179 V 4.011751 10.923605 180 V 4.124374 10.774110 181 V 4.127731 10.127293 182 V 4.223088 10.317752 183 V 4.288407 10.231948 184 V 4.360772 10.435693 185 V 4.379919 10.329930 186 V 4.448622 10.394609 187 V 4.508996 10.502689 188 V 4.603256 10.567466 189 V 4.870971 11.529733 Total kinetic energy from orbitals= 4.958692649475D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RB3LYP|6-31G(d)|C9H12O2|JJB215|28-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||Title Card Required||0, 1|C,1.107688779,1.3663675082,0.3583664071|H,0.9701696785,2.4453107023, 0.3061040544|C,0.7852332451,0.7054087256,1.5293535185|H,0.3183938437,1 .2447893032,2.3496360846|C,0.7854311177,-0.7060293249,1.5290535952|H,0 .3187634855,-1.2458888375,2.3491198085|C,1.1081050301,-1.3664262121,0. 3578210886|H,0.9707978939,-2.4453723583,0.3050622625|C,2.1155446724,0. 7791445324,-0.6078151599|C,2.1156474634,-0.7785176217,-0.6082595129|H, 1.9443271208,1.172351615,-1.6189425069|H,3.1130260566,-1.1395777422,-0 .3217857243|H,1.9442353039,-1.1711837234,-1.6195659936|H,3.1127948892, 1.1401783546,-0.3208682279|C,-2.5789514193,-0.0001876435,0.1734189866| C,-0.7166239114,-0.6915954629,-0.8711403818|C,-0.7166396287,0.69180543 6,-0.8708647311|H,-2.8782339356,-0.0003021182,1.2252308955|H,-0.388653 9353,-1.3460603116,-1.6670927528|H,-0.3888242679,1.3464477176,-1.66674 45488|H,-3.4671908398,-0.0001889063,-0.4831080826|O,-1.7804738791,1.14 39777214,-0.0936972065|O,-1.780372763,-1.1440343541,-0.0940598724||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=9.999e-009|RMSF=9 .244e-006|Dipole=0.0623489,-0.0001092,-0.4251582|Quadrupole=0.4512005, -1.7115044,1.260304,0.0010705,-2.1244209,-0.0003353|PG=C01 [X(C9H12O2) ]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 31 minutes 18.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 15:54:37 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.107688779,1.3663675082,0.3583664071 H,0,0.9701696785,2.4453107023,0.3061040544 C,0,0.7852332451,0.7054087256,1.5293535185 H,0,0.3183938437,1.2447893032,2.3496360846 C,0,0.7854311177,-0.7060293249,1.5290535952 H,0,0.3187634855,-1.2458888375,2.3491198085 C,0,1.1081050301,-1.3664262121,0.3578210886 H,0,0.9707978939,-2.4453723583,0.3050622625 C,0,2.1155446724,0.7791445324,-0.6078151599 C,0,2.1156474634,-0.7785176217,-0.6082595129 H,0,1.9443271208,1.172351615,-1.6189425069 H,0,3.1130260566,-1.1395777422,-0.3217857243 H,0,1.9442353039,-1.1711837234,-1.6195659936 H,0,3.1127948892,1.1401783546,-0.3208682279 C,0,-2.5789514193,-0.0001876435,0.1734189866 C,0,-0.7166239114,-0.6915954629,-0.8711403818 C,0,-0.7166396287,0.691805436,-0.8708647311 H,0,-2.8782339356,-0.0003021182,1.2252308955 H,0,-0.3886539353,-1.3460603116,-1.6670927528 H,0,-0.3888242679,1.3464477176,-1.6667445488 H,0,-3.4671908398,-0.0001889063,-0.4831080826 O,0,-1.7804738791,1.1439777214,-0.0936972065 O,0,-1.780372763,-1.1440343541,-0.0940598724 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5146 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.3009 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4114 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0871 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3828 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.3012 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.5577 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4206 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4204 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.9998 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 115.9486 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 99.4805 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 120.6672 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 97.3185 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 94.1941 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.1312 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.5407 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 119.7619 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 119.7618 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.5422 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.1306 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 119.0013 calculate D2E/DX2 analytically ! ! A14 A(5,7,10) 120.6713 calculate D2E/DX2 analytically ! ! A15 A(5,7,16) 97.3115 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 115.9491 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 99.4801 calculate D2E/DX2 analytically ! ! A18 A(10,7,16) 94.187 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 112.8255 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 110.1651 calculate D2E/DX2 analytically ! ! A21 A(1,9,14) 108.0572 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.9624 calculate D2E/DX2 analytically ! ! A23 A(10,9,14) 109.1843 calculate D2E/DX2 analytically ! ! A24 A(11,9,14) 105.3245 calculate D2E/DX2 analytically ! ! A25 A(7,10,9) 112.8257 calculate D2E/DX2 analytically ! ! A26 A(7,10,12) 108.0587 calculate D2E/DX2 analytically ! ! A27 A(7,10,13) 110.1643 calculate D2E/DX2 analytically ! ! A28 A(9,10,12) 109.184 calculate D2E/DX2 analytically ! ! A29 A(9,10,13) 110.9631 calculate D2E/DX2 analytically ! ! A30 A(12,10,13) 105.3231 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.5862 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.5584 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.5662 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.8919 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.8879 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.2881 calculate D2E/DX2 analytically ! ! A37 A(7,16,17) 107.0471 calculate D2E/DX2 analytically ! ! A38 A(7,16,19) 88.5743 calculate D2E/DX2 analytically ! ! A39 A(7,16,23) 102.2619 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.2541 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 108.9476 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.466 calculate D2E/DX2 analytically ! ! A43 A(1,17,16) 107.0537 calculate D2E/DX2 analytically ! ! A44 A(1,17,20) 88.5879 calculate D2E/DX2 analytically ! ! A45 A(1,17,22) 102.2578 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.244 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.9501 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 116.464 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.8275 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.8334 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 5.4593 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 171.1591 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 161.0101 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -33.2901 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) -99.6737 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) 66.0261 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -172.1896 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -47.5744 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,14) 66.9988 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 31.5499 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) 156.1651 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,14) -89.2617 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) -69.5184 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) 55.0968 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,14) 169.67 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) -178.2228 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) 53.0454 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) -63.7506 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,16) -57.0912 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,20) 174.1769 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,22) 57.381 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,16) 64.5796 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,20) -64.1522 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,22) 179.0518 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -165.7554 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.002 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.0015 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 165.7559 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) -171.153 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,10) 33.2801 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,16) -66.0243 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -5.4497 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,10) -161.0166 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,16) 99.679 calculate D2E/DX2 analytically ! ! D35 D(5,7,10,9) -31.5271 calculate D2E/DX2 analytically ! ! D36 D(5,7,10,12) 89.2852 calculate D2E/DX2 analytically ! ! D37 D(5,7,10,13) -156.1428 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,9) 172.1966 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,12) -66.9911 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,13) 47.5809 calculate D2E/DX2 analytically ! ! D41 D(16,7,10,9) 69.5294 calculate D2E/DX2 analytically ! ! D42 D(16,7,10,12) -169.6583 calculate D2E/DX2 analytically ! ! D43 D(16,7,10,13) -55.0863 calculate D2E/DX2 analytically ! ! D44 D(5,7,16,17) 57.101 calculate D2E/DX2 analytically ! ! D45 D(5,7,16,19) -174.1629 calculate D2E/DX2 analytically ! ! D46 D(5,7,16,23) -57.3677 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,17) 178.2321 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,19) -53.0318 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,23) 63.7634 calculate D2E/DX2 analytically ! ! D50 D(10,7,16,17) -64.5715 calculate D2E/DX2 analytically ! ! D51 D(10,7,16,19) 64.1647 calculate D2E/DX2 analytically ! ! D52 D(10,7,16,23) -179.0401 calculate D2E/DX2 analytically ! ! D53 D(1,9,10,7) -0.0136 calculate D2E/DX2 analytically ! ! D54 D(1,9,10,12) -120.182 calculate D2E/DX2 analytically ! ! D55 D(1,9,10,13) 124.1643 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,7) -124.1919 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,12) 115.6398 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,13) -0.014 calculate D2E/DX2 analytically ! ! D59 D(14,9,10,7) 120.1529 calculate D2E/DX2 analytically ! ! D60 D(14,9,10,12) -0.0154 calculate D2E/DX2 analytically ! ! D61 D(14,9,10,13) -115.6692 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 136.1997 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -102.1072 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 17.3319 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -136.1986 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 102.1059 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -17.3358 calculate D2E/DX2 analytically ! ! D68 D(7,16,17,1) -0.0056 calculate D2E/DX2 analytically ! ! D69 D(7,16,17,20) 101.58 calculate D2E/DX2 analytically ! ! D70 D(7,16,17,22) -109.8902 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,1) -101.5722 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0134 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 148.5432 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,1) 109.8794 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -148.535 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0052 calculate D2E/DX2 analytically ! ! D77 D(7,16,23,15) 123.8339 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 10.7672 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -141.5915 calculate D2E/DX2 analytically ! ! D80 D(1,17,22,15) -123.8308 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -10.7577 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 141.5816 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 1.107689 1.366368 0.358366 2 1 0 0.970170 2.445311 0.306104 3 6 0 0.785233 0.705409 1.529354 4 1 0 0.318394 1.244789 2.349636 5 6 0 0.785431 -0.706029 1.529054 6 1 0 0.318763 -1.245889 2.349120 7 6 0 1.108105 -1.366426 0.357821 8 1 0 0.970798 -2.445372 0.305062 9 6 0 2.115545 0.779145 -0.607815 10 6 0 2.115647 -0.778518 -0.608260 11 1 0 1.944327 1.172352 -1.618943 12 1 0 3.113026 -1.139578 -0.321786 13 1 0 1.944235 -1.171184 -1.619566 14 1 0 3.112795 1.140178 -0.320868 15 6 0 -2.578951 -0.000188 0.173419 16 6 0 -0.716624 -0.691595 -0.871140 17 6 0 -0.716640 0.691805 -0.870865 18 1 0 -2.878234 -0.000302 1.225231 19 1 0 -0.388654 -1.346060 -1.667093 20 1 0 -0.388824 1.346448 -1.666745 21 1 0 -3.467191 -0.000189 -0.483108 22 8 0 -1.780474 1.143978 -0.093697 23 8 0 -1.780373 -1.144034 -0.094060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088927 0.000000 3 C 1.382771 2.134900 0.000000 4 H 2.145442 2.458066 1.087076 0.000000 5 C 2.401913 3.385362 1.411438 2.167296 0.000000 6 H 3.377778 4.268864 2.167296 2.490678 1.087077 7 C 2.732794 3.814582 2.401923 3.377783 1.382761 8 H 3.814570 4.890683 3.385372 4.268865 2.134907 9 C 1.514632 2.218838 2.518463 3.491861 2.922525 10 C 2.559468 3.541363 2.922572 4.009119 2.518499 11 H 2.155773 2.505037 3.387226 4.289350 3.844637 12 H 3.280815 4.223447 3.499902 4.542210 3.005207 13 H 3.324333 4.211418 3.844552 4.922891 3.387182 14 H 2.129078 2.585983 3.004977 3.866680 3.499617 15 C 3.936114 4.312114 3.695154 3.831514 3.695271 16 C 3.012477 3.751181 3.157462 3.897980 2.831485 17 C 2.300917 2.702843 2.831405 3.427639 3.157494 18 H 4.301955 4.651454 3.743195 3.610120 3.743368 19 H 3.701188 4.484908 3.975400 4.831825 3.464602 20 H 2.518139 2.635621 3.464734 4.079437 3.975508 21 H 4.848204 5.127718 4.757203 4.889280 4.757289 22 O 2.931775 3.069096 3.067489 3.222621 3.555238 23 O 3.853272 4.539715 3.555031 4.010355 3.067523 6 7 8 9 10 6 H 0.000000 7 C 2.145428 0.000000 8 H 2.458064 1.088927 0.000000 9 C 4.009071 2.559465 3.541370 0.000000 10 C 3.491894 1.514625 2.218838 1.557662 0.000000 11 H 4.922993 3.324493 4.211589 1.098320 2.203797 12 H 3.866903 2.129092 2.585958 2.181348 1.098725 13 H 4.289313 2.155758 2.505061 2.203807 1.098321 14 H 4.541890 3.280620 4.223282 1.098723 2.181351 15 C 3.831736 3.936369 4.312421 4.822445 4.822456 16 C 3.427732 2.301169 2.703068 3.202124 2.845773 17 C 3.898079 3.012587 3.751284 2.845715 3.201978 18 H 3.610458 4.302278 4.651895 5.376376 5.376445 19 H 4.079269 2.518130 2.635525 3.451025 2.777545 20 H 4.831983 3.701263 4.484919 2.777594 3.450833 21 H 4.889451 4.848412 5.127951 5.638249 5.638222 22 O 4.010688 3.853555 4.540037 3.946692 4.374988 23 O 3.222712 2.932057 3.069482 4.375012 3.946768 11 12 13 14 15 11 H 0.000000 12 H 2.897152 0.000000 13 H 2.343535 1.746798 0.000000 14 H 1.746811 2.279756 2.897334 0.000000 15 C 5.004743 5.825980 5.004522 5.825867 0.000000 16 C 3.333792 3.894701 2.805409 4.280496 2.244418 17 C 2.805582 4.280396 3.333397 3.894625 2.244457 18 H 5.720274 6.291773 5.720144 6.291545 1.093562 19 H 3.433295 3.756894 2.339917 4.500427 3.161686 20 H 2.340126 4.500244 3.432763 3.757029 3.161690 21 H 5.652389 6.680081 5.652106 6.680043 1.104535 22 O 4.025086 5.404904 4.643458 4.898541 1.420574 23 O 4.643738 4.898697 4.024998 5.404827 1.420443 16 17 18 19 20 16 C 0.000000 17 C 1.383401 0.000000 18 H 3.089533 3.089518 0.000000 19 H 1.081401 2.212340 4.046555 0.000000 20 H 2.212252 1.081408 4.046532 2.692508 0.000000 21 H 2.862557 2.862646 1.807012 3.562384 3.562410 22 O 2.259541 1.392908 2.062529 3.257764 2.110014 23 O 1.392881 2.259483 2.062511 2.110007 3.257644 21 22 23 21 H 0.000000 22 O 2.075035 0.000000 23 O 2.074873 2.288012 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102741 1.366372 0.287018 2 1 0 0.963827 2.445313 0.238538 3 6 0 0.813678 0.705584 1.466788 4 1 0 0.370362 1.245093 2.299935 5 6 0 0.813821 -0.705854 1.466675 6 1 0 0.370634 -1.245585 2.299749 7 6 0 1.103050 -1.366422 0.286835 8 1 0 0.964263 -2.445370 0.238147 9 6 0 2.082706 0.778980 -0.707341 10 6 0 2.082744 -0.778682 -0.707575 11 1 0 1.882830 1.172056 -1.713247 12 1 0 3.087851 -1.139740 -0.449518 13 1 0 1.882642 -1.171479 -1.713547 14 1 0 3.087722 1.140016 -0.448906 15 6 0 -2.587713 -0.000072 0.207124 16 6 0 -0.755852 -0.691690 -0.889855 17 6 0 -0.755814 0.691711 -0.889768 18 1 0 -2.856977 -0.000032 1.267018 19 1 0 -0.450661 -1.346275 -1.694719 20 1 0 -0.450732 1.346233 -1.694734 21 1 0 -3.494255 -0.000129 -0.423890 22 8 0 -1.797112 1.144028 -0.082738 23 8 0 -1.797098 -1.143984 -0.082790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534984 0.9990429 0.9274124 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.083877698174 2.582068162166 0.542384965221 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.083877698174 2.582068162166 0.542384965221 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.083877698174 2.582068162166 0.542384965221 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.083877698174 2.582068162166 0.542384965221 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.821369906455 4.620971548110 0.450771362188 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.821369906455 4.620971548110 0.450771362188 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.537629188884 1.333360122169 2.771827238696 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 1.537629188884 1.333360122169 2.771827238696 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 1.537629188884 1.333360122169 2.771827238696 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.537629188884 1.333360122169 2.771827238696 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.699882430912 2.352884900552 4.346247156278 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.699882430912 2.352884900552 4.346247156278 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 1.537898013883 -1.333871311246 2.771614793323 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 1.537898013883 -1.333871311246 2.771614793323 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 1.537898013883 -1.333871311246 2.771614793323 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 1.537898013883 -1.333871311246 2.771614793323 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.700396170969 -2.353814782427 4.345895686648 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.700396170969 -2.353814782427 4.345895686648 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 2.084462682321 -2.582163664749 0.542038696700 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 20 SP 3 bf 53 - 56 2.084462682321 -2.582163664749 0.542038696700 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 21 SP 1 bf 57 - 60 2.084462682321 -2.582163664749 0.542038696700 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 2.084462682321 -2.582163664749 0.542038696700 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.822192793649 -4.621080258995 0.450033504799 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.822192793649 -4.621080258995 0.450033504799 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.935744384326 1.472058916721 -1.336681010659 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 26 SP 3 bf 70 - 73 3.935744384326 1.472058916721 -1.336681010659 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 27 SP 1 bf 74 - 77 3.935744384326 1.472058916721 -1.336681010659 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.935744384326 1.472058916721 -1.336681010659 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.935816642339 -1.471496054136 -1.337123385382 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.935816642339 -1.471496054136 -1.337123385382 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.935816642339 -1.471496054136 -1.337123385382 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.935816642339 -1.471496054136 -1.337123385382 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.558032925761 2.214865269845 -3.237567362979 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 3.558032925761 2.214865269845 -3.237567362979 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.835192665690 -2.153797385264 -0.849465968185 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 5.835192665690 -2.153797385264 -0.849465968185 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.557678490201 -2.213774812050 -3.238134584927 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.557678490201 -2.213774812050 -3.238134584927 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.834948774382 2.154317496426 -0.848309542602 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.834948774382 2.154317496426 -0.848309542602 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.890068068426 -0.000135207053 0.391407034762 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.890068068426 -0.000135207053 0.391407034762 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.890068068426 -0.000135207053 0.391407034762 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.890068068426 -0.000135207053 0.391407034762 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.428353110882 -1.307105413936 -1.681582649349 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 -1.428353110882 -1.307105413936 -1.681582649349 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 -1.428353110882 -1.307105413936 -1.681582649349 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.428353110882 -1.307105413936 -1.681582649349 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.428280920137 1.307143462967 -1.681418593578 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 C17 Shell 50 SP 3 bf 138 - 141 -1.428280920137 1.307143462967 -1.681418593578 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 C17 Shell 51 SP 1 bf 142 - 145 -1.428280920137 1.307143462967 -1.681418593578 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.428280920137 1.307143462967 -1.681418593578 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -5.398903511341 -0.000060699611 2.394316309329 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -5.398903511341 -0.000060699611 2.394316309329 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.851625846517 -2.544091946492 -3.202554636787 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.851625846517 -2.544091946492 -3.202554636787 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.851759423233 2.544010890130 -3.202583509447 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.851759423233 2.544010890130 -3.202583509447 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.603184402968 -0.000243593300 -0.801036272975 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.603184402968 -0.000243593300 -0.801036272975 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.396050008519 2.161899340342 -0.156351291245 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 O22 Shell 62 SP 3 bf 161 - 164 -3.396050008519 2.161899340342 -0.156351291245 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 O22 Shell 63 SP 1 bf 165 - 168 -3.396050008519 2.161899340342 -0.156351291245 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.396050008519 2.161899340342 -0.156351291245 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.396022496089 -2.161816928386 -0.156450543724 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 O23 Shell 66 SP 3 bf 176 - 179 -3.396022496089 -2.161816928386 -0.156450543724 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 O23 Shell 67 SP 1 bf 180 - 183 -3.396022496089 -2.161816928386 -0.156450543724 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.396022496089 -2.161816928386 -0.156450543724 0.8000000000D+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 649.1466596056 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_b3lyp.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) = -500.490586517 A.U. after 1 cycles NFock= 1 Conv=0.79D-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= 1.28D+02 6.57D+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= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.22D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.72D-13 9.10D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.38D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16814 -19.16813 -10.28601 -10.23737 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18499 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00639 -0.83059 -0.76108 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60783 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50068 -0.49470 -0.47084 Alpha occ. eigenvalues -- -0.45308 -0.45145 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37951 -0.36270 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32845 -0.32252 -0.31725 -0.27464 -0.19649 Alpha occ. eigenvalues -- -0.19054 Alpha virt. eigenvalues -- -0.00462 0.01542 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11967 0.13057 0.13383 0.14569 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21254 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32864 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47079 0.48268 0.48733 0.50575 0.53041 Alpha virt. eigenvalues -- 0.53413 0.54683 0.57017 0.57364 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62646 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69175 0.72548 0.73815 0.74702 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81298 0.82476 0.83567 Alpha virt. eigenvalues -- 0.84785 0.84911 0.85917 0.86661 0.88235 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89727 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95058 0.96227 0.97338 0.98558 1.01131 Alpha virt. eigenvalues -- 1.05344 1.07621 1.12035 1.12972 1.14032 Alpha virt. eigenvalues -- 1.14816 1.19960 1.20299 1.25154 1.28997 Alpha virt. eigenvalues -- 1.31426 1.32937 1.39988 1.41503 1.44138 Alpha virt. eigenvalues -- 1.46296 1.48671 1.53312 1.56402 1.58411 Alpha virt. eigenvalues -- 1.62897 1.64409 1.67972 1.73247 1.74683 Alpha virt. eigenvalues -- 1.75978 1.79222 1.85799 1.87084 1.89388 Alpha virt. eigenvalues -- 1.89861 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01323 2.01547 2.02322 2.05936 2.07783 Alpha virt. eigenvalues -- 2.09878 2.11354 2.18109 2.18359 2.23789 Alpha virt. eigenvalues -- 2.26191 2.27837 2.27967 2.31630 2.31862 Alpha virt. eigenvalues -- 2.37242 2.41460 2.44861 2.45990 2.46403 Alpha virt. eigenvalues -- 2.48231 2.51090 2.55031 2.59075 2.63365 Alpha virt. eigenvalues -- 2.64877 2.67413 2.69191 2.70154 2.75482 Alpha virt. eigenvalues -- 2.76747 2.80348 2.88872 2.89682 2.94340 Alpha virt. eigenvalues -- 3.13277 3.13758 4.01175 4.12437 4.12773 Alpha virt. eigenvalues -- 4.22309 4.28841 4.36077 4.37992 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16814 -19.16813 -10.28601 -10.23737 -10.23677 1 1 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 2 2S 0.00003 -0.00013 0.00008 -0.00039 -0.00093 3 2PX 0.00000 -0.00005 -0.00004 0.00006 0.00005 4 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 5 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 6 3S -0.00037 0.00097 -0.00054 0.00141 0.00418 7 3PX 0.00005 0.00014 0.00018 -0.00077 -0.00117 8 3PY 0.00017 -0.00039 0.00038 -0.00027 -0.00134 9 3PZ -0.00005 -0.00032 -0.00029 -0.00005 0.00027 10 4XX -0.00001 0.00003 0.00004 -0.00002 -0.00012 11 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 13 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 14 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 15 4YZ 0.00001 0.00002 0.00002 0.00000 0.00001 16 2 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 17 2S -0.00003 0.00006 -0.00012 -0.00010 -0.00006 18 3 C 1S -0.00001 0.00002 -0.00001 -0.00016 -0.00014 19 2S -0.00006 0.00006 -0.00003 -0.00021 -0.00032 20 2PX 0.00002 -0.00007 0.00004 0.00009 0.00005 21 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 22 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 23 3S 0.00072 -0.00065 0.00056 0.00021 0.00042 24 3PX -0.00006 0.00008 -0.00004 -0.00015 -0.00041 25 3PY -0.00021 0.00019 0.00012 -0.00017 -0.00110 26 3PZ -0.00020 0.00026 -0.00013 -0.00011 0.00054 27 4XX -0.00004 0.00008 -0.00003 -0.00015 -0.00015 28 4YY -0.00001 0.00005 -0.00001 -0.00013 -0.00013 29 4ZZ -0.00001 0.00003 0.00000 -0.00014 -0.00013 30 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 31 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 32 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00000 33 4 H 1S -0.00002 0.00004 -0.00003 0.00005 -0.00002 34 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 35 5 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 36 2S 0.00007 -0.00004 -0.00003 -0.00021 0.00032 37 2PX -0.00007 0.00000 0.00004 0.00009 -0.00005 38 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 39 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 40 3S -0.00083 0.00050 0.00056 0.00021 -0.00042 41 3PX 0.00009 -0.00004 -0.00004 -0.00015 0.00041 42 3PY -0.00025 0.00015 -0.00012 0.00018 -0.00110 43 3PZ 0.00031 -0.00012 -0.00013 -0.00010 -0.00054 44 4XX 0.00009 -0.00001 -0.00003 -0.00015 0.00015 45 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 46 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 47 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 48 4XZ 0.00002 0.00000 -0.00002 0.00003 -0.00002 49 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 50 6 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 51 2S -0.00006 0.00002 -0.00005 -0.00014 0.00013 52 7 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 53 2S -0.00014 -0.00001 0.00008 -0.00040 0.00093 54 2PX -0.00005 -0.00002 -0.00004 0.00006 -0.00005 55 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 56 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 57 3S 0.00104 -0.00007 -0.00054 0.00144 -0.00417 58 3PX 0.00012 0.00009 0.00018 -0.00078 0.00116 59 3PY 0.00042 -0.00005 -0.00038 0.00028 -0.00133 60 3PZ -0.00029 -0.00014 -0.00029 -0.00005 -0.00027 61 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 62 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 63 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 64 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 65 4XZ -0.00001 0.00001 0.00002 0.00008 -0.00009 66 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 67 8 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 68 2S 0.00007 -0.00001 -0.00012 -0.00011 0.00006 69 9 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 70 2S -0.00005 0.00012 -0.00005 -0.00009 -0.00007 71 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 72 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 73 2PZ 0.00000 -0.00002 0.00000 0.00005 -0.00002 74 3S 0.00038 -0.00088 0.00003 0.00021 -0.00052 75 3PX -0.00023 0.00041 -0.00022 -0.00031 -0.00031 76 3PY -0.00017 0.00004 -0.00017 0.00004 0.00019 77 3PZ 0.00003 -0.00017 0.00006 -0.00028 -0.00052 78 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 79 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 80 4ZZ 0.00000 0.00002 -0.00002 -0.00003 -0.00003 81 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 82 4XZ 0.00000 0.00003 -0.00002 0.00002 0.00001 83 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 84 10 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 85 2S 0.00013 -0.00001 -0.00005 -0.00009 0.00007 86 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 87 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 88 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 89 3S -0.00095 0.00011 0.00003 0.00021 0.00052 90 3PX 0.00046 -0.00010 -0.00022 -0.00031 0.00031 91 3PY -0.00008 0.00015 0.00017 -0.00004 0.00019 92 3PZ -0.00017 -0.00002 0.00006 -0.00029 0.00052 93 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 94 4YY 0.00003 0.00001 -0.00003 -0.00005 0.00004 95 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 96 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 97 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 98 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 99 11 H 1S -0.00003 0.00006 -0.00002 -0.00003 -0.00004 100 2S 0.00001 -0.00002 0.00007 -0.00036 -0.00027 101 12 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 102 2S -0.00009 0.00004 0.00011 0.00032 -0.00036 103 13 H 1S 0.00007 -0.00001 -0.00002 -0.00003 0.00004 104 2S -0.00003 0.00001 0.00007 -0.00037 0.00027 105 14 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 106 2S 0.00007 -0.00007 0.00011 0.00031 0.00036 107 15 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 108 2S 0.00022 0.00029 0.04865 -0.00053 0.00000 109 2PX 0.00016 0.00022 0.00093 0.00014 0.00000 110 2PY -0.00035 0.00026 0.00000 0.00000 -0.00006 111 2PZ -0.00004 -0.00006 -0.00040 -0.00001 0.00000 112 3S -0.00165 -0.00222 -0.01346 0.00269 0.00001 113 3PX -0.00049 -0.00066 -0.00021 0.00125 0.00001 114 3PY 0.00095 -0.00070 0.00000 0.00000 -0.00003 115 3PZ 0.00006 0.00009 0.00041 -0.00116 0.00000 116 4XX 0.00009 0.00012 -0.00874 0.00018 0.00000 117 4YY 0.00022 0.00030 -0.00875 0.00004 0.00000 118 4ZZ 0.00002 0.00002 -0.00880 -0.00009 0.00000 119 4XY -0.00015 0.00011 0.00000 0.00000 0.00004 120 4XZ -0.00003 -0.00004 -0.00006 -0.00017 0.00000 121 4YZ 0.00005 -0.00003 0.00000 0.00000 -0.00006 122 16 C 1S 0.00001 -0.00001 -0.00012 0.70485 -0.69955 123 2S 0.00027 0.00011 -0.00037 0.03474 -0.03548 124 2PX -0.00026 0.00001 -0.00006 -0.00042 0.00032 125 2PY -0.00014 -0.00005 -0.00013 -0.00028 -0.00007 126 2PZ 0.00023 0.00001 0.00003 0.00052 -0.00061 127 3S -0.00209 -0.00008 0.00100 -0.00734 0.01888 128 3PX 0.00108 -0.00034 -0.00084 -0.00005 0.00001 129 3PY 0.00067 0.00012 0.00051 0.00054 0.00447 130 3PZ -0.00100 0.00028 0.00071 -0.00061 0.00249 131 4XX 0.00010 -0.00001 0.00012 -0.00641 0.00608 132 4YY 0.00011 -0.00010 -0.00003 -0.00645 0.00587 133 4ZZ 0.00005 -0.00004 -0.00006 -0.00637 0.00605 134 4XY 0.00007 0.00003 -0.00004 0.00009 0.00004 135 4XZ -0.00007 0.00000 -0.00017 -0.00020 0.00020 136 4YZ -0.00006 -0.00004 -0.00001 0.00008 -0.00001 137 17 C 1S -0.00001 0.00000 -0.00012 0.69920 0.70519 138 2S 0.00002 0.00029 -0.00037 0.03446 0.03576 139 2PX 0.00009 -0.00024 -0.00006 -0.00042 -0.00033 140 2PY 0.00000 0.00015 0.00013 0.00028 -0.00006 141 2PZ -0.00006 0.00022 0.00003 0.00052 0.00061 142 3S 0.00053 -0.00202 0.00100 -0.00720 -0.01894 143 3PX -0.00064 0.00093 -0.00084 -0.00005 -0.00001 144 3PY 0.00008 -0.00067 -0.00051 -0.00057 0.00447 145 3PZ 0.00056 -0.00087 0.00071 -0.00059 -0.00249 146 4XX -0.00004 0.00009 0.00012 -0.00636 -0.00614 147 4YY -0.00012 0.00008 -0.00003 -0.00640 -0.00592 148 4ZZ -0.00005 0.00004 -0.00006 -0.00632 -0.00610 149 4XY -0.00001 -0.00007 0.00004 -0.00009 0.00004 150 4XZ 0.00002 -0.00007 -0.00017 -0.00019 -0.00020 151 4YZ 0.00002 0.00007 0.00001 -0.00008 -0.00001 152 18 H 1S 0.00010 0.00014 -0.00017 -0.00001 0.00000 153 2S 0.00008 0.00011 0.00248 0.00024 0.00000 154 19 H 1S 0.00008 0.00008 0.00006 -0.00027 0.00008 155 2S -0.00001 0.00010 0.00031 0.00163 -0.00088 156 20 H 1S 0.00006 0.00010 0.00006 -0.00027 -0.00008 157 2S 0.00010 0.00002 0.00031 0.00162 0.00089 158 21 H 1S 0.00008 0.00010 -0.00010 -0.00021 0.00000 159 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 160 22 O 1S -0.14597 0.98192 -0.00006 -0.00003 -0.00013 161 2S -0.00371 0.02548 0.00005 0.00011 -0.00031 162 2PX -0.00003 0.00012 0.00010 -0.00010 -0.00007 163 2PY 0.00015 -0.00086 0.00000 -0.00004 0.00003 164 2PZ 0.00005 -0.00031 -0.00005 0.00003 0.00003 165 3S -0.00219 0.01297 0.00094 -0.00009 0.00324 166 3PX -0.00011 0.00029 -0.00058 0.00043 0.00052 167 3PY -0.00003 -0.00039 0.00045 0.00072 -0.00023 168 3PZ 0.00011 -0.00019 0.00039 0.00015 -0.00001 169 4XX 0.00121 -0.00813 -0.00014 -0.00015 -0.00034 170 4YY 0.00118 -0.00820 -0.00049 -0.00001 -0.00036 171 4ZZ 0.00126 -0.00810 0.00005 -0.00005 -0.00033 172 4XY 0.00001 -0.00003 -0.00025 0.00003 0.00016 173 4XZ 0.00001 0.00003 0.00017 0.00030 0.00037 174 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 175 23 O 1S 0.98191 0.14599 -0.00006 -0.00003 0.00013 176 2S 0.02546 0.00386 0.00005 0.00011 0.00031 177 2PX 0.00013 0.00001 0.00010 -0.00010 0.00007 178 2PY 0.00087 0.00011 0.00000 0.00004 0.00003 179 2PZ -0.00031 -0.00004 -0.00005 0.00003 -0.00003 180 3S 0.01305 0.00168 0.00094 -0.00007 -0.00324 181 3PX 0.00031 -0.00002 -0.00058 0.00043 -0.00052 182 3PY 0.00037 0.00014 -0.00045 -0.00072 -0.00023 183 3PZ -0.00021 0.00005 0.00039 0.00015 0.00001 184 4XX -0.00813 -0.00120 -0.00014 -0.00015 0.00034 185 4YY -0.00819 -0.00125 -0.00049 -0.00001 0.00036 186 4ZZ -0.00812 -0.00116 0.00005 -0.00005 0.00033 187 4XY 0.00003 0.00000 0.00026 -0.00004 0.00016 188 4XZ 0.00003 0.00002 0.00017 0.00031 -0.00037 189 4YZ 0.00001 0.00000 -0.00004 0.00014 -0.00014 6 7 8 9 10 O O O O O Eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18499 -10.16918 1 1 C 1S 0.10492 0.14036 -0.68631 0.69596 -0.01364 2 2S 0.00511 0.00706 -0.03581 0.03491 -0.00087 3 2PX -0.00010 0.00002 0.00015 -0.00004 -0.00002 4 2PY 0.00007 -0.00006 0.00052 -0.00013 0.00007 5 2PZ 0.00007 -0.00009 0.00021 -0.00010 -0.00022 6 3S 0.00060 0.00021 0.02288 -0.01293 0.00246 7 3PX 0.00118 0.00128 0.00034 -0.00004 -0.00029 8 3PY -0.00039 -0.00038 -0.00686 0.00121 -0.00053 9 3PZ -0.00130 -0.00140 0.00022 0.00031 0.00129 10 4XX -0.00117 -0.00142 0.00587 -0.00639 0.00008 11 4YY -0.00099 -0.00132 0.00570 -0.00615 0.00013 12 4ZZ -0.00114 -0.00135 0.00577 -0.00619 -0.00004 13 4XY 0.00003 0.00001 0.00003 -0.00003 0.00000 14 4XZ 0.00006 0.00009 0.00001 -0.00013 0.00003 15 4YZ -0.00007 -0.00007 0.00001 -0.00008 0.00003 16 2 H 1S -0.00011 -0.00008 0.00017 -0.00009 -0.00003 17 2S 0.00042 0.00025 -0.00026 0.00166 0.00004 18 3 C 1S 0.00170 0.00238 -0.01293 0.01342 0.69788 19 2S -0.00016 -0.00012 -0.00039 0.00034 0.03470 20 2PX -0.00008 -0.00004 0.00011 -0.00008 -0.00014 21 2PY 0.00005 -0.00007 0.00012 -0.00009 0.00011 22 2PZ 0.00013 0.00012 0.00003 0.00014 -0.00024 23 3S 0.00108 0.00157 -0.00937 0.00311 -0.00773 24 3PX 0.00017 0.00023 -0.00200 0.00043 0.00012 25 3PY 0.00017 0.00036 0.00026 0.00049 -0.00070 26 3PZ -0.00065 -0.00122 0.00506 -0.00140 0.00106 27 4XX -0.00012 -0.00009 0.00014 -0.00020 -0.00667 28 4YY -0.00005 -0.00011 0.00024 -0.00020 -0.00671 29 4ZZ -0.00008 -0.00007 0.00019 -0.00023 -0.00655 30 4XY -0.00003 -0.00006 0.00004 -0.00002 -0.00002 31 4XZ -0.00004 -0.00002 -0.00002 0.00003 -0.00010 32 4YZ -0.00004 0.00001 -0.00010 0.00016 0.00001 33 4 H 1S -0.00001 -0.00001 -0.00006 -0.00008 -0.00030 34 2S 0.00027 0.00029 -0.00097 0.00024 0.00136 35 5 C 1S 0.00172 -0.00235 0.01302 0.01336 0.70568 36 2S -0.00016 0.00012 0.00039 0.00034 0.03510 37 2PX -0.00008 0.00004 -0.00011 -0.00008 -0.00014 38 2PY -0.00005 -0.00007 0.00012 0.00009 -0.00011 39 2PZ 0.00013 -0.00012 -0.00003 0.00014 -0.00024 40 3S 0.00109 -0.00155 0.00938 0.00306 -0.00792 41 3PX 0.00017 -0.00023 0.00200 0.00042 0.00011 42 3PY -0.00018 0.00036 0.00026 -0.00049 0.00066 43 3PZ -0.00066 0.00121 -0.00507 -0.00137 0.00110 44 4XX -0.00012 0.00009 -0.00014 -0.00020 -0.00674 45 4YY -0.00005 0.00011 -0.00025 -0.00020 -0.00678 46 4ZZ -0.00008 0.00007 -0.00019 -0.00023 -0.00662 47 4XY 0.00003 -0.00005 0.00004 0.00002 0.00002 48 4XZ -0.00004 0.00002 0.00002 0.00003 -0.00010 49 4YZ 0.00004 0.00002 -0.00010 -0.00016 -0.00001 50 6 H 1S -0.00001 0.00001 0.00006 -0.00008 -0.00030 51 2S 0.00027 -0.00028 0.00097 0.00023 0.00137 52 7 C 1S 0.10660 -0.13829 0.69042 0.69204 -0.01379 53 2S 0.00520 -0.00696 0.03601 0.03470 -0.00088 54 2PX -0.00010 -0.00003 -0.00015 -0.00004 -0.00002 55 2PY -0.00007 -0.00006 0.00052 0.00013 -0.00007 56 2PZ 0.00007 0.00009 -0.00021 -0.00010 -0.00022 57 3S 0.00062 -0.00021 -0.02295 -0.01279 0.00250 58 3PX 0.00120 -0.00126 -0.00034 -0.00003 -0.00029 59 3PY 0.00040 -0.00037 -0.00687 -0.00117 0.00055 60 3PZ -0.00132 0.00138 -0.00022 0.00031 0.00130 61 4XX -0.00119 0.00140 -0.00590 -0.00636 0.00008 62 4YY -0.00101 0.00130 -0.00573 -0.00612 0.00013 63 4ZZ -0.00115 0.00133 -0.00580 -0.00615 -0.00004 64 4XY -0.00003 0.00001 0.00004 0.00003 0.00000 65 4XZ 0.00006 -0.00009 -0.00001 -0.00013 0.00003 66 4YZ 0.00007 -0.00007 0.00001 0.00008 -0.00003 67 8 H 1S -0.00011 0.00008 -0.00017 -0.00009 -0.00003 68 2S 0.00042 -0.00024 0.00027 0.00166 0.00004 69 9 C 1S 0.68869 0.69365 0.13950 -0.10656 0.00025 70 2S 0.03453 0.03546 0.00772 -0.00557 -0.00017 71 2PX -0.00008 -0.00014 0.00013 0.00006 -0.00002 72 2PY 0.00002 -0.00006 0.00008 -0.00001 0.00004 73 2PZ 0.00002 0.00002 -0.00002 -0.00008 -0.00010 74 3S -0.00965 -0.01806 -0.01290 0.00463 0.00051 75 3PX 0.00047 0.00111 0.00252 -0.00108 -0.00003 76 3PY -0.00106 0.00253 0.00159 0.00057 0.00004 77 3PZ -0.00031 -0.00046 -0.00312 0.00100 0.00041 78 4XX -0.00626 -0.00603 -0.00112 0.00082 -0.00004 79 4YY -0.00657 -0.00595 -0.00104 0.00087 -0.00005 80 4ZZ -0.00626 -0.00605 -0.00104 0.00076 -0.00004 81 4XY 0.00006 -0.00001 -0.00014 0.00012 -0.00001 82 4XZ 0.00008 0.00010 -0.00004 0.00007 -0.00006 83 4YZ -0.00004 0.00000 0.00013 -0.00011 0.00001 84 10 C 1S 0.69940 -0.68301 -0.13965 -0.10532 0.00025 85 2S 0.03508 -0.03492 -0.00773 -0.00551 -0.00017 86 2PX -0.00009 0.00014 -0.00013 0.00006 -0.00002 87 2PY -0.00002 -0.00006 0.00008 0.00001 -0.00004 88 2PZ 0.00002 -0.00002 0.00002 -0.00008 -0.00010 89 3S -0.00994 0.01791 0.01292 0.00454 0.00051 90 3PX 0.00049 -0.00111 -0.00253 -0.00106 -0.00003 91 3PY 0.00102 0.00255 0.00158 -0.00058 -0.00004 92 3PZ -0.00032 0.00046 0.00313 0.00098 0.00041 93 4XX -0.00635 0.00593 0.00112 0.00081 -0.00004 94 4YY -0.00666 0.00585 0.00104 0.00086 -0.00005 95 4ZZ -0.00635 0.00595 0.00104 0.00075 -0.00004 96 4XY -0.00006 -0.00001 -0.00015 -0.00012 0.00001 97 4XZ 0.00008 -0.00010 0.00004 0.00007 -0.00006 98 4YZ 0.00004 0.00000 0.00013 0.00011 -0.00001 99 11 H 1S -0.00009 0.00026 0.00025 -0.00007 0.00001 100 2S 0.00191 0.00212 0.00016 -0.00031 0.00023 101 12 H 1S -0.00012 -0.00015 -0.00041 -0.00011 -0.00005 102 2S 0.00183 -0.00184 -0.00030 -0.00017 -0.00015 103 13 H 1S -0.00009 -0.00026 -0.00025 -0.00007 0.00001 104 2S 0.00195 -0.00209 -0.00016 -0.00031 0.00023 105 14 H 1S -0.00012 0.00015 0.00041 -0.00011 -0.00005 106 2S 0.00180 0.00187 0.00030 -0.00017 -0.00015 107 15 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 108 2S -0.00007 0.00000 0.00000 0.00007 0.00000 109 2PX -0.00001 0.00000 0.00000 0.00009 -0.00002 110 2PY 0.00000 -0.00002 -0.00007 0.00000 0.00000 111 2PZ 0.00004 0.00000 0.00000 0.00004 -0.00011 112 3S 0.00025 0.00000 0.00000 -0.00014 0.00050 113 3PX 0.00007 0.00000 0.00000 -0.00014 0.00051 114 3PY 0.00000 0.00010 0.00034 0.00000 0.00000 115 3PZ -0.00023 0.00000 0.00000 -0.00047 0.00033 116 4XX -0.00001 0.00000 0.00000 0.00006 -0.00002 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 118 4ZZ -0.00003 0.00000 0.00000 0.00005 -0.00002 119 4XY 0.00000 0.00002 -0.00001 0.00000 0.00000 120 4XZ -0.00001 0.00000 0.00000 0.00001 -0.00004 121 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 122 16 C 1S 0.00001 0.00002 -0.00020 -0.00011 0.00001 123 2S -0.00010 0.00020 -0.00132 -0.00055 -0.00027 124 2PX -0.00012 0.00009 -0.00015 -0.00008 -0.00007 125 2PY 0.00004 -0.00006 0.00008 -0.00005 -0.00017 126 2PZ 0.00003 -0.00005 -0.00009 -0.00003 -0.00021 127 3S 0.00045 -0.00068 0.00976 0.00243 0.00078 128 3PX 0.00069 -0.00175 0.00018 0.00036 -0.00034 129 3PY -0.00016 0.00022 0.00200 -0.00061 0.00044 130 3PZ -0.00044 0.00128 0.00397 0.00080 0.00098 131 4XX -0.00009 0.00011 -0.00002 0.00000 -0.00015 132 4YY -0.00007 0.00013 -0.00026 -0.00014 -0.00014 133 4ZZ -0.00012 0.00011 -0.00021 -0.00011 -0.00016 134 4XY -0.00004 -0.00003 0.00004 -0.00006 0.00003 135 4XZ 0.00006 -0.00007 0.00000 0.00006 -0.00006 136 4YZ 0.00005 -0.00004 0.00001 -0.00008 -0.00006 137 17 C 1S 0.00001 -0.00002 0.00020 -0.00011 0.00001 138 2S -0.00010 -0.00020 0.00132 -0.00056 -0.00027 139 2PX -0.00011 -0.00009 0.00015 -0.00009 -0.00007 140 2PY -0.00003 -0.00006 0.00008 0.00005 0.00017 141 2PZ 0.00003 0.00005 0.00009 -0.00003 -0.00020 142 3S 0.00045 0.00069 -0.00975 0.00248 0.00074 143 3PX 0.00067 0.00176 -0.00018 0.00036 -0.00032 144 3PY 0.00016 0.00022 0.00200 0.00060 -0.00042 145 3PZ -0.00042 -0.00128 -0.00397 0.00083 0.00096 146 4XX -0.00009 -0.00011 0.00002 0.00000 -0.00015 147 4YY -0.00007 -0.00013 0.00025 -0.00015 -0.00014 148 4ZZ -0.00012 -0.00011 0.00021 -0.00011 -0.00015 149 4XY 0.00004 -0.00003 0.00004 0.00006 -0.00003 150 4XZ 0.00006 0.00007 0.00000 0.00006 -0.00005 151 4YZ -0.00005 -0.00004 0.00001 0.00008 0.00006 152 18 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 153 2S 0.00011 0.00000 0.00000 0.00027 -0.00018 154 19 H 1S -0.00006 0.00024 -0.00014 -0.00013 0.00008 155 2S -0.00057 0.00084 0.00058 -0.00022 0.00050 156 20 H 1S -0.00006 -0.00024 0.00014 -0.00013 0.00007 157 2S -0.00056 -0.00085 -0.00058 -0.00022 0.00048 158 21 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 159 2S -0.00007 0.00000 0.00000 -0.00017 0.00029 160 22 O 1S -0.00003 -0.00005 -0.00011 0.00006 0.00004 161 2S -0.00012 -0.00022 -0.00055 0.00027 0.00025 162 2PX -0.00001 -0.00001 -0.00006 0.00002 -0.00003 163 2PY 0.00000 0.00000 0.00002 -0.00002 -0.00003 164 2PZ 0.00000 0.00001 0.00001 -0.00004 -0.00003 165 3S 0.00062 0.00137 0.00363 -0.00150 -0.00143 166 3PX 0.00021 0.00035 0.00148 -0.00047 -0.00017 167 3PY -0.00010 -0.00014 -0.00052 0.00018 0.00052 168 3PZ -0.00012 -0.00028 -0.00047 0.00032 0.00010 169 4XX -0.00005 -0.00010 -0.00011 0.00011 0.00010 170 4YY -0.00008 -0.00015 -0.00031 0.00013 0.00000 171 4ZZ -0.00007 -0.00012 -0.00034 0.00020 0.00014 172 4XY -0.00004 -0.00004 -0.00008 0.00002 0.00003 173 4XZ -0.00003 -0.00003 -0.00004 0.00003 0.00003 174 4YZ 0.00002 0.00003 0.00002 0.00001 0.00000 175 23 O 1S -0.00003 0.00005 0.00011 0.00006 0.00004 176 2S -0.00013 0.00022 0.00055 0.00027 0.00025 177 2PX -0.00001 0.00001 0.00006 0.00002 -0.00003 178 2PY 0.00000 0.00000 0.00002 0.00002 0.00003 179 2PZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 180 3S 0.00064 -0.00136 -0.00364 -0.00148 -0.00145 181 3PX 0.00022 -0.00035 -0.00149 -0.00047 -0.00018 182 3PY 0.00011 -0.00014 -0.00052 -0.00018 -0.00052 183 3PZ -0.00013 0.00028 0.00047 0.00032 0.00011 184 4XX -0.00005 0.00010 0.00011 0.00011 0.00009 185 4YY -0.00008 0.00015 0.00032 0.00013 0.00000 186 4ZZ -0.00007 0.00012 0.00035 0.00020 0.00014 187 4XY 0.00004 -0.00004 -0.00008 -0.00002 -0.00003 188 4XZ -0.00003 0.00003 0.00004 0.00003 0.00003 189 4YZ -0.00002 0.00003 0.00002 -0.00001 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10211 -1.00639 -0.83059 -0.76108 1 1 C 1S -0.01345 -0.00220 -0.00284 -0.09083 0.01507 2 2S -0.00064 0.00217 0.00019 0.16945 -0.02977 3 2PX -0.00005 -0.00174 -0.00174 0.01465 -0.01410 4 2PY 0.00005 -0.00066 0.00046 -0.04658 0.00963 5 2PZ -0.00010 -0.00015 -0.00041 0.01668 -0.01498 6 3S 0.00374 0.00810 0.02417 0.13003 -0.01715 7 3PX -0.00002 -0.00079 -0.00466 0.00259 -0.00143 8 3PY -0.00115 -0.00311 -0.01141 -0.01294 -0.00027 9 3PZ 0.00114 -0.00202 0.00117 -0.00367 -0.00733 10 4XX 0.00013 0.00013 0.00000 -0.00594 0.00188 11 4YY 0.00002 -0.00037 -0.00083 0.00085 -0.00037 12 4ZZ -0.00013 -0.00034 -0.00064 -0.00009 -0.00054 13 4XY -0.00005 0.00009 0.00020 -0.00234 0.00106 14 4XZ 0.00006 -0.00003 -0.00010 -0.00570 0.00205 15 4YZ 0.00007 0.00001 -0.00014 -0.00228 0.00148 16 2 H 1S 0.00000 0.00048 0.00093 0.03694 -0.00501 17 2S 0.00002 0.00152 0.00347 0.00571 -0.00021 18 3 C 1S 0.70597 -0.00162 -0.00106 -0.09184 0.02764 19 2S 0.03582 0.00206 0.00130 0.17564 -0.05299 20 2PX -0.00008 -0.00094 -0.00080 0.01145 -0.00582 21 2PY -0.00029 -0.00019 0.00087 -0.02827 0.01095 22 2PZ -0.00031 -0.00123 -0.00064 -0.05057 0.00536 23 3S -0.01698 0.00147 -0.00885 0.10902 -0.03559 24 3PX -0.00026 -0.00114 -0.00281 -0.00083 -0.00033 25 3PY 0.00338 -0.00004 0.00000 -0.00133 0.00319 26 3PZ 0.00282 0.00032 0.00616 -0.00075 0.00016 27 4XX -0.00649 0.00009 0.00023 -0.00844 0.00268 28 4YY -0.00610 -0.00009 -0.00037 0.00290 -0.00093 29 4ZZ -0.00635 -0.00015 -0.00023 0.00103 0.00080 30 4XY -0.00004 0.00003 0.00002 -0.00046 0.00030 31 4XZ -0.00013 0.00023 0.00022 -0.00449 0.00189 32 4YZ -0.00013 -0.00005 -0.00009 -0.00012 -0.00017 33 4 H 1S -0.00023 0.00030 0.00023 0.03509 -0.01342 34 2S 0.00082 0.00016 -0.00072 0.00135 -0.00330 35 5 C 1S -0.69817 -0.00162 0.00106 -0.09184 0.02764 36 2S -0.03543 0.00206 -0.00129 0.17564 -0.05300 37 2PX 0.00008 -0.00094 0.00080 0.01145 -0.00582 38 2PY -0.00029 0.00019 0.00087 0.02828 -0.01094 39 2PZ 0.00030 -0.00123 0.00064 -0.05056 0.00537 40 3S 0.01689 0.00146 0.00885 0.10903 -0.03559 41 3PX 0.00026 -0.00114 0.00281 -0.00083 -0.00033 42 3PY 0.00339 0.00003 0.00000 0.00133 -0.00318 43 3PZ -0.00281 0.00032 -0.00616 -0.00076 0.00016 44 4XX 0.00642 0.00009 -0.00023 -0.00844 0.00268 45 4YY 0.00603 -0.00009 0.00037 0.00290 -0.00093 46 4ZZ 0.00627 -0.00015 0.00023 0.00103 0.00080 47 4XY -0.00004 -0.00003 0.00002 0.00046 -0.00030 48 4XZ 0.00013 0.00023 -0.00022 -0.00449 0.00189 49 4YZ -0.00013 0.00005 -0.00009 0.00012 0.00017 50 6 H 1S 0.00023 0.00030 -0.00023 0.03509 -0.01342 51 2S -0.00080 0.00016 0.00072 0.00135 -0.00329 52 7 C 1S 0.01331 -0.00220 0.00284 -0.09083 0.01507 53 2S 0.00063 0.00217 -0.00019 0.16945 -0.02978 54 2PX 0.00005 -0.00174 0.00174 0.01463 -0.01409 55 2PY 0.00005 0.00066 0.00046 0.04658 -0.00964 56 2PZ 0.00010 -0.00015 0.00041 0.01668 -0.01498 57 3S -0.00371 0.00811 -0.02416 0.13003 -0.01715 58 3PX 0.00002 -0.00079 0.00466 0.00259 -0.00143 59 3PY -0.00115 0.00311 -0.01141 0.01294 0.00028 60 3PZ -0.00113 -0.00202 -0.00117 -0.00367 -0.00733 61 4XX -0.00013 0.00013 0.00000 -0.00594 0.00188 62 4YY -0.00002 -0.00037 0.00083 0.00085 -0.00037 63 4ZZ 0.00013 -0.00034 0.00064 -0.00009 -0.00054 64 4XY -0.00005 -0.00009 0.00020 0.00234 -0.00106 65 4XZ -0.00006 -0.00003 0.00010 -0.00570 0.00205 66 4YZ 0.00007 -0.00001 -0.00014 0.00227 -0.00148 67 8 H 1S 0.00000 0.00048 -0.00093 0.03694 -0.00501 68 2S -0.00002 0.00152 -0.00347 0.00571 -0.00021 69 9 C 1S 0.00018 -0.00040 -0.00005 -0.08489 0.01846 70 2S -0.00018 0.00221 0.00292 0.15996 -0.03377 71 2PX 0.00002 -0.00109 -0.00093 -0.02348 -0.00351 72 2PY -0.00003 -0.00046 0.00039 -0.01949 0.00479 73 2PZ -0.00008 0.00003 -0.00028 0.02743 -0.00888 74 3S 0.00038 -0.00405 -0.01573 0.11480 -0.03571 75 3PX 0.00003 0.00390 0.00930 -0.00065 0.00035 76 3PY -0.00019 0.00020 0.00659 -0.00433 -0.00036 77 3PZ 0.00036 -0.00046 -0.00061 0.00303 -0.00253 78 4XX -0.00003 0.00020 0.00022 -0.00109 0.00101 79 4YY -0.00004 0.00035 0.00009 0.00166 -0.00025 80 4ZZ -0.00003 0.00026 0.00026 -0.00009 0.00003 81 4XY 0.00000 0.00015 -0.00021 -0.00007 0.00015 82 4XZ -0.00004 0.00011 0.00020 -0.00254 0.00072 83 4YZ -0.00005 0.00008 0.00013 0.00008 0.00002 84 10 C 1S -0.00018 -0.00040 0.00004 -0.08489 0.01847 85 2S 0.00018 0.00221 -0.00292 0.15996 -0.03377 86 2PX -0.00002 -0.00109 0.00093 -0.02348 -0.00351 87 2PY -0.00003 0.00046 0.00039 0.01948 -0.00479 88 2PZ 0.00008 0.00003 0.00028 0.02744 -0.00889 89 3S -0.00038 -0.00406 0.01572 0.11480 -0.03571 90 3PX -0.00003 0.00390 -0.00929 -0.00065 0.00035 91 3PY -0.00019 -0.00020 0.00659 0.00433 0.00036 92 3PZ -0.00036 -0.00046 0.00061 0.00303 -0.00252 93 4XX 0.00003 0.00020 -0.00022 -0.00109 0.00101 94 4YY 0.00004 0.00035 -0.00009 0.00166 -0.00025 95 4ZZ 0.00003 0.00026 -0.00026 -0.00009 0.00003 96 4XY 0.00000 -0.00015 -0.00021 0.00007 -0.00015 97 4XZ 0.00004 0.00011 -0.00020 -0.00254 0.00072 98 4YZ -0.00005 -0.00008 0.00013 -0.00008 -0.00002 99 11 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00618 100 2S 0.00024 0.00037 0.00023 0.00578 0.00201 101 12 H 1S 0.00006 0.00003 0.00006 0.04104 -0.01213 102 2S 0.00009 -0.00141 0.00301 0.00393 -0.00229 103 13 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00617 104 2S -0.00023 0.00037 -0.00023 0.00578 0.00201 105 14 H 1S -0.00006 0.00003 -0.00006 0.04104 -0.01213 106 2S -0.00009 -0.00141 -0.00301 0.00393 -0.00228 107 15 C 1S 0.00000 -0.08379 -0.00001 0.01970 0.11338 108 2S 0.00000 0.16132 0.00002 -0.04074 -0.23760 109 2PX 0.00000 0.07992 0.00000 -0.00553 0.00194 110 2PY 0.00001 -0.00005 0.12925 0.00000 0.00003 111 2PZ 0.00000 -0.03325 0.00000 0.00180 -0.01813 112 3S 0.00000 0.02818 0.00000 -0.02453 -0.16897 113 3PX 0.00000 -0.01394 0.00000 0.00165 0.01305 114 3PY -0.00014 0.00000 0.00704 0.00000 0.00000 115 3PZ 0.00000 0.00245 0.00000 0.00090 -0.00529 116 4XX 0.00000 0.00386 0.00000 0.00089 0.00639 117 4YY 0.00000 0.00729 0.00000 -0.00134 -0.00340 118 4ZZ 0.00000 -0.00723 0.00000 0.00095 0.00332 119 4XY -0.00001 -0.00001 0.02358 0.00000 0.00000 120 4XZ 0.00000 -0.00741 0.00000 0.00020 -0.00307 121 4YZ -0.00003 0.00000 -0.00926 0.00000 0.00000 122 16 C 1S 0.00004 -0.05691 0.04428 -0.02681 -0.12478 123 2S 0.00045 0.10586 -0.08755 0.05410 0.25051 124 2PX 0.00004 -0.06059 0.06090 0.01601 -0.01405 125 2PY -0.00002 0.00988 0.04420 0.01434 0.07148 126 2PZ 0.00021 0.04383 -0.04509 0.00182 -0.00955 127 3S -0.00395 0.03633 0.01200 0.03268 0.17750 128 3PX 0.00118 0.00348 -0.02171 0.00392 0.00558 129 3PY -0.00190 -0.00076 0.01849 0.00248 0.00957 130 3PZ -0.00245 -0.00645 0.03019 -0.00114 -0.00914 131 4XX 0.00009 0.00423 -0.00653 -0.00158 -0.01043 132 4YY 0.00008 -0.00144 0.00863 0.00141 0.00622 133 4ZZ 0.00014 -0.00125 -0.00163 -0.00085 -0.00708 134 4XY -0.00005 0.00187 -0.00593 -0.00004 -0.00010 135 4XZ 0.00010 -0.01134 0.01154 0.00049 -0.00503 136 4YZ -0.00004 -0.00107 0.00373 0.00095 0.00227 137 17 C 1S -0.00004 -0.05688 -0.04432 -0.02680 -0.12476 138 2S -0.00045 0.10582 0.08762 0.05409 0.25047 139 2PX -0.00004 -0.06056 -0.06093 0.01602 -0.01404 140 2PY -0.00002 -0.00990 0.04420 -0.01434 -0.07151 141 2PZ -0.00021 0.04380 0.04511 0.00181 -0.00958 142 3S 0.00396 0.03634 -0.01197 0.03269 0.17749 143 3PX -0.00118 0.00347 0.02171 0.00391 0.00558 144 3PY -0.00190 0.00075 0.01849 -0.00248 -0.00958 145 3PZ 0.00246 -0.00644 -0.03019 -0.00113 -0.00913 146 4XX -0.00010 0.00423 0.00654 -0.00158 -0.01043 147 4YY -0.00009 -0.00144 -0.00863 0.00141 0.00622 148 4ZZ -0.00014 -0.00125 0.00163 -0.00085 -0.00708 149 4XY -0.00005 -0.00187 -0.00593 0.00004 0.00010 150 4XZ -0.00010 -0.01133 -0.01154 0.00050 -0.00502 151 4YZ -0.00003 0.00107 0.00373 -0.00095 -0.00227 152 18 H 1S 0.00000 0.02480 0.00001 -0.01054 -0.07838 153 2S 0.00000 0.00200 0.00000 -0.00171 -0.01785 154 19 H 1S -0.00014 0.01240 -0.01388 0.01617 0.06954 155 2S -0.00107 -0.00543 0.01045 0.00404 0.01113 156 20 H 1S 0.00014 0.01240 0.01389 0.01617 0.06953 157 2S 0.00108 -0.00543 -0.01045 0.00405 0.01114 158 21 H 1S 0.00000 0.02521 0.00000 -0.00996 -0.06748 159 2S 0.00000 -0.00135 0.00000 -0.00091 -0.01199 160 22 O 1S 0.00001 -0.13065 -0.15228 0.00875 0.01668 161 2S 0.00011 0.28283 0.33397 -0.02046 -0.03955 162 2PX -0.00005 0.01172 0.01915 0.02293 0.13338 163 2PY 0.00003 -0.08695 -0.06065 0.00894 0.03454 164 2PZ -0.00005 -0.02449 -0.03111 -0.00869 -0.08489 165 3S -0.00136 0.28626 0.36000 -0.02063 -0.04329 166 3PX -0.00044 0.00339 0.01862 0.01058 0.06053 167 3PY 0.00022 -0.05250 -0.03655 0.00389 0.01469 168 3PZ 0.00039 -0.01122 -0.02090 -0.00435 -0.03984 169 4XX -0.00007 -0.00064 0.00054 0.00086 0.00155 170 4YY -0.00001 0.00724 -0.00070 -0.00121 -0.00572 171 4ZZ -0.00001 -0.00547 -0.00450 0.00058 0.00332 172 4XY 0.00003 0.00207 -0.00029 -0.00232 -0.01288 173 4XZ 0.00001 -0.00669 -0.00750 -0.00055 -0.00490 174 4YZ -0.00004 0.00204 0.00256 0.00086 0.00751 175 23 O 1S -0.00001 -0.13074 0.15221 0.00874 0.01667 176 2S -0.00011 0.28301 -0.33381 -0.02045 -0.03953 177 2PX 0.00005 0.01171 -0.01912 0.02294 0.13345 178 2PY 0.00003 0.08700 -0.06061 -0.00894 -0.03455 179 2PZ 0.00005 -0.02450 0.03109 -0.00870 -0.08493 180 3S 0.00134 0.28644 -0.35983 -0.02061 -0.04325 181 3PX 0.00044 0.00340 -0.01861 0.01059 0.06056 182 3PY 0.00022 0.05252 -0.03651 -0.00389 -0.01469 183 3PZ -0.00039 -0.01123 0.02089 -0.00436 -0.03986 184 4XX 0.00007 -0.00064 -0.00054 0.00086 0.00155 185 4YY 0.00001 0.00723 0.00071 -0.00121 -0.00572 186 4ZZ 0.00001 -0.00547 0.00450 0.00058 0.00332 187 4XY 0.00003 -0.00207 -0.00029 0.00232 0.01288 188 4XZ -0.00001 -0.00670 0.00750 -0.00055 -0.00490 189 4YZ -0.00004 -0.00204 0.00256 -0.00086 -0.00751 16 17 18 19 20 O O O O O Eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60783 -0.60673 1 1 C 1S 0.01112 0.12383 -0.00143 -0.02153 0.01647 2 2S -0.02089 -0.24000 0.00194 0.04470 -0.03331 3 2PX 0.05209 -0.01856 -0.00996 -0.01826 0.08354 4 2PY 0.01251 0.00644 -0.00241 -0.00633 0.00164 5 2PZ -0.09373 -0.01781 -0.00585 0.08497 -0.12337 6 3S -0.02239 -0.20502 0.00935 0.04174 -0.03894 7 3PX 0.00829 -0.00453 -0.00047 -0.00320 0.02179 8 3PY 0.00893 0.00113 -0.00472 0.00027 0.00144 9 3PZ -0.01618 0.00331 -0.00342 0.02843 -0.02663 10 4XX 0.00488 0.00729 -0.00114 -0.00472 0.00493 11 4YY -0.00068 0.00066 0.00007 0.00062 -0.00076 12 4ZZ -0.00140 0.00084 -0.00008 0.00136 -0.00139 13 4XY -0.00412 0.00285 0.00111 0.00093 -0.00272 14 4XZ -0.00257 0.00642 0.00095 -0.00053 -0.00399 15 4YZ 0.00795 0.00210 0.00051 -0.00339 0.00514 16 2 H 1S -0.00368 -0.07761 0.00070 0.01230 -0.01471 17 2S -0.00328 -0.01834 -0.00130 0.00158 -0.00671 18 3 C 1S 0.10624 0.06309 0.00400 -0.04902 0.06513 19 2S -0.20696 -0.12602 -0.00651 0.09962 -0.13334 20 2PX 0.01158 -0.01279 -0.00191 0.00070 0.01191 21 2PY 0.05074 -0.07623 0.00059 0.06282 -0.08414 22 2PZ 0.00458 0.05687 -0.00505 -0.01338 0.01729 23 3S -0.14962 -0.07283 -0.00993 0.07561 -0.09763 24 3PX 0.00587 0.00393 -0.00028 -0.00558 0.00887 25 3PY 0.00539 -0.02419 0.00029 0.01645 -0.03200 26 3PZ -0.00675 -0.00813 0.00103 0.01122 -0.01438 27 4XX 0.00960 0.00421 0.00026 -0.00314 0.00405 28 4YY -0.00497 0.00622 0.00001 -0.00457 0.00595 29 4ZZ 0.00307 -0.00540 0.00065 0.00169 -0.00264 30 4XY 0.00112 -0.00055 0.00029 -0.00067 0.00208 31 4XZ 0.00307 0.00449 0.00056 -0.00309 0.00267 32 4YZ -0.00148 0.00491 0.00012 -0.00014 0.00035 33 4 H 1S -0.06029 -0.03698 -0.00390 0.04684 -0.06484 34 2S -0.01165 -0.00208 -0.00250 0.01560 -0.01986 35 5 C 1S 0.10624 -0.06310 0.00399 0.04901 -0.06513 36 2S -0.20695 0.12604 -0.00650 -0.09959 0.13335 37 2PX 0.01158 0.01281 -0.00190 -0.00072 -0.01189 38 2PY -0.05074 -0.07622 -0.00059 0.06285 -0.08414 39 2PZ 0.00457 -0.05688 -0.00505 0.01341 -0.01730 40 3S -0.14961 0.07285 -0.00991 -0.07559 0.09764 41 3PX 0.00587 -0.00392 -0.00028 0.00558 -0.00886 42 3PY -0.00539 -0.02419 -0.00029 0.01646 -0.03200 43 3PZ -0.00676 0.00813 0.00103 -0.01121 0.01438 44 4XX 0.00960 -0.00422 0.00026 0.00314 -0.00405 45 4YY -0.00497 -0.00622 0.00001 0.00457 -0.00595 46 4ZZ 0.00307 0.00540 0.00065 -0.00169 0.00264 47 4XY -0.00112 -0.00055 -0.00029 -0.00067 0.00208 48 4XZ 0.00307 -0.00449 0.00056 0.00309 -0.00267 49 4YZ 0.00148 0.00491 -0.00012 -0.00014 0.00035 50 6 H 1S -0.06029 0.03699 -0.00390 -0.04683 0.06484 51 2S -0.01165 0.00209 -0.00250 -0.01560 0.01986 52 7 C 1S 0.01110 -0.12384 -0.00143 0.02155 -0.01646 53 2S -0.02087 0.24001 0.00196 -0.04474 0.03328 54 2PX 0.05209 0.01855 -0.00995 0.01826 -0.08353 55 2PY -0.01249 0.00644 0.00241 -0.00629 0.00162 56 2PZ -0.09374 0.01781 -0.00585 -0.08497 0.12338 57 3S -0.02238 0.20502 0.00935 -0.04177 0.03892 58 3PX 0.00829 0.00453 -0.00047 0.00320 -0.02179 59 3PY -0.00893 0.00114 0.00471 0.00028 0.00144 60 3PZ -0.01618 -0.00331 -0.00342 -0.02843 0.02664 61 4XX 0.00488 -0.00730 -0.00114 0.00472 -0.00492 62 4YY -0.00068 -0.00066 0.00007 -0.00062 0.00076 63 4ZZ -0.00140 -0.00084 -0.00008 -0.00136 0.00139 64 4XY 0.00412 0.00285 -0.00111 0.00093 -0.00272 65 4XZ -0.00257 -0.00642 0.00095 0.00053 0.00399 66 4YZ -0.00795 0.00210 -0.00051 -0.00339 0.00515 67 8 H 1S -0.00368 0.07762 0.00070 -0.01233 0.01469 68 2S -0.00328 0.01834 -0.00130 -0.00159 0.00671 69 9 C 1S -0.11054 0.06890 0.01226 0.03401 -0.09280 70 2S 0.21311 -0.13380 -0.02383 -0.07016 0.18763 71 2PX 0.01341 0.02895 -0.01597 -0.00127 0.01618 72 2PY -0.03718 -0.06701 0.00485 -0.03476 0.09414 73 2PZ -0.01863 -0.03269 -0.00231 0.01863 -0.01648 74 3S 0.18636 -0.10959 -0.02842 -0.06008 0.18460 75 3PX 0.00303 0.00106 -0.00732 -0.00242 0.00798 76 3PY -0.00610 -0.01619 -0.00043 -0.01322 0.03911 77 3PZ -0.00681 -0.00447 -0.00204 0.00850 -0.01278 78 4XX -0.00239 -0.00240 0.00072 -0.00104 0.00228 79 4YY 0.00372 0.00769 -0.00059 0.00382 -0.01030 80 4ZZ -0.00301 -0.00347 0.00014 -0.00024 0.00213 81 4XY 0.00093 0.00241 -0.00011 -0.00032 0.00186 82 4XZ 0.00305 0.00336 -0.00019 -0.00218 0.00332 83 4YZ -0.00125 -0.00256 0.00009 0.00182 -0.00214 84 10 C 1S -0.11055 -0.06889 0.01225 -0.03402 0.09279 85 2S 0.21313 0.13377 -0.02381 0.07017 -0.18762 86 2PX 0.01340 -0.02894 -0.01597 0.00128 -0.01617 87 2PY 0.03717 -0.06703 -0.00486 -0.03475 0.09415 88 2PZ -0.01862 0.03267 -0.00231 -0.01866 0.01650 89 3S 0.18639 0.10957 -0.02839 0.06009 -0.18459 90 3PX 0.00303 -0.00106 -0.00733 0.00242 -0.00798 91 3PY 0.00610 -0.01619 0.00043 -0.01322 0.03911 92 3PZ -0.00680 0.00447 -0.00204 -0.00851 0.01279 93 4XX -0.00239 0.00240 0.00072 0.00104 -0.00228 94 4YY 0.00371 -0.00769 -0.00059 -0.00382 0.01030 95 4ZZ -0.00301 0.00347 0.00014 0.00024 -0.00213 96 4XY -0.00093 0.00241 0.00011 -0.00033 0.00186 97 4XZ 0.00305 -0.00336 -0.00019 0.00218 -0.00332 98 4YZ 0.00125 -0.00256 -0.00009 0.00182 -0.00213 99 11 H 1S 0.07127 -0.04460 -0.00442 -0.04126 0.09001 100 2S 0.01671 -0.01068 0.00244 -0.01937 0.03171 101 12 H 1S 0.06862 0.04510 -0.01415 0.02952 -0.08849 102 2S 0.01635 0.00859 -0.00340 0.01132 -0.03284 103 13 H 1S 0.07128 0.04460 -0.00441 0.04127 -0.09000 104 2S 0.01671 0.01068 0.00244 0.01937 -0.03170 105 14 H 1S 0.06861 -0.04510 -0.01416 -0.02952 0.08849 106 2S 0.01635 -0.00859 -0.00340 -0.01131 0.03284 107 15 C 1S -0.00899 0.00000 -0.12550 -0.00004 -0.00002 108 2S 0.01866 0.00000 0.26475 0.00008 0.00005 109 2PX -0.00189 0.00000 -0.08976 -0.00006 -0.00003 110 2PY 0.00000 0.02033 -0.00005 0.19013 0.10943 111 2PZ -0.00114 0.00000 0.02924 0.00003 0.00001 112 3S 0.01546 0.00000 0.24905 0.00009 0.00005 113 3PX -0.00179 0.00000 -0.03688 -0.00002 -0.00001 114 3PY 0.00000 0.00352 -0.00001 0.04980 0.02959 115 3PZ -0.00125 0.00000 0.00540 0.00001 0.00000 116 4XX -0.00069 0.00000 -0.00320 0.00000 0.00000 117 4YY 0.00018 0.00000 -0.01318 -0.00001 0.00000 118 4ZZ -0.00018 0.00000 0.00619 0.00001 0.00000 119 4XY 0.00000 0.00231 0.00000 0.01677 0.00949 120 4XZ -0.00006 0.00000 0.00307 0.00000 0.00000 121 4YZ 0.00000 -0.00097 0.00000 -0.00342 -0.00234 122 16 C 1S 0.00173 -0.01291 -0.06740 -0.08852 -0.04521 123 2S -0.00362 0.02431 0.13618 0.18294 0.09174 124 2PX 0.00412 0.01291 0.08222 -0.01892 -0.01236 125 2PY -0.00113 -0.01632 0.14874 -0.12237 -0.06205 126 2PZ -0.00959 0.00039 -0.09436 -0.01959 0.00089 127 3S -0.00388 0.03256 0.12081 0.17168 0.10227 128 3PX 0.00273 0.00414 0.02110 0.01079 -0.00583 129 3PY 0.00055 0.00231 0.02742 -0.02800 -0.01138 130 3PZ -0.00227 0.00542 -0.02663 -0.01794 0.00338 131 4XX 0.00085 -0.00050 -0.01164 -0.00357 -0.00224 132 4YY -0.00005 -0.00106 0.00676 -0.00670 -0.00341 133 4ZZ -0.00072 -0.00001 -0.00619 0.00037 0.00094 134 4XY -0.00031 -0.00114 -0.00834 0.00290 0.00204 135 4XZ -0.00024 0.00031 0.00654 -0.00766 -0.00385 136 4YZ 0.00009 0.00037 0.00738 0.00400 0.00081 137 17 C 1S 0.00173 0.01291 -0.06745 0.08851 0.04520 138 2S -0.00362 -0.02431 0.13629 -0.18292 -0.09172 139 2PX 0.00412 -0.01292 0.08219 0.01895 0.01238 140 2PY 0.00113 -0.01631 -0.14867 -0.12239 -0.06207 141 2PZ -0.00959 -0.00039 -0.09438 0.01957 -0.00092 142 3S -0.00388 -0.03256 0.12091 -0.17166 -0.10225 143 3PX 0.00273 -0.00415 0.02110 -0.01079 0.00583 144 3PY -0.00055 0.00231 -0.02741 -0.02800 -0.01138 145 3PZ -0.00227 -0.00542 -0.02663 0.01793 -0.00338 146 4XX 0.00085 0.00050 -0.01164 0.00357 0.00224 147 4YY -0.00005 0.00106 0.00675 0.00670 0.00341 148 4ZZ -0.00072 0.00001 -0.00619 -0.00038 -0.00094 149 4XY 0.00031 -0.00114 0.00834 0.00290 0.00204 150 4XZ -0.00024 -0.00031 0.00653 0.00766 0.00385 151 4YZ -0.00009 0.00037 -0.00738 0.00400 0.00081 152 18 H 1S 0.00563 0.00000 0.11790 0.00005 0.00003 153 2S 0.00069 0.00000 0.03920 0.00002 0.00001 154 19 H 1S 0.00350 0.01587 0.05605 0.11129 0.04990 155 2S 0.00438 0.00904 0.01646 0.04726 0.01862 156 20 H 1S 0.00350 -0.01587 0.05611 -0.11127 -0.04988 157 2S 0.00438 -0.00904 0.01648 -0.04725 -0.01862 158 21 H 1S 0.00636 0.00000 0.11738 0.00004 0.00003 159 2S 0.00074 0.00000 0.03372 0.00002 0.00001 160 22 O 1S -0.00040 -0.00740 0.06977 -0.02359 -0.01394 161 2S 0.00086 0.01625 -0.16286 0.05577 0.03087 162 2PX -0.01218 -0.01777 -0.10117 -0.18233 -0.10774 163 2PY -0.00340 -0.00706 -0.08528 -0.05065 -0.02970 164 2PZ 0.00147 0.00513 0.04040 0.12283 0.06226 165 3S 0.00176 0.02376 -0.21443 0.06838 0.05041 166 3PX -0.00513 -0.00621 -0.04071 -0.08541 -0.04750 167 3PY -0.00170 -0.00426 -0.04644 -0.02020 -0.01417 168 3PZ -0.00045 0.00186 0.01492 0.05997 0.02648 169 4XX -0.00036 -0.00108 0.00066 -0.00272 -0.00228 170 4YY 0.00037 0.00002 0.00964 0.00354 0.00127 171 4ZZ -0.00016 -0.00089 -0.00013 -0.00462 -0.00294 172 4XY 0.00100 0.00056 0.00459 0.00756 0.00418 173 4XZ -0.00018 0.00028 -0.00005 0.00574 0.00246 174 4YZ -0.00006 -0.00012 0.00058 -0.00441 -0.00207 175 23 O 1S -0.00040 0.00740 0.06976 0.02362 0.01396 176 2S 0.00085 -0.01624 -0.16284 -0.05583 -0.03090 177 2PX -0.01219 0.01778 -0.10129 0.18230 0.10772 178 2PY 0.00340 -0.00707 0.08532 -0.05061 -0.02968 179 2PZ 0.00147 -0.00514 0.04048 -0.12282 -0.06226 180 3S 0.00175 -0.02375 -0.21440 -0.06845 -0.05046 181 3PX -0.00513 0.00621 -0.04076 0.08539 0.04749 182 3PY 0.00170 -0.00426 0.04646 -0.02017 -0.01416 183 3PZ -0.00045 -0.00186 0.01496 -0.05997 -0.02648 184 4XX -0.00036 0.00108 0.00066 0.00272 0.00228 185 4YY 0.00037 -0.00002 0.00964 -0.00354 -0.00126 186 4ZZ -0.00016 0.00088 -0.00013 0.00462 0.00294 187 4XY -0.00100 0.00056 -0.00459 0.00756 0.00418 188 4XZ -0.00018 -0.00028 -0.00005 -0.00573 -0.00246 189 4YZ 0.00006 -0.00012 -0.00058 -0.00441 -0.00207 21 22 23 24 25 O O O O O Eigenvalues -- -0.58530 -0.52880 -0.50068 -0.49470 -0.47084 1 1 C 1S -0.10191 0.01258 0.00927 0.00853 0.05986 2 2S 0.20613 -0.02571 -0.01813 -0.01987 -0.12490 3 2PX -0.00490 -0.01669 -0.03677 0.02446 0.01423 4 2PY 0.07417 0.02938 0.01519 -0.20213 -0.11460 5 2PZ -0.00522 -0.01584 -0.02814 0.00685 0.07697 6 3S 0.19024 -0.02821 -0.02650 -0.02165 -0.13289 7 3PX -0.00390 -0.01204 -0.01482 0.00525 0.00405 8 3PY 0.03168 0.01519 0.01005 -0.08185 -0.04979 9 3PZ -0.01128 -0.00518 -0.00891 -0.00107 0.04248 10 4XX -0.00824 0.00105 0.00208 0.00014 0.00658 11 4YY 0.00398 -0.00035 0.00028 -0.00246 -0.01070 12 4ZZ -0.00814 0.00227 0.00144 -0.00172 0.01136 13 4XY -0.00177 0.00014 0.00179 -0.00068 0.00208 14 4XZ 0.00022 0.00117 0.00057 0.00175 -0.00372 15 4YZ 0.00058 0.00018 0.00157 -0.00197 -0.00131 16 2 H 1S 0.11594 0.00615 0.00299 -0.11394 -0.12717 17 2S 0.05033 0.00714 0.00329 -0.06907 -0.07882 18 3 C 1S 0.05845 -0.01090 0.00236 0.00660 -0.06596 19 2S -0.11866 0.02266 -0.00934 -0.01361 0.13624 20 2PX 0.03661 -0.02238 -0.04192 0.07607 -0.03239 21 2PY 0.13441 -0.00830 0.00179 -0.11881 0.07720 22 2PZ -0.11859 0.05577 0.02865 -0.16569 0.08022 23 3S -0.10308 0.02504 0.00648 -0.02697 0.13748 24 3PX 0.01229 -0.00563 -0.02134 0.02403 -0.01681 25 3PY 0.03057 -0.00052 -0.00090 -0.03598 0.02318 26 3PZ -0.03833 0.01641 0.00087 -0.05351 0.04403 27 4XX 0.00366 -0.00084 0.00057 -0.00135 -0.00217 28 4YY -0.00402 0.00138 -0.00071 -0.00242 -0.00884 29 4ZZ 0.00655 -0.00074 0.00002 -0.00106 0.00152 30 4XY 0.00205 -0.00071 0.00017 0.00033 -0.00428 31 4XZ 0.00165 -0.00084 0.00177 0.00235 -0.00539 32 4YZ -0.00623 0.00036 0.00056 0.00215 0.01050 33 4 H 1S -0.06479 0.03302 0.01745 -0.11824 0.12807 34 2S -0.02650 0.02056 0.01778 -0.07924 0.07733 35 5 C 1S 0.05846 -0.01090 0.00234 0.00660 0.06596 36 2S -0.11866 0.02268 -0.00931 -0.01361 -0.13624 37 2PX 0.03664 -0.02238 -0.04192 0.07605 0.03237 38 2PY -0.13438 0.00828 -0.00182 0.11885 0.07722 39 2PZ -0.11862 0.05578 0.02866 -0.16568 -0.08019 40 3S -0.10307 0.02505 0.00650 -0.02696 -0.13748 41 3PX 0.01230 -0.00564 -0.02134 0.02402 0.01681 42 3PY -0.03056 0.00051 0.00088 0.03599 0.02319 43 3PZ -0.03834 0.01642 0.00088 -0.05351 -0.04403 44 4XX 0.00366 -0.00084 0.00057 -0.00135 0.00217 45 4YY -0.00402 0.00138 -0.00072 -0.00242 0.00884 46 4ZZ 0.00655 -0.00074 0.00002 -0.00106 -0.00152 47 4XY -0.00205 0.00071 -0.00017 -0.00033 -0.00428 48 4XZ 0.00165 -0.00084 0.00177 0.00235 0.00539 49 4YZ 0.00623 -0.00036 -0.00056 -0.00215 0.01050 50 6 H 1S -0.06479 0.03303 0.01748 -0.11825 -0.12807 51 2S -0.02650 0.02057 0.01779 -0.07924 -0.07732 52 7 C 1S -0.10190 0.01259 0.00928 0.00853 -0.05985 53 2S 0.20613 -0.02572 -0.01816 -0.01987 0.12489 54 2PX -0.00490 -0.01669 -0.03677 0.02443 -0.01419 55 2PY -0.07417 -0.02937 -0.01518 0.20214 -0.11461 56 2PZ -0.00523 -0.01583 -0.02811 0.00688 -0.07699 57 3S 0.19022 -0.02822 -0.02651 -0.02164 0.13288 58 3PX -0.00390 -0.01203 -0.01482 0.00524 -0.00404 59 3PY -0.03169 -0.01518 -0.01004 0.08185 -0.04979 60 3PZ -0.01129 -0.00518 -0.00890 -0.00106 -0.04248 61 4XX -0.00824 0.00105 0.00208 0.00014 -0.00658 62 4YY 0.00398 -0.00035 0.00028 -0.00246 0.01070 63 4ZZ -0.00814 0.00227 0.00144 -0.00172 -0.01136 64 4XY 0.00177 -0.00014 -0.00179 0.00068 0.00208 65 4XZ 0.00022 0.00117 0.00057 0.00175 0.00372 66 4YZ -0.00057 -0.00018 -0.00157 0.00197 -0.00131 67 8 H 1S 0.11594 0.00614 0.00297 -0.11394 0.12718 68 2S 0.05033 0.00713 0.00328 -0.06907 0.07882 69 9 C 1S 0.04069 -0.00054 -0.00046 0.00254 -0.04567 70 2S -0.08231 0.00016 0.00104 -0.00468 0.09251 71 2PX -0.08042 -0.00160 -0.02419 -0.06513 0.09594 72 2PY 0.07814 0.00870 0.00000 -0.09213 0.03431 73 2PZ 0.07205 -0.04598 -0.05552 0.09592 -0.05649 74 3S -0.08200 0.00458 0.00439 -0.01097 0.12495 75 3PX -0.02709 -0.00453 -0.01239 -0.02437 0.04124 76 3PY 0.02369 0.00288 0.00029 -0.03841 0.01622 77 3PZ 0.02414 -0.01340 -0.02141 0.03974 -0.02434 78 4XX 0.00245 -0.00037 -0.00037 -0.00148 0.00161 79 4YY -0.00227 -0.00009 0.00018 -0.00060 -0.00757 80 4ZZ 0.00247 0.00067 0.00084 -0.00205 0.00237 81 4XY -0.00348 -0.00053 -0.00023 0.00268 0.00844 82 4XZ -0.00679 0.00193 0.00111 -0.00538 0.00582 83 4YZ 0.00369 -0.00018 -0.00057 -0.00210 -0.00562 84 10 C 1S 0.04070 -0.00055 -0.00047 0.00253 0.04568 85 2S -0.08232 0.00016 0.00105 -0.00467 -0.09251 86 2PX -0.08041 -0.00160 -0.02419 -0.06514 -0.09587 87 2PY -0.07816 -0.00868 0.00002 0.09210 0.03427 88 2PZ 0.07204 -0.04599 -0.05552 0.09594 0.05658 89 3S -0.08200 0.00458 0.00440 -0.01097 -0.12495 90 3PX -0.02709 -0.00453 -0.01239 -0.02438 -0.04121 91 3PY -0.02369 -0.00287 -0.00028 0.03840 0.01620 92 3PZ 0.02413 -0.01340 -0.02141 0.03974 0.02438 93 4XX 0.00245 -0.00037 -0.00037 -0.00149 -0.00162 94 4YY -0.00226 -0.00009 0.00018 -0.00060 0.00757 95 4ZZ 0.00247 0.00067 0.00084 -0.00205 -0.00237 96 4XY 0.00348 0.00053 0.00023 -0.00268 0.00844 97 4XZ -0.00679 0.00193 0.00111 -0.00538 -0.00581 98 4YZ -0.00370 0.00018 0.00057 0.00210 -0.00562 99 11 H 1S -0.04273 0.02718 0.03102 -0.06042 0.06685 100 2S -0.02045 0.02295 0.02210 -0.03982 0.03627 101 12 H 1S -0.04629 -0.00434 -0.01783 -0.03887 -0.08953 102 2S -0.02120 -0.00130 -0.01088 -0.02751 -0.05309 103 13 H 1S -0.04273 0.02718 0.03103 -0.06040 -0.06688 104 2S -0.02045 0.02295 0.02211 -0.03981 -0.03629 105 14 H 1S -0.04628 -0.00435 -0.01784 -0.03885 0.08956 106 2S -0.02120 -0.00131 -0.01089 -0.02751 0.05312 107 15 C 1S -0.00170 -0.00799 0.00618 0.00293 0.00001 108 2S 0.00472 0.01624 -0.01173 -0.00568 -0.00002 109 2PX -0.01517 -0.20375 0.11752 -0.04165 0.00007 110 2PY 0.00002 -0.00004 0.00001 -0.00001 -0.09021 111 2PZ 0.01695 0.04301 0.34140 0.05956 0.00002 112 3S 0.00453 0.03586 -0.02024 -0.00546 -0.00003 113 3PX -0.00585 -0.06426 0.04593 -0.01736 0.00003 114 3PY 0.00000 -0.00002 0.00000 -0.00001 -0.03622 115 3PZ 0.00686 0.01507 0.14607 0.02862 0.00001 116 4XX -0.00153 -0.01015 -0.00514 -0.00337 0.00000 117 4YY 0.00064 -0.00082 0.00163 0.00071 0.00001 118 4ZZ 0.00033 0.00859 0.00263 0.00255 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 -0.00457 120 4XZ 0.00153 0.01015 -0.00346 0.00242 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 122 16 C 1S 0.00880 -0.00677 -0.00869 -0.00118 -0.00727 123 2S -0.01983 0.01226 0.01792 0.00208 0.01256 124 2PX 0.02565 0.05775 0.10473 0.03577 0.06159 125 2PY -0.04659 -0.21744 0.01430 -0.03981 -0.01431 126 2PZ 0.00647 -0.13483 0.04014 -0.00956 -0.05802 127 3S -0.00691 0.03720 0.02142 0.00964 0.02717 128 3PX 0.00770 0.01421 0.04875 0.01168 0.01897 129 3PY -0.01444 -0.06585 0.00114 -0.01151 -0.00622 130 3PZ 0.00647 -0.04204 0.02310 -0.00172 -0.00903 131 4XX 0.00114 -0.00187 -0.01051 -0.00124 -0.00206 132 4YY -0.00083 0.00060 0.00177 -0.00001 0.00143 133 4ZZ 0.00139 0.00465 0.00661 0.00176 0.00026 134 4XY 0.00099 0.00713 0.00138 0.00408 -0.00666 135 4XZ 0.00105 0.00106 -0.00001 0.00121 0.00358 136 4YZ -0.00077 -0.00165 0.00162 0.00002 0.00634 137 17 C 1S 0.00882 -0.00678 -0.00870 -0.00118 0.00726 138 2S -0.01987 0.01227 0.01793 0.00209 -0.01254 139 2PX 0.02566 0.05773 0.10472 0.03576 -0.06154 140 2PY 0.04656 0.21744 -0.01431 0.03981 -0.01432 141 2PZ 0.00648 -0.13479 0.04013 -0.00956 0.05793 142 3S -0.00694 0.03719 0.02146 0.00964 -0.02715 143 3PX 0.00770 0.01421 0.04874 0.01168 -0.01895 144 3PY 0.01443 0.06585 -0.00116 0.01151 -0.00622 145 3PZ 0.00647 -0.04204 0.02311 -0.00172 0.00900 146 4XX 0.00114 -0.00187 -0.01051 -0.00124 0.00206 147 4YY -0.00083 0.00059 0.00177 -0.00001 -0.00143 148 4ZZ 0.00139 0.00466 0.00661 0.00176 -0.00025 149 4XY -0.00099 -0.00714 -0.00138 -0.00409 -0.00666 150 4XZ 0.00105 0.00106 -0.00001 0.00121 -0.00358 151 4YZ 0.00077 0.00165 -0.00162 -0.00002 0.00633 152 18 H 1S 0.00992 0.05258 0.14684 0.03184 -0.00001 153 2S 0.00326 0.03541 0.09043 0.01690 -0.00001 154 19 H 1S 0.00735 0.12869 0.00791 0.01869 0.05129 155 2S 0.00511 0.08381 0.00863 0.00894 0.04021 156 20 H 1S 0.00732 0.12867 0.00791 0.01869 -0.05124 157 2S 0.00509 0.08379 0.00863 0.00894 -0.04017 158 21 H 1S 0.00257 0.07558 -0.15179 -0.00250 -0.00005 159 2S 0.00191 0.05461 -0.09219 0.00227 -0.00003 160 22 O 1S -0.00714 -0.03100 -0.01203 -0.01353 -0.00507 161 2S 0.01760 0.07135 0.02259 0.03027 0.01044 162 2PX -0.00054 -0.02464 0.07631 0.00495 0.09815 163 2PY 0.02707 0.20563 0.02744 0.06721 0.01475 164 2PZ 0.01273 -0.03918 0.21122 0.02022 -0.04791 165 3S 0.01961 0.10270 0.05797 0.05106 0.02825 166 3PX -0.00319 -0.02176 0.04765 -0.00036 0.05227 167 3PY 0.01599 0.12145 0.01147 0.03846 0.00481 168 3PZ 0.00772 -0.01898 0.11918 0.01115 -0.02380 169 4XX 0.00184 0.00787 0.00095 0.00237 -0.00100 170 4YY -0.00183 -0.01783 -0.00217 -0.00563 -0.00138 171 4ZZ 0.00041 0.00772 -0.00412 0.00093 -0.00027 172 4XY 0.00171 0.00925 -0.00573 0.00110 -0.00433 173 4XZ -0.00005 -0.00311 -0.00350 -0.00141 -0.00056 174 4YZ -0.00200 -0.00442 -0.01510 -0.00348 0.00186 175 23 O 1S -0.00714 -0.03100 -0.01204 -0.01353 0.00506 176 2S 0.01759 0.07136 0.02261 0.03027 -0.01041 177 2PX -0.00050 -0.02472 0.07637 0.00493 -0.09822 178 2PY -0.02708 -0.20567 -0.02747 -0.06723 0.01475 179 2PZ 0.01270 -0.03916 0.21129 0.02024 0.04799 180 3S 0.01960 0.10270 0.05802 0.05107 -0.02821 181 3PX -0.00318 -0.02181 0.04769 -0.00037 -0.05230 182 3PY -0.01600 -0.12148 -0.01149 -0.03847 0.00481 183 3PZ 0.00770 -0.01897 0.11922 0.01116 0.02384 184 4XX 0.00185 0.00788 0.00095 0.00238 0.00099 185 4YY -0.00183 -0.01784 -0.00217 -0.00563 0.00138 186 4ZZ 0.00041 0.00773 -0.00412 0.00093 0.00027 187 4XY -0.00171 -0.00925 0.00573 -0.00110 -0.00433 188 4XZ -0.00006 -0.00311 -0.00351 -0.00141 0.00056 189 4YZ 0.00200 0.00442 0.01510 0.00348 0.00187 26 27 28 29 30 O O O O O Eigenvalues -- -0.45308 -0.45145 -0.43989 -0.40847 -0.39752 1 1 C 1S 0.00351 -0.02702 -0.00009 0.00108 0.02666 2 2S -0.00600 0.05459 0.00166 -0.00169 -0.06290 3 2PX 0.02742 0.02392 0.05385 -0.14844 -0.07352 4 2PY 0.02356 0.03911 0.01061 -0.03116 0.26785 5 2PZ 0.07856 -0.01282 0.02381 0.23026 -0.06606 6 3S -0.01511 0.07812 -0.00697 -0.01375 -0.08740 7 3PX 0.01384 0.00677 0.02310 -0.05359 -0.02931 8 3PY 0.01518 0.00848 0.01335 -0.00547 0.07494 9 3PZ 0.03214 0.00717 0.01202 0.07456 -0.03260 10 4XX 0.00549 -0.00121 0.00107 -0.00397 -0.00213 11 4YY -0.00121 0.00412 -0.00074 -0.00235 0.01220 12 4ZZ -0.00331 -0.00634 -0.00121 0.00492 -0.00201 13 4XY -0.00145 -0.00121 -0.00204 0.00381 0.00061 14 4XZ 0.00089 -0.00059 0.00109 0.00210 0.00072 15 4YZ -0.00202 -0.00009 -0.00107 -0.00380 0.00285 16 2 H 1S 0.00505 0.04745 0.00171 -0.01722 0.14876 17 2S 0.00384 0.03230 -0.00269 -0.01647 0.15129 18 3 C 1S 0.00251 0.02761 -0.00240 -0.00474 0.00868 19 2S -0.00806 -0.05884 0.00486 0.00978 -0.02299 20 2PX 0.02540 0.02553 0.03926 0.00431 -0.08808 21 2PY 0.06144 -0.03337 0.00961 0.19372 0.01379 22 2PZ -0.00815 -0.04839 0.01800 -0.17663 0.17991 23 3S -0.00173 -0.06823 0.00681 0.01264 -0.02899 24 3PX 0.01166 0.00270 0.02088 -0.00358 -0.02637 25 3PY 0.01749 -0.01944 0.00209 0.07023 0.03521 26 3PZ -0.00436 -0.01269 0.00708 -0.06669 0.03026 27 4XX 0.00168 0.00126 0.00048 -0.00202 0.00013 28 4YY -0.00109 0.00304 0.00031 -0.00312 0.00826 29 4ZZ -0.00046 -0.00162 -0.00092 0.00348 -0.00319 30 4XY -0.00029 0.00282 -0.00068 0.00043 -0.00635 31 4XZ -0.00143 0.00226 -0.00274 0.00258 0.00098 32 4YZ -0.00129 -0.00534 -0.00071 -0.00129 0.01036 33 4 H 1S 0.00486 -0.06592 0.00442 -0.02097 0.10618 34 2S 0.00687 -0.04505 0.00461 -0.02016 0.10362 35 5 C 1S 0.00276 -0.02759 -0.00240 -0.00474 -0.00868 36 2S -0.00860 0.05877 0.00485 0.00976 0.02298 37 2PX 0.02564 -0.02524 0.03928 0.00440 0.08807 38 2PY -0.06112 -0.03399 -0.00960 -0.19368 0.01388 39 2PZ -0.00858 0.04830 0.01798 -0.17674 -0.17983 40 3S -0.00233 0.06821 0.00679 0.01261 0.02899 41 3PX 0.01169 -0.00256 0.02088 -0.00355 0.02637 42 3PY -0.01730 -0.01962 -0.00207 -0.07021 0.03523 43 3PZ -0.00447 0.01264 0.00708 -0.06671 -0.03022 44 4XX 0.00169 -0.00124 0.00048 -0.00201 -0.00013 45 4YY -0.00106 -0.00305 0.00031 -0.00312 -0.00826 46 4ZZ -0.00047 0.00162 -0.00093 0.00348 0.00319 47 4XY 0.00027 0.00283 0.00068 -0.00044 -0.00635 48 4XZ -0.00141 -0.00228 -0.00274 0.00258 -0.00099 49 4YZ 0.00134 -0.00533 0.00071 0.00130 0.01035 50 6 H 1S 0.00427 0.06596 0.00439 -0.02103 -0.10616 51 2S 0.00647 0.04511 0.00459 -0.02022 -0.10359 52 7 C 1S 0.00326 0.02706 -0.00009 0.00107 -0.02667 53 2S -0.00550 -0.05465 0.00167 -0.00166 0.06291 54 2PX 0.02768 -0.02363 0.05389 -0.14841 0.07353 55 2PY -0.02390 0.03888 -0.01058 0.03116 0.26785 56 2PZ 0.07843 0.01362 0.02381 0.23031 0.06601 57 3S -0.01441 -0.07827 -0.00694 -0.01370 0.08742 58 3PX 0.01392 -0.00663 0.02310 -0.05357 0.02931 59 3PY -0.01525 0.00833 -0.01333 0.00547 0.07494 60 3PZ 0.03220 -0.00684 0.01204 0.07458 0.03258 61 4XX 0.00548 0.00126 0.00108 -0.00397 0.00213 62 4YY -0.00118 -0.00414 -0.00074 -0.00235 -0.01220 63 4ZZ -0.00336 0.00631 -0.00121 0.00492 0.00201 64 4XY 0.00147 -0.00120 0.00204 -0.00381 0.00061 65 4XZ 0.00088 0.00060 0.00109 0.00210 -0.00072 66 4YZ 0.00202 -0.00008 0.00107 0.00380 0.00285 67 8 H 1S 0.00547 -0.04741 0.00170 -0.01724 -0.14876 68 2S 0.00412 -0.03227 -0.00270 -0.01650 -0.15129 69 9 C 1S -0.00081 0.00722 0.00409 0.00367 0.00875 70 2S 0.00137 -0.01265 -0.00955 -0.00881 -0.01489 71 2PX 0.20977 -0.00548 0.09180 0.11206 0.02581 72 2PY -0.00037 -0.00189 0.02189 -0.13293 0.01534 73 2PZ 0.13898 0.05337 0.10832 -0.16397 -0.14474 74 3S 0.00490 -0.02624 -0.00950 -0.02055 -0.06316 75 3PX 0.09155 0.00762 0.03525 0.04792 0.00820 76 3PY 0.00049 0.00938 0.00666 -0.06655 0.03970 77 3PZ 0.06140 0.01918 0.05194 -0.07198 -0.06736 78 4XX 0.00866 0.00051 0.00513 -0.00223 -0.00291 79 4YY 0.00003 0.00202 -0.00104 0.00154 0.00511 80 4ZZ -0.00719 -0.00103 -0.00402 0.00299 -0.00020 81 4XY 0.00158 -0.00105 0.00049 0.00198 -0.00143 82 4XZ 0.00241 -0.00243 0.00065 0.00408 0.00623 83 4YZ 0.00199 0.00437 0.00163 -0.00189 -0.00696 84 10 C 1S -0.00075 -0.00722 0.00408 0.00367 -0.00875 85 2S 0.00127 0.01264 -0.00952 -0.00881 0.01490 86 2PX 0.20973 0.00757 0.09185 0.11205 -0.02585 87 2PY 0.00035 -0.00189 -0.02193 0.13300 0.01530 88 2PZ 0.13945 -0.05196 0.10834 -0.16390 0.14481 89 3S 0.00468 0.02628 -0.00948 -0.02053 0.06317 90 3PX 0.09162 -0.00671 0.03529 0.04792 -0.00821 91 3PY -0.00059 0.00938 -0.00669 0.06659 0.03968 92 3PZ 0.06157 -0.01854 0.05194 -0.07194 0.06740 93 4XX 0.00867 -0.00042 0.00513 -0.00223 0.00290 94 4YY 0.00005 -0.00202 -0.00104 0.00154 -0.00510 95 4ZZ -0.00721 0.00096 -0.00402 0.00299 0.00019 96 4XY -0.00157 -0.00106 -0.00049 -0.00198 -0.00143 97 4XZ 0.00238 0.00246 0.00065 0.00408 -0.00623 98 4YZ -0.00203 0.00435 -0.00163 0.00189 -0.00696 99 11 H 1S -0.09786 -0.04110 -0.06509 0.05055 0.07713 100 2S -0.07745 -0.03831 -0.04252 0.04873 0.06553 101 12 H 1S 0.13168 0.00402 0.06569 0.00962 0.01167 102 2S 0.09848 0.00582 0.05387 0.01197 0.00671 103 13 H 1S -0.09824 0.04011 -0.06511 0.05050 -0.07715 104 2S -0.07781 0.03754 -0.04254 0.04870 -0.06555 105 14 H 1S 0.13170 -0.00270 0.06566 0.00959 -0.01170 106 2S 0.09852 -0.00482 0.05386 0.01195 -0.00674 107 15 C 1S -0.01422 -0.00005 0.02213 0.00481 0.00000 108 2S 0.02952 0.00010 -0.04356 -0.01004 0.00001 109 2PX -0.14652 -0.00046 0.26770 0.01866 0.00001 110 2PY 0.00089 -0.19260 0.00015 0.00001 -0.03019 111 2PZ 0.16278 0.00071 -0.02320 -0.04744 0.00001 112 3S 0.03597 0.00011 -0.06235 -0.01050 0.00001 113 3PX -0.05678 -0.00019 0.09991 0.00637 0.00001 114 3PY 0.00038 -0.08482 0.00008 0.00001 -0.00597 115 3PZ 0.06678 0.00030 -0.00883 -0.01646 0.00001 116 4XX 0.00215 0.00000 -0.01170 -0.00168 0.00000 117 4YY -0.01757 -0.00006 0.02779 0.00656 0.00000 118 4ZZ 0.01538 0.00006 -0.01592 -0.00455 0.00000 119 4XY 0.00004 -0.00858 0.00000 0.00000 -0.00155 120 4XZ 0.00029 0.00000 -0.00578 0.00232 0.00000 121 4YZ -0.00002 0.00421 0.00000 0.00000 0.00341 122 16 C 1S -0.01957 -0.03916 0.00122 0.00037 -0.01173 123 2S 0.04454 0.07693 -0.00598 -0.00410 0.01813 124 2PX -0.06165 0.11906 0.07430 0.03503 -0.00412 125 2PY 0.00007 -0.06444 0.00052 0.01622 -0.00909 126 2PZ 0.05126 -0.19258 -0.20300 -0.02444 -0.02225 127 3S 0.05260 0.13127 -0.00433 0.00471 0.08514 128 3PX -0.02745 0.03226 0.01618 0.01107 -0.00800 129 3PY -0.00924 0.00140 0.00218 0.00683 0.02886 130 3PZ 0.01735 -0.05469 -0.07787 -0.00591 -0.00029 131 4XX -0.00561 -0.00752 -0.00363 -0.00229 0.00063 132 4YY 0.00142 0.00157 0.00209 0.00056 -0.00204 133 4ZZ -0.00053 0.00158 0.00340 0.00105 -0.00098 134 4XY 0.00296 -0.01266 -0.00594 0.00017 0.00031 135 4XZ -0.00218 0.00507 0.00267 0.00240 -0.00031 136 4YZ -0.00257 0.02116 0.00406 0.00022 0.00355 137 17 C 1S -0.01994 0.03897 0.00119 0.00037 0.01173 138 2S 0.04527 -0.07650 -0.00591 -0.00410 -0.01812 139 2PX -0.06056 -0.11950 0.07448 0.03506 0.00410 140 2PY 0.00054 -0.06447 -0.00044 -0.01621 -0.00906 141 2PZ 0.04947 0.19282 -0.20330 -0.02446 0.02226 142 3S 0.05387 -0.13077 -0.00419 0.00470 -0.08514 143 3PX -0.02715 -0.03248 0.01623 0.01108 0.00799 144 3PY 0.00922 0.00147 -0.00218 -0.00684 0.02888 145 3PZ 0.01685 0.05478 -0.07795 -0.00591 0.00029 146 4XX -0.00568 0.00747 -0.00364 -0.00229 -0.00063 147 4YY 0.00144 -0.00155 0.00209 0.00056 0.00204 148 4ZZ -0.00052 -0.00159 0.00341 0.00105 0.00098 149 4XY -0.00284 -0.01268 0.00596 -0.00016 0.00031 150 4XZ -0.00213 -0.00509 0.00268 0.00240 0.00030 151 4YZ 0.00238 0.02117 -0.00409 -0.00023 0.00355 152 18 H 1S 0.12956 0.00052 -0.08194 -0.03916 0.00001 153 2S 0.09074 0.00036 -0.05738 -0.03257 0.00001 154 19 H 1S -0.01844 0.17736 0.09688 0.00891 0.02030 155 2S -0.02890 0.13961 0.07195 0.00584 0.01263 156 20 H 1S -0.01679 -0.17741 0.09714 0.00893 -0.02029 157 2S -0.02760 -0.13978 0.07217 0.00588 -0.01262 158 21 H 1S 0.03413 0.00006 -0.14775 0.00071 -0.00001 159 2S 0.02389 0.00004 -0.10842 0.00331 -0.00001 160 22 O 1S 0.01034 -0.01713 -0.01851 -0.00591 -0.00589 161 2S -0.02393 0.03772 0.04252 0.01224 0.00926 162 2PX 0.12809 0.22523 -0.19776 -0.04918 0.02978 163 2PY 0.05472 0.03606 -0.03820 0.01558 0.03585 164 2PZ -0.02704 -0.06187 0.09746 0.02819 0.03726 165 3S -0.04604 0.08320 0.07691 0.02607 0.03739 166 3PX 0.06797 0.11898 -0.10846 -0.02770 0.02348 167 3PY 0.02773 0.01205 -0.01587 0.01335 0.01958 168 3PZ -0.00884 -0.02657 0.05152 0.01715 0.02473 169 4XX 0.00431 -0.00122 -0.00751 -0.00016 -0.00020 170 4YY -0.00403 -0.00199 0.00337 -0.00143 -0.00256 171 4ZZ 0.00298 -0.00338 -0.00022 -0.00108 -0.00230 172 4XY -0.00535 -0.00939 0.00789 0.00225 -0.00096 173 4XZ -0.00456 -0.00010 0.00245 0.00178 0.00047 174 4YZ -0.00089 0.00240 -0.00407 -0.00080 -0.00167 175 23 O 1S 0.01017 0.01721 -0.01852 -0.00591 0.00590 176 2S -0.02356 -0.03791 0.04255 0.01224 -0.00928 177 2PX 0.13014 -0.22429 -0.19736 -0.04915 -0.02975 178 2PY -0.05509 0.03565 0.03819 -0.01556 0.03589 179 2PZ -0.02758 0.06178 0.09738 0.02815 -0.03726 180 3S -0.04522 -0.08356 0.07700 0.02605 -0.03743 181 3PX 0.06905 -0.11848 -0.10824 -0.02769 -0.02346 182 3PY -0.02786 0.01184 0.01587 -0.01335 0.01960 183 3PZ -0.00907 0.02657 0.05148 0.01713 -0.02474 184 4XX 0.00430 0.00126 -0.00751 -0.00016 0.00019 185 4YY -0.00405 0.00195 0.00337 -0.00143 0.00256 186 4ZZ 0.00295 0.00341 -0.00023 -0.00108 0.00230 187 4XY 0.00543 -0.00934 -0.00787 -0.00225 -0.00096 188 4XZ -0.00456 0.00006 0.00245 0.00178 -0.00047 189 4YZ 0.00087 0.00241 0.00406 0.00080 -0.00167 31 32 33 34 35 O O O O O Eigenvalues -- -0.38848 -0.37951 -0.36270 -0.35121 -0.34582 1 1 C 1S 0.00041 -0.00306 -0.00569 0.00695 -0.00639 2 2S -0.00153 0.00761 0.01714 -0.01701 0.01794 3 2PX -0.01288 0.01472 -0.06013 0.02596 0.10675 4 2PY 0.02944 -0.03148 -0.12609 0.03719 -0.02180 5 2PZ 0.03661 0.02874 -0.04281 0.03908 0.07079 6 3S -0.00562 0.00985 -0.02465 -0.02037 0.00483 7 3PX 0.01383 0.00448 -0.05209 0.01225 0.05845 8 3PY 0.01082 0.00060 -0.01707 0.00500 -0.00418 9 3PZ -0.01709 0.01241 -0.03424 0.03630 0.05150 10 4XX -0.00088 -0.00260 -0.00102 0.00419 -0.00645 11 4YY 0.00271 -0.00227 -0.00597 0.00113 -0.00453 12 4ZZ -0.00053 0.00268 0.00611 -0.00421 0.00654 13 4XY 0.00423 -0.00449 0.00171 -0.00076 -0.00247 14 4XZ 0.00120 0.00003 -0.00078 0.00186 -0.00081 15 4YZ -0.01047 0.00384 0.00075 -0.00121 -0.00122 16 2 H 1S 0.02111 -0.01890 -0.07139 0.01558 -0.02345 17 2S 0.02029 -0.02647 -0.07455 0.03204 -0.02581 18 3 C 1S -0.01887 0.00412 -0.00774 0.00532 -0.00793 19 2S 0.04386 -0.00807 0.00948 -0.01314 0.01960 20 2PX 0.07043 0.00826 -0.01645 0.01408 0.12819 21 2PY -0.18944 0.11916 -0.00627 -0.00272 0.08255 22 2PZ -0.12422 0.03030 -0.05110 0.00123 0.01030 23 3S 0.06864 -0.01604 0.08486 -0.02837 0.00546 24 3PX 0.02685 0.01343 -0.00884 -0.00310 0.07371 25 3PY -0.05037 0.03662 -0.02490 -0.00253 0.02836 26 3PZ -0.04609 0.01357 -0.05041 0.00503 0.01503 27 4XX -0.00332 0.00156 -0.00136 0.00071 0.00004 28 4YY 0.00575 -0.00241 -0.00511 0.00115 -0.00060 29 4ZZ -0.00861 0.00450 0.00298 -0.00221 -0.00022 30 4XY 0.00132 -0.00129 -0.00157 0.00126 -0.00261 31 4XZ 0.00520 -0.00400 0.00151 -0.00003 -0.00542 32 4YZ -0.00236 0.00049 -0.00159 -0.00081 -0.00109 33 4 H 1S -0.12063 0.04940 -0.01528 -0.01175 0.01045 34 2S -0.11935 0.04863 -0.00096 -0.00444 0.01306 35 5 C 1S -0.01887 0.00412 0.00775 -0.00532 -0.00793 36 2S 0.04386 -0.00808 -0.00949 0.01314 0.01959 37 2PX 0.07040 0.00827 0.01639 -0.01406 0.12823 38 2PY 0.18947 -0.11916 -0.00618 -0.00275 -0.08253 39 2PZ -0.12421 0.03030 0.05111 -0.00124 0.01028 40 3S 0.06862 -0.01607 -0.08487 0.02837 0.00541 41 3PX 0.02683 0.01343 0.00882 0.00311 0.07372 42 3PY 0.05038 -0.03663 -0.02487 -0.00254 -0.02837 43 3PZ -0.04607 0.01358 0.05041 -0.00503 0.01504 44 4XX -0.00332 0.00156 0.00136 -0.00071 0.00004 45 4YY 0.00574 -0.00240 0.00511 -0.00115 -0.00060 46 4ZZ -0.00861 0.00450 -0.00298 0.00221 -0.00022 47 4XY -0.00132 0.00129 -0.00157 0.00126 0.00261 48 4XZ 0.00520 -0.00400 -0.00151 0.00003 -0.00542 49 4YZ 0.00237 -0.00049 -0.00159 -0.00081 0.00109 50 6 H 1S -0.12064 0.04941 0.01526 0.01175 0.01044 51 2S -0.11936 0.04864 0.00094 0.00445 0.01304 52 7 C 1S 0.00040 -0.00305 0.00569 -0.00694 -0.00639 53 2S -0.00152 0.00760 -0.01714 0.01700 0.01793 54 2PX -0.01289 0.01468 0.06011 -0.02597 0.10673 55 2PY -0.02943 0.03144 -0.12611 0.03720 0.02176 56 2PZ 0.03661 0.02874 0.04271 -0.03905 0.07084 57 3S -0.00559 0.00985 0.02467 0.02033 0.00485 58 3PX 0.01383 0.00446 0.05207 -0.01226 0.05847 59 3PY -0.01080 -0.00060 -0.01706 0.00501 0.00418 60 3PZ -0.01708 0.01241 0.03420 -0.03627 0.05151 61 4XX -0.00088 -0.00260 0.00103 -0.00419 -0.00645 62 4YY 0.00270 -0.00227 0.00598 -0.00113 -0.00453 63 4ZZ -0.00053 0.00268 -0.00612 0.00421 0.00654 64 4XY -0.00423 0.00449 0.00171 -0.00076 0.00247 65 4XZ 0.00120 0.00004 0.00078 -0.00185 -0.00080 66 4YZ 0.01048 -0.00384 0.00075 -0.00121 0.00122 67 8 H 1S 0.02110 -0.01888 0.07141 -0.01559 -0.02343 68 2S 0.02029 -0.02644 0.07458 -0.03204 -0.02577 69 9 C 1S 0.01876 -0.01127 -0.00689 0.00207 -0.00178 70 2S -0.04062 0.02633 0.00955 -0.00665 0.00152 71 2PX 0.08391 -0.07643 -0.16719 0.14316 -0.08438 72 2PY 0.19863 -0.13925 -0.00471 -0.00120 0.06108 73 2PZ -0.12410 0.02468 -0.11370 0.10293 -0.05864 74 3S -0.07968 0.03233 0.06563 -0.00147 0.01411 75 3PX 0.05125 -0.03440 -0.08252 0.05882 -0.04115 76 3PY 0.08023 -0.06415 -0.02464 0.00651 0.03077 77 3PZ -0.05446 0.01563 -0.03578 0.05112 -0.02358 78 4XX 0.00295 -0.00628 -0.00587 0.00632 -0.00833 79 4YY -0.00641 0.00440 -0.00261 0.00033 -0.00195 80 4ZZ 0.00881 -0.00108 0.00714 -0.00655 0.00993 81 4XY -0.00007 -0.00016 -0.00960 0.00888 -0.00010 82 4XZ 0.00390 -0.00250 -0.00326 0.00189 -0.00152 83 4YZ -0.00093 -0.00023 -0.00928 0.00755 -0.00010 84 10 C 1S 0.01876 -0.01127 0.00689 -0.00207 -0.00178 85 2S -0.04061 0.02633 -0.00955 0.00665 0.00152 86 2PX 0.08393 -0.07645 0.16725 -0.14318 -0.08426 87 2PY -0.19859 0.13924 -0.00464 -0.00124 -0.06107 88 2PZ -0.12415 0.02467 0.11373 -0.10293 -0.05862 89 3S -0.07970 0.03231 -0.06563 0.00148 0.01408 90 3PX 0.05127 -0.03441 0.08255 -0.05883 -0.04108 91 3PY -0.08021 0.06413 -0.02460 0.00649 -0.03077 92 3PZ -0.05449 0.01562 0.03578 -0.05112 -0.02359 93 4XX 0.00295 -0.00628 0.00587 -0.00632 -0.00833 94 4YY -0.00641 0.00440 0.00262 -0.00034 -0.00195 95 4ZZ 0.00881 -0.00107 -0.00715 0.00656 0.00993 96 4XY 0.00006 0.00016 -0.00960 0.00888 0.00010 97 4XZ 0.00391 -0.00250 0.00325 -0.00188 -0.00151 98 4YZ 0.00092 0.00023 -0.00928 0.00755 0.00009 99 11 H 1S 0.09377 -0.02341 0.10124 -0.08860 0.06539 100 2S 0.09647 -0.01921 0.09984 -0.08333 0.06322 101 12 H 1S 0.05311 -0.06146 0.11852 -0.10655 -0.05194 102 2S 0.04648 -0.06008 0.11142 -0.10366 -0.05392 103 13 H 1S 0.09375 -0.02337 -0.10131 0.08864 0.06535 104 2S 0.09645 -0.01917 -0.09991 0.08336 0.06318 105 14 H 1S 0.05308 -0.06143 -0.11851 0.10657 -0.05203 106 2S 0.04646 -0.06005 -0.11140 0.10367 -0.05400 107 15 C 1S -0.01608 -0.02996 -0.00001 0.00000 0.02288 108 2S 0.04085 0.07409 0.00002 0.00000 -0.05582 109 2PX 0.07041 0.12798 0.00003 -0.00003 -0.03520 110 2PY 0.00000 0.00001 -0.07728 -0.13485 -0.00002 111 2PZ 0.05922 0.10356 -0.00001 0.00004 0.20379 112 3S 0.04014 0.07742 0.00000 -0.00002 -0.07810 113 3PX 0.02298 0.05227 0.00001 -0.00002 -0.03717 114 3PY 0.00000 0.00001 -0.00730 0.00273 -0.00003 115 3PZ 0.02011 0.02766 0.00001 0.00002 0.05906 116 4XX 0.00216 0.00367 0.00000 0.00000 -0.01379 117 4YY -0.00706 -0.01382 0.00000 -0.00001 0.00258 118 4ZZ 0.00452 0.00871 0.00000 0.00000 0.01487 119 4XY 0.00000 0.00000 -0.00320 -0.01640 0.00000 120 4XZ -0.00714 -0.01402 0.00000 0.00000 -0.01271 121 4YZ 0.00000 0.00000 0.01705 0.01358 0.00000 122 16 C 1S 0.00533 0.01142 -0.01226 -0.01535 -0.00449 123 2S -0.01185 -0.02436 0.02572 0.03470 0.01601 124 2PX -0.06311 -0.11954 -0.09591 -0.08542 -0.14544 125 2PY -0.11708 -0.23059 -0.00453 0.02357 0.18094 126 2PZ -0.02574 -0.04960 -0.04134 0.07339 -0.07951 127 3S -0.02476 -0.04559 0.05283 0.07141 0.00438 128 3PX -0.03410 -0.05478 -0.06072 -0.00090 -0.08097 129 3PY -0.02750 -0.05938 0.02003 0.06540 0.05889 130 3PZ -0.00505 -0.02490 -0.02715 0.00326 -0.06468 131 4XX 0.00329 0.00954 0.00704 0.01075 0.00084 132 4YY -0.00438 -0.00880 -0.00349 -0.01019 0.00549 133 4ZZ 0.00384 0.00628 -0.00549 -0.00160 -0.01067 134 4XY -0.00344 -0.00532 0.00403 -0.00057 0.00014 135 4XZ -0.00491 -0.00893 -0.00346 -0.00605 0.00358 136 4YZ 0.00192 0.00363 0.00540 -0.00107 -0.00792 137 17 C 1S 0.00533 0.01142 0.01225 0.01535 -0.00448 138 2S -0.01185 -0.02436 -0.02571 -0.03469 0.01599 139 2PX -0.06311 -0.11954 0.09599 0.08540 -0.14542 140 2PY 0.11709 0.23061 -0.00443 0.02352 -0.18095 141 2PZ -0.02574 -0.04959 0.04138 -0.07338 -0.07945 142 3S -0.02477 -0.04557 -0.05282 -0.07140 0.00434 143 3PX -0.03410 -0.05478 0.06076 0.00090 -0.08093 144 3PY 0.02751 0.05939 0.02006 0.06539 -0.05890 145 3PZ -0.00504 -0.02489 0.02718 -0.00326 -0.06466 146 4XX 0.00329 0.00954 -0.00704 -0.01075 0.00084 147 4YY -0.00438 -0.00881 0.00349 0.01019 0.00548 148 4ZZ 0.00384 0.00628 0.00550 0.00160 -0.01066 149 4XY 0.00344 0.00532 0.00403 -0.00057 -0.00014 150 4XZ -0.00491 -0.00893 0.00346 0.00605 0.00357 151 4YZ -0.00192 -0.00363 0.00540 -0.00106 0.00793 152 18 H 1S 0.04895 0.09045 0.00000 0.00004 0.12352 153 2S 0.03182 0.07226 0.00000 0.00004 0.13816 154 19 H 1S 0.04795 0.08533 0.01201 -0.04004 -0.06524 155 2S 0.05585 0.08502 0.00472 -0.03846 -0.07196 156 20 H 1S 0.04795 0.08533 -0.01198 0.04002 -0.06526 157 2S 0.05585 0.08501 -0.00469 0.03844 -0.07198 158 21 H 1S -0.03776 -0.06863 0.00000 0.00000 -0.09778 159 2S -0.04366 -0.07984 0.00000 0.00000 -0.09747 160 22 O 1S 0.02069 0.03802 -0.01960 -0.03004 -0.01775 161 2S -0.04027 -0.07518 0.03677 0.06077 0.03509 162 2PX 0.05044 0.09550 0.08870 -0.02271 -0.07127 163 2PY -0.10198 -0.19223 0.14307 0.33742 0.12035 164 2PZ -0.04927 -0.11018 0.22336 0.13261 -0.10191 165 3S -0.10013 -0.17965 0.09461 0.10687 0.08845 166 3PX 0.03128 0.06245 0.06554 -0.01541 -0.05524 167 3PY -0.06368 -0.12128 0.09069 0.22416 0.07440 168 3PZ -0.02971 -0.06858 0.14884 0.09409 -0.06635 169 4XX -0.00132 -0.00310 0.00290 0.00206 -0.00655 170 4YY 0.00800 0.01402 -0.00758 -0.01585 -0.00857 171 4ZZ 0.00360 0.00686 -0.00646 -0.00016 0.00654 172 4XY -0.00077 -0.00114 -0.00273 0.00340 -0.00057 173 4XZ -0.00198 -0.00374 0.00015 0.00069 -0.00437 174 4YZ 0.00085 0.00260 -0.01085 -0.01030 0.00481 175 23 O 1S 0.02069 0.03801 0.01961 0.03003 -0.01775 176 2S -0.04026 -0.07517 -0.03679 -0.06075 0.03508 177 2PX 0.05044 0.09549 -0.08868 0.02273 -0.07142 178 2PY 0.10201 0.19229 0.14313 0.33734 -0.12042 179 2PZ -0.04924 -0.11015 -0.22331 -0.13261 -0.10205 180 3S -0.10012 -0.17963 -0.09465 -0.10682 0.08842 181 3PX 0.03128 0.06244 -0.06553 0.01542 -0.05534 182 3PY 0.06370 0.12132 0.09072 0.22411 -0.07445 183 3PZ -0.02969 -0.06856 -0.14881 -0.09409 -0.06645 184 4XX -0.00132 -0.00310 -0.00290 -0.00206 -0.00656 185 4YY 0.00800 0.01403 0.00758 0.01584 -0.00857 186 4ZZ 0.00360 0.00686 0.00646 0.00016 0.00655 187 4XY 0.00077 0.00114 -0.00273 0.00340 0.00057 188 4XZ -0.00198 -0.00374 -0.00015 -0.00069 -0.00437 189 4YZ -0.00085 -0.00260 -0.01085 -0.01030 -0.00481 36 37 38 39 40 O O O O O Eigenvalues -- -0.32845 -0.32252 -0.31725 -0.27464 -0.19649 1 1 C 1S 0.00831 -0.00159 0.00140 0.01294 0.01334 2 2S -0.02228 -0.00057 -0.00836 -0.02454 -0.02675 3 2PX -0.07267 -0.14622 -0.06570 0.10769 0.26169 4 2PY 0.02891 0.02813 0.19004 0.06196 0.08046 5 2PZ 0.07352 0.21863 -0.01468 0.07731 0.14975 6 3S -0.00842 0.04624 0.01565 -0.06983 -0.05655 7 3PX -0.03489 -0.05214 -0.02138 0.06683 0.21435 8 3PY 0.00694 -0.02675 0.05531 0.06267 0.03319 9 3PZ 0.03598 0.08808 -0.01111 0.04910 0.11551 10 4XX 0.00402 -0.00653 -0.00654 -0.00235 -0.00661 11 4YY 0.00127 0.00334 0.02105 0.00184 0.00183 12 4ZZ -0.00331 0.00153 -0.01063 0.00495 0.00609 13 4XY 0.00196 0.00372 -0.00367 -0.00536 -0.00226 14 4XZ 0.00271 0.00274 0.00449 0.01141 0.00598 15 4YZ -0.00263 -0.00791 -0.00110 -0.00084 -0.00136 16 2 H 1S 0.01500 0.02973 0.15643 0.02270 0.02021 17 2S 0.01830 0.04243 0.17273 0.02415 0.04837 18 3 C 1S 0.00562 -0.00161 -0.00440 -0.00854 -0.00571 19 2S -0.01402 0.01630 0.01510 0.00722 0.01367 20 2PX -0.00113 0.05413 0.01194 0.26884 0.18910 21 2PY -0.00336 0.01739 -0.21746 0.00214 0.02684 22 2PZ -0.05940 -0.19787 0.01168 0.08586 0.03623 23 3S -0.01916 -0.08274 0.00604 0.06368 -0.02568 24 3PX -0.01692 0.00131 0.00422 0.17107 0.12784 25 3PY -0.00360 0.04638 -0.07765 0.00613 0.05779 26 3PZ -0.01870 -0.02447 0.01530 0.04373 0.05440 27 4XX 0.00034 -0.00214 -0.00235 0.00031 0.00260 28 4YY 0.00066 0.00100 0.00966 0.00103 0.00290 29 4ZZ -0.00205 -0.00376 -0.00974 -0.00653 -0.00803 30 4XY 0.00033 0.00446 0.00060 -0.00713 0.01349 31 4XZ 0.00396 0.00628 0.00529 -0.00253 -0.00678 32 4YZ -0.00526 -0.01616 -0.00470 -0.00518 0.00061 33 4 H 1S -0.04542 -0.12956 -0.07677 -0.02527 -0.02835 34 2S -0.04330 -0.15996 -0.08732 -0.02212 -0.04488 35 5 C 1S -0.00561 0.00161 -0.00440 -0.00854 0.00570 36 2S 0.01402 -0.01630 0.01510 0.00721 -0.01366 37 2PX 0.00108 -0.05411 0.01189 0.26887 -0.18958 38 2PY -0.00335 0.01733 0.21746 -0.00210 0.02688 39 2PZ 0.05938 0.19786 0.01170 0.08589 -0.03648 40 3S 0.01916 0.08275 0.00606 0.06363 0.02568 41 3PX 0.01689 -0.00131 0.00420 0.17108 -0.12827 42 3PY -0.00359 0.04637 0.07765 -0.00612 0.05784 43 3PZ 0.01869 0.02447 0.01530 0.04376 -0.05463 44 4XX -0.00034 0.00214 -0.00235 0.00031 -0.00260 45 4YY -0.00066 -0.00099 0.00965 0.00104 -0.00290 46 4ZZ 0.00205 0.00375 -0.00974 -0.00653 0.00802 47 4XY 0.00033 0.00446 -0.00060 0.00713 0.01347 48 4XZ -0.00396 -0.00628 0.00529 -0.00253 0.00677 49 4YZ -0.00526 -0.01616 0.00470 0.00518 0.00061 50 6 H 1S 0.04541 0.12956 -0.07678 -0.02526 0.02833 51 2S 0.04329 0.15996 -0.08732 -0.02212 0.04489 52 7 C 1S -0.00831 0.00159 0.00141 0.01294 -0.01335 53 2S 0.02227 0.00058 -0.00836 -0.02453 0.02680 54 2PX 0.07260 0.14622 -0.06570 0.10776 -0.26155 55 2PY 0.02894 0.02819 -0.19003 -0.06198 0.08042 56 2PZ -0.07354 -0.21860 -0.01471 0.07730 -0.14969 57 3S 0.00841 -0.04623 0.01563 -0.06976 0.05644 58 3PX 0.03486 0.05215 -0.02139 0.06689 -0.21430 59 3PY 0.00694 -0.02673 -0.05530 -0.06264 0.03308 60 3PZ -0.03599 -0.08808 -0.01112 0.04908 -0.11539 61 4XX -0.00402 0.00652 -0.00654 -0.00236 0.00660 62 4YY -0.00127 -0.00334 0.02105 0.00185 -0.00182 63 4ZZ 0.00331 -0.00153 -0.01063 0.00494 -0.00610 64 4XY 0.00195 0.00372 0.00367 0.00536 -0.00225 65 4XZ -0.00270 -0.00274 0.00449 0.01141 -0.00602 66 4YZ -0.00263 -0.00791 0.00111 0.00085 -0.00136 67 8 H 1S -0.01500 -0.02973 0.15642 0.02271 -0.02017 68 2S -0.01831 -0.04243 0.17272 0.02417 -0.04833 69 9 C 1S 0.00466 0.00714 -0.00600 0.00321 0.00757 70 2S -0.00904 -0.01880 0.01693 -0.00826 -0.01055 71 2PX 0.15297 0.11078 0.03086 -0.01509 -0.06449 72 2PY -0.00854 -0.01621 -0.26996 -0.06314 0.01228 73 2PZ 0.00292 -0.21044 -0.02781 -0.04124 -0.04983 74 3S -0.02728 -0.04949 0.00457 -0.01191 -0.08225 75 3PX 0.08223 0.06674 0.02647 -0.01011 -0.03326 76 3PY 0.00284 -0.00700 -0.13436 -0.04400 0.02246 77 3PZ 0.00670 -0.11143 -0.02324 0.00289 -0.01921 78 4XX 0.00658 -0.00253 -0.00613 -0.00782 -0.01452 79 4YY -0.00017 -0.00073 0.01200 0.00201 0.00377 80 4ZZ -0.00368 0.00670 -0.00848 0.00560 0.01197 81 4XY 0.00939 0.00665 -0.00336 -0.00079 -0.00420 82 4XZ 0.00405 0.00618 0.00162 0.00110 0.00055 83 4YZ 0.00061 -0.01336 0.00241 0.00168 -0.00092 84 10 C 1S -0.00466 -0.00714 -0.00600 0.00321 -0.00762 85 2S 0.00903 0.01881 0.01693 -0.00825 0.01065 86 2PX -0.15294 -0.11078 0.03081 -0.01513 0.06434 87 2PY -0.00856 -0.01625 0.26998 0.06315 0.01229 88 2PZ -0.00291 0.21041 -0.02779 -0.04123 0.04990 89 3S 0.02727 0.04949 0.00459 -0.01196 0.08255 90 3PX -0.08222 -0.06673 0.02644 -0.01010 0.03323 91 3PY 0.00283 -0.00701 0.13437 0.04399 0.02240 92 3PZ -0.00669 0.11142 -0.02323 0.00287 0.01928 93 4XX -0.00658 0.00252 -0.00613 -0.00782 0.01451 94 4YY 0.00017 0.00074 0.01200 0.00201 -0.00376 95 4ZZ 0.00368 -0.00670 -0.00848 0.00560 -0.01197 96 4XY 0.00939 0.00665 0.00336 0.00079 -0.00419 97 4XZ -0.00404 -0.00618 0.00162 0.00110 -0.00057 98 4YZ 0.00060 -0.01335 -0.00239 -0.00168 -0.00092 99 11 H 1S -0.02853 0.11879 -0.05356 0.01889 0.06558 100 2S -0.02070 0.12427 -0.05987 0.04916 0.10787 101 12 H 1S -0.09795 -0.02569 -0.04332 -0.04240 0.08352 102 2S -0.09486 -0.02492 -0.04679 -0.04276 0.10266 103 13 H 1S 0.02854 -0.11875 -0.05352 0.01890 -0.06558 104 2S 0.02071 -0.12423 -0.05982 0.04917 -0.10791 105 14 H 1S 0.09797 0.02564 -0.04328 -0.04238 -0.08361 106 2S 0.09488 0.02486 -0.04675 -0.04272 -0.10291 107 15 C 1S 0.00000 0.00000 0.00622 -0.00534 0.00002 108 2S 0.00000 0.00000 -0.01558 0.01467 -0.00006 109 2PX 0.00004 -0.00001 0.00816 -0.05045 -0.00011 110 2PY 0.10185 -0.01941 0.00000 0.00001 -0.03321 111 2PZ 0.00001 0.00002 0.06962 -0.11488 -0.00010 112 3S 0.00000 0.00000 -0.01867 0.01755 -0.00007 113 3PX 0.00003 -0.00001 -0.00536 -0.01868 0.00005 114 3PY 0.00610 0.00209 0.00000 0.00001 -0.04274 115 3PZ 0.00001 0.00000 0.01476 -0.00291 0.00004 116 4XX 0.00000 0.00000 -0.00654 0.01593 0.00003 117 4YY 0.00001 0.00000 0.00247 -0.00584 -0.00001 118 4ZZ 0.00000 0.00000 0.00531 -0.01156 -0.00001 119 4XY 0.01948 -0.00623 0.00000 0.00000 0.00523 120 4XZ 0.00000 0.00000 -0.00637 0.01631 0.00003 121 4YZ 0.01353 -0.00627 0.00000 0.00000 0.00904 122 16 C 1S 0.02809 -0.00917 0.00005 -0.00737 -0.00318 123 2S -0.06336 0.02195 0.00186 0.02128 0.00194 124 2PX -0.06171 0.02474 -0.05207 0.06484 0.06561 125 2PY 0.01665 -0.00570 0.06288 -0.02475 0.00239 126 2PZ -0.04906 0.01988 -0.03168 0.02874 0.08563 127 3S -0.09265 0.02148 0.00419 -0.00232 0.02103 128 3PX -0.07195 0.04405 -0.03754 0.05214 0.05089 129 3PY -0.01208 -0.00495 0.01516 -0.00543 -0.04365 130 3PZ -0.01569 -0.01209 -0.02390 0.01896 0.05112 131 4XX 0.00884 -0.00256 0.00148 -0.01078 0.00785 132 4YY 0.00600 -0.00212 0.00266 0.00081 -0.00127 133 4ZZ -0.01153 0.00357 -0.00436 0.00765 -0.00483 134 4XY 0.01009 -0.00339 -0.00113 -0.00056 -0.00412 135 4XZ 0.00529 -0.00189 0.00245 -0.00767 0.00824 136 4YZ -0.00131 0.00023 -0.00304 0.00174 -0.00645 137 17 C 1S -0.02809 0.00917 0.00005 -0.00737 0.00323 138 2S 0.06335 -0.02195 0.00185 0.02129 -0.00205 139 2PX 0.06172 -0.02479 -0.05208 0.06484 -0.06629 140 2PY 0.01669 -0.00573 -0.06288 0.02475 0.00218 141 2PZ 0.04905 -0.01992 -0.03168 0.02874 -0.08625 142 3S 0.09264 -0.02148 0.00417 -0.00226 -0.02135 143 3PX 0.07197 -0.04408 -0.03755 0.05215 -0.05140 144 3PY -0.01208 -0.00496 -0.01515 0.00542 -0.04386 145 3PZ 0.01569 0.01207 -0.02391 0.01898 -0.05153 146 4XX -0.00884 0.00256 0.00148 -0.01078 -0.00789 147 4YY -0.00600 0.00212 0.00266 0.00081 0.00127 148 4ZZ 0.01153 -0.00357 -0.00436 0.00765 0.00488 149 4XY 0.01009 -0.00339 0.00113 0.00056 -0.00408 150 4XZ -0.00529 0.00189 0.00245 -0.00767 -0.00825 151 4YZ -0.00131 0.00023 0.00304 -0.00174 -0.00641 152 18 H 1S 0.00000 0.00001 0.04452 -0.09019 -0.00012 153 2S 0.00001 0.00001 0.05238 -0.13784 -0.00014 154 19 H 1S -0.03690 0.00899 -0.02568 0.03208 -0.05692 155 2S -0.01609 -0.01063 -0.03066 0.04246 -0.09855 156 20 H 1S 0.03692 -0.00900 -0.02568 0.03209 0.05701 157 2S 0.01611 0.01062 -0.03067 0.04247 0.09876 158 21 H 1S -0.00003 0.00000 -0.04782 0.11334 0.00018 159 2S -0.00003 -0.00001 -0.05323 0.13732 0.00034 160 22 O 1S 0.01644 -0.00230 -0.00291 -0.00340 -0.00915 161 2S -0.03497 0.00682 0.00601 0.00399 0.02176 162 2PX 0.15334 -0.06842 -0.05098 0.14024 0.09585 163 2PY -0.22714 0.06476 0.03337 -0.02719 -0.02456 164 2PZ 0.26574 -0.10549 -0.05285 0.18931 0.11261 165 3S -0.05341 -0.00866 0.01071 0.03366 0.05338 166 3PX 0.11527 -0.05302 -0.03705 0.10664 0.06947 167 3PY -0.15558 0.04786 0.02445 -0.03028 -0.02291 168 3PZ 0.18547 -0.07204 -0.03392 0.12851 0.09053 169 4XX 0.00405 -0.00094 -0.00257 0.00356 -0.00382 170 4YY 0.01148 -0.00271 -0.00179 0.00221 0.00203 171 4ZZ -0.00767 0.00330 0.00291 -0.00935 0.00003 172 4XY -0.00717 0.00339 0.00106 -0.00469 -0.00352 173 4XZ -0.00203 0.00108 -0.00090 -0.00013 -0.00308 174 4YZ -0.00736 0.00314 0.00243 -0.00626 -0.00414 175 23 O 1S -0.01644 0.00230 -0.00292 -0.00340 0.00913 176 2S 0.03495 -0.00681 0.00601 0.00399 -0.02174 177 2PX -0.15338 0.06840 -0.05097 0.14023 -0.09529 178 2PY -0.22708 0.06473 -0.03338 0.02716 -0.02459 179 2PZ -0.26573 0.10545 -0.05282 0.18926 -0.11181 180 3S 0.05340 0.00867 0.01071 0.03368 -0.05331 181 3PX -0.11529 0.05300 -0.03705 0.10664 -0.06898 182 3PY -0.15554 0.04784 -0.02445 0.03027 -0.02296 183 3PZ -0.18547 0.07202 -0.03390 0.12848 -0.08989 184 4XX -0.00405 0.00094 -0.00257 0.00355 0.00381 185 4YY -0.01148 0.00271 -0.00179 0.00221 -0.00204 186 4ZZ 0.00766 -0.00329 0.00291 -0.00935 -0.00003 187 4XY -0.00717 0.00339 -0.00106 0.00469 -0.00350 188 4XZ 0.00204 -0.00109 -0.00090 -0.00013 0.00309 189 4YZ -0.00736 0.00314 -0.00243 0.00626 -0.00413 41 42 43 44 45 O V V V V Eigenvalues -- -0.19054 -0.00462 0.01542 0.08100 0.10931 1 1 C 1S -0.00530 0.02783 0.01043 -0.02659 0.00916 2 2S 0.01910 -0.04868 -0.04257 0.04839 -0.02016 3 2PX 0.04838 0.29126 0.02520 0.03291 0.17712 4 2PY 0.00426 0.09084 0.01676 0.08388 0.07808 5 2PZ 0.01273 0.17752 -0.00068 0.01121 0.12589 6 3S -0.02425 -0.21205 0.03609 0.33490 -0.05995 7 3PX 0.02133 0.37337 0.04581 0.01896 0.16837 8 3PY 0.02777 0.10331 0.00035 0.14686 0.16181 9 3PZ 0.03392 0.21157 -0.02537 0.06733 0.27881 10 4XX -0.00179 0.00834 0.00240 -0.00052 0.01078 11 4YY 0.00211 0.00244 -0.00417 -0.00943 -0.00295 12 4ZZ -0.00326 -0.00202 0.00511 0.00484 -0.00555 13 4XY -0.00073 0.00666 -0.00008 0.00460 0.00762 14 4XZ -0.01065 -0.00183 0.02051 -0.00521 -0.01015 15 4YZ -0.00187 0.00214 0.00101 0.00181 0.00536 16 2 H 1S 0.01001 0.01406 -0.01526 -0.03105 -0.01495 17 2S 0.00742 0.06148 -0.01894 -0.43938 -0.14678 18 3 C 1S -0.00217 -0.00427 -0.00497 -0.02226 0.02045 19 2S 0.00135 0.01119 0.00502 0.05013 -0.04528 20 2PX -0.15125 -0.16821 0.23509 -0.01646 -0.20731 21 2PY -0.02637 -0.03586 0.00128 0.02028 0.01415 22 2PZ -0.07721 -0.06521 0.11308 0.04494 -0.08052 23 3S -0.00283 0.03431 0.02706 0.19006 -0.19055 24 3PX -0.13459 -0.22148 0.30265 -0.07391 -0.33371 25 3PY -0.02432 -0.01857 0.05340 0.04058 -0.07078 26 3PZ -0.07268 -0.08811 0.15212 0.11422 -0.19139 27 4XX 0.00035 0.00747 0.00040 -0.00270 0.00384 28 4YY 0.00005 0.00489 -0.00188 0.00452 0.00762 29 4ZZ -0.00355 -0.01288 -0.00100 -0.00463 -0.00878 30 4XY 0.00614 0.01705 0.01285 0.00414 -0.00699 31 4XZ -0.00248 -0.01012 0.00093 0.00252 -0.00480 32 4YZ 0.00165 0.00152 0.00534 -0.00837 -0.00501 33 4 H 1S -0.00749 -0.01415 -0.01210 -0.03186 0.00851 34 2S 0.00231 -0.06322 -0.04543 -0.35467 0.11139 35 5 C 1S -0.00219 -0.00428 0.00496 -0.02226 -0.02042 36 2S 0.00140 0.01119 -0.00499 0.05012 0.04524 37 2PX -0.15060 -0.16789 -0.23537 -0.01644 0.20741 38 2PY 0.02625 0.03584 0.00130 -0.02030 0.01422 39 2PZ -0.07707 -0.06504 -0.11318 0.04495 0.08043 40 3S -0.00293 0.03432 -0.02698 0.19012 0.19001 41 3PX -0.13416 -0.22108 -0.30305 -0.07386 0.33386 42 3PY 0.02409 0.01845 0.05338 -0.04060 -0.07060 43 3PZ -0.07246 -0.08791 -0.15226 0.11420 0.19122 44 4XX 0.00036 0.00748 -0.00040 -0.00270 -0.00383 45 4YY 0.00006 0.00489 0.00189 0.00451 -0.00762 46 4ZZ -0.00358 -0.01288 0.00097 -0.00463 0.00879 47 4XY -0.00618 -0.01707 0.01282 -0.00414 -0.00698 48 4XZ -0.00250 -0.01013 -0.00095 0.00252 0.00479 49 4YZ -0.00166 -0.00152 0.00534 0.00837 -0.00502 50 6 H 1S -0.00758 -0.01416 0.01207 -0.03187 -0.00847 51 2S 0.00214 -0.06328 0.04529 -0.35467 -0.11073 52 7 C 1S -0.00525 0.02783 -0.01038 -0.02660 -0.00913 53 2S 0.01901 -0.04874 0.04249 0.04840 0.02013 54 2PX 0.04923 0.29137 -0.02472 0.03292 -0.17708 55 2PY -0.00452 -0.09085 0.01660 -0.08389 0.07815 56 2PZ 0.01323 0.17752 0.00098 0.01119 -0.12587 57 3S -0.02440 -0.21189 -0.03647 0.33491 0.05961 58 3PX 0.02208 0.37349 -0.04514 0.01896 -0.16851 59 3PY -0.02785 -0.10329 0.00016 -0.14697 0.16216 60 3PZ 0.03430 0.21150 0.02577 0.06729 -0.27877 61 4XX -0.00181 0.00834 -0.00239 -0.00052 -0.01077 62 4YY 0.00211 0.00243 0.00417 -0.00943 0.00296 63 4ZZ -0.00323 -0.00201 -0.00511 0.00484 0.00555 64 4XY 0.00074 -0.00666 -0.00009 -0.00460 0.00762 65 4XZ -0.01063 -0.00180 -0.02051 -0.00521 0.01016 66 4YZ 0.00187 -0.00214 0.00100 -0.00181 0.00537 67 8 H 1S 0.01008 0.01403 0.01526 -0.03105 0.01496 68 2S 0.00758 0.06142 0.01901 -0.43949 0.14726 69 9 C 1S -0.01254 -0.00844 0.01422 -0.05479 -0.02472 70 2S 0.02812 0.02010 -0.02698 0.07344 0.02683 71 2PX -0.04452 -0.00882 0.03098 0.02568 -0.01186 72 2PY 0.00136 -0.02690 -0.02456 0.06473 0.06941 73 2PZ 0.02169 0.03619 -0.04192 -0.12764 -0.00588 74 3S 0.08948 0.04320 -0.14073 0.81083 0.42720 75 3PX -0.00906 -0.01209 0.00958 0.07748 0.03899 76 3PY 0.02195 -0.01260 -0.05869 0.21447 0.15368 77 3PZ 0.02243 0.05439 -0.04662 -0.32512 -0.01111 78 4XX -0.00533 -0.01872 0.00157 -0.00644 -0.01587 79 4YY 0.00278 0.00610 -0.00037 0.00135 0.00292 80 4ZZ 0.00247 0.01172 0.00116 -0.00734 0.00782 81 4XY -0.00044 0.00089 0.00141 -0.00219 0.00003 82 4XZ -0.00229 0.00405 0.00232 -0.00375 0.00001 83 4YZ 0.00074 0.00588 -0.00173 0.00940 0.00333 84 10 C 1S -0.01251 -0.00842 -0.01423 -0.05480 0.02464 85 2S 0.02808 0.02006 0.02701 0.07344 -0.02674 86 2PX -0.04470 -0.00876 -0.03096 0.02566 0.01213 87 2PY -0.00140 0.02695 -0.02453 -0.06469 0.06934 88 2PZ 0.02152 0.03613 0.04198 -0.12769 0.00594 89 3S 0.08913 0.04302 0.14080 0.81106 -0.42596 90 3PX -0.00912 -0.01201 -0.00957 0.07737 -0.03824 91 3PY -0.02204 0.01272 -0.05868 -0.21432 0.15325 92 3PZ 0.02234 0.05433 0.04671 -0.32524 0.01126 93 4XX -0.00538 -0.01872 -0.00161 -0.00644 0.01584 94 4YY 0.00280 0.00610 0.00038 0.00135 -0.00291 95 4ZZ 0.00251 0.01172 -0.00114 -0.00734 -0.00782 96 4XY 0.00045 -0.00090 0.00141 0.00219 0.00004 97 4XZ -0.00228 0.00406 -0.00231 -0.00375 -0.00003 98 4YZ -0.00074 -0.00588 -0.00174 -0.00940 0.00334 99 11 H 1S 0.00757 0.02713 0.00751 -0.03821 0.02887 100 2S -0.00184 0.12736 0.03840 -0.80723 -0.15971 101 12 H 1S -0.02482 -0.05664 -0.00842 -0.01521 0.06042 102 2S -0.07241 -0.17608 -0.08816 -0.38046 0.35222 103 13 H 1S 0.00779 0.02717 -0.00746 -0.03820 -0.02884 104 2S -0.00147 0.12749 -0.03815 -0.80732 0.15951 105 14 H 1S -0.02455 -0.05664 0.00832 -0.01520 -0.06053 106 2S -0.07208 -0.17616 0.08782 -0.38040 -0.35386 107 15 C 1S 0.01260 -0.00372 -0.00001 -0.02418 0.00000 108 2S -0.03919 0.00994 0.00001 0.04992 0.00001 109 2PX -0.06701 -0.00605 0.00000 0.00158 0.00010 110 2PY 0.00005 -0.00009 0.11154 0.00000 0.23881 111 2PZ -0.05251 -0.01231 -0.00001 0.01879 -0.00010 112 3S -0.04480 0.01636 0.00004 0.26711 -0.00017 113 3PX 0.03410 -0.01255 0.00000 -0.04378 0.00023 114 3PY 0.00006 -0.00015 0.17686 0.00000 0.61346 115 3PZ 0.02468 0.02009 0.00002 0.07376 -0.00018 116 4XX 0.01671 -0.00258 0.00000 -0.00503 0.00000 117 4YY -0.00647 0.00086 0.00000 -0.00201 0.00000 118 4ZZ -0.00605 -0.00136 0.00000 -0.00245 0.00001 119 4XY -0.00001 0.00001 -0.01133 0.00000 -0.01855 120 4XZ 0.01482 -0.00080 0.00000 0.00336 0.00000 121 4YZ -0.00002 0.00001 -0.00441 0.00000 0.00612 122 16 C 1S 0.01540 -0.01256 0.04273 -0.03552 0.05559 123 2S -0.03326 0.03740 -0.09863 0.06354 -0.11704 124 2PX -0.21269 0.14657 -0.24249 0.04330 -0.03579 125 2PY 0.06648 -0.02708 0.07024 -0.09703 0.10480 126 2PZ -0.19748 0.09838 -0.23154 -0.07922 -0.06533 127 3S -0.09783 0.00914 -0.17552 0.51317 -0.46435 128 3PX -0.16615 0.16597 -0.37673 0.06512 -0.12693 129 3PY 0.06754 -0.00726 0.21106 -0.23045 0.23568 130 3PZ -0.13185 0.10729 -0.15604 -0.15865 0.12304 131 4XX -0.01090 -0.00742 0.00213 -0.00634 0.01313 132 4YY -0.00048 0.00140 0.00198 0.00073 -0.00057 133 4ZZ 0.01341 -0.00072 0.00930 -0.00030 0.00214 134 4XY -0.01253 0.01299 0.01125 0.00282 -0.00085 135 4XZ -0.00001 -0.01007 -0.00280 0.00198 -0.00467 136 4YZ -0.01077 0.01227 0.01050 -0.00173 -0.00006 137 17 C 1S 0.01541 -0.01249 -0.04277 -0.03551 -0.05561 138 2S -0.03329 0.03725 0.09871 0.06351 0.11710 139 2PX -0.21248 0.14615 0.24272 0.04330 0.03581 140 2PY -0.06646 0.02695 0.07029 0.09703 0.10477 141 2PZ -0.19719 0.09797 0.23166 -0.07922 0.06547 142 3S -0.09782 0.00895 0.17565 0.51321 0.46451 143 3PX -0.16599 0.16539 0.37700 0.06503 0.12667 144 3PY -0.06740 0.00691 0.21106 0.23035 0.23580 145 3PZ -0.13164 0.10708 0.15620 -0.15863 -0.12272 146 4XX -0.01087 -0.00742 -0.00215 -0.00634 -0.01314 147 4YY -0.00048 0.00140 -0.00198 0.00073 0.00059 148 4ZZ 0.01340 -0.00071 -0.00930 -0.00029 -0.00214 149 4XY 0.01254 -0.01301 0.01123 -0.00282 -0.00084 150 4XZ 0.00002 -0.01008 0.00278 0.00198 0.00468 151 4YZ 0.01079 -0.01229 0.01048 0.00173 -0.00008 152 18 H 1S -0.06850 0.00368 0.00000 -0.01650 0.00001 153 2S -0.08036 0.00116 -0.00003 -0.25678 0.00034 154 19 H 1S 0.02340 0.03614 0.06705 -0.00914 0.03291 155 2S 0.06046 0.08329 0.30330 -0.61200 0.55381 156 20 H 1S 0.02322 0.03625 -0.06703 -0.00913 -0.03287 157 2S 0.06017 0.08380 -0.30321 -0.61192 -0.55348 158 21 H 1S 0.10155 -0.00931 0.00000 -0.00450 -0.00001 159 2S 0.20301 -0.04220 -0.00002 -0.11418 0.00012 160 22 O 1S -0.00441 -0.00332 0.01726 0.00686 0.04750 161 2S 0.00533 0.00141 -0.03498 -0.00026 -0.08543 162 2PX 0.15702 -0.03339 -0.06693 -0.00119 0.01756 163 2PY 0.01653 -0.00734 0.04082 0.00028 0.07660 164 2PZ 0.22746 -0.08483 -0.07228 0.02210 -0.01633 165 3S 0.01790 0.05593 -0.11892 -0.09214 -0.47758 166 3PX 0.13738 -0.02795 -0.04506 -0.01877 0.09596 167 3PY 0.02177 -0.02285 0.03201 -0.02889 0.13535 168 3PZ 0.18715 -0.09180 -0.10365 0.03334 -0.01785 169 4XX -0.00401 0.00159 0.01857 0.00836 0.02608 170 4YY -0.00254 -0.00199 0.00010 0.00587 0.00079 171 4ZZ -0.00013 -0.00502 -0.00519 0.00616 0.01171 172 4XY -0.00710 -0.00057 0.00178 0.00426 -0.00240 173 4XZ 0.00124 0.00053 -0.00292 -0.00251 -0.00576 174 4YZ -0.00379 -0.00122 0.00133 -0.00270 -0.00050 175 23 O 1S -0.00444 -0.00329 -0.01726 0.00686 -0.04745 176 2S 0.00540 0.00134 0.03498 -0.00028 0.08534 177 2PX 0.15732 -0.03353 0.06689 -0.00119 -0.01766 178 2PY -0.01646 0.00727 0.04080 -0.00028 0.07642 179 2PZ 0.22780 -0.08498 0.07217 0.02210 0.01638 180 3S 0.01808 0.05575 0.11900 -0.09212 0.47702 181 3PX 0.13761 -0.02804 0.04502 -0.01877 -0.09615 182 3PY -0.02169 0.02280 0.03201 0.02891 0.13503 183 3PZ 0.18743 -0.09199 0.10352 0.03333 0.01800 184 4XX -0.00403 0.00162 -0.01857 0.00835 -0.02607 185 4YY -0.00253 -0.00199 -0.00010 0.00586 -0.00079 186 4ZZ -0.00012 -0.00503 0.00518 0.00616 -0.01170 187 4XY 0.00711 0.00057 0.00178 -0.00427 -0.00241 188 4XZ 0.00123 0.00053 0.00292 -0.00251 0.00577 189 4YZ 0.00380 0.00122 0.00133 0.00270 -0.00049 46 47 48 49 50 V V V V V Eigenvalues -- 0.11268 0.11967 0.13057 0.13383 0.14569 1 1 C 1S 0.00074 0.01274 0.02933 -0.03311 0.00924 2 2S -0.00707 -0.02575 -0.04274 0.04899 -0.01058 3 2PX -0.00266 0.05741 0.02771 -0.10614 -0.09217 4 2PY 0.03242 -0.05336 -0.09085 0.11856 -0.12970 5 2PZ 0.02948 0.00671 0.00138 -0.06312 -0.06819 6 3S 0.03734 -0.13551 -0.42096 0.60974 -0.21373 7 3PX 0.10424 0.09761 0.04128 -0.20835 -0.16355 8 3PY 0.12206 -0.17242 -0.28525 0.36168 -0.41620 9 3PZ 0.08998 0.14248 0.09909 0.05653 -0.06569 10 4XX -0.00615 -0.00254 -0.00028 -0.01177 -0.00480 11 4YY 0.00152 0.00838 0.01058 0.00097 0.00369 12 4ZZ 0.00385 -0.00194 -0.00336 0.00411 0.00137 13 4XY 0.00611 0.00277 0.00005 -0.00300 -0.01107 14 4XZ 0.00072 0.00458 0.00074 -0.00075 0.00220 15 4YZ 0.00886 -0.00204 -0.00200 0.00261 -0.00308 16 2 H 1S 0.00515 0.02760 0.03572 0.00926 0.03401 17 2S -0.10600 0.34623 0.59657 -0.69730 0.59319 18 3 C 1S -0.01382 0.03207 0.02474 -0.00694 0.00056 19 2S 0.02300 -0.05364 -0.02324 0.00428 0.01578 20 2PX -0.05357 0.07397 0.01664 0.10040 0.15145 21 2PY 0.00399 -0.07120 -0.06039 0.03907 -0.03833 22 2PZ 0.02437 -0.10536 -0.09644 0.08500 0.01523 23 3S 0.16799 -0.61272 -0.45469 0.15536 -0.26853 24 3PX -0.08544 0.08299 0.08802 0.10809 0.25753 25 3PY 0.04180 -0.22506 -0.11309 -0.09505 0.05001 26 3PZ 0.04894 -0.22035 -0.18092 0.22128 0.04474 27 4XX -0.00471 0.00251 0.00057 -0.00572 0.00037 28 4YY 0.00299 -0.00255 0.00085 0.00496 -0.00778 29 4ZZ -0.00340 0.00062 0.00589 -0.00181 0.00590 30 4XY 0.00454 -0.00162 -0.00314 0.00427 0.00404 31 4XZ -0.00051 -0.00227 -0.00385 0.00437 0.00349 32 4YZ -0.00343 0.00884 0.01198 0.00337 0.00294 33 4 H 1S -0.01649 0.02482 0.05257 -0.01453 -0.00740 34 2S -0.24871 0.75364 0.57797 -0.20802 0.19663 35 5 C 1S -0.01384 0.03207 0.02475 0.00696 -0.00057 36 2S 0.02305 -0.05366 -0.02326 -0.00428 -0.01578 37 2PX -0.05325 0.07386 0.01665 -0.10037 -0.15145 38 2PY -0.00398 0.07120 0.06039 0.03913 -0.03837 39 2PZ 0.02451 -0.10536 -0.09642 -0.08511 -0.01516 40 3S 0.16840 -0.61273 -0.45471 -0.15591 0.26860 41 3PX -0.08490 0.08274 0.08801 -0.10798 -0.25751 42 3PY -0.04184 0.22520 0.11325 -0.09487 0.05004 43 3PZ 0.04918 -0.22031 -0.18095 -0.22148 -0.04466 44 4XX -0.00472 0.00251 0.00057 0.00572 -0.00037 45 4YY 0.00298 -0.00254 0.00086 -0.00496 0.00778 46 4ZZ -0.00338 0.00061 0.00589 0.00181 -0.00590 47 4XY -0.00456 0.00162 0.00314 0.00428 0.00404 48 4XZ -0.00050 -0.00226 -0.00384 -0.00438 -0.00349 49 4YZ 0.00342 -0.00884 -0.01198 0.00336 0.00296 50 6 H 1S -0.01649 0.02483 0.05256 0.01457 0.00738 51 2S -0.24883 0.75356 0.57805 0.20865 -0.19678 52 7 C 1S 0.00071 0.01273 0.02931 0.03312 -0.00929 53 2S -0.00701 -0.02574 -0.04272 -0.04902 0.01067 54 2PX -0.00293 0.05747 0.02769 0.10616 0.09210 55 2PY -0.03233 0.05327 0.09078 0.11863 -0.12977 56 2PZ 0.02927 0.00676 0.00140 0.06313 0.06812 57 3S 0.03751 -0.13529 -0.42074 -0.60993 0.21433 58 3PX 0.10400 0.09763 0.04122 0.20832 0.16324 59 3PY -0.12200 0.17213 0.28496 0.36194 -0.41661 60 3PZ 0.08952 0.14272 0.09927 -0.05630 0.06553 61 4XX -0.00617 -0.00253 -0.00028 0.01176 0.00480 62 4YY 0.00152 0.00837 0.01058 -0.00097 -0.00370 63 4ZZ 0.00386 -0.00194 -0.00336 -0.00411 -0.00137 64 4XY -0.00610 -0.00278 -0.00005 -0.00300 -0.01105 65 4XZ 0.00074 0.00457 0.00073 0.00075 -0.00220 66 4YZ -0.00885 0.00204 0.00200 0.00261 -0.00307 67 8 H 1S 0.00517 0.02759 0.03572 -0.00924 -0.03405 68 2S -0.10600 0.34583 0.59619 0.69770 -0.59400 69 9 C 1S 0.03716 -0.00441 -0.00011 -0.05304 -0.02595 70 2S -0.04918 -0.01092 -0.00892 0.03702 0.04204 71 2PX -0.17727 -0.00092 -0.01684 0.01342 -0.01027 72 2PY -0.03657 0.02098 0.01263 0.02206 -0.05922 73 2PZ -0.04593 -0.09438 -0.03325 -0.12579 -0.01917 74 3S -0.60827 0.20152 0.10576 1.06634 0.28520 75 3PX -0.50170 -0.04401 -0.02170 0.03289 0.03888 76 3PY -0.19683 0.09726 0.09895 -0.15672 -0.09434 77 3PZ -0.14738 -0.25347 -0.09412 -0.36956 -0.11244 78 4XX 0.01383 -0.00187 -0.00191 0.00087 0.00496 79 4YY -0.00151 -0.00271 -0.00097 -0.00549 -0.01003 80 4ZZ -0.00321 0.00172 0.00366 -0.00710 -0.00089 81 4XY 0.01042 0.00390 0.00526 -0.00117 -0.00028 82 4XZ 0.00729 -0.00488 -0.00346 -0.00107 -0.00276 83 4YZ 0.00676 0.00112 -0.00426 -0.00405 -0.00402 84 10 C 1S 0.03719 -0.00445 -0.00014 0.05303 0.02595 85 2S -0.04923 -0.01089 -0.00890 -0.03703 -0.04206 86 2PX -0.17727 -0.00095 -0.01686 -0.01345 0.01048 87 2PY 0.03669 -0.02100 -0.01264 0.02200 -0.05924 88 2PZ -0.04589 -0.09446 -0.03334 0.12566 0.01935 89 3S -0.60872 0.20232 0.10644 -1.06604 -0.28517 90 3PX -0.50187 -0.04412 -0.02177 -0.03298 -0.03839 91 3PY 0.19725 -0.09719 -0.09885 -0.15699 -0.09428 92 3PZ -0.14712 -0.25368 -0.09438 0.36918 0.11306 93 4XX 0.01386 -0.00188 -0.00191 -0.00087 -0.00496 94 4YY -0.00151 -0.00271 -0.00097 0.00549 0.01003 95 4ZZ -0.00323 0.00172 0.00366 0.00709 0.00089 96 4XY -0.01042 -0.00390 -0.00526 -0.00117 -0.00027 97 4XZ 0.00728 -0.00488 -0.00346 0.00107 0.00277 98 4YZ -0.00676 -0.00112 0.00426 -0.00405 -0.00401 99 11 H 1S -0.03525 -0.01133 0.00884 -0.01976 -0.00596 100 2S -0.07470 -0.38601 -0.13268 -0.74456 -0.17948 101 12 H 1S 0.07126 0.00057 -0.00344 -0.00927 -0.01437 102 2S 1.01706 0.05268 0.03061 0.22189 0.01441 103 13 H 1S -0.03530 -0.01132 0.00883 0.01974 0.00603 104 2S -0.07447 -0.38648 -0.13318 0.74393 0.18049 105 14 H 1S 0.07117 0.00060 -0.00344 0.00929 0.01432 106 2S 1.01648 0.05294 0.03070 -0.22164 -0.01529 107 15 C 1S -0.00315 0.05423 -0.10127 0.00000 -0.00005 108 2S 0.00894 -0.08092 0.16330 0.00001 0.00009 109 2PX -0.02714 0.21293 -0.19179 -0.00004 0.00005 110 2PY 0.00021 -0.00001 0.00007 -0.06801 0.30581 111 2PZ 0.00858 -0.11592 0.03261 -0.00002 -0.00028 112 3S 0.06188 -0.97775 1.52688 0.00005 0.00038 113 3PX -0.06523 0.63884 -0.48929 -0.00009 0.00011 114 3PY 0.00051 -0.00008 0.00016 -0.13658 0.81902 115 3PZ 0.00284 -0.33871 0.10243 -0.00003 -0.00074 116 4XX 0.00534 0.00212 -0.00664 0.00000 -0.00001 117 4YY -0.00964 -0.00042 -0.00382 0.00000 -0.00002 118 4ZZ 0.00111 0.01277 -0.01112 0.00000 0.00002 119 4XY -0.00002 0.00000 0.00000 0.00363 -0.01787 120 4XZ -0.00215 0.00487 -0.00182 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00546 0.01538 122 16 C 1S 0.01705 -0.01321 -0.02091 0.03537 -0.01284 123 2S -0.05197 -0.00321 0.05866 -0.04746 0.00540 124 2PX 0.07316 0.07868 -0.02220 0.07274 0.23364 125 2PY -0.01131 -0.06199 -0.03943 0.01373 0.04610 126 2PZ -0.13417 -0.06381 -0.05437 0.17403 0.03252 127 3S -0.07544 0.37193 0.28526 -0.59125 0.34494 128 3PX 0.28624 0.09072 0.03613 -0.03213 0.45494 129 3PY 0.05807 -0.20008 -0.14673 0.06459 0.27768 130 3PZ -0.28790 -0.14013 -0.10170 0.54839 -0.03762 131 4XX 0.00936 0.00469 -0.00386 0.00530 -0.00111 132 4YY -0.01161 -0.00397 0.00449 0.00684 -0.00835 133 4ZZ -0.00142 -0.00130 -0.00115 -0.00194 -0.00142 134 4XY 0.01159 0.00848 0.00100 -0.00188 -0.01041 135 4XZ -0.01184 -0.00134 0.00165 -0.00687 -0.00628 136 4YZ -0.01586 -0.00297 -0.00351 -0.00923 0.00106 137 17 C 1S 0.01700 -0.01316 -0.02088 -0.03537 0.01289 138 2S -0.05184 -0.00330 0.05860 0.04746 -0.00548 139 2PX 0.07322 0.07865 -0.02223 -0.07273 -0.23348 140 2PY 0.01148 0.06194 0.03943 0.01375 0.04602 141 2PZ -0.13401 -0.06377 -0.05430 -0.17413 -0.03273 142 3S -0.07508 0.37144 0.28482 0.59133 -0.34528 143 3PX 0.28636 0.09055 0.03594 0.03222 -0.45452 144 3PY -0.05775 0.19989 0.14676 0.06465 0.27760 145 3PZ -0.28784 -0.13985 -0.10145 -0.54862 0.03714 146 4XX 0.00934 0.00470 -0.00385 -0.00530 0.00112 147 4YY -0.01160 -0.00396 0.00450 -0.00684 0.00835 148 4ZZ -0.00142 -0.00130 -0.00115 0.00194 0.00142 149 4XY -0.01160 -0.00848 -0.00100 -0.00188 -0.01042 150 4XZ -0.01184 -0.00135 0.00165 0.00686 0.00628 151 4YZ 0.01586 0.00297 0.00352 -0.00923 0.00110 152 18 H 1S 0.02155 0.03786 -0.05359 0.00000 0.00008 153 2S -0.02118 1.01182 -0.97566 0.00002 0.00078 154 19 H 1S -0.03774 -0.02224 -0.01705 0.00601 0.02937 155 2S -0.34333 -0.46971 -0.37516 0.74652 -0.07240 156 20 H 1S -0.03779 -0.02223 -0.01705 -0.00600 -0.02945 157 2S -0.34379 -0.46906 -0.37473 -0.74689 0.07190 158 21 H 1S 0.01686 0.04022 -0.03993 0.00000 -0.00002 159 2S -0.05544 0.79002 -1.13749 -0.00016 -0.00069 160 22 O 1S -0.03289 0.00750 0.00927 -0.00803 0.05793 161 2S 0.05651 -0.01016 0.00261 0.00244 -0.07431 162 2PX 0.12580 0.01535 0.02875 -0.00998 0.13130 163 2PY -0.04956 0.00427 0.01263 0.00664 0.06198 164 2PZ -0.06875 -0.01383 0.01909 0.07475 0.03539 165 3S 0.38778 -0.12555 -0.13521 0.15780 -0.76416 166 3PX 0.19670 -0.02373 0.07937 0.00776 0.18181 167 3PY -0.11220 0.04965 0.01416 -0.04151 0.18707 168 3PZ -0.12240 0.03472 0.01691 0.09057 0.05725 169 4XX -0.01109 -0.00457 0.01305 -0.00732 0.02295 170 4YY -0.00518 -0.00069 0.00834 -0.00479 0.01414 171 4ZZ -0.00698 0.00601 0.00611 0.00118 0.02698 172 4XY -0.00013 0.00287 0.00520 -0.00271 -0.00141 173 4XZ -0.00288 0.00841 -0.00776 -0.00385 -0.00704 174 4YZ 0.00217 -0.00110 0.00023 0.00054 -0.00258 175 23 O 1S -0.03297 0.00751 0.00925 0.00801 -0.05794 176 2S 0.05664 -0.01019 0.00263 -0.00241 0.07431 177 2PX 0.12573 0.01533 0.02869 0.01003 -0.13101 178 2PY 0.04967 -0.00430 -0.01262 0.00670 0.06180 179 2PZ -0.06869 -0.01380 0.01912 -0.07475 -0.03545 180 3S 0.38862 -0.12567 -0.13491 -0.15763 0.76431 181 3PX 0.19652 -0.02371 0.07930 -0.00768 -0.18130 182 3PY 0.11243 -0.04968 -0.01407 -0.04140 0.18680 183 3PZ -0.12234 0.03476 0.01693 -0.09057 -0.05730 184 4XX -0.01113 -0.00456 0.01304 0.00731 -0.02295 185 4YY -0.00519 -0.00069 0.00834 0.00479 -0.01414 186 4ZZ -0.00700 0.00601 0.00610 -0.00118 -0.02699 187 4XY 0.00013 -0.00287 -0.00519 -0.00271 -0.00143 188 4XZ -0.00287 0.00841 -0.00776 0.00385 0.00705 189 4YZ -0.00217 0.00110 -0.00023 0.00053 -0.00259 51 52 53 54 55 V V V V V Eigenvalues -- 0.15450 0.16965 0.17164 0.17520 0.18001 1 1 C 1S 0.03873 -0.02858 0.04039 -0.07645 -0.01483 2 2S -0.06677 0.02460 -0.04762 0.08616 0.03582 3 2PX 0.03497 -0.03423 -0.03639 0.11271 0.00573 4 2PY -0.03055 0.14309 -0.00887 0.06735 0.00108 5 2PZ 0.03279 -0.05722 0.03578 -0.03692 -0.02037 6 3S -0.55863 0.60955 -0.70642 1.35067 0.18012 7 3PX 0.14153 -0.00705 -0.14277 0.28840 0.02006 8 3PY -0.20868 0.38634 0.01216 0.23096 0.04156 9 3PZ 0.02785 -0.27372 0.09505 -0.10176 -0.03431 10 4XX 0.00244 -0.00112 0.00290 -0.00414 -0.01038 11 4YY -0.00340 -0.00826 -0.00320 -0.00281 0.00551 12 4ZZ 0.00725 0.00252 0.00820 -0.00835 0.00291 13 4XY 0.00530 0.00536 0.00066 0.00396 0.00650 14 4XZ -0.00003 -0.00373 -0.00169 0.00430 -0.00254 15 4YZ 0.00441 -0.00872 0.00161 -0.00135 -0.00441 16 2 H 1S -0.00679 -0.05586 -0.00723 -0.03201 0.01179 17 2S 0.46505 -0.83243 0.25989 -0.79337 -0.11535 18 3 C 1S -0.01637 -0.04667 -0.02165 0.03040 0.01228 19 2S 0.01240 0.06375 0.03373 -0.05112 0.02412 20 2PX -0.00401 -0.02730 0.01579 -0.00048 0.03382 21 2PY 0.03521 0.05583 0.03175 -0.05923 -0.03638 22 2PZ 0.00917 0.08525 0.00783 -0.01683 -0.08864 23 3S 0.32924 0.90918 0.32178 -0.51957 -0.33659 24 3PX -0.03699 -0.13767 0.00806 -0.02151 0.08910 25 3PY 0.18548 0.00792 0.13174 -0.27089 -0.13045 26 3PZ 0.03157 0.32746 -0.01940 -0.02349 -0.14635 27 4XX 0.00118 -0.00187 -0.00200 0.00390 -0.00257 28 4YY 0.00075 0.00015 0.00346 -0.00456 0.00513 29 4ZZ -0.00531 -0.00329 -0.00518 0.00214 0.00789 30 4XY 0.00299 -0.00103 -0.00296 0.00874 -0.00001 31 4XZ 0.00500 0.00127 0.00383 -0.00318 -0.00111 32 4YZ 0.00219 0.00102 -0.00152 -0.00330 0.00656 33 4 H 1S -0.01829 -0.02222 -0.02941 0.00951 0.03450 34 2S -0.27517 -0.76934 -0.23427 0.42882 0.44744 35 5 C 1S -0.01638 0.04661 -0.02176 0.03039 0.01236 36 2S 0.01240 -0.06371 0.03391 -0.05111 0.02398 37 2PX -0.00421 0.02728 0.01579 -0.00047 0.03380 38 2PY -0.03528 0.05573 -0.03188 0.05924 0.03644 39 2PZ 0.00916 -0.08508 0.00803 -0.01679 -0.08877 40 3S 0.32981 -0.90801 0.32373 -0.51933 -0.33774 41 3PX -0.03731 0.13755 0.00777 -0.02152 0.08929 42 3PY -0.18537 0.00757 -0.13187 0.27092 0.13072 43 3PZ 0.03152 -0.32728 -0.01848 -0.02338 -0.14705 44 4XX 0.00118 0.00187 -0.00200 0.00390 -0.00257 45 4YY 0.00076 -0.00015 0.00346 -0.00456 0.00514 46 4ZZ -0.00532 0.00327 -0.00519 0.00214 0.00789 47 4XY -0.00299 -0.00102 0.00296 -0.00874 0.00000 48 4XZ 0.00500 -0.00126 0.00383 -0.00319 -0.00112 49 4YZ -0.00218 0.00104 0.00152 0.00330 -0.00655 50 6 H 1S -0.01827 0.02210 -0.02947 0.00951 0.03455 51 2S -0.27554 0.76818 -0.23619 0.42871 0.44874 52 7 C 1S 0.03871 0.02867 0.04035 -0.07647 -0.01482 53 2S -0.06673 -0.02473 -0.04760 0.08619 0.03587 54 2PX 0.03510 0.03413 -0.03648 0.11267 0.00579 55 2PY 0.03035 0.14307 0.00860 -0.06733 -0.00101 56 2PZ 0.03288 0.05734 0.03564 -0.03699 -0.02026 57 3S -0.55826 -0.61100 -0.70523 1.35088 0.17950 58 3PX 0.14170 0.00667 -0.14285 0.28832 0.01997 59 3PY 0.20797 0.38616 -0.01274 -0.23095 -0.04173 60 3PZ 0.02795 0.27401 0.09450 -0.10197 -0.03386 61 4XX 0.00245 0.00114 0.00290 -0.00414 -0.01038 62 4YY -0.00341 0.00825 -0.00322 -0.00282 0.00552 63 4ZZ 0.00725 -0.00251 0.00821 -0.00835 0.00291 64 4XY -0.00532 0.00536 -0.00067 -0.00396 -0.00650 65 4XZ -0.00004 0.00373 -0.00171 0.00430 -0.00253 66 4YZ -0.00441 -0.00873 -0.00159 0.00135 0.00439 67 8 H 1S -0.00685 0.05580 -0.00733 -0.03202 0.01184 68 2S 0.46404 0.83283 0.25847 -0.79354 -0.11513 69 9 C 1S -0.01072 0.05979 -0.03701 0.05092 -0.02078 70 2S 0.02906 -0.06964 0.04115 -0.04420 0.02053 71 2PX -0.16780 -0.00208 -0.04056 -0.02771 0.05108 72 2PY -0.01204 0.10933 0.04042 -0.07638 0.03209 73 2PZ -0.10786 0.02453 -0.01898 -0.08719 -0.11755 74 3S 0.06389 -0.95662 0.64690 -0.93317 0.43486 75 3PX -0.38111 0.03144 -0.19250 0.05638 0.02947 76 3PY 0.08405 0.26325 0.22728 -0.37182 0.11598 77 3PZ -0.28511 0.12421 0.02822 -0.31520 -0.33931 78 4XX -0.00287 -0.00092 -0.00004 0.00075 0.00761 79 4YY 0.00657 0.01880 0.00259 -0.00025 -0.00020 80 4ZZ -0.00427 -0.00749 -0.00910 0.01051 -0.01174 81 4XY 0.00817 -0.00199 0.00514 -0.00841 -0.00145 82 4XZ 0.00306 0.00185 0.00620 -0.00949 -0.00332 83 4YZ 0.00235 0.00191 -0.00160 0.01452 0.00900 84 10 C 1S -0.01069 -0.05985 -0.03693 0.05092 -0.02086 85 2S 0.02899 0.06970 0.04106 -0.04421 0.02058 86 2PX -0.16780 0.00190 -0.04053 -0.02773 0.05110 87 2PY 0.01196 0.10929 -0.04068 0.07643 -0.03192 88 2PZ -0.10781 -0.02441 -0.01894 -0.08718 -0.11758 89 3S 0.06366 0.95740 0.64549 -0.93324 0.43651 90 3PX -0.38126 -0.03195 -0.19219 0.05629 0.02931 91 3PY -0.08414 0.26300 -0.22796 0.37204 -0.11534 92 3PZ -0.28486 -0.12366 0.02843 -0.31511 -0.33922 93 4XX -0.00287 0.00091 -0.00004 0.00075 0.00761 94 4YY 0.00659 -0.01880 0.00262 -0.00024 -0.00022 95 4ZZ -0.00427 0.00749 -0.00912 0.01051 -0.01173 96 4XY -0.00817 -0.00199 -0.00514 0.00842 0.00145 97 4XZ 0.00306 -0.00183 0.00620 -0.00949 -0.00333 98 4YZ -0.00235 0.00191 0.00160 -0.01452 -0.00900 99 11 H 1S -0.02558 -0.01223 -0.01915 -0.01219 -0.06976 100 2S -0.58039 0.31271 -0.39402 0.07988 -0.69638 101 12 H 1S 0.02810 -0.00541 0.02555 -0.01985 0.02738 102 2S 0.59871 -0.20415 -0.04857 0.47464 -0.12240 103 13 H 1S -0.02558 0.01227 -0.01919 -0.01217 -0.06973 104 2S -0.58025 -0.31271 -0.39366 0.07995 -0.69658 105 14 H 1S 0.02812 0.00544 0.02555 -0.01985 0.02739 106 2S 0.59875 0.20428 -0.04852 0.47457 -0.12197 107 15 C 1S 0.00447 -0.00007 -0.00738 -0.00640 0.07044 108 2S -0.01553 0.00010 0.00240 -0.00608 -0.10507 109 2PX 0.07306 0.00006 -0.12344 -0.12115 -0.19809 110 2PY 0.00023 0.17795 -0.00032 -0.00003 0.00020 111 2PZ 0.13050 -0.00056 -0.41266 -0.16719 0.12587 112 3S -0.06026 0.00070 0.09653 0.12923 -0.79461 113 3PX 0.17804 0.00024 -0.28424 -0.24427 -0.66012 114 3PY 0.00069 0.51219 -0.00097 -0.00004 0.00072 115 3PZ 0.35733 -0.00156 -1.08982 -0.40248 0.46938 116 4XX -0.00248 -0.00002 -0.00335 -0.00692 0.01580 117 4YY 0.00944 -0.00002 -0.00479 0.00665 0.00932 118 4ZZ -0.00309 0.00003 0.00817 -0.00360 -0.01768 119 4XY -0.00001 -0.01325 0.00002 0.00000 -0.00002 120 4XZ 0.00538 0.00000 -0.00772 -0.00052 -0.01191 121 4YZ 0.00001 0.00807 -0.00001 0.00000 0.00001 122 16 C 1S -0.02123 -0.02742 0.02084 -0.01724 0.04296 123 2S 0.02519 0.04256 -0.03582 0.03942 -0.05434 124 2PX -0.12068 0.09880 0.00923 -0.09298 0.01696 125 2PY -0.00869 0.01004 0.05560 -0.04530 0.10259 126 2PZ 0.16122 -0.05948 0.03285 0.09175 0.04318 127 3S 0.21128 0.33553 -0.28952 0.16449 -0.81881 128 3PX -0.35913 0.27954 0.01190 -0.20650 0.05442 129 3PY -0.10521 -0.11311 0.09468 -0.06258 0.41622 130 3PZ 0.38988 -0.26555 0.08945 0.18720 0.11533 131 4XX -0.00626 -0.00131 0.00264 -0.00336 0.00192 132 4YY 0.00762 -0.01122 0.00108 0.00395 -0.00581 133 4ZZ -0.00236 -0.00078 0.00289 0.00047 0.00629 134 4XY -0.00772 -0.00447 -0.00415 -0.01255 0.00308 135 4XZ 0.01025 -0.00106 -0.00213 0.00986 -0.01423 136 4YZ 0.02215 0.00517 -0.00052 0.01221 0.00691 137 17 C 1S -0.02124 0.02742 0.02077 -0.01726 0.04301 138 2S 0.02524 -0.04260 -0.03575 0.03947 -0.05438 139 2PX -0.12101 -0.09882 0.00960 -0.09295 0.01671 140 2PY 0.00874 0.01000 -0.05569 0.04531 -0.10254 141 2PZ 0.16116 0.05956 0.03273 0.09175 0.04335 142 3S 0.21110 -0.33525 -0.28846 0.16486 -0.81977 143 3PX -0.35969 -0.27968 0.01284 -0.20642 0.05370 144 3PY 0.10562 -0.11283 -0.09475 0.06251 -0.41598 145 3PZ 0.38979 0.26574 0.08889 0.18715 0.11611 146 4XX -0.00626 0.00131 0.00265 -0.00336 0.00193 147 4YY 0.00763 0.01123 0.00104 0.00394 -0.00579 148 4ZZ -0.00236 0.00078 0.00288 0.00047 0.00629 149 4XY 0.00771 -0.00446 0.00417 0.01255 -0.00309 150 4XZ 0.01026 0.00108 -0.00213 0.00986 -0.01422 151 4YZ -0.02215 0.00518 0.00051 -0.01221 -0.00690 152 18 H 1S -0.04098 0.00010 0.06374 -0.01883 -0.02198 153 2S -0.43913 0.00167 1.33579 0.41197 -0.24725 154 19 H 1S 0.04302 -0.00064 0.02143 0.03369 0.07036 155 2S 0.40005 -0.48713 0.35952 0.12660 0.82397 156 20 H 1S 0.04296 0.00060 0.02145 0.03368 0.07033 157 2S 0.39984 0.48717 0.35846 0.12642 0.82491 158 21 H 1S -0.00237 -0.00006 -0.04735 -0.03554 0.00267 159 2S 0.48093 -0.00146 -1.27347 -0.69657 0.15331 160 22 O 1S 0.04134 0.02963 0.00037 0.02130 -0.06007 161 2S -0.06303 -0.02377 -0.00511 -0.03273 0.07890 162 2PX -0.14664 0.09055 0.05075 -0.07087 -0.00152 163 2PY 0.05489 0.04968 0.02064 0.03359 -0.15621 164 2PZ 0.06719 -0.00644 0.04619 0.10630 -0.04974 165 3S -0.52672 -0.45563 -0.01139 -0.27177 0.82139 166 3PX -0.28347 0.11387 0.10731 -0.12184 0.00574 167 3PY 0.13715 0.13246 0.05229 0.05475 -0.33405 168 3PZ 0.11177 -0.02638 0.11748 0.18304 -0.11793 169 4XX 0.01232 0.01952 -0.00124 0.01187 -0.02080 170 4YY 0.00955 0.01029 0.00073 0.00216 -0.01445 171 4ZZ 0.01412 0.01687 -0.00641 0.00636 -0.02859 172 4XY -0.00209 -0.00138 0.00253 -0.00071 -0.01101 173 4XZ 0.00267 -0.00319 0.00603 -0.00121 -0.00632 174 4YZ -0.00645 -0.00312 0.00906 0.00289 0.00410 175 23 O 1S 0.04125 -0.02952 0.00049 0.02130 -0.06016 176 2S -0.06290 0.02362 -0.00523 -0.03273 0.07900 177 2PX -0.14682 -0.09042 0.05104 -0.07083 -0.00171 178 2PY -0.05478 0.04930 -0.02080 -0.03358 0.15631 179 2PZ 0.06712 0.00661 0.04623 0.10629 -0.04974 180 3S -0.52556 0.45428 -0.01307 -0.27181 0.82292 181 3PX -0.28377 -0.11365 0.10774 -0.12179 0.00549 182 3PY -0.13684 0.13169 -0.05275 -0.05475 0.33440 183 3PZ 0.11168 0.02680 0.11749 0.18305 -0.11791 184 4XX 0.01229 -0.01949 -0.00118 0.01187 -0.02085 185 4YY 0.00953 -0.01027 0.00077 0.00216 -0.01448 186 4ZZ 0.01408 -0.01684 -0.00635 0.00636 -0.02863 187 4XY 0.00208 -0.00140 -0.00253 0.00070 0.01101 188 4XZ 0.00268 0.00321 0.00602 -0.00121 -0.00631 189 4YZ 0.00644 -0.00313 -0.00905 -0.00289 -0.00411 56 57 58 59 60 V V V V V Eigenvalues -- 0.19723 0.20300 0.21254 0.24290 0.24318 1 1 C 1S -0.00059 -0.05803 -0.01861 0.03491 -0.01094 2 2S 0.01449 0.11049 0.02456 -0.04223 0.03718 3 2PX 0.00345 -0.02137 0.01885 -0.15744 -0.03082 4 2PY 0.07825 0.07857 0.04658 0.21036 -0.05262 5 2PZ 0.04761 0.00387 -0.00176 0.12930 -0.03490 6 3S -0.01027 0.53238 0.30008 -0.60470 -0.09012 7 3PX -0.26922 -0.18455 -0.08936 -0.65738 -0.04176 8 3PY 0.34018 0.71453 0.20188 1.02274 -0.13042 9 3PZ 0.01916 0.06267 0.07305 0.59961 -0.43218 10 4XX 0.00408 -0.00398 -0.00437 0.00467 0.00324 11 4YY -0.00064 0.00246 -0.00224 0.00071 -0.00226 12 4ZZ -0.00293 -0.01009 0.00200 -0.00082 -0.00227 13 4XY -0.00897 -0.00172 0.00236 -0.00655 0.00658 14 4XZ 0.00161 0.00982 0.00094 0.00058 -0.00078 15 4YZ 0.00412 0.00893 -0.00324 0.00373 -0.02059 16 2 H 1S 0.00845 -0.03281 -0.01911 -0.00841 -0.02693 17 2S -0.36731 -1.00393 -0.35758 -0.93395 0.05641 18 3 C 1S 0.01360 0.08144 0.00854 0.01361 -0.00869 19 2S -0.01513 -0.15593 -0.01271 -0.02849 0.00959 20 2PX 0.01894 0.06568 0.04561 0.03894 0.11753 21 2PY 0.02537 -0.03853 -0.02352 -0.10049 -0.06300 22 2PZ 0.03702 -0.07644 -0.03238 -0.08921 -0.09190 23 3S -0.07354 -0.80305 -0.24623 -0.49565 0.28877 24 3PX 0.09680 0.45276 0.04782 0.26916 0.33856 25 3PY 0.04503 -0.40552 -0.14583 -0.40264 -0.32016 26 3PZ 0.02013 -0.68202 -0.06220 -0.40471 -0.48398 27 4XX 0.00275 -0.00136 0.00256 0.00212 -0.00236 28 4YY 0.00810 0.01527 -0.00032 0.00939 -0.00666 29 4ZZ -0.00073 0.00357 -0.00317 -0.01519 0.00881 30 4XY 0.00094 0.00451 0.00132 -0.00574 0.00489 31 4XZ -0.00206 0.00025 0.00112 0.00851 0.00102 32 4YZ -0.00087 -0.00605 -0.00087 -0.00940 -0.00363 33 4 H 1S -0.00209 0.04003 -0.00960 -0.03920 0.01401 34 2S -0.01956 1.34347 0.25769 0.76647 0.68065 35 5 C 1S -0.01360 -0.08143 0.00852 0.01343 0.00896 36 2S 0.01514 0.15593 -0.01268 -0.02828 -0.01011 37 2PX -0.01891 -0.06568 0.04564 0.04107 -0.11673 38 2PY 0.02536 -0.03855 0.02355 0.10173 -0.06113 39 2PZ -0.03701 0.07640 -0.03234 -0.09080 0.09024 40 3S 0.07357 0.80291 -0.24575 -0.48981 -0.29835 41 3PX -0.09686 -0.45267 0.04780 0.27512 -0.33342 42 3PY 0.04498 -0.40567 0.14589 0.40890 -0.31258 43 3PZ -0.02010 0.68193 -0.06211 -0.41310 0.47644 44 4XX -0.00274 0.00136 0.00256 0.00208 0.00239 45 4YY -0.00810 -0.01526 -0.00033 0.00925 0.00684 46 4ZZ 0.00074 -0.00357 -0.00317 -0.01502 -0.00909 47 4XY 0.00094 0.00451 -0.00132 0.00564 0.00500 48 4XZ 0.00206 -0.00025 0.00112 0.00852 -0.00085 49 4YZ -0.00087 -0.00605 0.00087 0.00947 -0.00345 50 6 H 1S 0.00208 -0.04001 -0.00960 -0.03891 -0.01475 51 2S 0.01950 -1.34332 0.25748 0.77855 -0.66617 52 7 C 1S 0.00059 0.05801 -0.01861 0.03468 0.01157 53 2S -0.01450 -0.11046 0.02457 -0.04150 -0.03796 54 2PX -0.00344 0.02139 0.01885 -0.15795 0.02786 55 2PY 0.07825 0.07857 -0.04656 -0.20935 -0.05655 56 2PZ -0.04758 -0.00388 -0.00180 0.12852 0.03735 57 3S 0.01034 -0.53209 0.30009 -0.60553 0.07911 58 3PX 0.26925 0.18455 -0.08940 -0.65782 0.02933 59 3PY 0.34026 0.71457 -0.20183 -1.02014 -0.14953 60 3PZ -0.01914 -0.06262 0.07274 0.59122 0.44351 61 4XX -0.00408 0.00397 -0.00436 0.00472 -0.00316 62 4YY 0.00064 -0.00246 -0.00224 0.00068 0.00228 63 4ZZ 0.00293 0.01010 0.00200 -0.00088 0.00224 64 4XY -0.00897 -0.00172 -0.00235 0.00644 0.00670 65 4XZ -0.00162 -0.00982 0.00094 0.00057 0.00080 66 4YZ 0.00412 0.00893 0.00325 -0.00335 -0.02066 67 8 H 1S -0.00845 0.03282 -0.01911 -0.00885 0.02676 68 2S 0.36734 1.00384 -0.35757 -0.93269 -0.07392 69 9 C 1S -0.09119 0.02794 -0.00940 -0.04503 0.05433 70 2S 0.06292 -0.07105 0.00256 0.02888 -0.06269 71 2PX 0.17532 -0.00056 0.02535 -0.10172 0.20061 72 2PY -0.03149 -0.07779 0.01900 0.03520 0.25443 73 2PZ 0.05794 0.00874 -0.05156 0.06806 0.02452 74 3S 1.81764 -0.05455 0.24833 0.99435 -0.89504 75 3PX 0.49509 -0.16669 -0.04142 -0.65195 0.80514 76 3PY -0.46526 -0.46366 0.02941 0.22426 1.08922 77 3PZ 0.37396 0.19074 -0.10856 0.64349 0.06966 78 4XX -0.00349 0.00390 0.00459 -0.00991 -0.00609 79 4YY -0.01319 0.00021 -0.00162 0.00150 0.02275 80 4ZZ -0.00485 0.00576 -0.00570 -0.00006 -0.00881 81 4XY 0.00358 -0.00078 -0.00327 0.00833 0.00656 82 4XZ 0.00232 -0.00509 0.00018 0.02505 -0.00627 83 4YZ 0.00325 0.00258 0.00856 -0.01162 -0.00230 84 10 C 1S 0.09118 -0.02793 -0.00940 -0.04399 -0.05518 85 2S -0.06290 0.07105 0.00255 0.02769 0.06323 86 2PX -0.17533 0.00057 0.02548 -0.09781 -0.20249 87 2PY -0.03150 -0.07778 -0.01904 -0.03979 0.25371 88 2PZ -0.05795 -0.00879 -0.05147 0.06868 -0.02313 89 3S -1.81748 0.05435 0.24823 0.97698 0.91379 90 3PX -0.49514 0.16673 -0.04083 -0.63592 -0.81728 91 3PY -0.46522 -0.46352 -0.02954 -0.24420 1.08469 92 3PZ -0.37417 -0.19106 -0.10816 0.64539 -0.05719 93 4XX 0.00349 -0.00390 0.00459 -0.01000 0.00591 94 4YY 0.01319 -0.00021 -0.00161 0.00190 -0.02272 95 4ZZ 0.00485 -0.00575 -0.00570 -0.00022 0.00879 96 4XY 0.00358 -0.00078 0.00327 -0.00846 0.00640 97 4XZ -0.00232 0.00509 0.00018 0.02493 0.00674 98 4YZ 0.00325 0.00258 -0.00856 0.01166 -0.00209 99 11 H 1S 0.00073 0.02879 -0.03632 0.07083 -0.02524 100 2S -0.04352 0.42274 -0.30468 0.11411 0.15238 101 12 H 1S 0.00808 -0.01987 0.01886 0.04111 0.04961 102 2S 1.16672 -0.37647 -0.02362 0.12743 0.96537 103 13 H 1S -0.00075 -0.02880 -0.03630 0.07038 0.02656 104 2S 0.04322 -0.42280 -0.30415 0.11823 -0.15042 105 14 H 1S -0.00807 0.01987 0.01889 0.04202 -0.04882 106 2S -1.16675 0.37653 -0.02282 0.14583 -0.96289 107 15 C 1S -0.00001 0.00001 -0.11819 0.00804 0.00005 108 2S 0.00001 -0.00002 0.18984 -0.02430 -0.00019 109 2PX 0.00001 -0.00004 0.23641 -0.03435 -0.00029 110 2PY 0.02590 0.03027 -0.00001 0.00056 -0.05935 111 2PZ -0.00003 0.00007 0.00911 0.04418 0.00042 112 3S 0.00017 -0.00021 1.61125 -0.09554 -0.00053 113 3PX 0.00006 -0.00016 0.93018 -0.05260 -0.00030 114 3PY -0.01422 0.21548 -0.00037 0.00192 -0.20288 115 3PZ -0.00011 0.00023 -0.10442 0.11757 0.00107 116 4XX 0.00000 0.00000 -0.00117 -0.00293 -0.00003 117 4YY 0.00000 0.00000 -0.02810 0.00802 0.00007 118 4ZZ 0.00000 -0.00001 0.02834 -0.00731 -0.00006 119 4XY 0.00037 -0.00227 0.00000 -0.00005 0.00526 120 4XZ 0.00000 0.00000 0.01324 -0.00178 -0.00001 121 4YZ -0.00531 0.00119 0.00000 -0.00001 0.00038 122 16 C 1S -0.05191 -0.00384 0.04853 -0.01498 0.01195 123 2S 0.07146 0.03030 -0.09893 0.03176 -0.03520 124 2PX -0.05306 0.04206 0.06697 -0.04183 0.02922 125 2PY -0.01399 -0.02034 0.14934 -0.03622 0.03075 126 2PZ -0.14398 0.00066 0.03286 0.03326 0.03738 127 3S 0.84125 -0.21186 -0.67211 0.15780 -0.05386 128 3PX 0.08778 0.06392 0.07645 0.00395 0.09255 129 3PY -0.06130 -0.31886 0.25485 -0.04384 0.19817 130 3PZ -0.42792 -0.03395 0.02939 0.02692 0.11242 131 4XX -0.00322 -0.00275 0.00243 -0.00304 0.00190 132 4YY -0.01197 -0.00214 0.00278 0.00135 -0.00170 133 4ZZ -0.00083 0.00234 0.00043 -0.00117 -0.00063 134 4XY 0.00186 -0.00137 0.01313 -0.00720 0.00066 135 4XZ 0.00346 0.00008 -0.00095 0.00152 -0.00570 136 4YZ 0.00719 0.00171 -0.00856 0.00374 -0.00255 137 17 C 1S 0.05192 0.00385 0.04854 -0.01472 -0.01220 138 2S -0.07148 -0.03028 -0.09897 0.03103 0.03573 139 2PX 0.05308 -0.04205 0.06714 -0.04124 -0.02999 140 2PY -0.01401 -0.02035 -0.14944 0.03565 0.03135 141 2PZ 0.14408 -0.00068 0.03280 0.03409 -0.03673 142 3S -0.84145 0.21174 -0.67207 0.15612 0.05633 143 3PX -0.08782 -0.06389 0.07695 0.00552 -0.09248 144 3PY -0.06140 -0.31895 -0.25515 0.04025 0.19879 145 3PZ 0.42810 0.03391 0.02928 0.02952 -0.11188 146 4XX 0.00322 0.00274 0.00243 -0.00300 -0.00196 147 4YY 0.01197 0.00214 0.00277 0.00132 0.00173 148 4ZZ 0.00084 -0.00233 0.00043 -0.00118 0.00061 149 4XY 0.00185 -0.00137 -0.01312 0.00719 0.00079 150 4XZ -0.00345 -0.00009 -0.00096 0.00141 0.00573 151 4YZ 0.00719 0.00171 0.00856 -0.00369 -0.00262 152 18 H 1S 0.00000 -0.00002 0.04832 -0.02839 -0.00026 153 2S 0.00007 -0.00021 -0.49712 -0.11650 -0.00119 154 19 H 1S -0.02921 -0.00180 -0.02297 0.00244 0.01259 155 2S -0.86383 -0.15924 0.60010 -0.08798 0.27105 156 20 H 1S 0.02921 0.00182 -0.02292 0.00270 -0.01255 157 2S 0.86421 0.15929 0.60015 -0.08219 -0.27223 158 21 H 1S -0.00001 0.00000 0.04470 -0.00892 -0.00007 159 2S -0.00012 0.00014 0.01793 0.08193 0.00074 160 22 O 1S -0.00302 0.00577 0.03323 0.00516 -0.00174 161 2S 0.00957 -0.00168 -0.03137 -0.02444 -0.00510 162 2PX 0.00779 0.03864 0.16266 -0.06629 -0.05281 163 2PY -0.02377 0.01748 0.21565 -0.02124 -0.01321 164 2PZ -0.04723 -0.01210 -0.13277 0.01018 0.03870 165 3S 0.00467 -0.11730 -0.53486 -0.00066 0.04973 166 3PX -0.00147 0.06964 0.31828 -0.08508 -0.08241 167 3PY -0.00396 0.06783 0.47998 -0.03373 -0.04642 168 3PZ -0.07390 -0.01837 -0.23575 0.02492 0.07575 169 4XX 0.00325 0.00254 0.00765 0.00208 -0.00450 170 4YY 0.00282 -0.00025 0.01361 -0.00675 -0.00188 171 4ZZ -0.00685 0.00603 0.01907 -0.00284 -0.00114 172 4XY 0.00372 -0.00213 0.00368 -0.00089 0.00089 173 4XZ 0.00372 -0.00093 0.01159 -0.00225 -0.00078 174 4YZ -0.00211 0.00104 -0.00748 0.00186 -0.00034 175 23 O 1S 0.00304 -0.00580 0.03329 0.00512 0.00185 176 2S -0.00960 0.00172 -0.03144 -0.02453 0.00464 177 2PX -0.00779 -0.03866 0.16265 -0.06726 0.05163 178 2PY -0.02383 0.01755 -0.21565 0.02146 -0.01288 179 2PZ 0.04722 0.01209 -0.13272 0.01095 -0.03856 180 3S -0.00489 0.11770 -0.53582 0.00048 -0.04994 181 3PX 0.00148 -0.06969 0.31833 -0.08654 0.08096 182 3PY -0.00409 0.06802 -0.48017 0.03460 -0.04597 183 3PZ 0.07389 0.01832 -0.23570 0.02635 -0.07538 184 4XX -0.00324 -0.00254 0.00767 0.00199 0.00454 185 4YY -0.00282 0.00024 0.01362 -0.00679 0.00176 186 4ZZ 0.00686 -0.00603 0.01910 -0.00286 0.00109 187 4XY 0.00372 -0.00213 -0.00368 0.00087 0.00091 188 4XZ -0.00371 0.00092 0.01159 -0.00227 0.00074 189 4YZ -0.00211 0.00104 0.00748 -0.00186 -0.00037 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32864 0.37585 1 1 C 1S -0.02258 -0.05269 0.05189 -0.01303 -0.00625 2 2S 0.02683 0.06032 -0.04468 -0.01093 -0.06162 3 2PX 0.01655 0.16504 0.06288 0.05343 -0.00467 4 2PY -0.02333 -0.03923 0.12544 0.02922 0.00239 5 2PZ -0.05196 -0.02401 -0.22902 0.01032 -0.01490 6 3S 0.61994 1.30242 -1.51995 0.39197 0.48252 7 3PX -0.00454 0.63343 0.41249 0.00985 -0.00126 8 3PY -0.09767 -0.09410 0.87578 -0.10855 -0.31414 9 3PZ -0.12108 -0.28375 -1.42307 0.09682 0.19131 10 4XX 0.00045 -0.00791 -0.00034 0.01061 0.00651 11 4YY 0.01374 0.01972 -0.00195 -0.00875 -0.00471 12 4ZZ -0.01529 -0.01835 0.00956 -0.00543 -0.00785 13 4XY -0.01027 0.00893 0.00472 -0.01042 0.01103 14 4XZ 0.00452 0.01095 0.00359 0.00041 0.00053 15 4YZ 0.00074 -0.01670 -0.01763 0.00295 0.00668 16 2 H 1S 0.06993 0.07947 -0.02806 -0.03989 -0.00379 17 2S 0.00691 -0.10523 -0.41959 -0.12446 0.15020 18 3 C 1S -0.01994 -0.04519 -0.06141 0.01585 0.01480 19 2S 0.01985 0.05052 0.04012 -0.03192 -0.00785 20 2PX -0.03744 -0.06465 0.03421 -0.03046 0.01095 21 2PY -0.06450 -0.19071 0.04312 0.01174 -0.02404 22 2PZ 0.10279 -0.02045 -0.14398 0.04156 0.04370 23 3S 0.47150 1.31459 2.01134 -0.39255 -0.65552 24 3PX -0.21312 -0.24037 0.29156 -0.08927 -0.06447 25 3PY -0.25101 -1.30156 0.74355 0.15857 0.23480 26 3PZ 0.44806 0.07434 -1.18445 0.20558 0.43556 27 4XX 0.00195 0.00435 0.00310 0.00270 0.00744 28 4YY -0.01176 -0.02229 0.00822 0.00180 -0.00672 29 4ZZ 0.00580 0.01555 -0.02129 -0.00651 -0.00175 30 4XY -0.00185 0.00179 -0.01164 -0.00156 0.00107 31 4XZ -0.00624 -0.01613 -0.00159 -0.00120 0.01037 32 4YZ 0.00580 0.00176 0.03135 -0.00043 0.00212 33 4 H 1S 0.02291 0.06793 0.08767 0.00277 -0.02643 34 2S -0.45948 0.17256 0.19512 -0.12676 -0.18596 35 5 C 1S 0.01996 0.04515 -0.06144 -0.01578 -0.01483 36 2S -0.01986 -0.05049 0.04018 0.03186 0.00783 37 2PX 0.03749 0.06472 0.03420 0.03042 -0.01091 38 2PY -0.06436 -0.19072 -0.04295 0.01177 -0.02402 39 2PZ -0.10290 0.02034 -0.14398 -0.04141 -0.04370 40 3S -0.47206 -1.31364 2.01183 0.39025 0.65630 41 3PX 0.21341 0.24075 0.29165 0.08885 0.06451 42 3PY -0.25044 -1.30185 -0.74254 0.15951 0.23454 43 3PZ -0.44854 -0.07514 -1.18419 -0.20415 -0.43596 44 4XX -0.00195 -0.00435 0.00309 -0.00270 -0.00744 45 4YY 0.01177 0.02230 0.00822 -0.00182 0.00672 46 4ZZ -0.00581 -0.01557 -0.02128 0.00654 0.00174 47 4XY -0.00185 0.00179 0.01163 -0.00158 0.00108 48 4XZ 0.00625 0.01613 -0.00158 0.00120 -0.01036 49 4YZ 0.00582 0.00175 -0.03135 -0.00039 0.00210 50 6 H 1S -0.02294 -0.06789 0.08770 -0.00289 0.02646 51 2S 0.46032 -0.17245 0.19512 0.12652 0.18596 52 7 C 1S 0.02260 0.05272 0.05187 0.01297 0.00627 53 2S -0.02685 -0.06035 -0.04468 0.01100 0.06158 54 2PX -0.01668 -0.16495 0.06289 -0.05350 0.00468 55 2PY -0.02360 -0.03932 -0.12534 0.02936 0.00235 56 2PZ 0.05211 0.02392 -0.22906 -0.01000 0.01474 57 3S -0.62021 -1.30320 -1.51914 -0.39019 -0.48310 58 3PX 0.00398 -0.63306 0.41291 -0.01017 0.00149 59 3PY -0.09890 -0.09466 -0.87528 -0.10749 -0.31436 60 3PZ 0.12164 0.28314 -1.42310 -0.09522 -0.19180 61 4XX -0.00045 0.00790 -0.00035 -0.01061 -0.00651 62 4YY -0.01373 -0.01972 -0.00194 0.00875 0.00471 63 4ZZ 0.01529 0.01836 0.00956 0.00543 0.00784 64 4XY -0.01026 0.00893 -0.00474 -0.01042 0.01102 65 4XZ -0.00452 -0.01094 0.00359 -0.00041 -0.00052 66 4YZ 0.00073 -0.01670 0.01763 0.00294 0.00668 67 8 H 1S -0.06994 -0.07948 -0.02795 0.03991 0.00380 68 2S -0.00818 0.10509 -0.41942 0.12493 -0.15022 69 9 C 1S 0.01089 0.01793 0.01192 0.00334 -0.00384 70 2S -0.00003 -0.02396 -0.00977 0.00582 0.01644 71 2PX 0.12703 0.09751 0.00800 -0.07068 -0.00508 72 2PY -0.19886 -0.14029 -0.07219 -0.04718 0.02482 73 2PZ 0.18135 -0.24952 -0.03173 0.02266 -0.02769 74 3S -0.25199 -0.27039 -0.49717 -0.19166 -0.07194 75 3PX 0.65283 0.41301 0.11293 -0.05761 -0.02037 76 3PY -0.71032 -0.52211 -0.29472 -0.22115 0.12652 77 3PZ 0.61603 -1.00779 0.12959 0.02494 -0.17227 78 4XX 0.00761 -0.00338 -0.00197 -0.01236 -0.00457 79 4YY -0.01257 -0.00850 0.01261 -0.00220 0.00102 80 4ZZ 0.01054 0.01301 -0.01021 0.01119 -0.00076 81 4XY 0.00379 0.00257 -0.02351 -0.00265 0.00149 82 4XZ -0.00329 -0.01072 0.00382 -0.00301 0.00017 83 4YZ 0.00445 -0.00441 0.00494 0.00141 0.00077 84 10 C 1S -0.01093 -0.01792 0.01192 -0.00336 0.00384 85 2S 0.00007 0.02396 -0.00976 -0.00579 -0.01645 86 2PX -0.12718 -0.09747 0.00805 0.07065 0.00510 87 2PY -0.19884 -0.14032 0.07226 -0.04722 0.02481 88 2PZ -0.18132 0.24949 -0.03187 -0.02268 0.02772 89 3S 0.25296 0.26999 -0.49712 0.19217 0.07174 90 3PX -0.65353 -0.41279 0.11300 0.05745 0.02044 91 3PY -0.71039 -0.52223 0.29485 -0.22148 0.12661 92 3PZ -0.61557 1.00775 0.12890 -0.02524 0.17234 93 4XX -0.00762 0.00338 -0.00197 0.01236 0.00457 94 4YY 0.01258 0.00851 0.01261 0.00219 -0.00102 95 4ZZ -0.01055 -0.01303 -0.01021 -0.01118 0.00075 96 4XY 0.00378 0.00259 0.02351 -0.00268 0.00150 97 4XZ 0.00331 0.01072 0.00383 0.00300 -0.00018 98 4YZ 0.00447 -0.00440 -0.00493 0.00143 0.00076 99 11 H 1S 0.06268 0.00502 -0.03235 0.04678 -0.00197 100 2S 1.30608 -0.62450 0.18550 0.23489 -0.19379 101 12 H 1S 0.00578 0.01382 -0.04456 0.02868 0.01229 102 2S 0.47072 -0.15881 0.07156 -0.25763 -0.02309 103 13 H 1S -0.06263 -0.00501 -0.03236 -0.04673 0.00196 104 2S -1.30609 0.62464 0.18482 -0.23524 0.19394 105 14 H 1S -0.00574 -0.01387 -0.04457 -0.02864 -0.01231 106 2S -0.47056 0.15898 0.07148 0.25763 0.02309 107 15 C 1S -0.00001 0.00000 -0.00292 -0.00001 -0.00002 108 2S 0.00002 -0.00001 -0.00489 -0.00001 0.00000 109 2PX 0.00002 -0.00001 0.00340 0.00000 0.00000 110 2PY -0.02138 -0.00191 0.00000 -0.03271 -0.34541 111 2PZ 0.00001 -0.00001 -0.00924 0.00000 0.00000 112 3S 0.00009 0.00004 0.02551 0.00039 0.00033 113 3PX 0.00007 0.00003 0.04987 0.00024 0.00021 114 3PY 0.08078 -0.01688 -0.00055 -0.94157 0.13304 115 3PZ 0.00008 -0.00003 -0.02524 -0.00006 -0.00008 116 4XX 0.00000 0.00000 -0.00108 0.00000 0.00000 117 4YY -0.00001 0.00000 -0.00498 0.00001 -0.00001 118 4ZZ 0.00000 0.00000 0.00101 0.00000 0.00001 119 4XY -0.00121 -0.00072 0.00001 0.01232 0.02169 120 4XZ 0.00000 0.00000 0.00178 0.00000 0.00001 121 4YZ 0.00467 0.00091 0.00000 0.00452 -0.00610 122 16 C 1S 0.04398 -0.01575 -0.00555 -0.01642 0.10929 123 2S -0.08045 0.02066 0.02751 -0.02451 -0.10569 124 2PX 0.05163 -0.03569 -0.00331 0.14079 0.11446 125 2PY -0.00199 0.01252 0.01350 0.23684 -0.16484 126 2PZ 0.11181 -0.08271 -0.03871 -0.09522 -0.24882 127 3S -0.76721 0.31134 0.13516 1.23534 -2.60540 128 3PX -0.10666 0.13948 0.05328 0.67970 1.08451 129 3PY -0.16411 0.05973 -0.08549 1.77504 -1.84367 130 3PZ 0.44605 -0.23758 -0.00800 -0.36238 -1.04350 131 4XX 0.00362 -0.00040 0.00157 0.00172 -0.01135 132 4YY 0.00764 -0.00533 0.00591 -0.02372 0.02631 133 4ZZ -0.00130 -0.00168 -0.00283 0.00713 -0.00869 134 4XY -0.00037 -0.00089 -0.00608 -0.00492 0.00248 135 4XZ -0.00695 0.00197 -0.00532 -0.01626 -0.01080 136 4YZ -0.00413 0.00114 -0.00177 -0.00044 0.00496 137 17 C 1S -0.04396 0.01573 -0.00552 0.01643 -0.10929 138 2S 0.08045 -0.02063 0.02752 0.02450 0.10565 139 2PX -0.05162 0.03567 -0.00346 -0.14076 -0.11447 140 2PY -0.00209 0.01257 -0.01319 0.23685 -0.16477 141 2PZ -0.11184 0.08273 -0.03870 0.09529 0.24880 142 3S 0.76684 -0.31106 0.13325 -1.23569 2.60552 143 3PX 0.10671 -0.13946 0.05281 -0.67965 -1.08445 144 3PY -0.16422 0.05985 0.08797 1.77489 -1.84371 145 3PZ -0.44609 0.23760 -0.00796 0.36256 1.04310 146 4XX -0.00363 0.00040 0.00157 -0.00172 0.01135 147 4YY -0.00763 0.00533 0.00594 0.02371 -0.02632 148 4ZZ 0.00130 0.00168 -0.00284 -0.00712 0.00870 149 4XY -0.00037 -0.00089 0.00608 -0.00492 0.00248 150 4XZ 0.00694 -0.00197 -0.00530 0.01626 0.01081 151 4YZ -0.00413 0.00114 0.00177 -0.00045 0.00496 152 18 H 1S 0.00000 -0.00001 0.00405 0.00000 0.00002 153 2S -0.00011 0.00002 0.02598 -0.00003 -0.00002 154 19 H 1S 0.03621 -0.02346 0.00054 0.04912 0.07990 155 2S 0.69423 -0.35914 -0.21779 0.30121 -1.11754 156 20 H 1S -0.03616 0.02343 0.00047 -0.04912 -0.07988 157 2S -0.69398 0.35887 -0.21861 -0.30080 1.11713 158 21 H 1S 0.00001 0.00000 0.00937 0.00001 0.00004 159 2S 0.00006 -0.00003 0.00365 -0.00004 -0.00004 160 22 O 1S 0.00148 0.00157 0.00071 0.02054 0.03943 161 2S -0.01866 0.01698 -0.00104 -0.05547 -0.02450 162 2PX -0.00884 0.00540 0.00406 -0.21019 -0.19606 163 2PY 0.03114 0.00190 0.01641 -0.07454 0.00625 164 2PZ 0.03824 -0.00242 -0.01071 0.13825 0.12028 165 3S 0.05963 -0.10220 -0.02475 -0.19615 -0.93435 166 3PX 0.05488 -0.04175 -0.00487 -0.50971 -0.38639 167 3PY 0.02179 -0.00084 -0.00429 -0.20624 0.29369 168 3PZ 0.02747 0.00812 -0.00090 0.33739 0.26311 169 4XX -0.00186 0.00650 -0.00258 -0.00337 0.01617 170 4YY -0.00867 0.00745 0.00171 0.00974 0.00150 171 4ZZ 0.00263 0.00356 0.00178 -0.00276 0.02688 172 4XY -0.00533 -0.00118 -0.00083 0.02201 -0.02849 173 4XZ -0.00537 0.00133 0.00106 -0.00175 0.01162 174 4YZ 0.00365 -0.00513 0.00049 -0.01347 0.00893 175 23 O 1S -0.00149 -0.00156 0.00070 -0.02052 -0.03942 176 2S 0.01866 -0.01699 -0.00099 0.05548 0.02449 177 2PX 0.00888 -0.00542 0.00426 0.21019 0.19608 178 2PY 0.03111 0.00188 -0.01650 -0.07455 0.00619 179 2PZ -0.03830 0.00245 -0.01084 -0.13828 -0.12034 180 3S -0.05954 0.10207 -0.02482 0.19581 0.93418 181 3PX -0.05479 0.04170 -0.00440 0.50979 0.38652 182 3PY 0.02176 -0.00087 0.00398 -0.20640 0.29350 183 3PZ -0.02757 -0.00808 -0.00123 -0.33750 -0.26318 184 4XX 0.00185 -0.00650 -0.00256 0.00338 -0.01616 185 4YY 0.00868 -0.00745 0.00171 -0.00974 -0.00150 186 4ZZ -0.00263 -0.00356 0.00179 0.00277 -0.02686 187 4XY -0.00533 -0.00117 0.00086 0.02202 -0.02848 188 4XZ 0.00538 -0.00134 0.00107 0.00176 -0.01161 189 4YZ 0.00365 -0.00513 -0.00051 -0.01348 0.00894 66 67 68 69 70 V V V V V Eigenvalues -- 0.43553 0.47079 0.48268 0.48733 0.50575 1 1 C 1S 0.07624 0.00675 0.04854 0.01029 -0.00189 2 2S -0.06353 -0.11355 0.00609 0.03895 -0.02978 3 2PX -0.08882 0.10257 0.12962 -0.14288 0.01777 4 2PY 0.12632 0.06460 0.06702 -0.04998 -0.03006 5 2PZ 0.16753 -0.08927 -0.11045 0.09145 -0.30090 6 3S -2.15792 -0.00984 -2.35315 -0.27529 -0.19085 7 3PX -0.72278 -0.04434 0.78440 0.34748 -0.10182 8 3PY 1.79903 -0.04557 1.08258 0.24871 0.14253 9 3PZ 0.25986 0.15842 -2.28348 -0.26397 0.48202 10 4XX 0.00393 -0.01018 -0.01329 -0.00327 0.02659 11 4YY 0.00238 0.00731 -0.00983 -0.00005 -0.00479 12 4ZZ -0.01307 -0.00748 0.02343 0.01632 -0.01566 13 4XY -0.00540 0.00748 0.00471 0.01587 -0.01493 14 4XZ 0.00925 0.01511 0.01111 0.01678 0.00324 15 4YZ -0.01644 0.01783 -0.01283 -0.02504 0.02605 16 2 H 1S 0.08705 0.05103 -0.03837 -0.01633 -0.04425 17 2S -0.73442 0.00401 -0.27727 -0.04294 -0.05324 18 3 C 1S -0.09086 -0.00822 -0.03935 -0.01120 -0.00342 19 2S 0.02613 -0.05805 0.01486 -0.16067 -0.30073 20 2PX 0.08713 0.17994 0.01964 0.17612 -0.01664 21 2PY -0.17875 -0.04537 0.21633 0.25553 -0.10594 22 2PZ -0.06276 0.12365 -0.19488 -0.07000 0.17615 23 3S 3.40748 0.14621 1.77312 0.41734 0.32174 24 3PX 0.60512 -0.14836 0.49465 -0.20056 0.03178 25 3PY -2.40426 0.15956 1.52090 -0.30308 0.17399 26 3PZ -1.28379 -0.14646 -2.38722 0.03619 -0.18701 27 4XX 0.00366 0.00115 0.00034 0.00929 0.00717 28 4YY -0.01033 0.00334 0.02143 -0.05327 -0.02527 29 4ZZ 0.00674 -0.02072 -0.01183 0.00067 -0.04693 30 4XY 0.00265 -0.00772 0.00232 0.00506 -0.00580 31 4XZ -0.00371 0.00283 -0.00767 0.00927 0.02641 32 4YZ -0.01068 0.01671 -0.00626 -0.02106 0.00615 33 4 H 1S -0.04303 -0.00051 -0.03522 -0.10823 -0.10309 34 2S 0.99324 -0.08111 0.48793 -0.03032 -0.04182 35 5 C 1S 0.09086 -0.00823 0.03932 -0.01132 -0.00344 36 2S -0.02621 -0.05806 -0.01532 -0.16059 -0.30071 37 2PX -0.08715 0.17992 -0.01898 0.17619 -0.01668 38 2PY -0.17885 0.04507 0.21567 -0.25608 0.10594 39 2PZ 0.06272 0.12343 0.19488 -0.07063 0.17612 40 3S -3.40740 0.14724 -1.77232 0.42280 0.32231 41 3PX -0.60465 -0.14793 -0.49583 -0.19903 0.03198 42 3PY -2.40447 -0.16230 1.52128 0.29935 -0.17370 43 3PZ 1.28348 -0.14900 2.38758 0.02944 -0.18734 44 4XX -0.00365 0.00115 -0.00031 0.00929 0.00717 45 4YY 0.01031 0.00338 -0.02156 -0.05321 -0.02527 46 4ZZ -0.00674 -0.02074 0.01180 0.00065 -0.04693 47 4XY 0.00265 0.00772 0.00231 -0.00505 0.00581 48 4XZ 0.00371 0.00283 0.00768 0.00924 0.02642 49 4YZ -0.01067 -0.01670 -0.00620 0.02108 -0.00614 50 6 H 1S 0.04301 -0.00053 0.03487 -0.10830 -0.10311 51 2S -0.99328 -0.08085 -0.48811 -0.02872 -0.04162 52 7 C 1S -0.07625 0.00679 -0.04851 0.01044 -0.00188 53 2S 0.06360 -0.11350 -0.00602 0.03892 -0.02987 54 2PX 0.08873 0.10280 -0.12980 -0.14254 0.01768 55 2PY 0.12644 -0.06458 0.06712 0.04972 0.03008 56 2PZ -0.16753 -0.08945 0.11068 0.09126 -0.30087 57 3S 2.15787 -0.01209 2.35259 -0.28204 -0.19127 58 3PX 0.72244 -0.04309 -0.78389 0.34949 -0.10182 59 3PY 1.79921 0.04479 1.08151 -0.25192 -0.14297 60 3PZ -0.25973 0.15550 2.28345 -0.27040 0.48193 61 4XX -0.00391 -0.01019 0.01326 -0.00330 0.02658 62 4YY -0.00238 0.00729 0.00984 -0.00008 -0.00479 63 4ZZ 0.01308 -0.00745 -0.02338 0.01638 -0.01567 64 4XY -0.00538 -0.00750 0.00468 -0.01588 0.01493 65 4XZ -0.00925 0.01512 -0.01105 0.01681 0.00326 66 4YZ -0.01643 -0.01781 -0.01279 0.02508 -0.02604 67 8 H 1S -0.08708 0.05092 0.03838 -0.01641 -0.04426 68 2S 0.73453 0.00397 0.27723 -0.04386 -0.05337 69 9 C 1S -0.05513 -0.00113 -0.01134 0.00272 0.00002 70 2S -0.01997 -0.05975 0.00332 -0.03140 -0.02593 71 2PX -0.10090 0.13088 0.11132 0.09587 -0.10946 72 2PY 0.03742 0.13590 -0.20418 -0.18378 0.18483 73 2PZ 0.04926 0.07628 -0.06191 -0.08299 -0.07404 74 3S 1.77133 0.12269 0.10767 -0.01008 0.18506 75 3PX -1.19947 -0.12397 0.31809 -0.10258 0.06925 76 3PY -0.28978 -0.11828 -1.16072 0.16309 -0.20095 77 3PZ 1.29958 -0.12783 0.01345 0.13406 0.09842 78 4XX -0.01215 0.02857 0.02015 -0.00502 -0.00667 79 4YY 0.00251 -0.02827 -0.00834 0.02653 -0.03808 80 4ZZ 0.00425 -0.01172 -0.01231 -0.02126 0.04462 81 4XY -0.00209 0.01470 -0.00866 0.00411 -0.02389 82 4XZ 0.02779 0.00254 0.00739 0.01478 -0.02430 83 4YZ -0.00110 0.01623 0.00117 -0.00474 -0.00339 84 10 C 1S 0.05513 -0.00113 0.01134 0.00267 0.00001 85 2S 0.01997 -0.05976 -0.00348 -0.03135 -0.02594 86 2PX 0.10084 0.13111 -0.11090 0.09609 -0.10945 87 2PY 0.03744 -0.13574 -0.20405 0.18441 -0.18479 88 2PZ -0.04934 0.07607 0.06170 -0.08309 -0.07408 89 3S -1.77139 0.12246 -0.10734 -0.00962 0.18533 90 3PX 1.19933 -0.12333 -0.31844 -0.10185 0.06902 91 3PY -0.28929 0.11972 -1.16090 -0.15990 0.20098 92 3PZ -1.29989 -0.12829 -0.01344 0.13434 0.09875 93 4XX 0.01213 0.02860 -0.02011 -0.00497 -0.00667 94 4YY -0.00252 -0.02827 0.00833 0.02650 -0.03808 95 4ZZ -0.00422 -0.01175 0.01225 -0.02129 0.04462 96 4XY -0.00208 -0.01470 -0.00867 -0.00409 0.02390 97 4XZ -0.02780 0.00252 -0.00734 0.01481 -0.02427 98 4YZ -0.00111 -0.01624 0.00117 0.00476 0.00336 99 11 H 1S 0.06894 -0.07656 -0.05937 -0.02486 0.12947 100 2S 0.25749 -0.03260 0.21478 0.05760 -0.04959 101 12 H 1S -0.04495 0.11394 -0.06250 0.00756 -0.11357 102 2S -0.28595 -0.09343 0.03028 -0.03077 0.04429 103 13 H 1S -0.06895 -0.07671 0.05926 -0.02499 0.12948 104 2S -0.25756 -0.03265 -0.21476 0.05828 -0.04950 105 14 H 1S 0.04495 0.11387 0.06270 0.00738 -0.11362 106 2S 0.28597 -0.09331 -0.03049 -0.03077 0.04426 107 15 C 1S 0.00000 0.00506 0.00001 0.00297 0.01420 108 2S 0.00001 -0.28760 -0.00053 -0.24101 -0.11648 109 2PX -0.00002 -0.37674 -0.00093 -0.46260 -0.23539 110 2PY -0.07959 0.00004 -0.21602 0.00024 0.00007 111 2PZ -0.00003 0.16340 0.00007 -0.04661 -0.07761 112 3S -0.00001 0.77668 0.00135 0.56236 0.14425 113 3PX 0.00005 0.81107 0.00215 1.06142 0.34040 114 3PY 0.00698 0.00008 0.25590 -0.00008 -0.00005 115 3PZ 0.00009 -0.35809 -0.00010 0.13605 0.27202 116 4XX 0.00001 -0.02732 -0.00001 0.00525 0.01892 117 4YY -0.00001 0.04092 0.00005 0.01631 0.01113 118 4ZZ 0.00000 -0.00171 -0.00003 -0.02057 -0.01368 119 4XY 0.00517 -0.00002 0.01082 -0.00002 -0.00001 120 4XZ 0.00000 0.00232 0.00005 0.03194 0.00198 121 4YZ -0.00290 0.00001 0.00305 0.00000 0.00001 122 16 C 1S 0.01375 -0.00816 0.01267 0.00981 0.01873 123 2S -0.03207 -0.19192 -0.08238 0.04594 -0.10567 124 2PX 0.05429 -0.08924 0.13634 -0.15328 0.04658 125 2PY 0.01524 -0.31211 0.03312 0.03236 0.15503 126 2PZ -0.00723 0.19966 -0.03021 -0.18375 -0.25134 127 3S -0.22194 0.04051 0.02827 -0.00065 0.07847 128 3PX -0.07277 0.10069 -0.13392 0.26882 -0.00635 129 3PY -0.00528 0.40007 0.15566 -0.11782 -0.13879 130 3PZ 0.00633 -0.28622 0.04618 0.14180 0.28012 131 4XX -0.00093 0.01308 -0.01041 0.01256 -0.01138 132 4YY -0.00050 -0.06762 -0.00208 0.00049 -0.00395 133 4ZZ 0.00005 0.00998 0.00935 0.00673 0.01966 134 4XY 0.00124 0.00022 0.00382 -0.00751 0.01784 135 4XZ -0.00357 0.03393 -0.00251 -0.01447 -0.01265 136 4YZ -0.00073 0.00280 -0.00339 0.01021 -0.00185 137 17 C 1S -0.01374 -0.00812 -0.01264 0.00985 0.01875 138 2S 0.03215 -0.19195 0.08233 0.04563 -0.10572 139 2PX -0.05427 -0.08917 -0.13686 -0.15286 0.04672 140 2PY 0.01505 0.31224 0.03324 -0.03252 -0.15496 141 2PZ 0.00707 0.19952 0.02995 -0.18385 -0.25132 142 3S 0.22188 0.03982 -0.02829 -0.00044 0.07825 143 3PX 0.07288 0.10103 0.13486 0.26848 -0.00650 144 3PY -0.00508 -0.39979 0.15574 0.11731 0.13891 145 3PZ -0.00622 -0.28657 -0.04620 0.14197 0.28014 146 4XX 0.00093 0.01306 0.01047 0.01254 -0.01139 147 4YY 0.00053 -0.06759 0.00202 0.00046 -0.00393 148 4ZZ -0.00005 0.00999 -0.00933 0.00676 0.01967 149 4XY 0.00125 -0.00023 0.00384 0.00750 -0.01784 150 4XZ 0.00354 0.03392 0.00249 -0.01448 -0.01265 151 4YZ -0.00073 -0.00282 -0.00341 -0.01020 0.00185 152 18 H 1S -0.00002 0.03608 -0.00005 -0.06180 -0.02961 153 2S -0.00003 0.02058 -0.00002 -0.03602 -0.12329 154 19 H 1S 0.02031 -0.12554 0.04238 0.08154 0.11491 155 2S 0.14673 0.00120 0.22656 -0.14858 0.09038 156 20 H 1S -0.02024 -0.12544 -0.04236 0.08165 0.11496 157 2S -0.14677 0.00088 -0.22698 -0.14785 0.09040 158 21 H 1S 0.00004 -0.00255 0.00031 0.19719 0.08031 159 2S 0.00003 0.02728 0.00032 0.20371 0.12804 160 22 O 1S 0.00431 0.01239 0.00557 -0.00026 -0.00860 161 2S -0.03214 -0.00221 -0.01282 0.08491 0.06231 162 2PX -0.06332 -0.10439 -0.05511 -0.05966 -0.02806 163 2PY -0.01034 -0.06610 -0.01708 -0.04702 -0.10934 164 2PZ 0.00571 0.02799 0.03804 -0.08030 -0.14360 165 3S 0.00767 -0.31725 -0.07987 -0.41191 -0.21018 166 3PX -0.03930 0.07215 -0.01401 -0.03361 -0.02312 167 3PY -0.00049 0.28058 0.00159 0.14226 0.05515 168 3PZ 0.02357 0.03016 0.01564 -0.09142 -0.03178 169 4XX -0.00494 0.03483 -0.00563 0.01420 -0.00661 170 4YY -0.01061 -0.06146 -0.00721 -0.01549 -0.00581 171 4ZZ -0.00236 0.03796 0.01314 0.04760 0.01195 172 4XY -0.00459 -0.02823 -0.02225 -0.02600 -0.00353 173 4XZ 0.00106 0.00407 -0.00737 0.01172 0.03734 174 4YZ 0.00452 0.01166 0.01164 0.00592 -0.00327 175 23 O 1S -0.00432 0.01240 -0.00556 -0.00025 -0.00860 176 2S 0.03217 -0.00221 0.01310 0.08483 0.06231 177 2PX 0.06333 -0.10448 0.05483 -0.05989 -0.02810 178 2PY -0.01033 0.06611 -0.01681 0.04705 0.10935 179 2PZ -0.00579 0.02805 -0.03824 -0.08016 -0.14356 180 3S -0.00765 -0.31759 0.07821 -0.41190 -0.21017 181 3PX 0.03931 0.07195 0.01405 -0.03377 -0.02314 182 3PY -0.00042 -0.28064 0.00081 -0.14217 -0.05515 183 3PZ -0.02365 0.03028 -0.01588 -0.09134 -0.03179 184 4XX 0.00493 0.03483 0.00572 0.01418 -0.00662 185 4YY 0.01063 -0.06146 0.00709 -0.01553 -0.00582 186 4ZZ 0.00235 0.03797 -0.01295 0.04762 0.01196 187 4XY -0.00460 0.02825 -0.02214 0.02605 0.00355 188 4XZ -0.00105 0.00408 0.00740 0.01170 0.03734 189 4YZ 0.00453 -0.01167 0.01161 -0.00596 0.00325 71 72 73 74 75 V V V V V Eigenvalues -- 0.53041 0.53413 0.54683 0.57017 0.57364 1 1 C 1S 0.00181 0.00640 -0.01238 0.03623 0.00199 2 2S 0.08229 0.08021 0.01313 -0.00560 0.09626 3 2PX 0.14726 -0.04276 0.06958 0.05099 0.06607 4 2PY -0.00094 -0.05718 -0.00184 0.18342 0.07661 5 2PZ 0.09200 -0.06571 0.01914 0.07971 0.33044 6 3S 0.22455 -0.11490 0.40036 0.11950 0.98728 7 3PX -0.20442 0.20655 -0.15628 -0.10498 -0.16727 8 3PY -0.25399 0.02899 -0.21102 -0.21759 -0.74847 9 3PZ -0.09846 0.20512 0.23154 -0.34036 -0.27380 10 4XX 0.01061 0.00341 0.00585 -0.03057 -0.03519 11 4YY -0.03745 0.00017 -0.00460 0.05785 0.03449 12 4ZZ 0.04562 0.02348 -0.00108 0.01554 0.03997 13 4XY -0.02721 -0.00438 -0.01740 -0.03775 -0.04108 14 4XZ -0.03814 -0.01286 -0.00015 -0.04577 -0.04331 15 4YZ 0.00373 0.02367 0.00350 -0.01379 0.00825 16 2 H 1S -0.12431 -0.02798 -0.01477 0.33716 0.18041 17 2S 0.21081 0.08925 0.04630 -0.05317 0.22126 18 3 C 1S -0.00562 0.00200 0.00160 -0.01625 0.03642 19 2S 0.24084 0.11958 -0.02479 0.08071 0.12765 20 2PX 0.24284 0.12587 0.08479 0.17259 0.16692 21 2PY -0.09195 -0.12625 -0.01592 0.24956 0.29985 22 2PZ -0.05639 0.02626 0.08678 -0.04463 -0.04137 23 3S -0.30195 -0.10558 -0.15463 -0.03152 -0.75107 24 3PX -0.16753 -0.13411 -0.20800 -0.08632 -0.26218 25 3PY 0.12970 0.17898 -0.16464 -0.26558 -0.29204 26 3PZ 0.14587 -0.02342 0.23853 -0.02477 0.61155 27 4XX -0.00142 -0.00623 -0.00008 0.00772 -0.02761 28 4YY 0.04623 0.03417 -0.00226 -0.01864 0.06986 29 4ZZ -0.01635 0.00044 -0.00633 0.00424 0.01068 30 4XY -0.00381 -0.00182 0.00232 -0.02933 0.00345 31 4XZ 0.00870 0.01227 -0.00541 -0.01513 -0.02865 32 4YZ -0.03572 -0.00739 0.00001 0.03010 -0.00745 33 4 H 1S -0.12813 -0.05329 -0.01333 0.12704 0.16243 34 2S 0.09590 0.02621 -0.10854 -0.04024 -0.09927 35 5 C 1S -0.00564 0.00200 -0.00158 -0.01602 -0.03651 36 2S 0.24090 0.11960 0.02485 0.08138 -0.12719 37 2PX 0.24281 0.12598 -0.08510 0.17305 -0.16598 38 2PY 0.09192 0.12628 -0.01558 -0.25102 0.29845 39 2PZ -0.05650 0.02639 -0.08669 -0.04503 0.04113 40 3S -0.30123 -0.10594 0.15466 -0.03623 0.75110 41 3PX -0.16721 -0.13435 0.20818 -0.08755 0.26178 42 3PY -0.13009 -0.17868 -0.16495 0.26721 -0.29043 43 3PZ 0.14497 -0.02292 -0.23871 -0.02058 -0.61178 44 4XX -0.00142 -0.00623 0.00006 0.00755 0.02766 45 4YY 0.04624 0.03417 0.00231 -0.01826 -0.06995 46 4ZZ -0.01634 0.00043 0.00637 0.00432 -0.01065 47 4XY 0.00380 0.00181 0.00229 0.02933 0.00361 48 4XZ 0.00869 0.01226 0.00541 -0.01525 0.02857 49 4YZ 0.03573 0.00740 0.00001 -0.03007 -0.00759 50 6 H 1S -0.12812 -0.05330 0.01335 0.12798 -0.16183 51 2S 0.09620 0.02603 0.10852 -0.04101 0.09912 52 7 C 1S 0.00184 0.00639 0.01237 0.03623 -0.00180 53 2S 0.08235 0.08025 -0.01299 -0.00501 -0.09633 54 2PX 0.14734 -0.04261 -0.06980 0.05085 -0.06570 55 2PY 0.00090 0.05719 -0.00160 -0.18368 0.07579 56 2PZ 0.09197 -0.06564 -0.01932 0.08143 -0.32988 57 3S 0.22351 -0.11410 -0.40085 0.12485 -0.98668 58 3PX -0.20428 0.20609 0.15691 -0.10534 0.16675 59 3PY 0.25346 -0.02860 -0.21148 0.22159 -0.74780 60 3PZ -0.09920 0.20542 -0.23102 -0.34098 0.27163 61 4XX 0.01059 0.00341 -0.00583 -0.03078 0.03505 62 4YY -0.03742 0.00018 0.00460 0.05806 -0.03423 63 4ZZ 0.04564 0.02348 0.00108 0.01575 -0.03987 64 4XY 0.02722 0.00442 -0.01742 0.03791 -0.04087 65 4XZ -0.03815 -0.01287 0.00018 -0.04598 0.04308 66 4YZ -0.00375 -0.02368 0.00345 0.01374 0.00834 67 8 H 1S -0.12425 -0.02796 0.01468 0.33811 -0.17873 68 2S 0.21064 0.08934 -0.04640 -0.05197 -0.22168 69 9 C 1S -0.00372 -0.00175 0.00775 -0.00966 -0.00367 70 2S 0.16912 0.03709 -0.02047 0.09762 0.18386 71 2PX -0.24015 0.03482 -0.04970 -0.27552 -0.23702 72 2PY -0.06763 0.12050 0.04412 0.26271 -0.02265 73 2PZ 0.31673 0.21476 0.03913 0.08008 0.24423 74 3S -0.22621 -0.07062 -0.06333 -0.35669 -0.84506 75 3PX 0.27768 -0.08091 0.11503 0.36200 0.57336 76 3PY 0.08987 -0.17371 0.08150 -0.36001 0.36697 77 3PZ -0.34780 -0.29454 -0.08871 -0.02329 -0.63972 78 4XX 0.00603 0.04765 -0.01005 0.00002 0.01473 79 4YY 0.03990 -0.01704 0.00309 -0.02774 -0.00243 80 4ZZ -0.01984 -0.02358 0.00545 0.01842 -0.00920 81 4XY -0.00551 0.01683 0.00020 0.01244 0.00700 82 4XZ -0.02069 0.00026 -0.00983 0.00230 0.00236 83 4YZ 0.01702 0.03135 0.00039 -0.03900 -0.00763 84 10 C 1S -0.00373 -0.00174 -0.00775 -0.00969 0.00362 85 2S 0.16917 0.03709 0.02033 0.09868 -0.18336 86 2PX -0.24003 0.03470 0.05008 -0.27648 0.23559 87 2PY 0.06760 -0.12067 0.04381 -0.26251 -0.02407 88 2PZ 0.31682 0.21484 -0.03914 0.08123 -0.24387 89 3S -0.22610 -0.07080 0.06346 -0.36135 0.84314 90 3PX 0.27762 -0.08066 -0.11559 0.36440 -0.57148 91 3PY -0.08934 0.17358 0.08200 0.35764 0.36890 92 3PZ -0.34782 -0.29461 0.08863 -0.02637 0.63993 93 4XX 0.00602 0.04764 0.01014 0.00013 -0.01470 94 4YY 0.03990 -0.01702 -0.00318 -0.02779 0.00227 95 4ZZ -0.01983 -0.02358 -0.00547 0.01839 0.00929 96 4XY 0.00552 -0.01682 0.00018 -0.01249 0.00694 97 4XZ -0.02069 0.00022 0.00985 0.00235 -0.00232 98 4YZ -0.01700 -0.03134 0.00033 0.03903 -0.00745 99 11 H 1S -0.14624 -0.15765 0.01556 0.11151 -0.09385 100 2S 0.08344 0.04372 0.01413 0.02308 -0.12907 101 12 H 1S -0.01739 0.14798 0.02524 0.01431 -0.05034 102 2S 0.03832 -0.08100 -0.01909 -0.02970 0.08256 103 13 H 1S -0.14622 -0.15763 -0.01569 0.11104 0.09438 104 2S 0.08353 0.04376 -0.01419 0.02233 0.12932 105 14 H 1S -0.01736 0.14805 -0.02496 0.01402 0.05050 106 2S 0.03831 -0.08102 0.01895 -0.02911 -0.08272 107 15 C 1S 0.01473 -0.02378 -0.00004 -0.00488 -0.00001 108 2S -0.12781 0.14539 0.00025 0.04262 0.00011 109 2PX -0.25167 0.23488 0.00035 -0.00945 -0.00001 110 2PY -0.00043 0.00080 -0.84188 0.00005 -0.01948 111 2PZ 0.11812 -0.27319 -0.00020 -0.17861 -0.00046 112 3S 0.19843 -0.25657 -0.00037 -0.05985 -0.00019 113 3PX 0.42793 -0.21534 -0.00007 -0.01921 -0.00005 114 3PY 0.00077 -0.00137 1.45709 -0.00011 0.06853 115 3PZ -0.20287 0.57015 0.00027 0.50278 0.00131 116 4XX -0.00473 0.01346 -0.00001 0.00460 0.00001 117 4YY 0.03148 -0.02832 -0.00004 -0.01604 -0.00004 118 4ZZ 0.00013 -0.02568 -0.00001 -0.00235 -0.00001 119 4XY 0.00003 -0.00006 0.07803 0.00004 -0.00731 120 4XZ -0.00641 0.03329 0.00006 0.01475 0.00004 121 4YZ -0.00001 0.00003 -0.03728 -0.00006 0.01230 122 16 C 1S 0.01554 -0.00732 -0.05309 0.00444 -0.01013 123 2S 0.06390 0.23101 0.12365 0.14816 -0.21205 124 2PX 0.20944 -0.39001 -0.17007 0.11852 -0.05084 125 2PY 0.15264 0.00939 0.03922 -0.07975 0.12192 126 2PZ 0.00111 -0.07398 0.09117 0.01615 -0.24517 127 3S 0.00935 -0.30060 1.13729 -0.45174 0.77680 128 3PX -0.16613 0.49375 -0.11868 -0.18139 -0.01641 129 3PY -0.28966 0.00579 0.91187 0.28426 0.03927 130 3PZ -0.11866 0.05467 0.34831 -0.00970 0.69104 131 4XX 0.00583 -0.01554 -0.01098 -0.02038 0.00929 132 4YY 0.01923 0.03912 0.00181 0.01244 -0.02741 133 4ZZ 0.00674 -0.00922 -0.00149 0.03423 -0.00802 134 4XY 0.01433 -0.04176 0.01508 0.02005 0.00523 135 4XZ -0.01461 -0.00765 0.02098 -0.00390 -0.00572 136 4YZ -0.01255 0.03257 -0.01286 0.03678 0.00167 137 17 C 1S 0.01560 -0.00742 0.05307 0.00439 0.01016 138 2S 0.06374 0.23111 -0.12314 0.14695 0.21285 139 2PX 0.20954 -0.39035 0.16903 0.11890 0.05130 140 2PY -0.15257 -0.00955 0.03912 0.07863 0.12218 141 2PZ 0.00104 -0.07385 -0.09121 0.01462 0.24519 142 3S 0.00833 -0.29862 -1.13787 -0.44797 -0.77911 143 3PX -0.16585 0.49368 0.12007 -0.18274 0.01563 144 3PY 0.29040 -0.00695 0.91207 -0.28376 0.03813 145 3PZ -0.11904 0.05533 -0.34812 -0.00620 -0.69115 146 4XX 0.00582 -0.01555 0.01096 -0.02028 -0.00939 147 4YY 0.01924 0.03909 -0.00171 0.01222 0.02749 148 4ZZ 0.00674 -0.00923 0.00143 0.03423 0.00817 149 4XY -0.01432 0.04174 0.01519 -0.02007 0.00514 150 4XZ -0.01463 -0.00761 -0.02099 -0.00396 0.00569 151 4YZ 0.01254 -0.03254 -0.01291 -0.03678 0.00150 152 18 H 1S 0.04499 -0.16939 -0.00010 -0.05849 -0.00016 153 2S 0.04739 -0.08206 0.00012 -0.22640 -0.00057 154 19 H 1S -0.02018 0.11942 -0.06587 0.15098 -0.02189 155 2S -0.14225 -0.07749 0.44095 0.11664 0.13773 156 20 H 1S -0.02013 0.11925 0.06600 0.15078 0.02257 157 2S -0.14257 -0.07683 -0.44097 0.11711 -0.13725 158 21 H 1S 0.01055 0.13752 0.00021 0.04860 0.00014 159 2S 0.06607 0.09242 0.00010 0.11438 0.00031 160 22 O 1S -0.00684 0.00081 -0.01246 -0.00456 -0.00379 161 2S 0.07975 -0.16992 0.09209 -0.00835 0.00544 162 2PX -0.01616 -0.07246 -0.00410 -0.00787 -0.01595 163 2PY -0.15964 0.18311 -0.28437 0.08640 0.05015 164 2PZ -0.04359 -0.03347 -0.05233 -0.04953 0.06431 165 3S -0.26395 0.62578 -0.39507 0.15461 0.27131 166 3PX 0.03693 0.03145 0.30869 0.04001 0.14022 167 3PY 0.07318 -0.20201 0.03541 -0.04227 -0.05928 168 3PZ 0.04924 -0.15982 -0.11013 -0.07096 -0.05643 169 4XX 0.01480 -0.04574 -0.02727 0.00288 0.02929 170 4YY -0.01481 -0.00482 -0.00369 0.00237 -0.00241 171 4ZZ 0.01596 -0.05300 0.02124 -0.01113 -0.00329 172 4XY -0.00097 -0.00515 -0.06195 -0.00503 -0.01649 173 4XZ 0.02726 -0.04395 0.04608 0.00004 -0.02627 174 4YZ -0.00165 0.00884 0.01952 -0.00624 -0.00080 175 23 O 1S -0.00683 0.00079 0.01249 -0.00457 0.00376 176 2S 0.07967 -0.16976 -0.09242 -0.00830 -0.00552 177 2PX -0.01615 -0.07245 0.00402 -0.00806 0.01587 178 2PY 0.15938 -0.18263 -0.28483 -0.08686 0.04975 179 2PZ -0.04353 -0.03355 0.05237 -0.04905 -0.06455 180 3S -0.26361 0.62509 0.39612 0.15642 -0.27039 181 3PX 0.03661 0.03203 -0.30865 0.04065 -0.13999 182 3PY -0.07314 0.20194 0.03570 0.04266 -0.05898 183 3PZ 0.04938 -0.16005 0.10980 -0.07140 0.05607 184 4XX 0.01482 -0.04577 0.02722 0.00309 -0.02929 185 4YY -0.01481 -0.00482 0.00371 0.00237 0.00241 186 4ZZ 0.01594 -0.05296 -0.02131 -0.01111 0.00321 187 4XY 0.00091 0.00526 -0.06197 0.00513 -0.01647 188 4XZ 0.02722 -0.04387 -0.04622 -0.00020 0.02626 189 4YZ 0.00166 -0.00887 0.01951 0.00622 -0.00077 76 77 78 79 80 V V V V V Eigenvalues -- 0.58249 0.58292 0.60597 0.62646 0.64668 1 1 C 1S 0.00896 -0.00918 0.02909 0.02170 -0.02629 2 2S 0.08485 0.05835 -0.18623 0.03484 0.02392 3 2PX -0.02471 -0.31476 0.00979 0.32429 -0.16983 4 2PY -0.08323 -0.13307 0.06476 -0.14514 -0.05262 5 2PZ 0.07055 0.07190 -0.13889 0.12557 0.36220 6 3S -0.15926 0.29885 0.35841 -0.46948 -0.01185 7 3PX 0.07138 0.28658 -0.07167 -0.31024 0.15385 8 3PY 0.26330 -0.03373 -0.04283 0.97377 0.04412 9 3PZ -0.24668 0.53696 -0.00900 -0.40589 -0.12388 10 4XX -0.00085 -0.00091 0.00582 0.01252 0.01638 11 4YY 0.00413 0.01020 -0.03164 -0.02121 -0.03421 12 4ZZ 0.01258 -0.00544 0.03950 0.02512 -0.01697 13 4XY -0.02303 0.02037 0.02104 -0.01566 0.01089 14 4XZ -0.01229 0.00565 -0.05174 0.02294 0.04421 15 4YZ 0.00242 0.01001 -0.01166 -0.02276 0.01009 16 2 H 1S 0.04963 -0.01698 -0.06012 -0.04093 -0.15375 17 2S -0.08956 0.05155 0.08306 -0.42055 0.05199 18 3 C 1S 0.00545 0.03427 -0.03174 -0.01268 0.05545 19 2S 0.12994 -0.03280 -0.25532 -0.05688 -0.18087 20 2PX -0.27652 -0.22664 -0.28203 0.07765 -0.04379 21 2PY -0.05214 -0.00523 0.17030 0.15604 0.20111 22 2PZ -0.11062 -0.03304 -0.37527 -0.06255 0.11231 23 3S 0.08850 -0.46010 0.36799 0.53617 0.25872 24 3PX 0.24705 0.02478 0.26724 0.01731 -0.05754 25 3PY 0.07882 -0.24415 -0.10793 -0.23221 -0.45534 26 3PZ -0.01981 0.70376 0.43452 -0.23756 0.19062 27 4XX -0.00707 -0.01976 0.00896 0.02720 -0.03743 28 4YY 0.02011 0.00687 -0.04866 -0.03033 0.04945 29 4ZZ 0.01889 0.03045 -0.06213 -0.00617 0.02545 30 4XY 0.00819 -0.00548 0.03206 0.00824 0.00423 31 4XZ -0.02577 0.00198 0.07267 -0.02848 -0.02728 32 4YZ -0.00020 -0.00213 0.00733 -0.02141 -0.01832 33 4 H 1S 0.05323 0.07956 -0.31626 -0.09197 0.17404 34 2S 0.01888 -0.21867 -0.00291 0.11503 -0.10989 35 5 C 1S 0.00616 -0.03417 -0.03173 -0.01266 -0.05547 36 2S 0.12926 0.03558 -0.25533 -0.05689 0.18070 37 2PX -0.28132 0.22075 -0.28206 0.07781 0.04381 38 2PY 0.05214 -0.00453 -0.17027 -0.15627 0.20100 39 2PZ -0.11140 0.03051 -0.37529 -0.06264 -0.11231 40 3S 0.07918 0.46210 0.36786 0.53647 -0.25854 41 3PX 0.24774 -0.01941 0.26721 0.01716 0.05753 42 3PY -0.07386 -0.24515 0.10802 0.23223 -0.45513 43 3PZ -0.00535 -0.70415 0.43475 -0.23773 -0.19069 44 4XX -0.00749 0.01963 0.00897 0.02718 0.03745 45 4YY 0.02026 -0.00650 -0.04867 -0.03029 -0.04948 46 4ZZ 0.01953 -0.03004 -0.06212 -0.00617 -0.02548 47 4XY -0.00807 -0.00561 -0.03206 -0.00822 0.00424 48 4XZ -0.02572 -0.00255 0.07267 -0.02849 0.02729 49 4YZ 0.00024 -0.00219 -0.00731 0.02142 -0.01833 50 6 H 1S 0.05490 -0.07819 -0.31625 -0.09189 -0.17409 51 2S 0.01439 0.21897 -0.00297 0.11513 0.10984 52 7 C 1S 0.00879 0.00944 0.02909 0.02171 0.02630 53 2S 0.08605 -0.05653 -0.18624 0.03479 -0.02397 54 2PX -0.03153 0.31424 0.00971 0.32409 0.16989 55 2PY 0.08599 -0.13146 -0.06472 0.14504 -0.05259 56 2PZ 0.07204 -0.07030 -0.13888 0.12583 -0.36230 57 3S -0.15333 -0.30228 0.35865 -0.46938 0.01176 58 3PX 0.07778 -0.28497 -0.07155 -0.30962 -0.15380 59 3PY -0.26270 -0.03937 0.04290 -0.97349 0.04397 60 3PZ -0.23588 -0.54262 -0.00881 -0.40683 0.12407 61 4XX -0.00089 0.00084 0.00583 0.01250 -0.01639 62 4YY 0.00437 -0.01000 -0.03165 -0.02121 0.03422 63 4ZZ 0.01246 0.00574 0.03951 0.02515 0.01698 64 4XY 0.02259 0.02093 -0.02103 0.01568 0.01089 65 4XZ -0.01217 -0.00598 -0.05175 0.02293 -0.04419 66 4YZ -0.00263 0.00998 0.01163 0.02274 0.01009 67 8 H 1S 0.04930 0.01862 -0.06013 -0.04090 0.15379 68 2S -0.08854 -0.05376 0.08308 -0.42050 -0.05210 69 9 C 1S -0.00584 -0.00325 -0.01173 -0.00302 -0.02000 70 2S 0.00869 0.03741 0.07003 -0.06147 0.05903 71 2PX -0.01261 0.09660 -0.13855 0.11857 0.17775 72 2PY 0.27902 -0.02406 0.09686 0.27479 -0.27645 73 2PZ -0.03250 -0.05789 0.14592 -0.15839 -0.13701 74 3S -0.24651 -0.12162 -0.03676 -0.09584 -0.38042 75 3PX 0.02391 -0.28169 0.27192 -0.31631 -0.48869 76 3PY -0.50256 0.33785 -0.07037 -0.64369 0.55974 77 3PZ 0.09813 0.11748 -0.24094 0.47759 0.39472 78 4XX 0.01847 0.01575 0.00732 0.02496 -0.00748 79 4YY -0.05376 -0.00857 0.01426 -0.06543 -0.03103 80 4ZZ 0.01854 -0.00016 -0.01550 0.01610 0.01499 81 4XY -0.01125 0.00916 -0.01495 -0.03493 0.00995 82 4XZ 0.01919 0.01869 -0.00465 0.02931 0.03333 83 4YZ 0.00131 -0.00670 0.01441 0.03397 -0.00648 84 10 C 1S -0.00592 0.00311 -0.01173 -0.00306 0.02000 85 2S 0.00960 -0.03711 0.07004 -0.06115 -0.05906 86 2PX -0.01062 -0.09719 -0.13853 0.11838 -0.17759 87 2PY -0.27827 -0.03065 -0.09696 -0.27427 -0.27656 88 2PZ -0.03377 0.05723 0.14591 -0.15844 0.13694 89 3S -0.24940 0.11568 -0.03676 -0.09708 0.38040 90 3PX 0.01820 0.28252 0.27177 -0.31569 0.48830 91 3PY 0.49527 0.34951 0.07052 0.64275 0.56003 92 3PZ 0.10072 -0.11518 -0.24108 0.47753 -0.39460 93 4XX 0.01882 -0.01535 0.00731 0.02499 0.00748 94 4YY -0.05394 0.00733 0.01427 -0.06544 0.03101 95 4ZZ 0.01853 0.00061 -0.01550 0.01608 -0.01498 96 4XY 0.01105 0.00937 0.01495 0.03491 0.00994 97 4XZ 0.01960 -0.01824 -0.00464 0.02935 -0.03332 98 4YZ -0.00119 -0.00668 -0.01440 -0.03399 -0.00650 99 11 H 1S 0.05008 0.00977 -0.15019 0.03704 0.02386 100 2S 0.05695 -0.08766 -0.01938 0.23096 -0.03210 101 12 H 1S 0.04364 -0.01009 -0.09629 0.10368 0.02487 102 2S -0.00720 0.09268 -0.08769 0.14003 -0.04382 103 13 H 1S 0.05026 -0.00852 -0.15017 0.03694 -0.02391 104 2S 0.05516 0.08898 -0.01946 0.23079 0.03218 105 14 H 1S 0.04342 0.01113 -0.09629 0.10372 -0.02471 106 2S -0.00514 -0.09289 -0.08776 0.14026 0.04388 107 15 C 1S 0.01340 0.00014 -0.00393 -0.00911 0.00000 108 2S -0.13397 -0.00135 0.01472 0.00593 -0.00004 109 2PX -0.31996 -0.00341 0.04692 0.11446 0.00002 110 2PY 0.00337 -0.28189 -0.00003 0.00008 0.00420 111 2PZ 0.27998 0.00288 -0.03438 -0.08438 0.00001 112 3S 0.20443 0.00203 0.07413 0.04503 0.00008 113 3PX 1.23083 0.01321 -0.08573 -0.44242 -0.00019 114 3PY -0.00553 0.46377 0.00006 -0.00017 -0.04126 115 3PZ -0.95309 -0.00992 0.09740 0.31089 0.00001 116 4XX -0.02721 -0.00028 -0.00286 0.01226 0.00000 117 4YY 0.03111 0.00032 0.00299 0.02448 0.00000 118 4ZZ 0.03339 0.00037 -0.00041 -0.05077 -0.00001 119 4XY -0.00006 0.00163 0.00000 -0.00001 0.00911 120 4XZ 0.03156 0.00035 -0.00662 -0.01386 -0.00002 121 4YZ -0.00020 0.02017 0.00000 0.00000 0.00019 122 16 C 1S 0.01732 -0.01916 -0.01706 -0.00678 0.02230 123 2S 0.29043 -0.05616 -0.03842 -0.11542 0.01565 124 2PX -0.15674 0.40816 -0.01957 -0.05588 -0.07502 125 2PY 0.16771 0.32342 -0.18690 0.12281 -0.33182 126 2PZ 0.14019 -0.13068 0.03316 -0.06768 0.14263 127 3S -0.16382 0.37534 -0.12908 0.36380 0.14454 128 3PX 0.45305 -1.04656 0.00354 -0.00374 0.25002 129 3PY -0.46818 -0.06938 0.39700 -0.31361 0.76149 130 3PZ -0.25140 0.10950 0.04095 -0.04635 -0.13344 131 4XX 0.01741 0.03031 -0.01017 0.01019 -0.04522 132 4YY 0.04912 -0.05284 -0.02621 0.00999 0.06452 133 4ZZ -0.02209 0.02917 -0.00097 -0.03992 -0.00359 134 4XY -0.03354 -0.00115 -0.00223 0.00512 0.00139 135 4XZ -0.02810 -0.00475 0.00234 0.01019 -0.00388 136 4YZ 0.02374 -0.01247 -0.00915 -0.05938 0.00983 137 17 C 1S 0.01685 0.01954 -0.01705 -0.00681 -0.02230 138 2S 0.28916 0.06260 -0.03837 -0.11545 -0.01591 139 2PX -0.14796 -0.41137 -0.01958 -0.05576 0.07514 140 2PY -0.17491 0.31966 0.18693 -0.12292 -0.33189 141 2PZ 0.13732 0.13356 0.03312 -0.06769 -0.14276 142 3S -0.15487 -0.37913 -0.12937 0.36464 -0.14405 143 3PX 0.43015 1.05597 0.00367 -0.00426 -0.25028 144 3PY 0.46916 -0.05932 -0.39697 0.31309 0.76163 145 3PZ -0.24875 -0.11462 0.04080 -0.04620 0.13369 146 4XX 0.01808 -0.02996 -0.01017 0.01020 0.04523 147 4YY 0.04792 0.05393 -0.02620 0.00996 -0.06454 148 4ZZ -0.02145 -0.02961 -0.00097 -0.03991 0.00357 149 4XY 0.03355 -0.00045 0.00223 -0.00512 0.00137 150 4XZ -0.02817 0.00413 0.00234 0.01019 0.00388 151 4YZ -0.02343 -0.01301 0.00914 0.05939 0.00984 152 18 H 1S 0.23722 0.00255 -0.02151 -0.21988 -0.00003 153 2S 0.56494 0.00594 -0.08096 -0.10702 -0.00006 154 19 H 1S 0.08092 -0.11185 -0.04663 -0.29989 0.19573 155 2S -0.34671 0.08087 0.19253 -0.04794 0.13938 156 20 H 1S 0.07830 0.11372 -0.04661 -0.29999 -0.19581 157 2S -0.34445 -0.08808 0.19240 -0.04765 -0.13934 158 21 H 1S 0.20370 0.00226 -0.03738 -0.10435 -0.00010 159 2S 0.10917 0.00126 0.00861 -0.05221 -0.00004 160 22 O 1S -0.00069 -0.00090 0.00392 0.00281 0.00559 161 2S 0.14395 0.07680 -0.02415 -0.12871 -0.01189 162 2PX -0.02868 -0.06702 -0.01765 -0.02358 0.08606 163 2PY -0.05462 0.03309 0.03972 -0.12461 -0.05804 164 2PZ 0.11840 0.08485 0.00204 -0.03877 0.05792 165 3S -0.42015 0.11714 0.05892 0.22988 -0.23284 166 3PX 0.02725 0.06928 0.02953 0.00902 -0.13494 167 3PY 0.09479 -0.04810 0.06801 -0.04131 0.00770 168 3PZ -0.04405 -0.16757 -0.01204 0.04081 0.02856 169 4XX 0.04395 0.04176 0.00666 -0.04048 -0.03514 170 4YY 0.01071 0.01314 -0.00892 -0.03629 0.01874 171 4ZZ 0.05684 0.04150 -0.00432 -0.04204 0.00241 172 4XY -0.02313 -0.03616 -0.00070 0.02321 0.00376 173 4XZ -0.02157 -0.05888 -0.01144 0.00164 0.02441 174 4YZ 0.01641 0.02170 0.00410 -0.00720 -0.00300 175 23 O 1S -0.00072 0.00088 0.00392 0.00280 -0.00559 176 2S 0.14569 -0.07366 -0.02412 -0.12864 0.01186 177 2PX -0.03013 0.06640 -0.01764 -0.02359 -0.08600 178 2PY 0.05406 0.03416 -0.03974 0.12462 -0.05794 179 2PZ 0.12024 -0.08233 0.00205 -0.03878 -0.05792 180 3S -0.41787 -0.12604 0.05876 0.22996 0.23269 181 3PX 0.02893 -0.06866 0.02944 0.00914 0.13486 182 3PY -0.09373 -0.05004 -0.06804 0.04137 0.00763 183 3PZ -0.04778 0.16647 -0.01201 0.04072 -0.02847 184 4XX 0.04484 -0.04080 0.00667 -0.04047 0.03511 185 4YY 0.01099 -0.01288 -0.00890 -0.03628 -0.01875 186 4ZZ 0.05776 -0.04029 -0.00431 -0.04201 -0.00242 187 4XY 0.02396 -0.03566 0.00070 -0.02319 0.00375 188 4XZ -0.02282 0.05840 -0.01145 0.00163 -0.02438 189 4YZ -0.01689 0.02136 -0.00409 0.00720 -0.00299 81 82 83 84 85 V V V V V Eigenvalues -- 0.65171 0.68028 0.69175 0.72548 0.73815 1 1 C 1S -0.01398 -0.00844 -0.01428 0.00264 -0.00061 2 2S 0.21848 0.01769 0.19789 -0.20493 -0.02626 3 2PX 0.26822 -0.02129 -0.00008 -0.60108 -0.31991 4 2PY -0.18280 0.00719 -0.29996 -0.00454 -0.13131 5 2PZ 0.06288 -0.03472 -0.04314 0.05550 -0.20326 6 3S -0.74004 -0.24424 -0.42959 0.65717 -0.46553 7 3PX -0.39130 0.13848 -0.38526 1.28351 0.57703 8 3PY 0.61089 0.01793 0.67396 0.02694 0.44521 9 3PZ 0.24695 0.38542 -0.09343 -0.44601 -0.10188 10 4XX 0.00162 0.01038 0.01113 0.01102 -0.01415 11 4YY -0.01558 -0.00528 -0.03444 -0.03787 0.00750 12 4ZZ 0.01440 -0.00480 0.01710 0.00589 -0.01534 13 4XY -0.00390 -0.02115 -0.01550 0.00185 0.02189 14 4XZ 0.03870 0.02207 -0.00298 -0.00528 0.01398 15 4YZ -0.01260 0.02803 -0.00588 0.01375 -0.01520 16 2 H 1S -0.00797 -0.11818 -0.09493 -0.08252 0.11901 17 2S -0.08398 0.02809 -0.18090 0.03296 -0.15507 18 3 C 1S 0.02706 -0.01105 -0.00305 0.00261 0.01283 19 2S -0.03193 -0.07459 0.11106 0.06395 -0.01147 20 2PX 0.20962 0.42529 0.03882 0.10089 0.28282 21 2PY 0.11669 -0.02751 -0.03264 -0.01860 0.22113 22 2PZ 0.17575 0.32693 0.09930 0.03100 0.05322 23 3S 0.27752 0.34013 0.06810 0.21011 0.31269 24 3PX -0.34106 -0.67909 0.04686 -0.30866 -0.49909 25 3PY -0.37542 -0.37681 -0.06227 0.11403 -0.00505 26 3PZ -0.24935 -0.65747 -0.30815 -0.15496 -0.61323 27 4XX -0.00580 0.00643 -0.00542 -0.00329 -0.00991 28 4YY 0.02392 0.00065 0.01212 0.01483 0.02905 29 4ZZ 0.01605 -0.01297 0.00243 0.00506 0.00717 30 4XY 0.00470 0.00628 -0.00836 -0.00299 -0.00715 31 4XZ -0.04811 -0.00095 -0.02597 -0.00397 -0.00671 32 4YZ 0.00862 -0.00429 -0.05505 -0.02039 0.01719 33 4 H 1S 0.12498 -0.04830 -0.07845 0.01075 0.11908 34 2S -0.07859 0.20208 0.22933 0.01093 0.02294 35 5 C 1S -0.02706 0.01104 -0.00311 0.00263 -0.01278 36 2S 0.03191 0.07482 0.11109 0.06390 0.01146 37 2PX -0.20960 -0.42528 0.03965 0.10139 -0.28331 38 2PY 0.11673 -0.02751 0.03279 0.01824 0.22149 39 2PZ -0.17566 -0.32679 0.09981 0.03115 -0.05311 40 3S -0.27796 -0.33984 0.06801 0.21094 -0.31238 41 3PX 0.34097 0.67935 0.04550 -0.30946 0.49919 42 3PY -0.37541 -0.37661 0.06235 -0.11389 -0.00610 43 3PZ 0.24948 0.65676 -0.30949 -0.15620 0.61350 44 4XX 0.00579 -0.00644 -0.00538 -0.00332 0.00985 45 4YY -0.02391 -0.00063 0.01207 0.01487 -0.02899 46 4ZZ -0.01605 0.01299 0.00239 0.00508 -0.00715 47 4XY 0.00471 0.00629 0.00836 0.00300 -0.00716 48 4XZ 0.04812 0.00089 -0.02596 -0.00399 0.00668 49 4YZ 0.00861 -0.00419 0.05504 0.02037 0.01716 50 6 H 1S -0.12496 0.04821 -0.07863 0.01095 -0.11869 51 2S 0.07850 -0.20165 0.22975 0.01106 -0.02349 52 7 C 1S 0.01396 0.00842 -0.01430 0.00263 0.00058 53 2S -0.21852 -0.01733 0.19786 -0.20502 0.02576 54 2PX -0.26836 0.02134 -0.00013 -0.60162 0.31916 55 2PY -0.18289 0.00776 0.29979 0.00466 -0.13194 56 2PZ -0.06303 0.03473 -0.04348 0.05519 0.20387 57 3S 0.74036 0.24326 -0.42992 0.65635 0.46728 58 3PX 0.39134 -0.13915 -0.38482 1.28433 -0.57540 59 3PY 0.61151 0.01645 -0.67347 -0.02751 0.44727 60 3PZ -0.24634 -0.38581 -0.09276 -0.44628 0.10052 61 4XX -0.00163 -0.01035 0.01112 0.01100 0.01416 62 4YY 0.01558 0.00520 -0.03444 -0.03787 -0.00752 63 4ZZ -0.01442 0.00483 0.01710 0.00586 0.01528 64 4XY -0.00392 -0.02112 0.01555 -0.00187 0.02190 65 4XZ -0.03870 -0.02207 -0.00295 -0.00525 -0.01396 66 4YZ -0.01261 0.02805 0.00584 -0.01373 -0.01527 67 8 H 1S 0.00796 0.11799 -0.09505 -0.08239 -0.11917 68 2S 0.08422 -0.02856 -0.18069 0.03269 0.15605 69 9 C 1S 0.03344 -0.01269 -0.00231 -0.02057 0.00224 70 2S -0.36321 0.14245 0.06139 0.07662 -0.02998 71 2PX 0.18187 -0.05330 -0.11947 -0.02770 0.17396 72 2PY 0.43148 -0.38019 -0.03919 0.27240 0.05983 73 2PZ -0.18919 0.00855 -0.21916 0.14532 -0.11617 74 3S 1.35472 -0.49345 0.19932 -0.88296 0.04489 75 3PX -0.73047 0.17911 0.18185 0.18503 -0.57142 76 3PY -1.10587 1.17781 0.02492 -0.60316 -0.56095 77 3PZ 0.70708 -0.22513 0.55629 -0.47841 0.48854 78 4XX -0.00855 0.02158 -0.02304 -0.02158 -0.01869 79 4YY 0.03531 -0.03474 0.01664 -0.01566 0.00761 80 4ZZ -0.01897 0.01542 0.02911 0.00280 0.01238 81 4XY -0.00596 0.00580 -0.08185 0.00066 -0.00113 82 4XZ -0.00446 -0.02044 -0.01862 0.04488 0.02134 83 4YZ 0.00855 0.00057 -0.01216 -0.02206 -0.00461 84 10 C 1S -0.03344 0.01268 -0.00232 -0.02057 -0.00227 85 2S 0.36320 -0.14241 0.06164 0.07653 0.02991 86 2PX -0.18181 0.05320 -0.11965 -0.02733 -0.17436 87 2PY 0.43158 -0.38020 0.03986 -0.27251 0.05962 88 2PZ 0.18941 -0.00908 -0.21921 0.14507 0.11653 89 3S -1.35452 0.49370 0.19823 -0.88274 -0.04591 90 3PX 0.73033 -0.17901 0.18264 0.18390 0.57287 91 3PY -1.10603 1.17794 -0.02706 0.60411 -0.56070 92 3PZ -0.70781 0.22657 0.55574 -0.47752 -0.49019 93 4XX 0.00854 -0.02161 -0.02303 -0.02160 0.01860 94 4YY -0.03528 0.03474 0.01659 -0.01566 -0.00759 95 4ZZ 0.01896 -0.01537 0.02916 0.00281 -0.01240 96 4XY -0.00599 0.00594 0.08186 -0.00067 -0.00122 97 4XZ 0.00445 0.02043 -0.01864 0.04491 -0.02131 98 4YZ 0.00852 0.00060 0.01215 0.02206 -0.00447 99 11 H 1S 0.08922 -0.09918 0.11475 -0.01226 0.17244 100 2S 0.27916 -0.27586 0.11306 -0.12642 0.24048 101 12 H 1S -0.16701 0.09424 -0.26515 -0.14315 -0.00006 102 2S -0.29325 0.23804 0.07165 0.08468 -0.29307 103 13 H 1S -0.08933 0.09940 0.11463 -0.01197 -0.17255 104 2S -0.27927 0.27611 0.11255 -0.12608 -0.24130 105 14 H 1S 0.16704 -0.09466 -0.26495 -0.14308 -0.00021 106 2S 0.29322 -0.23781 0.07207 0.08421 0.29251 107 15 C 1S 0.00000 -0.00001 -0.00620 -0.02055 0.00000 108 2S -0.00001 0.00008 0.09195 -0.00960 0.00004 109 2PX 0.00001 -0.00003 -0.01944 -0.03799 -0.00013 110 2PY 0.01450 0.05912 -0.00003 -0.00004 0.04083 111 2PZ 0.00001 -0.00016 -0.15487 -0.04714 -0.00028 112 3S -0.00001 -0.00004 -0.06168 0.10442 0.00014 113 3PX -0.00016 0.00019 0.30905 -0.03050 0.00077 114 3PY -0.01149 -0.09508 0.00012 0.00017 -0.17821 115 3PZ 0.00002 0.00048 0.41197 0.24331 0.00095 116 4XX 0.00000 0.00001 -0.00409 0.01175 0.00008 117 4YY -0.00002 0.00002 0.02024 0.00826 0.00007 118 4ZZ 0.00001 -0.00003 -0.01102 -0.04667 -0.00011 119 4XY -0.00648 -0.01350 0.00001 0.00000 0.00507 120 4XZ -0.00002 0.00005 0.05218 0.01096 0.00016 121 4YZ 0.00624 -0.00343 0.00001 0.00000 -0.00596 122 16 C 1S -0.00302 -0.01238 -0.01251 -0.01722 0.00354 123 2S -0.14495 0.01105 0.24290 -0.17842 0.30951 124 2PX 0.25117 0.24596 -0.00246 0.08675 -0.33628 125 2PY -0.09196 0.03568 -0.19393 0.05952 0.35318 126 2PZ -0.00413 0.02779 0.30367 0.10762 -0.10820 127 3S 0.82837 0.15671 -0.58352 0.73403 -1.81356 128 3PX -0.69248 -0.66912 0.20407 -0.10569 0.96917 129 3PY 0.46523 -0.11344 0.42044 -0.34422 -1.06013 130 3PZ 0.46857 0.05514 -0.52477 0.00369 -0.36109 131 4XX -0.01585 0.02122 -0.02838 0.00622 0.02787 132 4YY 0.01910 -0.00449 0.00312 -0.01195 -0.05513 133 4ZZ -0.00198 -0.00771 0.03120 -0.02417 0.01510 134 4XY 0.00552 0.00004 -0.01231 0.04187 -0.01495 135 4XZ -0.01720 -0.01091 0.01010 -0.00442 0.00252 136 4YZ 0.00197 -0.00795 -0.01286 -0.01988 0.00162 137 17 C 1S 0.00302 0.01236 -0.01253 -0.01722 -0.00358 138 2S 0.14481 -0.01074 0.24304 -0.17801 -0.30949 139 2PX -0.25102 -0.24593 -0.00229 0.08629 0.33627 140 2PY -0.09189 0.03589 0.19378 -0.05992 0.35312 141 2PZ 0.00411 -0.02730 0.30346 0.10728 0.10847 142 3S -0.82827 -0.15722 -0.58322 0.73215 1.81417 143 3PX 0.69229 0.66941 0.20332 -0.10466 -0.96943 144 3PY 0.46502 -0.11376 -0.42052 0.34508 -1.05956 145 3PZ -0.46838 -0.05601 -0.52409 0.00392 0.36067 146 4XX 0.01584 -0.02126 -0.02831 0.00628 -0.02780 147 4YY -0.01913 0.00451 0.00311 -0.01201 0.05514 148 4ZZ 0.00200 0.00774 0.03119 -0.02417 -0.01517 149 4XY 0.00551 0.00003 0.01232 -0.04185 -0.01512 150 4XZ 0.01720 0.01093 0.01007 -0.00442 -0.00244 151 4YZ 0.00195 -0.00790 0.01288 0.01989 0.00180 152 18 H 1S 0.00003 -0.00022 -0.13399 -0.27286 -0.00061 153 2S -0.00009 -0.00005 -0.03683 0.00074 0.00015 154 19 H 1S 0.03777 -0.14273 -0.09274 -0.15545 -0.00531 155 2S 0.30797 0.04345 0.05791 -0.10459 -0.30431 156 20 H 1S -0.03767 0.14239 -0.09297 -0.15556 0.00434 157 2S -0.30783 -0.04345 0.05818 -0.10449 0.30479 158 21 H 1S -0.00007 0.00014 0.20247 -0.11908 0.00050 159 2S -0.00003 0.00012 0.17279 0.04218 0.00014 160 22 O 1S -0.00306 -0.00532 -0.00253 0.01048 0.00592 161 2S -0.08955 -0.08662 -0.03193 -0.03928 0.05301 162 2PX -0.07763 -0.11966 -0.13629 0.13302 0.06778 163 2PY 0.03025 0.05689 0.09902 -0.07879 -0.01618 164 2PZ -0.01281 -0.13678 -0.09673 0.01337 0.01183 165 3S 0.51410 0.46043 0.39318 -0.21337 -0.50800 166 3PX 0.13520 0.12480 0.21845 -0.22013 -0.19610 167 3PY -0.08218 -0.06042 -0.05714 0.05993 0.10762 168 3PZ -0.06458 0.00457 -0.05061 0.05632 0.12982 169 4XX -0.01617 -0.00966 0.03321 -0.01999 0.01824 170 4YY -0.02508 -0.03835 -0.02547 -0.01241 -0.00104 171 4ZZ -0.01864 -0.02239 -0.01076 0.00362 0.02308 172 4XY -0.00929 -0.00122 -0.00980 0.00298 0.02225 173 4XZ -0.01855 -0.00571 -0.04170 -0.00043 0.02488 174 4YZ 0.02211 0.01685 0.00348 -0.02436 -0.04006 175 23 O 1S 0.00306 0.00531 -0.00254 0.01048 -0.00588 176 2S 0.08955 0.08649 -0.03210 -0.03926 -0.05295 177 2PX 0.07768 0.11946 -0.13651 0.13306 -0.06773 178 2PY 0.03022 0.05683 -0.09909 0.07881 -0.01582 179 2PZ 0.01280 0.13661 -0.09695 0.01330 -0.01202 180 3S -0.51412 -0.45973 0.39405 -0.21371 0.50717 181 3PX -0.13525 -0.12452 0.21872 -0.22030 0.19576 182 3PY -0.08216 -0.06029 0.05728 -0.05999 0.10714 183 3PZ 0.06463 -0.00464 -0.05055 0.05654 -0.12987 184 4XX 0.01616 0.00968 0.03319 -0.01996 -0.01824 185 4YY 0.02508 0.03828 -0.02556 -0.01242 0.00099 186 4ZZ 0.01863 0.02235 -0.01082 0.00363 -0.02295 187 4XY -0.00929 -0.00121 0.00981 -0.00300 0.02223 188 4XZ 0.01858 0.00565 -0.04170 -0.00039 -0.02497 189 4YZ 0.02211 0.01687 -0.00349 0.02441 -0.03994 86 87 88 89 90 V V V V V Eigenvalues -- 0.74702 0.76306 0.80486 0.81298 0.82476 1 1 C 1S 0.01328 0.00258 0.01209 -0.01071 -0.00457 2 2S 0.02085 0.13461 -0.15445 0.27149 -0.12683 3 2PX -0.05489 -0.03450 -0.34006 0.02919 -0.08328 4 2PY -0.28889 -0.10327 0.08670 -0.12314 0.03065 5 2PZ -0.04986 -0.55752 -0.16220 0.18876 -0.06294 6 3S -0.25875 0.13539 0.58118 -0.73555 0.49479 7 3PX 0.14080 -0.12665 1.21205 -0.01547 0.14573 8 3PY 1.04357 -0.00802 -0.02348 0.13550 -0.11060 9 3PZ -0.16007 1.25974 -0.06906 -0.78547 0.23294 10 4XX 0.01101 -0.03176 0.02417 -0.00885 0.00130 11 4YY -0.03202 0.02711 -0.03336 0.01842 -0.01716 12 4ZZ 0.01933 0.03470 0.01521 -0.00202 0.00396 13 4XY 0.00147 0.00036 -0.01275 -0.00432 0.00289 14 4XZ -0.00285 -0.00951 -0.01783 -0.00124 0.00679 15 4YZ -0.00547 -0.04402 0.00464 0.01693 -0.00798 16 2 H 1S -0.03203 0.13879 -0.02177 0.04546 -0.05990 17 2S -0.43291 -0.05447 0.10173 0.00544 0.03212 18 3 C 1S -0.01217 -0.02004 -0.02024 0.01431 0.00356 19 2S 0.02211 0.21881 0.05084 -0.07748 -0.04113 20 2PX 0.22141 0.07145 0.06541 -0.17869 0.09729 21 2PY 0.11365 0.16116 0.17419 -0.23624 -0.00316 22 2PZ 0.05064 -0.20228 0.02537 -0.05892 -0.06337 23 3S 0.27341 -0.95268 0.57548 0.97373 -0.19796 24 3PX -0.17050 -0.23220 -0.28361 0.25679 -0.19319 25 3PY -0.25318 -0.45461 -0.64277 0.65112 -0.08894 26 3PZ -0.39597 0.45453 -0.66241 -0.05444 0.20559 27 4XX 0.02248 0.02454 0.00097 -0.04547 0.00856 28 4YY -0.01609 -0.00382 0.02837 0.01698 -0.00640 29 4ZZ -0.00166 -0.02141 -0.02643 0.02662 -0.00916 30 4XY 0.00063 -0.02101 -0.00255 0.02253 -0.01102 31 4XZ 0.00210 -0.00216 0.01638 -0.00746 -0.01047 32 4YZ -0.05021 0.05550 -0.00009 -0.02730 0.02503 33 4 H 1S -0.15939 -0.03638 -0.01145 0.02811 0.08480 34 2S 0.32065 -0.11133 0.43454 -0.21008 -0.17919 35 5 C 1S -0.01219 -0.02006 0.02024 0.01428 0.00357 36 2S 0.02209 0.21876 -0.05078 -0.07744 -0.04124 37 2PX 0.22073 0.07131 -0.06555 -0.17884 0.09720 38 2PY -0.11323 -0.16097 0.17438 0.23575 0.00310 39 2PZ 0.05041 -0.20224 -0.02548 -0.05869 -0.06335 40 3S 0.27291 -0.95205 -0.57491 0.97538 -0.19724 41 3PX -0.16928 -0.23195 0.28375 0.25749 -0.19295 42 3PY 0.25304 0.45478 -0.64351 -0.64931 0.08906 43 3PZ -0.39431 0.45430 0.66256 -0.05643 0.20549 44 4XX 0.02250 0.02453 -0.00100 -0.04546 0.00854 45 4YY -0.01615 -0.00381 -0.02833 0.01704 -0.00637 46 4ZZ -0.00166 -0.02142 0.02641 0.02659 -0.00916 47 4XY -0.00064 0.02101 -0.00260 -0.02253 0.01102 48 4XZ 0.00210 -0.00215 -0.01637 -0.00746 -0.01046 49 4YZ 0.05025 -0.05548 -0.00007 0.02729 -0.02502 50 6 H 1S -0.15965 -0.03644 0.01126 0.02803 0.08478 51 2S 0.32045 -0.11112 -0.43475 -0.20873 -0.17911 52 7 C 1S 0.01328 0.00259 -0.01210 -0.01069 -0.00457 53 2S 0.02091 0.13465 0.15484 0.27140 -0.12681 54 2PX -0.05422 -0.03447 0.34001 0.02898 -0.08329 55 2PY 0.28857 0.10337 0.08675 0.12314 -0.03063 56 2PZ -0.04928 -0.55736 0.16215 0.18846 -0.06281 57 3S -0.25749 0.13508 -0.58195 -0.73609 0.49478 58 3PX 0.13969 -0.12679 -1.21169 -0.01492 0.14579 59 3PY -1.04240 0.00743 -0.02334 -0.13623 0.11033 60 3PZ -0.16056 1.25969 0.06884 -0.78547 0.23239 61 4XX 0.01104 -0.03174 -0.02419 -0.00880 0.00131 62 4YY -0.03205 0.02708 0.03337 0.01838 -0.01717 63 4ZZ 0.01938 0.03471 -0.01516 -0.00203 0.00397 64 4XY -0.00140 -0.00036 -0.01275 0.00435 -0.00289 65 4XZ -0.00289 -0.00952 0.01784 -0.00125 0.00677 66 4YZ 0.00543 0.04401 0.00465 -0.01693 0.00796 67 8 H 1S -0.03228 0.13865 0.02177 0.04547 -0.05993 68 2S -0.43248 -0.05458 -0.10138 0.00518 0.03205 69 9 C 1S -0.00496 0.02119 -0.00061 0.00547 -0.00247 70 2S 0.06871 0.08106 -0.01299 0.05604 0.04226 71 2PX 0.04981 0.18947 0.01356 0.01755 -0.02761 72 2PY 0.14879 -0.13611 0.22718 0.00295 0.03276 73 2PZ -0.05477 -0.02918 0.38741 -0.06993 -0.03298 74 3S -0.26831 0.14503 0.07828 -0.36016 -0.14443 75 3PX -0.21970 -0.65453 0.23017 0.00965 0.03085 76 3PY -0.46061 0.14933 -1.04920 -0.17377 -0.05956 77 3PZ 0.30529 0.14173 -1.30904 0.19129 -0.01576 78 4XX 0.00627 0.02780 -0.04699 0.02612 0.00367 79 4YY -0.01693 0.00214 0.01877 -0.00965 0.00598 80 4ZZ 0.01477 0.00982 0.02143 -0.00802 -0.00603 81 4XY -0.04707 0.00053 -0.00246 -0.00567 0.01022 82 4XZ 0.01878 -0.00563 0.01296 0.00614 0.01204 83 4YZ 0.02488 0.04255 -0.01036 0.00554 0.01627 84 10 C 1S -0.00497 0.02119 0.00063 0.00547 -0.00247 85 2S 0.06876 0.08104 0.01308 0.05598 0.04232 86 2PX 0.04929 0.18935 -0.01347 0.01745 -0.02784 87 2PY -0.14879 0.13612 0.22732 -0.00309 -0.03285 88 2PZ -0.05468 -0.02911 -0.38729 -0.06971 -0.03313 89 3S -0.26840 0.14543 -0.07893 -0.35947 -0.14442 90 3PX -0.21784 -0.65424 -0.23015 0.01006 0.03155 91 3PY 0.45985 -0.14947 -1.04933 0.17462 0.06002 92 3PZ 0.30464 0.14176 1.30875 0.19085 -0.01548 93 4XX 0.00629 0.02779 0.04701 0.02604 0.00369 94 4YY -0.01692 0.00216 -0.01879 -0.00964 0.00600 95 4ZZ 0.01473 0.00981 -0.02141 -0.00795 -0.00606 96 4XY 0.04707 -0.00053 -0.00241 0.00568 -0.01023 97 4XZ 0.01876 -0.00565 -0.01296 0.00611 0.01204 98 4YZ -0.02491 -0.04256 -0.01032 -0.00552 -0.01627 99 11 H 1S 0.01828 0.08886 0.17681 -0.00384 -0.05374 100 2S 0.26070 0.15265 -0.54929 0.21747 0.07990 101 12 H 1S -0.05750 0.24696 0.19038 0.11690 0.02734 102 2S 0.20289 0.20543 -0.36129 -0.02006 -0.04410 103 13 H 1S 0.01794 0.08877 -0.17650 -0.00358 -0.05388 104 2S 0.26040 0.15257 0.54921 0.21714 0.08028 105 14 H 1S -0.05747 0.24701 -0.19030 0.11720 0.02729 106 2S 0.20364 0.20552 0.36160 -0.02031 -0.04374 107 15 C 1S -0.01016 -0.01310 -0.00003 -0.03635 0.04846 108 2S -0.06025 0.09757 -0.00008 -0.29435 0.17724 109 2PX 0.10435 -0.07444 -0.00021 -0.33773 -0.11303 110 2PY -0.00002 0.00001 0.00345 -0.00008 0.00002 111 2PZ 0.25457 -0.04897 -0.00021 -0.54466 -0.68809 112 3S 0.01671 -0.15483 0.00022 0.67847 -0.44881 113 3PX -0.65838 0.20770 0.00030 0.61253 0.34926 114 3PY -0.00020 -0.00005 -0.07799 0.00020 -0.00002 115 3PZ -0.78303 0.14621 0.00061 1.32703 1.42437 116 4XX -0.05409 -0.01391 -0.00003 -0.05367 -0.04468 117 4YY -0.05373 0.03172 -0.00001 -0.02649 0.01352 118 4ZZ 0.06080 -0.01804 -0.00001 0.01009 0.11129 119 4XY 0.00002 0.00000 -0.01160 0.00001 0.00000 120 4XZ -0.11374 0.00867 -0.00003 -0.06850 -0.07687 121 4YZ -0.00003 -0.00001 0.01396 -0.00001 0.00002 122 16 C 1S 0.00482 -0.00630 0.00772 0.00230 -0.02185 123 2S -0.13171 0.14631 -0.06516 0.03735 0.01862 124 2PX 0.01014 0.16304 0.14955 0.09574 0.02951 125 2PY -0.02917 0.09336 -0.45792 -0.11398 0.01670 126 2PZ -0.02776 0.20269 -0.16789 -0.02394 -0.01229 127 3S 0.12432 0.23431 1.02565 -0.13421 0.06179 128 3PX 0.12592 -0.10684 -0.61654 -0.23517 -0.04089 129 3PY 0.12303 -0.32971 1.70504 0.30739 -0.11522 130 3PZ 0.06431 -0.18939 0.36387 0.14855 -0.05558 131 4XX -0.01204 -0.02360 -0.01202 0.02510 -0.04622 132 4YY -0.02147 0.03109 0.07972 -0.01749 0.01791 133 4ZZ 0.01804 0.00376 -0.02496 0.02679 -0.01485 134 4XY -0.07027 0.03938 0.00316 0.00057 0.00231 135 4XZ -0.02699 -0.02700 0.01688 -0.05693 0.05361 136 4YZ 0.05118 0.01254 -0.01768 0.02232 -0.02981 137 17 C 1S 0.00482 -0.00629 -0.00772 0.00232 -0.02185 138 2S -0.13257 0.14595 0.06516 0.03714 0.01859 139 2PX 0.01096 0.16336 -0.14939 0.09589 0.02957 140 2PY 0.03013 -0.09275 -0.45782 0.11453 -0.01687 141 2PZ -0.02746 0.20262 0.16793 -0.02408 -0.01207 142 3S 0.12888 0.23674 -1.02546 -0.13306 0.06140 143 3PX 0.12373 -0.10807 0.61628 -0.23570 -0.04087 144 3PY -0.12568 0.32773 1.70485 -0.30903 0.11607 145 3PZ 0.06509 -0.18842 -0.36352 0.14876 -0.05639 146 4XX -0.01212 -0.02363 0.01207 0.02509 -0.04621 147 4YY -0.02132 0.03120 -0.07975 -0.01740 0.01788 148 4ZZ 0.01799 0.00373 0.02498 0.02673 -0.01485 149 4XY 0.07023 -0.03939 0.00312 -0.00058 -0.00231 150 4XZ -0.02699 -0.02700 -0.01695 -0.05691 0.05361 151 4YZ -0.05118 -0.01253 -0.01773 -0.02230 0.02980 152 18 H 1S 0.33105 -0.14019 -0.00014 0.00762 0.75992 153 2S -0.03544 0.06853 -0.00039 -1.06742 -1.32136 154 19 H 1S 0.30445 0.03239 -0.15985 0.11652 -0.23318 155 2S -0.30953 -0.22671 0.76514 0.03682 0.12942 156 20 H 1S 0.30445 0.03235 0.15997 0.11626 -0.23312 157 2S -0.30884 -0.22583 -0.76509 0.03749 0.12875 158 21 H 1S -0.42848 -0.10684 -0.00037 -0.53944 -0.10091 159 2S -0.18990 0.23656 0.00056 1.03457 1.09221 160 22 O 1S -0.01076 0.00575 0.00411 0.00800 -0.00381 161 2S -0.03405 -0.02265 -0.03054 -0.18129 0.17805 162 2PX 0.04251 0.07634 0.01822 0.19275 -0.17607 163 2PY 0.16274 -0.08044 0.01315 -0.04370 0.02570 164 2PZ 0.07651 0.00949 0.00085 -0.07559 0.20046 165 3S 0.25803 -0.07786 0.13715 0.00560 -0.14785 166 3PX 0.05350 -0.11357 -0.10061 -0.26579 0.11927 167 3PY -0.19202 0.03859 -0.12391 0.23123 -0.13597 168 3PZ 0.04962 0.02492 0.02618 -0.06418 -0.31852 169 4XX -0.00686 0.00826 -0.01905 -0.04717 0.07339 170 4YY 0.02059 -0.01743 0.02963 -0.06172 0.06077 171 4ZZ -0.04594 -0.01051 -0.01718 -0.05518 0.03672 172 4XY -0.01375 0.00859 -0.03109 -0.02249 0.03527 173 4XZ 0.03088 -0.00702 -0.00348 0.03581 0.00757 174 4YZ 0.03915 -0.01431 0.01026 0.03357 0.02390 175 23 O 1S -0.01077 0.00575 -0.00410 0.00801 -0.00381 176 2S -0.03421 -0.02275 0.03036 -0.18133 0.17807 177 2PX 0.04238 0.07627 -0.01787 0.19272 -0.17605 178 2PY -0.16282 0.08043 0.01318 0.04369 -0.02570 179 2PZ 0.07645 0.00948 -0.00089 -0.07565 0.20046 180 3S 0.25920 -0.07712 -0.13727 0.00578 -0.14798 181 3PX 0.05394 -0.11333 0.10016 -0.26591 0.11924 182 3PY 0.19228 -0.03841 -0.12413 -0.23112 0.13587 183 3PZ 0.04938 0.02482 -0.02620 -0.06409 -0.31860 184 4XX -0.00690 0.00823 0.01899 -0.04717 0.07341 185 4YY 0.02060 -0.01742 -0.02969 -0.06167 0.06076 186 4ZZ -0.04600 -0.01055 0.01713 -0.05522 0.03672 187 4XY 0.01380 -0.00855 -0.03107 0.02251 -0.03529 188 4XZ 0.03081 -0.00704 0.00350 0.03581 0.00758 189 4YZ -0.03924 0.01427 0.01024 -0.03359 -0.02392 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84785 0.84911 0.85917 0.86661 1 1 C 1S -0.01295 0.01214 -0.00760 0.00052 0.02483 2 2S 0.06629 -0.00464 -0.06924 0.09043 -0.23058 3 2PX 0.13245 0.14681 -0.24905 0.02705 0.02271 4 2PY -0.00027 0.16833 0.24261 -0.04624 -0.23537 5 2PZ -0.00506 -0.02469 0.16193 0.01889 -0.12384 6 3S -0.32063 -0.22056 1.44319 -0.06100 0.78236 7 3PX -0.48943 -0.33297 1.39507 0.19599 -0.30387 8 3PY -0.28840 -0.26758 -1.22664 0.00109 0.25883 9 3PZ 0.74791 0.39345 -0.48366 -0.33061 0.35991 10 4XX -0.03973 0.01105 -0.01066 0.01119 -0.05055 11 4YY 0.04019 0.01005 -0.00018 -0.00274 0.08246 12 4ZZ -0.01086 -0.00455 0.03239 0.00409 -0.03978 13 4XY 0.00201 -0.00980 0.03191 0.01354 -0.00922 14 4XZ 0.03135 0.00031 -0.00021 -0.00561 0.00511 15 4YZ -0.00529 -0.00713 0.00121 -0.00979 -0.04975 16 2 H 1S 0.00292 -0.01560 -0.15620 0.01230 0.28002 17 2S 0.03431 0.17900 0.62897 0.04660 -0.68939 18 3 C 1S -0.01249 -0.01458 0.01492 0.00241 0.02009 19 2S 0.25389 0.11416 0.04260 0.05244 -0.19900 20 2PX 0.03028 -0.03068 0.33316 0.01747 0.18897 21 2PY -0.35215 0.15475 -0.43317 -0.10280 -0.09685 22 2PZ 0.04044 0.09072 -0.27498 -0.19385 -0.45535 23 3S -1.50802 -0.56338 -1.45545 0.40879 -0.16824 24 3PX -0.19915 0.12445 -1.39278 -0.03465 -0.57367 25 3PY 0.79534 -0.34517 1.94730 0.34574 0.59509 26 3PZ 0.26993 -0.13551 1.49174 0.25177 1.43826 27 4XX 0.01684 0.01177 0.01009 -0.03522 -0.01870 28 4YY -0.04397 0.00467 -0.06326 0.01880 -0.03643 29 4ZZ 0.02807 -0.01559 0.01926 0.01818 0.00624 30 4XY 0.00168 -0.00059 0.00846 0.02047 -0.01833 31 4XZ -0.02264 0.01513 -0.00472 0.01952 -0.03008 32 4YZ 0.00642 -0.00046 -0.00573 0.00669 0.04851 33 4 H 1S -0.00720 -0.08717 0.17897 0.01274 0.32299 34 2S -0.22449 0.34298 -1.42020 -0.26936 -1.28253 35 5 C 1S 0.01252 -0.01433 -0.01516 0.00246 -0.02009 36 2S -0.25387 0.11464 -0.04060 0.05250 0.19908 37 2PX -0.03013 -0.02529 -0.33340 0.01837 -0.18898 38 2PY -0.35192 -0.14842 -0.43566 0.10379 -0.09686 39 2PZ -0.04066 0.08620 0.27609 -0.19511 0.45514 40 3S 1.50809 -0.58550 1.44631 0.40446 0.16912 41 3PX 0.19878 0.10181 1.39400 -0.03822 0.57355 42 3PY 0.79495 0.31571 1.95267 -0.35030 0.59502 43 3PZ -0.26918 -0.11105 -1.49287 0.25742 -1.43825 44 4XX -0.01688 0.01192 -0.00995 -0.03520 0.01869 45 4YY 0.04399 0.00374 0.06338 0.01863 0.03643 46 4ZZ -0.02804 -0.01536 -0.01950 0.01821 -0.00621 47 4XY 0.00168 0.00045 0.00839 -0.02048 -0.01838 48 4XZ 0.02264 0.01514 0.00505 0.01947 0.03006 49 4YZ 0.00640 0.00059 -0.00572 -0.00674 0.04856 50 6 H 1S 0.00737 -0.08444 -0.18056 0.01352 -0.32307 51 2S 0.22386 0.32062 1.42529 -0.27403 1.28247 52 7 C 1S 0.01292 0.01202 0.00780 0.00053 -0.02483 53 2S -0.06626 -0.00573 0.06922 0.09024 0.23065 54 2PX -0.13269 0.14256 0.25149 0.02666 -0.02277 55 2PY -0.00025 -0.17260 0.23976 0.04577 -0.23506 56 2PZ 0.00499 -0.02221 -0.16233 0.01884 0.12381 57 3S 0.32132 -0.19591 -1.44658 -0.05721 -0.78235 58 3PX 0.48960 -0.30918 -1.39961 0.19785 0.30438 59 3PY -0.28774 0.28823 -1.22190 0.00209 0.25803 60 3PZ -0.74809 0.38538 0.48972 -0.33024 -0.36067 61 4XX 0.03972 0.01098 0.01085 0.01113 0.05055 62 4YY -0.04020 0.00992 0.00034 -0.00267 -0.08246 63 4ZZ 0.01088 -0.00395 -0.03244 0.00415 0.03978 64 4XY 0.00200 0.00926 0.03203 -0.01360 -0.00919 65 4XZ -0.03137 0.00023 0.00021 -0.00562 -0.00510 66 4YZ -0.00531 0.00711 0.00134 0.00989 -0.04976 67 8 H 1S -0.00294 -0.01833 0.15591 0.01215 -0.27995 68 2S -0.03413 0.19016 -0.62559 0.04775 0.68884 69 9 C 1S 0.00709 -0.00197 -0.00894 0.01128 -0.00077 70 2S -0.15854 -0.23763 0.10851 0.18856 -0.05334 71 2PX 0.38877 0.16927 -0.00154 0.38998 -0.18605 72 2PY -0.22256 -0.09971 0.17938 0.04275 -0.14418 73 2PZ 0.24018 0.31075 0.15582 0.28194 -0.18835 74 3S 0.14376 0.89162 -0.86666 -0.76358 0.07283 75 3PX -1.39282 -0.18591 0.25361 -0.62046 0.42758 76 3PY 1.09149 0.44522 -0.92660 -0.32986 0.51421 77 3PZ -0.41607 -0.44843 -1.15382 -0.36633 0.85212 78 4XX 0.01278 -0.06190 0.03238 -0.02698 0.00382 79 4YY -0.02645 -0.00740 0.02126 0.00231 -0.01361 80 4ZZ -0.00694 0.04017 -0.06698 0.05603 0.00075 81 4XY -0.00449 -0.04204 0.00404 -0.07054 0.01463 82 4XZ 0.00591 -0.02836 0.04318 0.02890 -0.00046 83 4YZ -0.00803 -0.08301 0.00539 -0.03916 -0.00628 84 10 C 1S -0.00708 -0.00212 0.00894 0.01126 0.00079 85 2S 0.15893 -0.23548 -0.11208 0.18873 0.05357 86 2PX -0.38897 0.16901 0.00502 0.38993 0.18647 87 2PY -0.22262 0.09634 0.18096 -0.04286 -0.14435 88 2PZ -0.24054 0.31319 -0.15018 0.28186 0.18849 89 3S -0.14497 0.87664 0.87977 -0.76539 -0.07409 90 3PX 1.39306 -0.18050 -0.25751 -0.61986 -0.42849 91 3PY 1.09182 -0.42860 -0.93356 0.33040 0.51526 92 3PZ 0.41667 -0.46791 1.14546 -0.36696 -0.85211 93 4XX -0.01274 -0.06140 -0.03344 -0.02693 -0.00382 94 4YY 0.02649 -0.00704 -0.02138 0.00231 0.01358 95 4ZZ 0.00692 0.03914 0.06774 0.05594 -0.00069 96 4XY -0.00453 0.04199 0.00487 0.07053 0.01468 97 4XZ -0.00588 -0.02762 -0.04356 0.02901 0.00053 98 4YZ -0.00811 0.08286 0.00683 0.03912 -0.00627 99 11 H 1S 0.09492 0.28733 -0.15331 0.37545 0.01501 100 2S -0.65333 -0.85535 -0.08029 -0.43291 0.42653 101 12 H 1S -0.05957 -0.34700 -0.12744 -0.17070 -0.06941 102 2S -0.48240 0.33746 -0.10441 0.85425 0.56230 103 13 H 1S -0.09518 0.28470 0.15879 0.37527 -0.01467 104 2S 0.65426 -0.85633 0.06540 -0.43258 -0.42665 105 14 H 1S 0.05983 -0.34882 0.12144 -0.17089 0.06952 106 2S 0.48219 0.33573 0.11150 0.85454 -0.56153 107 15 C 1S 0.00001 -0.02377 -0.00016 0.02836 0.00002 108 2S -0.00022 0.31577 0.00231 -0.59559 -0.00062 109 2PX 0.00020 -0.19380 -0.00135 0.21630 0.00023 110 2PY 0.00084 0.00001 -0.00219 0.00000 0.00929 111 2PZ 0.00033 -0.20045 -0.00157 -0.11530 -0.00004 112 3S 0.00047 -0.61454 -0.00457 1.22839 0.00129 113 3PX -0.00040 0.53155 0.00375 -0.50201 -0.00056 114 3PY 0.00690 0.00079 -0.09538 0.00010 -0.00530 115 3PZ -0.00054 0.29482 0.00250 0.49013 0.00034 116 4XX 0.00006 -0.06494 -0.00044 0.07535 0.00007 117 4YY -0.00004 0.06262 0.00042 -0.11135 -0.00011 118 4ZZ -0.00004 0.01437 0.00012 -0.00163 -0.00001 119 4XY 0.00329 -0.00009 0.01037 0.00000 -0.00180 120 4XZ 0.00008 -0.04611 -0.00033 0.02654 0.00003 121 4YZ 0.00987 -0.00006 0.00672 0.00000 -0.00534 122 16 C 1S -0.01142 0.01822 0.01137 -0.00757 -0.00193 123 2S 0.20724 -0.10893 -0.01891 -0.17766 -0.03737 124 2PX -0.03404 -0.28098 0.01400 0.14955 0.06463 125 2PY -0.07590 0.17857 0.09937 -0.06923 -0.29339 126 2PZ -0.43123 0.18352 0.21111 -0.07231 -0.13766 127 3S 0.14296 0.27621 -0.02719 0.21521 0.57169 128 3PX -0.25741 0.43771 0.07244 -0.38637 -0.27808 129 3PY 0.86519 -0.36816 -0.06808 0.12988 0.85365 130 3PZ 1.63517 -0.44295 -0.72372 0.26196 0.42915 131 4XX 0.00631 -0.00574 -0.03310 0.03827 0.01772 132 4YY 0.02541 0.00693 -0.00855 -0.02733 0.03875 133 4ZZ 0.02273 -0.01072 0.03366 -0.01438 -0.03354 134 4XY 0.00162 -0.00515 -0.01224 -0.00287 0.01094 135 4XZ -0.01040 -0.01892 -0.00470 0.00254 0.01683 136 4YZ -0.00336 0.01481 0.00916 0.03374 -0.01815 137 17 C 1S 0.01139 0.01842 -0.01109 -0.00756 0.00191 138 2S -0.20693 -0.10951 0.01687 -0.17787 0.03704 139 2PX 0.03448 -0.28063 -0.01830 0.14970 -0.06422 140 2PY -0.07554 -0.18032 0.09660 0.06960 -0.29329 141 2PZ 0.43103 0.18765 -0.20838 -0.07227 0.13760 142 3S -0.14388 0.27564 0.03201 0.21665 -0.57111 143 3PX 0.25665 0.43916 -0.06606 -0.38692 0.27732 144 3PY 0.86438 0.37043 -0.06225 -0.13156 0.85350 145 3PZ -1.63452 -0.45741 0.71717 0.26176 -0.42872 146 4XX -0.00626 -0.00629 0.03309 0.03824 -0.01768 147 4YY -0.02543 0.00676 0.00863 -0.02726 -0.03880 148 4ZZ -0.02270 -0.01020 -0.03390 -0.01438 0.03353 149 4XY 0.00159 0.00535 -0.01217 0.00287 0.01093 150 4XZ 0.01043 -0.01898 0.00447 0.00255 -0.01683 151 4YZ -0.00332 -0.01496 0.00888 -0.03372 -0.01822 152 18 H 1S -0.00022 -0.00072 0.00012 0.18039 0.00011 153 2S 0.00042 -0.02802 -0.00047 -0.75881 -0.00063 154 19 H 1S -0.01659 0.09609 0.22902 0.00600 -0.23060 155 2S 1.13757 -0.48028 -0.52559 0.13756 0.63615 156 20 H 1S 0.01641 0.09986 -0.22760 0.00602 0.23062 157 2S -1.13649 -0.49066 0.51833 0.13784 -0.63603 158 21 H 1S 0.00046 -0.40821 -0.00278 0.47463 0.00047 159 2S -0.00097 0.91961 0.00664 -0.79292 -0.00091 160 22 O 1S -0.00563 -0.00138 0.00253 0.00112 0.00061 161 2S -0.05959 -0.08297 -0.03987 0.04963 -0.06782 162 2PX 0.03267 0.06063 0.02054 -0.04888 -0.04438 163 2PY -0.00375 -0.03287 -0.04200 0.02087 -0.01546 164 2PZ 0.10959 0.02596 0.01503 0.00300 -0.06110 165 3S 0.44818 0.32614 -0.10445 -0.32880 0.21252 166 3PX 0.13639 -0.03277 -0.14009 -0.02734 0.06193 167 3PY -0.10133 -0.06277 0.04444 0.04776 -0.03195 168 3PZ -0.04453 -0.06658 -0.00069 -0.00453 0.05703 169 4XX -0.01360 0.00690 -0.03782 -0.04698 -0.01167 170 4YY -0.01386 -0.03590 -0.01557 0.05664 0.00093 171 4ZZ -0.01915 -0.04027 0.01247 0.02849 -0.03895 172 4XY -0.01597 0.01901 0.01343 -0.03681 -0.01764 173 4XZ -0.00867 -0.01940 -0.00056 0.02887 0.01100 174 4YZ -0.00543 0.02722 -0.01159 -0.00736 0.01495 175 23 O 1S 0.00563 -0.00132 -0.00255 0.00112 -0.00061 176 2S 0.05971 -0.08348 0.03887 0.04946 0.06789 177 2PX -0.03273 0.06095 -0.01969 -0.04891 0.04430 178 2PY -0.00375 0.03354 -0.04165 -0.02080 -0.01548 179 2PZ -0.10977 0.02606 -0.01446 0.00298 0.06105 180 3S -0.44873 0.32360 0.10886 -0.32846 -0.21312 181 3PX -0.13635 -0.03530 0.13949 -0.02749 -0.06197 182 3PY -0.10157 0.06189 0.04564 -0.04769 -0.03202 183 3PZ 0.04485 -0.06654 -0.00046 -0.00451 -0.05695 184 4XX 0.01358 0.00630 0.03792 -0.04706 0.01158 185 4YY 0.01388 -0.03612 0.01516 0.05664 -0.00084 186 4ZZ 0.01924 -0.04002 -0.01297 0.02844 0.03899 187 4XY -0.01595 -0.01925 0.01315 0.03681 -0.01757 188 4XZ 0.00867 -0.01940 0.00026 0.02888 -0.01094 189 4YZ -0.00537 -0.02703 -0.01197 0.00735 0.01498 96 97 98 99 100 V V V V V Eigenvalues -- 0.88235 0.88805 0.89108 0.89727 0.90402 1 1 C 1S 0.00054 -0.01294 0.01884 0.01044 0.01559 2 2S -0.13878 -0.06855 -0.36469 -0.13221 -0.01562 3 2PX -0.02547 -0.20307 0.00439 0.01491 -0.00082 4 2PY -0.21477 -0.08388 -0.56246 -0.10847 -0.24413 5 2PZ 0.08216 0.18594 0.22058 -0.06037 -0.01850 6 3S -0.18015 -0.84712 0.34122 0.35967 -0.09734 7 3PX 0.09515 0.71878 0.49881 -0.46686 -0.15747 8 3PY 0.76106 0.45385 1.66291 0.42348 0.79080 9 3PZ -0.45261 -1.62423 -1.11167 0.85028 0.22318 10 4XX -0.01880 -0.01330 -0.02546 0.01855 -0.00321 11 4YY 0.00701 -0.00991 0.06496 0.00388 0.03556 12 4ZZ -0.03107 -0.01737 -0.07995 -0.03205 -0.03981 13 4XY -0.02631 -0.00759 -0.02751 -0.00941 -0.00295 14 4XZ 0.02741 0.03117 0.00590 -0.02190 -0.03281 15 4YZ 0.01739 0.05803 0.04541 -0.03351 0.01632 16 2 H 1S 0.12029 -0.00821 0.34309 0.05383 0.27974 17 2S -0.57803 -0.18548 -1.46303 -0.38815 -0.70929 18 3 C 1S -0.02135 -0.00682 0.00464 0.00556 -0.00762 19 2S 0.01138 0.10169 -0.14377 -0.02021 0.32316 20 2PX -0.21917 -0.07779 -0.06382 -0.00416 -0.19855 21 2PY 0.12671 -0.24824 -0.09348 0.08415 0.20402 22 2PZ 0.26840 0.38525 0.18941 -0.05520 0.36300 23 3S 0.25095 0.06384 1.07508 -0.75778 -0.90379 24 3PX 0.39110 0.32374 0.35915 0.05418 0.50381 25 3PY -0.19458 1.47975 0.48985 -0.66408 -0.63553 26 3PZ -0.87601 -2.04281 -1.23711 0.09844 -0.87973 27 4XX 0.02891 0.02091 -0.01248 -0.00049 0.02032 28 4YY -0.01097 -0.02735 -0.01765 -0.03669 0.00912 29 4ZZ -0.02051 0.03473 0.04453 0.02697 0.02661 30 4XY 0.03167 0.00493 0.00557 -0.06955 0.01812 31 4XZ -0.00046 -0.02676 -0.00988 -0.03470 0.04269 32 4YZ -0.07046 -0.02102 0.00333 0.04750 -0.04583 33 4 H 1S -0.26145 -0.04395 -0.03361 0.31334 -0.18716 34 2S 0.83016 0.58312 0.28970 -0.08126 1.15459 35 5 C 1S -0.02134 0.00681 -0.00469 0.00556 -0.00761 36 2S 0.01098 -0.10187 0.14375 -0.02023 0.32315 37 2PX -0.21922 0.07790 0.06344 -0.00404 -0.19848 38 2PY -0.12672 -0.24793 -0.09352 -0.08501 -0.20408 39 2PZ 0.26870 -0.38524 -0.18873 -0.05623 0.36283 40 3S 0.25382 -0.06205 -1.07327 -0.75962 -0.90398 41 3PX 0.39173 -0.32447 -0.35876 0.05329 0.50351 42 3PY 0.19423 1.47792 0.48858 0.66907 0.63607 43 3PZ -0.87853 2.04307 1.23540 0.10509 -0.87874 44 4XX 0.02890 -0.02088 0.01255 -0.00055 0.02031 45 4YY -0.01103 0.02741 0.01771 -0.03654 0.00910 46 4ZZ -0.02041 -0.03484 -0.04465 0.02679 0.02663 47 4XY -0.03166 0.00477 0.00537 0.06959 -0.01812 48 4XZ -0.00051 0.02679 0.00996 -0.03460 0.04267 49 4YZ 0.07045 -0.02092 0.00357 -0.04756 0.04583 50 6 H 1S -0.26144 0.04326 0.03241 0.31334 -0.18710 51 2S 0.83068 -0.58327 -0.28796 -0.08257 1.15419 52 7 C 1S 0.00059 0.01291 -0.01887 0.01042 0.01559 53 2S -0.13968 0.06866 0.36471 -0.13124 -0.01538 54 2PX -0.02558 0.20291 -0.00444 0.01551 -0.00080 55 2PY 0.21607 -0.08391 -0.56248 0.10729 0.24408 56 2PZ 0.08257 -0.18597 -0.22042 -0.06118 -0.01850 57 3S -0.17941 0.84695 -0.34241 0.35989 -0.09755 58 3PX 0.09623 -0.71770 -0.49776 -0.47058 -0.15770 59 3PY -0.76506 0.45419 1.66278 -0.41967 -0.79066 60 3PZ -0.45494 1.62281 1.10959 0.85636 0.22379 61 4XX -0.01888 0.01322 0.02539 0.01862 -0.00321 62 4YY 0.00717 0.00989 -0.06497 0.00377 0.03558 63 4ZZ -0.03125 0.01747 0.07998 -0.03186 -0.03979 64 4XY 0.02635 -0.00759 -0.02747 0.00935 0.00295 65 4XZ 0.02743 -0.03111 -0.00580 -0.02198 -0.03283 66 4YZ -0.01747 0.05794 0.04527 0.03371 -0.01629 67 8 H 1S 0.12109 0.00813 -0.34309 0.05328 0.27968 68 2S -0.58151 0.18601 1.46327 -0.38498 -0.70909 69 9 C 1S 0.00607 0.00294 -0.00256 -0.02600 -0.00468 70 2S -0.41286 -0.17288 -0.01515 -0.02931 0.19146 71 2PX -0.10002 -0.44450 0.05071 -0.05796 0.11021 72 2PY -0.10046 0.11296 0.06999 0.01996 0.00387 73 2PZ 0.13686 -0.23762 0.33665 -0.04356 0.11702 74 3S 0.72041 0.21403 0.28295 0.75927 0.05623 75 3PX 0.09219 1.51589 0.07622 -0.08133 -0.37008 76 3PY 0.05505 -0.90369 -0.73498 0.30236 0.07341 77 3PZ -0.25114 0.42195 -1.16576 0.19405 -0.21887 78 4XX 0.01072 0.03554 -0.01353 -0.03487 -0.01978 79 4YY -0.07124 -0.00141 0.00102 0.03684 0.03714 80 4ZZ -0.00702 -0.05815 0.01586 -0.01902 0.02122 81 4XY 0.07021 0.02943 0.02402 0.00859 0.00991 82 4XZ 0.00614 0.02391 -0.02672 -0.03470 -0.04783 83 4YZ -0.00877 -0.00303 -0.03645 0.05577 0.01280 84 10 C 1S 0.00606 -0.00288 0.00262 -0.02599 -0.00469 85 2S -0.41294 0.17273 0.01419 -0.02889 0.19161 86 2PX -0.10023 0.44436 -0.05112 -0.05726 0.11038 87 2PY 0.10030 0.11303 0.07038 -0.01942 -0.00384 88 2PZ 0.13727 0.23738 -0.33646 -0.04416 0.11699 89 3S 0.72134 -0.21516 -0.28265 0.75827 0.05605 90 3PX 0.09287 -1.51525 -0.07517 -0.08459 -0.37087 91 3PY -0.05333 -0.90311 -0.73510 -0.30699 -0.07387 92 3PZ -0.25245 -0.42194 1.16476 0.19720 -0.21849 93 4XX 0.01075 -0.03543 0.01367 -0.03491 -0.01980 94 4YY -0.07125 0.00129 -0.00123 0.03685 0.03714 95 4ZZ -0.00704 0.05815 -0.01593 -0.01893 0.02125 96 4XY -0.07027 0.02940 0.02381 -0.00848 -0.00989 97 4XZ 0.00607 -0.02380 0.02681 -0.03470 -0.04784 98 4YZ 0.00882 -0.00296 -0.03635 -0.05584 -0.01280 99 11 H 1S 0.03014 -0.17676 0.02087 -0.32017 -0.10582 100 2S -0.29213 0.72309 -0.69460 0.23326 -0.16312 101 12 H 1S 0.29711 -0.27443 0.11391 -0.21191 -0.13016 102 2S -0.46943 1.08706 -0.31879 -0.02374 0.39499 103 13 H 1S 0.03001 0.17730 -0.02041 -0.31991 -0.10578 104 2S -0.29258 -0.72320 0.69383 0.23391 -0.16313 105 14 H 1S 0.29707 0.27521 -0.11257 -0.21167 -0.13009 106 2S -0.46921 -1.08784 0.31716 -0.02487 0.39459 107 15 C 1S 0.01465 0.00000 0.00001 -0.00426 0.01174 108 2S -0.12327 0.00063 0.00077 -0.79105 -0.10152 109 2PX 0.01083 -0.00019 -0.00029 0.27498 0.06510 110 2PY -0.00001 -0.00341 0.00623 -0.00002 -0.00001 111 2PZ -0.20279 0.00014 0.00002 -0.15254 -0.02840 112 3S 0.15634 -0.00165 -0.00216 2.08173 0.36035 113 3PX -0.20713 0.00007 0.00005 -0.22260 0.15451 114 3PY 0.00011 -0.00905 -0.06146 -0.00010 0.00000 115 3PZ 0.74364 -0.00005 0.00044 0.09551 -0.05977 116 4XX 0.05572 0.00002 0.00007 -0.02246 -0.01688 117 4YY -0.05538 0.00002 0.00000 -0.03570 0.01919 118 4ZZ -0.00943 0.00000 -0.00001 0.00221 0.02532 119 4XY 0.00001 -0.01256 0.00058 -0.00002 -0.00001 120 4XZ -0.00007 0.00001 0.00001 -0.01689 0.01488 121 4YZ 0.00001 0.00487 -0.00419 0.00001 0.00001 122 16 C 1S -0.00493 0.00325 0.00749 0.00913 -0.00623 123 2S -0.39754 0.14939 0.03097 -0.21409 0.36064 124 2PX 0.15097 -0.05258 -0.00006 -0.14332 0.00924 125 2PY 0.14577 -0.11976 0.09802 0.13283 -0.16699 126 2PZ 0.22993 -0.23757 0.21021 0.18815 -0.25266 127 3S 0.96436 -0.20268 -0.52321 0.49844 -0.83173 128 3PX -0.19186 -0.11973 0.26698 0.34812 -0.10255 129 3PY -0.39751 0.54102 -0.67957 -0.25411 0.45295 130 3PZ -0.42848 0.83637 -0.78701 -0.44478 0.59016 131 4XX -0.03886 0.01946 -0.02128 -0.02172 0.02829 132 4YY -0.01888 0.02141 -0.02186 -0.01305 0.01993 133 4ZZ -0.00334 0.00286 0.02031 0.01895 0.00554 134 4XY -0.02724 0.00252 -0.00116 -0.04096 0.04940 135 4XZ 0.00389 -0.00814 -0.00971 -0.05605 0.00379 136 4YZ 0.05364 -0.00736 0.01588 0.01933 -0.05181 137 17 C 1S -0.00491 -0.00327 -0.00752 0.00910 -0.00624 138 2S -0.39748 -0.14908 -0.03119 -0.21445 0.36045 139 2PX 0.15099 0.05294 0.00065 -0.14324 0.00925 140 2PY -0.14585 -0.11953 0.09799 -0.13289 0.16697 141 2PZ 0.23031 0.23744 -0.21024 0.18804 -0.25258 142 3S 0.96355 0.20197 0.52403 0.50008 -0.83153 143 3PX -0.19157 0.11902 -0.26799 0.34785 -0.10236 144 3PY 0.39840 0.54063 -0.67922 0.25384 -0.45263 145 3PZ -0.42989 -0.83587 0.78712 -0.44415 0.58962 146 4XX -0.03888 -0.01942 0.02123 -0.02170 0.02829 147 4YY -0.01889 -0.02140 0.02188 -0.01305 0.01991 148 4ZZ -0.00332 -0.00290 -0.02036 0.01889 0.00551 149 4XY 0.02724 0.00247 -0.00119 0.04096 -0.04941 150 4XZ 0.00387 0.00825 0.00984 -0.05602 0.00381 151 4YZ -0.05367 -0.00733 0.01583 -0.01930 0.05182 152 18 H 1S 0.02150 -0.00020 -0.00024 0.23790 0.18557 153 2S -0.53493 0.00061 0.00047 -0.80035 -0.16511 154 19 H 1S 0.14537 -0.06557 0.15906 0.16389 -0.22141 155 2S -0.76064 0.78422 -0.69969 -0.68070 0.92328 156 20 H 1S 0.14563 0.06527 -0.15916 0.16357 -0.22150 157 2S -0.76172 -0.78317 0.69957 -0.68044 0.92287 158 21 H 1S 0.20786 -0.00009 -0.00004 0.16724 0.05270 159 2S -0.04656 0.00045 0.00068 -0.66432 -0.06447 160 22 O 1S -0.00652 -0.00313 0.00205 -0.00257 0.00884 161 2S 0.06954 0.01723 -0.01080 -0.22851 -0.02638 162 2PX -0.09049 0.06258 -0.00438 -0.03032 0.07726 163 2PY 0.07733 0.04311 -0.00088 -0.20593 -0.15550 164 2PZ -0.05076 0.08832 -0.01974 -0.09987 0.08497 165 3S -0.08977 0.10405 -0.19089 0.28766 -0.15866 166 3PX 0.06696 -0.00276 -0.08768 0.16534 -0.13368 167 3PY -0.21503 -0.11073 0.05369 0.26972 0.34778 168 3PZ 0.04562 -0.05066 0.02651 0.06646 -0.12712 169 4XX -0.00998 0.00658 -0.01078 -0.07686 -0.00316 170 4YY 0.06136 0.00893 -0.01534 -0.06127 -0.03354 171 4ZZ 0.00619 0.00337 0.01269 -0.09613 0.00732 172 4XY -0.01320 -0.01405 0.02012 -0.03747 0.00436 173 4XZ 0.02070 0.00263 0.01089 0.01820 -0.00751 174 4YZ -0.00503 -0.00706 -0.00355 0.03303 -0.01016 175 23 O 1S -0.00652 0.00313 -0.00205 -0.00257 0.00885 176 2S 0.06945 -0.01674 0.01142 -0.22849 -0.02638 177 2PX -0.09052 -0.06256 0.00430 -0.03050 0.07724 178 2PY -0.07731 0.04267 -0.00147 0.20598 0.15557 179 2PZ -0.05082 -0.08814 0.01990 -0.10002 0.08493 180 3S -0.08990 -0.10464 0.19014 0.28794 -0.15886 181 3PX 0.06679 0.00257 0.08746 0.16575 -0.13372 182 3PY 0.21497 -0.11013 0.05471 -0.26981 -0.34795 183 3PZ 0.04566 0.05059 -0.02661 0.06652 -0.12710 184 4XX -0.01001 -0.00642 0.01094 -0.07684 -0.00315 185 4YY 0.06132 -0.00879 0.01558 -0.06123 -0.03352 186 4ZZ 0.00617 -0.00318 -0.01248 -0.09616 0.00731 187 4XY 0.01316 -0.01411 0.02005 0.03749 -0.00436 188 4XZ 0.02073 -0.00267 -0.01089 0.01816 -0.00750 189 4YZ 0.00503 -0.00701 -0.00346 -0.03306 0.01016 101 102 103 104 105 V V V V V Eigenvalues -- 0.91949 0.95058 0.96227 0.97338 0.98558 1 1 C 1S -0.00458 -0.00593 -0.00522 0.00836 0.01181 2 2S 0.31165 -0.30298 -0.01775 -0.16840 0.14178 3 2PX -0.04559 -0.04956 -0.03406 -0.02385 0.00378 4 2PY 0.38782 -0.27597 0.01876 -0.18982 0.04388 5 2PZ -0.07835 -0.00684 -0.04934 -0.27816 -0.21127 6 3S -0.66561 0.84195 0.48375 1.70657 -0.72442 7 3PX 0.17084 0.21544 0.16202 -0.24321 -0.21452 8 3PY -0.80700 0.34699 -0.13462 0.27440 -0.19050 9 3PZ -0.05342 -0.19641 0.54671 2.11715 0.57678 10 4XX -0.00385 -0.03730 -0.01881 -0.07711 -0.00593 11 4YY -0.02879 0.02241 -0.00612 0.01796 0.05905 12 4ZZ 0.08434 -0.03671 0.02270 0.07329 -0.02606 13 4XY 0.01547 -0.00405 0.05136 0.04805 -0.02965 14 4XZ 0.01145 0.02583 0.02628 -0.02439 0.00076 15 4YZ 0.01143 0.00127 0.01510 0.02650 -0.02526 16 2 H 1S -0.29955 0.18704 -0.04285 0.08060 0.08763 17 2S 0.93985 -0.59427 0.14548 -0.46005 -0.00360 18 3 C 1S -0.00329 -0.00177 -0.00183 -0.00022 0.01003 19 2S 0.29427 -0.23066 -0.13991 0.41383 0.47078 20 2PX 0.03950 0.13863 -0.05347 0.02760 0.07738 21 2PY 0.10526 -0.12459 0.19162 0.22539 -0.08699 22 2PZ 0.09022 -0.16166 -0.06446 -0.03418 0.06197 23 3S -0.45369 0.64442 0.56231 -1.29518 -2.00009 24 3PX -0.12663 -0.22395 -0.10705 -0.43698 0.07598 25 3PY 0.06190 0.26470 -1.00033 -1.98336 0.69801 26 3PZ 0.00007 0.25023 0.60274 1.16881 -0.52040 27 4XX 0.02940 -0.00713 -0.00575 0.01881 0.03158 28 4YY 0.04958 -0.02602 0.02118 0.03617 -0.00080 29 4ZZ -0.03565 0.00573 -0.02245 -0.00816 0.03669 30 4XY 0.03043 0.01270 0.01630 0.00657 -0.02412 31 4XZ 0.00681 -0.00224 0.02806 0.02087 -0.02829 32 4YZ -0.04623 0.02891 -0.00579 0.00981 0.03070 33 4 H 1S -0.28600 0.09424 -0.12571 -0.16360 0.17189 34 2S 0.34966 -0.49388 0.03128 0.39388 0.24659 35 5 C 1S -0.00330 -0.00177 0.00183 0.00022 -0.01004 36 2S 0.29432 -0.23082 0.13984 -0.41382 -0.47079 37 2PX 0.03953 0.13848 0.05345 -0.02769 -0.07746 38 2PY -0.10526 0.12447 0.19163 0.22535 -0.08697 39 2PZ 0.09023 -0.16161 0.06443 0.03427 -0.06190 40 3S -0.45384 0.64515 -0.56222 1.29489 2.00067 41 3PX -0.12675 -0.22387 0.10725 0.43749 -0.07594 42 3PY -0.06214 -0.26397 -1.00018 -1.98295 0.69754 43 3PZ -0.00023 0.25041 -0.60283 -1.16917 0.52026 44 4XX 0.02942 -0.00714 0.00575 -0.01880 -0.03158 45 4YY 0.04955 -0.02600 -0.02119 -0.03617 0.00080 46 4ZZ -0.03564 0.00570 0.02246 0.00816 -0.03670 47 4XY -0.03043 -0.01272 0.01632 0.00659 -0.02415 48 4XZ 0.00679 -0.00221 -0.02804 -0.02087 0.02829 49 4YZ 0.04624 -0.02891 -0.00582 0.00980 0.03075 50 6 H 1S -0.28602 0.09405 0.12576 0.16356 -0.17204 51 2S 0.34973 -0.49367 -0.03138 -0.39371 -0.24641 52 7 C 1S -0.00458 -0.00594 0.00522 -0.00837 -0.01181 53 2S 0.31141 -0.30304 0.01754 0.16830 -0.14142 54 2PX -0.04562 -0.04968 0.03408 0.02388 -0.00372 55 2PY -0.38766 0.27601 0.01882 -0.18985 0.04371 56 2PZ -0.07845 -0.00680 0.04937 0.27808 0.21133 57 3S -0.66495 0.84256 -0.48342 -1.70654 0.72331 58 3PX 0.17122 0.21580 -0.16200 0.24296 0.21459 59 3PY 0.80679 -0.34685 -0.13479 0.27468 -0.19004 60 3PZ -0.05343 -0.19632 -0.54674 -2.11677 -0.57739 61 4XX -0.00387 -0.03733 0.01879 0.07711 0.00595 62 4YY -0.02876 0.02241 0.00613 -0.01796 -0.05905 63 4ZZ 0.08432 -0.03669 -0.02271 -0.07331 0.02608 64 4XY -0.01547 0.00399 0.05136 0.04807 -0.02962 65 4XZ 0.01146 0.02584 -0.02626 0.02439 -0.00077 66 4YZ -0.01146 -0.00130 0.01511 0.02651 -0.02529 67 8 H 1S -0.29940 0.18709 0.04284 -0.08061 -0.08765 68 2S 0.93943 -0.59427 -0.14572 0.45991 0.00407 69 9 C 1S 0.01138 0.00820 0.02506 -0.00753 0.00997 70 2S -0.21525 -0.39428 -0.70432 0.17445 -0.18472 71 2PX -0.15046 -0.30683 -0.20018 0.04000 -0.10956 72 2PY -0.00978 -0.19614 -0.21217 -0.01797 -0.17259 73 2PZ -0.17941 0.19490 0.25208 -0.08233 0.02695 74 3S 0.19438 0.80517 1.64223 0.02198 0.49492 75 3PX 0.39623 0.58465 0.11419 -0.74174 0.05408 76 3PY 0.03950 0.16888 0.43261 0.55837 0.90904 77 3PZ 0.22581 -0.31954 -0.75628 -0.12948 0.16093 78 4XX 0.03284 0.00016 0.02843 0.10920 -0.03218 79 4YY -0.04084 -0.07173 -0.04730 0.00710 -0.02118 80 4ZZ -0.01776 0.00945 -0.04870 -0.09486 0.03770 81 4XY -0.00981 0.00390 0.01983 0.01479 0.00561 82 4XZ 0.02097 0.03065 0.06517 -0.03660 -0.00146 83 4YZ -0.03205 -0.06578 -0.00838 0.02979 -0.01076 84 10 C 1S 0.01139 0.00821 -0.02506 0.00752 -0.00996 85 2S -0.21541 -0.39455 0.70379 -0.17494 0.18514 86 2PX -0.15056 -0.30698 0.19987 -0.04012 0.10970 87 2PY 0.00980 0.19610 -0.21197 -0.01791 -0.17263 88 2PZ -0.17925 0.19505 -0.25212 0.08236 -0.02711 89 3S 0.19472 0.80569 -1.64117 -0.02087 -0.49600 90 3PX 0.39662 0.58495 -0.11363 0.74182 -0.05432 91 3PY -0.03923 -0.16880 0.43223 0.55815 0.90928 92 3PZ 0.22496 -0.32028 0.75639 0.12949 -0.16050 93 4XX 0.03286 0.00025 -0.02847 -0.10922 0.03220 94 4YY -0.04086 -0.07179 0.04723 -0.00717 0.02123 95 4ZZ -0.01779 0.00940 0.04873 0.09486 -0.03769 96 4XY 0.00979 -0.00392 0.01982 0.01475 0.00562 97 4XZ 0.02095 0.03066 -0.06509 0.03668 0.00141 98 4YZ 0.03204 0.06576 -0.00837 0.02976 -0.01074 99 11 H 1S 0.10621 0.38342 0.32176 -0.45480 0.25579 100 2S 0.05754 -0.74631 -1.05328 0.37214 -0.51828 101 12 H 1S 0.15857 0.21087 -0.54813 -0.14263 -0.07376 102 2S -0.47302 -0.66949 0.93295 0.00455 0.35436 103 13 H 1S 0.10613 0.38334 -0.32152 0.45492 -0.25584 104 2S 0.05727 -0.74651 1.05283 -0.37254 0.51870 105 14 H 1S 0.15847 0.21050 0.54831 0.14278 0.07370 106 2S -0.47275 -0.66875 -0.93365 -0.00501 -0.35393 107 15 C 1S -0.00177 -0.00922 0.00000 0.00000 0.00000 108 2S -0.63020 -0.22655 0.00000 -0.00011 -0.00005 109 2PX 0.31082 0.17984 0.00002 0.00004 0.00000 110 2PY 0.00000 -0.00006 0.05370 0.07031 -0.11012 111 2PZ -0.09691 0.10646 0.00002 -0.00006 -0.00004 112 3S 1.69350 0.75635 0.00005 0.00027 0.00008 113 3PX -0.24872 -0.09998 0.00001 -0.00001 -0.00002 114 3PY -0.00001 0.00010 -0.19216 -0.09763 0.42813 115 3PZ 0.02644 -0.62229 -0.00013 0.00012 0.00008 116 4XX -0.03717 -0.07267 -0.00001 -0.00003 0.00000 117 4YY -0.04320 0.02761 0.00001 0.00000 -0.00001 118 4ZZ 0.02590 0.02305 0.00000 0.00001 0.00001 119 4XY -0.00001 -0.00004 0.02467 0.05425 -0.03403 120 4XZ 0.00277 -0.00565 0.00000 0.00001 0.00001 121 4YZ 0.00000 0.00000 0.00085 -0.03198 -0.04363 122 16 C 1S 0.00373 0.00231 0.00985 0.01329 -0.00071 123 2S 0.12475 0.24968 0.19027 -0.04672 -0.64245 124 2PX -0.09308 -0.15026 0.04019 0.05839 -0.02027 125 2PY -0.03900 -0.07772 0.07903 -0.05722 -0.05211 126 2PZ 0.04481 -0.06240 0.08607 0.00453 0.26755 127 3S -0.18211 -0.67291 -1.06378 0.19785 2.50734 128 3PX 0.15115 0.30309 0.07933 -0.63700 -0.41001 129 3PY 0.08801 0.29864 -0.66523 0.29467 0.62062 130 3PZ -0.02568 0.14353 -0.52778 0.19445 -0.72031 131 4XX 0.02844 0.00522 -0.00124 -0.01167 -0.00741 132 4YY -0.00141 0.00944 -0.00905 0.00977 0.00060 133 4ZZ 0.00308 0.00926 0.01371 0.01911 -0.02246 134 4XY 0.02315 -0.01126 -0.01150 -0.00044 0.00699 135 4XZ -0.02628 -0.01706 0.00281 0.01189 -0.01182 136 4YZ 0.01464 -0.07994 0.00314 0.00798 0.01049 137 17 C 1S 0.00374 0.00232 -0.00986 -0.01329 0.00071 138 2S 0.12470 0.25007 -0.19025 0.04676 0.64250 139 2PX -0.09308 -0.15024 -0.04029 -0.05840 0.02028 140 2PY 0.03913 0.07768 0.07905 -0.05720 -0.05218 141 2PZ 0.04480 -0.06254 -0.08615 -0.00445 -0.26757 142 3S -0.18154 -0.67463 1.06369 -0.19780 -2.50713 143 3PX 0.15088 0.30318 -0.07914 0.63710 0.41001 144 3PY -0.08863 -0.29811 -0.66530 0.29466 0.62088 145 3PZ -0.02541 0.14375 0.52785 -0.19454 0.72043 146 4XX 0.02844 0.00524 0.00124 0.01167 0.00741 147 4YY -0.00139 0.00943 0.00904 -0.00978 -0.00057 148 4ZZ 0.00308 0.00928 -0.01370 -0.01911 0.02244 149 4XY -0.02315 0.01127 -0.01149 -0.00045 0.00697 150 4XZ -0.02628 -0.01705 -0.00281 -0.01189 0.01181 151 4YZ -0.01464 0.07995 0.00318 0.00800 0.01044 152 18 H 1S 0.30382 0.15609 0.00005 0.00006 -0.00002 153 2S -0.72350 0.04747 0.00003 -0.00019 -0.00005 154 19 H 1S 0.01097 -0.15508 0.05312 0.17761 0.18547 155 2S 0.05171 0.57722 -0.43550 0.10317 -0.86942 156 20 H 1S 0.01107 -0.15516 -0.05318 -0.17764 -0.18540 157 2S 0.05193 0.57754 0.43564 -0.10310 0.86918 158 21 H 1S 0.18739 -0.03809 -0.00002 0.00003 0.00002 159 2S -0.64815 -0.37956 -0.00003 -0.00003 -0.00001 160 22 O 1S 0.00305 0.00300 0.00211 -0.00136 0.00231 161 2S -0.08005 -0.08949 -0.10198 -0.19503 0.21942 162 2PX 0.11516 0.02848 -0.01994 0.04346 0.05835 163 2PY -0.15136 -0.10401 -0.08899 -0.23633 0.06533 164 2PZ 0.04850 -0.02410 -0.11133 0.14163 0.32068 165 3S 0.01611 0.16762 0.02043 0.54841 -0.29821 166 3PX -0.06920 0.06669 -0.10301 -0.01607 0.03533 167 3PY 0.27606 0.22169 0.18446 0.29836 -0.15371 168 3PZ -0.05879 0.03304 0.16042 -0.23799 -0.59722 169 4XX -0.03934 0.01361 -0.04778 -0.07283 0.10712 170 4YY -0.02905 -0.06265 -0.02850 -0.02162 0.07285 171 4ZZ -0.02119 -0.03379 -0.02378 -0.07952 0.03756 172 4XY -0.02840 0.00124 0.01336 -0.00087 -0.01075 173 4XZ -0.00962 -0.01255 0.00890 -0.01056 -0.01982 174 4YZ 0.01981 0.01958 -0.00567 -0.00002 0.00769 175 23 O 1S 0.00305 0.00300 -0.00211 0.00136 -0.00231 176 2S -0.08009 -0.08967 0.10191 0.19503 -0.21934 177 2PX 0.11515 0.02846 0.01997 -0.04343 -0.05839 178 2PY 0.15139 0.10419 -0.08893 -0.23629 0.06528 179 2PZ 0.04858 -0.02422 0.11136 -0.14167 -0.32069 180 3S 0.01623 0.16777 -0.02030 -0.54843 0.29800 181 3PX -0.06915 0.06666 0.10298 0.01604 -0.03529 182 3PY -0.27604 -0.22204 0.18437 0.29833 -0.15363 183 3PZ -0.05890 0.03327 -0.16047 0.23803 0.59725 184 4XX -0.03937 0.01352 0.04778 0.07285 -0.10711 185 4YY -0.02904 -0.06269 0.02847 0.02161 -0.07283 186 4ZZ -0.02120 -0.03384 0.02375 0.07952 -0.03751 187 4XY 0.02840 -0.00124 0.01336 -0.00088 -0.01076 188 4XZ -0.00962 -0.01255 -0.00891 0.01056 0.01983 189 4YZ -0.01981 -0.01957 -0.00567 -0.00004 0.00769 106 107 108 109 110 V V V V V Eigenvalues -- 1.01131 1.05344 1.07621 1.12035 1.12972 1 1 C 1S 0.00566 -0.00339 -0.01650 0.00759 0.00638 2 2S 0.48261 -0.25516 -0.05889 0.61391 0.39259 3 2PX -0.10998 0.03866 -0.11542 -0.14480 -0.00056 4 2PY 0.04347 -0.00369 -0.04986 0.02621 0.04898 5 2PZ 0.08644 0.12287 -0.12843 0.13250 0.02119 6 3S -1.94278 0.18377 0.89837 -2.09603 -1.59093 7 3PX 0.27080 0.33427 -0.10059 0.46089 -0.15687 8 3PY -0.15698 -0.67668 -0.28419 0.41849 0.55359 9 3PZ -1.00171 -0.89412 0.71375 -1.01315 -0.02030 10 4XX -0.01342 -0.09740 -0.04937 0.03103 0.08635 11 4YY 0.08142 0.08019 0.01160 0.03437 -0.00403 12 4ZZ -0.02779 -0.01442 0.01842 -0.01998 -0.03886 13 4XY -0.02213 -0.03290 -0.01679 0.00432 -0.07003 14 4XZ -0.02108 0.03606 -0.00034 -0.03595 -0.01505 15 4YZ -0.00761 0.04071 -0.00562 -0.01071 -0.01088 16 2 H 1S 0.12922 0.35146 0.02025 -0.06607 -0.18967 17 2S 0.19388 -0.08078 -0.07452 0.23495 0.12698 18 3 C 1S 0.01227 -0.01782 0.00089 -0.01787 -0.01865 19 2S 0.25402 -0.46980 0.26363 -0.56852 -0.58006 20 2PX -0.10722 0.18208 -0.03422 -0.01045 -0.01569 21 2PY -0.17253 -0.19591 -0.00209 -0.03424 0.08299 22 2PZ 0.16648 0.01378 -0.00184 0.08419 0.13587 23 3S -0.95003 1.63425 -1.27569 2.12704 1.08629 24 3PX 0.47095 -0.43287 -0.22196 0.13362 0.18814 25 3PY 1.85705 1.08476 -0.14519 0.46783 -0.22515 26 3PZ -1.14231 0.23206 0.57282 -0.76948 -0.74748 27 4XX -0.01236 0.01701 0.00578 0.01730 0.06989 28 4YY -0.01803 -0.01080 0.00346 -0.08710 -0.09327 29 4ZZ 0.06839 -0.06251 -0.00050 0.00418 -0.03709 30 4XY -0.00527 0.08434 -0.00272 -0.00959 -0.08922 31 4XZ -0.02147 0.00016 -0.01906 0.01582 -0.02451 32 4YZ 0.00006 -0.00550 0.00299 -0.06772 -0.03653 33 4 H 1S 0.04821 -0.31583 -0.05798 0.01482 0.12078 34 2S 0.16520 -0.57644 0.00093 -0.07548 0.11671 35 5 C 1S -0.01226 -0.01782 -0.00086 -0.01789 -0.01864 36 2S -0.25379 -0.47005 -0.26278 -0.56922 -0.58022 37 2PX 0.10726 0.18202 0.03405 -0.01045 -0.01551 38 2PY -0.17250 0.19603 -0.00231 0.03426 -0.08289 39 2PZ -0.16654 0.01387 0.00180 0.08422 0.13581 40 3S 0.94947 1.63536 1.27279 2.12993 1.08831 41 3PX -0.47130 -0.43209 0.22226 0.13286 0.18641 42 3PY 1.85698 -1.08599 -0.14382 -0.46793 0.22514 43 3PZ 1.14265 0.23021 -0.57251 -0.76826 -0.74492 44 4XX 0.01235 0.01706 -0.00580 0.01721 0.06973 45 4YY 0.01805 -0.01084 -0.00340 -0.08713 -0.09326 46 4ZZ -0.06837 -0.06251 0.00058 0.00419 -0.03697 47 4XY -0.00528 -0.08432 -0.00266 0.00955 0.08918 48 4XZ 0.02149 0.00012 0.01906 0.01592 -0.02433 49 4YZ 0.00006 0.00550 0.00295 0.06781 0.03667 50 6 H 1S -0.04818 -0.31555 0.05820 0.01398 0.11965 51 2S -0.16506 -0.57631 -0.00033 -0.07617 0.11579 52 7 C 1S -0.00566 -0.00337 0.01648 0.00760 0.00637 53 2S -0.48280 -0.25509 0.05867 0.61503 0.39383 54 2PX 0.10999 0.03869 0.11535 -0.14490 -0.00078 55 2PY 0.04366 0.00352 -0.04990 -0.02592 -0.04811 56 2PZ -0.08646 0.12298 0.12819 0.13266 0.02144 57 3S 1.94366 0.18209 -0.89661 -2.09790 -1.59094 58 3PX -0.27075 0.33470 0.10037 0.46184 -0.15509 59 3PY -0.15743 0.67676 -0.28422 -0.41862 -0.55571 60 3PZ 1.00167 -0.89545 -0.71260 -1.01363 -0.02094 61 4XX 0.01343 -0.09735 0.04945 0.03094 0.08619 62 4YY -0.08145 0.08020 -0.01171 0.03449 -0.00392 63 4ZZ 0.02779 -0.01446 -0.01841 -0.01989 -0.03871 64 4XY -0.02214 0.03288 -0.01683 -0.00436 0.06989 65 4XZ 0.02107 0.03611 0.00033 -0.03607 -0.01530 66 4YZ -0.00762 -0.04068 -0.00559 0.01062 0.01079 67 8 H 1S -0.12913 0.35147 -0.02060 -0.06592 -0.18987 68 2S -0.19425 -0.08052 0.07453 0.23502 0.12596 69 9 C 1S 0.00788 0.00180 0.00037 0.00446 -0.00763 70 2S 0.10863 0.30132 -0.00427 0.02662 -0.13635 71 2PX 0.05103 0.13024 -0.00572 0.11809 0.08224 72 2PY -0.00854 0.01762 -0.04177 0.05590 0.02275 73 2PZ -0.03567 -0.17461 -0.06261 0.13832 0.18898 74 3S -0.60077 -1.23061 -0.09658 -0.30819 0.71545 75 3PX -0.08930 0.17894 -0.07238 -0.32484 -0.46095 76 3PY 0.06925 -0.11206 0.38059 -0.27683 0.07609 77 3PZ 0.25852 0.08652 0.09198 -0.17414 -0.23244 78 4XX -0.01778 0.03252 0.00944 0.00142 -0.04866 79 4YY 0.00184 0.04883 -0.00452 -0.00919 -0.02352 80 4ZZ 0.03100 -0.04388 -0.01447 0.01683 0.05314 81 4XY -0.00476 0.02496 0.00664 -0.01106 0.03043 82 4XZ -0.00643 -0.06070 -0.00501 0.01927 -0.02583 83 4YZ -0.01708 -0.09325 -0.00046 0.03583 0.06472 84 10 C 1S -0.00786 0.00179 -0.00036 0.00452 -0.00753 85 2S -0.10833 0.30133 0.00422 0.02732 -0.13507 86 2PX -0.05109 0.13015 0.00561 0.11847 0.08276 87 2PY -0.00852 -0.01768 -0.04179 -0.05593 -0.02279 88 2PZ 0.03570 -0.17461 0.06265 0.13827 0.18904 89 3S 0.60016 -1.23066 0.09686 -0.31076 0.71138 90 3PX 0.08940 0.17947 0.07232 -0.32677 -0.46386 91 3PY 0.06944 0.11288 0.38070 0.27684 -0.07489 92 3PZ -0.25853 0.08625 -0.09194 -0.17398 -0.23269 93 4XX 0.01779 0.03250 -0.00948 0.00158 -0.04839 94 4YY -0.00180 0.04878 0.00450 -0.00915 -0.02345 95 4ZZ -0.03100 -0.04382 0.01453 0.01676 0.05300 96 4XY -0.00475 -0.02494 0.00662 0.01106 -0.03036 97 4XZ 0.00644 -0.06073 0.00509 0.01926 -0.02579 98 4YZ -0.01708 0.09328 -0.00055 -0.03586 -0.06481 99 11 H 1S 0.11760 -0.15190 -0.03939 0.04292 -0.02160 100 2S 0.05266 0.45523 0.05968 -0.12334 -0.38629 101 12 H 1S 0.00984 -0.14393 -0.03345 0.06497 0.01731 102 2S -0.17942 0.22769 0.11808 0.28464 0.22301 103 13 H 1S -0.11755 -0.15198 0.03956 0.04296 -0.02152 104 2S -0.05253 0.45538 -0.05985 -0.12277 -0.38514 105 14 H 1S -0.00978 -0.14385 0.03362 0.06446 0.01632 106 2S 0.17946 0.22771 -0.11825 0.28363 0.22134 107 15 C 1S 0.00000 -0.00528 0.00000 0.05239 -0.05094 108 2S 0.00004 -0.08682 0.00006 0.81884 -0.78495 109 2PX -0.00004 0.22088 -0.00010 0.16802 0.10896 110 2PY 0.16898 -0.00002 -0.12330 0.00011 0.00014 111 2PZ -0.00002 -0.07484 -0.00001 0.07332 0.00871 112 3S -0.00022 0.40653 -0.00042 -1.40560 1.64848 113 3PX 0.00006 -0.15069 -0.00002 -0.15791 -0.25114 114 3PY -0.56890 0.00010 0.52660 -0.00032 -0.00008 115 3PZ 0.00010 0.12860 0.00015 -0.57957 -0.19323 116 4XX -0.00001 -0.08745 0.00005 0.02844 -0.20961 117 4YY 0.00000 0.02558 -0.00004 0.10922 -0.00370 118 4ZZ 0.00001 0.02374 0.00000 0.02911 0.03410 119 4XY 0.06234 0.00002 0.05616 0.00006 0.00010 120 4XZ 0.00002 0.04273 -0.00003 -0.07610 0.09080 121 4YZ 0.02644 0.00009 0.19735 0.00010 0.00005 122 16 C 1S -0.01205 0.01973 -0.00242 -0.01328 0.01067 123 2S -0.49511 0.16881 -0.42416 0.10489 0.37597 124 2PX -0.01288 -0.02775 -0.16497 0.02620 0.09745 125 2PY 0.02528 0.15421 -0.10227 -0.06216 0.04499 126 2PZ 0.01023 0.22994 -0.07963 0.09266 0.07937 127 3S 0.69663 0.09768 2.26529 -0.04083 -0.17987 128 3PX 0.42174 -0.08963 -0.12823 -0.24034 -0.05798 129 3PY -0.10647 -0.35083 1.61346 0.25659 -0.35359 130 3PZ -0.65449 -0.37828 1.17973 0.03186 -0.13499 131 4XX -0.05505 0.03033 -0.06580 -0.09509 0.00066 132 4YY -0.01491 0.03873 0.01310 0.00407 0.05308 133 4ZZ -0.04771 -0.03889 0.05620 0.06810 -0.02811 134 4XY -0.00482 0.04591 -0.03787 0.06899 0.03441 135 4XZ 0.09751 0.00819 -0.02844 -0.02208 -0.02336 136 4YZ -0.02181 0.01031 0.03338 0.02465 -0.07023 137 17 C 1S 0.01205 0.01974 0.00241 -0.01326 0.01068 138 2S 0.49506 0.16915 0.42394 0.10427 0.37486 139 2PX 0.01284 -0.02764 0.16505 0.02598 0.09693 140 2PY 0.02532 -0.15426 -0.10208 0.06261 -0.04437 141 2PZ -0.01033 0.23002 0.07949 0.09286 0.07969 142 3S -0.69649 0.09597 -2.26527 -0.03780 -0.17598 143 3PX -0.42174 -0.08960 0.12802 -0.23974 -0.05557 144 3PY -0.10652 0.35201 1.61305 -0.25849 0.35079 145 3PZ 0.65476 -0.37938 -1.17921 0.03042 -0.13867 146 4XX 0.05507 0.03039 0.06585 -0.09494 0.00082 147 4YY 0.01489 0.03873 -0.01316 0.00410 0.05307 148 4ZZ 0.04773 -0.03894 -0.05618 0.06798 -0.02830 149 4XY -0.00484 -0.04596 -0.03775 -0.06901 -0.03442 150 4XZ -0.09751 0.00822 0.02843 -0.02207 -0.02326 151 4YZ -0.02181 -0.01027 0.03342 -0.02455 0.07041 152 18 H 1S 0.00003 0.09879 -0.00005 0.20893 0.00257 153 2S -0.00003 -0.27738 -0.00002 0.53744 -0.37856 154 19 H 1S -0.13570 0.12903 0.39394 0.13694 -0.11501 155 2S -0.41788 -0.44685 0.30595 -0.03880 0.04150 156 20 H 1S 0.13566 0.12865 -0.39400 0.13635 -0.11613 157 2S 0.41800 -0.44702 -0.30540 -0.03879 0.04115 158 21 H 1S 0.00001 0.14546 -0.00007 0.09516 -0.08843 159 2S 0.00008 -0.23254 0.00018 0.08209 -0.55400 160 22 O 1S 0.01098 0.00403 0.00323 0.00408 0.00959 161 2S -0.21386 0.13393 0.26012 -0.02736 0.20248 162 2PX 0.08279 0.13811 -0.24185 -0.17355 0.12445 163 2PY -0.31239 -0.04454 0.12131 -0.28222 0.23550 164 2PZ -0.23515 0.04128 -0.32239 -0.12941 -0.05282 165 3S 0.27817 -0.21643 -0.26788 0.14304 -0.58383 166 3PX -0.35652 -0.13188 0.57750 0.22580 -0.11793 167 3PY 0.54086 -0.01257 -0.34104 0.45942 -0.36069 168 3PZ 0.39108 0.02125 0.40876 0.32270 0.16043 169 4XX -0.10156 0.05199 0.01147 0.00691 0.13796 170 4YY 0.00621 -0.00953 0.06233 0.02036 -0.06410 171 4ZZ -0.09328 0.06539 0.15919 -0.07795 0.11525 172 4XY -0.02737 0.03289 0.01452 0.04613 0.01558 173 4XZ -0.03514 -0.03611 -0.11679 -0.02199 -0.01783 174 4YZ 0.01413 0.00337 -0.02752 0.00976 -0.00064 175 23 O 1S -0.01098 0.00403 -0.00323 0.00409 0.00961 176 2S 0.21383 0.13382 -0.26026 -0.02722 0.20287 177 2PX -0.08261 0.13833 0.24180 -0.17376 0.12440 178 2PY -0.31239 0.04462 0.12121 0.28182 -0.23608 179 2PZ 0.23517 0.04168 0.32209 -0.12913 -0.05263 180 3S -0.27815 -0.21648 0.26806 0.14217 -0.58617 181 3PX 0.35614 -0.13231 -0.57763 0.22609 -0.11855 182 3PY 0.54092 0.01230 -0.34100 -0.45880 0.36177 183 3PZ -0.39112 0.02071 -0.40832 0.32222 0.16036 184 4XX 0.10154 0.05201 -0.01153 0.00707 0.13820 185 4YY -0.00621 -0.00955 -0.06231 0.02036 -0.06400 186 4ZZ 0.09327 0.06528 -0.15926 -0.07797 0.11533 187 4XY -0.02734 -0.03288 0.01454 -0.04611 -0.01554 188 4XZ 0.03514 -0.03601 0.11681 -0.02185 -0.01766 189 4YZ 0.01415 -0.00340 -0.02756 -0.00975 0.00068 111 112 113 114 115 V V V V V Eigenvalues -- 1.14032 1.14816 1.19960 1.20299 1.25154 1 1 C 1S -0.00033 -0.03050 0.00055 -0.01807 -0.02269 2 2S 0.48405 -0.55112 0.17664 -0.14962 -0.44884 3 2PX -0.09372 -0.03397 -0.12311 0.06487 0.09826 4 2PY -0.23617 0.11110 0.12530 -0.37927 -0.02501 5 2PZ 0.07306 0.00466 -0.05075 0.04384 0.00613 6 3S -0.31430 2.12356 -0.56538 1.71463 0.84868 7 3PX 0.57901 0.31651 0.05123 -0.53653 -0.73403 8 3PY 0.44954 -0.55756 -0.55167 1.79448 0.18742 9 3PZ -0.25096 -0.07765 0.14686 -0.07767 0.55758 10 4XX -0.05121 -0.02249 -0.10436 0.06399 -0.02821 11 4YY 0.04496 -0.03285 0.08528 -0.13695 -0.00662 12 4ZZ 0.04502 -0.00940 0.01654 0.02781 -0.03847 13 4XY 0.04805 0.02062 -0.06521 0.00148 0.01041 14 4XZ -0.07627 0.04124 0.01740 -0.07276 -0.04169 15 4YZ 0.02982 -0.00383 0.00130 -0.06610 -0.02960 16 2 H 1S -0.02345 -0.10279 0.10892 -0.54377 -0.11374 17 2S -0.16242 0.03426 0.26937 -0.85556 -0.30987 18 3 C 1S -0.00076 0.01033 -0.00784 0.01092 0.00997 19 2S -0.12024 0.38115 -0.00121 0.34148 0.07763 20 2PX 0.04021 -0.06513 -0.01257 0.12728 0.09264 21 2PY -0.04162 0.05407 -0.03333 -0.07518 -0.02317 22 2PZ -0.00589 0.00943 -0.02676 -0.15343 -0.07801 23 3S 0.77158 -1.15475 0.17805 0.03853 -0.64681 24 3PX -0.52527 -0.06361 -0.14291 -0.26615 -0.17521 25 3PY 0.21028 -0.16418 0.29307 -0.73989 -0.15655 26 3PZ 0.72210 0.39606 0.21903 0.98383 0.52262 27 4XX -0.04344 -0.01556 -0.00092 -0.03700 -0.03402 28 4YY -0.00522 0.04658 0.01646 0.01084 0.04270 29 4ZZ 0.02904 0.01732 -0.03719 0.06279 0.01600 30 4XY 0.02922 0.05017 0.01004 -0.01468 -0.14152 31 4XZ 0.05657 -0.00735 -0.07816 0.01005 -0.02792 32 4YZ -0.04886 0.05236 -0.00997 -0.03747 -0.00606 33 4 H 1S -0.36968 -0.07026 -0.13204 -0.06430 -0.01851 34 2S -0.32719 0.13710 -0.18891 -0.21404 -0.26577 35 5 C 1S 0.00068 0.01033 -0.00808 -0.01075 0.00993 36 2S 0.11755 0.38131 -0.00855 -0.34129 0.07656 37 2PX -0.04033 -0.06511 -0.01546 -0.12712 0.09270 38 2PY -0.04193 -0.05406 0.03162 -0.07601 0.02303 39 2PZ 0.00655 0.00941 -0.02333 0.15404 -0.07792 40 3S -0.76508 -1.15557 0.17618 -0.04268 -0.64547 41 3PX 0.52628 -0.06391 -0.13612 0.26958 -0.17631 42 3PY 0.21091 0.16385 -0.30863 -0.73273 0.15631 43 3PZ -0.72610 0.39672 0.19619 -0.98903 0.52340 44 4XX 0.04368 -0.01556 -0.00004 0.03708 -0.03396 45 4YY 0.00477 0.04658 0.01622 -0.01122 0.04273 46 4ZZ -0.02909 0.01732 -0.03860 -0.06202 0.01579 47 4XY 0.02957 -0.05019 -0.01032 -0.01457 0.14148 48 4XZ -0.05649 -0.00734 -0.07845 -0.00835 -0.02786 49 4YZ -0.04865 -0.05235 0.00907 -0.03768 0.00606 50 6 H 1S 0.37020 -0.07042 -0.13005 0.06733 -0.01894 51 2S 0.32789 0.13693 -0.18355 0.21861 -0.26635 52 7 C 1S 0.00037 -0.03051 0.00094 0.01806 -0.02267 53 2S -0.48193 -0.55090 0.17908 0.14607 -0.44887 54 2PX 0.09357 -0.03399 -0.12429 -0.06219 0.09826 55 2PY -0.23625 -0.11103 -0.13384 -0.37638 0.02454 56 2PZ -0.07276 0.00458 -0.05180 -0.04288 0.00610 57 3S 0.30639 2.12349 -0.60212 -1.70195 0.84782 58 3PX -0.57850 0.31618 0.06219 0.53575 -0.73335 59 3PY 0.44651 0.55777 0.59115 1.78188 -0.18456 60 3PZ 0.24921 -0.07718 0.14916 0.07473 0.55845 61 4XX 0.05166 -0.02253 -0.10568 -0.06164 -0.02828 62 4YY -0.04499 -0.03282 0.08819 0.13500 -0.00645 63 4ZZ -0.04524 -0.00938 0.01587 -0.02808 -0.03849 64 4XY 0.04820 -0.02062 0.06525 0.00004 -0.01036 65 4XZ 0.07610 0.04119 0.01912 0.07245 -0.04157 66 4YZ 0.02992 0.00383 -0.00269 -0.06605 0.02947 67 8 H 1S 0.02264 -0.10274 0.12081 0.54125 -0.11289 68 2S 0.16302 0.03426 0.28808 0.84965 -0.30867 69 9 C 1S 0.03032 0.02180 -0.02586 -0.01252 -0.04971 70 2S 0.35275 0.37132 -0.41474 -0.14432 -1.01104 71 2PX 0.15346 0.12457 0.09913 -0.16971 0.18904 72 2PY -0.00290 0.04700 0.01483 -0.05209 0.10146 73 2PZ 0.02908 -0.01065 -0.02762 0.02019 -0.03550 74 3S -1.22076 -1.52537 0.97100 1.45291 2.07994 75 3PX -0.84665 0.03174 -0.07061 0.71435 -0.42236 76 3PY -0.28639 -0.37085 0.30870 -1.11365 0.20634 77 3PZ -0.19256 -0.30428 -0.09067 0.40937 0.15256 78 4XX 0.08614 0.00645 0.00494 -0.07627 -0.05032 79 4YY 0.01132 0.03128 -0.03821 0.01776 -0.08256 80 4ZZ -0.04020 0.02236 -0.03308 0.04622 -0.02756 81 4XY -0.01948 0.07484 0.03692 -0.05634 -0.01045 82 4XZ -0.00156 0.01786 -0.08426 -0.00308 0.03990 83 4YZ 0.01223 -0.01877 -0.10081 0.04748 0.05648 84 10 C 1S -0.03030 0.02182 -0.02561 0.01315 -0.04971 85 2S -0.35255 0.37147 -0.41181 0.15464 -1.01108 86 2PX -0.15302 0.12467 0.10272 0.16735 0.18926 87 2PY -0.00307 -0.04695 -0.01598 -0.05161 -0.10149 88 2PZ -0.02807 -0.01075 -0.02805 -0.01950 -0.03568 89 3S 1.22103 -1.52595 0.94025 -1.47621 2.07836 90 3PX 0.84451 0.03119 -0.08571 -0.71249 -0.42316 91 3PY -0.28573 0.37053 -0.33329 -1.10631 -0.20817 92 3PZ 0.19105 -0.30374 -0.09985 -0.40791 0.15216 93 4XX -0.08631 0.00650 0.00652 0.07624 -0.05022 94 4YY -0.01137 0.03126 -0.03865 -0.01684 -0.08257 95 4ZZ 0.04047 0.02235 -0.03398 -0.04546 -0.02766 96 4XY -0.01955 -0.07483 -0.03812 -0.05547 0.01032 97 4XZ 0.00164 0.01783 -0.08419 0.00484 0.03991 98 4YZ 0.01181 0.01878 0.10182 0.04534 -0.05643 99 11 H 1S 0.00743 0.05973 -0.11648 0.17065 -0.16688 100 2S 0.29365 0.16053 -0.32505 0.09398 -0.35604 101 12 H 1S -0.29770 0.06894 -0.17739 0.11665 -0.17677 102 2S -0.48309 0.29201 -0.06657 0.24816 -0.14678 103 13 H 1S -0.00728 0.05975 -0.12033 -0.16792 -0.16714 104 2S -0.29495 0.16086 -0.32742 -0.08653 -0.35621 105 14 H 1S 0.29812 0.06888 -0.17967 -0.11248 -0.17687 106 2S 0.48464 0.29188 -0.07161 -0.24626 -0.14694 107 15 C 1S -0.00001 0.00529 -0.03741 0.00039 0.03727 108 2S -0.00024 0.07946 -0.59438 0.00611 0.59543 109 2PX 0.00039 0.04570 -0.08271 0.00085 -0.02455 110 2PY -0.08546 0.00006 0.00053 0.05385 0.00006 111 2PZ 0.00002 -0.04810 0.14559 -0.00157 -0.07817 112 3S 0.00078 -0.28060 1.68922 -0.01771 -1.71716 113 3PX -0.00043 -0.17361 -0.16446 0.00182 -0.00895 114 3PY 0.01205 -0.00021 -0.00330 -0.28547 0.00028 115 3PZ -0.00082 -0.44339 -0.52730 0.00579 0.40304 116 4XX -0.00035 -0.12878 0.07287 -0.00084 0.05278 117 4YY 0.00014 0.02222 -0.06311 0.00068 -0.03784 118 4ZZ 0.00011 0.09969 -0.04327 0.00046 0.04170 119 4XY -0.06630 -0.00002 -0.00017 -0.01337 0.00001 120 4XZ 0.00013 -0.03817 -0.13908 0.00157 -0.00369 121 4YZ -0.02383 -0.00006 -0.00004 -0.00213 -0.00010 122 16 C 1S 0.00518 0.01878 0.00865 -0.00232 0.01884 123 2S -0.36866 0.18875 0.42500 -0.15767 0.48257 124 2PX -0.17536 0.01028 0.16515 -0.06216 0.21592 125 2PY -0.20091 0.00339 0.02086 0.12764 -0.09723 126 2PZ 0.08648 0.00386 -0.07639 -0.13045 -0.01921 127 3S 1.25886 0.01662 -1.12120 -0.59383 -0.80894 128 3PX 0.78860 -0.43476 0.21938 0.25216 -0.69445 129 3PY 0.93609 -0.09736 -0.00825 -0.78153 0.39593 130 3PZ -1.11328 0.10271 -0.26158 0.28843 0.27142 131 4XX 0.04979 0.04600 0.02242 -0.01384 0.10472 132 4YY -0.00065 0.00147 0.08768 -0.00984 0.00855 133 4ZZ -0.06027 0.03070 -0.11448 -0.00965 -0.03674 134 4XY 0.00092 -0.06575 -0.11767 0.02362 0.03208 135 4XZ 0.03225 -0.00414 -0.05331 0.05227 0.01891 136 4YZ -0.05454 -0.11586 0.00912 0.02829 0.08212 137 17 C 1S -0.00518 0.01879 0.00869 0.00211 0.01882 138 2S 0.36965 0.18847 0.42892 0.14773 0.48255 139 2PX 0.17550 0.01014 0.16667 0.05836 0.21604 140 2PY -0.20095 -0.00328 -0.01821 0.12798 0.09731 141 2PZ -0.08602 0.00375 -0.07352 0.13204 -0.01924 142 3S -1.25822 0.01780 -1.10930 0.61924 -0.80739 143 3PX -0.78934 -0.43467 0.21305 -0.25628 -0.69520 144 3PY 0.93680 0.09619 -0.00797 -0.78107 -0.39773 145 3PZ 1.11340 0.10330 -0.26685 -0.28282 0.27183 146 4XX -0.05004 0.04598 0.02268 0.01328 0.10456 147 4YY 0.00074 0.00145 0.08787 0.00788 0.00859 148 4ZZ 0.06046 0.03075 -0.11418 0.01219 -0.03663 149 4XY 0.00054 0.06577 0.11817 0.02111 -0.03203 150 4XZ -0.03234 -0.00412 -0.05453 -0.05108 0.01890 151 4YZ -0.05435 0.11586 -0.00855 0.02861 -0.08208 152 18 H 1S 0.00030 0.20188 -0.14651 0.00153 0.08942 153 2S -0.00004 -0.00330 -0.04548 0.00036 0.07163 154 19 H 1S -0.34212 0.03349 -0.17981 0.04047 0.08913 155 2S -0.10178 0.12948 0.29742 -0.13963 0.52813 156 20 H 1S 0.34218 0.03363 -0.18038 -0.03669 0.08935 157 2S 0.10156 0.12988 0.30060 0.13265 0.52855 158 21 H 1S 0.00006 -0.07491 -0.30369 0.00325 0.18734 159 2S -0.00069 0.00361 -0.38847 0.00411 0.39026 160 22 O 1S 0.00896 0.01454 -0.01739 0.00174 -0.00467 161 2S 0.11397 0.20120 -0.30263 0.06333 0.07061 162 2PX -0.03288 -0.04115 -0.33731 0.15854 0.16399 163 2PY 0.19449 0.02546 0.04930 -0.05799 -0.05320 164 2PZ 0.02522 -0.47671 -0.02141 -0.02976 -0.05140 165 3S -0.70805 -0.59247 0.72221 0.02121 0.08638 166 3PX -0.18296 -0.05012 0.87777 -0.28332 -0.39508 167 3PY -0.34224 0.01256 -0.07741 0.17401 0.05131 168 3PZ 0.03675 0.90214 -0.09432 0.13763 0.15800 169 4XX 0.07151 0.10910 -0.13976 0.02941 -0.05556 170 4YY 0.02402 0.02546 -0.03863 0.02752 0.05019 171 4ZZ 0.02302 0.04203 -0.07912 -0.01786 0.02737 172 4XY -0.01218 0.05387 -0.00832 -0.02294 -0.00474 173 4XZ 0.04915 -0.00476 0.04056 -0.03576 -0.03431 174 4YZ -0.01638 0.09895 0.05356 0.03826 0.03915 175 23 O 1S -0.00889 0.01455 -0.01744 -0.00136 -0.00469 176 2S -0.11299 0.20145 -0.30391 -0.05670 0.07041 177 2PX 0.03322 -0.04128 -0.34072 -0.15111 0.16418 178 2PY 0.19435 -0.02553 -0.05048 -0.05715 0.05316 179 2PZ -0.02571 -0.47681 -0.02068 0.03033 -0.05138 180 3S 0.70531 -0.59304 0.72181 -0.03723 0.08731 181 3PX 0.18226 -0.04983 0.88412 0.26401 -0.39553 182 3PY -0.34223 -0.01238 0.08104 0.17273 -0.05096 183 3PZ -0.03538 0.90237 -0.09755 -0.13581 0.15804 184 4XX -0.07087 0.10914 -0.14038 -0.02625 -0.05575 185 4YY -0.02412 0.02553 -0.03922 -0.02674 0.05013 186 4ZZ -0.02271 0.04215 -0.07868 0.01960 0.02743 187 4XY -0.01234 -0.05389 0.00778 -0.02308 0.00477 188 4XZ -0.04929 -0.00484 0.04130 0.03492 -0.03439 189 4YZ -0.01636 -0.09892 -0.05273 0.03948 -0.03907 116 117 118 119 120 V V V V V Eigenvalues -- 1.28997 1.31426 1.32937 1.39988 1.41503 1 1 C 1S -0.00270 -0.00525 0.01336 0.00486 0.00688 2 2S -0.03587 0.26613 0.15263 0.06339 -0.12595 3 2PX -0.00676 -0.11141 -0.03447 -0.01706 0.01385 4 2PY -0.04653 -0.05493 -0.02070 0.03407 0.07718 5 2PZ -0.03047 0.07829 -0.00734 0.02809 0.19218 6 3S -0.03601 -0.98325 -0.49690 -0.11666 2.03406 7 3PX -0.15591 0.18403 -0.03354 0.40187 0.52341 8 3PY 0.85828 0.42688 -0.16337 -0.50184 -1.92267 9 3PZ 0.01762 -0.94163 0.21858 -0.51209 -0.42087 10 4XX -0.02100 0.00189 -0.06974 0.17003 0.03997 11 4YY -0.03071 -0.01247 0.03481 0.01989 0.10294 12 4ZZ 0.03150 -0.01547 0.02078 -0.18112 -0.09075 13 4XY 0.07038 -0.04577 0.09539 0.10112 0.21615 14 4XZ -0.01313 -0.04315 -0.06416 -0.11980 -0.06582 15 4YZ -0.02548 -0.02109 -0.02059 -0.05693 -0.04071 16 2 H 1S -0.23815 -0.03796 0.16165 0.15230 0.25633 17 2S -0.29014 0.01419 0.04439 0.21490 0.48488 18 3 C 1S 0.03108 -0.02932 0.00906 -0.00357 0.04953 19 2S 0.67177 -0.56346 0.32280 0.03745 0.90294 20 2PX -0.18851 0.05207 -0.03620 0.05431 0.12232 21 2PY -0.03651 -0.05300 -0.07037 -0.06914 0.02601 22 2PZ 0.04542 0.00425 -0.09299 0.00735 -0.07041 23 3S -1.59202 2.60422 -0.33365 0.51065 -5.14147 24 3PX 1.06369 -0.21369 -0.00249 -0.16878 -1.04413 25 3PY -0.11249 0.12663 0.20148 0.53528 2.77028 26 3PZ -1.10960 -0.28496 0.31158 0.09080 2.23197 27 4XX -0.05956 -0.00870 -0.14622 -0.06632 -0.11372 28 4YY 0.01014 -0.01275 0.05375 -0.02262 -0.01074 29 4ZZ 0.11214 -0.03892 0.07479 0.10884 0.15341 30 4XY 0.00803 -0.00972 0.00625 -0.10967 0.02324 31 4XZ -0.04924 0.01285 0.05170 0.19392 0.16038 32 4YZ 0.04918 -0.04463 -0.02241 -0.00905 0.02009 33 4 H 1S 0.44665 -0.19725 -0.05032 -0.14855 -0.38543 34 2S 0.73817 -0.31055 -0.06943 -0.15442 -0.72765 35 5 C 1S -0.03110 0.02931 0.00910 -0.00348 -0.04953 36 2S -0.67193 0.56274 0.32364 0.03901 -0.90301 37 2PX 0.18842 -0.05201 -0.03630 0.05445 -0.12233 38 2PY -0.03646 -0.05316 0.07029 0.06911 0.02592 39 2PZ -0.04532 -0.00404 -0.09303 0.00729 0.07050 40 3S 1.59306 -2.60337 -0.33745 0.50189 5.14180 41 3PX -1.06355 0.21376 -0.00220 -0.17006 1.04358 42 3PY -0.11333 0.12725 -0.20111 -0.53978 2.77099 43 3PZ 1.10906 0.28401 0.31227 0.09407 -2.23195 44 4XX 0.05964 0.00896 -0.14622 -0.06657 0.11371 45 4YY -0.01022 0.01263 0.05376 -0.02260 0.01066 46 4ZZ -0.11217 0.03877 0.07486 0.10913 -0.15330 47 4XY 0.00784 -0.00977 -0.00633 0.10959 0.02361 48 4XZ 0.04924 -0.01295 0.05166 0.19421 -0.16016 49 4YZ 0.04918 -0.04467 0.02236 0.00903 0.02014 50 6 H 1S -0.44671 0.19747 -0.05007 -0.14909 0.38548 51 2S -0.73798 0.31083 -0.06906 -0.15539 0.72784 52 7 C 1S 0.00272 0.00522 0.01339 0.00488 -0.00688 53 2S 0.03621 -0.26626 0.15254 0.06338 0.12587 54 2PX 0.00662 0.11137 -0.03430 -0.01704 -0.01380 55 2PY -0.04662 -0.05482 0.02060 -0.03424 0.07731 56 2PZ 0.03051 -0.07830 -0.00751 0.02837 -0.19211 57 3S 0.03540 0.98414 -0.49630 -0.11427 -2.03350 58 3PX 0.15681 -0.18389 -0.03399 0.40253 -0.52249 59 3PY 0.85889 0.42574 0.16399 0.50521 -1.92334 60 3PZ -0.01846 0.94114 0.22063 -0.51226 0.42008 61 4XX 0.02104 -0.00183 -0.06974 0.17011 -0.03986 62 4YY 0.03075 0.01239 0.03484 0.02006 -0.10291 63 4ZZ -0.03151 0.01551 0.02085 -0.18126 0.09062 64 4XY 0.07042 -0.04567 -0.09545 -0.10144 0.21594 65 4XZ 0.01322 0.04325 -0.06408 -0.11999 0.06570 66 4YZ -0.02546 -0.02116 0.02052 0.05697 -0.04073 67 8 H 1S 0.23831 0.03757 0.16178 0.15281 -0.25636 68 2S 0.29058 -0.01453 0.04452 0.21585 -0.48519 69 9 C 1S 0.00228 -0.01042 -0.02367 0.01801 0.01166 70 2S 0.15632 -0.22392 -0.47495 0.19945 0.13393 71 2PX 0.01306 -0.05948 0.04656 -0.11348 -0.05499 72 2PY 0.01823 0.01173 0.04042 -0.04610 -0.00472 73 2PZ 0.13744 -0.03609 -0.06035 -0.09404 -0.16675 74 3S 0.07675 0.78684 0.98366 -0.79913 -1.66560 75 3PX -0.33774 0.60607 -0.12010 0.40233 1.03512 76 3PY -0.33874 -0.55976 0.15412 -0.11276 0.09447 77 3PZ -0.32098 0.25747 0.20561 0.07663 0.34467 78 4XX 0.05241 -0.05331 0.02877 -0.14501 -0.08982 79 4YY 0.01900 -0.00322 -0.02688 0.03308 0.00994 80 4ZZ -0.04464 0.04372 -0.05747 0.12907 0.07452 81 4XY -0.03374 -0.02298 -0.08176 0.06327 0.02812 82 4XZ 0.02042 -0.01895 0.06606 0.05449 0.08539 83 4YZ 0.01568 -0.00539 0.02215 0.16980 0.04782 84 10 C 1S -0.00222 0.01047 -0.02367 0.01802 -0.01161 85 2S -0.15520 0.22500 -0.47475 0.19953 -0.13322 86 2PX -0.01322 0.05939 0.04665 -0.11354 0.05477 87 2PY 0.01838 0.01180 -0.04035 0.04615 -0.00471 88 2PZ -0.13736 0.03627 -0.06030 -0.09424 0.16671 89 3S -0.07941 -0.78904 0.98324 -0.80125 1.66380 90 3PX 0.33826 -0.60594 -0.12132 0.40341 -1.03461 91 3PY -0.33854 -0.55927 -0.15541 0.11227 0.09500 92 3PZ 0.32036 -0.25797 0.20523 0.07696 -0.34433 93 4XX -0.05238 0.05338 0.02888 -0.14509 0.08971 94 4YY -0.01892 0.00329 -0.02686 0.03317 -0.00982 95 4ZZ 0.04470 -0.04372 -0.05759 0.12904 -0.07448 96 4XY -0.03380 -0.02301 0.08168 -0.06340 0.02829 97 4XZ -0.02045 0.01881 0.06605 0.05467 -0.08537 98 4YZ 0.01575 -0.00525 -0.02215 -0.16989 0.04773 99 11 H 1S -0.02894 0.07118 -0.08827 0.10187 0.19945 100 2S -0.03009 -0.04815 -0.03604 0.18941 0.32929 101 12 H 1S -0.08358 0.14758 -0.10319 0.09524 0.10458 102 2S -0.22081 0.20885 -0.16643 -0.15205 0.24698 103 13 H 1S 0.02910 -0.07100 -0.08849 0.10208 -0.19914 104 2S 0.03033 0.04831 -0.03611 0.18974 -0.32883 105 14 H 1S 0.08377 -0.14730 -0.10338 0.09536 -0.10429 106 2S 0.22108 -0.20845 -0.16675 -0.15173 -0.24708 107 15 C 1S -0.00004 0.00002 -0.02264 -0.01888 -0.00002 108 2S -0.00055 0.00042 -0.45116 -0.20943 -0.00022 109 2PX -0.00005 -0.00004 0.11658 0.01180 0.00002 110 2PY 0.06367 0.20261 0.00019 0.00000 0.01391 111 2PZ 0.00001 -0.00002 0.00371 0.00150 0.00000 112 3S 0.00131 -0.00139 1.47830 0.84501 0.00082 113 3PX 0.00008 0.00001 -0.16285 0.00622 -0.00008 114 3PY 0.55725 1.21861 0.00096 -0.00017 0.18475 115 3PZ -0.00011 0.00033 -0.37019 -0.17775 -0.00029 116 4XX -0.00002 0.00017 -0.23588 0.00803 -0.00002 117 4YY 0.00002 -0.00010 0.17143 -0.04024 -0.00004 118 4ZZ -0.00003 -0.00001 0.03115 0.03372 0.00006 119 4XY 0.03170 0.13714 0.00012 -0.00006 0.02977 120 4XZ 0.00003 -0.00012 0.13734 -0.10837 -0.00012 121 4YZ -0.13827 -0.15927 -0.00005 -0.00009 -0.02528 122 16 C 1S 0.02563 0.00948 -0.00970 -0.00084 0.01112 123 2S 0.35174 -0.21887 -0.22795 -0.05565 0.43044 124 2PX -0.03985 -0.04203 -0.06784 -0.08553 0.15571 125 2PY -0.01676 -0.00716 0.03192 0.04347 -0.06696 126 2PZ 0.11163 -0.13207 -0.11023 0.07876 0.05170 127 3S -1.89479 0.81368 0.30378 0.12236 -1.17102 128 3PX 0.59006 -0.81759 -0.07518 0.22857 -0.18344 129 3PY -1.30851 -0.55845 -0.00499 -0.15229 -0.37573 130 3PZ -0.67557 1.35939 0.26719 -0.21919 -0.27979 131 4XX 0.12569 0.07865 -0.15449 0.20381 -0.06889 132 4YY -0.01034 -0.00528 0.00758 0.02279 -0.01298 133 4ZZ -0.09123 -0.00588 0.08746 -0.24578 0.08001 134 4XY 0.02493 0.01086 0.24770 0.05590 0.02251 135 4XZ -0.04615 -0.02114 0.11894 0.01127 -0.06146 136 4YZ 0.00470 0.00068 0.02409 0.07457 0.00734 137 17 C 1S -0.02564 -0.00947 -0.00971 -0.00081 -0.01112 138 2S -0.35200 0.21926 -0.22747 -0.05492 -0.43055 139 2PX 0.03970 0.04215 -0.06771 -0.08532 -0.15591 140 2PY -0.01686 -0.00700 -0.03190 -0.04330 -0.06705 141 2PZ -0.11163 0.13235 -0.10995 0.07894 -0.05161 142 3S 1.89500 -0.81415 0.30236 0.12043 1.17129 143 3PX -0.58926 0.81743 -0.07422 0.22840 0.18381 144 3PY -1.30820 -0.55880 0.00399 0.15280 -0.37545 145 3PZ 0.67504 -1.35976 0.26494 -0.22029 0.27935 146 4XX -0.12579 -0.07843 -0.15461 0.20368 0.06937 147 4YY 0.01036 0.00526 0.00762 0.02279 0.01302 148 4ZZ 0.09125 0.00575 0.08746 -0.24564 -0.08057 149 4XY 0.02495 0.01116 -0.24772 -0.05592 0.02223 150 4XZ 0.04614 0.02096 0.11897 0.01117 0.06154 151 4YZ 0.00480 0.00070 -0.02411 -0.07455 0.00703 152 18 H 1S -0.00009 0.00002 -0.00076 -0.07503 -0.00005 153 2S -0.00014 0.00009 -0.13073 -0.10646 -0.00008 154 19 H 1S -0.19088 0.11388 0.10668 -0.01361 -0.02708 155 2S -0.28822 0.20309 0.01928 -0.17480 -0.02190 156 20 H 1S 0.19075 -0.11394 0.10652 -0.01372 0.02707 157 2S 0.28774 -0.20306 0.01895 -0.17501 0.02155 158 21 H 1S -0.00017 0.00014 -0.15802 -0.12197 -0.00015 159 2S -0.00018 0.00035 -0.42795 -0.09784 -0.00014 160 22 O 1S 0.01588 0.00310 0.02312 0.00413 0.00570 161 2S 0.08219 0.05046 0.16098 0.03007 0.03196 162 2PX -0.29900 -0.40001 -0.13433 -0.09168 -0.05724 163 2PY -0.01168 -0.20438 0.03456 0.00214 -0.00028 164 2PZ -0.07399 0.22284 -0.06880 -0.01156 0.00960 165 3S -0.80740 0.25549 -0.83249 -0.12485 -0.28181 166 3PX 0.54495 1.41835 0.30995 0.27687 0.10569 167 3PY 0.26591 0.56903 0.09608 0.04472 0.07861 168 3PZ 0.05047 -0.70331 0.10751 0.09049 -0.02496 169 4XX 0.09919 0.02025 0.20362 -0.15964 -0.04840 170 4YY 0.03575 0.10550 -0.14803 0.01976 0.02452 171 4ZZ -0.03114 -0.08098 0.14067 0.16719 0.06229 172 4XY 0.07220 0.05376 0.10633 0.07785 0.06261 173 4XZ 0.09983 -0.01103 0.03851 -0.05979 0.01870 174 4YZ 0.03435 0.00589 -0.09227 0.11406 0.03464 175 23 O 1S -0.01589 -0.00313 0.02311 0.00415 -0.00569 176 2S -0.08240 -0.05061 0.16076 0.03015 -0.03190 177 2PX 0.29875 0.40014 -0.13368 -0.09176 0.05703 178 2PY -0.01177 -0.20411 -0.03495 -0.00221 -0.00028 179 2PZ 0.07414 -0.22280 -0.06913 -0.01151 -0.00972 180 3S 0.80770 -0.25435 -0.83264 -0.12566 0.28156 181 3PX -0.54432 -1.41882 0.30769 0.27694 -0.10507 182 3PY 0.26600 0.56877 -0.09497 -0.04474 0.07851 183 3PZ -0.05091 0.70342 0.10855 0.09035 0.02540 184 4XX -0.09918 -0.02056 0.20362 -0.15975 0.04799 185 4YY -0.03586 -0.10520 -0.14830 0.01980 -0.02451 186 4ZZ 0.03113 0.08079 0.14076 0.16737 -0.06183 187 4XY 0.07220 0.05386 -0.10622 -0.07795 0.06240 188 4XZ -0.09977 0.01092 0.03863 -0.05976 -0.01886 189 4YZ 0.03443 0.00572 0.09223 -0.11403 0.03435 121 122 123 124 125 V V V V V Eigenvalues -- 1.44138 1.46296 1.48671 1.53312 1.56402 1 1 C 1S -0.01083 -0.04231 -0.00029 -0.01460 0.02196 2 2S -0.09112 -0.48601 0.14097 -0.06213 0.41691 3 2PX 0.03345 0.06881 -0.13454 0.03965 -0.07293 4 2PY 0.08532 -0.04519 0.02374 -0.03546 -0.06148 5 2PZ 0.06355 0.06729 -0.02479 0.01697 -0.04963 6 3S 0.16619 1.73927 0.21999 0.14431 -1.51449 7 3PX 0.13949 0.09144 0.04119 -0.67321 -0.29098 8 3PY -0.35191 0.33679 -0.46039 0.54008 0.83675 9 3PZ -0.42391 -0.09674 0.35671 0.51669 0.25068 10 4XX 0.04853 -0.13965 -0.10984 -0.02543 -0.00796 11 4YY 0.08153 0.01957 0.02657 -0.00026 -0.01445 12 4ZZ -0.14016 0.07074 0.06688 0.01341 -0.00669 13 4XY 0.13867 0.18319 -0.12835 0.03932 -0.08331 14 4XZ -0.10015 -0.10607 0.06127 0.05445 -0.08758 15 4YZ -0.01120 0.16326 -0.02045 -0.03380 -0.07282 16 2 H 1S -0.02412 -0.24033 0.04449 -0.18983 -0.06550 17 2S 0.15824 -0.32302 0.17326 -0.22277 -0.12626 18 3 C 1S -0.00268 0.00161 0.00073 0.00375 -0.00232 19 2S -0.00566 -0.17464 0.16667 -0.13251 0.11580 20 2PX 0.07814 -0.07077 -0.03925 0.04428 -0.05904 21 2PY -0.04390 0.08791 -0.00477 0.07028 -0.02253 22 2PZ 0.03111 0.13654 -0.06159 0.19850 -0.01848 23 3S 0.38223 -0.40454 -0.87192 -0.51697 0.51890 24 3PX -0.17753 0.07270 -0.38809 0.20637 0.36478 25 3PY 0.41808 -0.51620 0.28293 -0.59076 -0.27705 26 3PZ 0.15093 -0.20494 0.86945 -0.27072 -0.39042 27 4XX -0.14190 -0.03434 0.01580 -0.09009 -0.08221 28 4YY 0.01127 0.00708 0.00376 -0.06485 -0.00019 29 4ZZ 0.14465 0.02621 -0.04307 0.18475 0.05841 30 4XY -0.04873 -0.24107 0.02051 0.40932 -0.02209 31 4XZ 0.18517 0.06307 -0.10541 0.04762 -0.03140 32 4YZ 0.05618 -0.00902 -0.02360 0.26779 -0.01023 33 4 H 1S -0.17141 0.07856 -0.16804 0.07811 0.04507 34 2S -0.16485 0.23301 -0.28786 0.28741 0.17443 35 5 C 1S -0.00272 0.00163 -0.00072 0.00376 0.00232 36 2S -0.00639 -0.17438 -0.16649 -0.13237 -0.11573 37 2PX 0.07799 -0.07058 0.03934 0.04429 0.05909 38 2PY 0.04391 -0.08797 -0.00471 -0.07029 -0.02246 39 2PZ 0.03118 0.13650 0.06151 0.19843 0.01848 40 3S 0.38656 -0.40588 0.87210 -0.51774 -0.51868 41 3PX -0.17638 0.07219 0.38808 0.20584 -0.36492 42 3PY -0.41549 0.51439 0.28289 0.59066 -0.27751 43 3PZ 0.14886 -0.20450 -0.86930 -0.26976 0.39042 44 4XX -0.14185 -0.03454 -0.01588 -0.08991 0.08215 45 4YY 0.01131 0.00715 -0.00376 -0.06491 0.00012 46 4ZZ 0.14454 0.02638 0.04314 0.18462 -0.05828 47 4XY 0.04867 0.24106 0.02007 -0.40938 -0.02203 48 4XZ 0.18506 0.06333 0.10538 0.04753 0.03155 49 4YZ -0.05615 0.00900 -0.02368 -0.26779 -0.01018 50 6 H 1S -0.17103 0.07837 0.16803 0.07798 -0.04514 51 2S -0.16408 0.23266 0.28773 0.28714 -0.17454 52 7 C 1S -0.01082 -0.04230 0.00031 -0.01461 -0.02193 53 2S -0.09089 -0.48599 -0.14054 -0.06222 -0.41649 54 2PX 0.03348 0.06895 0.13447 0.03961 0.07287 55 2PY -0.08527 0.04520 0.02376 0.03546 -0.06152 56 2PZ 0.06335 0.06747 0.02473 0.01702 0.04957 57 3S 0.16399 1.73962 -0.22141 0.14522 1.51334 58 3PX 0.13895 0.09188 -0.04151 -0.67305 0.29124 59 3PY 0.35032 -0.33631 -0.46050 -0.53985 0.83729 60 3PZ -0.42311 -0.09814 -0.35660 0.51666 -0.25039 61 4XX 0.04850 -0.13945 0.10994 -0.02556 0.00798 62 4YY 0.08143 0.01965 -0.02662 -0.00029 0.01451 63 4ZZ -0.14007 0.07054 -0.06692 0.01357 0.00663 64 4XY -0.13853 -0.18348 -0.12817 -0.03930 -0.08350 65 4XZ -0.10015 -0.10613 -0.06117 0.05455 0.08749 66 4YZ 0.01112 -0.16329 -0.02028 0.03375 -0.07279 67 8 H 1S -0.02428 -0.24026 -0.04441 -0.18982 0.06575 68 2S 0.15785 -0.32290 -0.17320 -0.22270 0.12660 69 9 C 1S 0.00353 0.03312 -0.01580 -0.01336 -0.03624 70 2S -0.11453 0.38825 -0.20451 -0.17971 -0.45631 71 2PX 0.07351 0.02907 -0.01036 -0.04528 -0.07833 72 2PY 0.04552 -0.03215 -0.00600 0.05141 -0.04421 73 2PZ -0.07009 0.03223 -0.05648 0.09621 -0.00776 74 3S -0.30266 -1.21711 0.52274 0.88513 2.30695 75 3PX 0.07125 0.05317 0.12643 -0.23128 0.02661 76 3PY -0.16061 -0.32865 0.15366 0.14680 -0.25820 77 3PZ 0.04702 -0.26547 0.23795 0.04783 0.35532 78 4XX -0.05400 0.20162 -0.01911 -0.00395 -0.06811 79 4YY 0.00682 0.03589 -0.01412 0.05402 0.00590 80 4ZZ 0.05484 -0.19903 0.00888 -0.05589 0.03922 81 4XY 0.08461 -0.17029 0.01879 -0.15772 -0.02877 82 4XZ 0.03518 -0.03492 -0.02772 0.13539 -0.05156 83 4YZ 0.06335 -0.19535 -0.03703 0.05829 0.03350 84 10 C 1S 0.00352 0.03315 0.01576 -0.01336 0.03624 85 2S -0.11463 0.38863 0.20400 -0.17965 0.45633 86 2PX 0.07361 0.02895 0.01035 -0.04528 0.07825 87 2PY -0.04550 0.03213 -0.00611 -0.05145 -0.04419 88 2PZ -0.06990 0.03217 0.05647 0.09617 0.00769 89 3S -0.30116 -1.21878 -0.52122 0.88466 -2.30688 90 3PX 0.06987 0.05417 -0.12664 -0.23080 -0.02663 91 3PY 0.16045 0.32905 0.15349 -0.14694 -0.25824 92 3PZ 0.04651 -0.26517 -0.23751 0.04815 -0.35537 93 4XX -0.05384 0.20152 0.01895 -0.00391 0.06819 94 4YY 0.00683 0.03583 0.01411 0.05405 -0.00590 95 4ZZ 0.05469 -0.19884 -0.00874 -0.05597 -0.03929 96 4XY -0.08464 0.17031 0.01865 0.15767 -0.02861 97 4XZ 0.03510 -0.03494 0.02782 0.13541 0.05158 98 4YZ -0.06331 0.19534 -0.03721 -0.05819 0.03355 99 11 H 1S 0.02569 0.12206 -0.02477 -0.05455 -0.07936 100 2S 0.06291 0.09172 0.00475 -0.14057 -0.19872 101 12 H 1S -0.02709 0.16912 0.10060 -0.00148 0.13341 102 2S 0.02058 0.16206 0.18077 -0.01093 0.27904 103 13 H 1S 0.02548 0.12230 0.02465 -0.05442 0.07931 104 2S 0.06247 0.09203 -0.00484 -0.14048 0.19882 105 14 H 1S -0.02722 0.16915 -0.10081 -0.00139 -0.13336 106 2S 0.02021 0.16223 -0.18092 -0.01081 -0.27916 107 15 C 1S -0.01053 -0.02738 0.00001 -0.02247 0.00002 108 2S -0.19071 -0.35433 0.00009 -0.27301 0.00021 109 2PX -0.00544 0.03575 0.00001 0.02012 -0.00005 110 2PY 0.00005 -0.00013 -0.11156 -0.00005 -0.10505 111 2PZ -0.03038 -0.03278 -0.00006 -0.03924 0.00004 112 3S 0.72452 1.57308 0.00003 1.26168 -0.00114 113 3PX 0.29741 0.24146 0.00013 0.27751 -0.00021 114 3PY 0.00031 -0.00048 -0.38334 -0.00016 -0.20265 115 3PZ 0.30840 0.08594 0.00006 0.16487 -0.00015 116 4XX 0.03049 -0.01188 0.00001 0.00902 0.00000 117 4YY 0.05468 0.04020 0.00003 0.01872 -0.00005 118 4ZZ -0.08913 -0.02027 -0.00004 -0.01481 0.00001 119 4XY 0.00005 -0.00017 -0.23497 -0.00001 0.06809 120 4XZ 0.06497 -0.01300 0.00003 -0.01880 -0.00004 121 4YZ 0.00001 -0.00017 -0.45724 0.00012 0.21606 122 16 C 1S 0.00940 0.01921 -0.00282 0.01315 0.01256 123 2S 0.16105 0.27569 -0.12835 0.33375 -0.03095 124 2PX 0.10352 0.06920 -0.01697 0.10647 -0.04724 125 2PY 0.01871 0.00383 0.04241 -0.03993 0.00230 126 2PZ 0.07025 0.06899 -0.05211 0.06967 0.04361 127 3S -0.41551 -0.81427 1.21077 -0.77927 0.89364 128 3PX -0.04843 0.02192 -0.33535 -0.07997 -1.05630 129 3PY 0.07507 0.27937 0.99053 0.31522 -0.25693 130 3PZ -0.12801 -0.24022 0.70356 -0.15195 0.30001 131 4XX -0.18098 0.01191 -0.06956 0.01375 -0.00219 132 4YY 0.04362 0.05875 0.01655 0.05107 -0.00544 133 4ZZ 0.12273 -0.08200 0.08192 -0.09643 0.08957 134 4XY -0.25757 -0.01930 0.04617 -0.00806 -0.00910 135 4XZ -0.09082 0.02215 0.01313 -0.01925 -0.01461 136 4YZ -0.20765 0.03242 0.03879 0.04751 -0.03623 137 17 C 1S 0.00940 0.01924 0.00280 0.01316 -0.01259 138 2S 0.16083 0.27608 0.12818 0.33376 0.03062 139 2PX 0.10337 0.06928 0.01698 0.10646 0.04721 140 2PY -0.01877 -0.00375 0.04251 0.03990 0.00223 141 2PZ 0.07026 0.06901 0.05204 0.06966 -0.04366 142 3S -0.41494 -0.81639 -1.21058 -0.77929 -0.89222 143 3PX -0.04816 0.02191 0.33514 -0.07996 1.05641 144 3PY -0.07554 -0.27771 0.99026 -0.31483 -0.25617 145 3PZ -0.12814 -0.24074 -0.70309 -0.15186 -0.29991 146 4XX -0.18092 0.01189 0.06937 0.01368 0.00218 147 4YY 0.04356 0.05872 -0.01660 0.05107 0.00543 148 4ZZ 0.12274 -0.08196 -0.08171 -0.09636 -0.08959 149 4XY 0.25761 0.01930 0.04607 0.00801 -0.00913 150 4XZ -0.09077 0.02210 -0.01314 -0.01927 0.01449 151 4YZ 0.20764 -0.03237 0.03878 -0.04747 -0.03628 152 18 H 1S -0.08124 -0.15995 0.00007 -0.15877 0.00012 153 2S -0.17401 -0.25739 -0.00003 -0.22701 0.00020 154 19 H 1S 0.06386 0.13135 0.18103 0.10267 -0.01992 155 2S -0.01678 0.03546 0.29862 0.14039 -0.07216 156 20 H 1S 0.06393 0.13119 -0.18098 0.10266 0.01964 157 2S -0.01684 0.03515 -0.29837 0.14023 0.07184 158 21 H 1S 0.02375 -0.11268 0.00004 -0.07466 0.00010 159 2S 0.02666 -0.10833 0.00004 -0.02890 0.00003 160 22 O 1S -0.00034 0.00208 -0.02348 0.00648 -0.05016 161 2S 0.02729 0.05444 -0.35241 0.12009 -0.92066 162 2PX 0.00317 -0.07249 0.02431 -0.02798 -0.09147 163 2PY -0.02793 -0.06618 0.11388 -0.04327 0.15003 164 2PZ 0.10097 0.06314 -0.09471 0.06288 0.11088 165 3S -0.09104 -0.14548 1.13662 -0.31237 2.50761 166 3PX 0.10276 0.45850 -0.01277 0.28618 0.39416 167 3PY 0.13837 0.28359 -0.45168 0.26369 -0.50072 168 3PZ -0.37433 -0.27354 0.29409 -0.23736 -0.52196 169 4XX 0.16961 -0.02407 -0.02130 -0.02788 -0.35079 170 4YY 0.02410 -0.00757 -0.17678 0.02930 -0.34547 171 4ZZ -0.18455 0.07024 -0.08320 0.08718 0.02107 172 4XY -0.06179 0.05502 0.10289 0.04252 -0.03631 173 4XZ 0.04290 -0.02499 0.15601 -0.04491 0.13223 174 4YZ -0.10328 0.01761 0.29777 0.03479 -0.18501 175 23 O 1S -0.00035 0.00211 0.02350 0.00649 0.05014 176 2S 0.02711 0.05486 0.35260 0.12004 0.92044 177 2PX 0.00329 -0.07265 -0.02432 -0.02808 0.09155 178 2PY 0.02784 0.06633 0.11390 0.04326 0.14984 179 2PZ 0.10090 0.06334 0.09468 0.06292 -0.11100 180 3S -0.09058 -0.14693 -1.13740 -0.31241 -2.50704 181 3PX 0.10230 0.45908 0.01267 0.28661 -0.39471 182 3PY -0.13800 -0.28432 -0.45192 -0.26382 -0.50001 183 3PZ -0.37413 -0.27416 -0.29413 -0.23748 0.52249 184 4XX 0.16964 -0.02415 0.02145 -0.02797 0.35072 185 4YY 0.02394 -0.00731 0.17681 0.02936 0.34543 186 4ZZ -0.18457 0.07040 0.08318 0.08719 -0.02116 187 4XY 0.06184 -0.05501 0.10295 -0.04261 -0.03624 188 4XZ 0.04290 -0.02513 -0.15600 -0.04484 -0.13224 189 4YZ 0.10329 -0.01740 0.29786 -0.03496 -0.18502 126 127 128 129 130 V V V V V Eigenvalues -- 1.58411 1.62897 1.64409 1.67972 1.73247 1 1 C 1S -0.05599 0.00151 0.03656 0.02161 -0.01408 2 2S -0.71905 -0.05921 0.54481 0.14644 -0.12289 3 2PX 0.06367 -0.06382 -0.03485 -0.07053 0.00252 4 2PY -0.01490 0.02042 0.01500 0.02108 0.09605 5 2PZ 0.08755 0.10280 -0.06342 0.00043 -0.03744 6 3S 2.36876 1.38359 -3.02856 -0.58701 0.45594 7 3PX -0.06862 0.14282 0.02364 -0.08761 0.07071 8 3PY 0.03153 -1.03965 0.96371 -0.45628 -0.74512 9 3PZ -0.79608 0.09248 0.02282 0.20422 -0.02546 10 4XX 0.09340 -0.13616 0.09541 0.02997 0.01164 11 4YY -0.07412 0.01162 0.06451 -0.09214 0.01318 12 4ZZ -0.07260 0.14078 -0.16994 0.09680 -0.03436 13 4XY -0.16173 -0.11947 0.11189 -0.02554 0.08330 14 4XZ 0.06439 0.16380 -0.22862 0.04369 0.05372 15 4YZ -0.11111 -0.04834 -0.01788 0.06225 -0.16058 16 2 H 1S -0.29099 0.08855 0.05418 0.24715 0.06042 17 2S -0.27488 0.25815 -0.03582 0.26000 0.32750 18 3 C 1S -0.00059 0.02159 -0.02048 0.00959 -0.00545 19 2S 0.04592 0.48671 -0.38929 0.08370 -0.06774 20 2PX -0.03392 0.00537 0.01781 -0.04107 -0.06336 21 2PY -0.00411 -0.02632 0.00991 -0.02518 -0.09800 22 2PZ -0.00606 -0.11273 0.08264 -0.04953 0.11195 23 3S -0.09961 -2.72182 2.47016 -0.22022 0.02278 24 3PX 0.00463 -0.85691 0.57639 0.06378 -0.08510 25 3PY 0.06312 1.27679 -0.53984 0.09936 0.34397 26 3PZ 0.21803 1.93283 -1.67359 0.14675 0.17943 27 4XX 0.01882 0.01231 -0.10243 0.12555 0.09061 28 4YY 0.03278 0.00943 -0.01713 0.06426 -0.12722 29 4ZZ -0.05572 -0.05230 0.12336 -0.19006 0.04834 30 4XY -0.03346 0.07340 -0.08504 -0.01832 -0.08638 31 4XZ -0.10119 -0.14820 0.17418 -0.11087 -0.20236 32 4YZ 0.02180 -0.03332 0.02880 -0.09156 -0.02988 33 4 H 1S -0.06993 -0.32716 0.15578 0.06297 -0.20944 34 2S -0.06510 -0.66245 0.41809 -0.04265 -0.09389 35 5 C 1S -0.00060 -0.02159 0.02049 0.00958 -0.00548 36 2S 0.04570 -0.48670 0.38955 0.08328 -0.06784 37 2PX -0.03392 -0.00532 -0.01786 -0.04102 -0.06344 38 2PY 0.00407 -0.02635 0.01001 0.02516 0.09806 39 2PZ -0.00601 0.11268 -0.08276 -0.04941 0.11186 40 3S -0.09899 2.72228 -2.47058 -0.21861 0.02551 41 3PX 0.00495 0.85675 -0.57650 0.06398 -0.08442 42 3PY -0.06251 1.27733 -0.54068 -0.09853 -0.34416 43 3PZ 0.21734 -1.93300 1.67413 0.14594 0.17731 44 4XX 0.01886 -0.01239 0.10250 0.12553 0.09066 45 4YY 0.03279 -0.00943 0.01719 0.06423 -0.12716 46 4ZZ -0.05574 0.05235 -0.12351 -0.18999 0.04826 47 4XY 0.03349 0.07327 -0.08481 0.01844 0.08635 48 4XZ -0.10111 0.14827 -0.17426 -0.11075 -0.20238 49 4YZ -0.02183 -0.03322 0.02890 0.09159 0.02981 50 6 H 1S -0.06974 0.32728 -0.15586 0.06309 -0.20926 51 2S -0.06478 0.66252 -0.41837 -0.04241 -0.09343 52 7 C 1S -0.05599 -0.00148 -0.03655 0.02161 -0.01403 53 2S -0.71919 0.05974 -0.54484 0.14649 -0.12189 54 2PX 0.06376 0.06382 0.03475 -0.07056 0.00267 55 2PY 0.01487 0.02052 0.01490 -0.02115 -0.09571 56 2PZ 0.08744 -0.10289 0.06340 0.00043 -0.03777 57 3S 2.36904 -1.38525 3.02885 -0.58821 0.45443 58 3PX -0.06852 -0.14262 -0.02352 -0.08774 0.07168 59 3PY -0.03120 -1.04042 0.96490 0.45589 0.74365 60 3PZ -0.79594 -0.09245 -0.02266 0.20469 -0.02694 61 4XX 0.09346 0.13613 -0.09540 0.02996 0.01176 62 4YY -0.07413 -0.01163 -0.06453 -0.09212 0.01315 63 4ZZ -0.07262 -0.14075 0.16993 0.09673 -0.03436 64 4XY 0.16168 -0.11949 0.11194 0.02546 -0.08314 65 4XZ 0.06436 -0.16384 0.22862 0.04350 0.05373 66 4YZ 0.11104 -0.04834 -0.01786 -0.06228 0.16044 67 8 H 1S -0.29095 -0.08851 -0.05392 0.24720 0.06019 68 2S -0.27488 -0.25828 0.03628 0.26004 0.32711 69 9 C 1S 0.02929 -0.01383 -0.03124 -0.01083 0.01251 70 2S 0.34019 -0.17153 -0.39341 -0.13447 0.14252 71 2PX 0.06269 -0.00326 -0.01366 -0.00128 -0.05924 72 2PY -0.00892 0.01629 -0.02867 -0.06718 0.04605 73 2PZ -0.01447 -0.08037 0.02477 0.02397 0.07936 74 3S -1.52383 -0.04065 2.13301 0.56093 -0.48998 75 3PX 0.34043 0.52564 -0.51540 -0.03108 0.18307 76 3PY -0.44521 0.04191 -0.31567 0.34583 -0.00153 77 3PZ -0.20551 0.32668 0.07596 0.02795 -0.27878 78 4XX -0.11343 -0.01159 -0.02939 -0.00063 -0.07464 79 4YY 0.00910 -0.01782 0.01849 -0.03730 0.19560 80 4ZZ 0.14083 0.01799 0.00717 0.02361 -0.11019 81 4XY 0.23735 0.01245 -0.01325 -0.14291 -0.13337 82 4XZ -0.04409 0.03693 -0.03746 0.11647 0.20840 83 4YZ 0.02307 -0.05952 0.10132 0.19859 0.05987 84 10 C 1S 0.02935 0.01381 0.03125 -0.01088 0.01278 85 2S 0.34088 0.17128 0.39350 -0.13517 0.14599 86 2PX 0.06273 0.00323 0.01368 -0.00119 -0.05969 87 2PY 0.00890 0.01616 -0.02853 0.06721 -0.04617 88 2PZ -0.01439 0.08038 -0.02484 0.02397 0.07943 89 3S -1.52633 0.04159 -2.13344 0.56350 -0.50108 90 3PX 0.33996 -0.52588 0.51558 -0.03159 0.18470 91 3PY 0.44470 0.04200 -0.31584 -0.34535 -0.00060 92 3PZ -0.20603 -0.32625 -0.07627 0.02786 -0.27861 93 4XX -0.11333 0.01158 0.02936 -0.00056 -0.07467 94 4YY 0.00909 0.01788 -0.01861 -0.03717 0.19559 95 4ZZ 0.14080 -0.01806 -0.00702 0.02338 -0.11000 96 4XY -0.23739 0.01242 -0.01319 0.14295 0.13307 97 4XZ -0.04407 -0.03696 0.03748 0.11654 0.20816 98 4YZ -0.02310 -0.05945 0.10119 -0.19867 -0.05967 99 11 H 1S 0.14518 0.03881 -0.18395 -0.00295 0.05761 100 2S 0.06349 0.12573 -0.15293 -0.12004 -0.08491 101 12 H 1S 0.06037 0.18501 0.02846 -0.06310 0.06116 102 2S 0.16039 0.21091 0.02974 -0.07907 0.02395 103 13 H 1S 0.14530 -0.03887 0.18398 -0.00319 0.05866 104 2S 0.06354 -0.12567 0.15291 -0.12021 -0.08400 105 14 H 1S 0.06009 -0.18510 -0.02843 -0.06300 0.06032 106 2S 0.16005 -0.21099 -0.02980 -0.07904 0.02378 107 15 C 1S -0.04643 0.00002 0.00000 -0.03927 0.02827 108 2S -0.53516 0.00029 -0.00006 -0.51792 0.45791 109 2PX 0.09184 -0.00002 0.00004 0.11904 -0.03053 110 2PY -0.00007 -0.04587 -0.14152 -0.00004 0.00008 111 2PZ -0.04863 0.00003 -0.00004 -0.08677 0.00217 112 3S 2.74951 -0.00108 0.00089 2.87730 -1.93070 113 3PX 0.45528 -0.00021 0.00029 0.75728 -0.55776 114 3PY -0.00013 -0.22075 -0.48673 0.00005 0.00007 115 3PZ 0.07338 -0.00001 0.00003 0.25154 0.35480 116 4XX -0.01612 0.00001 0.00002 -0.07950 -0.06669 117 4YY 0.11199 -0.00006 0.00004 0.20611 -0.07568 118 4ZZ -0.05335 0.00005 -0.00004 -0.10382 0.13775 119 4XY 0.00001 -0.02182 -0.16973 0.00001 -0.00008 120 4XZ 0.07379 -0.00003 -0.00003 -0.02863 0.16593 121 4YZ 0.00020 0.10845 -0.09388 0.00005 -0.00006 122 16 C 1S 0.04065 0.00844 0.02733 0.00899 0.01828 123 2S 0.52695 0.22185 0.21618 -0.04888 0.22385 124 2PX 0.01806 0.09469 0.05085 -0.00763 0.06121 125 2PY -0.07979 -0.01183 -0.09693 -0.05749 0.08130 126 2PZ 0.01392 0.10759 -0.02681 -0.00433 0.04741 127 3S -2.00397 -0.73753 -0.54060 -0.26814 -0.77106 128 3PX 0.05160 -0.04285 -0.48797 -0.08007 0.16939 129 3PY 0.95984 -0.15168 0.97699 0.43082 0.08434 130 3PZ -0.23808 -0.08389 0.66892 0.34586 -0.28589 131 4XX -0.07793 0.23527 0.16365 0.13947 0.05905 132 4YY 0.00150 0.01018 -0.00342 -0.02882 -0.03141 133 4ZZ 0.10221 -0.25189 -0.09961 -0.07166 0.01773 134 4XY 0.10238 -0.03033 -0.07161 -0.24321 -0.13862 135 4XZ 0.07983 0.00444 0.10582 0.15813 0.14885 136 4YZ 0.10896 0.08453 0.11820 -0.13204 -0.05644 137 17 C 1S 0.04067 -0.00847 -0.02735 0.00901 0.01838 138 2S 0.52699 -0.22225 -0.21660 -0.04866 0.22519 139 2PX 0.01801 -0.09472 -0.05093 -0.00766 0.06156 140 2PY 0.07985 -0.01181 -0.09682 0.05760 -0.08120 141 2PZ 0.01385 -0.10762 0.02682 -0.00434 0.04728 142 3S -2.00442 0.73856 0.54104 -0.26961 -0.77600 143 3PX 0.05221 0.04271 0.48786 -0.07937 0.16691 144 3PY -0.96034 -0.15141 0.97665 -0.43095 -0.08278 145 3PZ -0.23806 0.08417 -0.66853 0.34565 -0.28434 146 4XX -0.07794 -0.23524 -0.16369 0.13951 0.05909 147 4YY 0.00153 -0.01020 0.00339 -0.02890 -0.03147 148 4ZZ 0.10218 0.25185 0.09968 -0.07161 0.01779 149 4XY -0.10240 -0.03040 -0.07158 0.24319 0.13854 150 4XZ 0.07984 -0.00444 -0.10578 0.15826 0.14879 151 4YZ -0.10895 0.08465 0.11837 0.13198 0.05614 152 18 H 1S -0.25241 0.00006 -0.00007 -0.26950 0.06836 153 2S -0.34880 0.00016 -0.00011 -0.46005 0.09345 154 19 H 1S 0.27288 0.11783 0.34754 0.22626 0.09158 155 2S 0.37664 -0.01262 0.64738 0.30338 0.03739 156 20 H 1S 0.27291 -0.11788 -0.34737 0.22637 0.09212 157 2S 0.37684 0.01255 -0.64725 0.30354 0.03828 158 21 H 1S -0.23811 0.00008 -0.00003 -0.08384 0.08214 159 2S -0.20606 0.00007 -0.00001 -0.06577 0.19706 160 22 O 1S 0.00411 -0.00373 -0.00926 0.04056 -0.04796 161 2S 0.02531 -0.00724 -0.04913 0.59333 -0.58763 162 2PX -0.15429 -0.00054 0.04814 -0.00244 0.00421 163 2PY -0.13996 -0.03815 -0.00209 -0.14678 0.00919 164 2PZ 0.16768 -0.06129 -0.08890 0.04745 0.02367 165 3S -0.07973 0.03045 0.34785 -1.93918 2.11462 166 3PX 0.89336 -0.17085 -0.36398 0.33548 0.07031 167 3PY 0.64916 -0.01091 -0.26554 0.87762 -0.54065 168 3PZ -0.67219 0.07638 0.31512 -0.34386 -0.17261 169 4XX 0.02992 0.25994 0.26352 0.16592 -0.14358 170 4YY -0.05171 -0.08080 -0.18155 0.18388 -0.29607 171 4ZZ 0.04482 -0.18978 -0.14453 0.09034 0.02481 172 4XY 0.03617 -0.10585 -0.01054 0.15152 0.00907 173 4XZ 0.02912 0.04054 -0.00410 -0.08151 0.22978 174 4YZ -0.07758 -0.23869 -0.04657 0.04702 -0.02476 175 23 O 1S 0.00415 0.00373 0.00930 0.04059 -0.04799 176 2S 0.02577 0.00712 0.04957 0.59387 -0.58817 177 2PX -0.15429 0.00060 -0.04820 -0.00235 0.00422 178 2PY 0.13997 -0.03823 -0.00201 0.14682 -0.00913 179 2PZ 0.16759 0.06124 0.08893 0.04742 0.02369 180 3S -0.08130 -0.03015 -0.34953 -1.94091 2.11646 181 3PX 0.89338 0.17033 0.36418 0.33510 0.07038 182 3PY -0.64939 -0.01052 -0.26620 -0.87781 0.54063 183 3PZ -0.67189 -0.07604 -0.31527 -0.34360 -0.17284 184 4XX 0.03011 -0.25996 -0.26332 0.16618 -0.14367 185 4YY -0.05154 0.08075 0.18169 0.18394 -0.29629 186 4ZZ 0.04481 0.18978 0.14452 0.09034 0.02481 187 4XY -0.03625 -0.10585 -0.01061 -0.15157 -0.00920 188 4XZ 0.02913 -0.04049 0.00405 -0.08162 0.22981 189 4YZ 0.07732 -0.23871 -0.04651 -0.04713 0.02493 131 132 133 134 135 V V V V V Eigenvalues -- 1.74683 1.75978 1.79222 1.85799 1.87084 1 1 C 1S -0.02756 -0.00159 -0.00857 -0.00399 0.00634 2 2S -0.50673 -0.31124 -0.28808 0.12738 0.07783 3 2PX -0.02884 -0.12856 0.01926 -0.03713 0.05602 4 2PY 0.13561 0.10975 0.10711 -0.05728 -0.05503 5 2PZ 0.13721 0.19051 0.03792 -0.05342 0.03723 6 3S 0.90648 0.57781 0.84830 0.51144 -0.12462 7 3PX -0.59680 0.21132 0.13597 0.30372 -0.29131 8 3PY -0.60139 -0.50056 -1.03583 -0.60016 -0.09682 9 3PZ 0.75380 -0.27292 0.06225 0.55129 0.11887 10 4XX -0.08691 -0.01730 0.03360 0.31122 0.15368 11 4YY -0.02220 0.01356 0.03349 -0.12835 -0.11030 12 4ZZ 0.06481 0.02212 -0.02835 -0.18724 0.02766 13 4XY 0.10233 -0.19868 -0.01995 -0.11420 0.17312 14 4XZ -0.03315 -0.10301 0.05339 0.12186 0.16757 15 4YZ -0.04972 0.17121 -0.10773 -0.39381 0.14885 16 2 H 1S 0.07132 0.01554 0.13119 0.16108 0.12818 17 2S 0.11373 0.14272 0.29865 0.17096 0.05945 18 3 C 1S 0.01711 -0.00411 0.00509 0.01770 0.01320 19 2S 0.11565 -0.13922 0.03877 0.01755 0.13334 20 2PX 0.01701 0.00707 -0.06266 -0.04294 0.03979 21 2PY 0.02530 0.09387 -0.10508 0.10322 -0.00094 22 2PZ 0.05619 0.04235 0.09028 0.05765 -0.08588 23 3S -1.47911 0.04831 -0.30204 -1.31331 -0.40965 24 3PX -0.20208 -0.11760 -0.17606 -0.30589 0.03005 25 3PY -0.12674 -0.01320 0.40565 0.53364 -0.15349 26 3PZ 0.93703 0.13483 0.47411 0.65209 0.07465 27 4XX -0.06288 -0.10225 0.04185 0.07358 0.26274 28 4YY -0.01028 0.14246 -0.04186 -0.13181 -0.03416 29 4ZZ 0.05544 -0.03619 0.03451 0.02407 -0.16872 30 4XY -0.04581 -0.02462 -0.16084 0.02952 0.04704 31 4XZ 0.01755 -0.00716 -0.18047 -0.11422 0.19648 32 4YZ 0.00330 0.15734 0.05017 0.03154 -0.03483 33 4 H 1S -0.04250 -0.12984 -0.27883 -0.15668 0.20276 34 2S -0.15344 -0.03040 -0.18379 -0.22005 0.02953 35 5 C 1S -0.01710 -0.00409 0.00506 -0.01770 0.01321 36 2S -0.11565 -0.13925 0.03848 -0.01735 0.13338 37 2PX -0.01679 0.00710 -0.06267 0.04294 0.03977 38 2PY 0.02494 -0.09384 0.10509 0.10322 0.00084 39 2PZ -0.05646 0.04245 0.09031 -0.05780 -0.08589 40 3S 1.47933 0.04783 -0.29958 1.31334 -0.41039 41 3PX 0.20212 -0.11728 -0.17552 0.30594 0.02986 42 3PY -0.12582 0.01409 -0.40541 0.53396 0.15359 43 3PZ -0.93729 0.13495 0.47245 -0.65218 0.07502 44 4XX 0.06248 -0.10236 0.04178 -0.07335 0.26275 45 4YY 0.01083 0.14255 -0.04177 0.13172 -0.03423 46 4ZZ -0.05566 -0.03616 0.03451 -0.02418 -0.16863 47 4XY -0.04609 0.02465 0.16090 0.02944 -0.04702 48 4XZ -0.01708 -0.00702 -0.18031 0.11441 0.19648 49 4YZ 0.00310 -0.15730 -0.05022 0.03166 0.03478 50 6 H 1S 0.04291 -0.12966 -0.27867 0.15689 0.20268 51 2S 0.15353 -0.03018 -0.18340 0.22014 0.02953 52 7 C 1S 0.02761 -0.00162 -0.00854 0.00401 0.00632 53 2S 0.50690 -0.31185 -0.28763 -0.12692 0.07765 54 2PX 0.02853 -0.12851 0.01930 0.03719 0.05605 55 2PY 0.13570 -0.10995 -0.10702 -0.05719 0.05500 56 2PZ -0.13692 0.19065 0.03780 0.05337 0.03718 57 3S -0.90779 0.57782 0.84671 -0.51268 -0.12354 58 3PX 0.59708 0.21006 0.13610 -0.30385 -0.29122 59 3PY -0.60218 0.50069 1.03491 -0.60076 0.09707 60 3PZ -0.75410 -0.27189 0.06160 -0.55117 0.11925 61 4XX 0.08679 -0.01756 0.03356 -0.31114 0.15385 62 4YY 0.02220 0.01360 0.03352 0.12847 -0.11019 63 4ZZ -0.06467 0.02226 -0.02833 0.18705 0.02742 64 4XY 0.10278 0.19842 0.01980 -0.11437 -0.17304 65 4XZ 0.03282 -0.10310 0.05329 -0.12158 0.16769 66 4YZ -0.05038 -0.17136 0.10758 -0.39392 -0.14873 67 8 H 1S -0.07132 0.01564 0.13112 -0.16111 0.12804 68 2S -0.11412 0.14266 0.29848 -0.17108 0.05949 69 9 C 1S -0.11689 0.00457 0.00945 -0.01411 -0.01520 70 2S -1.49999 0.23721 0.15231 0.09632 -0.08498 71 2PX 0.18797 0.05678 -0.02564 0.01530 0.03135 72 2PY -0.04750 -0.24755 -0.02930 -0.01914 -0.01978 73 2PZ -0.03924 -0.05324 0.02549 0.13112 0.00292 74 3S 4.81245 -0.54967 -0.55152 -0.18629 0.43909 75 3PX -0.56824 0.09814 0.19359 -0.70996 0.01554 76 3PY -0.93625 0.26790 0.12906 0.18656 0.18083 77 3PZ 0.05101 -0.07283 -0.26680 -1.21677 0.09548 78 4XX 0.06498 0.10218 -0.01107 -0.15451 0.13293 79 4YY 0.02910 -0.29920 0.10347 0.04348 -0.12661 80 4ZZ -0.14932 0.17295 -0.09476 0.09064 0.02243 81 4XY -0.12609 -0.23915 -0.20349 0.07314 0.09514 82 4XZ 0.12806 -0.01813 0.20946 0.25912 0.14032 83 4YZ 0.01841 0.27397 0.09721 0.24758 0.00535 84 10 C 1S 0.11685 0.00441 0.00953 0.01409 -0.01518 85 2S 1.49972 0.23511 0.15331 -0.09660 -0.08470 86 2PX -0.18772 0.05698 -0.02582 -0.01531 0.03136 87 2PY -0.04707 0.24766 0.02926 -0.01919 0.01973 88 2PZ 0.03896 -0.05327 0.02550 -0.13114 0.00300 89 3S -4.81133 -0.54250 -0.55441 0.18720 0.43808 90 3PX 0.56782 0.09755 0.19435 0.70982 0.01526 91 3PY -0.93671 -0.26660 -0.12944 0.18628 -0.18108 92 3PZ -0.05069 -0.07225 -0.26640 1.21697 0.09474 93 4XX -0.06473 0.10238 -0.01098 0.15446 0.13294 94 4YY -0.03008 -0.29899 0.10353 -0.04366 -0.12664 95 4ZZ 0.14998 0.17248 -0.09487 -0.09039 0.02245 96 4XY -0.12605 0.23947 0.20342 0.07300 -0.09533 97 4XZ -0.12860 -0.01791 0.20936 -0.25933 0.14033 98 4YZ 0.01812 -0.27409 -0.09706 0.24787 -0.00539 99 11 H 1S -0.40407 0.03267 0.01241 -0.32238 -0.07144 100 2S -0.36238 0.01730 -0.01086 -0.39736 -0.00897 101 12 H 1S 0.40023 0.02220 0.03409 -0.16978 -0.21866 102 2S 0.15289 0.02405 0.01202 -0.34450 -0.01563 103 13 H 1S 0.40390 0.03224 0.01277 0.32224 -0.07156 104 2S 0.36253 0.01696 -0.01042 0.39736 -0.00911 105 14 H 1S -0.40040 0.02283 0.03391 0.16969 -0.21879 106 2S -0.15298 0.02445 0.01215 0.34452 -0.01589 107 15 C 1S -0.00002 0.01560 -0.03395 0.00000 -0.01127 108 2S -0.00031 0.25336 -0.49579 -0.00003 -0.05477 109 2PX 0.00004 -0.02391 -0.06419 0.00002 -0.05201 110 2PY 0.04439 0.00002 0.00004 0.01422 0.00005 111 2PZ 0.00001 0.03618 0.02641 -0.00001 -0.00656 112 3S 0.00129 -1.19670 1.45804 0.00025 0.11937 113 3PX 0.00038 -0.39402 0.40127 0.00003 -0.05748 114 3PY 0.05368 0.00004 0.00008 0.01815 -0.00013 115 3PZ -0.00022 -0.03215 -0.66818 0.00000 -0.36457 116 4XX 0.00001 0.01832 0.27126 -0.00004 0.31752 117 4YY 0.00006 -0.10122 -0.13615 0.00003 -0.36033 118 4ZZ -0.00009 0.06941 -0.12675 0.00002 0.06375 119 4XY -0.02583 0.00004 0.00007 -0.00471 -0.00012 120 4XZ -0.00013 0.03448 -0.14749 0.00003 0.01385 121 4YZ -0.01354 0.00001 0.00001 -0.03400 0.00009 122 16 C 1S -0.03855 0.00800 0.00716 0.00382 0.01154 123 2S -0.55621 0.11300 0.08799 -0.02302 0.31132 124 2PX -0.15492 0.00032 -0.10893 -0.03032 -0.05044 125 2PY 0.04912 0.05794 0.01448 0.00059 -0.03035 126 2PZ 0.05746 0.03555 -0.01148 0.02131 0.14167 127 3S 1.88177 -0.22019 0.24279 -0.10257 -0.43642 128 3PX 1.14369 0.09446 -0.03493 0.33227 0.02877 129 3PY 0.39710 -0.13720 -0.36985 0.07284 0.07429 130 3PZ -0.78086 -0.28031 -0.07499 -0.45484 -0.11347 131 4XX -0.01408 -0.04511 -0.14419 -0.00166 -0.14891 132 4YY 0.00742 0.00744 0.06352 0.00628 0.10882 133 4ZZ -0.01677 0.04892 0.06602 0.00307 -0.00816 134 4XY -0.03404 0.02093 0.21706 -0.02316 0.11773 135 4XZ 0.01690 -0.00114 -0.15236 0.01288 0.13634 136 4YZ -0.13585 0.00442 -0.00251 -0.03482 -0.18404 137 17 C 1S 0.03852 0.00794 0.00717 -0.00382 0.01155 138 2S 0.55575 0.11213 0.08805 0.02298 0.31125 139 2PX 0.15477 0.00009 -0.10886 0.03033 -0.05040 140 2PY 0.04911 -0.05796 -0.01442 0.00058 0.03022 141 2PZ -0.05754 0.03559 -0.01158 -0.02131 0.14162 142 3S -1.88010 -0.21701 0.24316 0.10273 -0.43653 143 3PX -1.14366 0.09576 -0.03637 -0.33217 0.02902 144 3PY 0.39766 0.13620 0.36939 0.07281 -0.07445 145 3PZ 0.78127 -0.28111 -0.07375 0.45493 -0.11318 146 4XX 0.01415 -0.04513 -0.14414 0.00170 -0.14877 147 4YY -0.00745 0.00743 0.06352 -0.00634 0.10877 148 4ZZ 0.01672 0.04893 0.06604 -0.00304 -0.00823 149 4XY -0.03412 -0.02084 -0.21704 -0.02312 -0.11786 150 4XZ -0.01708 -0.00113 -0.15235 -0.01280 0.13649 151 4YZ -0.13596 -0.00424 0.00241 -0.03487 0.18410 152 18 H 1S -0.00007 0.08500 0.03391 -0.00003 0.02178 153 2S -0.00007 0.15231 0.08431 -0.00003 0.12605 154 19 H 1S -0.25702 -0.02441 -0.12269 -0.04771 0.19787 155 2S -0.50247 -0.15832 -0.11338 -0.14892 -0.00211 156 20 H 1S 0.25682 -0.02476 -0.12247 0.04772 0.19810 157 2S 0.50201 -0.15881 -0.11273 0.14886 -0.00205 158 21 H 1S -0.00002 0.03134 -0.22516 -0.00003 -0.27420 159 2S -0.00013 0.02021 -0.23230 -0.00001 -0.06026 160 22 O 1S 0.01119 -0.02493 0.02565 0.00808 -0.00435 161 2S 0.20920 -0.36525 0.30862 0.10262 -0.00585 162 2PX 0.00673 -0.02731 -0.04504 -0.00524 -0.02903 163 2PY 0.02173 0.02692 0.05003 0.00545 -0.03798 164 2PZ -0.01766 -0.01432 -0.04656 -0.00651 -0.04529 165 3S -0.73981 1.22208 -1.17262 -0.46668 0.14195 166 3PX -0.07002 0.01742 -0.01335 -0.09000 0.00314 167 3PY 0.01217 -0.38164 0.16817 0.03776 -0.01392 168 3PZ 0.10672 0.05554 0.26262 0.08070 0.13651 169 4XX 0.02152 -0.07612 0.07624 0.00467 -0.12428 170 4YY 0.09786 -0.13745 0.23753 0.04833 -0.00390 171 4ZZ 0.01853 -0.03025 -0.11709 0.01201 0.13945 172 4XY -0.04181 -0.04062 -0.16058 0.00208 -0.08480 173 4XZ -0.01890 0.11755 -0.15231 -0.01494 0.07292 174 4YZ 0.04705 -0.02202 -0.05539 0.01835 -0.08372 175 23 O 1S -0.01112 -0.02493 0.02562 -0.00807 -0.00433 176 2S -0.20837 -0.36506 0.30815 -0.10251 -0.00594 177 2PX -0.00670 -0.02725 -0.04508 0.00524 -0.02901 178 2PY 0.02175 -0.02695 -0.05006 0.00549 0.03775 179 2PZ 0.01764 -0.01436 -0.04652 0.00652 -0.04538 180 3S 0.73683 1.22158 -1.17099 0.46640 0.14172 181 3PX 0.06979 0.01720 -0.01309 0.09008 0.00313 182 3PY 0.01149 0.38177 -0.16785 0.03759 0.01412 183 3PZ -0.10651 0.05573 0.26242 -0.08078 0.13675 184 4XX -0.02134 -0.07611 0.07618 -0.00471 -0.12431 185 4YY -0.09743 -0.13739 0.23729 -0.04831 -0.00354 186 4ZZ -0.01854 -0.03019 -0.11711 -0.01193 0.13921 187 4XY -0.04185 0.04064 0.16054 0.00203 0.08489 188 4XZ 0.01859 0.11747 -0.15224 0.01492 0.07306 189 4YZ 0.04693 0.02195 0.05541 0.01834 0.08376 136 137 138 139 140 V V V V V Eigenvalues -- 1.89388 1.89861 1.94416 1.96129 1.96314 1 1 C 1S -0.00690 0.00067 -0.00366 0.03408 0.00115 2 2S -0.12307 -0.05083 -0.03542 0.51614 0.26768 3 2PX -0.02194 -0.00843 0.01682 -0.02777 0.01667 4 2PY 0.07390 -0.02282 -0.07937 -0.13116 -0.09250 5 2PZ -0.01197 -0.03472 0.09712 -0.04084 0.05887 6 3S 0.37374 -0.19358 0.29453 -1.65128 -0.43253 7 3PX 0.07909 0.02858 -0.11716 0.03701 -0.05210 8 3PY -0.10578 0.38757 -0.24204 -0.20806 0.16621 9 3PZ 0.15686 -0.23047 -0.29334 0.07712 -0.09627 10 4XX 0.01847 -0.15297 0.04389 0.08351 -0.01352 11 4YY 0.14068 -0.01460 -0.08334 -0.40767 0.04631 12 4ZZ -0.14419 0.12026 0.10784 0.26811 -0.00624 13 4XY -0.05833 -0.00344 0.18592 0.09288 0.06587 14 4XZ -0.02714 -0.17940 0.06302 -0.07158 0.10200 15 4YZ 0.01885 0.02771 0.23091 0.09927 0.08717 16 2 H 1S -0.13192 -0.03220 0.14788 0.55423 0.00058 17 2S 0.04542 -0.15033 0.05676 0.11573 -0.02045 18 3 C 1S -0.00167 -0.00994 0.00565 0.00070 -0.00325 19 2S 0.05049 -0.28380 -0.13714 0.03659 -0.01358 20 2PX 0.01323 0.01646 0.02067 -0.00771 -0.03706 21 2PY 0.06296 0.08968 0.09768 -0.19521 0.05658 22 2PZ -0.03496 0.03381 -0.00284 0.02756 0.01001 23 3S -0.19867 0.52880 0.04001 -0.06090 0.21563 24 3PX -0.09087 0.09364 -0.01434 0.20066 0.02573 25 3PY -0.13310 -0.10883 -0.09069 0.47251 -0.01384 26 3PZ 0.14768 -0.28854 0.10583 -0.43182 -0.00370 27 4XX -0.04559 -0.21421 0.06216 0.09623 -0.03056 28 4YY 0.00554 0.18711 0.21758 0.04590 0.08736 29 4ZZ 0.05685 -0.05024 -0.26808 -0.16808 -0.06818 30 4XY -0.04502 0.09936 0.00834 0.04650 -0.10029 31 4XZ 0.04288 -0.11164 0.00052 0.01521 -0.01813 32 4YZ 0.05720 -0.08721 0.07467 -0.17684 0.17877 33 4 H 1S -0.04327 0.07880 0.02845 0.20851 -0.13154 34 2S 0.01316 0.02464 -0.03723 0.00000 0.01457 35 5 C 1S 0.00165 -0.00995 0.00565 -0.00068 -0.00326 36 2S -0.05125 -0.28357 -0.13731 -0.03659 -0.01402 37 2PX -0.01317 0.01654 0.02067 0.00809 -0.03696 38 2PY 0.06265 -0.08974 -0.09773 -0.19476 -0.05846 39 2PZ 0.03499 0.03367 -0.00278 -0.02768 0.00976 40 3S 0.19976 0.52837 0.04008 0.05929 0.21639 41 3PX 0.09128 0.09336 -0.01438 -0.20090 0.02377 42 3PY -0.13239 0.10898 0.09086 0.47228 0.01835 43 3PZ -0.14860 -0.28818 0.10570 0.43176 0.00043 44 4XX 0.04509 -0.21431 0.06213 -0.09615 -0.03147 45 4YY -0.00500 0.18714 0.21755 -0.04652 0.08697 46 4ZZ -0.05711 -0.05013 -0.26803 0.16866 -0.06663 47 4XY -0.04536 -0.09928 -0.00848 0.04548 0.10069 48 4XZ -0.04306 -0.11159 0.00057 -0.01513 -0.01825 49 4YZ 0.05757 0.08716 -0.07470 -0.17521 -0.18041 50 6 H 1S 0.04379 0.07871 0.02843 -0.20731 -0.13355 51 2S -0.01299 0.02460 -0.03714 -0.00011 0.01455 52 7 C 1S 0.00690 0.00068 -0.00368 -0.03408 0.00083 53 2S 0.12294 -0.05086 -0.03560 -0.51865 0.26285 54 2PX 0.02197 -0.00859 0.01693 0.02762 0.01692 55 2PY 0.07404 0.02259 0.07937 -0.13202 0.09127 56 2PZ 0.01184 -0.03471 0.09705 0.04028 0.05926 57 3S -0.37426 -0.19398 0.29549 1.65499 -0.41700 58 3PX -0.07934 0.02897 -0.11737 -0.03651 -0.05242 59 3PY -0.10719 -0.38729 0.24231 -0.20675 -0.16819 60 3PZ -0.15732 -0.23007 -0.29334 -0.07650 -0.09697 61 4XX -0.01890 -0.15308 0.04392 -0.08338 -0.01428 62 4YY -0.14085 -0.01424 -0.08325 0.40719 0.05017 63 4ZZ 0.14466 0.12002 0.10778 -0.26802 -0.00878 64 4XY -0.05845 0.00368 -0.18614 0.09352 -0.06505 65 4XZ 0.02671 -0.17965 0.06321 0.07051 0.10273 66 4YZ 0.01861 -0.02795 -0.23089 0.10025 -0.08615 67 8 H 1S 0.13185 -0.03238 0.14783 -0.55425 -0.00464 68 2S -0.04599 -0.15008 0.05672 -0.11560 -0.02154 69 9 C 1S 0.00287 0.02389 0.02057 0.00055 -0.00896 70 2S -0.04917 -0.16028 -0.09744 -0.02446 -0.04233 71 2PX 0.04464 0.03736 0.00150 -0.02427 0.00024 72 2PY 0.02925 0.10549 0.08810 -0.11251 0.03793 73 2PZ -0.01591 0.00926 0.00754 -0.02570 0.02955 74 3S -0.04205 -0.15646 -0.24990 0.14370 0.21463 75 3PX -0.31783 -0.04791 0.27314 0.24353 0.00584 76 3PY -0.04687 -0.28964 -0.12881 0.58845 -0.00324 77 3PZ -0.16285 0.12646 0.10536 0.25025 0.03949 78 4XX -0.01840 -0.18413 -0.13971 0.01118 0.01561 79 4YY -0.02071 0.29149 0.29809 0.02039 0.00637 80 4ZZ 0.04916 -0.09707 -0.13181 -0.05032 -0.02380 81 4XY 0.13307 0.06335 0.10166 -0.23567 0.08842 82 4XZ -0.07640 -0.17962 0.04151 0.11175 0.11878 83 4YZ -0.00137 0.14288 0.21578 0.17701 -0.00852 84 10 C 1S -0.00280 0.02389 0.02060 -0.00046 -0.00897 85 2S 0.04849 -0.16081 -0.09680 0.02479 -0.04208 86 2PX -0.04449 0.03754 0.00136 0.02431 0.00046 87 2PY 0.02887 -0.10551 -0.08814 -0.11219 -0.03901 88 2PZ 0.01595 0.00906 0.00757 0.02538 0.02981 89 3S 0.04204 -0.15543 -0.25176 -0.14579 0.21338 90 3PX 0.31766 -0.04885 0.27397 -0.24382 0.00356 91 3PY -0.04601 0.28980 0.12842 0.58859 0.00885 92 3PZ 0.16337 0.12677 0.10528 -0.25042 0.03707 93 4XX 0.01791 -0.18421 -0.13966 -0.01148 0.01556 94 4YY 0.02162 0.29149 0.29821 -0.02047 0.00616 95 4ZZ -0.04952 -0.09696 -0.13200 0.05071 -0.02337 96 4XY 0.13267 -0.06363 -0.10170 -0.23469 -0.09065 97 4XZ 0.07590 -0.17996 0.04163 -0.11302 0.11776 98 4YZ -0.00177 -0.14283 -0.21547 0.17688 0.01022 99 11 H 1S -0.06451 0.23229 0.24522 0.08373 -0.03490 100 2S -0.02716 0.02893 0.01315 -0.05771 -0.00074 101 12 H 1S -0.07058 0.14678 -0.02389 0.07598 -0.11005 102 2S -0.11786 0.00960 -0.08313 0.23744 0.00403 103 13 H 1S 0.06524 0.23219 0.24538 -0.08338 -0.03574 104 2S 0.02728 0.02900 0.01329 0.05771 -0.00015 105 14 H 1S 0.07088 0.14666 -0.02388 -0.07479 -0.11074 106 2S 0.11787 0.00946 -0.08303 -0.23739 0.00178 107 15 C 1S 0.00000 -0.00263 0.00997 0.00008 -0.01282 108 2S 0.00008 0.03884 0.06272 0.00022 -0.03905 109 2PX -0.00005 -0.02465 -0.01160 -0.00034 0.06454 110 2PY 0.09380 -0.00009 -0.00008 -0.08842 -0.00041 111 2PZ -0.00001 0.01379 0.01108 -0.00043 0.09068 112 3S -0.00034 -0.16793 -0.44641 -0.00208 0.36487 113 3PX -0.00002 0.06021 -0.28126 -0.00175 0.37882 114 3PY 0.20592 -0.00032 -0.00001 0.06803 0.00047 115 3PZ -0.00028 -0.11166 -0.10757 -0.00420 0.89928 116 4XX 0.00051 0.25367 -0.15225 0.00094 -0.17852 117 4YY -0.00052 -0.26692 0.14201 0.00042 -0.08562 118 4ZZ 0.00000 0.01492 -0.00059 -0.00149 0.29420 119 4XY 0.06638 -0.00020 0.00017 0.18824 0.00089 120 4XZ -0.00011 -0.10325 0.10346 0.00130 -0.29834 121 4YZ -0.03529 0.00007 -0.00002 -0.06399 -0.00035 122 16 C 1S 0.00194 0.00902 -0.00040 0.01892 -0.00026 123 2S 0.06769 -0.02405 0.08913 0.27961 0.05883 124 2PX 0.02177 -0.09241 0.06300 0.10884 0.04447 125 2PY 0.21512 0.01347 -0.01754 -0.00108 0.14036 126 2PZ 0.00053 0.11498 -0.06959 0.02115 0.00778 127 3S 0.34118 0.08737 -0.25594 -0.78400 -0.00034 128 3PX 0.11885 0.01294 0.01149 -0.28531 -0.02595 129 3PY 0.57895 -0.03084 -0.00694 0.25722 -0.18542 130 3PZ 0.38924 0.08138 -0.28963 -0.08754 0.06522 131 4XX 0.01534 0.02791 -0.10357 -0.01018 0.03515 132 4YY 0.05904 0.03359 0.07646 -0.02674 -0.23821 133 4ZZ -0.08216 -0.03763 -0.01113 -0.00662 0.24237 134 4XY 0.24199 0.13935 -0.06201 0.11308 0.13671 135 4XZ 0.11529 0.08070 -0.17374 -0.03527 -0.04650 136 4YZ -0.10796 -0.32022 0.29381 0.03494 -0.12036 137 17 C 1S -0.00191 0.00906 -0.00042 -0.01891 -0.00043 138 2S -0.06773 -0.02321 0.08877 -0.28027 0.05625 139 2PX -0.02206 -0.09215 0.06290 -0.10924 0.04344 140 2PY 0.21513 -0.01412 0.01745 0.00028 -0.14034 141 2PZ -0.00003 0.11501 -0.06963 -0.02114 0.00754 142 3S -0.34110 0.08554 -0.25353 0.78385 0.00662 143 3PX -0.11899 0.01356 0.01067 0.28538 -0.02325 144 3PY 0.57876 0.02943 0.00617 0.25518 0.18799 145 3PZ -0.38883 0.08203 -0.28853 0.08717 0.06597 146 4XX -0.01529 0.02797 -0.10360 0.00991 0.03529 147 4YY -0.05889 0.03366 0.07661 0.02903 -0.23797 148 4ZZ 0.08198 -0.03790 -0.01111 0.00424 0.24241 149 4XY 0.24136 -0.14027 0.06208 0.11421 -0.13562 150 4XZ -0.11502 0.08098 -0.17363 0.03584 -0.04614 151 4YZ -0.10674 0.32048 -0.29372 0.03420 0.12068 152 18 H 1S 0.00006 -0.00789 0.10120 0.00267 -0.54695 153 2S 0.00015 0.08940 0.07063 0.00120 -0.25210 154 19 H 1S 0.30688 0.28804 -0.29181 0.17534 0.05473 155 2S 0.18543 -0.11176 0.03160 0.08599 -0.04339 156 20 H 1S -0.30564 0.28915 -0.29166 -0.17537 0.05302 157 2S -0.18570 -0.11110 0.03184 -0.08555 -0.04415 158 21 H 1S -0.00021 -0.06193 0.01154 -0.00169 0.37841 159 2S 0.00004 0.03661 -0.07665 -0.00090 0.20258 160 22 O 1S 0.01318 0.00771 -0.01624 0.01388 0.01138 161 2S -0.01168 0.00619 -0.19142 -0.01403 -0.00658 162 2PX -0.03066 -0.01865 -0.01144 0.07738 -0.05623 163 2PY 0.18847 0.00356 0.01992 0.12002 0.02936 164 2PZ -0.06682 0.03447 -0.05023 -0.06833 0.19138 165 3S -0.17757 -0.11887 0.70717 -0.23164 -0.20732 166 3PX 0.12971 -0.18128 0.17080 -0.19943 -0.04846 167 3PY -0.24986 -0.00775 -0.20162 -0.15553 0.02046 168 3PZ 0.13384 0.05647 0.06216 0.13390 -0.42121 169 4XX -0.14447 -0.04570 -0.00535 -0.04909 0.08388 170 4YY 0.43041 0.00241 -0.05008 0.20222 -0.01568 171 4ZZ -0.21837 0.07920 -0.07623 -0.09304 -0.04033 172 4XY -0.32711 -0.04728 -0.00926 -0.03002 0.05321 173 4XZ 0.18689 0.00815 0.01116 0.04214 0.07541 174 4YZ 0.00758 0.00853 -0.06310 -0.00278 0.37981 175 23 O 1S -0.01315 0.00779 -0.01627 -0.01398 0.01124 176 2S 0.01168 0.00647 -0.19170 0.01384 -0.00647 177 2PX 0.03053 -0.01859 -0.01159 -0.07687 -0.05694 178 2PY 0.18850 -0.00425 -0.01985 0.12026 -0.02822 179 2PZ 0.06694 0.03415 -0.05012 0.06658 0.19207 180 3S 0.17717 -0.12075 0.70863 0.23390 -0.20502 181 3PX -0.13032 -0.18146 0.17137 0.19976 -0.04674 182 3PY -0.24993 0.00848 0.20179 -0.15531 -0.02192 183 3PZ -0.13353 0.05728 0.06182 -0.12994 -0.42252 184 4XX 0.14416 -0.04604 -0.00553 0.04828 0.08436 185 4YY -0.43041 0.00409 -0.05022 -0.20212 -0.01760 186 4ZZ 0.21883 0.07832 -0.07612 0.09348 -0.03949 187 4XY -0.32687 0.04829 0.00945 -0.02959 -0.05354 188 4XZ -0.18687 0.00874 0.01122 -0.04286 0.07498 189 4YZ 0.00767 -0.00852 0.06306 0.00082 -0.37982 141 142 143 144 145 V V V V V Eigenvalues -- 1.98887 2.01323 2.01547 2.02322 2.05936 1 1 C 1S -0.00057 0.01475 -0.00630 0.00013 0.00457 2 2S -0.18422 0.46080 0.19607 -0.51162 0.22203 3 2PX -0.04840 -0.06417 0.13128 0.00113 -0.08243 4 2PY 0.06260 -0.08439 -0.04522 0.17102 -0.04162 5 2PZ 0.07039 0.05320 -0.12431 -0.05518 0.09154 6 3S 0.44517 -1.02184 -0.65974 0.76709 -0.39191 7 3PX 0.18244 0.21483 -0.51726 0.00010 0.05725 8 3PY -0.10510 0.39057 0.62032 -0.63234 0.20426 9 3PZ 0.04635 0.00541 0.13050 0.17998 -0.02583 10 4XX 0.04971 0.01231 -0.16392 0.04105 -0.02303 11 4YY 0.07463 0.08635 0.13827 -0.07717 0.10026 12 4ZZ -0.09548 -0.10970 0.00805 0.04542 -0.08280 13 4XY -0.17743 -0.06000 0.26602 0.04147 0.03975 14 4XZ -0.08114 -0.05883 0.16305 -0.13504 -0.05213 15 4YZ 0.01987 0.03254 -0.12918 -0.06101 0.09211 16 2 H 1S -0.10067 -0.03044 -0.15781 0.11835 -0.04970 17 2S 0.03340 -0.01666 -0.14314 0.11855 -0.03522 18 3 C 1S 0.00522 -0.00915 -0.01025 0.01040 0.00456 19 2S 0.16844 -0.05457 -0.45347 0.05568 0.13722 20 2PX 0.02966 0.00707 -0.03163 0.05747 0.02368 21 2PY 0.01958 0.05000 0.08815 -0.13709 -0.01529 22 2PZ -0.06800 0.00278 0.12953 -0.01335 -0.02547 23 3S -0.57598 0.50921 1.61273 -0.49180 0.01895 24 3PX -0.16731 -0.06294 0.23815 -0.05930 -0.04241 25 3PY 0.11786 0.02479 -0.72165 0.12571 0.02153 26 3PZ 0.43444 -0.10439 -0.72400 0.10863 0.06572 27 4XX -0.01744 -0.04579 -0.01198 0.14829 0.13798 28 4YY 0.03047 0.03527 -0.09882 -0.15880 -0.07049 29 4ZZ 0.00095 0.00206 0.12490 0.04485 -0.03700 30 4XY -0.07746 -0.07267 0.07007 0.17768 -0.00402 31 4XZ 0.00838 -0.01146 -0.03036 0.10584 -0.00900 32 4YZ 0.00826 0.22250 0.09890 -0.31423 0.15634 33 4 H 1S -0.04977 -0.17351 -0.03710 0.27025 -0.08763 34 2S -0.11082 -0.01426 0.22759 -0.09373 0.00301 35 5 C 1S -0.00522 -0.00921 0.01014 0.01046 0.00456 36 2S -0.16828 -0.05768 0.45261 0.05854 0.13723 37 2PX -0.02972 0.00685 0.03127 0.05764 0.02364 38 2PY 0.01961 -0.05053 0.08695 0.13765 0.01530 39 2PZ 0.06798 0.00373 -0.12934 -0.01414 -0.02538 40 3S 0.57547 0.51991 -1.60692 -0.50222 0.01900 41 3PX 0.16747 -0.06132 -0.23804 -0.06091 -0.04237 42 3PY 0.11811 -0.02037 -0.72097 -0.13039 -0.02189 43 3PZ -0.43444 -0.10936 0.72279 0.11332 0.06565 44 4XX 0.01745 -0.04585 0.01073 0.14840 0.13789 45 4YY -0.03060 0.03465 0.10022 -0.15832 -0.07049 46 4ZZ -0.00086 0.00280 -0.12531 0.04415 -0.03698 47 4XY -0.07748 0.07213 0.07168 -0.17721 0.00415 48 4XZ -0.00838 -0.01168 0.02964 0.10599 -0.00924 49 4YZ 0.00844 -0.22306 0.09555 0.31481 -0.15625 50 6 H 1S 0.04993 -0.17374 0.03436 0.27045 -0.08775 51 2S 0.11095 -0.01277 -0.22712 -0.09520 0.00298 52 7 C 1S 0.00055 0.01471 0.00636 0.00015 0.00460 53 2S 0.18385 0.46228 -0.19032 -0.51307 0.22246 54 2PX 0.04849 -0.06335 -0.13153 0.00036 -0.08267 55 2PY 0.06257 0.08472 -0.04360 -0.17131 0.04150 56 2PZ -0.07046 0.05236 0.12498 -0.05439 0.09156 57 3S -0.44433 -1.02648 0.65006 0.77216 -0.39355 58 3PX -0.18280 0.21166 0.51817 0.00331 0.05800 59 3PY -0.10526 -0.39442 0.61461 0.63654 -0.20441 60 3PZ -0.04634 0.00604 -0.13155 0.17900 -0.02556 61 4XX -0.04967 0.01114 0.16378 0.04211 -0.02319 62 4YY -0.07477 0.08717 -0.13733 -0.07808 0.10033 63 4ZZ 0.09556 -0.10954 -0.00891 0.04539 -0.08283 64 4XY -0.17741 0.05815 0.26662 -0.03980 -0.03944 65 4XZ 0.08127 -0.05776 -0.16235 -0.13601 -0.05249 66 4YZ 0.01998 -0.03156 -0.12986 0.06013 -0.09182 67 8 H 1S 0.10052 -0.03131 0.15696 0.11933 -0.04965 68 2S -0.03351 -0.01752 0.14240 0.11946 -0.03500 69 9 C 1S -0.00111 0.00139 -0.01908 0.01314 -0.00748 70 2S -0.28292 -0.11470 0.29287 -0.03630 -0.18271 71 2PX 0.10872 -0.05554 -0.18761 0.06010 0.01918 72 2PY 0.01484 0.06384 0.02696 -0.03806 0.05967 73 2PZ -0.04217 -0.01786 0.10359 -0.02949 -0.00713 74 3S 0.41252 0.30626 0.33250 -0.27296 0.28637 75 3PX -0.47249 -0.10322 0.56290 0.00394 -0.15036 76 3PY -0.23170 -0.07785 -0.01888 0.06312 -0.08682 77 3PZ -0.19414 0.08462 0.35633 -0.03496 0.13944 78 4XX 0.00115 -0.11647 0.02578 0.07182 0.02103 79 4YY -0.04620 0.12583 0.08965 0.02711 0.04559 80 4ZZ 0.07383 -0.01212 -0.14639 -0.06988 -0.07513 81 4XY 0.10766 -0.04888 -0.12015 -0.09392 -0.00941 82 4XZ -0.13523 -0.10825 0.22208 -0.12205 -0.09150 83 4YZ 0.04316 -0.10035 -0.22108 0.13294 0.02445 84 10 C 1S 0.00109 0.00127 0.01902 0.01327 -0.00749 85 2S 0.28306 -0.11257 -0.29306 -0.03791 -0.18310 86 2PX -0.10866 -0.05682 0.18684 0.06126 0.01929 87 2PY 0.01491 -0.06398 0.02644 0.03822 -0.05961 88 2PZ 0.04223 -0.01715 -0.10353 -0.03014 -0.00716 89 3S -0.41255 0.30794 -0.32950 -0.27613 0.28757 90 3PX 0.47256 -0.09923 -0.56327 0.00071 -0.15129 91 3PY -0.23180 0.07778 -0.01805 -0.06331 0.08699 92 3PZ 0.19401 0.08692 -0.35589 -0.03731 0.13920 93 4XX -0.00090 -0.11636 -0.02709 0.07164 0.02098 94 4YY 0.04588 0.12642 -0.08893 0.02661 0.04561 95 4ZZ -0.07376 -0.01304 0.14680 -0.06901 -0.07509 96 4XY 0.10745 0.04981 -0.12037 0.09316 0.00950 97 4XZ 0.13534 -0.10664 -0.22159 -0.12342 -0.09174 98 4YZ 0.04323 0.10183 -0.21965 -0.13431 -0.02460 99 11 H 1S -0.07780 -0.02802 0.01455 0.12868 0.04185 100 2S -0.10572 -0.02607 0.16121 -0.00499 0.01928 101 12 H 1S -0.07575 0.12296 0.18240 0.04414 0.00712 102 2S -0.14413 -0.06860 0.17520 0.03267 0.00154 103 13 H 1S 0.07774 -0.02789 -0.01565 0.12868 0.04173 104 2S 0.10576 -0.02502 -0.16141 -0.00594 0.01908 105 14 H 1S 0.07552 0.12417 -0.18194 0.04300 0.00693 106 2S 0.14422 -0.06738 -0.17580 0.03153 0.00140 107 15 C 1S 0.00007 -0.03827 0.00002 -0.03355 -0.02129 108 2S 0.00005 -0.27212 -0.00033 -0.17369 0.06537 109 2PX -0.00020 0.05813 -0.00010 0.05649 0.11805 110 2PY -0.28684 0.00035 -0.18128 -0.00076 -0.00026 111 2PZ 0.00003 0.04175 0.00017 0.00991 -0.13647 112 3S -0.00160 1.26014 -0.00024 1.07178 0.80179 113 3PX 0.00014 0.21531 0.00028 0.16414 -0.28704 114 3PY 0.17162 -0.00012 0.08617 0.00040 -0.00001 115 3PZ 0.00030 -0.43323 -0.00194 0.27101 -0.56985 116 4XX 0.00014 0.11838 0.00075 -0.10845 0.06134 117 4YY 0.00027 -0.21928 0.00000 -0.20190 0.03713 118 4ZZ -0.00036 0.09966 -0.00091 0.36495 -0.07702 119 4XY 0.59531 -0.00055 0.32277 0.00142 0.00031 120 4XZ -0.00031 -0.02001 -0.00054 0.07345 0.43867 121 4YZ -0.23717 0.00022 -0.14665 -0.00065 -0.00035 122 16 C 1S 0.00017 -0.00264 0.00343 0.00582 0.00036 123 2S -0.11694 0.10847 -0.20856 0.31591 0.13508 124 2PX 0.05801 -0.21830 0.00399 -0.01708 0.01607 125 2PY -0.07315 -0.00737 -0.01071 0.11332 0.21785 126 2PZ -0.01356 0.05444 -0.08214 0.00514 -0.01458 127 3S -0.27331 0.47686 0.86070 -0.15888 0.05462 128 3PX 0.32212 0.42679 -0.55152 0.05426 -0.10841 129 3PY -0.12703 -0.40005 0.39946 -0.35950 -0.22944 130 3PZ -0.56499 -0.14363 0.93255 -0.26664 0.14346 131 4XX 0.09356 -0.12226 0.06503 -0.10520 0.35841 132 4YY -0.08743 0.03124 -0.03659 -0.12098 -0.43297 133 4ZZ -0.06343 0.13675 0.03901 0.21660 0.13660 134 4XY -0.06738 -0.09556 0.02826 -0.01475 0.02708 135 4XZ -0.14715 0.36584 0.15953 -0.07440 -0.04075 136 4YZ 0.03945 0.18679 0.08429 0.15143 -0.06864 137 17 C 1S -0.00015 -0.00264 -0.00346 0.00577 0.00040 138 2S 0.11668 0.10741 0.20744 0.31695 0.13639 139 2PX -0.05777 -0.21836 -0.00519 -0.01726 0.01614 140 2PY -0.07300 0.00736 -0.00973 -0.11351 -0.21791 141 2PZ 0.01362 0.05400 0.08251 0.00565 -0.01439 142 3S 0.27225 0.48258 -0.85764 -0.16224 0.04965 143 3PX -0.32242 0.42299 0.55384 0.05740 -0.10753 144 3PY -0.12806 0.39746 0.39926 0.36164 0.23107 145 3PZ 0.56529 -0.13769 -0.93213 -0.27197 0.14124 146 4XX -0.09343 -0.12210 -0.06553 -0.10566 0.35803 147 4YY 0.08769 0.03118 0.03801 -0.12056 -0.43287 148 4ZZ 0.06298 0.13709 -0.03969 0.21629 0.13669 149 4XY -0.06765 0.09532 0.02870 0.01499 -0.02740 150 4XZ 0.14715 0.36695 -0.15672 -0.07533 -0.04096 151 4YZ 0.04019 -0.18730 0.08401 -0.15077 0.06865 152 18 H 1S 0.00033 -0.13839 0.00095 -0.42769 0.21769 153 2S 0.00003 0.04290 0.00059 -0.14222 0.01799 154 19 H 1S -0.15456 -0.25872 0.15200 -0.24716 0.08947 155 2S -0.16046 -0.21270 0.29986 -0.08155 -0.01791 156 20 H 1S 0.15550 -0.25776 -0.15203 -0.24814 0.08930 157 2S 0.16073 -0.21080 -0.30052 -0.08340 -0.01841 158 21 H 1S 0.00045 -0.22360 0.00001 -0.12494 -0.51850 159 2S 0.00028 -0.19374 -0.00047 0.00167 -0.20123 160 22 O 1S 0.02359 -0.00455 -0.00009 -0.00238 0.02092 161 2S -0.04107 0.48975 -0.33133 0.23082 0.15380 162 2PX 0.22156 0.13718 0.07919 -0.05964 -0.18382 163 2PY 0.16826 -0.09240 0.17444 -0.04722 -0.01795 164 2PZ -0.10024 -0.13886 0.00882 0.03856 0.00345 165 3S -0.44230 -0.92279 0.89969 -0.42055 -0.64627 166 3PX -0.39469 -0.10074 0.04823 0.16776 0.32933 167 3PY -0.06761 0.19229 -0.30001 0.08238 0.22298 168 3PZ 0.17536 0.18797 -0.09170 -0.13743 0.14627 169 4XX 0.02053 0.00902 -0.06582 0.02107 -0.03515 170 4YY 0.08972 0.17691 0.00882 0.08692 0.05404 171 4ZZ -0.07294 -0.00055 -0.09470 -0.03908 0.08634 172 4XY 0.25592 -0.04614 0.05329 -0.08000 -0.16851 173 4XZ -0.08361 0.17454 -0.03968 0.09947 -0.10868 174 4YZ -0.06841 0.01581 -0.04383 0.16678 -0.14156 175 23 O 1S -0.02358 -0.00458 0.00005 -0.00242 0.02093 176 2S 0.03988 0.48792 0.33242 0.23291 0.15478 177 2PX -0.22153 0.13739 -0.07778 -0.06043 -0.18399 178 2PY 0.16804 0.09161 0.17464 0.04860 0.01828 179 2PZ 0.10043 -0.13860 -0.00995 0.03867 0.00355 180 3S 0.44472 -0.91707 -0.90116 -0.42534 -0.64916 181 3PX 0.39439 -0.10006 -0.05013 0.16809 0.32910 182 3PY -0.06703 -0.19065 -0.30019 -0.08439 -0.22375 183 3PZ -0.17572 0.18703 0.09360 -0.13726 0.14627 184 4XX -0.02059 0.00863 0.06579 0.02146 -0.03498 185 4YY -0.09002 0.17677 -0.00836 0.08663 0.05421 186 4ZZ 0.07296 -0.00094 0.09478 -0.03831 0.08644 187 4XY 0.25555 0.04605 0.05289 0.08053 0.16870 188 4XZ 0.08338 0.17429 0.04029 0.09986 -0.10862 189 4YZ -0.06837 -0.01572 -0.04294 -0.16718 0.14122 146 147 148 149 150 V V V V V Eigenvalues -- 2.07783 2.09878 2.11354 2.18109 2.18359 1 1 C 1S -0.01119 0.02608 0.00400 -0.00973 -0.00967 2 2S -0.18336 0.37287 -0.02308 -0.02474 -0.20597 3 2PX -0.08799 -0.08534 -0.05792 0.05826 0.05301 4 2PY -0.02329 0.05570 0.03393 -0.01867 0.04077 5 2PZ 0.17724 -0.06358 0.09829 -0.07510 -0.08195 6 3S 0.92085 -1.46059 -0.02982 0.20424 0.36835 7 3PX 0.21563 0.33222 -0.21343 -0.09739 -0.12369 8 3PY -0.52818 0.37207 0.22112 0.00157 -0.18596 9 3PZ 0.11639 0.31009 -0.10680 0.15443 0.08963 10 4XX 0.35880 -0.22557 -0.07106 -0.01102 -0.09776 11 4YY -0.18765 0.14139 0.13503 0.02310 0.01679 12 4ZZ -0.09840 0.00969 -0.08601 -0.01925 0.09482 13 4XY -0.17915 -0.11049 0.08065 0.05572 0.13101 14 4XZ -0.04895 -0.24306 -0.06891 -0.04785 0.00412 15 4YZ -0.06608 -0.28362 0.07413 -0.05264 0.06086 16 2 H 1S 0.11450 -0.05363 -0.14758 -0.02711 0.01500 17 2S 0.15993 0.08808 -0.08727 -0.03790 0.01479 18 3 C 1S 0.02662 -0.00200 0.00623 -0.01253 -0.00540 19 2S 0.33898 -0.27293 0.33430 -0.21175 -0.23017 20 2PX 0.00503 -0.02688 0.01678 -0.00073 0.01293 21 2PY -0.08321 0.04674 -0.14008 0.00288 0.03824 22 2PZ -0.04501 0.14364 -0.03887 0.06332 0.04085 23 3S -0.86846 0.87820 -0.15110 0.61082 -0.03309 24 3PX -0.17044 0.03745 0.03060 0.03713 0.03267 25 3PY 0.02445 -0.07574 0.18897 -0.36419 -0.16809 26 3PZ 0.54147 -0.35560 0.12216 -0.17858 -0.16897 27 4XX 0.23669 -0.08463 0.23566 -0.01510 -0.00712 28 4YY -0.02869 -0.10253 -0.29341 -0.02226 0.03599 29 4ZZ -0.17603 0.13780 0.10172 0.02624 -0.01695 30 4XY 0.00480 -0.06093 0.03397 -0.08979 0.07554 31 4XZ 0.20461 -0.23181 -0.11744 -0.02035 0.08763 32 4YZ 0.11634 -0.04116 0.09877 -0.01250 -0.15326 33 4 H 1S 0.05689 -0.15354 -0.10686 -0.02342 0.17802 34 2S -0.12329 0.05428 -0.00378 0.06289 0.03181 35 5 C 1S 0.02662 0.00191 0.00622 0.01266 -0.00510 36 2S 0.33962 0.27144 0.33468 0.21707 -0.22529 37 2PX 0.00510 0.02686 0.01680 0.00045 0.01293 38 2PY 0.08340 0.04622 0.14017 0.00386 -0.03817 39 2PZ -0.04529 -0.14347 -0.03918 -0.06424 0.03952 40 3S -0.87105 -0.87493 -0.15099 -0.61052 -0.04877 41 3PX -0.17068 -0.03708 0.03088 -0.03779 0.03129 42 3PY -0.02474 -0.07545 -0.18862 -0.36793 0.15941 43 3PZ 0.54241 0.35372 0.12216 0.18252 -0.16411 44 4XX 0.23679 0.08354 0.23590 0.01551 -0.00698 45 4YY -0.02842 0.10317 -0.29316 0.02121 0.03634 46 4ZZ -0.17631 -0.13755 0.10136 -0.02583 -0.01728 47 4XY -0.00485 -0.06090 -0.03393 -0.08812 -0.07765 48 4XZ 0.20536 0.23134 -0.11708 0.01835 0.08809 49 4YZ -0.11628 -0.04083 -0.09896 -0.01592 0.15293 50 6 H 1S 0.05735 0.15337 -0.10658 0.01945 0.17842 51 2S -0.12345 -0.05390 -0.00372 -0.06363 0.03020 52 7 C 1S -0.01127 -0.02601 0.00398 0.00994 -0.00947 53 2S -0.18434 -0.37170 -0.02332 0.02894 -0.20602 54 2PX -0.08769 0.08553 -0.05775 -0.05945 0.05172 55 2PY 0.02341 0.05578 -0.03378 -0.01783 -0.04130 56 2PZ 0.17731 0.06301 0.09836 0.07698 -0.08021 57 3S 0.92488 1.45623 -0.02868 -0.21145 0.36565 58 3PX 0.21481 -0.33208 -0.21411 0.09985 -0.12119 59 3PY 0.52952 0.37046 -0.22147 -0.00231 0.18730 60 3PZ 0.11605 -0.31010 -0.10755 -0.15631 0.08657 61 4XX 0.35943 0.22485 -0.07071 0.01324 -0.09732 62 4YY -0.18817 -0.14102 0.13494 -0.02342 0.01607 63 4ZZ -0.09834 -0.00950 -0.08613 0.01711 0.09530 64 4XY 0.17903 -0.11077 -0.08090 0.05856 -0.12957 65 4XZ -0.04841 0.24315 -0.06845 0.04773 0.00516 66 4YZ 0.06547 -0.28371 -0.07475 -0.05133 -0.06180 67 8 H 1S 0.11480 0.05366 -0.14764 0.02671 0.01579 68 2S 0.15978 -0.08838 -0.08764 0.03753 0.01593 69 9 C 1S 0.02148 -0.01308 -0.00923 0.01405 0.00395 70 2S -0.34250 -0.04274 -0.06409 0.29198 0.12940 71 2PX 0.08342 -0.04474 -0.00268 -0.05924 -0.01270 72 2PY 0.08844 -0.04314 0.01180 -0.00988 -0.03264 73 2PZ -0.11456 0.02521 0.03432 0.01125 0.00216 74 3S -0.23027 0.72888 0.22039 -0.72196 -0.17013 75 3PX -0.28097 -0.20111 0.15584 0.30190 0.02248 76 3PY -0.19539 -0.09841 -0.03552 0.25693 0.09290 77 3PZ -0.14619 0.12902 0.42361 -0.00272 -0.19079 78 4XX -0.08168 0.03346 0.28312 -0.01082 -0.23849 79 4YY 0.25275 0.07644 -0.02925 0.03526 -0.02173 80 4ZZ -0.09751 -0.12666 -0.28105 -0.05708 0.25368 81 4XY -0.27478 -0.19835 0.16360 -0.08644 -0.06690 82 4XZ -0.16644 -0.11174 -0.19481 0.05743 0.09891 83 4YZ -0.15373 -0.08855 0.29390 -0.08280 -0.05649 84 10 C 1S 0.02153 0.01303 -0.00922 -0.01412 0.00367 85 2S -0.34207 0.04339 -0.06410 -0.29484 0.12306 86 2PX 0.08352 0.04453 -0.00265 0.05951 -0.01133 87 2PY -0.08848 -0.04300 -0.01193 -0.01060 0.03246 88 2PZ -0.11465 -0.02501 0.03433 -0.01132 0.00183 89 3S -0.23327 -0.72800 0.22007 0.72547 -0.15575 90 3PX -0.28056 0.20110 0.15630 -0.30221 0.01587 91 3PY 0.19463 -0.09875 0.03545 0.25894 -0.08762 92 3PZ -0.14661 -0.12926 0.42332 0.00722 -0.19077 93 4XX -0.08180 -0.03375 0.28292 0.01614 -0.23798 94 4YY 0.25252 -0.07687 -0.02929 -0.03466 -0.02254 95 4ZZ -0.09714 0.12721 -0.28076 0.05132 0.25470 96 4XY 0.27439 -0.19872 -0.16406 -0.08788 0.06523 97 4XZ -0.16605 0.11225 -0.19474 -0.05978 0.09760 98 4YZ 0.15367 -0.08839 -0.29408 -0.08423 0.05471 99 11 H 1S -0.04005 0.00993 0.38497 0.05035 -0.18736 100 2S -0.01017 -0.01252 0.04944 0.05457 -0.01440 101 12 H 1S 0.31290 -0.06344 -0.25210 -0.03245 0.12797 102 2S 0.07940 0.07992 -0.08653 0.07583 0.01834 103 13 H 1S -0.04004 -0.01049 0.38486 -0.04596 -0.18828 104 2S -0.01017 0.01246 0.04934 -0.05425 -0.01551 105 14 H 1S 0.31298 0.06325 -0.25191 0.02959 0.12850 106 2S 0.07914 -0.07998 -0.08665 -0.07628 0.01669 107 15 C 1S 0.01870 -0.00005 0.00406 0.00035 -0.03082 108 2S 0.03173 0.00022 -0.22088 0.00466 -0.42992 109 2PX -0.05194 0.00025 -0.08215 -0.00005 0.00037 110 2PY 0.00012 0.03413 0.00007 0.05469 0.00062 111 2PZ 0.01742 -0.00013 0.03872 -0.00005 0.00803 112 3S -0.51617 0.00129 0.03335 -0.01220 1.07776 113 3PX 0.07715 -0.00067 0.42159 -0.00706 0.65757 114 3PY -0.00012 -0.09454 -0.00011 0.02374 0.00016 115 3PZ 0.25798 -0.00090 0.06387 0.00487 -0.43060 116 4XX -0.00228 -0.00002 0.11699 -0.00405 0.36795 117 4YY 0.11662 -0.00033 0.18339 -0.00291 0.27622 118 4ZZ -0.11527 0.00035 -0.30249 0.00697 -0.64644 119 4XY -0.00011 0.01993 -0.00011 -0.21492 -0.00252 120 4XZ -0.14273 0.00068 -0.25584 0.00201 -0.20808 121 4YZ 0.00040 0.23847 0.00042 -0.44896 -0.00468 122 16 C 1S 0.00580 0.02893 0.00782 -0.02903 0.02911 123 2S 0.00996 0.76579 -0.02208 -0.46799 0.63555 124 2PX 0.09173 0.11815 -0.03406 0.15904 -0.04557 125 2PY -0.00995 -0.02263 -0.03310 0.02866 0.21303 126 2PZ -0.02796 0.09479 -0.00249 -0.19572 0.08396 127 3S -0.25335 -2.89428 -0.16753 1.90178 -0.64671 128 3PX -0.25268 0.02032 0.14000 -0.99854 0.24574 129 3PY 0.14572 -0.70195 0.10136 1.06572 -0.43573 130 3PZ 0.13618 -1.03970 -0.05306 1.17186 -0.53179 131 4XX 0.00900 -0.16347 0.00832 0.06035 0.16314 132 4YY 0.01820 -0.00229 0.04623 -0.00078 -0.24320 133 4ZZ -0.03200 0.03724 -0.02893 -0.09807 0.08334 134 4XY 0.06318 0.14648 0.05394 -0.18539 0.08230 135 4XZ -0.01792 -0.17474 0.13939 -0.42169 0.14377 136 4YZ -0.10725 0.08395 0.01978 -0.15808 0.10711 137 17 C 1S 0.00574 -0.02898 0.00777 0.02839 0.02975 138 2S 0.00797 -0.76585 -0.02365 0.45401 0.64574 139 2PX 0.09154 -0.11840 -0.03414 -0.15793 -0.04909 140 2PY 0.00995 -0.02300 0.03310 0.03335 -0.21230 141 2PZ -0.02825 -0.09467 -0.00278 0.19380 0.08826 142 3S -0.24605 2.89626 -0.16227 -1.88768 -0.68831 143 3PX -0.25313 -0.01992 0.13956 0.99302 0.26774 144 3PY -0.14768 -0.70084 -0.10284 1.05576 0.45900 145 3PZ 0.13915 1.03978 -0.05118 -1.15993 -0.55767 146 4XX 0.00948 0.16404 0.00871 -0.06422 0.16174 147 4YY 0.01811 0.00154 0.04617 0.00621 -0.24314 148 4ZZ -0.03210 -0.03700 -0.02911 0.09640 0.08555 149 4XY -0.06282 0.14674 -0.05355 -0.18356 -0.08621 150 4XZ -0.01763 0.17470 0.13925 0.41841 0.15327 151 4YZ 0.10744 0.08399 -0.01955 -0.15579 -0.11050 152 18 H 1S 0.04564 -0.00001 0.11352 -0.00339 0.31253 153 2S -0.04622 0.00014 -0.02932 0.00023 -0.02082 154 19 H 1S 0.16213 -0.02005 0.03481 0.15672 -0.06129 155 2S 0.11887 -0.14136 0.01669 0.49320 -0.21876 156 20 H 1S 0.16227 0.01981 0.03481 -0.15547 -0.06475 157 2S 0.11937 0.14076 0.01708 -0.48805 -0.22964 158 21 H 1S 0.22865 -0.00089 0.24643 -0.00029 0.05343 159 2S 0.11585 -0.00042 0.09596 0.00075 -0.06386 160 22 O 1S 0.00550 0.00817 0.00317 -0.02054 0.01548 161 2S -0.23123 0.33267 -0.12535 0.14104 -0.12812 162 2PX -0.02394 0.08150 0.09785 0.11807 0.04814 163 2PY 0.04988 -0.03872 0.07328 -0.09970 0.11651 164 2PZ 0.01689 0.01085 -0.01523 -0.13548 -0.04699 165 3S 0.32586 -1.10358 0.16872 0.59891 0.04171 166 3PX -0.00492 -0.45888 -0.08019 0.11132 0.23836 167 3PY -0.07813 0.17851 -0.05969 -0.03105 -0.03147 168 3PZ -0.03415 0.04662 -0.07431 0.14756 0.00185 169 4XX 0.09924 0.04727 0.09382 -0.18269 0.18770 170 4YY -0.07671 0.12086 -0.02467 0.04127 -0.01746 171 4ZZ -0.07088 -0.02955 -0.08841 0.13243 -0.14960 172 4XY 0.06359 0.01690 0.07972 -0.13563 -0.01919 173 4XZ 0.01980 -0.05393 0.03844 0.16099 0.15653 174 4YZ 0.03542 0.11049 0.03206 -0.27294 0.04047 175 23 O 1S 0.00548 -0.00815 0.00315 0.02018 0.01594 176 2S -0.23217 -0.33142 -0.12582 -0.13859 -0.13146 177 2PX -0.02401 -0.08181 0.09795 -0.11898 0.04555 178 2PY -0.05005 -0.03840 -0.07337 -0.09723 -0.11888 179 2PZ 0.01677 -0.01089 -0.01543 0.13645 -0.04401 180 3S 0.32897 1.10091 0.17054 -0.59877 0.02850 181 3PX -0.00391 0.45928 -0.07966 -0.11664 0.23589 182 3PY 0.07871 0.17774 0.05999 -0.03142 0.03094 183 3PZ -0.03415 -0.04606 -0.07416 -0.14770 -0.00134 184 4XX 0.09909 -0.04772 0.09358 0.17844 0.19157 185 4YY -0.07696 -0.12050 -0.02482 -0.04102 -0.01836 186 4ZZ -0.07087 0.03004 -0.08823 -0.12903 -0.15247 187 4XY -0.06361 0.01736 -0.07976 -0.13606 0.01622 188 4XZ 0.01997 0.05373 0.03857 -0.16445 0.15275 189 4YZ -0.03500 0.11074 -0.03164 -0.27189 -0.04628 151 152 153 154 155 V V V V V Eigenvalues -- 2.23789 2.26191 2.27837 2.27967 2.31630 1 1 C 1S 0.00559 0.00535 0.00981 -0.03396 0.00911 2 2S 0.41176 0.13976 -0.07245 -0.39068 0.43288 3 2PX 0.01148 0.03071 -0.00398 0.00370 -0.00155 4 2PY -0.10842 0.00032 0.03911 0.01195 -0.07803 5 2PZ -0.01859 -0.06485 -0.00298 0.10893 -0.08124 6 3S -1.18328 -0.47025 -0.09864 2.70689 -1.25851 7 3PX -0.48304 0.32913 -0.09276 0.41657 0.13381 8 3PY 0.98557 -0.22319 -0.00903 -1.54118 0.74946 9 3PZ -0.20255 0.05053 -0.01254 0.05254 0.20859 10 4XX -0.17451 0.21890 0.03572 0.36144 -0.08062 11 4YY 0.23222 -0.31217 0.10406 -0.07206 0.01470 12 4ZZ -0.10843 0.07302 -0.10079 -0.20824 -0.01264 13 4XY 0.24423 -0.18449 0.12505 -0.10166 -0.24160 14 4XZ -0.04071 0.05024 -0.06657 -0.00075 0.11163 15 4YZ 0.18065 -0.17638 0.04692 -0.05641 0.06921 16 2 H 1S -0.20480 0.25676 -0.03059 0.10116 -0.07091 17 2S -0.22843 0.13033 0.00855 0.32816 -0.13300 18 3 C 1S -0.00650 -0.00848 -0.00436 0.02782 -0.00787 19 2S -0.14723 -0.39059 0.04640 0.38693 -0.16122 20 2PX 0.02340 -0.01866 0.03604 0.07393 -0.01255 21 2PY 0.03839 0.09390 -0.00173 0.07278 -0.00497 22 2PZ -0.03572 0.09696 -0.04330 -0.05682 -0.06070 23 3S 1.50422 0.43203 0.07106 -2.98614 1.41619 24 3PX 0.45609 -0.09523 0.02149 -0.60577 -0.09588 25 3PY -0.53609 -0.04587 0.06754 1.03330 -0.66544 26 3PZ -0.43888 -0.26984 0.04291 1.62248 -0.77784 27 4XX 0.25701 -0.27286 0.05460 0.15048 -0.08146 28 4YY 0.02039 0.19202 -0.01772 -0.07037 0.03756 29 4ZZ -0.20376 0.09472 -0.04919 -0.11217 0.12837 30 4XY -0.19407 -0.04907 0.06238 -0.39487 0.33630 31 4XZ -0.20489 0.14909 -0.11341 0.06565 0.35687 32 4YZ -0.02491 -0.02032 -0.03425 -0.03806 0.18230 33 4 H 1S -0.02372 -0.00347 -0.00456 -0.13788 0.13537 34 2S 0.16897 0.03448 -0.04788 -0.46586 0.18515 35 5 C 1S 0.00649 -0.00845 -0.00414 -0.02786 0.00780 36 2S 0.14738 -0.39013 0.04943 -0.38733 0.16037 37 2PX -0.02345 -0.01851 0.03662 -0.07368 0.01289 38 2PY 0.03844 -0.09399 0.00120 0.07256 -0.00566 39 2PZ 0.03571 0.09687 -0.04364 0.05671 0.06077 40 3S -1.50368 0.42837 0.04586 2.98707 -1.41433 41 3PX -0.45612 -0.09600 0.01619 0.60563 0.09678 42 3PY -0.53653 0.04485 -0.07623 1.03327 -0.66525 43 3PZ 0.43866 -0.26758 0.05626 -1.62219 0.77710 44 4XX -0.25719 -0.27260 0.05563 -0.15024 0.08115 45 4YY -0.02057 0.19202 -0.01836 0.07062 -0.03637 46 4ZZ 0.20412 0.09445 -0.04990 0.11158 -0.12954 47 4XY -0.19394 0.04969 -0.05922 -0.39542 0.33547 48 4XZ 0.20494 0.14918 -0.11269 -0.06654 -0.35863 49 4YZ -0.02508 0.02045 0.03457 -0.03775 0.18229 50 6 H 1S 0.02343 -0.00367 -0.00565 0.13789 -0.13547 51 2S -0.16894 0.03390 -0.05176 0.46548 -0.18503 52 7 C 1S -0.00556 0.00527 0.00951 0.03403 -0.00906 53 2S -0.41125 0.13921 -0.07608 0.39014 -0.43255 54 2PX -0.01151 0.03078 -0.00392 -0.00371 0.00152 55 2PY -0.10841 -0.00026 -0.03931 0.01168 -0.07794 56 2PZ 0.01862 -0.06475 -0.00214 -0.10904 0.08103 57 3S 1.18193 -0.46578 -0.07525 -2.70759 1.25634 58 3PX 0.48316 0.32966 -0.08892 -0.41641 -0.13480 59 3PY 0.98526 0.22533 0.02267 -1.54041 0.74858 60 3PZ 0.20260 0.05046 -0.01186 -0.05270 -0.20871 61 4XX 0.17444 0.21917 0.03881 -0.36043 0.08269 62 4YY -0.23236 -0.31208 0.10321 0.07227 -0.01492 63 4ZZ 0.10854 0.07274 -0.10238 0.20735 0.01078 64 4XY 0.24460 0.18475 -0.12404 -0.10256 -0.24307 65 4XZ 0.04090 0.05010 -0.06660 0.00006 -0.11303 66 4YZ 0.18071 0.17626 -0.04624 -0.05633 0.06981 67 8 H 1S 0.20486 0.25669 -0.02954 -0.10087 0.07123 68 2S 0.22847 0.13076 0.01144 -0.32785 0.13265 69 9 C 1S -0.02878 0.01041 -0.00137 0.03964 0.00488 70 2S -0.20265 0.03197 -0.03692 0.26119 -0.17659 71 2PX -0.04034 0.03758 -0.00657 0.06890 -0.02003 72 2PY 0.01780 -0.02683 0.00353 0.02150 0.08011 73 2PZ 0.05594 0.02819 -0.00733 -0.06288 0.00308 74 3S 1.56699 -0.13091 0.10463 -2.23578 0.71204 75 3PX 0.03457 0.09358 -0.07399 0.37535 -0.17339 76 3PY -0.42544 0.03934 0.02116 0.42863 0.10890 77 3PZ 0.23704 -0.12501 0.01314 -0.52978 -0.13432 78 4XX -0.11334 0.39947 -0.11323 0.26685 0.02033 79 4YY 0.04740 0.01880 -0.00719 -0.08573 -0.17198 80 4ZZ 0.08154 -0.38878 0.13265 -0.18295 0.23197 81 4XY 0.19858 0.12609 -0.07449 -0.24108 -0.15667 82 4XZ 0.18545 0.08560 -0.06169 0.08952 0.19401 83 4YZ 0.20820 0.03111 -0.02677 -0.28734 -0.10509 84 10 C 1S 0.02877 0.01048 -0.00100 -0.03962 -0.00493 85 2S 0.20252 0.03237 -0.03445 -0.26133 0.17701 86 2PX 0.04034 0.03768 -0.00596 -0.06884 0.02004 87 2PY 0.01776 0.02675 -0.00370 0.02158 0.08042 88 2PZ -0.05583 0.02811 -0.00788 0.06280 -0.00299 89 3S -1.56653 -0.13434 0.08432 2.23591 -0.71135 90 3PX -0.03458 0.09451 -0.07084 -0.37569 0.17269 91 3PY -0.42534 -0.03989 -0.02528 0.42820 0.10862 92 3PZ -0.23686 -0.12617 0.00842 0.52964 0.13425 93 4XX 0.11389 0.39985 -0.11096 -0.26709 -0.01925 94 4YY -0.04747 0.01866 -0.00796 0.08569 0.17109 95 4ZZ -0.08203 -0.38899 0.13112 0.18339 -0.23234 96 4XY 0.19840 -0.12576 0.07657 -0.24063 -0.15668 97 4XZ -0.18560 0.08579 -0.06093 -0.08972 -0.19430 98 4YZ 0.20789 -0.03057 0.02916 -0.28695 -0.10435 99 11 H 1S -0.06392 0.21072 -0.07428 0.05432 -0.27878 100 2S -0.03953 -0.12922 -0.01776 0.00619 -0.07753 101 12 H 1S 0.21128 -0.23805 0.09488 -0.07586 0.00327 102 2S 0.02531 0.05149 0.00463 -0.05049 0.07198 103 13 H 1S 0.06444 0.21070 -0.07375 -0.05475 0.27862 104 2S 0.03941 -0.12931 -0.01773 -0.00649 0.07735 105 14 H 1S -0.21174 -0.23806 0.09410 0.07633 -0.00357 106 2S -0.02530 0.05148 0.00415 0.05066 -0.07148 107 15 C 1S 0.00000 -0.02078 0.00177 -0.00001 -0.00001 108 2S 0.00019 -0.16465 -0.25948 -0.00123 0.00009 109 2PX 0.00004 0.04681 -0.09830 -0.00037 0.00004 110 2PY 0.01186 -0.00002 0.00000 -0.00294 0.00322 111 2PZ -0.00003 0.00919 0.03894 0.00015 -0.00005 112 3S -0.00015 0.59095 0.04883 0.00083 0.00003 113 3PX -0.00025 0.13809 0.11410 0.00065 0.00007 114 3PY -0.02067 -0.00006 -0.00013 0.01965 -0.07507 115 3PZ 0.00011 -0.51263 -0.30108 -0.00155 0.00016 116 4XX -0.00006 0.09974 -0.16111 -0.00055 0.00020 117 4YY -0.00014 0.13358 0.16235 0.00077 0.00000 118 4ZZ 0.00018 -0.25373 0.02107 -0.00013 -0.00019 119 4XY 0.06849 -0.00011 -0.00015 0.02973 0.01237 120 4XZ 0.00021 -0.12092 -0.41604 -0.00175 0.00024 121 4YZ 0.30589 -0.00026 -0.00052 0.18084 0.26811 122 16 C 1S -0.01492 0.00349 0.01788 -0.01592 0.00402 123 2S -0.27118 0.31962 0.13688 -0.31215 -0.15421 124 2PX 0.02199 -0.03501 0.07110 0.03354 0.05165 125 2PY 0.03725 0.14637 0.10792 0.01134 -0.00861 126 2PZ -0.05490 0.06945 -0.01695 -0.03502 -0.07482 127 3S 0.86876 -0.06835 -0.34433 1.37651 0.27173 128 3PX -0.17221 0.29315 0.21455 -0.07647 -0.39883 129 3PY 0.17912 -0.40673 -0.11997 0.43185 0.34114 130 3PZ 0.28339 -0.23851 -0.05607 0.47034 0.22041 131 4XX 0.07150 0.00653 -0.28134 0.07733 0.09080 132 4YY 0.03125 -0.19641 -0.10434 0.01224 -0.01271 133 4ZZ -0.09141 0.16544 0.43053 -0.04986 -0.04895 134 4XY 0.17016 -0.08262 -0.14027 0.15344 0.14750 135 4XZ -0.19324 0.05474 0.02440 0.02662 -0.22287 136 4YZ 0.09547 0.03703 -0.00825 0.13048 0.07112 137 17 C 1S 0.01488 0.00343 0.01774 0.01608 -0.00404 138 2S 0.27061 0.31881 0.13405 0.31387 0.15432 139 2PX -0.02205 -0.03490 0.07143 -0.03301 -0.05159 140 2PY 0.03745 -0.14644 -0.10799 0.01023 -0.00855 141 2PZ 0.05489 0.06932 -0.01736 0.03498 0.07484 142 3S -0.86778 -0.06450 -0.33171 -1.37957 -0.27167 143 3PX 0.17208 0.29259 0.21331 0.07858 0.39856 144 3PY 0.17886 0.40549 0.11548 0.43354 0.34109 145 3PZ -0.28281 -0.23726 -0.05153 -0.47118 -0.22038 146 4XX -0.07142 0.00665 -0.28059 -0.07967 -0.09069 147 4YY -0.03115 -0.19634 -0.10429 -0.01340 0.01275 148 4ZZ 0.09123 0.16531 0.43007 0.05365 0.04870 149 4XY 0.17016 0.08222 0.13934 0.15468 0.14733 150 4XZ 0.19317 0.05453 0.02448 -0.02643 0.22280 151 4YZ 0.09555 -0.03732 0.00732 0.13043 0.07107 152 18 H 1S -0.00008 0.17695 0.00076 0.00012 0.00010 153 2S -0.00003 0.09280 0.15897 0.00067 -0.00012 154 19 H 1S -0.04524 -0.13352 -0.10046 -0.01182 0.03286 155 2S 0.06036 -0.12937 0.02202 0.07221 0.17645 156 20 H 1S 0.04530 -0.13360 -0.10045 0.01073 -0.03284 157 2S -0.06020 -0.12910 0.02298 -0.07218 -0.17644 158 21 H 1S -0.00015 -0.03659 0.21397 0.00081 -0.00013 159 2S 0.00001 -0.19308 -0.14130 -0.00068 0.00013 160 22 O 1S -0.01238 0.00449 -0.00619 -0.00405 -0.01623 161 2S 0.03744 -0.00403 -0.18307 -0.11960 0.13101 162 2PX 0.06412 0.03336 0.06801 -0.03157 0.09271 163 2PY -0.05312 0.03827 0.05812 -0.02353 -0.06828 164 2PZ -0.02205 -0.04147 -0.02284 -0.01178 -0.02141 165 3S 0.28013 -0.04966 0.43551 0.47629 0.11616 166 3PX 0.01116 0.09470 0.00087 0.18784 -0.12780 167 3PY 0.01970 -0.01175 -0.15676 -0.03155 0.01882 168 3PZ -0.11900 0.05846 -0.08938 -0.06483 -0.08307 169 4XX 0.02300 -0.11620 -0.39529 0.04543 -0.02061 170 4YY -0.06192 -0.00210 -0.03018 -0.08253 -0.01003 171 4ZZ 0.02277 0.12402 0.36626 0.01530 0.00312 172 4XY 0.08448 -0.00394 0.07845 0.07111 0.08448 173 4XZ 0.15835 -0.00776 -0.30434 0.16205 0.12853 174 4YZ 0.12146 -0.04192 -0.14753 0.05206 0.12237 175 23 O 1S 0.01238 0.00447 -0.00623 0.00400 0.01623 176 2S -0.03707 -0.00423 -0.18410 0.11812 -0.13088 177 2PX -0.06415 0.03342 0.06782 0.03216 -0.09271 178 2PY -0.05301 -0.03823 -0.05797 -0.02409 -0.06830 179 2PZ 0.02211 -0.04151 -0.02301 0.01154 0.02144 180 3S -0.28090 -0.04846 0.43981 -0.47293 -0.11652 181 3PX -0.01141 0.09507 0.00246 -0.18761 0.12777 182 3PY 0.01950 0.01185 0.15716 -0.03026 0.01873 183 3PZ 0.11910 0.05817 -0.08978 0.06419 0.08306 184 4XX -0.02306 -0.11612 -0.39510 -0.04881 0.02087 185 4YY 0.06199 -0.00229 -0.03081 0.08227 0.00997 186 4ZZ -0.02274 0.12403 0.36646 -0.01216 -0.00336 187 4XY 0.08450 0.00378 -0.07892 0.07049 0.08452 188 4XZ -0.15833 -0.00734 -0.30291 -0.16447 -0.12831 189 4YZ 0.12141 0.04172 0.14723 0.05323 0.12200 156 157 158 159 160 V V V V V Eigenvalues -- 2.31862 2.37242 2.41460 2.44861 2.45990 1 1 C 1S 0.00690 0.00116 0.04138 -0.04639 -0.04084 2 2S 0.03934 0.08577 0.23451 -0.11448 -0.13677 3 2PX -0.00242 0.03654 -0.17540 0.06181 0.05391 4 2PY -0.02355 0.01543 -0.00080 -0.06363 -0.04893 5 2PZ -0.04283 -0.06770 0.20424 -0.03155 -0.03699 6 3S -0.34384 -0.97732 -1.35349 1.45234 1.20445 7 3PX -0.18463 -0.14005 -0.40504 0.23110 0.07854 8 3PY 0.20141 0.25315 0.54556 -0.40311 -0.31209 9 3PZ -0.08063 0.16989 0.13630 0.04472 0.04041 10 4XX 0.38344 0.02004 0.22978 -0.20336 -0.10565 11 4YY -0.00938 -0.27806 0.03622 0.38133 0.18521 12 4ZZ -0.37505 0.17781 -0.21975 -0.19995 -0.10007 13 4XY 0.31162 0.12094 0.19703 -0.27604 -0.14395 14 4XZ -0.27669 0.12376 0.06779 -0.26019 -0.20461 15 4YZ -0.11993 -0.24565 -0.02847 -0.03961 -0.02803 16 2 H 1S 0.03969 0.18852 0.01145 -0.30310 -0.18025 17 2S -0.08632 -0.06093 -0.08236 0.13091 0.07529 18 3 C 1S -0.01384 -0.00046 0.02121 0.02172 0.01320 19 2S -0.19035 -0.19470 0.13259 0.14273 0.00197 20 2PX 0.07008 -0.00133 0.01408 0.00980 -0.00464 21 2PY 0.14399 -0.04807 0.14068 0.00507 0.02419 22 2PZ 0.01740 0.09977 -0.10358 -0.01270 0.03409 23 3S 0.37800 0.42351 -0.31402 -0.75994 -0.56976 24 3PX 0.16672 -0.00419 -0.11291 -0.10217 -0.02957 25 3PY -0.07746 0.10496 0.32856 -0.11508 -0.19338 26 3PZ -0.14604 -0.45757 0.21090 0.39546 0.18440 27 4XX -0.03169 -0.06869 0.25873 0.15987 0.10631 28 4YY 0.23279 -0.08406 -0.17476 0.11151 0.09007 29 4ZZ -0.25388 0.11725 -0.06476 -0.27134 -0.18591 30 4XY 0.18997 -0.00267 0.39754 0.04995 0.07090 31 4XZ -0.36019 0.21545 -0.13229 0.15067 0.12171 32 4YZ -0.02036 -0.24317 0.27175 -0.06901 -0.05047 33 4 H 1S -0.00784 0.15593 -0.08266 0.16561 0.16399 34 2S 0.03332 -0.02836 -0.13023 -0.09797 -0.01885 35 5 C 1S -0.01388 0.00046 -0.02121 0.02175 0.01320 36 2S -0.19121 0.19482 -0.13236 0.14336 0.00327 37 2PX 0.07005 0.00139 -0.01414 0.00982 -0.00451 38 2PY -0.14384 -0.04804 0.14077 -0.00516 -0.02418 39 2PZ 0.01725 -0.09980 0.10349 -0.01300 0.03363 40 3S 0.38357 -0.42358 0.31412 -0.75909 -0.57022 41 3PX 0.16595 0.00414 0.11274 -0.10172 -0.02936 42 3PY 0.08025 0.10473 0.32837 0.11458 0.19356 43 3PZ -0.14945 0.45782 -0.21085 0.39476 0.18544 44 4XX -0.03225 0.06872 -0.25894 0.16005 0.10658 45 4YY 0.23290 0.08416 0.17458 0.11138 0.09019 46 4ZZ -0.25311 -0.11742 0.06518 -0.27145 -0.18658 47 4XY -0.19120 -0.00271 0.39756 -0.04984 -0.07048 48 4XZ -0.35823 -0.21559 0.13245 0.15087 0.12144 49 4YZ 0.01982 -0.24323 0.27185 0.06919 0.05092 50 6 H 1S -0.00711 -0.15602 0.08259 0.16579 0.16407 51 2S 0.03407 0.02826 0.13018 -0.09791 -0.01909 52 7 C 1S 0.00689 -0.00114 -0.04136 -0.04632 -0.04071 53 2S 0.04093 -0.08581 -0.23460 -0.11270 -0.13492 54 2PX -0.00228 -0.03659 0.17539 0.06174 0.05371 55 2PY 0.02386 0.01539 -0.00081 0.06399 0.04938 56 2PZ -0.04336 0.06774 -0.20425 -0.03156 -0.03708 57 3S -0.34773 0.97728 1.35331 1.44780 1.20006 58 3PX -0.18331 0.13991 0.40490 0.23099 0.07845 59 3PY -0.20367 0.25343 0.54564 0.40055 0.30951 60 3PZ -0.07964 -0.16984 -0.13642 0.04447 0.04184 61 4XX 0.38320 -0.01973 -0.23015 -0.20340 -0.10545 62 4YY -0.00974 0.27805 -0.03612 0.38132 0.18523 63 4ZZ -0.37486 -0.17806 0.22005 -0.20021 -0.10040 64 4XY -0.31008 0.12071 0.19708 0.27610 0.14333 65 4XZ -0.27629 -0.12380 -0.06739 -0.26000 -0.20447 66 4YZ 0.11981 -0.24553 -0.02879 0.03960 0.02780 67 8 H 1S 0.03957 -0.18838 -0.01146 -0.30317 -0.18009 68 2S -0.08669 0.06099 0.08236 0.13038 0.07463 69 9 C 1S -0.00993 -0.04396 -0.06539 0.02769 0.01971 70 2S 0.11090 -0.18057 -0.40604 0.12499 0.14344 71 2PX -0.00160 -0.00913 -0.05076 0.04287 0.03786 72 2PY -0.06557 -0.06954 -0.10561 -0.02625 -0.04181 73 2PZ 0.01190 0.04645 0.02776 -0.07781 -0.05027 74 3S 0.08829 1.42398 2.42252 -0.74962 -0.59285 75 3PX -0.12434 -0.47707 -0.45759 0.37615 0.28724 76 3PY 0.04115 -0.52476 -0.55177 -0.08826 -0.04001 77 3PZ -0.02737 0.39690 0.84797 -0.25951 -0.22564 78 4XX 0.18725 -0.02664 0.01772 0.04454 0.05182 79 4YY -0.19236 0.18645 0.25469 0.11346 0.04761 80 4ZZ -0.04033 -0.19239 -0.30049 -0.14115 -0.10856 81 4XY 0.00219 0.41654 -0.17610 0.07118 0.07473 82 4XZ -0.02243 -0.23381 -0.40883 0.33663 0.26527 83 4YZ -0.13145 -0.15130 0.11117 -0.03594 -0.03296 84 10 C 1S -0.00985 0.04396 0.06538 0.02763 0.01958 85 2S 0.11042 0.18045 0.40597 0.12420 0.14270 86 2PX -0.00162 0.00913 0.05074 0.04277 0.03761 87 2PY 0.06511 -0.06953 -0.10564 0.02620 0.04198 88 2PZ 0.01188 -0.04650 -0.02778 -0.07774 -0.05022 89 3S 0.08897 -1.42386 -2.42240 -0.74535 -0.58682 90 3PX -0.12473 0.47686 0.45751 0.37554 0.28487 91 3PY -0.04224 -0.52462 -0.55150 0.08949 0.04151 92 3PZ -0.02876 -0.39713 -0.84810 -0.25873 -0.22569 93 4XX 0.18764 0.02672 -0.01778 0.04508 0.04996 94 4YY -0.19346 -0.18636 -0.25469 0.11331 0.04806 95 4ZZ -0.03921 0.19226 0.30055 -0.14140 -0.10721 96 4XY -0.00140 0.41659 -0.17616 -0.07161 -0.07392 97 4XZ -0.02131 0.23385 0.40875 0.33669 0.26488 98 4YZ 0.13230 -0.15133 0.11088 0.03637 0.03471 99 11 H 1S -0.05917 0.05034 0.15290 0.04300 0.02790 100 2S -0.01970 0.04194 0.03882 0.00953 0.00201 101 12 H 1S -0.03995 0.10069 0.04602 -0.08679 -0.07707 102 2S 0.09404 -0.14565 0.05671 -0.04104 -0.01104 103 13 H 1S -0.06054 -0.05042 -0.15287 0.04279 0.02601 104 2S -0.02008 -0.04195 -0.03882 0.00956 0.00230 105 14 H 1S -0.03993 -0.10059 -0.04594 -0.08629 -0.07844 106 2S 0.09430 0.14568 -0.05677 -0.04100 -0.01077 107 15 C 1S -0.00061 0.00000 0.00000 0.01083 -0.00769 108 2S 0.01231 0.00003 0.00002 -0.07469 -0.05409 109 2PX 0.00232 -0.00001 0.00001 -0.07588 0.00542 110 2PY 0.00000 0.00338 0.03743 0.00002 0.00010 111 2PZ -0.00927 -0.00002 -0.00001 0.01250 0.00981 112 3S -0.01736 -0.00003 0.00005 -0.27355 0.26648 113 3PX 0.04707 -0.00002 0.00000 0.04696 -0.01716 114 3PY 0.00017 -0.00972 0.00778 0.00008 0.00005 115 3PZ 0.09403 0.00009 0.00004 0.08546 -0.16284 116 4XX 0.06670 0.00003 -0.00001 0.29324 -0.46619 117 4YY -0.00072 -0.00003 -0.00001 -0.02661 0.07585 118 4ZZ -0.05714 -0.00002 0.00001 -0.24172 0.40533 119 4XY -0.00005 0.08083 0.05163 0.00015 -0.00016 120 4XZ 0.08229 0.00008 0.00000 0.31881 -0.50254 121 4YZ -0.00076 0.23686 0.05657 0.00017 -0.00025 122 16 C 1S 0.00089 -0.00842 0.00474 0.00018 0.01218 123 2S 0.03945 -0.36746 -0.19127 -0.20405 0.12894 124 2PX 0.01651 0.01831 0.02788 -0.02976 -0.03557 125 2PY -0.00427 0.02376 0.00940 -0.04390 0.06332 126 2PZ -0.00451 -0.08003 -0.06929 -0.02485 0.00150 127 3S -0.05957 1.19226 0.22133 0.17517 -0.29060 128 3PX -0.05198 -0.19460 -0.02651 0.07166 0.09065 129 3PY 0.00488 0.59559 0.14926 0.02062 -0.04027 130 3PZ -0.04736 0.36005 0.08290 0.10526 -0.26507 131 4XX 0.03397 0.12196 0.08441 -0.14916 0.21450 132 4YY 0.02166 0.01839 -0.00079 0.06706 -0.04137 133 4ZZ -0.07712 -0.06537 -0.03464 0.15129 -0.17548 134 4XY 0.03623 0.06440 0.01433 -0.02649 0.02811 135 4XZ 0.00158 -0.09732 -0.02498 -0.08349 0.13353 136 4YZ 0.02084 -0.01515 -0.01857 -0.00597 0.03291 137 17 C 1S 0.00090 0.00842 -0.00475 0.00024 0.01219 138 2S 0.03858 0.36739 0.19121 -0.20299 0.13095 139 2PX 0.01678 -0.01829 -0.02789 -0.02991 -0.03605 140 2PY 0.00430 0.02383 0.00945 0.04405 -0.06362 141 2PZ -0.00485 0.08003 0.06930 -0.02461 0.00196 142 3S -0.05767 -1.19221 -0.22129 0.17032 -0.29346 143 3PX -0.05383 0.19446 0.02646 0.07256 0.09004 144 3PY -0.00658 0.59546 0.14913 -0.01866 0.04001 145 3PZ -0.04623 -0.35980 -0.08282 0.10294 -0.26748 146 4XX 0.03440 -0.12208 -0.08443 -0.14925 0.21451 147 4YY 0.02163 -0.01835 0.00083 0.06692 -0.04090 148 4ZZ -0.07733 0.06546 0.03465 0.15135 -0.17636 149 4XY -0.03712 0.06437 0.01429 0.02637 -0.02666 150 4XZ 0.00057 0.09719 0.02492 -0.08356 0.13340 151 4YZ -0.02132 -0.01514 -0.01858 0.00570 -0.03152 152 18 H 1S 0.02405 0.00001 -0.00002 0.21026 -0.31988 153 2S -0.04660 -0.00005 -0.00003 -0.07599 0.17244 154 19 H 1S 0.00813 0.04328 0.02860 -0.08278 0.05768 155 2S -0.01602 0.13934 0.05023 0.05043 -0.09752 156 20 H 1S 0.00825 -0.04328 -0.02860 -0.08308 0.05820 157 2S -0.01528 -0.13920 -0.05018 0.04978 -0.09776 158 21 H 1S -0.02871 -0.00005 0.00000 -0.16007 0.26474 159 2S 0.06649 0.00004 0.00000 0.15915 -0.19539 160 22 O 1S -0.00182 -0.00997 -0.00039 -0.00026 -0.00145 161 2S 0.00620 0.05963 0.09280 -0.04560 -0.07378 162 2PX 0.00103 0.06186 0.03363 0.03637 -0.04353 163 2PY 0.00545 -0.02895 -0.01158 0.01814 -0.00066 164 2PZ 0.00474 -0.01782 -0.01646 0.01276 -0.04439 165 3S 0.00950 0.20610 -0.11776 0.07792 0.24238 166 3PX 0.01099 -0.02367 -0.06055 -0.19544 0.30261 167 3PY -0.00904 -0.02831 0.04095 -0.07107 -0.04076 168 3PZ -0.01426 -0.07313 0.01738 -0.08140 0.13236 169 4XX 0.08111 0.01606 -0.01831 -0.08823 0.09004 170 4YY -0.00833 -0.03703 -0.02055 -0.00567 0.05425 171 4ZZ -0.08907 -0.00539 0.04702 0.09334 -0.14430 172 4XY -0.02201 0.07596 0.02415 0.19263 -0.25660 173 4XZ 0.04358 0.15726 0.10826 -0.00638 -0.00251 174 4YZ 0.06576 0.12431 0.02258 0.22323 -0.35004 175 23 O 1S -0.00190 0.00997 0.00039 -0.00025 -0.00142 176 2S 0.00675 -0.05958 -0.09272 -0.04548 -0.07428 177 2PX 0.00144 -0.06187 -0.03363 0.03630 -0.04359 178 2PY -0.00509 -0.02894 -0.01157 -0.01816 0.00036 179 2PZ 0.00466 0.01786 0.01648 0.01277 -0.04428 180 3S 0.01026 -0.20629 0.11755 0.07653 0.24218 181 3PX 0.01048 0.02358 0.06051 -0.19590 0.30230 182 3PY 0.00891 -0.02838 0.04086 0.07096 0.04149 183 3PZ -0.01476 0.07309 -0.01741 -0.08121 0.13205 184 4XX 0.08112 -0.01616 0.01829 -0.08843 0.09013 185 4YY -0.00844 0.03702 0.02054 -0.00548 0.05453 186 4ZZ -0.08910 0.00550 -0.04698 0.09345 -0.14462 187 4XY 0.02149 0.07587 0.02415 -0.19256 0.25676 188 4XZ 0.04427 -0.15727 -0.10825 -0.00682 -0.00296 189 4YZ -0.06643 0.12421 0.02259 -0.22311 0.34920 161 162 163 164 165 V V V V V Eigenvalues -- 2.46403 2.48231 2.51090 2.55031 2.59075 1 1 C 1S -0.02508 0.01473 0.05073 -0.00066 -0.01786 2 2S -0.37429 0.05474 1.35947 -0.30944 -0.07789 3 2PX 0.05353 0.00854 -0.04872 -0.04029 0.01669 4 2PY 0.08983 0.03620 -0.26538 0.08186 -0.01826 5 2PZ 0.00644 -0.03258 0.05697 0.01844 0.04291 6 3S 0.92259 -0.29442 -3.35868 0.33535 0.42623 7 3PX 0.05919 0.22932 -0.14476 -0.10546 0.00030 8 3PY -0.57262 -0.20833 1.97219 -0.28108 -0.26109 9 3PZ -0.38476 -0.01377 -0.07878 0.27511 -0.01282 10 4XX -0.05096 -0.00698 -0.02807 0.05660 -0.01797 11 4YY 0.01498 0.01974 -0.02848 -0.02538 -0.16621 12 4ZZ 0.06315 -0.00096 -0.22481 0.06607 0.19160 13 4XY -0.14991 -0.02454 -0.04544 0.11444 0.04495 14 4XZ -0.03732 -0.03441 0.07064 0.01864 -0.11923 15 4YZ -0.02557 -0.00002 -0.02002 -0.01543 -0.05942 16 2 H 1S -0.03212 0.07600 -0.08032 0.04839 0.08544 17 2S 0.14728 0.08410 -0.41559 0.09983 0.05689 18 3 C 1S -0.00595 -0.01120 0.03361 -0.00078 0.00611 19 2S -0.26034 -0.07162 0.50570 0.00684 -0.26924 20 2PX -0.02304 0.02243 0.01188 0.00400 0.01093 21 2PY -0.00810 -0.02991 0.09939 -0.01654 -0.04621 22 2PZ 0.08620 0.00319 -0.19658 0.02261 0.13503 23 3S 0.18588 0.24942 0.15430 -0.34923 -0.00044 24 3PX -0.04586 -0.14505 0.34433 -0.04173 -0.09651 25 3PY 0.07792 0.15951 0.42977 -0.09099 -0.02891 26 3PZ -0.23458 -0.03375 -0.35032 0.25983 0.00322 27 4XX -0.09227 -0.09033 0.25636 -0.02144 0.06732 28 4YY -0.00095 0.03977 -0.15246 0.02369 0.00971 29 4ZZ 0.15139 0.04448 -0.15501 -0.01754 0.00485 30 4XY 0.06408 -0.00806 -0.02009 0.01093 -0.00502 31 4XZ 0.02344 -0.05512 0.14286 -0.05765 0.03968 32 4YZ 0.08443 -0.01310 -0.04088 -0.05363 0.09425 33 4 H 1S -0.04789 -0.08392 0.14969 0.00695 -0.03566 34 2S 0.05820 -0.05805 0.00372 -0.04992 -0.00684 35 5 C 1S 0.00590 0.01121 -0.03358 0.00077 0.00612 36 2S 0.26035 0.07170 -0.50542 -0.00679 -0.26884 37 2PX 0.02308 -0.02242 -0.01184 -0.00400 0.01091 38 2PY -0.00800 -0.02994 0.09940 -0.01659 0.04620 39 2PZ -0.08636 -0.00322 0.19656 -0.02271 0.13492 40 3S -0.18334 -0.24998 -0.15516 0.34945 -0.00030 41 3PX 0.04601 0.14503 -0.34475 0.04179 -0.09620 42 3PY 0.07700 0.15968 0.42964 -0.09099 0.02889 43 3PZ 0.23378 0.03395 0.35098 -0.25993 0.00313 44 4XX 0.09182 0.09042 -0.25616 0.02137 0.06735 45 4YY 0.00058 -0.03973 0.15255 -0.02365 0.00979 46 4ZZ -0.15061 -0.04461 0.15470 0.01757 0.00468 47 4XY 0.06437 -0.00811 -0.02022 0.01093 0.00517 48 4XZ -0.02403 0.05518 -0.14260 0.05767 0.03974 49 4YZ 0.08428 -0.01297 -0.04088 -0.05353 -0.09423 50 6 H 1S 0.04720 0.08408 -0.14954 -0.00694 -0.03559 51 2S -0.05813 0.05804 -0.00394 0.04992 -0.00678 52 7 C 1S 0.02526 -0.01476 -0.05079 0.00068 -0.01783 53 2S 0.37475 -0.05501 -1.35955 0.30956 -0.07722 54 2PX -0.05379 -0.00847 0.04890 0.04026 0.01668 55 2PY 0.08960 0.03619 -0.26526 0.08182 0.01843 56 2PZ -0.00627 0.03252 -0.05701 -0.01848 0.04295 57 3S -0.92755 0.29548 3.36059 -0.33604 0.42468 58 3PX -0.05937 -0.22931 0.14499 0.10545 0.00012 59 3PY -0.57405 -0.20809 1.97281 -0.28112 0.25991 60 3PZ 0.38430 0.01382 0.07887 -0.27512 -0.01286 61 4XX 0.05156 0.00692 0.02770 -0.05666 -0.01797 62 4YY -0.01579 -0.01951 0.02907 0.02555 -0.16627 63 4ZZ -0.06280 0.00084 0.22458 -0.06619 0.19151 64 4XY -0.15054 -0.02446 -0.04502 0.11447 -0.04489 65 4XZ 0.03812 0.03427 -0.07111 -0.01846 -0.11919 66 4YZ -0.02569 -0.00007 -0.02010 -0.01547 0.05930 67 8 H 1S 0.03288 -0.07618 0.07986 -0.04844 0.08535 68 2S -0.14762 -0.08407 0.41587 -0.09974 0.05661 69 9 C 1S 0.03937 0.01891 -0.05938 -0.02279 0.01117 70 2S 0.22485 0.11904 -0.62886 -0.30936 0.06260 71 2PX 0.03928 -0.02036 -0.08223 0.08465 0.02797 72 2PY 0.04885 0.02422 0.01848 -0.03709 -0.04625 73 2PZ -0.01612 -0.00555 0.04551 0.00684 -0.02313 74 3S -1.61555 -0.64053 3.58791 0.85109 -0.27586 75 3PX 0.67795 0.25345 -0.36201 -0.79659 0.14056 76 3PY 0.41743 0.32809 -0.95444 -0.26323 0.01741 77 3PZ -0.00493 -0.00349 0.90801 -0.27202 -0.08409 78 4XX 0.49424 0.11650 0.24171 -0.31527 -0.01618 79 4YY -0.14934 -0.08564 0.00074 0.11141 -0.01321 80 4ZZ -0.33097 -0.01896 -0.14397 0.26098 0.04190 81 4XY 0.18536 -0.02830 0.21207 -0.05995 0.06254 82 4XZ 0.11185 0.01613 0.02144 -0.13515 0.05704 83 4YZ 0.37742 0.05184 -0.18170 -0.13093 -0.01908 84 10 C 1S -0.03945 -0.01889 0.05943 0.02278 0.01112 85 2S -0.22551 -0.11891 0.62912 0.30928 0.06218 86 2PX -0.03942 0.02036 0.08232 -0.08467 0.02793 87 2PY 0.04864 0.02426 0.01857 -0.03714 0.04630 88 2PZ 0.01634 0.00551 -0.04563 -0.00681 -0.02310 89 3S 1.61790 0.64006 -3.58929 -0.85073 -0.27347 90 3PX -0.67920 -0.25316 0.36256 0.79650 0.14029 91 3PY 0.41732 0.32807 -0.95396 -0.26331 -0.01655 92 3PZ 0.00612 0.00349 -0.90880 0.27190 -0.08373 93 4XX -0.49454 -0.11651 -0.24166 0.31533 -0.01617 94 4YY 0.14899 0.08567 -0.00049 -0.11133 -0.01307 95 4ZZ 0.33170 0.01893 0.14365 -0.26111 0.04180 96 4XY 0.18575 -0.02833 0.21186 -0.05992 -0.06264 97 4XZ -0.11275 -0.01590 -0.02076 0.13493 0.05705 98 4YZ 0.37719 0.05185 -0.18176 -0.13086 0.01927 99 11 H 1S 0.45603 0.09647 -0.08305 -0.31403 0.00660 100 2S -0.06302 -0.04375 0.06270 -0.05507 -0.01005 101 12 H 1S 0.33656 0.05008 0.39255 -0.27403 -0.02149 102 2S -0.01502 0.07685 0.07857 -0.18960 -0.00031 103 13 H 1S -0.45617 -0.09643 0.08318 0.31401 0.00649 104 2S 0.06308 0.04376 -0.06274 0.05505 -0.01006 105 14 H 1S -0.33618 -0.05013 -0.39271 0.27404 -0.02135 106 2S 0.01508 -0.07691 -0.07861 0.18960 -0.00027 107 15 C 1S 0.00001 -0.00002 0.00003 0.00001 0.06992 108 2S 0.00015 0.00004 -0.00012 0.00000 -0.52150 109 2PX 0.00006 0.00009 -0.00018 0.00000 -0.55459 110 2PY 0.03668 0.03967 -0.07818 -0.03360 0.00017 111 2PZ -0.00004 -0.00003 0.00010 0.00003 0.23142 112 3S -0.00037 0.00054 -0.00084 -0.00013 -2.02847 113 3PX 0.00015 0.00010 -0.00020 0.00002 -0.79014 114 3PY 0.01436 0.01436 -0.18230 -0.15538 0.00004 115 3PZ 0.00035 -0.00007 0.00008 0.00004 0.12584 116 4XX 0.00113 -0.00025 0.00011 0.00011 -0.23396 117 4YY -0.00013 0.00012 -0.00002 0.00002 0.04868 118 4ZZ -0.00104 0.00008 -0.00001 -0.00011 0.36154 119 4XY -0.08037 0.03101 -0.23902 -0.26912 0.00004 120 4XZ 0.00112 -0.00027 0.00031 0.00014 0.43903 121 4YZ -0.14733 0.03253 -0.17306 -0.22881 0.00001 122 16 C 1S -0.00214 -0.01720 0.04823 0.00493 0.03520 123 2S -0.31544 0.27883 0.86428 -0.23796 0.02479 124 2PX 0.08214 -0.05430 -0.10795 -0.02428 0.21289 125 2PY -0.04998 0.15657 -0.11635 -0.15370 0.14409 126 2PZ -0.07603 0.03847 0.18669 0.02759 -0.07890 127 3S 0.49849 0.66914 -3.60622 -0.15333 -0.72390 128 3PX 0.00108 -0.79629 0.37051 0.77088 0.38362 129 3PY -0.06774 0.67610 -1.46011 -0.33615 -0.20790 130 3PZ 0.48486 0.08941 -1.56893 -0.42230 -0.54754 131 4XX 0.04144 0.38393 -0.05058 0.24728 -0.08913 132 4YY -0.08085 0.23522 -0.13793 -0.23372 0.08994 133 4ZZ 0.10117 -0.66181 0.04057 0.00388 0.04264 134 4XY 0.24091 -0.17450 -0.00337 0.43038 0.05005 135 4XZ 0.05352 0.05108 -0.13008 0.07097 0.38292 136 4YZ 0.27285 0.03701 0.05456 0.38525 -0.02217 137 17 C 1S 0.00209 0.01720 -0.04822 -0.00493 0.03525 138 2S 0.31500 -0.27856 -0.86489 0.23772 0.02532 139 2PX -0.08199 0.05419 0.10800 0.02427 0.21272 140 2PY -0.04969 0.15656 -0.11628 -0.15363 -0.14384 141 2PZ 0.07603 -0.03841 -0.18681 -0.02762 -0.07869 142 3S -0.49733 -0.66924 3.60656 0.15357 -0.72629 143 3PX -0.00166 0.79634 -0.37017 -0.77082 0.38405 144 3PY -0.06791 0.67618 -1.46024 -0.33614 0.20925 145 3PZ -0.48361 -0.08951 1.56886 0.42231 -0.54860 146 4XX -0.04241 -0.38387 0.05046 -0.24727 -0.08912 147 4YY 0.08094 -0.23528 0.13815 0.23376 0.08952 148 4ZZ -0.10032 0.66175 -0.04047 -0.00388 0.04293 149 4XY 0.24105 -0.17453 -0.00336 0.43039 -0.05007 150 4XZ -0.05418 -0.05114 0.13028 -0.07092 0.38278 151 4YZ 0.27305 0.03684 0.05465 0.38536 0.02223 152 18 H 1S 0.00077 -0.00015 0.00014 0.00009 0.09882 153 2S -0.00043 0.00001 0.00004 -0.00002 0.16895 154 19 H 1S -0.06762 0.21985 -0.12559 -0.21419 0.04143 155 2S 0.04561 0.13725 -0.45844 -0.20318 -0.21069 156 20 H 1S 0.06740 -0.21999 0.12560 0.21425 0.04127 157 2S -0.04512 -0.13722 0.45832 0.20305 -0.21113 158 21 H 1S -0.00060 0.00015 -0.00008 -0.00003 -0.05143 159 2S 0.00044 -0.00014 0.00012 0.00006 0.09253 160 22 O 1S -0.00432 -0.00644 0.00305 -0.00867 -0.05992 161 2S 0.05263 -0.12568 0.01309 0.09590 -0.88773 162 2PX 0.00560 0.01809 -0.02184 0.00400 0.02166 163 2PY -0.04874 0.04544 0.02105 -0.04007 0.08840 164 2PZ -0.00567 0.07363 0.00260 -0.02449 -0.01888 165 3S 0.14199 0.46112 -0.69188 -0.28284 2.91834 166 3PX 0.07642 -0.06068 -0.31802 -0.14788 0.12626 167 3PY 0.11250 -0.20564 -0.01325 0.04840 -1.22935 168 3PZ 0.02241 -0.34430 0.10308 0.12668 -0.15663 169 4XX -0.08782 -0.43104 -0.12594 -0.24940 -0.20952 170 4YY -0.04331 0.03494 0.15351 0.01673 0.38884 171 4ZZ 0.11229 0.33024 0.01570 0.20946 -0.45708 172 4XY 0.01683 -0.01580 -0.06750 0.04738 0.07667 173 4XZ 0.03053 -0.14826 -0.32960 -0.17565 -0.29671 174 4YZ -0.16064 0.30289 -0.06330 -0.16858 0.11753 175 23 O 1S 0.00435 0.00646 -0.00308 0.00866 -0.05993 176 2S -0.05216 0.12589 -0.01361 -0.09594 -0.88798 177 2PX -0.00540 -0.01811 0.02191 -0.00395 0.02164 178 2PY -0.04874 0.04545 0.02098 -0.04009 -0.08841 179 2PZ 0.00586 -0.07368 -0.00259 0.02451 -0.01891 180 3S -0.14364 -0.46178 0.69352 0.28295 2.91866 181 3PX -0.07776 0.06098 0.31778 0.14775 0.12607 182 3PY 0.11209 -0.20592 -0.01258 0.04848 1.22965 183 3PZ -0.02300 0.34444 -0.10331 -0.12681 -0.15655 184 4XX 0.08747 0.43105 0.12581 0.24940 -0.20947 185 4YY 0.04298 -0.03489 -0.15333 -0.01670 0.38904 186 4ZZ -0.11152 -0.33018 -0.01594 -0.20954 -0.45730 187 4XY 0.01569 -0.01549 -0.06781 0.04730 -0.07675 188 4XZ -0.03045 0.14839 0.32943 0.17565 -0.29705 189 4YZ -0.16225 0.30315 -0.06364 -0.16878 -0.11748 166 167 168 169 170 V V V V V Eigenvalues -- 2.63365 2.64877 2.67413 2.69191 2.70154 1 1 C 1S -0.05413 -0.05193 -0.02392 0.00081 -0.03853 2 2S 0.04557 -0.62933 -0.08573 -0.04801 -0.13536 3 2PX -0.00929 -0.04058 -0.03451 0.13809 0.04862 4 2PY -0.15266 0.03801 -0.05988 0.07926 -0.04813 5 2PZ 0.18914 0.17893 0.15330 -0.29824 -0.10045 6 3S 1.38337 3.38514 1.14500 -0.30797 0.97596 7 3PX 0.05248 0.08680 0.27485 0.47218 0.25896 8 3PY -0.60177 -1.77729 -0.46417 0.09722 -0.30827 9 3PZ 0.30099 0.49033 0.16010 -0.94192 -0.14639 10 4XX -0.18385 -0.23223 -0.17969 0.30639 0.17229 11 4YY -0.40609 0.20150 0.06919 -0.24846 -0.04777 12 4ZZ 0.51747 0.11911 0.19381 -0.12379 -0.13596 13 4XY 0.06519 -0.01231 -0.20387 -0.24666 -0.02798 14 4XZ -0.49756 -0.14813 0.13545 -0.23659 -0.36098 15 4YZ -0.21698 -0.23652 -0.02093 0.64356 0.00358 16 2 H 1S 0.21219 -0.07823 -0.05440 0.12661 0.00985 17 2S 0.01095 0.32950 0.18036 -0.07067 0.05849 18 3 C 1S 0.03416 0.09825 0.01677 -0.02484 -0.03170 19 2S 0.01163 0.30065 0.03275 0.09108 0.02915 20 2PX -0.05888 -0.02230 -0.02891 0.07515 0.00745 21 2PY -0.28016 0.22336 -0.07157 0.04775 -0.26000 22 2PZ 0.31087 0.14280 0.04411 -0.24035 0.02440 23 3S -0.97808 -5.02890 -0.68742 1.02063 0.61385 24 3PX -0.11734 -0.58152 -0.31136 0.10586 -0.14408 25 3PY -0.03653 1.51072 -0.19706 0.40715 -0.46334 26 3PZ 0.54200 1.79963 0.53134 -0.46995 0.13280 27 4XX 0.27210 0.60352 0.01145 -0.11510 -0.16621 28 4YY -0.12362 -0.52913 0.12810 -0.21195 0.48000 29 4ZZ -0.17616 -0.09101 -0.07248 0.44499 -0.32393 30 4XY -0.06295 0.11794 -0.26703 0.07475 0.30697 31 4XZ -0.01320 0.27534 0.31282 -0.26527 -0.09511 32 4YZ 0.38470 -0.21225 0.24053 -0.16990 -0.00809 33 4 H 1S -0.10214 0.23671 -0.04231 -0.12054 0.05025 34 2S -0.06389 -0.54343 -0.05491 0.11282 -0.04522 35 5 C 1S 0.03413 -0.09827 -0.01677 -0.02484 0.03169 36 2S 0.01144 -0.30066 -0.03275 0.09108 -0.02904 37 2PX -0.05896 0.02227 0.02894 0.07514 -0.00736 38 2PY 0.28029 0.22327 -0.07138 -0.04740 -0.25999 39 2PZ 0.31091 -0.14288 -0.04410 -0.24025 -0.02458 40 3S -0.97633 5.02953 0.68784 1.02034 -0.61343 41 3PX -0.11741 0.58141 0.31144 0.10546 0.14419 42 3PY 0.03731 1.51111 -0.19729 -0.40649 -0.46359 43 3PZ 0.54160 -1.79977 -0.53156 -0.46932 -0.13303 44 4XX 0.27177 -0.60367 -0.01128 -0.11513 0.16606 45 4YY -0.12313 0.52925 -0.12859 -0.21149 -0.48005 46 4ZZ -0.17625 0.09105 0.07294 0.44466 0.32421 47 4XY 0.06338 0.11770 -0.26697 -0.07471 0.30707 48 4XZ -0.01286 -0.27536 -0.31320 -0.26505 0.09497 49 4YZ -0.38489 -0.21209 0.24031 0.16948 -0.00815 50 6 H 1S -0.10223 -0.23670 0.04210 -0.12053 -0.05036 51 2S -0.06370 0.54353 0.05504 0.11271 0.04527 52 7 C 1S -0.05414 0.05196 0.02388 0.00075 0.03852 53 2S 0.04571 0.62946 0.08577 -0.04823 0.13537 54 2PX -0.00932 0.04057 0.03465 0.13809 -0.04851 55 2PY 0.15270 0.03800 -0.05983 -0.07909 -0.04818 56 2PZ 0.18916 -0.17900 -0.15351 -0.29817 0.10025 57 3S 1.38320 -3.38635 -1.14446 -0.30596 -0.97587 58 3PX 0.05259 -0.08653 -0.27410 0.47262 -0.25839 59 3PY 0.60150 -1.77783 -0.46390 -0.09620 -0.30814 60 3PZ 0.30094 -0.49064 -0.16085 -0.94182 0.14586 61 4XX -0.18392 0.23234 0.17991 0.30617 -0.17201 62 4YY -0.40616 -0.20140 -0.06993 -0.24817 0.04750 63 4ZZ 0.51763 -0.11932 -0.19346 -0.12379 0.13588 64 4XY -0.06490 -0.01225 -0.20353 0.24701 -0.02784 65 4XZ -0.49739 0.14841 -0.13611 -0.23657 0.36067 66 4YZ 0.21666 -0.23659 -0.02145 -0.64358 0.00324 67 8 H 1S 0.21216 0.07823 0.05476 0.12657 -0.00969 68 2S 0.01097 -0.32967 -0.18046 -0.07041 -0.05848 69 9 C 1S 0.02391 0.03328 -0.04112 0.03999 0.00903 70 2S -0.03245 0.11076 0.09433 -0.08824 -0.10456 71 2PX 0.09884 0.07549 0.02237 0.13927 0.11334 72 2PY -0.10491 0.03646 -0.20045 -0.05901 -0.08090 73 2PZ -0.10331 -0.06901 -0.00134 -0.13510 -0.07869 74 3S -0.42232 -1.90254 0.33645 -0.74449 -0.19550 75 3PX 0.21712 0.22283 0.09268 0.26652 0.00351 76 3PY 0.01100 0.55356 -0.58783 -0.23334 -0.51649 77 3PZ -0.14155 -0.36524 -0.32626 -0.26525 -0.41987 78 4XX -0.03596 -0.00305 -0.40776 -0.04993 -0.02437 79 4YY -0.03393 -0.12054 0.64051 0.13710 0.21853 80 4ZZ 0.14062 0.16702 -0.38147 -0.00608 -0.12927 81 4XY 0.17695 -0.07118 -0.09526 0.16359 0.20610 82 4XZ 0.16103 -0.00164 0.01998 0.31303 0.23002 83 4YZ -0.12557 0.05702 0.16673 -0.19239 -0.27280 84 10 C 1S 0.02388 -0.03330 0.04118 0.03994 -0.00899 85 2S -0.03230 -0.11083 -0.09451 -0.08826 0.10443 86 2PX 0.09879 -0.07555 -0.02214 0.13934 -0.11317 87 2PY 0.10509 0.03637 -0.20032 0.05935 -0.08086 88 2PZ -0.10329 0.06908 0.00105 -0.13519 0.07855 89 3S -0.42198 1.90311 -0.33753 -0.74408 0.19487 90 3PX 0.21722 -0.22301 -0.09221 0.26656 -0.00315 91 3PY -0.01045 0.55345 -0.58767 0.23454 -0.51645 92 3PZ -0.14176 0.36570 0.32571 -0.26583 0.41946 93 4XX -0.03602 0.00303 0.40770 -0.05018 0.02425 94 4YY -0.03356 0.12047 -0.64045 0.13788 -0.21826 95 4ZZ 0.14017 -0.16697 0.38165 -0.00672 0.12923 96 4XY -0.17689 -0.07109 -0.09549 -0.16371 0.20595 97 4XZ 0.16108 0.00145 -0.01957 0.31315 -0.22963 98 4YZ 0.12555 0.05710 0.16671 0.19251 -0.27277 99 11 H 1S -0.06015 0.00912 0.10633 -0.05588 -0.09892 100 2S 0.05515 0.06573 -0.07640 -0.01116 0.02807 101 12 H 1S -0.04857 -0.11853 -0.13754 -0.01472 0.01252 102 2S -0.02622 -0.00975 0.01625 0.00725 -0.16677 103 13 H 1S -0.06002 -0.00915 -0.10644 -0.05579 0.09886 104 2S 0.05511 -0.06568 0.07643 -0.01117 -0.02809 105 14 H 1S -0.04860 0.11855 0.13749 -0.01481 -0.01256 106 2S -0.02622 0.00973 -0.01624 0.00719 0.16676 107 15 C 1S -0.01810 -0.00002 0.00000 0.00095 -0.00002 108 2S 0.09343 -0.00005 0.00005 0.00624 -0.00003 109 2PX 0.13553 0.00004 0.00005 -0.00709 0.00002 110 2PY -0.00007 0.20411 -0.03179 -0.00003 0.25206 111 2PZ -0.06321 -0.00002 -0.00001 0.00808 0.00000 112 3S 0.55570 0.00042 0.00014 0.01252 0.00029 113 3PX 0.27080 0.00020 0.00004 -0.04983 0.00007 114 3PY -0.00007 0.27701 0.03392 -0.00011 0.31132 115 3PZ -0.05894 0.00003 -0.00003 -0.00054 -0.00003 116 4XX 0.13496 0.00005 0.00003 -0.04573 -0.00003 117 4YY -0.07110 0.00003 0.00000 0.02745 0.00009 118 4ZZ -0.08704 -0.00011 -0.00005 -0.01001 -0.00013 119 4XY -0.00006 0.24073 -0.02579 -0.00007 0.30074 120 4XZ -0.13205 -0.00002 0.00000 0.02863 0.00003 121 4YZ 0.00002 -0.18567 -0.04119 0.00007 -0.17844 122 16 C 1S -0.00053 -0.02799 -0.03239 -0.00363 -0.03669 123 2S -0.09762 -0.06968 0.02602 0.00391 -0.13799 124 2PX -0.07292 0.06515 -0.05222 -0.04973 0.04103 125 2PY -0.01537 0.16734 0.13822 -0.02836 0.24570 126 2PZ -0.02388 -0.00986 0.04918 0.04012 -0.03651 127 3S 0.17557 0.88755 1.13296 0.11389 1.35882 128 3PX -0.05828 0.31559 -0.02501 -0.06622 0.21482 129 3PY 0.01131 0.39799 0.47814 -0.00628 0.74118 130 3PZ 0.13985 -0.01748 0.06112 0.04129 0.13480 131 4XX 0.00124 -0.15783 -0.14296 0.01830 -0.28334 132 4YY 0.00497 0.30290 0.26160 -0.00756 0.47766 133 4ZZ 0.04357 -0.14321 -0.14212 0.01159 -0.14485 134 4XY -0.04980 -0.00772 0.01434 0.04384 0.04213 135 4XZ -0.12449 0.13186 -0.07364 -0.05762 0.03473 136 4YZ 0.03508 0.07077 0.13429 -0.03448 0.16966 137 17 C 1S -0.00056 0.02798 0.03239 -0.00371 0.03668 138 2S -0.09774 0.06971 -0.02612 0.00379 0.13788 139 2PX -0.07291 -0.06516 0.05214 -0.04981 -0.04112 140 2PY 0.01513 0.16733 0.13827 0.02802 0.24576 141 2PZ -0.02393 0.00986 -0.04916 0.04017 0.03658 142 3S 0.17691 -0.88738 -1.13263 0.11705 -1.35846 143 3PX -0.05841 -0.31560 0.02494 -0.06639 -0.21482 144 3PY -0.01202 0.39810 0.47819 0.00472 0.74127 145 3PZ 0.14016 0.01762 -0.06088 0.04182 -0.13460 146 4XX 0.00092 0.15780 0.14295 0.01796 0.28336 147 4YY 0.00542 -0.30296 -0.26161 -0.00691 -0.47767 148 4ZZ 0.04347 0.14323 0.14218 0.01128 0.14489 149 4XY 0.04990 -0.00768 0.01432 -0.04388 0.04209 150 4XZ -0.12451 -0.13191 0.07351 -0.05776 -0.03483 151 4YZ -0.03518 0.07069 0.13423 0.03416 0.16959 152 18 H 1S -0.02423 0.00000 0.00001 0.00767 0.00004 153 2S -0.03171 -0.00006 -0.00002 -0.01820 -0.00005 154 19 H 1S -0.07151 -0.06431 -0.11101 0.00700 -0.13250 155 2S 0.09408 -0.03089 0.02668 -0.02268 0.14497 156 20 H 1S -0.07159 0.06424 0.11093 0.00679 0.13241 157 2S 0.09426 0.03091 -0.02662 -0.02236 -0.14496 158 21 H 1S -0.00399 -0.00001 -0.00001 0.00065 -0.00001 159 2S 0.00093 0.00003 -0.00002 -0.03059 -0.00003 160 22 O 1S 0.01340 0.02871 0.00078 0.00860 0.01841 161 2S 0.22193 0.12042 -0.13259 0.02299 0.17835 162 2PX -0.00281 -0.04673 -0.03852 -0.01587 -0.03133 163 2PY -0.02109 0.02668 0.01905 -0.00303 0.01284 164 2PZ -0.00247 -0.00462 0.01574 0.00281 0.01090 165 3S -0.73310 -0.60876 0.29416 -0.16380 -0.55922 166 3PX -0.03771 0.14279 0.14029 -0.05271 0.18047 167 3PY 0.31239 0.21029 -0.11302 0.03611 0.24473 168 3PZ 0.03288 0.08088 -0.06894 0.06914 0.02554 169 4XX 0.07716 0.03784 0.00161 -0.03454 0.04857 170 4YY -0.15833 -0.09898 0.00950 0.07968 -0.15041 171 4ZZ 0.14216 0.17427 -0.00750 -0.00099 0.11916 172 4XY -0.00323 -0.10296 -0.03266 0.04736 -0.12646 173 4XZ 0.02765 0.10521 -0.07219 0.08335 0.09623 174 4YZ -0.02036 -0.05614 -0.00448 -0.02035 -0.04156 175 23 O 1S 0.01341 -0.02870 -0.00076 0.00860 -0.01839 176 2S 0.22196 -0.12013 0.13273 0.02284 -0.17812 177 2PX -0.00286 0.04673 0.03850 -0.01593 0.03131 178 2PY 0.02107 0.02672 0.01906 0.00298 0.01289 179 2PZ -0.00244 0.00463 -0.01575 0.00284 -0.01091 180 3S -0.73321 0.60793 -0.29480 -0.16334 0.55846 181 3PX -0.03751 -0.14284 -0.14037 -0.05235 -0.18055 182 3PY -0.31250 0.20998 -0.11324 -0.03594 0.24448 183 3PZ 0.03283 -0.08094 0.06904 0.06899 -0.02544 184 4XX 0.07726 -0.03776 -0.00159 -0.03453 -0.04857 185 4YY -0.15843 0.09886 -0.00952 0.07964 0.15044 186 4ZZ 0.14215 -0.17414 0.00760 -0.00097 -0.11903 187 4XY 0.00332 -0.10295 -0.03269 -0.04721 -0.12648 188 4XZ 0.02776 -0.10521 0.07229 0.08328 -0.09609 189 4YZ 0.02037 -0.05618 -0.00448 0.02035 -0.04157 171 172 173 174 175 V V V V V Eigenvalues -- 2.75482 2.76747 2.80348 2.88872 2.89682 1 1 C 1S 0.06134 -0.00199 0.03634 -0.00862 -0.00692 2 2S 0.71410 -0.02003 0.69376 -0.23910 -0.03731 3 2PX -0.09114 0.01409 -0.01626 -0.00756 0.00015 4 2PY 0.00835 0.02068 -0.09560 0.01205 0.01430 5 2PZ -0.07777 -0.05731 0.03392 0.06619 -0.02127 6 3S -3.70867 -0.05230 -1.82347 0.73459 0.16357 7 3PX -0.30052 0.05166 0.25758 -0.09295 0.08972 8 3PY 1.68508 0.06026 0.93281 -0.35543 -0.07925 9 3PZ -0.04696 -0.21200 -0.13357 0.13835 -0.23603 10 4XX 0.04679 0.05633 -0.13146 0.00878 0.02633 11 4YY -0.18328 -0.01418 -0.00460 0.03821 -0.02720 12 4ZZ -0.07063 -0.06634 -0.01637 0.06536 -0.01435 13 4XY 0.15340 -0.04126 -0.13467 0.04442 -0.03994 14 4XZ 0.37394 0.02758 0.04935 -0.01290 -0.01002 15 4YZ 0.12627 0.08865 0.02991 -0.09269 0.06256 16 2 H 1S 0.12087 -0.01521 -0.00916 -0.01742 0.00381 17 2S -0.40284 -0.00154 -0.13151 0.09001 0.03003 18 3 C 1S -0.04008 -0.00684 0.00404 0.00279 -0.00579 19 2S -0.23152 -0.07711 0.23595 -0.02899 0.00815 20 2PX 0.01058 0.01547 -0.00220 -0.01026 -0.00749 21 2PY 0.10284 0.04751 -0.00634 -0.06862 0.00494 22 2PZ -0.13161 -0.04107 -0.08865 0.06092 -0.01963 23 3S 2.98412 0.29228 0.55100 -0.35798 0.15493 24 3PX 0.51780 0.01627 0.20634 -0.09574 0.01471 25 3PY -0.56382 0.02855 0.05685 -0.11422 0.07369 26 3PZ -1.49584 -0.16271 -0.29014 0.30976 -0.06476 27 4XX -0.19120 -0.03673 -0.04940 0.01628 -0.01646 28 4YY -0.14176 0.00689 0.04343 0.10187 -0.02425 29 4ZZ 0.31657 0.07786 -0.04153 -0.10128 0.03060 30 4XY -0.17735 0.01888 -0.14252 0.00263 0.00839 31 4XZ -0.08871 -0.00781 0.02211 0.02962 0.00256 32 4YZ 0.04731 -0.05948 0.03049 0.04488 -0.02853 33 4 H 1S -0.10420 0.00496 -0.00496 0.00116 -0.00084 34 2S 0.36860 0.02765 0.07109 -0.05301 0.00990 35 5 C 1S 0.04009 -0.00683 -0.00404 -0.00285 -0.00576 36 2S 0.23169 -0.07713 -0.23593 0.02905 0.00790 37 2PX -0.01061 0.01548 0.00218 0.01020 -0.00761 38 2PY 0.10292 -0.04760 -0.00628 -0.06866 -0.00415 39 2PZ 0.13167 -0.04108 0.08872 -0.06115 -0.01897 40 3S -2.98458 0.29186 -0.55125 0.35973 0.15112 41 3PX -0.51781 0.01635 -0.20643 0.09593 0.01371 42 3PY -0.56422 -0.02860 0.05678 -0.11496 -0.07218 43 3PZ 1.49606 -0.16268 0.29031 -0.31050 -0.06127 44 4XX 0.19132 -0.03664 0.04949 -0.01646 -0.01629 45 4YY 0.14162 0.00668 -0.04349 -0.10213 -0.02309 46 4ZZ -0.31665 0.07797 0.04144 0.10165 0.02943 47 4XY -0.17733 -0.01891 -0.14249 0.00257 -0.00834 48 4XZ 0.08872 -0.00786 -0.02208 -0.02963 0.00289 49 4YZ 0.04731 0.05950 0.03039 0.04514 0.02795 50 6 H 1S 0.10418 0.00498 0.00496 -0.00119 -0.00085 51 2S -0.36869 0.02767 -0.07114 0.05313 0.00934 52 7 C 1S -0.06136 -0.00199 -0.03634 0.00855 -0.00701 53 2S -0.71402 -0.02025 -0.69378 0.23876 -0.03967 54 2PX 0.09111 0.01409 0.01630 0.00756 0.00005 55 2PY 0.00840 -0.02070 -0.09557 0.01190 -0.01436 56 2PZ 0.07780 -0.05731 -0.03383 -0.06643 -0.02051 57 3S 3.70913 -0.05205 1.82356 -0.73305 0.17122 58 3PX 0.30021 0.05139 -0.25770 0.09398 0.08861 59 3PY 1.68549 -0.06016 0.93286 -0.35459 0.08290 60 3PZ 0.04731 -0.21189 0.13385 -0.14089 -0.23429 61 4XX -0.04701 0.05635 0.13135 -0.00850 0.02633 62 4YY 0.18336 -0.01415 0.00462 -0.03850 -0.02677 63 4ZZ 0.07076 -0.06634 0.01649 -0.06553 -0.01363 64 4XY 0.15338 0.04117 -0.13468 0.04485 0.03945 65 4XZ -0.37411 0.02767 -0.04944 0.01283 -0.01009 66 4YZ 0.12625 -0.08866 0.03001 -0.09337 -0.06150 67 8 H 1S -0.12089 -0.01522 0.00915 0.01749 0.00361 68 2S 0.40295 -0.00160 0.13156 -0.08969 0.03094 69 9 C 1S -0.04104 0.00381 -0.02655 0.00793 0.00894 70 2S -0.30561 0.06486 -0.18209 0.03350 0.08203 71 2PX -0.09169 -0.00981 -0.04024 0.02268 -0.00208 72 2PY 0.10016 -0.00973 -0.03296 0.01442 -0.02577 73 2PZ 0.12899 -0.00323 0.02942 -0.00388 -0.01684 74 3S 2.30802 -0.15638 1.42005 -0.41737 -0.29504 75 3PX -0.86200 0.11212 -0.16148 -0.05187 0.17955 76 3PY -0.06841 -0.03100 -0.48440 0.12883 -0.02618 77 3PZ 0.58978 -0.04382 0.19863 -0.06274 -0.06511 78 4XX 0.10762 -0.00545 -0.06034 0.00149 -0.02328 79 4YY -0.28567 0.01137 0.13265 -0.03258 0.01698 80 4ZZ 0.18431 -0.03011 -0.05825 0.04679 -0.00468 81 4XY -0.05965 0.02090 -0.00152 -0.00795 0.02350 82 4XZ -0.23425 0.03211 0.01054 -0.03161 0.03981 83 4YZ 0.06888 -0.00256 -0.01759 0.01264 -0.00458 84 10 C 1S 0.04105 0.00380 0.02655 -0.00783 0.00902 85 2S 0.30560 0.06477 0.18215 -0.03267 0.08236 86 2PX 0.09169 -0.00981 0.04024 -0.02270 -0.00189 87 2PY 0.10023 0.00971 -0.03293 0.01468 0.02560 88 2PZ -0.12899 -0.00321 -0.02942 0.00371 -0.01684 89 3S -2.30813 -0.15619 -1.42012 0.41431 -0.29911 90 3PX 0.86196 0.11194 0.16145 0.05374 0.17896 91 3PY -0.06823 0.03090 -0.48436 0.12909 0.02473 92 3PZ -0.59011 -0.04379 -0.19880 0.06211 -0.06574 93 4XX -0.10749 -0.00542 0.06033 -0.00173 -0.02320 94 4YY 0.28565 0.01127 -0.13267 0.03276 0.01657 95 4ZZ -0.18440 -0.03002 0.05825 -0.04683 -0.00418 96 4XY -0.05978 -0.02090 -0.00151 -0.00820 -0.02340 97 4XZ 0.23426 0.03203 -0.01055 0.03201 0.03943 98 4YZ 0.06910 0.00253 -0.01769 0.01274 0.00442 99 11 H 1S -0.15925 0.03404 -0.04629 -0.00602 0.03496 100 2S -0.02307 -0.04116 -0.01939 0.03640 -0.02696 101 12 H 1S 0.04764 -0.00820 0.04932 -0.04268 -0.00100 102 2S -0.04741 -0.02369 0.06032 -0.05340 -0.03970 103 13 H 1S 0.15926 0.03401 0.04629 0.00638 0.03492 104 2S 0.02294 -0.04118 0.01943 -0.03668 -0.02667 105 14 H 1S -0.04767 -0.00821 -0.04932 0.04266 -0.00142 106 2S 0.04743 -0.02371 -0.06030 0.05297 -0.04019 107 15 C 1S -0.00002 0.02965 -0.00005 -0.00039 -0.07565 108 2S 0.00002 -0.04895 -0.00012 0.00114 0.24764 109 2PX 0.00004 -0.10838 0.00001 0.00201 0.41039 110 2PY 0.32296 0.00026 0.68875 0.28740 -0.00177 111 2PZ 0.00000 0.03150 0.00003 -0.00066 -0.13315 112 3S 0.00031 -0.80500 0.00083 0.01052 2.09094 113 3PX 0.00011 -0.01699 0.00011 0.00241 0.48122 114 3PY 0.36158 0.00017 0.41847 0.31151 -0.00181 115 3PZ -0.00002 -0.00424 -0.00013 -0.00066 -0.13837 116 4XX 0.00005 0.49033 -0.00022 -0.00075 -0.14596 117 4YY -0.00001 -0.73196 0.00032 0.00287 0.57300 118 4ZZ -0.00013 0.30940 -0.00024 -0.00226 -0.45048 119 4XY 0.37852 0.00023 0.64739 0.27613 -0.00159 120 4XZ 0.00001 -0.07869 0.00003 -0.00021 -0.03887 121 4YZ -0.21365 -0.00006 -0.24181 0.02219 0.00003 122 16 C 1S -0.01749 0.02573 0.10051 -0.00367 0.02893 123 2S 0.00359 -0.06299 0.63333 -0.20588 -0.20114 124 2PX -0.02901 0.22944 0.24513 -0.13120 0.32659 125 2PY 0.27710 0.17630 -0.24846 -0.23325 0.09597 126 2PZ -0.02604 -0.18639 -0.01817 0.07442 -0.23235 127 3S 0.63203 -0.64891 -5.68850 0.65240 -0.96468 128 3PX 0.14698 0.23320 0.84061 -0.12153 0.41158 129 3PY 0.66225 0.15097 -2.19756 0.18416 0.30141 130 3PZ -0.16731 -0.24534 -1.97511 0.39345 -0.34040 131 4XX -0.38304 0.02219 0.14716 0.16264 -0.24017 132 4YY 0.60833 -0.04210 -0.44146 -0.44434 0.21427 133 4ZZ -0.10302 0.01643 0.14847 0.30405 -0.05021 134 4XY 0.04850 -0.21640 0.03091 -0.44429 -0.14345 135 4XZ -0.09828 0.22513 0.35883 -0.18864 0.38510 136 4YZ 0.21508 0.23310 -0.20290 0.54228 0.09275 137 17 C 1S 0.01749 0.02570 -0.10051 0.00397 0.02891 138 2S -0.00384 -0.06326 -0.63343 0.20376 -0.20308 139 2PX 0.02907 0.22932 -0.24522 0.13458 0.32523 140 2PY 0.27715 -0.17637 -0.24844 -0.23423 -0.09359 141 2PZ 0.02600 -0.18634 0.01816 -0.07686 -0.23151 142 3S -0.63193 -0.64689 5.68887 -0.66229 -0.95858 143 3PX -0.14690 0.23328 -0.84060 0.12582 0.41041 144 3PY 0.66201 -0.15184 -2.19750 0.18111 -0.30285 145 3PZ 0.16756 -0.24492 1.97490 -0.39694 -0.33657 146 4XX 0.38305 0.02192 -0.14712 -0.16518 -0.23849 147 4YY -0.60830 -0.04188 0.44153 0.44649 0.20976 148 4ZZ 0.10306 0.01659 -0.14853 -0.30444 -0.04709 149 4XY 0.04853 0.21657 0.03090 -0.44270 0.14790 150 4XZ 0.09827 0.22496 -0.35878 0.19257 0.38318 151 4YZ 0.21489 -0.23332 -0.20265 0.54132 -0.09825 152 18 H 1S 0.00004 -0.06413 0.00006 0.00005 0.01035 153 2S -0.00005 0.18128 -0.00009 -0.00089 -0.17264 154 19 H 1S -0.19068 -0.04252 0.15190 -0.32079 0.04865 155 2S 0.18015 0.04721 -0.67135 0.26572 0.01243 156 20 H 1S 0.19061 -0.04280 -0.15178 0.32120 0.04539 157 2S -0.17999 0.04743 0.67109 -0.26556 0.01498 158 21 H 1S -0.00003 -0.09588 -0.00001 -0.00028 -0.05697 159 2S 0.00000 0.19054 -0.00013 -0.00064 -0.12880 160 22 O 1S 0.01464 -0.04983 0.04012 0.02616 0.00095 161 2S 0.26015 -0.36226 0.94414 -0.06644 -0.02129 162 2PX -0.01777 -0.00623 0.05324 -0.03070 -0.04140 163 2PY 0.02370 -0.07152 -0.04093 0.03641 -0.04513 164 2PZ 0.01771 -0.00746 -0.00698 0.02113 0.02901 165 3S -0.82163 1.47212 -3.20457 -0.03296 0.05395 166 3PX 0.14518 0.21203 -0.49445 0.34007 1.16650 167 3PY 0.28228 -0.22320 1.09364 -0.06493 0.40336 168 3PZ -0.00190 -0.21703 0.27045 -0.14786 -0.73948 169 4XX 0.04787 0.43952 -0.08288 0.00822 0.12961 170 4YY -0.17858 -0.49100 -0.28943 0.16135 -0.29341 171 4ZZ 0.09549 -0.15935 0.39906 0.01307 0.23166 172 4XY -0.21370 0.17167 -0.17663 -0.46074 -0.72628 173 4XZ 0.04492 -0.50822 0.22186 0.15443 -0.27885 174 4YZ -0.02109 -0.04592 0.02937 0.27027 0.42335 175 23 O 1S -0.01464 -0.04985 -0.04009 -0.02616 0.00123 176 2S -0.25995 -0.36258 -0.94380 0.06609 -0.02168 177 2PX 0.01773 -0.00629 -0.05330 0.03026 -0.04168 178 2PY 0.02379 0.07152 -0.04085 0.03688 0.04474 179 2PZ -0.01768 -0.00746 0.00701 -0.02082 0.02922 180 3S 0.82116 1.47322 3.20359 0.03403 0.05258 181 3PX -0.14511 0.21199 0.49465 -0.32820 1.17029 182 3PY 0.28190 0.22366 1.09323 -0.06887 -0.40313 183 3PZ 0.00178 -0.21693 -0.27053 0.14028 -0.74120 184 4XX -0.04767 0.43967 0.08274 -0.00691 0.12960 185 4YY 0.17832 -0.49089 0.28957 -0.16439 -0.29189 186 4ZZ -0.09534 -0.15960 -0.39883 -0.01069 0.23205 187 4XY -0.21371 -0.17174 -0.17647 -0.45336 0.73119 188 4XZ -0.04501 -0.50834 -0.22173 -0.15744 -0.27721 189 4YZ -0.02113 0.04602 0.02926 0.26598 -0.42618 176 177 178 179 180 V V V V V Eigenvalues -- 2.94340 3.13277 3.13758 4.01175 4.12437 1 1 C 1S 0.00653 0.05213 -0.02013 0.02129 0.00012 2 2S -0.09699 0.35748 0.32832 -0.35040 -0.48654 3 2PX 0.12174 -0.00973 -0.02292 -0.00071 0.00827 4 2PY 0.12841 0.00585 -0.09205 0.01529 0.00341 5 2PZ -0.31019 -0.10840 0.17207 0.01107 0.03418 6 3S -0.71183 -2.19422 0.31477 0.34471 1.33377 7 3PX 0.58020 -0.09646 0.21540 0.02616 -0.03065 8 3PY 0.20483 1.00341 -0.07283 -0.22778 -0.79774 9 3PZ -1.32162 0.06956 0.12057 -0.14614 -0.02985 10 4XX 0.20204 -0.04315 -0.10822 0.15665 0.15380 11 4YY -0.06422 0.29875 -0.37366 0.12169 0.12412 12 4ZZ -0.21657 -0.32884 0.32839 0.15185 0.17890 13 4XY -0.24062 -0.02028 -0.00161 -0.00228 0.00900 14 4XZ -0.06502 0.27444 -0.27276 -0.01700 -0.08276 15 4YZ 0.56786 -0.01048 -0.00977 0.02029 -0.01426 16 2 H 1S 0.01988 -0.12484 0.16490 -0.01643 -0.00034 17 2S -0.04837 -0.11968 -0.09063 0.10155 0.20421 18 3 C 1S -0.00194 -0.03541 0.04253 0.01043 -0.02467 19 2S 0.01617 0.24355 0.02616 -0.10426 0.30085 20 2PX 0.06393 0.00055 -0.00422 -0.01511 -0.03559 21 2PY 0.40659 -0.03704 0.05016 0.00426 0.02140 22 2PZ -0.24600 -0.10808 0.05060 0.02221 0.05303 23 3S 0.21713 1.38477 -1.17718 -0.05895 -0.98121 24 3PX 0.16108 0.34365 -0.13413 -0.01878 -0.10288 25 3PY 1.38274 -0.31096 0.32683 -0.00326 0.27407 26 3PZ -0.97324 -0.62991 0.45413 0.03598 0.48337 27 4XX 0.00473 -0.24442 0.22861 0.06093 -0.06958 28 4YY -0.64534 0.23472 -0.28372 0.04468 -0.22627 29 4ZZ 0.62289 -0.15391 0.09422 0.01886 -0.19282 30 4XY 0.13863 0.05675 -0.14537 0.01292 -0.00190 31 4XZ -0.18786 0.05258 -0.07184 0.02769 0.03250 32 4YZ -0.36686 -0.46959 0.54630 0.00456 0.02979 33 4 H 1S -0.00506 0.21458 -0.21458 0.00771 0.02708 34 2S 0.02161 0.06658 0.00716 -0.00091 -0.14085 35 5 C 1S 0.00195 0.03541 -0.04253 0.01042 0.02390 36 2S -0.01620 -0.24351 -0.02612 -0.10406 -0.29548 37 2PX -0.06403 -0.00055 0.00422 -0.01511 0.03569 38 2PY 0.40653 -0.03700 0.05014 -0.00429 0.02160 39 2PZ 0.24607 0.10811 -0.05060 0.02220 -0.05314 40 3S -0.21728 -1.38497 1.17718 -0.05891 0.98283 41 3PX -0.16139 -0.34365 0.13407 -0.01865 0.10262 42 3PY 1.38268 -0.31113 0.32697 0.00334 0.27391 43 3PZ 0.97346 0.62998 -0.45409 0.03593 -0.48300 44 4XX -0.00479 0.24443 -0.22859 0.06087 0.06657 45 4YY 0.64552 -0.23460 0.28354 0.04458 0.22342 46 4ZZ -0.62299 0.15375 -0.09412 0.01878 0.18981 47 4XY 0.13846 0.05688 -0.14552 -0.01291 -0.00195 48 4XZ 0.18799 -0.05245 0.07170 0.02767 -0.03249 49 4YZ -0.36659 -0.46972 0.54639 -0.00455 0.02985 50 6 H 1S 0.00509 -0.21458 0.21460 0.00774 -0.02676 51 2S -0.02160 -0.06662 -0.00716 -0.00088 0.14004 52 7 C 1S -0.00653 -0.05213 0.02014 0.02130 -0.00070 53 2S 0.09698 -0.35747 -0.32832 -0.35020 0.49010 54 2PX -0.12177 0.00975 0.02297 -0.00069 -0.00818 55 2PY 0.12835 0.00586 -0.09203 -0.01526 0.00361 56 2PZ 0.31022 0.10843 -0.17207 0.01108 -0.03403 57 3S 0.71190 2.19430 -0.31507 0.34424 -1.33229 58 3PX -0.58022 0.09630 -0.21537 0.02599 0.03090 59 3PY 0.20449 1.00359 -0.07295 0.22744 -0.79783 60 3PZ 1.32181 -0.06933 -0.12044 -0.14596 0.02945 61 4XX -0.20190 0.04305 0.10823 0.15656 -0.15578 62 4YY 0.06404 -0.29874 0.37373 0.12167 -0.12644 63 4ZZ 0.21664 0.32893 -0.32843 0.15181 -0.18071 64 4XY -0.24068 -0.02020 -0.00171 0.00228 0.00917 65 4XZ 0.06488 -0.27452 0.27278 -0.01698 0.08247 66 4YZ 0.56790 -0.01063 -0.00959 -0.02027 -0.01428 67 8 H 1S -0.01991 0.12485 -0.16492 -0.01646 0.00066 68 2S 0.04835 0.11974 0.09062 0.10143 -0.20483 69 9 C 1S 0.00079 -0.04246 0.01465 -0.00346 -0.01449 70 2S -0.02980 -0.23175 -0.15344 0.15359 0.53318 71 2PX 0.07581 -0.06195 0.06476 0.01321 -0.00694 72 2PY -0.12476 0.03596 -0.03854 -0.02596 0.00330 73 2PZ -0.08795 0.08290 -0.04314 -0.02071 -0.05048 74 3S -0.15519 1.84712 -0.02857 -0.26605 -1.18428 75 3PX 0.49732 -0.57194 -0.12053 0.15423 0.62715 76 3PY -0.75708 -0.29886 -0.13908 -0.01242 0.38970 77 3PZ -0.25201 0.29487 -0.04217 -0.08378 -0.13368 78 4XX -0.18938 0.02247 -0.00567 -0.07033 -0.17311 79 4YY 0.36487 0.03016 -0.00690 -0.03272 -0.20984 80 4ZZ -0.18381 -0.05635 0.13581 -0.05660 -0.19088 81 4XY 0.07605 -0.15415 0.18510 0.01805 0.00113 82 4XZ 0.22097 -0.11088 0.06763 0.04181 0.05870 83 4YZ -0.09460 0.12325 -0.17102 -0.00162 -0.00193 84 10 C 1S -0.00079 0.04246 -0.01466 -0.00345 0.01360 85 2S 0.02982 0.23172 0.15345 0.15329 -0.52761 86 2PX -0.07578 0.06195 -0.06476 0.01319 0.00691 87 2PY -0.12479 0.03600 -0.03858 0.02597 0.00341 88 2PZ 0.08795 -0.08291 0.04317 -0.02069 0.05047 89 3S 0.15532 -1.84713 0.02874 -0.26540 1.18674 90 3PX -0.49728 0.57187 0.12047 0.15398 -0.62666 91 3PY -0.75724 -0.29875 -0.13910 0.01255 0.38946 92 3PZ 0.25185 -0.29514 0.04215 -0.08370 0.13376 93 4XX 0.18929 -0.02236 0.00558 -0.07020 0.16953 94 4YY -0.36484 -0.03024 0.00700 -0.03260 0.20677 95 4ZZ 0.18385 0.05635 -0.13587 -0.05649 0.18739 96 4XY 0.07614 -0.15419 0.18511 -0.01806 0.00120 97 4XZ -0.22094 0.11087 -0.06762 0.04178 -0.05873 98 4YZ -0.09483 0.12327 -0.17102 0.00163 -0.00199 99 11 H 1S 0.02203 -0.07035 -0.10044 0.03223 0.12427 100 2S 0.02852 -0.04618 0.10964 -0.02974 -0.03748 101 12 H 1S 0.01128 0.01648 0.00716 0.00451 -0.00937 102 2S 0.03330 -0.02635 -0.06459 -0.02354 0.18332 103 13 H 1S -0.02206 0.07035 0.10042 0.03218 -0.12391 104 2S -0.02855 0.04612 -0.10965 -0.02977 0.03675 105 14 H 1S -0.01128 -0.01650 -0.00716 0.00453 0.00973 106 2S -0.03329 0.02640 0.06460 -0.02356 -0.18440 107 15 C 1S 0.00001 0.00002 0.00001 -0.12394 0.00012 108 2S -0.00004 0.00007 0.00005 0.95565 -0.00032 109 2PX -0.00006 0.00006 0.00005 -0.16552 -0.00008 110 2PY 0.05135 -0.24444 -0.21387 -0.00003 -0.05160 111 2PZ 0.00002 -0.00002 -0.00002 0.08552 0.00001 112 3S -0.00027 -0.00001 0.00002 -2.06874 -0.00118 113 3PX -0.00007 0.00003 0.00003 -0.78689 -0.00029 114 3PY 0.04748 -0.62954 -0.54714 0.00001 -0.38792 115 3PZ 0.00001 -0.00008 -0.00007 0.18662 0.00036 116 4XX 0.00003 0.00011 0.00010 -0.59085 0.00025 117 4YY -0.00009 -0.00010 -0.00008 -0.37880 0.00028 118 4ZZ 0.00006 0.00006 0.00006 -0.54378 0.00038 119 4XY 0.03206 -0.31470 -0.27676 -0.00003 0.11063 120 4XZ 0.00000 -0.00003 -0.00003 0.03173 0.00010 121 4YZ 0.00792 0.13869 0.12314 -0.00001 -0.00766 122 16 C 1S 0.00366 0.05438 0.03776 0.00121 0.08473 123 2S 0.00771 0.11759 0.14658 0.15185 -0.85593 124 2PX -0.01494 0.28923 0.27591 0.06704 -0.15688 125 2PY -0.01928 0.18235 0.14657 0.04215 0.10588 126 2PZ 0.00819 -0.16442 -0.12531 0.02326 0.05906 127 3S -0.26647 -2.62796 -2.08797 -0.95520 2.92324 128 3PX 0.17772 0.84887 0.76443 0.33860 -1.42609 129 3PY -0.16171 -0.37716 -0.22337 0.07617 0.59862 130 3PZ -0.15769 -1.38206 -1.23289 -0.43829 1.69747 131 4XX 0.01336 -0.19930 -0.17125 0.01421 0.46835 132 4YY -0.04305 0.19540 0.14062 -0.01787 0.52766 133 4ZZ 0.02467 0.01139 -0.04022 0.01109 0.39785 134 4XY -0.08451 -0.33260 -0.31330 0.07755 -0.00824 135 4XZ -0.00138 0.36087 0.34512 0.05406 -0.15222 136 4YZ 0.10926 0.27031 0.22139 -0.06955 0.01171 137 17 C 1S -0.00367 -0.05440 -0.03778 0.00121 -0.08554 138 2S -0.00766 -0.11773 -0.14669 0.15220 0.86142 139 2PX 0.01489 -0.28926 -0.27592 0.06711 0.15716 140 2PY -0.01925 0.18235 0.14656 -0.04214 0.10557 141 2PZ -0.00816 0.16439 0.12527 0.02324 -0.05917 142 3S 0.26657 2.62828 2.08826 -0.95669 -2.92176 143 3PX -0.17784 -0.84885 -0.76440 0.33920 1.42593 144 3PY -0.16173 -0.37715 -0.22330 -0.07570 0.59862 145 3PZ 0.15778 1.38207 1.23291 -0.43910 -1.69752 146 4XX -0.01332 0.19937 0.17129 0.01406 -0.47184 147 4YY 0.04300 -0.19541 -0.14064 -0.01802 -0.53065 148 4ZZ -0.02465 -0.01142 0.04018 0.01099 -0.40113 149 4XY -0.08453 -0.33259 -0.31328 -0.07755 -0.00813 150 4XZ 0.00130 -0.36090 -0.34514 0.05416 0.15233 151 4YZ 0.10928 0.27030 0.22139 0.06952 0.01165 152 18 H 1S 0.00000 -0.00001 -0.00001 0.24393 -0.00002 153 2S 0.00002 0.00006 0.00005 0.04135 0.00002 154 19 H 1S -0.08595 -0.13726 -0.10015 0.08421 -0.01858 155 2S -0.01982 -0.20390 -0.21261 -0.07806 0.50117 156 20 H 1S 0.08596 0.13723 0.10013 0.08418 0.01895 157 2S 0.01985 0.20383 0.21253 -0.07834 -0.50169 158 21 H 1S 0.00000 -0.00002 -0.00002 0.21766 0.00006 159 2S 0.00002 0.00000 0.00000 -0.05428 0.00017 160 22 O 1S 0.00818 -0.00901 -0.00162 -0.39388 -0.40275 161 2S 0.02810 0.37978 0.31904 -0.40220 -0.63418 162 2PX -0.02230 0.01403 0.00490 -0.04675 -0.04913 163 2PY -0.00406 0.02354 0.02234 0.13944 0.16610 164 2PZ 0.00995 0.01893 0.01592 0.04427 0.03970 165 3S -0.22986 -1.26584 -1.14141 4.81473 5.56298 166 3PX 0.00831 -1.19635 -1.04364 0.11559 0.85404 167 3PY 0.05877 0.01999 0.00990 -0.97376 -0.87192 168 3PZ 0.01649 0.65618 0.58287 -0.16653 -0.61678 169 4XX -0.00290 -0.35208 -0.29705 -1.26870 -1.15517 170 4YY 0.03992 0.25976 0.24302 -1.17547 -1.26425 171 4ZZ 0.00584 -0.19278 -0.14264 -1.33772 -1.38009 172 4XY -0.03945 0.36850 0.32348 0.09154 -0.14419 173 4XZ 0.03678 0.33659 0.30724 -0.08608 -0.24449 174 4YZ 0.02812 -0.19804 -0.16564 -0.00683 0.11731 175 23 O 1S -0.00818 0.00899 0.00161 -0.39381 0.40272 176 2S -0.02814 -0.37969 -0.31897 -0.40204 0.63391 177 2PX 0.02230 -0.01400 -0.00487 -0.04673 0.04930 178 2PY -0.00405 0.02352 0.02232 -0.13941 0.16611 179 2PZ -0.00996 -0.01894 -0.01593 0.04426 -0.03976 180 3S 0.22999 1.26572 1.14128 4.81355 -5.56199 181 3PX -0.00854 1.19629 1.04360 0.11512 -0.85396 182 3PY 0.05884 0.01989 0.00982 0.97356 -0.87130 183 3PZ -0.01633 -0.65623 -0.58291 -0.16625 0.61651 184 4XX 0.00291 0.35203 0.29701 -1.26854 1.15535 185 4YY -0.03990 -0.25990 -0.24313 -1.17525 1.26423 186 4ZZ -0.00588 0.19280 0.14266 -1.33745 1.38009 187 4XY -0.03966 0.36844 0.32343 -0.09160 -0.14402 188 4XZ -0.03676 -0.33662 -0.30727 -0.08599 0.24412 189 4YZ 0.02822 -0.19804 -0.16565 0.00687 0.11714 181 182 183 184 185 V V V V V Eigenvalues -- 4.12773 4.22309 4.28841 4.36077 4.37992 1 1 C 1S -0.10298 -0.11084 0.00693 0.03333 0.19968 2 2S 0.63353 0.56306 -0.06318 -0.05342 -0.75225 3 2PX 0.02043 0.05659 0.00891 0.00104 -0.02359 4 2PY -0.04706 0.03489 -0.02493 0.01995 -0.05241 5 2PZ 0.05366 -0.12198 0.04172 -0.05460 -0.08299 6 3S 0.21202 0.58907 -0.18235 -0.07787 -1.41479 7 3PX 0.02625 -0.18212 -0.07253 0.08904 -0.07504 8 3PY -0.01074 -0.05859 -0.00179 0.01347 0.65978 9 3PZ -0.05890 0.21443 0.05948 0.09830 -0.04535 10 4XX -0.35838 -0.33486 0.04024 0.04425 0.69413 11 4YY -0.40625 -0.44944 0.03340 0.11985 0.64313 12 4ZZ -0.28633 -0.45926 0.10201 0.00862 0.55253 13 4XY -0.03072 -0.04267 0.02454 -0.02965 0.02060 14 4XZ -0.07286 -0.01762 -0.01905 -0.00584 0.10663 15 4YZ -0.00650 0.11336 -0.04785 0.03080 0.03357 16 2 H 1S 0.05964 0.04750 0.00783 -0.02035 -0.08243 17 2S -0.08748 -0.12404 0.01699 0.03330 -0.05230 18 3 C 1S -0.19030 0.18100 -0.13469 0.18640 0.20249 19 2S 1.30243 -0.98124 0.76667 -0.99226 -1.24500 20 2PX 0.01599 0.02948 0.00634 -0.02437 -0.02510 21 2PY -0.05785 0.05010 -0.03796 0.02341 -0.15011 22 2PZ -0.00258 -0.11867 0.06640 -0.06851 -0.03162 23 3S 0.43027 -0.86288 0.39970 -0.65927 -0.31036 24 3PX -0.04793 -0.03733 -0.01639 0.04639 0.23233 25 3PY 0.06418 -0.04976 -0.01277 0.00356 0.07486 26 3PZ 0.06364 0.23135 -0.07168 0.11517 -0.35726 27 4XX -0.74230 0.69615 -0.51569 0.70834 0.78041 28 4YY -0.70154 0.61132 -0.47300 0.63275 0.97468 29 4ZZ -0.76225 0.75255 -0.54283 0.71388 0.76629 30 4XY 0.00398 0.02521 0.00234 -0.01240 -0.02202 31 4XZ 0.01004 -0.01208 0.02126 -0.03393 0.00280 32 4YZ 0.00252 -0.04907 0.01558 0.00419 -0.01323 33 4 H 1S 0.07589 -0.05785 0.06028 -0.08988 -0.04488 34 2S -0.19351 0.08322 -0.09693 0.16679 0.26634 35 5 C 1S -0.19043 0.18099 -0.13469 0.18651 -0.20245 36 2S 1.30389 -0.98104 0.76662 -0.99286 1.24476 37 2PX 0.01581 0.02949 0.00633 -0.02436 0.02514 38 2PY 0.05774 -0.05010 0.03795 -0.02334 -0.15016 39 2PZ -0.00233 -0.11865 0.06640 -0.06854 0.03152 40 3S 0.42574 -0.86351 0.39977 -0.66014 0.31005 41 3PX -0.04838 -0.03748 -0.01644 0.04632 -0.23238 42 3PY -0.06548 0.04962 0.01274 -0.00385 0.07480 43 3PZ 0.06588 0.23174 -0.07171 0.11536 0.35733 44 4XX -0.74265 0.69611 -0.51569 0.70873 -0.78024 45 4YY -0.70266 0.61115 -0.47297 0.63325 -0.97451 46 4ZZ -0.76318 0.75243 -0.54280 0.71429 -0.76606 47 4XY -0.00398 -0.02520 -0.00236 0.01242 -0.02198 48 4XZ 0.01019 -0.01208 0.02127 -0.03393 -0.00282 49 4YZ -0.00265 0.04902 -0.01555 -0.00419 -0.01321 50 6 H 1S 0.07602 -0.05784 0.06027 -0.08992 0.04487 51 2S -0.19417 0.08311 -0.09694 0.16680 -0.26630 52 7 C 1S -0.10299 -0.11085 0.00691 0.03335 -0.19984 53 2S 0.63141 0.56278 -0.06302 -0.05361 0.75320 54 2PX 0.02046 0.05660 0.00890 0.00105 0.02358 55 2PY 0.04705 -0.03487 0.02491 -0.01996 -0.05247 56 2PZ 0.05383 -0.12197 0.04171 -0.05466 0.08297 57 3S 0.21821 0.58997 -0.18225 -0.07761 1.41580 58 3PX 0.02603 -0.18214 -0.07247 0.08909 0.07496 59 3PY 0.01442 0.05905 0.00180 -0.01320 0.65987 60 3PZ -0.05905 0.21453 0.05941 0.09824 0.04534 61 4XX -0.35777 -0.33480 0.04015 0.04437 -0.69479 62 4YY -0.40572 -0.44935 0.03327 0.11996 -0.64375 63 4ZZ -0.28555 -0.45918 0.10191 0.00868 -0.55323 64 4XY 0.03069 0.04268 -0.02454 0.02969 0.02058 65 4XZ -0.07325 -0.01765 -0.01906 -0.00585 -0.10658 66 4YZ 0.00652 -0.11337 0.04782 -0.03084 0.03351 67 8 H 1S 0.05963 0.04751 0.00786 -0.02034 0.08246 68 2S -0.08655 -0.12392 0.01696 0.03342 0.05216 69 9 C 1S -0.16658 -0.27398 -0.01247 0.03693 0.14560 70 2S 1.05705 1.43487 0.08004 -0.21249 -0.92190 71 2PX -0.00376 0.02895 0.00400 -0.03260 -0.03211 72 2PY -0.02774 -0.00368 -0.00604 0.00003 -0.04600 73 2PZ 0.00002 -0.01928 0.01525 -0.02699 0.00132 74 3S 0.45440 1.16059 0.14578 -0.11293 -0.18016 75 3PX 0.08512 -0.06502 -0.03718 0.07522 -0.10572 76 3PY 0.03733 0.08199 0.05335 -0.01192 -0.05404 77 3PZ -0.04808 0.02899 -0.03541 0.11949 0.31021 78 4XX -0.66993 -1.04077 -0.04476 0.13899 0.58060 79 4YY -0.57814 -0.90590 -0.04642 0.13165 0.66292 80 4ZZ -0.66443 -1.02846 -0.05390 0.14459 0.54429 81 4XY -0.00558 -0.02544 -0.00111 0.01231 0.02344 82 4XZ -0.00040 -0.03212 0.01159 -0.01208 0.02703 83 4YZ 0.00895 0.00803 0.00245 -0.00569 -0.03003 84 10 C 1S -0.16666 -0.27401 -0.01248 0.03683 -0.14549 85 2S 1.05962 1.43536 0.08006 -0.21179 0.92130 86 2PX -0.00381 0.02895 0.00400 -0.03260 0.03210 87 2PY 0.02772 0.00368 0.00603 -0.00004 -0.04601 88 2PZ -0.00021 -0.01930 0.01524 -0.02701 -0.00129 89 3S 0.44898 1.16000 0.14580 -0.11273 0.17942 90 3PX 0.08810 -0.06470 -0.03712 0.07546 0.10572 91 3PY -0.03916 -0.08227 -0.05328 0.01180 -0.05388 92 3PZ -0.04864 0.02881 -0.03539 0.11939 -0.31039 93 4XX -0.67078 -1.04100 -0.04478 0.13860 -0.58014 94 4YY -0.57919 -0.90613 -0.04644 0.13118 -0.66252 95 4ZZ -0.66536 -1.02867 -0.05392 0.14417 -0.54384 96 4XY 0.00557 0.02544 0.00110 -0.01231 0.02348 97 4XZ -0.00013 -0.03207 0.01158 -0.01205 -0.02705 98 4YZ -0.00892 -0.00799 -0.00245 0.00569 -0.03012 99 11 H 1S 0.06607 0.07179 -0.00423 0.00005 -0.02481 100 2S -0.15141 -0.27592 -0.06127 0.13383 0.20285 101 12 H 1S 0.06814 0.08772 -0.00120 -0.02108 0.08580 102 2S -0.19261 -0.25775 0.00886 -0.04894 -0.15898 103 13 H 1S 0.06666 0.07185 -0.00422 0.00010 0.02480 104 2S -0.15158 -0.27599 -0.06125 0.13369 -0.20280 105 14 H 1S 0.06811 0.08769 -0.00119 -0.02110 -0.08581 106 2S -0.19171 -0.25763 0.00888 -0.04877 0.15914 107 15 C 1S 0.06793 -0.06157 -0.42863 -0.17058 -0.00002 108 2S -0.26807 0.31366 2.39259 1.13081 0.00011 109 2PX -0.01366 -0.00862 -0.14977 -0.07001 -0.00002 110 2PY 0.00013 0.00001 0.00006 0.00003 -0.00600 111 2PZ 0.00844 -0.01764 0.07117 0.00900 0.00000 112 3S -0.74228 0.52636 2.26413 0.82093 0.00015 113 3PX -0.18635 0.12112 0.02003 -0.02634 0.00004 114 3PY 0.00088 0.00011 0.00003 0.00003 -0.17731 115 3PZ 0.13635 0.02840 -0.14188 0.17717 0.00005 116 4XX 0.20229 -0.22692 -1.67886 -0.75709 -0.00009 117 4YY 0.24049 -0.23857 -1.86095 -0.78463 -0.00009 118 4ZZ 0.23564 -0.22971 -1.60918 -0.67876 -0.00007 119 4XY -0.00026 -0.00003 0.00004 0.00001 0.03141 120 4XZ 0.03813 -0.01913 0.03395 0.05068 0.00000 121 4YZ 0.00001 0.00000 -0.00002 -0.00001 -0.01147 122 16 C 1S -0.18324 0.10052 0.09049 -0.27591 -0.12016 123 2S 1.20985 -0.54803 -0.32742 1.45187 0.95846 124 2PX 0.05606 -0.00603 -0.00601 0.02191 0.01397 125 2PY 0.07531 -0.05432 0.01797 0.04589 -0.08730 126 2PZ -0.02638 -0.00179 0.03046 -0.09482 -0.02033 127 3S 0.34758 -0.35578 -0.20580 1.13149 0.45540 128 3PX 0.01123 -0.20405 0.06681 0.03544 -0.26357 129 3PY -0.02892 0.09947 -0.20210 -0.04224 -0.02974 130 3PZ -0.08268 0.15581 -0.12825 0.19991 -0.05380 131 4XX -0.75857 0.37104 0.27041 -1.08565 -0.58647 132 4YY -0.66620 0.34378 0.26027 -0.94532 -0.65219 133 4ZZ -0.74000 0.40152 0.31985 -1.06065 -0.53412 134 4XY -0.02145 0.03178 0.01094 -0.03346 -0.03559 135 4XZ 0.03325 -0.05185 0.02882 0.05813 0.01297 136 4YZ -0.00120 -0.01907 0.02277 -0.00514 0.00502 137 17 C 1S -0.18282 0.10054 0.09048 -0.27587 0.12018 138 2S 1.20569 -0.54832 -0.32748 1.45167 -0.95847 139 2PX 0.05532 -0.00612 -0.00606 0.02187 -0.01395 140 2PY -0.07582 0.05429 -0.01797 -0.04591 -0.08728 141 2PZ -0.02611 -0.00176 0.03048 -0.09478 0.02030 142 3S 0.36106 -0.35416 -0.20493 1.13161 -0.45577 143 3PX 0.00457 -0.20490 0.06650 0.03530 0.26356 144 3PY 0.02621 -0.09974 0.20178 0.04228 -0.02994 145 3PZ -0.07473 0.15683 -0.12792 0.19998 0.05380 146 4XX -0.75627 0.37121 0.27044 -1.08549 0.58651 147 4YY -0.66363 0.34393 0.26028 -0.94516 0.65226 148 4ZZ -0.73804 0.40165 0.31985 -1.06052 0.53418 149 4XY 0.02151 -0.03178 -0.01096 0.03347 -0.03560 150 4XZ 0.03253 -0.05194 0.02878 0.05811 -0.01297 151 4YZ 0.00116 0.01906 -0.02276 0.00518 0.00503 152 18 H 1S 0.00278 -0.00845 0.09796 0.01493 0.00000 153 2S 0.05655 -0.11197 -0.43823 -0.26354 -0.00005 154 19 H 1S 0.08553 -0.01535 -0.08031 0.09940 0.05369 155 2S -0.18003 0.25268 -0.01544 -0.23743 -0.12452 156 20 H 1S 0.08544 -0.01534 -0.08030 0.09939 -0.05364 157 2S -0.17770 0.25296 -0.01531 -0.23744 0.12464 158 21 H 1S 0.02018 0.01071 0.05884 0.05656 0.00001 159 2S 0.08309 -0.04002 -0.53094 -0.14926 0.00000 160 22 O 1S -0.02960 0.02754 0.08785 0.05959 -0.09842 161 2S -0.07548 0.07137 -0.03050 0.03471 -0.08407 162 2PX 0.04517 -0.03054 -0.04017 0.03316 -0.03982 163 2PY 0.01056 -0.00973 -0.06798 -0.05887 0.05579 164 2PZ -0.01371 0.00786 0.01257 -0.02926 0.01999 165 3S 0.50856 -0.50718 -0.93063 -0.87197 1.11775 166 3PX 0.01234 -0.04629 -0.04703 -0.07123 0.00106 167 3PY -0.16765 0.13627 -0.07189 0.02217 -0.12727 168 3PZ -0.07359 0.05825 0.05947 -0.04052 -0.01730 169 4XX -0.04266 0.05017 0.32302 0.29612 -0.36389 170 4YY -0.09180 0.09544 0.51970 0.26047 -0.33385 171 4ZZ -0.06542 0.06951 0.22748 0.23735 -0.36689 172 4XY -0.04575 0.04989 0.18213 0.03609 0.02547 173 4XZ -0.08161 0.05306 -0.02565 -0.12281 0.04389 174 4YZ 0.04615 -0.03494 -0.07175 0.03701 -0.02135 175 23 O 1S -0.03145 0.02730 0.08778 0.05954 0.09841 176 2S -0.07845 0.07098 -0.03057 0.03466 0.08404 177 2PX 0.04496 -0.03060 -0.04022 0.03314 0.03981 178 2PY -0.01132 0.00964 0.06801 0.05888 0.05579 179 2PZ -0.01353 0.00789 0.01260 -0.02926 -0.01998 180 3S 0.53435 -0.50392 -0.92968 -0.87130 -1.11756 181 3PX 0.01633 -0.04574 -0.04691 -0.07113 -0.00097 182 3PY 0.17169 -0.13578 0.07212 -0.02204 -0.12726 183 3PZ -0.07648 0.05790 0.05934 -0.04062 0.01721 184 4XX -0.04797 0.04951 0.32291 0.29598 0.36387 185 4YY -0.09760 0.09468 0.51949 0.26031 0.33383 186 4ZZ -0.07176 0.06870 0.22728 0.23718 0.36684 187 4XY 0.04641 -0.04981 -0.18213 -0.03608 0.02544 188 4XZ -0.08275 0.05293 -0.02572 -0.12287 -0.04390 189 4YZ -0.04670 0.03488 0.07174 -0.03703 -0.02134 186 187 188 189 V V V V Eigenvalues -- 4.44862 4.50900 4.60326 4.87097 1 1 C 1S -0.32502 0.08599 -0.02306 -0.39276 2 2S 1.72578 -0.30474 0.55084 0.87360 3 2PX 0.00028 -0.02469 0.00172 0.04528 4 2PY 0.10207 -0.06426 0.03234 0.21922 5 2PZ -0.01355 0.08251 -0.04365 -0.00577 6 3S 2.16834 -0.90181 0.12182 5.51957 7 3PX -0.01952 0.15420 0.31112 -0.05233 8 3PY -0.23926 0.30454 -0.00216 -2.02336 9 3PZ -0.10247 -0.27109 -0.03784 0.03689 10 4XX -1.23501 0.21685 -0.24312 -1.19466 11 4YY -1.24423 0.31232 -0.19402 -1.21155 12 4ZZ -1.34444 0.40291 -0.32846 -1.30161 13 4XY 0.03540 0.04848 -0.05221 0.04596 14 4XZ 0.10943 0.03199 0.03955 0.05688 15 4YZ 0.01722 -0.10898 0.02983 0.00121 16 2 H 1S 0.06100 -0.02977 0.02734 0.05775 17 2S -0.29864 0.01806 -0.01180 0.08151 18 3 C 1S 0.01474 -0.22778 0.18752 0.02364 19 2S -0.07436 1.10201 -0.87604 -0.19532 20 2PX 0.03170 -0.02200 0.00768 0.03079 21 2PY 0.08356 0.08457 -0.07763 0.04056 22 2PZ -0.11330 0.12294 -0.10414 -0.02169 23 3S -0.55724 2.39793 -1.65081 -2.53704 24 3PX -0.04408 0.12167 -0.00215 -0.46805 25 3PY -0.08349 -0.40543 0.52385 0.14012 26 3PZ 0.18057 -0.68160 0.22435 1.21925 27 4XX 0.06708 -0.82505 0.66256 0.08840 28 4YY 0.09209 -1.03251 0.86146 0.19240 29 4ZZ 0.16955 -0.87024 0.71321 0.20343 30 4XY 0.02654 -0.03943 -0.02524 0.04574 31 4XZ -0.03532 0.02942 -0.03319 -0.02863 32 4YZ -0.13440 0.09296 -0.08397 -0.13416 33 4 H 1S 0.02603 0.05787 -0.05290 -0.00952 34 2S 0.00576 -0.03007 0.10349 -0.20092 35 5 C 1S 0.01485 0.22770 -0.18752 -0.02368 36 2S -0.07497 -1.10167 0.87604 0.19545 37 2PX 0.03169 0.02200 -0.00766 -0.03083 38 2PY -0.08345 0.08457 -0.07768 0.04054 39 2PZ -0.11332 -0.12290 0.10411 0.02173 40 3S -0.55742 -2.39785 1.65072 2.53729 41 3PX -0.04395 -0.12161 0.00204 0.46816 42 3PY 0.08329 -0.40546 0.52394 0.14048 43 3PZ 0.18032 0.68149 -0.22428 -1.21939 44 4XX 0.06751 0.82480 -0.66256 -0.08855 45 4YY 0.09258 1.03223 -0.86144 -0.19249 46 4ZZ 0.16996 0.87001 -0.71320 -0.20360 47 4XY -0.02652 -0.03949 -0.02520 0.04576 48 4XZ -0.03535 -0.02944 0.03319 0.02865 49 4YZ 0.13439 0.09302 -0.08395 -0.13414 50 6 H 1S 0.02601 -0.05781 0.05291 0.00955 51 2S 0.00591 0.03005 -0.10345 0.20097 52 7 C 1S -0.32486 -0.08609 0.02295 0.39277 53 2S 1.72534 0.30515 -0.55024 -0.87378 54 2PX 0.00028 0.02471 -0.00169 -0.04537 55 2PY -0.10203 -0.06427 0.03231 0.21924 56 2PZ -0.01359 -0.08251 0.04368 0.00578 57 3S 2.16717 0.90256 -0.12122 -5.51951 58 3PX -0.01948 -0.15436 -0.31103 0.05259 59 3PY 0.23888 0.30456 -0.00227 -2.02355 60 3PZ -0.10251 0.27111 0.03780 -0.03723 61 4XX -1.23453 -0.21723 0.24267 1.19478 62 4YY -1.24375 -0.31265 0.19359 1.21156 63 4ZZ -1.34405 -0.40327 0.32802 1.30172 64 4XY -0.03541 0.04847 -0.05221 0.04598 65 4XZ 0.10950 -0.03193 -0.03956 -0.05683 66 4YZ -0.01716 -0.10896 0.02980 0.00119 67 8 H 1S 0.06096 0.02978 -0.02733 -0.05776 68 2S -0.29862 -0.01817 0.01164 -0.08163 69 9 C 1S 0.15478 0.29141 0.11666 0.17099 70 2S -0.79056 -1.32789 -0.58159 -0.43138 71 2PX -0.05392 -0.05424 -0.04245 0.02026 72 2PY 0.02487 -0.05014 -0.01611 0.00946 73 2PZ 0.05703 0.03212 0.00606 0.00106 74 3S -1.21206 -2.29883 -1.01429 -3.92812 75 3PX 0.17615 0.15603 0.15135 0.65372 76 3PY -0.10624 0.32361 0.04777 0.64203 77 3PZ -0.15424 0.00259 0.05633 -0.74937 78 4XX 0.63423 1.02475 0.43323 0.51970 79 4YY 0.53298 1.17947 0.50596 0.59550 80 4ZZ 0.65497 1.01254 0.42371 0.54986 81 4XY -0.08112 -0.00043 -0.03831 -0.09695 82 4XZ -0.08052 0.02237 -0.03039 -0.06910 83 4YZ 0.07654 0.02108 -0.00165 0.09881 84 10 C 1S 0.15497 -0.29136 -0.11658 -0.17101 85 2S -0.79159 1.32766 0.58124 0.43144 86 2PX -0.05395 0.05422 0.04241 -0.02027 87 2PY -0.02484 -0.05013 -0.01610 0.00945 88 2PZ 0.05704 -0.03210 -0.00606 -0.00108 89 3S -1.21306 2.29843 1.01367 3.92827 90 3PX 0.17614 -0.15600 -0.15125 -0.65363 91 3PY 0.10618 0.32360 0.04784 0.64180 92 3PZ -0.15404 -0.00262 -0.05631 0.74978 93 4XX 0.63488 -1.02455 -0.43291 -0.51975 94 4YY 0.53387 -1.17929 -0.50571 -0.59562 95 4ZZ 0.65568 -1.01231 -0.42338 -0.54987 96 4XY 0.08113 -0.00039 -0.03829 -0.09694 97 4XZ -0.08047 -0.02238 0.03037 0.06906 98 4YZ -0.07660 0.02099 -0.00170 0.09884 99 11 H 1S -0.01554 0.01868 0.01553 0.11006 100 2S 0.16921 0.32368 0.21115 0.09265 101 12 H 1S -0.00552 0.02201 0.00316 -0.13585 102 2S 0.14807 -0.27657 -0.04652 -0.15718 103 13 H 1S -0.01555 -0.01869 -0.01554 -0.11008 104 2S 0.16949 -0.32370 -0.21101 -0.09258 105 14 H 1S -0.00548 -0.02200 -0.00317 0.13587 106 2S 0.14793 0.27664 0.04659 0.15712 107 15 C 1S -0.04510 0.00003 -0.00001 -0.00001 108 2S 0.21419 -0.00019 0.00003 0.00005 109 2PX -0.05544 0.00000 0.00000 -0.00004 110 2PY 0.00000 -0.00107 0.02510 -0.05383 111 2PZ 0.00665 0.00000 0.00000 -0.00001 112 3S -0.03295 -0.00042 0.00007 -0.00003 113 3PX -0.02981 -0.00010 0.00001 0.00003 114 3PY 0.00005 0.06128 0.10460 -0.04675 115 3PZ 0.10192 -0.00002 -0.00003 0.00008 116 4XX -0.18189 0.00013 -0.00004 -0.00005 117 4YY -0.15426 0.00016 -0.00002 -0.00008 118 4ZZ -0.17154 0.00013 -0.00004 -0.00003 119 4XY -0.00002 0.00810 -0.02065 0.02152 120 4XZ -0.00266 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.01137 -0.00289 -0.00286 122 16 C 1S 0.03351 0.04662 0.31061 -0.18579 123 2S 0.05336 -0.23188 -1.25860 0.07122 124 2PX 0.01415 0.00472 0.00589 -0.07542 125 2PY 0.01682 0.02111 0.14753 -0.04651 126 2PZ 0.00965 -0.02962 0.10664 -0.04506 127 3S -0.59217 -0.11376 -3.68959 4.80646 128 3PX 0.01183 -0.53459 0.13452 -0.43905 129 3PY 0.09410 0.21283 -0.93533 1.07462 130 3PZ -0.24083 0.51650 -0.73583 1.72986 131 4XX 0.03726 0.17809 1.10330 -0.39260 132 4YY 0.07320 0.23359 1.31684 -0.58796 133 4ZZ 0.07144 0.17580 1.09335 -0.47046 134 4XY 0.02967 0.01089 -0.00414 0.00300 135 4XZ -0.01266 -0.05354 -0.02103 -0.01958 136 4YZ 0.01692 -0.02535 -0.05674 0.02250 137 17 C 1S 0.03358 -0.04651 -0.31066 0.18585 138 2S 0.05321 0.23141 1.25883 -0.07132 139 2PX 0.01409 -0.00469 -0.00589 0.07541 140 2PY -0.01685 0.02111 0.14752 -0.04655 141 2PZ 0.00968 0.02969 -0.10662 0.04508 142 3S -0.59262 0.11291 3.68985 -4.80709 143 3PX 0.01145 0.53460 -0.13452 0.43900 144 3PY -0.09402 0.21274 -0.93530 1.07472 145 3PZ -0.24078 -0.51675 0.73565 -1.72985 146 4XX 0.03743 -0.17768 -1.10347 0.39275 147 4YY 0.07346 -0.23323 -1.31699 0.58812 148 4ZZ 0.07164 -0.17537 -1.09352 0.47068 149 4XY -0.02967 0.01086 -0.00414 0.00300 150 4XZ -0.01272 0.05353 0.02104 0.01954 151 4YZ -0.01692 -0.02537 -0.05678 0.02249 152 18 H 1S 0.01825 0.00002 0.00000 -0.00001 153 2S -0.07033 0.00006 0.00001 -0.00004 154 19 H 1S 0.02201 0.08369 -0.05171 -0.00399 155 2S -0.00238 0.33553 0.08717 0.23174 156 20 H 1S 0.02200 -0.08372 0.05170 0.00396 157 2S -0.00225 -0.33539 -0.08730 -0.23160 158 21 H 1S 0.04393 0.00000 0.00000 0.00002 159 2S -0.00085 0.00003 -0.00001 0.00003 160 22 O 1S -0.05013 0.00617 0.07060 -0.14315 161 2S -0.11586 -0.04403 0.10893 -0.38791 162 2PX -0.01282 0.02066 0.03436 -0.04985 163 2PY 0.01934 -0.01531 -0.04152 0.05880 164 2PZ 0.01893 0.00465 -0.03700 0.02495 165 3S 0.80745 0.22461 -1.35894 2.85363 166 3PX 0.10584 0.10664 -0.14825 0.66253 167 3PY -0.15820 -0.03389 0.16453 -0.41700 168 3PZ -0.09106 -0.11106 0.05973 -0.29702 169 4XX -0.14931 0.06126 0.26261 -0.37549 170 4YY -0.12361 0.02449 0.25061 -0.46337 171 4ZZ -0.18354 0.04014 0.27993 -0.50527 172 4XY 0.01558 -0.02516 -0.05485 -0.03117 173 4XZ -0.01548 -0.02929 -0.11929 -0.01065 174 4YZ -0.00832 0.02744 0.03854 0.01416 175 23 O 1S -0.05022 -0.00626 -0.07059 0.14314 176 2S -0.11602 0.04387 -0.10893 0.38787 177 2PX -0.01285 -0.02069 -0.03436 0.04986 178 2PY -0.01937 -0.01535 -0.04152 0.05878 179 2PZ 0.01893 -0.00463 0.03700 -0.02494 180 3S 0.80858 -0.22325 1.35888 -2.85341 181 3PX 0.10599 -0.10650 0.14826 -0.66256 182 3PY 0.15840 -0.03368 0.16449 -0.41682 183 3PZ -0.09116 0.11106 -0.05973 0.29705 184 4XX -0.14955 -0.06156 -0.26257 0.37544 185 4YY -0.12390 -0.02478 -0.25060 0.46340 186 4ZZ -0.18386 -0.04045 -0.27992 0.50519 187 4XY -0.01554 -0.02514 -0.05485 -0.03118 188 4XZ -0.01554 0.02932 0.11927 0.01066 189 4YZ 0.00829 0.02746 0.03852 0.01419 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05494 2 2S -0.06108 0.32600 3 2PX 0.00137 0.00135 0.34895 4 2PY -0.00186 -0.00372 -0.01260 0.41140 5 2PZ -0.00409 0.00570 -0.03323 -0.01966 0.39185 6 3S -0.19678 0.28869 -0.04144 0.00159 0.00461 7 3PX 0.00513 -0.00814 0.20155 0.02642 0.03981 8 3PY 0.00719 0.00824 0.02145 0.13272 -0.01204 9 3PZ 0.00797 -0.01693 0.04361 0.00315 0.16555 10 4XX -0.01165 -0.01268 -0.00007 -0.00550 -0.00826 11 4YY -0.01845 0.00165 -0.00442 0.02175 -0.00237 12 4ZZ -0.01376 -0.00746 0.00382 -0.00996 0.00779 13 4XY 0.00144 -0.00305 -0.00713 -0.00233 0.00297 14 4XZ 0.00268 -0.00572 0.00067 0.00585 0.00628 15 4YZ 0.00106 -0.00231 0.00357 0.00096 -0.01163 16 2 H 1S -0.05974 0.11313 -0.03570 0.26354 -0.01519 17 2S -0.01318 0.02654 -0.02585 0.24291 0.00124 18 3 C 1S 0.01820 -0.03387 0.01247 0.03915 -0.06920 19 2S -0.03656 0.06338 -0.02888 -0.07811 0.14401 20 2PX -0.01016 0.01980 0.18249 0.00828 0.15741 21 2PY -0.03660 0.07637 -0.00834 -0.05068 0.15692 22 2PZ 0.07344 -0.14773 0.12420 0.15365 -0.18243 23 3S 0.00948 0.01598 -0.01393 -0.09103 0.06288 24 3PX 0.00717 -0.00751 0.12104 0.02349 0.07216 25 3PY -0.00664 0.01372 0.00596 0.00955 0.08829 26 3PZ 0.00572 -0.03328 0.06022 0.05156 -0.01034 27 4XX 0.00197 -0.00391 0.00460 0.00268 -0.00489 28 4YY 0.00121 -0.00333 0.00045 0.01327 -0.00352 29 4ZZ -0.00362 0.00683 -0.00425 -0.00905 -0.00331 30 4XY -0.00128 0.00250 0.00553 0.00056 0.00434 31 4XZ 0.00125 -0.00243 -0.00985 0.00317 -0.00244 32 4YZ 0.00482 -0.00896 0.00406 -0.00230 -0.00890 33 4 H 1S 0.01303 -0.02811 0.00993 0.00382 -0.04387 34 2S 0.01856 -0.03297 0.02491 -0.00036 -0.09600 35 5 C 1S -0.00341 0.00799 -0.00013 -0.01144 0.00945 36 2S 0.00805 -0.01931 -0.00050 0.02691 -0.03038 37 2PX 0.00518 -0.01249 -0.02108 0.00683 -0.01520 38 2PY 0.01241 -0.03302 -0.00144 0.03368 -0.03576 39 2PZ -0.00307 0.00919 -0.00883 -0.00518 0.01473 40 3S -0.00220 -0.01800 0.00515 0.08499 0.04253 41 3PX -0.00079 -0.00485 -0.02905 -0.00006 0.00317 42 3PY 0.00504 -0.01555 0.01318 0.04883 0.01168 43 3PZ 0.00764 -0.00396 -0.01654 0.00308 -0.04323 44 4XX -0.00014 0.00036 -0.00090 -0.00028 -0.00089 45 4YY -0.00101 0.00208 -0.00238 -0.00429 0.00262 46 4ZZ -0.00001 -0.00008 0.00204 0.00059 0.00258 47 4XY -0.00018 0.00030 0.00905 0.00091 0.00719 48 4XZ 0.00027 -0.00062 0.00203 0.00086 -0.00004 49 4YZ 0.00211 -0.00444 0.00466 0.00633 -0.00605 50 6 H 1S -0.00745 0.01733 0.00073 -0.01537 0.03355 51 2S -0.01207 0.02472 0.00396 -0.03066 0.06994 52 7 C 1S -0.00459 0.00658 -0.00370 -0.01012 -0.00313 53 2S 0.00658 -0.01954 0.00844 0.02794 0.01041 54 2PX -0.00371 0.00846 -0.10395 -0.02504 -0.03147 55 2PY 0.01012 -0.02795 0.02502 0.03608 0.01683 56 2PZ -0.00313 0.01041 -0.03146 -0.01682 -0.05690 57 3S 0.02760 -0.02935 0.01388 0.03316 -0.02656 58 3PX -0.00344 0.00831 -0.09452 -0.02861 -0.04063 59 3PY 0.01020 -0.00626 0.00785 -0.01048 -0.02200 60 3PZ -0.00253 0.00977 -0.02866 -0.01664 -0.04662 61 4XX -0.00044 -0.00028 0.00117 0.00089 0.00130 62 4YY -0.00079 0.00055 -0.00141 -0.00117 -0.00177 63 4ZZ -0.00044 -0.00001 -0.00073 0.00036 0.00002 64 4XY 0.00018 -0.00039 0.00017 0.00082 0.00109 65 4XZ -0.00002 -0.00047 -0.00135 0.00009 -0.00096 66 4YZ 0.00037 -0.00055 0.00098 0.00066 -0.00217 67 8 H 1S -0.00248 0.00754 -0.00732 -0.00905 -0.00837 68 2S -0.00361 0.01354 -0.02063 -0.02462 -0.02719 69 9 C 1S 0.01244 -0.02357 -0.03607 0.02997 0.04416 70 2S -0.02396 0.03949 0.07421 -0.05499 -0.09016 71 2PX 0.04791 -0.10350 -0.10584 0.09322 0.15611 72 2PY -0.02374 0.04946 0.08842 -0.03183 -0.07088 73 2PZ -0.04592 0.09405 0.13907 -0.08288 -0.13092 74 3S 0.00574 0.02216 0.05717 -0.11777 -0.11982 75 3PX 0.00940 -0.03227 -0.05672 0.04711 0.07741 76 3PY -0.00508 0.00883 0.04980 0.00332 -0.03349 77 3PZ -0.00844 0.03021 0.07259 -0.04274 -0.05937 78 4XX -0.00124 0.00156 -0.00791 -0.00281 -0.00508 79 4YY 0.00066 -0.00218 -0.00160 0.00988 0.00164 80 4ZZ -0.00153 0.00225 0.00636 -0.00273 0.00848 81 4XY 0.00307 -0.00569 -0.00321 -0.00244 0.00650 82 4XZ 0.00456 -0.00898 -0.00380 0.00623 0.00419 83 4YZ -0.00296 0.00534 0.00633 0.00254 -0.00393 84 10 C 1S -0.00188 0.00452 0.00258 -0.00947 -0.00507 85 2S 0.00482 -0.00915 -0.01152 0.01815 0.01180 86 2PX -0.00233 0.01074 0.01517 -0.00543 -0.01074 87 2PY 0.01008 -0.02605 -0.02638 0.03533 0.01528 88 2PZ 0.00332 -0.00980 -0.00895 0.00623 0.01170 89 3S -0.00250 -0.01274 0.02494 0.07999 0.03943 90 3PX 0.00056 0.00525 0.01175 -0.00077 -0.01384 91 3PY 0.00694 -0.02183 -0.01115 0.05357 0.01823 92 3PZ -0.00008 -0.00678 -0.00009 0.00806 0.01469 93 4XX 0.00016 -0.00041 0.00365 0.00128 0.00196 94 4YY -0.00049 0.00081 -0.00065 -0.00189 -0.00247 95 4ZZ -0.00026 0.00065 -0.00200 -0.00081 -0.00116 96 4XY 0.00116 -0.00266 -0.00330 0.00360 0.00442 97 4XZ -0.00026 0.00086 0.00015 -0.00083 -0.00124 98 4YZ -0.00106 0.00215 0.00485 -0.00279 -0.00362 99 11 H 1S 0.00836 -0.01923 -0.00782 0.00215 0.03479 100 2S 0.01324 -0.02578 0.00585 0.01064 0.08285 101 12 H 1S -0.00199 0.00839 0.02438 -0.00437 -0.00382 102 2S -0.00265 0.00790 0.03234 -0.01230 -0.00477 103 13 H 1S -0.00412 0.01081 0.00464 -0.01089 -0.01587 104 2S -0.00540 0.01200 0.00029 -0.02097 -0.02861 105 14 H 1S 0.00784 -0.02317 -0.02370 0.00466 0.01466 106 2S 0.01198 -0.02844 -0.06285 0.00792 0.01757 107 15 C 1S 0.00027 0.00024 0.00299 0.00030 0.00114 108 2S -0.00037 -0.00033 -0.00789 -0.00138 -0.00188 109 2PX -0.00136 0.00248 -0.01146 -0.00154 -0.00334 110 2PY -0.00232 0.00451 -0.02136 -0.00326 -0.00771 111 2PZ -0.00019 0.00112 0.00274 0.00073 0.00114 112 3S -0.00011 -0.00143 -0.01461 -0.00082 -0.00543 113 3PX -0.00091 0.00222 -0.00299 -0.00132 -0.00394 114 3PY -0.00177 0.00298 -0.02406 -0.00635 -0.01167 115 3PZ 0.00031 -0.00114 0.01038 0.00087 0.00565 116 4XX 0.00038 -0.00037 0.00278 0.00051 0.00110 117 4YY -0.00008 0.00011 -0.00156 -0.00022 -0.00039 118 4ZZ -0.00012 0.00031 -0.00052 -0.00016 -0.00009 119 4XY 0.00018 -0.00052 0.00176 0.00062 0.00083 120 4XZ 0.00032 -0.00043 0.00163 0.00015 0.00077 121 4YZ 0.00046 -0.00087 0.00279 0.00053 0.00119 122 16 C 1S -0.00087 0.00340 -0.00345 -0.00462 -0.00223 123 2S 0.00284 -0.00361 0.00871 0.00685 0.00600 124 2PX 0.00615 -0.01796 0.00240 0.00664 0.00501 125 2PY 0.00131 -0.00281 0.01762 0.01472 0.00875 126 2PZ 0.00598 -0.01531 0.01207 0.00695 0.00835 127 3S -0.00273 -0.01789 0.00113 0.04083 -0.00820 128 3PX 0.00469 -0.01286 0.00855 0.00808 0.02081 129 3PY -0.00257 -0.00144 -0.01042 0.01209 -0.01394 130 3PZ 0.00230 -0.01590 0.00856 0.00737 -0.00722 131 4XX -0.00010 0.00008 0.00067 -0.00035 0.00020 132 4YY 0.00014 -0.00011 -0.00040 0.00009 -0.00049 133 4ZZ -0.00016 0.00093 0.00006 -0.00083 -0.00005 134 4XY -0.00029 0.00009 -0.00546 -0.00217 -0.00308 135 4XZ 0.00012 -0.00031 0.00234 0.00092 0.00171 136 4YZ -0.00043 0.00030 -0.00522 -0.00158 -0.00311 137 17 C 1S -0.00178 0.00203 0.01015 0.00432 0.00361 138 2S 0.00088 -0.01176 -0.01514 -0.00319 -0.00713 139 2PX -0.00337 0.00217 -0.09619 -0.03274 -0.05346 140 2PY 0.00036 -0.00341 -0.02837 -0.01781 -0.01151 141 2PZ -0.00708 0.00896 -0.08498 -0.02216 -0.05580 142 3S 0.01627 -0.00058 -0.03822 -0.03810 0.00096 143 3PX 0.00364 -0.00783 -0.05825 -0.02308 -0.04996 144 3PY -0.00003 -0.00570 -0.03775 0.00623 -0.02708 145 3PZ 0.00155 0.00702 -0.05983 -0.01612 -0.01993 146 4XX -0.00145 0.00260 -0.00449 -0.00217 -0.00488 147 4YY -0.00025 -0.00060 0.00146 0.00225 0.00099 148 4ZZ -0.00002 -0.00077 0.00198 0.00006 0.00252 149 4XY -0.00061 0.00158 -0.00189 0.00082 -0.00154 150 4XZ -0.00108 0.00262 -0.00601 -0.00200 -0.00294 151 4YZ -0.00072 0.00176 -0.00142 0.00062 -0.00120 152 18 H 1S -0.00090 0.00132 -0.00530 -0.00104 -0.00239 153 2S -0.00194 0.00386 -0.01244 -0.00333 -0.00850 154 19 H 1S -0.00232 0.00538 -0.01953 -0.00855 -0.01188 155 2S -0.00405 0.00722 -0.03566 -0.01617 -0.03080 156 20 H 1S 0.00590 -0.01362 0.02038 0.00124 0.02040 157 2S 0.00655 -0.01226 0.04793 0.01064 0.04127 158 21 H 1S 0.00153 -0.00249 0.01279 0.00197 0.00486 159 2S 0.00193 -0.00161 0.02778 0.00338 0.00985 160 22 O 1S -0.00087 0.00338 -0.01008 -0.00120 -0.00238 161 2S 0.00268 -0.00669 0.02197 0.00204 0.00742 162 2PX 0.00889 -0.01757 0.06627 0.01290 0.02472 163 2PY 0.00037 0.00094 -0.00087 -0.00425 -0.00147 164 2PZ 0.00866 -0.01316 0.06207 0.01558 0.02920 165 3S 0.00062 -0.01748 0.05594 0.00874 0.00524 166 3PX 0.00485 -0.01409 0.05224 0.01129 0.01697 167 3PY -0.00012 0.00346 -0.00652 -0.00476 -0.00073 168 3PZ 0.00749 -0.00983 0.05296 0.01507 0.02887 169 4XX -0.00003 0.00044 -0.00443 -0.00134 -0.00169 170 4YY 0.00025 0.00059 0.00046 0.00067 0.00094 171 4ZZ 0.00030 0.00092 0.00040 -0.00037 0.00115 172 4XY -0.00038 0.00095 -0.00295 -0.00044 -0.00067 173 4XZ -0.00027 0.00084 -0.00236 -0.00032 -0.00077 174 4YZ -0.00036 0.00061 -0.00133 0.00013 -0.00079 175 23 O 1S 0.00002 -0.00146 0.00291 0.00133 0.00101 176 2S -0.00038 0.00284 -0.00861 -0.00305 -0.00527 177 2PX -0.00122 0.00717 -0.00221 -0.00518 -0.00201 178 2PY -0.00050 0.00170 -0.00768 -0.00657 -0.00397 179 2PZ -0.00102 0.00619 0.00801 0.00389 0.00418 180 3S 0.00101 0.00705 -0.01492 -0.00946 0.00558 181 3PX -0.00035 0.00720 0.00160 -0.00442 0.00313 182 3PY -0.00003 0.00141 -0.00584 -0.00675 -0.00125 183 3PZ -0.00184 0.00706 0.00302 0.00182 -0.00072 184 4XX 0.00036 -0.00081 0.00128 0.00060 0.00032 185 4YY -0.00018 -0.00013 -0.00076 0.00003 -0.00104 186 4ZZ -0.00033 0.00024 -0.00126 -0.00029 -0.00124 187 4XY 0.00006 0.00026 0.00034 0.00010 0.00031 188 4XZ 0.00003 -0.00020 0.00061 0.00015 0.00021 189 4YZ -0.00003 0.00005 -0.00071 -0.00019 -0.00044 6 7 8 9 10 6 3S 0.29356 7 3PX -0.03135 0.13457 8 3PY -0.00443 0.02086 0.05436 9 3PZ -0.02128 0.05104 0.00139 0.08688 10 4XX -0.01007 -0.00215 -0.00209 -0.00293 0.00127 11 4YY 0.00408 -0.00070 0.00642 -0.00124 -0.00040 12 4ZZ -0.00795 0.00300 -0.00273 0.00383 0.00022 13 4XY -0.00191 -0.00336 -0.00167 -0.00001 0.00012 14 4XZ -0.00466 0.00247 0.00207 0.00273 -0.00009 15 4YZ -0.00247 0.00016 0.00083 -0.00367 0.00033 16 2 H 1S 0.11157 -0.00248 0.08502 -0.01079 -0.00811 17 2S 0.03261 0.00815 0.07297 0.00334 -0.00547 18 3 C 1S -0.01204 -0.00123 0.01123 -0.01450 0.00275 19 2S 0.03990 0.00105 -0.02913 0.03845 -0.00570 20 2PX 0.00228 0.13404 0.01796 0.08769 -0.00647 21 2PY 0.05280 0.00033 -0.00611 0.07192 -0.00277 22 2PZ -0.16228 0.05750 0.06278 -0.04941 0.00710 23 3S -0.02059 -0.00533 -0.01665 0.00408 -0.00163 24 3PX -0.01951 0.08767 0.01809 0.04372 -0.00327 25 3PY 0.00712 0.01721 0.00191 0.04173 -0.00219 26 3PZ -0.03123 0.03952 0.01564 0.00713 0.00056 27 4XX -0.00339 0.00206 0.00127 -0.00047 0.00031 28 4YY -0.00244 0.00142 0.00390 -0.00120 -0.00012 29 4ZZ 0.00650 -0.00442 -0.00290 -0.00262 0.00007 30 4XY 0.00289 0.00489 -0.00013 0.00337 -0.00022 31 4XZ 0.00011 -0.00561 -0.00002 -0.00236 0.00014 32 4YZ -0.01073 0.00132 -0.00060 -0.00332 0.00052 33 4 H 1S -0.05136 -0.00537 0.00706 -0.01816 0.00274 34 2S -0.05570 -0.00627 0.00968 -0.03605 0.00426 35 5 C 1S 0.00706 -0.00155 -0.00344 0.00614 0.00018 36 2S -0.01922 0.00071 0.00954 -0.01691 -0.00032 37 2PX -0.03008 -0.03301 0.01633 -0.02826 0.00004 38 2PY -0.02492 0.01267 -0.00507 -0.02794 -0.00146 39 2PZ 0.04786 -0.01349 -0.00176 0.01867 0.00054 40 3S -0.00699 0.02002 0.02323 0.02045 -0.00182 41 3PX -0.00548 -0.02960 0.00541 -0.01331 0.00032 42 3PY -0.01195 0.02141 0.00733 0.00760 -0.00178 43 3PZ 0.00647 -0.02112 0.00345 -0.02030 0.00101 44 4XX 0.00071 -0.00118 0.00002 -0.00014 0.00010 45 4YY 0.00177 -0.00133 -0.00120 -0.00025 -0.00014 46 4ZZ 0.00061 0.00192 -0.00061 0.00243 0.00001 47 4XY 0.00033 0.00702 0.00063 0.00475 -0.00025 48 4XZ -0.00094 0.00233 0.00008 -0.00025 -0.00002 49 4YZ -0.00699 0.00236 0.00322 -0.00245 0.00016 50 6 H 1S 0.03976 0.00069 -0.00619 0.02891 -0.00008 51 2S 0.04600 0.00682 -0.01435 0.04555 -0.00094 52 7 C 1S 0.02759 -0.00343 -0.01020 -0.00252 -0.00044 53 2S -0.02935 0.00830 0.00626 0.00976 -0.00028 54 2PX 0.01388 -0.09452 -0.00784 -0.02867 0.00117 55 2PY -0.03316 0.02860 -0.01048 0.01663 -0.00089 56 2PZ -0.02657 -0.04063 0.02201 -0.04661 0.00130 57 3S -0.04354 0.01187 0.00697 -0.00803 0.00016 58 3PX 0.01187 -0.08214 -0.00689 -0.03536 0.00161 59 3PY -0.00697 0.00690 -0.01224 -0.00961 0.00008 60 3PZ -0.00802 -0.03537 0.00961 -0.03040 0.00069 61 4XX 0.00016 0.00162 -0.00008 0.00069 0.00004 62 4YY 0.00058 -0.00113 0.00026 -0.00130 -0.00005 63 4ZZ 0.00039 -0.00100 0.00042 0.00006 0.00011 64 4XY -0.00050 -0.00039 0.00061 0.00089 -0.00008 65 4XZ -0.00045 -0.00136 0.00046 -0.00148 0.00005 66 4YZ -0.00199 0.00057 0.00084 -0.00190 0.00002 67 8 H 1S 0.00684 -0.00885 0.00887 -0.00706 0.00003 68 2S 0.01579 -0.02051 0.00300 -0.01989 0.00000 69 9 C 1S 0.00108 -0.00169 0.00483 0.00524 -0.00217 70 2S 0.01380 0.01259 -0.01501 -0.01806 0.00325 71 2PX -0.06881 -0.04390 0.00852 0.05918 0.00835 72 2PY 0.03173 0.03957 -0.01130 -0.02974 0.00373 73 2PZ 0.09340 0.03898 -0.01734 -0.04187 0.00582 74 3S -0.00960 -0.01345 -0.02718 -0.03145 0.00542 75 3PX -0.01392 -0.02375 0.00356 0.02816 0.00302 76 3PY 0.00117 0.02540 -0.00174 -0.00868 0.00205 77 3PZ 0.02437 0.02247 -0.00470 -0.01694 0.00314 78 4XX 0.00363 -0.00668 -0.00209 -0.00403 0.00072 79 4YY -0.00155 0.00045 0.00350 0.00122 -0.00030 80 4ZZ -0.00028 0.00567 -0.00006 0.00431 -0.00057 81 4XY -0.00384 -0.00178 -0.00226 0.00329 0.00043 82 4XZ -0.00794 -0.00103 0.00120 0.00202 0.00031 83 4YZ 0.00518 0.00284 0.00179 -0.00106 0.00007 84 10 C 1S 0.00063 0.00005 -0.00297 -0.00497 0.00045 85 2S -0.00690 -0.00391 0.00873 0.00965 -0.00095 86 2PX -0.01493 0.01466 0.02169 -0.02705 0.00047 87 2PY -0.02630 -0.01498 0.01261 0.01784 -0.00243 88 2PZ -0.01128 -0.00689 -0.01257 0.01018 -0.00109 89 3S -0.00944 0.02904 0.02681 0.03636 -0.00264 90 3PX -0.01044 0.00963 0.01197 -0.01673 -0.00002 91 3PY -0.01954 -0.00004 0.01613 0.01327 -0.00159 92 3PZ -0.00763 -0.00019 -0.00304 0.01047 -0.00061 93 4XX -0.00068 0.00403 0.00000 0.00058 -0.00003 94 4YY 0.00049 -0.00173 -0.00037 -0.00042 0.00006 95 4ZZ 0.00034 -0.00215 0.00033 -0.00125 0.00010 96 4XY -0.00074 -0.00167 -0.00002 0.00246 0.00019 97 4XZ 0.00067 0.00002 0.00076 -0.00127 0.00006 98 4YZ 0.00238 0.00205 -0.00053 -0.00114 0.00022 99 11 H 1S -0.03973 0.00861 -0.00046 0.01725 -0.00315 100 2S -0.04434 0.02827 0.00503 0.03714 -0.00458 101 12 H 1S -0.00713 0.02216 0.00996 -0.01260 -0.00032 102 2S -0.00383 0.02883 0.00251 -0.01211 -0.00043 103 13 H 1S 0.01433 -0.00149 0.00439 -0.00934 0.00148 104 2S 0.01286 -0.01140 0.00185 -0.01852 0.00239 105 14 H 1S -0.01004 -0.02695 -0.01210 0.00690 0.00852 106 2S -0.00441 -0.04469 -0.01397 -0.00203 0.00744 107 15 C 1S -0.00368 0.00194 0.00126 0.00180 0.00012 108 2S 0.00582 -0.00377 -0.00124 -0.00621 -0.00003 109 2PX 0.01153 -0.00373 -0.00221 -0.01195 -0.00057 110 2PY 0.01395 -0.01395 0.00028 -0.01124 -0.00046 111 2PZ 0.00543 0.00371 -0.00570 0.00116 -0.00027 112 3S 0.00444 -0.00692 -0.00086 -0.00892 0.00036 113 3PX 0.00018 -0.00163 0.00250 -0.00283 -0.00002 114 3PY 0.00334 -0.01834 -0.00134 -0.01095 0.00026 115 3PZ -0.00744 0.00651 0.00363 0.00588 0.00012 116 4XX -0.00272 0.00165 0.00214 0.00122 0.00011 117 4YY 0.00081 -0.00111 -0.00083 -0.00031 -0.00009 118 4ZZ 0.00177 -0.00018 -0.00125 -0.00035 -0.00006 119 4XY 0.00033 0.00147 0.00048 0.00065 -0.00003 120 4XZ -0.00332 0.00067 0.00188 0.00154 0.00013 121 4YZ -0.00359 0.00202 0.00136 0.00160 0.00013 122 16 C 1S -0.00191 -0.00291 0.00120 -0.00260 0.00024 123 2S -0.00263 0.00730 0.00026 0.00499 -0.00030 124 2PX 0.00496 0.01487 -0.01266 -0.00067 0.00127 125 2PY -0.00299 0.01429 -0.00282 0.01855 -0.00119 126 2PZ -0.00920 0.02575 -0.00904 -0.00178 0.00139 127 3S -0.00973 0.00298 0.00288 -0.00039 0.00013 128 3PX 0.00118 0.01714 -0.00775 0.00679 0.00033 129 3PY -0.00633 -0.01236 0.00361 -0.00140 0.00014 130 3PZ -0.00802 0.01411 -0.00454 -0.00698 0.00142 131 4XX 0.00043 0.00098 -0.00086 -0.00015 -0.00003 132 4YY 0.00088 -0.00024 -0.00030 -0.00009 0.00002 133 4ZZ -0.00051 -0.00054 0.00100 -0.00011 0.00000 134 4XY -0.00001 -0.00373 -0.00080 -0.00275 0.00022 135 4XZ 0.00077 0.00234 -0.00078 0.00178 -0.00009 136 4YZ 0.00202 -0.00404 -0.00121 -0.00259 0.00017 137 17 C 1S 0.00643 -0.00004 0.00140 0.00539 -0.00117 138 2S -0.00115 -0.00216 -0.00541 -0.00890 0.00203 139 2PX -0.00328 -0.06339 -0.00958 -0.04567 0.00413 140 2PY -0.00311 -0.01664 0.00036 -0.02345 0.00260 141 2PZ 0.03658 -0.06050 -0.02169 -0.04285 0.00356 142 3S 0.01385 -0.01592 -0.01742 -0.01386 0.00247 143 3PX -0.00397 -0.04196 -0.00784 -0.03717 0.00353 144 3PY -0.00071 -0.02789 -0.00033 -0.02219 0.00196 145 3PZ 0.01977 -0.03869 -0.01251 -0.02312 0.00187 146 4XX 0.00639 -0.00377 -0.00275 -0.00391 -0.00016 147 4YY -0.00161 0.00109 0.00074 0.00119 -0.00007 148 4ZZ -0.00389 0.00145 0.00224 0.00186 0.00014 149 4XY -0.00038 -0.00156 0.00189 -0.00098 -0.00005 150 4XZ 0.00235 -0.00458 -0.00115 -0.00211 -0.00007 151 4YZ 0.00168 -0.00232 0.00026 0.00021 -0.00008 152 18 H 1S 0.01208 -0.00157 -0.00876 -0.00401 -0.00031 153 2S 0.02082 -0.00648 -0.01473 -0.00775 -0.00056 154 19 H 1S 0.00796 -0.02138 0.00249 -0.01045 0.00033 155 2S 0.00730 -0.03645 0.00298 -0.02163 0.00129 156 20 H 1S -0.02750 0.02254 0.01070 0.00693 0.00073 157 2S -0.03278 0.04294 0.01627 0.02357 -0.00068 158 21 H 1S -0.01620 0.00529 0.01054 0.00920 0.00061 159 2S -0.02885 0.01286 0.01948 0.01837 0.00067 160 22 O 1S 0.00145 -0.00263 0.00207 -0.00642 0.00006 161 2S 0.00390 0.00683 -0.00694 0.01295 -0.00007 162 2PX -0.04870 0.04550 0.02807 0.03115 0.00328 163 2PY -0.02108 -0.01181 -0.00721 0.01287 0.00016 164 2PZ -0.09214 0.03822 0.05304 0.04298 0.00251 165 3S -0.02046 0.02387 -0.00110 0.02510 -0.00018 166 3PX -0.04106 0.03455 0.02404 0.02364 0.00192 167 3PY -0.00958 -0.01159 -0.00615 0.00742 -0.00012 168 3PZ -0.06531 0.03391 0.03856 0.03638 0.00158 169 4XX 0.00033 -0.00301 -0.00034 -0.00159 0.00023 170 4YY 0.00178 0.00115 0.00060 -0.00051 -0.00007 171 4ZZ 0.00201 0.00059 -0.00102 0.00014 -0.00017 172 4XY 0.00204 -0.00209 -0.00096 -0.00127 -0.00014 173 4XZ 0.00053 -0.00173 -0.00002 -0.00067 -0.00003 174 4YZ 0.00375 -0.00076 -0.00165 -0.00120 -0.00017 175 23 O 1S 0.00457 0.00208 -0.00260 0.00092 -0.00012 176 2S -0.01157 -0.00614 0.00614 -0.00469 0.00034 177 2PX -0.01283 -0.00673 0.01518 -0.00523 0.00028 178 2PY -0.00840 -0.00804 -0.00077 -0.00886 0.00028 179 2PZ -0.00222 -0.00040 0.01152 0.00887 -0.00064 180 3S -0.00784 -0.01132 0.00440 0.00200 -0.00003 181 3PX -0.00783 -0.00336 0.01146 0.00046 -0.00008 182 3PY -0.00526 -0.00638 -0.00116 -0.00585 0.00023 183 3PZ -0.00102 -0.00407 0.00956 0.00420 -0.00059 184 4XX -0.00078 0.00132 0.00004 0.00027 0.00006 185 4YY -0.00018 -0.00066 0.00002 -0.00119 0.00002 186 4ZZ 0.00069 -0.00124 -0.00035 -0.00071 -0.00001 187 4XY -0.00056 0.00016 0.00050 0.00023 -0.00001 188 4XZ -0.00010 0.00064 -0.00005 0.00038 0.00001 189 4YZ 0.00019 -0.00054 0.00017 -0.00034 0.00004 11 12 13 14 15 11 4YY 0.00185 12 4ZZ -0.00083 0.00134 13 4XY -0.00016 0.00014 0.00038 14 4XZ 0.00034 0.00007 -0.00002 0.00090 15 4YZ -0.00008 -0.00006 -0.00024 -0.00012 0.00071 16 2 H 1S 0.01662 -0.01016 -0.00237 0.00185 -0.00063 17 2S 0.01575 -0.00812 -0.00162 0.00344 -0.00082 18 3 C 1S 0.00161 -0.00434 -0.00115 0.00133 0.00435 19 2S -0.00337 0.00759 0.00233 -0.00236 -0.00871 20 2PX -0.00018 0.00511 -0.00459 0.01200 -0.00393 21 2PY -0.01232 0.00900 -0.00024 -0.00174 0.00305 22 2PZ 0.00173 0.00395 -0.00387 0.00221 0.00980 23 3S -0.00546 0.00806 0.00182 -0.00125 -0.00542 24 3PX -0.00019 0.00416 -0.00308 0.00835 -0.00080 25 3PY -0.00297 0.00397 0.00027 0.00080 -0.00012 26 3PZ 0.00071 0.00238 -0.00168 0.00240 0.00183 27 4XX -0.00004 -0.00013 -0.00014 0.00008 0.00041 28 4YY 0.00096 -0.00047 -0.00005 0.00026 -0.00008 29 4ZZ -0.00069 0.00016 0.00003 -0.00040 0.00031 30 4XY 0.00013 -0.00017 0.00001 -0.00009 -0.00014 31 4XZ 0.00045 -0.00046 0.00021 0.00017 -0.00007 32 4YZ -0.00038 0.00038 0.00005 -0.00030 0.00039 33 4 H 1S -0.00556 0.00659 -0.00010 -0.00402 0.00406 34 2S -0.00527 0.00408 -0.00095 -0.00382 0.00629 35 5 C 1S -0.00185 0.00103 -0.00017 -0.00043 0.00123 36 2S 0.00428 -0.00218 0.00048 0.00068 -0.00226 37 2PX -0.00018 0.00229 -0.00264 0.00707 -0.00036 38 2PY 0.00989 -0.00349 0.00132 0.00076 -0.00717 39 2PZ -0.00142 0.00131 -0.00153 0.00333 0.00061 40 3S 0.00642 -0.00234 0.00039 0.00340 -0.00410 41 3PX -0.00066 0.00170 -0.00147 0.00530 -0.00031 42 3PY 0.00506 -0.00134 0.00021 0.00078 -0.00249 43 3PZ -0.00003 -0.00003 -0.00093 0.00191 0.00173 44 4XX -0.00018 0.00002 -0.00005 -0.00005 0.00019 45 4YY -0.00003 0.00017 0.00007 -0.00008 -0.00038 46 4ZZ -0.00025 0.00009 0.00001 0.00001 0.00028 47 4XY -0.00002 0.00023 -0.00017 0.00047 -0.00009 48 4XZ 0.00012 0.00001 0.00005 0.00007 -0.00005 49 4YZ 0.00015 0.00012 -0.00015 0.00009 0.00029 50 6 H 1S -0.00253 0.00052 -0.00010 0.00007 0.00104 51 2S -0.00367 0.00154 -0.00001 0.00002 0.00036 52 7 C 1S -0.00079 -0.00044 -0.00018 -0.00002 -0.00037 53 2S 0.00055 -0.00001 0.00039 -0.00048 0.00055 54 2PX -0.00141 -0.00073 -0.00017 -0.00135 -0.00099 55 2PY 0.00117 -0.00036 0.00082 -0.00009 0.00066 56 2PZ -0.00177 0.00002 -0.00109 -0.00096 0.00217 57 3S 0.00058 0.00039 0.00049 -0.00045 0.00199 58 3PX -0.00113 -0.00100 0.00039 -0.00136 -0.00057 59 3PY -0.00026 -0.00042 0.00061 -0.00046 0.00084 60 3PZ -0.00130 0.00006 -0.00089 -0.00148 0.00190 61 4XX -0.00005 0.00011 0.00008 0.00005 -0.00002 62 4YY 0.00037 -0.00018 -0.00010 0.00001 -0.00011 63 4ZZ -0.00018 0.00007 0.00000 0.00011 0.00007 64 4XY 0.00010 0.00000 -0.00018 0.00011 0.00008 65 4XZ 0.00001 0.00011 -0.00011 0.00039 0.00003 66 4YZ 0.00011 -0.00007 0.00008 -0.00003 -0.00021 67 8 H 1S 0.00087 -0.00035 -0.00061 0.00011 -0.00036 68 2S 0.00156 -0.00131 -0.00078 -0.00002 -0.00046 69 9 C 1S 0.00156 -0.00143 0.00238 0.00437 -0.00280 70 2S -0.00345 0.00169 -0.00462 -0.00809 0.00538 71 2PX 0.00282 -0.00375 0.00337 0.00315 -0.00632 72 2PY -0.00944 0.00316 0.00344 -0.00565 -0.00256 73 2PZ -0.00290 -0.00993 -0.00553 -0.00345 0.00441 74 3S -0.00724 0.00263 -0.00421 -0.01029 0.00641 75 3PX 0.00228 -0.00258 0.00160 0.00109 -0.00361 76 3PY -0.00365 0.00115 0.00156 -0.00311 -0.00078 77 3PZ -0.00214 -0.00367 -0.00259 -0.00117 0.00221 78 4XX -0.00025 -0.00050 0.00023 -0.00024 -0.00007 79 4YY 0.00084 -0.00035 -0.00017 0.00032 0.00012 80 4ZZ -0.00041 0.00080 0.00011 0.00005 -0.00032 81 4XY -0.00024 0.00003 0.00014 0.00001 -0.00019 82 4XZ 0.00014 0.00018 0.00017 0.00018 -0.00010 83 4YZ 0.00018 -0.00051 -0.00025 0.00001 0.00011 84 10 C 1S -0.00142 0.00046 0.00079 -0.00011 -0.00080 85 2S 0.00319 -0.00115 -0.00142 0.00021 0.00154 86 2PX -0.00069 0.00134 0.00048 0.00108 -0.00075 87 2PY 0.00808 -0.00239 -0.00547 0.00207 0.00493 88 2PZ 0.00084 -0.00022 -0.00059 -0.00078 0.00059 89 3S 0.00575 -0.00201 -0.00198 0.00035 0.00157 90 3PX 0.00022 0.00032 0.00015 0.00028 -0.00036 91 3PY 0.00556 -0.00155 -0.00250 0.00257 0.00196 92 3PZ 0.00032 0.00032 -0.00042 -0.00025 0.00007 93 4XX -0.00010 0.00014 0.00020 0.00013 -0.00011 94 4YY 0.00009 -0.00005 -0.00026 -0.00024 0.00023 95 4ZZ -0.00023 0.00001 0.00012 -0.00004 -0.00014 96 4XY 0.00016 -0.00019 0.00005 0.00006 -0.00017 97 4XZ -0.00006 0.00004 0.00001 0.00006 -0.00001 98 4YZ -0.00012 -0.00025 -0.00011 -0.00007 0.00011 99 11 H 1S -0.00269 0.00875 0.00196 -0.00197 -0.00112 100 2S -0.00207 0.00871 0.00230 0.00141 -0.00287 101 12 H 1S -0.00102 0.00149 0.00087 0.00039 -0.00054 102 2S -0.00202 0.00252 0.00114 0.00119 -0.00035 103 13 H 1S -0.00152 -0.00049 0.00075 -0.00039 -0.00062 104 2S -0.00248 -0.00056 0.00054 -0.00038 -0.00067 105 14 H 1S -0.00238 -0.00292 0.00078 -0.00297 -0.00156 106 2S -0.00166 -0.00322 0.00206 -0.00037 -0.00201 107 15 C 1S 0.00016 0.00000 -0.00009 -0.00028 -0.00002 108 2S -0.00029 0.00021 0.00009 0.00103 0.00011 109 2PX 0.00007 0.00019 0.00001 0.00039 0.00014 110 2PY 0.00011 -0.00036 0.00032 -0.00031 0.00006 111 2PZ 0.00020 0.00013 -0.00026 -0.00035 -0.00013 112 3S -0.00018 0.00015 0.00023 0.00132 0.00028 113 3PX 0.00014 -0.00032 0.00004 -0.00112 0.00004 114 3PY -0.00009 -0.00034 0.00020 -0.00033 0.00009 115 3PZ 0.00009 0.00010 -0.00030 -0.00019 -0.00027 116 4XX 0.00000 -0.00001 -0.00007 -0.00008 -0.00004 117 4YY 0.00002 0.00000 0.00007 0.00004 0.00001 118 4ZZ 0.00000 -0.00003 -0.00001 -0.00008 -0.00002 119 4XY -0.00001 0.00002 0.00002 0.00005 0.00001 120 4XZ -0.00001 0.00001 0.00000 0.00002 -0.00003 121 4YZ -0.00004 0.00006 0.00000 0.00017 0.00001 122 16 C 1S -0.00007 0.00001 -0.00027 -0.00049 -0.00025 123 2S 0.00036 0.00038 0.00025 0.00107 0.00040 124 2PX -0.00064 0.00194 0.00123 0.00619 0.00130 125 2PY 0.00103 -0.00083 0.00074 -0.00141 0.00016 126 2PZ -0.00063 0.00185 0.00073 0.00555 0.00105 127 3S 0.00170 0.00004 0.00048 0.00208 0.00116 128 3PX -0.00053 0.00198 0.00048 0.00506 0.00053 129 3PY 0.00098 -0.00133 0.00017 -0.00188 0.00013 130 3PZ -0.00051 0.00116 0.00049 0.00352 0.00100 131 4XX -0.00004 0.00004 -0.00002 0.00011 0.00003 132 4YY -0.00001 -0.00003 0.00003 0.00004 0.00003 133 4ZZ 0.00001 -0.00004 -0.00007 -0.00023 -0.00008 134 4XY -0.00012 0.00003 0.00009 0.00026 0.00010 135 4XZ 0.00006 -0.00003 0.00008 -0.00006 -0.00001 136 4YZ -0.00007 -0.00005 0.00009 0.00011 0.00008 137 17 C 1S 0.00008 -0.00041 -0.00011 -0.00101 -0.00033 138 2S -0.00132 0.00005 0.00072 0.00281 0.00076 139 2PX -0.00200 0.00061 0.00214 0.00601 0.00200 140 2PY -0.00199 0.00069 -0.00057 0.00293 -0.00008 141 2PZ -0.00090 -0.00119 0.00182 0.00182 0.00168 142 3S -0.00286 0.00019 0.00121 0.00361 0.00034 143 3PX -0.00204 0.00070 0.00115 0.00414 0.00204 144 3PY 0.00003 -0.00085 0.00008 0.00154 0.00065 145 3PZ -0.00072 -0.00039 0.00128 0.00210 0.00043 146 4XX 0.00001 -0.00010 -0.00002 -0.00029 0.00009 147 4YY 0.00015 0.00002 -0.00001 0.00009 0.00000 148 4ZZ -0.00003 0.00004 -0.00003 -0.00001 -0.00010 149 4XY 0.00011 -0.00014 -0.00001 -0.00024 -0.00002 150 4XZ 0.00007 -0.00016 0.00011 -0.00027 0.00001 151 4YZ 0.00014 -0.00021 -0.00003 -0.00044 -0.00005 152 18 H 1S -0.00002 0.00003 -0.00004 0.00001 0.00002 153 2S -0.00005 -0.00026 0.00022 -0.00094 0.00021 154 19 H 1S -0.00020 -0.00034 -0.00021 -0.00086 -0.00012 155 2S -0.00042 -0.00109 -0.00013 -0.00196 -0.00006 156 20 H 1S -0.00119 0.00145 -0.00043 0.00289 -0.00033 157 2S -0.00045 0.00205 -0.00066 0.00206 -0.00100 158 21 H 1S -0.00012 -0.00010 -0.00014 -0.00018 -0.00016 159 2S 0.00015 -0.00040 -0.00043 -0.00174 -0.00049 160 22 O 1S 0.00031 0.00003 0.00009 -0.00002 0.00011 161 2S -0.00072 -0.00014 -0.00028 0.00003 -0.00026 162 2PX -0.00077 0.00034 -0.00102 0.00068 -0.00025 163 2PY 0.00000 -0.00011 -0.00006 -0.00042 -0.00032 164 2PZ 0.00015 0.00078 -0.00019 0.00165 -0.00033 165 3S -0.00078 0.00104 -0.00071 0.00046 0.00033 166 3PX -0.00033 0.00043 -0.00084 0.00008 -0.00012 167 3PY 0.00010 -0.00035 0.00010 -0.00087 -0.00035 168 3PZ 0.00028 0.00031 -0.00031 0.00070 -0.00054 169 4XX -0.00008 -0.00007 0.00009 0.00016 0.00002 170 4YY 0.00004 -0.00002 -0.00001 0.00008 -0.00002 171 4ZZ 0.00001 -0.00003 -0.00003 -0.00015 -0.00008 172 4XY 0.00002 -0.00001 0.00002 0.00003 -0.00001 173 4XZ 0.00005 -0.00005 0.00005 -0.00011 -0.00001 174 4YZ 0.00004 -0.00006 -0.00001 -0.00017 0.00001 175 23 O 1S -0.00012 -0.00010 0.00009 0.00001 0.00003 176 2S 0.00021 0.00019 -0.00022 0.00001 0.00002 177 2PX 0.00017 -0.00013 -0.00113 -0.00181 -0.00051 178 2PY -0.00052 0.00023 -0.00053 0.00036 -0.00004 179 2PZ 0.00104 -0.00054 -0.00061 -0.00291 -0.00067 180 3S 0.00004 0.00037 -0.00019 0.00034 -0.00034 181 3PX 0.00017 -0.00021 -0.00088 -0.00170 -0.00056 182 3PY -0.00054 0.00038 -0.00043 0.00067 -0.00006 183 3PZ 0.00085 -0.00068 -0.00053 -0.00291 -0.00055 184 4XX -0.00001 0.00007 0.00002 0.00018 0.00003 185 4YY -0.00001 0.00001 -0.00003 0.00004 0.00002 186 4ZZ 0.00000 -0.00008 0.00001 -0.00017 -0.00001 187 4XY 0.00003 -0.00002 -0.00002 -0.00010 -0.00002 188 4XZ 0.00000 -0.00001 0.00003 0.00000 0.00000 189 4YZ 0.00001 0.00000 0.00000 -0.00002 -0.00001 16 17 18 19 20 16 2 H 1S 0.21689 17 2S 0.17480 0.16312 18 3 C 1S 0.01202 0.01331 2.05282 19 2S -0.02505 -0.02557 -0.06255 0.32755 20 2PX 0.00097 0.00977 -0.00140 0.00251 0.35515 21 2PY -0.03529 -0.07177 -0.00097 -0.00036 0.00138 22 2PZ 0.02659 0.04539 -0.00131 -0.00543 -0.03125 23 3S -0.05395 -0.05132 -0.15830 0.24228 0.00293 24 3PX 0.00252 0.00957 0.00113 -0.00315 0.21933 25 3PY -0.00018 -0.00649 -0.00251 0.01344 0.02697 26 3PZ 0.01405 0.02119 -0.00982 0.03047 0.04208 27 4XX -0.00033 0.00003 -0.01240 -0.01304 0.00071 28 4YY 0.00812 0.00887 -0.01693 -0.00310 0.00128 29 4ZZ -0.00390 -0.00647 -0.01781 -0.00166 -0.00664 30 4XY 0.00110 0.00127 0.00134 -0.00254 0.00125 31 4XZ 0.00251 0.00294 0.00350 -0.00743 -0.00287 32 4YZ -0.00540 -0.00315 -0.00175 0.00281 -0.00873 33 4 H 1S -0.02322 -0.02780 -0.06047 0.11438 -0.10771 34 2S -0.02695 -0.03281 -0.01307 0.02614 -0.10365 35 5 C 1S -0.00834 -0.01169 0.01657 -0.03200 -0.00532 36 2S 0.01854 0.02553 -0.03200 0.05429 0.00510 37 2PX 0.00154 -0.00348 -0.00531 0.00507 0.15913 38 2PY 0.03521 0.06911 -0.07761 0.16009 0.00481 39 2PZ -0.00164 -0.01169 -0.00242 0.00891 0.06115 40 3S 0.05322 0.05940 -0.00528 0.03318 0.06257 41 3PX -0.00063 -0.00551 -0.00336 0.00531 0.10962 42 3PY 0.03275 0.04659 -0.01369 0.04242 0.01075 43 3PZ 0.00182 -0.00343 0.00238 -0.01063 0.02032 44 4XX -0.00046 -0.00112 0.00227 -0.00499 -0.00126 45 4YY -0.00128 -0.00111 -0.00698 0.01226 -0.00002 46 4ZZ -0.00063 -0.00081 0.00297 -0.00672 -0.00035 47 4XY 0.00001 0.00060 0.00005 -0.00010 0.01330 48 4XZ 0.00045 0.00118 -0.00043 0.00120 0.00055 49 4YZ 0.00187 0.00241 -0.00025 -0.00026 -0.00001 50 6 H 1S -0.00954 -0.02017 0.01228 -0.02561 0.00302 51 2S -0.01804 -0.02680 0.01413 -0.02480 0.01687 52 7 C 1S -0.00248 -0.00361 -0.00341 0.00805 0.00518 53 2S 0.00754 0.01354 0.00799 -0.01931 -0.01250 54 2PX -0.00733 -0.02065 -0.00013 -0.00050 -0.02108 55 2PY 0.00905 0.02463 0.01143 -0.02690 -0.00684 56 2PZ -0.00837 -0.02719 0.00945 -0.03038 -0.01522 57 3S 0.00683 0.01579 0.00706 -0.01922 -0.03006 58 3PX -0.00886 -0.02052 -0.00155 0.00072 -0.03301 59 3PY -0.00887 -0.00299 0.00343 -0.00954 -0.01632 60 3PZ -0.00707 -0.01990 0.00614 -0.01691 -0.02828 61 4XX 0.00003 0.00000 0.00018 -0.00032 0.00004 62 4YY 0.00087 0.00156 -0.00185 0.00428 -0.00018 63 4ZZ -0.00035 -0.00131 0.00103 -0.00218 0.00229 64 4XY 0.00061 0.00078 0.00017 -0.00048 0.00264 65 4XZ 0.00011 -0.00002 -0.00043 0.00068 0.00707 66 4YZ 0.00036 0.00046 -0.00123 0.00226 0.00037 67 8 H 1S 0.00167 -0.00097 -0.00834 0.01854 0.00155 68 2S -0.00097 -0.00327 -0.01169 0.02553 -0.00346 69 9 C 1S 0.01192 0.01495 -0.00306 0.00583 0.00800 70 2S -0.02350 -0.02651 0.00645 -0.01548 -0.01868 71 2PX 0.02591 0.05281 -0.00664 0.01796 -0.01459 72 2PY -0.03151 -0.05871 0.00144 -0.00333 -0.00706 73 2PZ -0.02255 -0.04427 0.01299 -0.03365 -0.02311 74 3S -0.07034 -0.07134 0.00807 -0.01543 -0.07164 75 3PX 0.02243 0.03189 -0.00507 0.01254 -0.00726 76 3PY -0.00897 -0.01736 0.00350 -0.00783 -0.01742 77 3PZ -0.01991 -0.02752 0.00772 -0.01717 -0.00500 78 4XX -0.00107 -0.00228 0.00040 -0.00111 -0.00870 79 4YY 0.00654 0.00714 0.00066 -0.00161 -0.00031 80 4ZZ -0.00226 -0.00258 -0.00193 0.00383 0.00968 81 4XY -0.00353 -0.00143 -0.00036 0.00095 -0.00075 82 4XZ 0.00070 0.00284 0.00028 -0.00057 -0.00042 83 4YZ 0.00328 0.00149 0.00043 -0.00131 0.00132 84 10 C 1S -0.00735 -0.00920 -0.00268 0.00518 0.00449 85 2S 0.01455 0.01851 0.00477 -0.00902 -0.01317 86 2PX -0.00327 -0.01493 -0.00575 0.00901 0.01475 87 2PY 0.03619 0.05934 0.00391 -0.00924 0.01092 88 2PZ 0.00280 0.01380 0.00545 -0.01011 -0.01766 89 3S 0.04866 0.05328 0.01276 -0.02472 -0.01193 90 3PX 0.00062 -0.00390 -0.00401 0.00652 0.00233 91 3PY 0.03681 0.04916 0.00322 -0.00782 0.02237 92 3PZ 0.00266 0.00734 0.00300 -0.00543 0.00004 93 4XX -0.00016 0.00001 -0.00003 0.00016 0.00104 94 4YY -0.00012 0.00026 -0.00013 0.00028 -0.00171 95 4ZZ -0.00079 -0.00199 -0.00007 -0.00015 0.00005 96 4XY 0.00162 0.00254 -0.00012 0.00054 -0.00063 97 4XZ -0.00031 -0.00110 -0.00034 0.00061 0.00073 98 4YZ -0.00123 -0.00178 0.00016 -0.00069 -0.00022 99 11 H 1S -0.01313 -0.00818 -0.00765 0.01861 0.02815 100 2S -0.01112 -0.00323 -0.01117 0.02682 0.07206 101 12 H 1S -0.00554 -0.01301 -0.00129 0.00195 0.00672 102 2S -0.01239 -0.01781 -0.00201 0.00358 0.02592 103 13 H 1S -0.00709 -0.01833 -0.00054 0.00024 -0.00220 104 2S -0.01348 -0.02633 -0.00112 0.00004 0.00424 105 14 H 1S -0.00866 -0.00363 0.00146 -0.00211 -0.03905 106 2S -0.00561 -0.00187 0.00149 -0.00233 -0.03687 107 15 C 1S 0.00010 0.00086 -0.00021 0.00037 -0.00255 108 2S -0.00067 -0.00313 0.00045 -0.00093 0.01070 109 2PX 0.00114 -0.00343 0.00019 0.00090 0.00183 110 2PY 0.00164 -0.00632 0.00002 0.00104 -0.01263 111 2PZ 0.00106 0.00330 0.00044 0.00038 0.00405 112 3S -0.00023 -0.00303 0.00163 -0.00175 0.00662 113 3PX 0.00045 -0.00209 0.00074 -0.00010 -0.02493 114 3PY -0.00108 -0.00436 -0.00013 0.00005 -0.01589 115 3PZ -0.00048 0.00068 0.00020 -0.00051 0.00431 116 4XX -0.00008 -0.00033 -0.00009 -0.00044 -0.00043 117 4YY 0.00007 0.00029 0.00010 0.00015 -0.00024 118 4ZZ 0.00010 0.00030 -0.00004 0.00045 -0.00040 119 4XY 0.00008 -0.00018 -0.00002 -0.00011 0.00119 120 4XZ -0.00028 -0.00021 -0.00017 -0.00039 -0.00042 121 4YZ -0.00034 0.00030 -0.00001 -0.00058 0.00206 122 16 C 1S -0.00158 -0.00291 -0.00081 0.00203 -0.00961 123 2S 0.00237 0.00462 0.00108 -0.00181 0.02494 124 2PX -0.00430 0.00196 0.00283 -0.00628 0.07964 125 2PY 0.00874 0.01591 0.00030 -0.00018 -0.00869 126 2PZ -0.00434 0.00488 0.00255 -0.00486 0.07392 127 3S 0.01882 0.02529 0.00323 -0.01717 0.02580 128 3PX -0.00227 0.00329 0.00175 -0.00019 0.07631 129 3PY 0.00882 0.00984 0.00071 -0.00701 -0.03393 130 3PZ -0.00334 0.00171 0.00133 -0.00757 0.04357 131 4XX -0.00027 0.00021 -0.00011 0.00030 0.00113 132 4YY 0.00011 0.00003 -0.00013 0.00012 0.00060 133 4ZZ -0.00015 -0.00073 -0.00033 0.00043 -0.00323 134 4XY -0.00109 -0.00139 0.00019 -0.00064 0.00062 135 4XZ 0.00042 0.00109 -0.00001 0.00032 -0.00079 136 4YZ -0.00054 -0.00106 0.00005 -0.00062 -0.00010 137 17 C 1S 0.00352 0.00300 -0.00147 0.00122 -0.00411 138 2S -0.00613 -0.00426 0.00106 -0.00455 0.01445 139 2PX -0.01583 -0.02177 0.00434 -0.01455 0.01847 140 2PY -0.01298 -0.01747 0.00049 -0.00143 0.00663 141 2PZ -0.00548 -0.01240 0.00469 -0.01528 0.00156 142 3S -0.02333 -0.02506 0.00628 0.00377 0.02072 143 3PX -0.01586 -0.01980 0.00386 -0.01647 0.02051 144 3PY 0.00394 0.00221 0.00121 -0.01052 -0.00788 145 3PZ -0.00445 -0.00895 0.00700 -0.00537 0.00982 146 4XX 0.00013 -0.00085 -0.00017 0.00025 -0.00359 147 4YY 0.00115 0.00170 -0.00029 -0.00008 0.00185 148 4ZZ -0.00051 -0.00047 -0.00095 0.00042 -0.00117 149 4XY 0.00130 0.00010 -0.00007 -0.00026 -0.00515 150 4XZ 0.00029 -0.00036 -0.00034 0.00041 -0.00639 151 4YZ 0.00132 0.00092 0.00007 -0.00025 -0.00503 152 18 H 1S 0.00047 0.00155 0.00050 0.00107 0.00435 153 2S 0.00052 0.00166 0.00031 0.00288 -0.01399 154 19 H 1S -0.00200 -0.00900 -0.00026 -0.00090 -0.01476 155 2S -0.00474 -0.01453 -0.00046 -0.00318 -0.04093 156 20 H 1S -0.00756 -0.00513 -0.00109 0.00302 0.02316 157 2S -0.00284 0.00157 -0.00149 0.00769 0.03344 158 21 H 1S -0.00109 -0.00101 -0.00043 -0.00224 -0.00287 159 2S -0.00069 -0.00062 -0.00064 -0.00291 -0.02267 160 22 O 1S 0.00125 -0.00309 -0.00016 0.00196 -0.00628 161 2S -0.00261 0.00678 0.00099 -0.00335 0.01492 162 2PX -0.00526 -0.00003 0.00076 -0.01201 0.02457 163 2PY -0.00239 0.01305 -0.00049 0.00002 -0.00758 164 2PZ -0.00185 0.00160 -0.00063 -0.01549 0.01404 165 3S -0.00517 0.01143 -0.00251 -0.00868 0.03778 166 3PX -0.00311 0.00015 -0.00043 -0.00851 0.01225 167 3PY -0.00103 0.00825 0.00028 0.00157 -0.01627 168 3PZ 0.00062 0.00427 -0.00023 -0.00919 0.00684 169 4XX -0.00048 -0.00078 0.00010 -0.00042 -0.00076 170 4YY 0.00063 -0.00041 -0.00004 0.00018 0.00183 171 4ZZ 0.00015 0.00015 -0.00011 0.00126 -0.00155 172 4XY 0.00034 0.00006 0.00000 0.00055 -0.00050 173 4XZ 0.00032 -0.00008 -0.00013 0.00040 -0.00269 174 4YZ 0.00055 0.00024 -0.00002 0.00061 -0.00133 175 23 O 1S 0.00034 0.00124 0.00017 -0.00032 0.00064 176 2S -0.00088 -0.00302 0.00030 -0.00040 -0.00314 177 2PX -0.00065 -0.00815 -0.00062 -0.00051 -0.02005 178 2PY -0.00349 -0.00103 0.00034 -0.00148 0.00166 179 2PZ 0.00569 -0.00003 -0.00117 0.00069 -0.02970 180 3S -0.00296 -0.00582 -0.00277 0.00563 0.00737 181 3PX -0.00011 -0.00565 -0.00096 0.00146 -0.01781 182 3PY -0.00390 -0.00233 -0.00088 0.00020 0.00989 183 3PZ 0.00487 -0.00050 -0.00122 0.00050 -0.03368 184 4XX -0.00010 0.00025 0.00038 -0.00036 0.00242 185 4YY 0.00003 -0.00002 0.00014 -0.00032 0.00037 186 4ZZ 0.00005 -0.00007 0.00034 -0.00016 -0.00314 187 4XY 0.00015 0.00003 -0.00004 0.00003 -0.00089 188 4XZ -0.00001 0.00015 0.00003 -0.00005 -0.00067 189 4YZ -0.00004 -0.00035 -0.00007 -0.00007 -0.00048 21 22 23 24 25 21 2PY 0.41443 22 2PZ -0.00023 0.40212 23 3S -0.01318 0.04227 0.23666 24 3PX 0.01073 0.03526 0.00654 0.14682 25 3PY 0.13649 0.00084 -0.00804 0.02136 0.05807 26 3PZ 0.01217 0.12272 0.02201 0.04331 0.01312 27 4XX 0.00285 0.00347 -0.00857 0.00095 0.00047 28 4YY -0.01322 0.00402 -0.00280 0.00122 -0.00303 29 4ZZ 0.01342 -0.00166 0.00017 -0.00369 0.00273 30 4XY -0.00159 -0.00728 -0.00508 -0.00039 0.00047 31 4XZ -0.00739 -0.00687 -0.00603 -0.00244 -0.00263 32 4YZ 0.00072 0.01435 0.00534 -0.00323 -0.00013 33 4 H 1S 0.13130 0.20429 0.11162 -0.03752 0.03854 34 2S 0.11572 0.18744 0.05136 -0.03642 0.02569 35 5 C 1S 0.07761 -0.00241 -0.00528 -0.00336 0.01369 36 2S -0.16009 0.00888 0.03319 0.00532 -0.04243 37 2PX -0.00472 0.06115 0.06256 0.10963 -0.01072 38 2PY -0.31360 0.00714 0.12724 -0.00897 -0.09234 39 2PZ -0.00718 0.03632 -0.01565 0.03494 -0.00476 40 3S -0.12722 -0.01568 -0.00850 0.03448 -0.01714 41 3PX 0.00901 0.03494 0.03448 0.07523 -0.00229 42 3PY -0.09233 0.00474 0.01715 0.00230 -0.01732 43 3PZ -0.02059 0.04579 0.00084 0.01981 -0.01293 44 4XX 0.00696 0.00064 -0.00356 -0.00082 0.00164 45 4YY -0.00598 -0.00110 0.01149 -0.00057 -0.00273 46 4ZZ 0.01109 -0.00034 -0.00851 0.00037 0.00483 47 4XY 0.00062 -0.00048 -0.00173 0.00840 0.00185 48 4XZ -0.00204 0.00042 0.00212 0.00081 -0.00050 49 4YZ 0.00121 0.01310 0.00433 0.00212 -0.00016 50 6 H 1S 0.04307 -0.02280 -0.06018 -0.00165 0.01990 51 2S 0.08410 -0.04848 -0.06559 0.00207 0.03591 52 7 C 1S -0.01241 -0.00307 -0.00219 -0.00079 -0.00504 53 2S 0.03302 0.00919 -0.01801 -0.00485 0.01555 54 2PX 0.00143 -0.00883 0.00518 -0.02905 -0.01320 55 2PY 0.03368 0.00518 -0.08499 0.00004 0.04884 56 2PZ 0.03576 0.01474 0.04251 0.00316 -0.01167 57 3S 0.02490 0.04787 -0.00699 -0.00547 0.01195 58 3PX -0.01268 -0.01350 0.02003 -0.02960 -0.02143 59 3PY -0.00509 0.00176 -0.02323 -0.00540 0.00733 60 3PZ 0.02793 0.01868 0.02045 -0.01332 -0.00761 61 4XX 0.00146 0.00054 -0.00182 0.00031 0.00178 62 4YY -0.00989 -0.00142 0.00641 -0.00066 -0.00506 63 4ZZ 0.00349 0.00131 -0.00234 0.00169 0.00134 64 4XY 0.00132 0.00153 -0.00039 0.00147 0.00022 65 4XZ -0.00076 0.00333 0.00340 0.00530 -0.00078 66 4YZ -0.00717 -0.00061 0.00410 0.00031 -0.00249 67 8 H 1S -0.03521 -0.00164 0.05321 -0.00062 -0.03275 68 2S -0.06912 -0.01170 0.05940 -0.00550 -0.04660 69 9 C 1S 0.00177 -0.01006 0.00445 0.00641 0.00522 70 2S -0.00611 0.02653 -0.01031 -0.01376 -0.00969 71 2PX 0.00155 -0.04034 -0.01306 -0.02221 0.01513 72 2PY 0.00385 0.00503 0.01033 -0.00644 0.00586 73 2PZ -0.01220 0.03950 -0.02963 -0.01983 -0.03845 74 3S 0.00863 0.03254 0.01325 -0.04950 -0.02284 75 3PX -0.01112 -0.03982 -0.00856 -0.01467 0.00355 76 3PY 0.00438 0.01673 -0.00848 -0.01148 0.00722 77 3PZ -0.00145 0.02931 -0.00547 -0.00461 -0.01771 78 4XX -0.00081 -0.00240 -0.00076 -0.00586 -0.00178 79 4YY -0.00172 0.00373 -0.00258 0.00026 -0.00013 80 4ZZ 0.00409 -0.00456 0.00336 0.00567 0.00314 81 4XY 0.00158 -0.00273 -0.00144 -0.00151 0.00105 82 4XZ -0.00099 0.00335 -0.00060 0.00016 0.00100 83 4YZ -0.00070 0.00275 -0.00064 0.00078 -0.00167 84 10 C 1S -0.00369 -0.00385 0.01311 0.00380 -0.00348 85 2S 0.00692 0.00530 -0.02268 -0.00985 0.00517 86 2PX -0.01710 -0.00025 0.06530 0.02459 -0.01160 87 2PY -0.01171 0.02808 -0.01717 0.01253 -0.00780 88 2PZ 0.01848 -0.00079 -0.04684 -0.01384 0.02514 89 3S 0.02744 0.02149 -0.06191 -0.01099 0.02380 90 3PX -0.02113 0.00156 0.03593 0.00871 -0.01072 91 3PY -0.00754 0.02812 -0.01389 0.01969 0.00107 92 3PZ 0.01412 0.00024 -0.02412 -0.00260 0.01506 93 4XX 0.00096 0.00004 -0.00046 0.00163 0.00205 94 4YY -0.00189 0.00034 0.00085 -0.00143 -0.00180 95 4ZZ 0.00125 -0.00056 0.00166 -0.00045 -0.00059 96 4XY -0.00033 -0.00079 -0.00174 -0.00133 0.00012 97 4XZ -0.00126 0.00051 0.00292 0.00088 -0.00124 98 4YZ -0.00093 0.00099 -0.00025 -0.00013 -0.00139 99 11 H 1S 0.01507 -0.01740 0.02092 0.01981 0.02578 100 2S 0.02256 -0.02836 0.02508 0.04660 0.03337 101 12 H 1S 0.00025 -0.00058 0.02356 0.01369 0.00498 102 2S 0.00482 0.00549 0.02297 0.02956 0.00938 103 13 H 1S -0.00239 -0.00167 0.01612 -0.00419 -0.01297 104 2S -0.00404 0.00327 0.02477 0.00013 -0.01711 105 14 H 1S -0.00247 -0.01314 -0.01503 -0.03448 -0.00227 106 2S 0.00132 -0.01423 -0.01376 -0.02833 -0.00083 107 15 C 1S -0.00074 -0.00130 0.00095 -0.00300 -0.00022 108 2S 0.00231 0.00345 0.00127 0.01040 0.00173 109 2PX 0.00183 -0.00043 0.00188 0.00523 0.00230 110 2PY -0.00063 -0.00513 0.00091 -0.00694 -0.00236 111 2PZ -0.00065 -0.00103 -0.00741 0.00285 -0.00161 112 3S 0.00143 0.00527 0.00125 0.00936 0.00196 113 3PX -0.00075 -0.00664 0.00036 -0.01784 -0.00140 114 3PY -0.00148 -0.00358 0.00330 -0.00999 -0.00366 115 3PZ -0.00234 -0.00296 0.00191 -0.00055 -0.00216 116 4XX -0.00025 -0.00041 0.00161 -0.00123 -0.00034 117 4YY 0.00000 -0.00017 -0.00058 0.00008 0.00009 118 4ZZ -0.00004 -0.00036 -0.00114 0.00004 0.00003 119 4XY 0.00009 0.00047 0.00034 0.00088 -0.00002 120 4XZ -0.00027 -0.00030 0.00144 -0.00114 -0.00035 121 4YZ -0.00005 0.00072 0.00193 0.00131 -0.00034 122 16 C 1S -0.00215 -0.00592 0.00055 -0.00684 0.00000 123 2S 0.00412 0.01178 0.00014 0.01758 0.00211 124 2PX 0.01587 0.04182 -0.01600 0.06942 0.02338 125 2PY -0.00476 -0.00047 -0.01389 -0.01267 -0.00347 126 2PZ 0.01329 0.03685 -0.01085 0.06699 0.02406 127 3S 0.00650 0.04042 -0.01584 0.02580 0.00756 128 3PX 0.02020 0.03054 -0.01134 0.06201 0.02275 129 3PY -0.00775 -0.00101 -0.00544 -0.02752 -0.00860 130 3PZ 0.00501 0.03447 -0.00497 0.04224 0.01209 131 4XX 0.00025 0.00034 -0.00046 0.00154 0.00065 132 4YY -0.00051 0.00067 0.00001 0.00039 -0.00041 133 4ZZ -0.00056 -0.00212 0.00080 -0.00298 -0.00042 134 4XY 0.00022 0.00096 0.00111 0.00146 -0.00024 135 4XZ 0.00004 -0.00078 -0.00195 -0.00054 0.00065 136 4YZ 0.00000 0.00077 0.00064 0.00051 -0.00063 137 17 C 1S -0.00076 -0.00342 0.00181 -0.00603 -0.00355 138 2S 0.00061 0.01439 -0.00137 0.01485 0.00375 139 2PX 0.00451 0.02131 0.02214 0.02983 -0.00267 140 2PY 0.00325 0.00218 0.01125 0.01356 0.00680 141 2PZ 0.00046 0.01566 0.00469 0.01379 -0.00870 142 3S 0.00931 -0.00711 0.00522 0.02071 0.00413 143 3PX 0.00477 0.03439 0.01597 0.02879 -0.00352 144 3PY -0.00273 0.01736 -0.00057 0.00180 -0.00221 145 3PZ 0.00211 -0.00169 0.00405 0.01373 -0.00166 146 4XX -0.00040 -0.00053 -0.00201 -0.00155 -0.00031 147 4YY -0.00028 0.00138 -0.00025 0.00116 0.00011 148 4ZZ -0.00018 -0.00156 0.00264 -0.00164 -0.00033 149 4XY -0.00109 -0.00182 0.00148 -0.00406 -0.00142 150 4XZ -0.00051 -0.00303 -0.00013 -0.00435 -0.00108 151 4YZ -0.00085 -0.00227 -0.00005 -0.00456 -0.00177 152 18 H 1S 0.00073 0.00111 -0.00791 0.00600 0.00032 153 2S 0.00266 -0.00046 -0.01359 -0.00452 0.00105 154 19 H 1S -0.00167 -0.00642 0.00977 -0.01277 -0.00786 155 2S -0.01070 -0.01042 0.01501 -0.03174 -0.01640 156 20 H 1S 0.00384 0.00499 0.00797 0.01781 0.01075 157 2S 0.00295 -0.00292 0.00759 0.02038 0.01380 158 21 H 1S -0.00129 -0.00121 0.00699 -0.00700 -0.00194 159 2S -0.00476 -0.01122 0.01048 -0.02740 -0.00601 160 22 O 1S 0.00032 -0.00258 0.00144 -0.00170 0.00117 161 2S -0.00049 0.00319 -0.00728 0.00502 -0.00105 162 2PX -0.00146 0.00916 0.02297 0.00607 -0.00432 163 2PY -0.00365 -0.00456 -0.00491 -0.01114 -0.00433 164 2PZ -0.00533 -0.00171 0.05108 -0.00745 -0.01536 165 3S -0.00003 0.02601 -0.00296 0.01934 -0.00177 166 3PX -0.00192 0.00781 0.01868 -0.00007 -0.00418 167 3PY -0.00301 -0.01029 -0.00435 -0.01578 -0.00375 168 3PZ -0.00427 -0.00549 0.03328 -0.00944 -0.01008 169 4XX -0.00008 -0.00040 0.00091 -0.00020 -0.00041 170 4YY 0.00015 -0.00016 0.00035 0.00150 0.00035 171 4ZZ 0.00018 -0.00168 -0.00145 -0.00106 0.00060 172 4XY 0.00025 -0.00059 -0.00080 0.00012 0.00034 173 4XZ -0.00003 -0.00094 0.00037 -0.00183 -0.00029 174 4YZ 0.00015 -0.00007 -0.00217 -0.00051 0.00048 175 23 O 1S -0.00007 0.00055 -0.00149 0.00036 -0.00011 176 2S -0.00067 -0.00035 0.00641 -0.00155 -0.00105 177 2PX -0.00058 -0.01189 0.00856 -0.02169 -0.00218 178 2PY 0.00222 -0.00109 0.00835 0.00125 0.00103 179 2PZ -0.00332 -0.01574 -0.01132 -0.03542 0.00041 180 3S 0.00387 -0.00662 0.00587 0.00152 0.00014 181 3PX -0.00060 -0.01388 0.00560 -0.02050 -0.00227 182 3PY 0.00307 0.00115 0.00722 0.00685 0.00143 183 3PZ -0.00486 -0.01600 -0.00619 -0.03489 -0.00288 184 4XX 0.00028 0.00144 -0.00044 0.00213 0.00082 185 4YY -0.00024 0.00065 0.00061 0.00047 -0.00010 186 4ZZ -0.00064 -0.00098 -0.00002 -0.00210 -0.00084 187 4XY -0.00007 -0.00058 0.00006 -0.00107 -0.00008 188 4XZ -0.00016 -0.00021 -0.00034 -0.00041 0.00016 189 4YZ -0.00010 -0.00010 -0.00041 -0.00051 0.00017 26 27 28 29 30 26 3PZ 0.05819 27 4XX 0.00024 0.00073 28 4YY 0.00086 0.00012 0.00115 29 4ZZ -0.00117 0.00023 -0.00055 0.00110 30 4XY -0.00152 0.00013 0.00010 -0.00021 0.00077 31 4XZ -0.00329 0.00011 0.00029 -0.00017 0.00002 32 4YZ 0.00261 0.00002 -0.00007 0.00015 -0.00032 33 4 H 1S 0.06088 -0.00203 -0.00398 0.00568 -0.00595 34 2S 0.04162 0.00088 -0.00348 0.00601 -0.00552 35 5 C 1S 0.00238 0.00227 -0.00698 0.00297 -0.00004 36 2S -0.01064 -0.00499 0.01226 -0.00672 0.00009 37 2PX 0.02030 -0.00125 -0.00003 -0.00035 -0.01330 38 2PY 0.02057 -0.00696 0.00598 -0.01109 0.00061 39 2PZ 0.04579 0.00063 -0.00109 -0.00035 0.00048 40 3S 0.00083 -0.00356 0.01149 -0.00851 0.00172 41 3PX 0.01981 -0.00081 -0.00057 0.00037 -0.00840 42 3PY 0.01293 -0.00164 0.00273 -0.00482 0.00184 43 3PZ 0.01830 0.00021 0.00085 0.00040 -0.00254 44 4XX 0.00020 0.00030 -0.00045 0.00033 -0.00007 45 4YY 0.00085 -0.00045 -0.00015 -0.00011 -0.00013 46 4ZZ 0.00041 0.00033 -0.00011 0.00033 0.00030 47 4XY 0.00254 0.00007 0.00013 -0.00030 0.00034 48 4XZ 0.00078 0.00002 -0.00013 -0.00007 0.00017 49 4YZ 0.00298 0.00010 0.00006 -0.00003 -0.00044 50 6 H 1S 0.00236 0.00081 0.00187 0.00086 0.00413 51 2S 0.00209 0.00146 -0.00152 0.00200 0.00450 52 7 C 1S 0.00764 -0.00014 -0.00100 -0.00001 0.00018 53 2S -0.00395 0.00036 0.00207 -0.00008 -0.00030 54 2PX -0.01655 -0.00090 -0.00238 0.00204 -0.00905 55 2PY -0.00307 0.00028 0.00428 -0.00059 0.00091 56 2PZ -0.04323 -0.00088 0.00262 0.00258 -0.00719 57 3S 0.00647 0.00071 0.00177 0.00061 -0.00034 58 3PX -0.02114 -0.00118 -0.00133 0.00192 -0.00702 59 3PY -0.00345 -0.00002 0.00120 0.00061 0.00063 60 3PZ -0.02031 -0.00014 -0.00025 0.00243 -0.00475 61 4XX 0.00101 0.00010 -0.00014 0.00001 0.00025 62 4YY -0.00003 -0.00018 -0.00003 -0.00025 0.00002 63 4ZZ -0.00003 0.00002 0.00017 0.00009 -0.00023 64 4XY 0.00093 0.00005 -0.00007 -0.00001 -0.00017 65 4XZ 0.00191 -0.00005 -0.00008 0.00001 -0.00047 66 4YZ -0.00173 -0.00020 0.00038 -0.00028 -0.00009 67 8 H 1S 0.00182 -0.00046 -0.00128 -0.00063 -0.00001 68 2S -0.00343 -0.00112 -0.00111 -0.00081 -0.00060 69 9 C 1S -0.00358 -0.00080 0.00084 -0.00123 -0.00009 70 2S 0.00673 0.00130 -0.00166 0.00202 0.00010 71 2PX 0.00045 -0.00055 0.00297 -0.00498 -0.00083 72 2PY -0.00698 0.00089 -0.00122 0.00142 0.00141 73 2PZ 0.01133 0.00258 -0.00318 0.00489 0.00066 74 3S -0.00729 0.00150 -0.00463 0.00425 -0.00151 75 3PX -0.00516 -0.00067 0.00173 -0.00267 0.00010 76 3PY -0.00017 0.00085 0.00016 0.00012 0.00119 77 3PZ 0.00544 0.00143 -0.00177 0.00200 -0.00006 78 4XX -0.00163 -0.00001 -0.00013 0.00034 -0.00024 79 4YY 0.00133 0.00005 0.00035 -0.00027 0.00006 80 4ZZ -0.00042 -0.00011 -0.00012 -0.00016 0.00026 81 4XY 0.00007 -0.00001 -0.00008 -0.00007 -0.00006 82 4XZ 0.00128 0.00005 0.00025 -0.00033 -0.00008 83 4YZ 0.00106 0.00009 0.00006 0.00005 0.00005 84 10 C 1S -0.00236 -0.00035 -0.00016 0.00006 -0.00019 85 2S 0.00299 0.00054 0.00029 -0.00012 0.00042 86 2PX -0.01822 -0.00036 0.00029 -0.00036 0.00099 87 2PY 0.01600 -0.00008 0.00184 -0.00130 -0.00100 88 2PZ 0.00414 0.00076 -0.00088 0.00025 0.00074 89 3S 0.01168 0.00171 0.00200 -0.00190 0.00316 90 3PX -0.01062 -0.00035 0.00052 -0.00053 0.00054 91 3PY 0.01567 0.00007 0.00223 -0.00173 -0.00070 92 3PZ 0.00320 0.00046 -0.00037 -0.00022 0.00025 93 4XX 0.00065 0.00006 0.00001 -0.00005 0.00043 94 4YY 0.00018 0.00000 -0.00009 0.00003 -0.00006 95 4ZZ -0.00151 -0.00007 0.00003 0.00008 -0.00040 96 4XY 0.00093 -0.00001 0.00007 -0.00016 -0.00004 97 4XZ -0.00014 -0.00001 -0.00004 0.00002 0.00000 98 4YZ 0.00026 0.00005 -0.00002 0.00011 0.00006 99 11 H 1S -0.00544 -0.00086 0.00025 -0.00164 0.00075 100 2S -0.00233 -0.00103 0.00042 -0.00286 0.00152 101 12 H 1S -0.00836 0.00027 -0.00023 0.00005 0.00205 102 2S 0.00074 0.00023 -0.00044 0.00039 0.00214 103 13 H 1S -0.00567 -0.00017 0.00009 0.00061 -0.00118 104 2S -0.00733 -0.00038 -0.00011 0.00099 -0.00307 105 14 H 1S -0.00079 0.00050 0.00001 -0.00025 -0.00095 106 2S -0.00004 0.00001 0.00008 0.00050 -0.00209 107 15 C 1S -0.00183 -0.00009 0.00002 -0.00012 0.00007 108 2S 0.00465 0.00005 -0.00008 0.00036 -0.00038 109 2PX 0.00312 0.00001 0.00020 0.00074 -0.00013 110 2PY -0.00256 -0.00017 0.00003 0.00073 -0.00085 111 2PZ 0.00213 0.00037 0.00024 -0.00003 -0.00004 112 3S 0.00541 0.00004 -0.00007 0.00060 -0.00040 113 3PX -0.00728 0.00007 -0.00005 0.00013 0.00075 114 3PY -0.00533 -0.00030 -0.00019 0.00077 -0.00114 115 3PZ -0.00404 0.00023 -0.00008 -0.00071 0.00007 116 4XX -0.00156 0.00007 -0.00006 -0.00019 0.00006 117 4YY 0.00036 -0.00007 0.00001 0.00006 -0.00001 118 4ZZ 0.00054 0.00000 0.00006 0.00007 0.00001 119 4XY 0.00038 0.00005 0.00001 -0.00007 0.00009 120 4XZ -0.00147 0.00000 -0.00009 -0.00016 0.00003 121 4YZ -0.00071 0.00005 -0.00002 -0.00013 0.00014 122 16 C 1S -0.00510 -0.00014 -0.00010 0.00004 0.00000 123 2S 0.00932 0.00020 0.00011 -0.00016 -0.00028 124 2PX 0.04611 0.00029 -0.00035 0.00074 -0.00042 125 2PY -0.00076 0.00023 0.00051 -0.00118 0.00071 126 2PZ 0.03744 0.00057 -0.00016 0.00058 0.00046 127 3S 0.02020 0.00058 0.00130 -0.00033 -0.00078 128 3PX 0.03713 0.00019 -0.00030 0.00036 -0.00031 129 3PY -0.01206 -0.00002 0.00056 -0.00039 -0.00069 130 3PZ 0.02569 0.00055 0.00012 0.00040 -0.00021 131 4XX 0.00092 0.00000 0.00004 0.00008 0.00016 132 4YY 0.00063 0.00001 0.00000 0.00000 -0.00008 133 4ZZ -0.00198 -0.00004 -0.00003 -0.00006 0.00002 134 4XY 0.00013 -0.00005 -0.00008 0.00023 -0.00031 135 4XZ 0.00062 0.00002 0.00006 -0.00007 0.00031 136 4YZ 0.00050 -0.00004 -0.00008 0.00020 -0.00030 137 17 C 1S -0.00327 -0.00073 -0.00019 -0.00079 0.00064 138 2S 0.01038 0.00068 -0.00014 0.00054 -0.00110 139 2PX 0.00666 -0.00075 -0.00203 0.00379 -0.00483 140 2PY 0.00129 0.00005 -0.00055 0.00138 -0.00092 141 2PZ 0.01236 -0.00027 -0.00171 0.00331 -0.00453 142 3S 0.01027 0.00014 -0.00167 0.00223 -0.00139 143 3PX 0.01177 0.00002 -0.00135 0.00275 -0.00429 144 3PY 0.00331 0.00001 0.00028 0.00112 -0.00220 145 3PZ 0.00582 -0.00049 -0.00116 0.00202 -0.00254 146 4XX 0.00088 -0.00008 0.00002 0.00034 -0.00016 147 4YY 0.00057 0.00000 0.00008 -0.00010 0.00001 148 4ZZ -0.00229 0.00003 -0.00005 -0.00020 0.00016 149 4XY -0.00286 -0.00001 0.00003 -0.00001 -0.00002 150 4XZ -0.00204 -0.00014 -0.00004 0.00024 -0.00009 151 4YZ -0.00225 -0.00004 -0.00001 -0.00005 -0.00005 152 18 H 1S 0.00598 0.00017 0.00029 0.00050 -0.00017 153 2S 0.00646 0.00001 0.00042 0.00117 0.00023 154 19 H 1S -0.00834 -0.00030 -0.00033 0.00053 -0.00141 155 2S -0.01833 -0.00041 -0.00052 0.00087 -0.00233 156 20 H 1S 0.00166 0.00048 0.00024 -0.00076 0.00114 157 2S 0.00012 0.00043 0.00047 -0.00211 0.00285 158 21 H 1S -0.00765 0.00009 -0.00041 -0.00097 0.00025 159 2S -0.02105 0.00027 -0.00060 -0.00197 0.00113 160 22 O 1S -0.00120 0.00003 0.00028 0.00067 -0.00020 161 2S 0.00429 0.00029 -0.00039 -0.00127 0.00052 162 2PX -0.01174 0.00189 -0.00082 -0.00346 0.00192 163 2PY -0.00845 -0.00082 -0.00040 -0.00045 -0.00018 164 2PZ -0.03942 0.00109 -0.00148 -0.00451 0.00238 165 3S 0.00850 0.00056 -0.00028 -0.00241 0.00047 166 3PX -0.01154 0.00131 -0.00044 -0.00271 0.00152 167 3PY -0.00897 -0.00067 -0.00032 -0.00014 0.00013 168 3PZ -0.02903 0.00086 -0.00085 -0.00364 0.00237 169 4XX -0.00044 -0.00003 -0.00010 0.00012 -0.00017 170 4YY 0.00067 0.00004 0.00003 0.00001 0.00003 171 4ZZ 0.00020 -0.00004 0.00006 0.00005 0.00013 172 4XY 0.00044 -0.00009 0.00003 0.00014 -0.00008 173 4XZ -0.00077 -0.00007 -0.00002 0.00007 -0.00003 174 4YZ 0.00129 -0.00002 0.00009 0.00013 -0.00005 175 23 O 1S 0.00205 0.00009 0.00005 -0.00009 0.00039 176 2S -0.00568 -0.00030 -0.00012 0.00025 -0.00091 177 2PX -0.01804 0.00010 -0.00069 -0.00046 -0.00128 178 2PY -0.00503 -0.00007 -0.00036 0.00042 -0.00035 179 2PZ -0.01216 -0.00015 -0.00070 -0.00152 -0.00076 180 3S -0.00464 -0.00071 -0.00058 0.00027 -0.00184 181 3PX -0.01530 0.00000 -0.00055 -0.00055 -0.00063 182 3PY -0.00111 -0.00011 -0.00039 0.00036 -0.00066 183 3PZ -0.01450 -0.00016 -0.00043 -0.00104 -0.00052 184 4XX 0.00124 0.00003 0.00000 -0.00003 0.00005 185 4YY 0.00001 0.00001 0.00000 0.00003 -0.00008 186 4ZZ -0.00107 -0.00001 0.00005 0.00005 0.00003 187 4XY -0.00071 0.00001 -0.00002 -0.00004 -0.00002 188 4XZ -0.00001 0.00000 0.00001 -0.00003 0.00012 189 4YZ 0.00003 -0.00001 -0.00004 -0.00001 -0.00008 31 32 33 34 35 31 4XZ 0.00070 32 4YZ -0.00039 0.00134 33 4 H 1S -0.00815 0.01197 0.21724 34 2S -0.00608 0.01152 0.17508 0.16428 35 5 C 1S -0.00043 0.00025 0.01228 0.01412 2.05282 36 2S 0.00120 0.00026 -0.02561 -0.02480 -0.06255 37 2PX 0.00055 0.00001 0.00303 0.01688 -0.00140 38 2PY 0.00204 0.00122 -0.04306 -0.08409 0.00096 39 2PZ 0.00043 -0.01310 -0.02281 -0.04849 -0.00131 40 3S 0.00212 -0.00433 -0.06018 -0.06560 -0.15830 41 3PX 0.00081 -0.00212 -0.00165 0.00207 0.00113 42 3PY 0.00050 -0.00016 -0.01990 -0.03591 0.00251 43 3PZ 0.00078 -0.00298 0.00236 0.00209 -0.00982 44 4XX 0.00002 -0.00010 0.00081 0.00147 -0.01240 45 4YY -0.00013 -0.00007 0.00186 -0.00152 -0.01693 46 4ZZ -0.00007 0.00003 0.00087 0.00200 -0.01781 47 4XY -0.00017 -0.00044 -0.00413 -0.00450 -0.00134 48 4XZ 0.00000 0.00026 0.00003 -0.00047 0.00350 49 4YZ -0.00026 0.00091 0.00776 0.00806 0.00175 50 6 H 1S 0.00003 -0.00776 -0.02200 -0.02493 -0.06047 51 2S -0.00047 -0.00806 -0.02493 -0.03127 -0.01307 52 7 C 1S 0.00027 -0.00211 -0.00745 -0.01207 0.01820 53 2S -0.00062 0.00444 0.01733 0.02472 -0.03388 54 2PX 0.00203 -0.00466 0.00072 0.00396 0.01248 55 2PY -0.00086 0.00633 0.01536 0.03065 -0.03913 56 2PZ -0.00005 0.00605 0.03355 0.06995 -0.06920 57 3S -0.00094 0.00699 0.03976 0.04600 -0.01204 58 3PX 0.00233 -0.00236 0.00069 0.00681 -0.00123 59 3PY -0.00008 0.00322 0.00619 0.01434 -0.01122 60 3PZ -0.00025 0.00245 0.02891 0.04556 -0.01450 61 4XX -0.00002 -0.00016 -0.00008 -0.00094 0.00275 62 4YY 0.00012 -0.00015 -0.00252 -0.00366 0.00162 63 4ZZ 0.00001 -0.00012 0.00052 0.00154 -0.00434 64 4XY -0.00005 -0.00015 0.00010 0.00001 0.00115 65 4XZ 0.00007 -0.00009 0.00007 0.00002 0.00133 66 4YZ 0.00005 0.00029 -0.00104 -0.00036 -0.00435 67 8 H 1S 0.00045 -0.00187 -0.00954 -0.01804 0.01202 68 2S 0.00118 -0.00241 -0.02017 -0.02680 0.01331 69 9 C 1S 0.00097 -0.00088 -0.00724 -0.00969 -0.00268 70 2S -0.00212 0.00188 0.01592 0.02215 0.00477 71 2PX 0.00441 -0.00293 -0.02367 -0.04597 -0.00575 72 2PY -0.00173 0.00217 0.01141 0.01667 -0.00392 73 2PZ -0.00494 0.00269 0.02600 0.05317 0.00545 74 3S -0.00276 0.00347 0.04112 0.05161 0.01276 75 3PX 0.00257 -0.00249 -0.02444 -0.03546 -0.00401 76 3PY -0.00113 0.00223 0.01410 0.01672 -0.00322 77 3PZ -0.00265 0.00177 0.01727 0.03123 0.00300 78 4XX 0.00028 0.00002 0.00073 0.00122 -0.00003 79 4YY 0.00006 -0.00004 0.00006 -0.00009 -0.00013 80 4ZZ -0.00023 -0.00020 -0.00217 -0.00316 -0.00007 81 4XY 0.00010 -0.00004 -0.00056 -0.00134 0.00012 82 4XZ 0.00020 0.00006 0.00043 -0.00063 -0.00034 83 4YZ -0.00018 0.00002 0.00069 0.00166 -0.00016 84 10 C 1S 0.00011 0.00014 -0.00076 -0.00031 -0.00306 85 2S -0.00015 -0.00067 0.00121 0.00002 0.00645 86 2PX -0.00019 0.00117 -0.00236 0.00181 -0.00664 87 2PY 0.00036 0.00007 0.00106 0.00123 -0.00145 88 2PZ -0.00048 -0.00095 0.00145 -0.00429 0.01299 89 3S -0.00126 -0.00103 0.00394 0.00087 0.00807 90 3PX -0.00016 0.00135 -0.00101 0.00221 -0.00507 91 3PY 0.00043 0.00022 0.00013 -0.00083 -0.00350 92 3PZ -0.00036 -0.00098 -0.00072 -0.00433 0.00772 93 4XX -0.00007 0.00011 -0.00012 -0.00076 0.00040 94 4YY 0.00001 -0.00010 -0.00007 -0.00031 0.00066 95 4ZZ 0.00004 0.00011 0.00081 0.00188 -0.00193 96 4XY 0.00014 -0.00020 -0.00086 -0.00188 0.00036 97 4XZ 0.00002 -0.00009 -0.00019 -0.00024 0.00028 98 4YZ -0.00013 0.00019 0.00072 0.00174 -0.00043 99 11 H 1S 0.00061 -0.00052 -0.00920 -0.02129 -0.00055 100 2S 0.00015 -0.00176 -0.02202 -0.03594 -0.00112 101 12 H 1S -0.00071 0.00073 -0.00040 0.00019 0.00146 102 2S -0.00074 0.00096 0.00029 -0.00060 0.00149 103 13 H 1S 0.00007 0.00062 0.00337 0.00973 -0.00765 104 2S 0.00015 0.00105 0.00687 0.01666 -0.01116 105 14 H 1S 0.00152 -0.00018 0.00019 -0.00468 -0.00129 106 2S 0.00261 -0.00057 0.00013 -0.00455 -0.00202 107 15 C 1S -0.00017 0.00003 -0.00011 0.00008 -0.00021 108 2S 0.00037 -0.00012 -0.00046 -0.00106 0.00045 109 2PX 0.00031 0.00002 0.00046 -0.00132 0.00019 110 2PY 0.00048 -0.00029 0.00125 0.00019 -0.00002 111 2PZ -0.00002 -0.00005 -0.00163 0.00139 0.00044 112 3S 0.00059 -0.00008 0.00060 -0.00064 0.00163 113 3PX -0.00012 0.00037 0.00268 0.00264 0.00074 114 3PY 0.00051 -0.00010 0.00270 0.00379 0.00013 115 3PZ -0.00021 -0.00012 -0.00340 -0.00047 0.00020 116 4XX -0.00005 -0.00002 -0.00036 -0.00001 -0.00009 117 4YY 0.00003 0.00001 0.00005 -0.00008 0.00010 118 4ZZ 0.00000 0.00002 0.00009 -0.00007 -0.00004 119 4XY -0.00002 0.00002 -0.00016 -0.00016 0.00002 120 4XZ -0.00003 -0.00001 -0.00029 0.00016 -0.00017 121 4YZ -0.00003 0.00003 -0.00048 0.00036 0.00001 122 16 C 1S -0.00007 -0.00005 0.00002 -0.00006 -0.00147 123 2S 0.00010 -0.00032 -0.00081 -0.00124 0.00106 124 2PX 0.00113 0.00001 0.00140 -0.00783 0.00434 125 2PY -0.00026 0.00007 -0.00105 -0.00046 -0.00049 126 2PZ 0.00087 0.00003 -0.00024 -0.00695 0.00469 127 3S 0.00070 0.00103 0.00819 0.01021 0.00628 128 3PX 0.00039 -0.00091 -0.00087 -0.00999 0.00386 129 3PY 0.00028 0.00071 0.00425 0.00992 -0.00121 130 3PZ 0.00058 0.00087 0.00481 0.00221 0.00700 131 4XX -0.00003 0.00005 0.00001 -0.00018 -0.00017 132 4YY 0.00003 -0.00004 0.00001 -0.00014 -0.00029 133 4ZZ -0.00005 0.00001 -0.00010 0.00003 -0.00095 134 4XY 0.00019 -0.00002 0.00040 0.00092 0.00007 135 4XZ -0.00005 0.00011 -0.00019 -0.00060 -0.00034 136 4YZ 0.00021 -0.00004 0.00037 0.00057 -0.00007 137 17 C 1S -0.00042 0.00008 -0.00021 -0.00032 -0.00081 138 2S 0.00088 -0.00014 0.00179 0.00115 0.00108 139 2PX 0.00371 -0.00084 0.00448 0.01194 0.00283 140 2PY 0.00057 -0.00005 0.00132 0.00115 -0.00030 141 2PZ 0.00410 -0.00075 0.00415 0.00745 0.00256 142 3S 0.00138 -0.00157 -0.00487 -0.00909 0.00322 143 3PX 0.00247 0.00007 0.01026 0.01681 0.00175 144 3PY 0.00125 0.00037 0.00725 0.01081 -0.00071 145 3PZ 0.00261 -0.00142 -0.00468 -0.00449 0.00133 146 4XX 0.00009 0.00004 0.00094 0.00039 -0.00011 147 4YY -0.00003 -0.00002 -0.00008 -0.00004 -0.00013 148 4ZZ -0.00007 0.00003 -0.00042 0.00006 -0.00033 149 4XY 0.00001 -0.00002 0.00001 0.00063 -0.00019 150 4XZ 0.00012 0.00001 0.00034 0.00061 -0.00001 151 4YZ 0.00003 -0.00003 -0.00014 0.00044 -0.00005 152 18 H 1S 0.00018 0.00001 0.00014 0.00039 0.00050 153 2S 0.00014 0.00039 0.00522 0.00335 0.00031 154 19 H 1S 0.00031 -0.00024 0.00125 0.00342 -0.00109 155 2S 0.00077 0.00015 0.00406 0.00957 -0.00149 156 20 H 1S -0.00097 0.00011 -0.00203 -0.00328 -0.00026 157 2S -0.00166 -0.00013 -0.00887 -0.01223 -0.00046 158 21 H 1S -0.00031 -0.00007 -0.00125 0.00030 -0.00043 159 2S -0.00088 0.00011 -0.00258 0.00183 -0.00064 160 22 O 1S 0.00018 -0.00005 0.00130 -0.00057 0.00017 161 2S -0.00032 -0.00006 -0.00406 -0.00093 0.00030 162 2PX -0.00084 0.00022 -0.00787 0.00139 -0.00062 163 2PY -0.00034 -0.00009 -0.00129 0.00569 -0.00034 164 2PZ -0.00090 -0.00001 -0.01335 0.00828 -0.00117 165 3S -0.00121 0.00080 0.00047 0.00859 -0.00277 166 3PX -0.00093 0.00048 -0.00364 0.00378 -0.00096 167 3PY -0.00014 -0.00010 -0.00134 0.00262 0.00088 168 3PZ -0.00098 0.00000 -0.01085 0.00334 -0.00122 169 4XX 0.00017 -0.00007 -0.00012 0.00019 0.00038 170 4YY 0.00002 -0.00007 -0.00052 -0.00103 0.00014 171 4ZZ -0.00009 0.00001 0.00005 -0.00066 0.00034 172 4XY 0.00003 -0.00004 0.00015 -0.00023 0.00004 173 4XZ 0.00004 0.00001 0.00039 0.00027 0.00003 174 4YZ -0.00001 0.00001 0.00060 -0.00033 0.00007 175 23 O 1S 0.00001 0.00016 -0.00024 -0.00051 -0.00016 176 2S 0.00006 -0.00021 0.00104 0.00232 0.00099 177 2PX -0.00034 -0.00087 -0.00037 0.00181 0.00076 178 2PY 0.00013 -0.00017 -0.00029 0.00247 0.00049 179 2PZ -0.00058 -0.00064 -0.00078 -0.00435 -0.00063 180 3S 0.00001 -0.00139 -0.00178 -0.00258 -0.00251 181 3PX -0.00044 -0.00081 -0.00173 -0.00069 -0.00043 182 3PY 0.00009 -0.00040 -0.00055 0.00096 -0.00028 183 3PZ -0.00047 -0.00035 -0.00012 -0.00156 -0.00023 184 4XX 0.00001 0.00004 0.00000 -0.00020 0.00010 185 4YY 0.00003 0.00002 0.00012 0.00029 -0.00004 186 4ZZ 0.00001 0.00007 0.00016 0.00056 -0.00011 187 4XY -0.00001 -0.00004 -0.00010 -0.00003 0.00000 188 4XZ 0.00000 0.00004 -0.00005 -0.00015 -0.00013 189 4YZ 0.00002 -0.00002 0.00007 -0.00010 0.00002 36 37 38 39 40 36 2S 0.32756 37 2PX 0.00251 0.35514 38 2PY 0.00036 -0.00139 0.41443 39 2PZ -0.00543 -0.03125 0.00023 0.40212 40 3S 0.24227 0.00291 0.01317 0.04226 0.23664 41 3PX -0.00315 0.21932 -0.01072 0.03526 0.00653 42 3PY -0.01345 -0.02696 0.13648 -0.00083 0.00804 43 3PZ 0.03047 0.04208 -0.01216 0.12272 0.02202 44 4XX -0.01304 0.00071 -0.00285 0.00347 -0.00858 45 4YY -0.00310 0.00128 0.01322 0.00403 -0.00280 46 4ZZ -0.00166 -0.00663 -0.01343 -0.00166 0.00017 47 4XY 0.00254 -0.00125 -0.00159 0.00728 0.00508 48 4XZ -0.00743 -0.00287 0.00739 -0.00687 -0.00603 49 4YZ -0.00281 0.00873 0.00073 -0.01435 -0.00535 50 6 H 1S 0.11438 -0.10768 -0.13135 0.20427 0.11162 51 2S 0.02613 -0.10362 -0.11577 0.18743 0.05136 52 7 C 1S -0.03656 -0.01017 0.03659 0.07344 0.00947 53 2S 0.06338 0.01983 -0.07635 -0.14774 0.01599 54 2PX -0.02890 0.18250 0.00837 0.12424 -0.01395 55 2PY 0.07808 -0.00826 -0.05064 -0.15361 0.09102 56 2PZ 0.14402 0.15744 -0.15687 -0.18247 0.06288 57 3S 0.03990 0.00233 -0.05278 -0.16229 -0.02057 58 3PX 0.00104 0.13405 -0.00030 0.05751 -0.00534 59 3PY 0.02913 -0.01794 -0.00609 -0.06277 0.01666 60 3PZ 0.03845 0.08769 -0.07189 -0.04942 0.00407 61 4XX -0.00570 -0.00647 0.00276 0.00709 -0.00163 62 4YY -0.00337 -0.00018 0.01232 0.00174 -0.00546 63 4ZZ 0.00759 0.00511 -0.00900 0.00395 0.00806 64 4XY -0.00233 0.00459 -0.00024 0.00387 -0.00182 65 4XZ -0.00236 0.01199 0.00174 0.00221 -0.00125 66 4YZ 0.00871 0.00393 0.00305 -0.00980 0.00542 67 8 H 1S -0.02505 0.00095 0.03529 0.02659 -0.05395 68 2S -0.02557 0.00975 0.07177 0.04540 -0.05132 69 9 C 1S 0.00519 0.00449 0.00369 -0.00385 0.01311 70 2S -0.00902 -0.01318 -0.00692 0.00530 -0.02268 71 2PX 0.00901 0.01475 0.01711 -0.00024 0.06531 72 2PY 0.00924 -0.01090 -0.01170 -0.02809 0.01719 73 2PZ -0.01011 -0.01766 -0.01848 -0.00080 -0.04682 74 3S -0.02471 -0.01193 -0.02743 0.02149 -0.06190 75 3PX 0.00652 0.00231 0.02113 0.00156 0.03593 76 3PY 0.00783 -0.02236 -0.00754 -0.02813 0.01390 77 3PZ -0.00542 0.00005 -0.01411 0.00023 -0.02411 78 4XX 0.00016 0.00104 -0.00096 0.00004 -0.00046 79 4YY 0.00028 -0.00171 0.00189 0.00034 0.00085 80 4ZZ -0.00015 0.00005 -0.00125 -0.00056 0.00166 81 4XY -0.00054 0.00063 -0.00033 0.00079 0.00174 82 4XZ 0.00061 0.00073 0.00126 0.00052 0.00292 83 4YZ 0.00069 0.00022 -0.00093 -0.00099 0.00025 84 10 C 1S 0.00583 0.00800 -0.00176 -0.01006 0.00444 85 2S -0.01548 -0.01868 0.00610 0.02653 -0.01030 86 2PX 0.01796 -0.01459 -0.00154 -0.04034 -0.01306 87 2PY 0.00334 0.00706 0.00385 -0.00505 -0.01033 88 2PZ -0.03365 -0.02311 0.01219 0.03951 -0.02962 89 3S -0.01543 -0.07165 -0.00867 0.03255 0.01324 90 3PX 0.01254 -0.00725 0.01113 -0.03981 -0.00855 91 3PY 0.00783 0.01742 0.00438 -0.01674 0.00847 92 3PZ -0.01717 -0.00500 0.00144 0.02931 -0.00547 93 4XX -0.00111 -0.00870 0.00081 -0.00240 -0.00076 94 4YY -0.00161 -0.00031 0.00172 0.00373 -0.00258 95 4ZZ 0.00383 0.00968 -0.00408 -0.00456 0.00336 96 4XY -0.00095 0.00075 0.00158 0.00273 0.00144 97 4XZ -0.00057 -0.00042 0.00098 0.00335 -0.00060 98 4YZ 0.00131 -0.00133 -0.00070 -0.00275 0.00064 99 11 H 1S 0.00024 -0.00219 0.00239 -0.00167 0.01613 100 2S 0.00004 0.00426 0.00404 0.00328 0.02477 101 12 H 1S -0.00210 -0.03905 0.00246 -0.01315 -0.01502 102 2S -0.00232 -0.03687 -0.00134 -0.01425 -0.01376 103 13 H 1S 0.01861 0.02816 -0.01506 -0.01740 0.02091 104 2S 0.02682 0.07207 -0.02253 -0.02835 0.02507 105 14 H 1S 0.00194 0.00671 -0.00025 -0.00058 0.02356 106 2S 0.00358 0.02593 -0.00482 0.00549 0.02297 107 15 C 1S 0.00037 -0.00255 0.00074 -0.00130 0.00094 108 2S -0.00093 0.01070 -0.00231 0.00345 0.00127 109 2PX 0.00090 0.00183 -0.00183 -0.00043 0.00187 110 2PY -0.00104 0.01263 -0.00063 0.00513 -0.00091 111 2PZ 0.00038 0.00405 0.00065 -0.00103 -0.00741 112 3S -0.00175 0.00662 -0.00143 0.00527 0.00125 113 3PX -0.00010 -0.02492 0.00074 -0.00664 0.00035 114 3PY -0.00005 0.01589 -0.00148 0.00358 -0.00330 115 3PZ -0.00051 0.00431 0.00234 -0.00296 0.00190 116 4XX -0.00044 -0.00043 0.00025 -0.00041 0.00161 117 4YY 0.00015 -0.00024 0.00000 -0.00017 -0.00058 118 4ZZ 0.00045 -0.00040 0.00004 -0.00036 -0.00114 119 4XY 0.00011 -0.00119 0.00009 -0.00047 -0.00033 120 4XZ -0.00039 -0.00041 0.00027 -0.00030 0.00144 121 4YZ 0.00058 -0.00206 -0.00005 -0.00072 -0.00193 122 16 C 1S 0.00122 -0.00411 0.00076 -0.00341 0.00181 123 2S -0.00454 0.01444 -0.00061 0.01439 -0.00137 124 2PX -0.01455 0.01846 -0.00451 0.02131 0.02215 125 2PY 0.00143 -0.00663 0.00325 -0.00218 -0.01122 126 2PZ -0.01528 0.00156 -0.00047 0.01565 0.00470 127 3S 0.00377 0.02069 -0.00928 -0.00713 0.00523 128 3PX -0.01647 0.02050 -0.00477 0.03437 0.01598 129 3PY 0.01053 0.00789 -0.00272 -0.01735 0.00057 130 3PZ -0.00537 0.00982 -0.00210 -0.00169 0.00405 131 4XX 0.00025 -0.00359 0.00040 -0.00053 -0.00201 132 4YY -0.00008 0.00185 0.00028 0.00138 -0.00025 133 4ZZ 0.00042 -0.00117 0.00018 -0.00155 0.00264 134 4XY 0.00026 0.00515 -0.00108 0.00182 -0.00148 135 4XZ 0.00041 -0.00639 0.00051 -0.00302 -0.00013 136 4YZ 0.00025 0.00503 -0.00085 0.00227 0.00005 137 17 C 1S 0.00203 -0.00962 0.00215 -0.00592 0.00054 138 2S -0.00181 0.02495 -0.00412 0.01178 0.00015 139 2PX -0.00629 0.07962 -0.01585 0.04181 -0.01600 140 2PY 0.00018 0.00869 -0.00475 0.00047 0.01386 141 2PZ -0.00486 0.07390 -0.01328 0.03683 -0.01085 142 3S -0.01718 0.02582 -0.00652 0.04043 -0.01582 143 3PX -0.00019 0.07629 -0.02019 0.03053 -0.01134 144 3PY 0.00701 0.03392 -0.00772 0.00101 0.00543 145 3PZ -0.00757 0.04355 -0.00501 0.03446 -0.00496 146 4XX 0.00030 0.00113 -0.00025 0.00034 -0.00046 147 4YY 0.00012 0.00060 0.00051 0.00067 0.00001 148 4ZZ 0.00043 -0.00323 0.00056 -0.00212 0.00080 149 4XY 0.00064 -0.00062 0.00022 -0.00096 -0.00111 150 4XZ 0.00032 -0.00079 -0.00004 -0.00078 -0.00195 151 4YZ 0.00062 0.00010 0.00000 -0.00077 -0.00064 152 18 H 1S 0.00107 0.00435 -0.00073 0.00111 -0.00791 153 2S 0.00288 -0.01399 -0.00266 -0.00046 -0.01358 154 19 H 1S 0.00302 0.02316 -0.00383 0.00499 0.00796 155 2S 0.00769 0.03344 -0.00293 -0.00291 0.00756 156 20 H 1S -0.00090 -0.01477 0.00167 -0.00642 0.00977 157 2S -0.00318 -0.04093 0.01069 -0.01043 0.01500 158 21 H 1S -0.00224 -0.00287 0.00129 -0.00121 0.00699 159 2S -0.00291 -0.02265 0.00476 -0.01121 0.01047 160 22 O 1S -0.00032 0.00064 0.00007 0.00055 -0.00149 161 2S -0.00040 -0.00314 0.00067 -0.00035 0.00640 162 2PX -0.00051 -0.02005 0.00057 -0.01188 0.00853 163 2PY 0.00148 -0.00166 0.00222 0.00109 -0.00834 164 2PZ 0.00069 -0.02969 0.00331 -0.01573 -0.01135 165 3S 0.00563 0.00736 -0.00386 -0.00662 0.00587 166 3PX 0.00146 -0.01780 0.00060 -0.01388 0.00558 167 3PY -0.00020 -0.00989 0.00307 -0.00115 -0.00721 168 3PZ 0.00051 -0.03366 0.00485 -0.01599 -0.00620 169 4XX -0.00036 0.00242 -0.00028 0.00143 -0.00044 170 4YY -0.00032 0.00037 0.00024 0.00065 0.00061 171 4ZZ -0.00016 -0.00314 0.00064 -0.00098 -0.00001 172 4XY -0.00003 0.00089 -0.00007 0.00058 -0.00006 173 4XZ -0.00005 -0.00067 0.00015 -0.00021 -0.00034 174 4YZ 0.00007 0.00048 -0.00010 0.00010 0.00041 175 23 O 1S 0.00196 -0.00628 -0.00032 -0.00258 0.00144 176 2S -0.00335 0.01491 0.00050 0.00319 -0.00728 177 2PX -0.01201 0.02456 0.00146 0.00916 0.02294 178 2PY -0.00001 0.00757 -0.00365 0.00455 0.00489 179 2PZ -0.01549 0.01404 0.00533 -0.00171 0.05106 180 3S -0.00868 0.03778 0.00003 0.02601 -0.00296 181 3PX -0.00850 0.01224 0.00192 0.00781 0.01866 182 3PY -0.00156 0.01627 -0.00301 0.01028 0.00434 183 3PZ -0.00919 0.00683 0.00427 -0.00549 0.03327 184 4XX -0.00042 -0.00076 0.00008 -0.00040 0.00091 185 4YY 0.00018 0.00183 -0.00015 -0.00016 0.00034 186 4ZZ 0.00126 -0.00155 -0.00018 -0.00168 -0.00145 187 4XY -0.00055 0.00050 0.00025 0.00059 0.00080 188 4XZ 0.00040 -0.00269 0.00003 -0.00094 0.00037 189 4YZ -0.00061 0.00133 0.00015 0.00007 0.00217 41 42 43 44 45 41 3PX 0.14681 42 3PY -0.02134 0.05805 43 3PZ 0.04330 -0.01310 0.05818 44 4XX 0.00095 -0.00047 0.00024 0.00073 45 4YY 0.00121 0.00303 0.00086 0.00012 0.00115 46 4ZZ -0.00369 -0.00273 -0.00118 0.00023 -0.00055 47 4XY 0.00039 0.00047 0.00152 -0.00013 -0.00010 48 4XZ -0.00244 0.00263 -0.00329 0.00011 0.00028 49 4YZ 0.00323 -0.00013 -0.00261 -0.00002 0.00006 50 6 H 1S -0.03751 -0.03856 0.06087 -0.00203 -0.00398 51 2S -0.03641 -0.02570 0.04161 0.00088 -0.00348 52 7 C 1S 0.00716 0.00664 0.00572 0.00197 0.00121 53 2S -0.00750 -0.01372 -0.03328 -0.00391 -0.00333 54 2PX 0.12105 -0.00595 0.06024 0.00460 0.00045 55 2PY -0.02348 0.00957 -0.05154 -0.00268 -0.01327 56 2PZ 0.07217 -0.08827 -0.01036 -0.00488 -0.00353 57 3S -0.01948 -0.00712 -0.03123 -0.00338 -0.00245 58 3PX 0.08767 -0.01719 0.03952 0.00206 0.00142 59 3PY -0.01808 0.00191 -0.01564 -0.00127 -0.00390 60 3PZ 0.04372 -0.04172 0.00712 -0.00047 -0.00120 61 4XX -0.00328 0.00219 0.00056 0.00031 -0.00012 62 4YY -0.00019 0.00297 0.00071 -0.00004 0.00096 63 4ZZ 0.00416 -0.00397 0.00238 -0.00013 -0.00047 64 4XY 0.00308 0.00027 0.00168 0.00014 0.00005 65 4XZ 0.00835 -0.00080 0.00240 0.00008 0.00026 66 4YZ 0.00080 -0.00012 -0.00183 -0.00041 0.00008 67 8 H 1S 0.00252 0.00018 0.01404 -0.00033 0.00812 68 2S 0.00956 0.00649 0.02118 0.00003 0.00887 69 9 C 1S 0.00380 0.00348 -0.00236 -0.00035 -0.00016 70 2S -0.00986 -0.00517 0.00298 0.00054 0.00029 71 2PX 0.02459 0.01162 -0.01822 -0.00036 0.00029 72 2PY -0.01252 -0.00780 -0.01600 0.00008 -0.00184 73 2PZ -0.01384 -0.02513 0.00412 0.00076 -0.00088 74 3S -0.01099 -0.02380 0.01167 0.00171 0.00200 75 3PX 0.00871 0.01073 -0.01061 -0.00035 0.00052 76 3PY -0.01969 0.00107 -0.01567 -0.00007 -0.00223 77 3PZ -0.00260 -0.01505 0.00319 0.00046 -0.00037 78 4XX 0.00163 -0.00205 0.00065 0.00006 0.00001 79 4YY -0.00143 0.00180 0.00018 0.00000 -0.00009 80 4ZZ -0.00045 0.00058 -0.00151 -0.00007 0.00003 81 4XY 0.00133 0.00012 -0.00093 0.00001 -0.00007 82 4XZ 0.00088 0.00124 -0.00014 -0.00001 -0.00004 83 4YZ 0.00013 -0.00139 -0.00026 -0.00005 0.00002 84 10 C 1S 0.00641 -0.00522 -0.00358 -0.00080 0.00084 85 2S -0.01376 0.00969 0.00673 0.00130 -0.00166 86 2PX -0.02222 -0.01512 0.00045 -0.00055 0.00297 87 2PY 0.00644 0.00586 0.00697 -0.00089 0.00122 88 2PZ -0.01983 0.03845 0.01134 0.00258 -0.00318 89 3S -0.04950 0.02282 -0.00727 0.00150 -0.00463 90 3PX -0.01467 -0.00354 -0.00516 -0.00067 0.00173 91 3PY 0.01147 0.00722 0.00016 -0.00085 -0.00016 92 3PZ -0.00461 0.01771 0.00544 0.00143 -0.00177 93 4XX -0.00586 0.00178 -0.00163 -0.00001 -0.00013 94 4YY 0.00026 0.00013 0.00133 0.00005 0.00035 95 4ZZ 0.00567 -0.00314 -0.00042 -0.00011 -0.00012 96 4XY 0.00150 0.00105 -0.00007 0.00001 0.00008 97 4XZ 0.00016 -0.00100 0.00128 0.00005 0.00025 98 4YZ -0.00078 -0.00167 -0.00106 -0.00009 -0.00006 99 11 H 1S -0.00418 0.01296 -0.00567 -0.00017 0.00009 100 2S 0.00015 0.01710 -0.00732 -0.00039 -0.00011 101 12 H 1S -0.03447 0.00226 -0.00080 0.00050 0.00001 102 2S -0.02833 0.00082 -0.00005 0.00001 0.00008 103 13 H 1S 0.01982 -0.02578 -0.00544 -0.00086 0.00025 104 2S 0.04661 -0.03336 -0.00233 -0.00103 0.00042 105 14 H 1S 0.01369 -0.00497 -0.00836 0.00027 -0.00023 106 2S 0.02956 -0.00938 0.00073 0.00023 -0.00045 107 15 C 1S -0.00300 0.00022 -0.00183 -0.00009 0.00002 108 2S 0.01040 -0.00173 0.00465 0.00005 -0.00008 109 2PX 0.00523 -0.00230 0.00313 0.00001 0.00021 110 2PY 0.00694 -0.00236 0.00256 0.00017 -0.00003 111 2PZ 0.00285 0.00161 0.00213 0.00037 0.00024 112 3S 0.00936 -0.00196 0.00541 0.00004 -0.00007 113 3PX -0.01784 0.00139 -0.00728 0.00007 -0.00005 114 3PY 0.01000 -0.00366 0.00533 0.00030 0.00019 115 3PZ -0.00055 0.00216 -0.00403 0.00023 -0.00008 116 4XX -0.00123 0.00034 -0.00156 0.00007 -0.00006 117 4YY 0.00008 -0.00009 0.00036 -0.00007 0.00001 118 4ZZ 0.00004 -0.00003 0.00054 0.00000 0.00006 119 4XY -0.00088 -0.00002 -0.00038 -0.00005 -0.00001 120 4XZ -0.00114 0.00035 -0.00147 0.00000 -0.00009 121 4YZ -0.00131 -0.00034 0.00071 -0.00005 0.00002 122 16 C 1S -0.00602 0.00355 -0.00327 -0.00073 -0.00019 123 2S 0.01485 -0.00374 0.01038 0.00068 -0.00014 124 2PX 0.02982 0.00269 0.00665 -0.00075 -0.00203 125 2PY -0.01356 0.00680 -0.00130 -0.00005 0.00055 126 2PZ 0.01379 0.00870 0.01235 -0.00027 -0.00171 127 3S 0.02069 -0.00411 0.01025 0.00014 -0.00167 128 3PX 0.02878 0.00353 0.01176 0.00002 -0.00135 129 3PY -0.00179 -0.00221 -0.00330 -0.00001 -0.00028 130 3PZ 0.01373 0.00167 0.00582 -0.00049 -0.00116 131 4XX -0.00155 0.00031 0.00088 -0.00008 0.00002 132 4YY 0.00116 -0.00011 0.00057 0.00000 0.00008 133 4ZZ -0.00164 0.00033 -0.00229 0.00003 -0.00005 134 4XY 0.00405 -0.00142 0.00286 0.00001 -0.00003 135 4XZ -0.00435 0.00108 -0.00204 -0.00014 -0.00004 136 4YZ 0.00456 -0.00177 0.00225 0.00004 0.00001 137 17 C 1S -0.00684 0.00000 -0.00510 -0.00013 -0.00010 138 2S 0.01759 -0.00211 0.00932 0.00020 0.00011 139 2PX 0.06941 -0.02336 0.04609 0.00029 -0.00035 140 2PY 0.01266 -0.00347 0.00077 -0.00023 -0.00051 141 2PZ 0.06697 -0.02404 0.03742 0.00057 -0.00016 142 3S 0.02582 -0.00756 0.02019 0.00058 0.00130 143 3PX 0.06200 -0.02273 0.03712 0.00019 -0.00030 144 3PY 0.02752 -0.00858 0.01206 0.00002 -0.00056 145 3PZ 0.04223 -0.01207 0.02567 0.00055 0.00012 146 4XX 0.00154 -0.00065 0.00092 0.00000 0.00004 147 4YY 0.00039 0.00041 0.00063 0.00001 0.00000 148 4ZZ -0.00298 0.00042 -0.00198 -0.00004 -0.00003 149 4XY -0.00146 -0.00024 -0.00013 0.00005 0.00008 150 4XZ -0.00054 -0.00065 0.00061 0.00002 0.00006 151 4YZ -0.00051 -0.00063 -0.00050 0.00004 0.00008 152 18 H 1S 0.00600 -0.00032 0.00598 0.00017 0.00029 153 2S -0.00452 -0.00104 0.00645 0.00001 0.00042 154 19 H 1S 0.01781 -0.01074 0.00167 0.00048 0.00024 155 2S 0.02039 -0.01380 0.00013 0.00043 0.00047 156 20 H 1S -0.01278 0.00786 -0.00834 -0.00030 -0.00033 157 2S -0.03174 0.01639 -0.01833 -0.00041 -0.00052 158 21 H 1S -0.00700 0.00193 -0.00765 0.00009 -0.00041 159 2S -0.02739 0.00599 -0.02104 0.00027 -0.00060 160 22 O 1S 0.00036 0.00011 0.00205 0.00009 0.00005 161 2S -0.00155 0.00105 -0.00568 -0.00030 -0.00012 162 2PX -0.02169 0.00217 -0.01802 0.00010 -0.00069 163 2PY -0.00125 0.00103 0.00503 0.00007 0.00036 164 2PZ -0.03540 -0.00043 -0.01213 -0.00015 -0.00070 165 3S 0.00151 -0.00014 -0.00464 -0.00071 -0.00058 166 3PX -0.02050 0.00226 -0.01528 0.00000 -0.00055 167 3PY -0.00685 0.00142 0.00110 0.00011 0.00039 168 3PZ -0.03488 0.00287 -0.01448 -0.00016 -0.00043 169 4XX 0.00213 -0.00082 0.00124 0.00003 0.00000 170 4YY 0.00047 0.00010 0.00001 0.00001 0.00000 171 4ZZ -0.00210 0.00084 -0.00107 -0.00001 0.00005 172 4XY 0.00107 -0.00008 0.00071 -0.00001 0.00002 173 4XZ -0.00041 -0.00016 -0.00001 0.00000 0.00001 174 4YZ 0.00051 0.00018 -0.00003 0.00001 0.00004 175 23 O 1S -0.00170 -0.00117 -0.00120 0.00003 0.00028 176 2S 0.00502 0.00105 0.00429 0.00029 -0.00039 177 2PX 0.00606 0.00431 -0.01172 0.00189 -0.00082 178 2PY 0.01113 -0.00433 0.00846 0.00082 0.00040 179 2PZ -0.00746 0.01535 -0.03939 0.00110 -0.00148 180 3S 0.01933 0.00177 0.00850 0.00056 -0.00028 181 3PX -0.00008 0.00418 -0.01153 0.00131 -0.00044 182 3PY 0.01578 -0.00375 0.00898 0.00067 0.00032 183 3PZ -0.00944 0.01007 -0.02901 0.00086 -0.00085 184 4XX -0.00020 0.00041 -0.00044 -0.00003 -0.00010 185 4YY 0.00150 -0.00035 0.00067 0.00004 0.00003 186 4ZZ -0.00106 -0.00060 0.00020 -0.00004 0.00006 187 4XY -0.00012 0.00034 -0.00044 0.00009 -0.00003 188 4XZ -0.00182 0.00029 -0.00077 -0.00007 -0.00002 189 4YZ 0.00051 0.00048 -0.00129 0.00002 -0.00009 46 47 48 49 50 46 4ZZ 0.00110 47 4XY 0.00021 0.00077 48 4XZ -0.00017 -0.00002 0.00070 49 4YZ -0.00015 -0.00032 0.00039 0.00134 50 6 H 1S 0.00567 0.00596 -0.00814 -0.01198 0.21724 51 2S 0.00600 0.00552 -0.00607 -0.01152 0.17508 52 7 C 1S -0.00362 0.00128 0.00125 -0.00482 0.01303 53 2S 0.00683 -0.00250 -0.00243 0.00896 -0.02811 54 2PX -0.00425 -0.00552 -0.00985 -0.00406 0.00993 55 2PY 0.00905 0.00056 -0.00317 -0.00230 -0.00381 56 2PZ -0.00331 -0.00434 -0.00244 0.00890 -0.04387 57 3S 0.00650 -0.00289 0.00010 0.01073 -0.05137 58 3PX -0.00442 -0.00489 -0.00561 -0.00132 -0.00537 59 3PY 0.00289 -0.00013 0.00002 -0.00060 -0.00706 60 3PZ -0.00262 -0.00337 -0.00237 0.00332 -0.01815 61 4XX 0.00007 0.00022 0.00014 -0.00052 0.00274 62 4YY -0.00069 -0.00013 0.00045 0.00038 -0.00556 63 4ZZ 0.00016 0.00017 -0.00046 -0.00038 0.00659 64 4XY -0.00002 0.00001 -0.00021 0.00005 0.00010 65 4XZ -0.00040 0.00009 0.00017 0.00030 -0.00402 66 4YZ -0.00031 -0.00014 0.00007 0.00039 -0.00406 67 8 H 1S -0.00390 -0.00110 0.00251 0.00540 -0.02322 68 2S -0.00647 -0.00127 0.00294 0.00316 -0.02781 69 9 C 1S 0.00006 0.00019 0.00011 -0.00014 -0.00076 70 2S -0.00012 -0.00042 -0.00015 0.00067 0.00122 71 2PX -0.00036 -0.00099 -0.00019 -0.00117 -0.00236 72 2PY 0.00130 -0.00100 -0.00036 0.00007 -0.00106 73 2PZ 0.00025 -0.00074 -0.00048 0.00095 0.00145 74 3S -0.00190 -0.00316 -0.00127 0.00103 0.00393 75 3PX -0.00053 -0.00054 -0.00016 -0.00135 -0.00100 76 3PY 0.00173 -0.00070 -0.00043 0.00022 -0.00013 77 3PZ -0.00022 -0.00025 -0.00036 0.00098 -0.00072 78 4XX -0.00005 -0.00043 -0.00007 -0.00011 -0.00012 79 4YY 0.00003 0.00006 0.00001 0.00010 -0.00007 80 4ZZ 0.00008 0.00040 0.00004 -0.00011 0.00081 81 4XY 0.00016 -0.00004 -0.00014 -0.00020 0.00086 82 4XZ 0.00002 0.00000 0.00002 0.00009 -0.00019 83 4YZ -0.00011 0.00006 0.00013 0.00019 -0.00072 84 10 C 1S -0.00123 0.00009 0.00097 0.00088 -0.00724 85 2S 0.00202 -0.00010 -0.00212 -0.00188 0.01592 86 2PX -0.00498 0.00083 0.00441 0.00294 -0.02366 87 2PY -0.00142 0.00141 0.00173 0.00218 -0.01142 88 2PZ 0.00489 -0.00066 -0.00494 -0.00270 0.02600 89 3S 0.00426 0.00151 -0.00276 -0.00347 0.04112 90 3PX -0.00267 -0.00011 0.00257 0.00249 -0.02444 91 3PY -0.00012 0.00119 0.00113 0.00223 -0.01411 92 3PZ 0.00201 0.00006 -0.00265 -0.00177 0.01728 93 4XX 0.00034 0.00024 0.00028 -0.00002 0.00073 94 4YY -0.00027 -0.00006 0.00006 0.00004 0.00006 95 4ZZ -0.00016 -0.00026 -0.00023 0.00020 -0.00217 96 4XY 0.00007 -0.00006 -0.00010 -0.00004 0.00056 97 4XZ -0.00033 0.00008 0.00020 -0.00006 0.00042 98 4YZ -0.00005 0.00005 0.00018 0.00002 -0.00069 99 11 H 1S 0.00061 0.00118 0.00007 -0.00062 0.00337 100 2S 0.00099 0.00307 0.00015 -0.00105 0.00687 101 12 H 1S -0.00025 0.00095 0.00152 0.00018 0.00019 102 2S 0.00050 0.00208 0.00261 0.00057 0.00012 103 13 H 1S -0.00164 -0.00076 0.00061 0.00052 -0.00920 104 2S -0.00286 -0.00152 0.00015 0.00176 -0.02202 105 14 H 1S 0.00005 -0.00205 -0.00071 -0.00073 -0.00040 106 2S 0.00039 -0.00214 -0.00074 -0.00096 0.00029 107 15 C 1S -0.00012 -0.00007 -0.00017 -0.00003 -0.00012 108 2S 0.00036 0.00038 0.00037 0.00012 -0.00046 109 2PX 0.00074 0.00013 0.00031 -0.00002 0.00046 110 2PY -0.00073 -0.00085 -0.00048 -0.00029 -0.00125 111 2PZ -0.00003 0.00004 -0.00002 0.00005 -0.00163 112 3S 0.00060 0.00040 0.00059 0.00008 0.00060 113 3PX 0.00013 -0.00075 -0.00012 -0.00037 0.00267 114 3PY -0.00077 -0.00114 -0.00051 -0.00010 -0.00270 115 3PZ -0.00071 -0.00007 -0.00021 0.00012 -0.00340 116 4XX -0.00019 -0.00006 -0.00005 0.00002 -0.00036 117 4YY 0.00006 0.00001 0.00003 -0.00001 0.00005 118 4ZZ 0.00007 -0.00001 0.00000 -0.00002 0.00009 119 4XY 0.00007 0.00009 0.00002 0.00002 0.00016 120 4XZ -0.00016 -0.00003 -0.00003 0.00001 -0.00029 121 4YZ 0.00013 0.00014 0.00003 0.00003 0.00048 122 16 C 1S -0.00079 -0.00064 -0.00042 -0.00008 -0.00021 123 2S 0.00054 0.00110 0.00088 0.00014 0.00179 124 2PX 0.00379 0.00483 0.00371 0.00084 0.00448 125 2PY -0.00138 -0.00092 -0.00057 -0.00005 -0.00132 126 2PZ 0.00331 0.00453 0.00410 0.00075 0.00415 127 3S 0.00223 0.00139 0.00138 0.00157 -0.00487 128 3PX 0.00275 0.00429 0.00247 -0.00006 0.01026 129 3PY -0.00112 -0.00220 -0.00125 0.00037 -0.00725 130 3PZ 0.00202 0.00254 0.00261 0.00142 -0.00468 131 4XX 0.00034 0.00016 0.00009 -0.00004 0.00094 132 4YY -0.00010 -0.00001 -0.00003 0.00002 -0.00008 133 4ZZ -0.00020 -0.00016 -0.00007 -0.00003 -0.00042 134 4XY 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 135 4XZ 0.00024 0.00009 0.00012 -0.00001 0.00034 136 4YZ 0.00005 -0.00005 -0.00003 -0.00003 0.00014 137 17 C 1S 0.00004 0.00000 -0.00007 0.00005 0.00002 138 2S -0.00016 0.00028 0.00010 0.00032 -0.00081 139 2PX 0.00074 0.00042 0.00113 -0.00001 0.00140 140 2PY 0.00118 0.00071 0.00026 0.00007 0.00105 141 2PZ 0.00058 -0.00046 0.00087 -0.00003 -0.00024 142 3S -0.00033 0.00078 0.00070 -0.00103 0.00819 143 3PX 0.00036 0.00031 0.00039 0.00091 -0.00087 144 3PY 0.00039 -0.00069 -0.00028 0.00071 -0.00425 145 3PZ 0.00040 0.00021 0.00058 -0.00087 0.00481 146 4XX 0.00008 -0.00016 -0.00003 -0.00005 0.00001 147 4YY 0.00000 0.00008 0.00003 0.00004 0.00001 148 4ZZ -0.00006 -0.00002 -0.00005 -0.00001 -0.00010 149 4XY -0.00023 -0.00031 -0.00019 -0.00002 -0.00040 150 4XZ -0.00007 -0.00031 -0.00005 -0.00011 -0.00019 151 4YZ -0.00020 -0.00030 -0.00021 -0.00004 -0.00037 152 18 H 1S 0.00050 0.00017 0.00018 -0.00001 0.00014 153 2S 0.00117 -0.00023 0.00014 -0.00039 0.00522 154 19 H 1S -0.00076 -0.00114 -0.00097 -0.00011 -0.00203 155 2S -0.00211 -0.00285 -0.00166 0.00013 -0.00887 156 20 H 1S 0.00053 0.00141 0.00031 0.00024 0.00125 157 2S 0.00087 0.00233 0.00077 -0.00015 0.00406 158 21 H 1S -0.00097 -0.00025 -0.00031 0.00007 -0.00126 159 2S -0.00197 -0.00113 -0.00088 -0.00011 -0.00259 160 22 O 1S -0.00009 -0.00039 0.00001 -0.00016 -0.00024 161 2S 0.00025 0.00091 0.00006 0.00021 0.00104 162 2PX -0.00045 0.00128 -0.00034 0.00087 -0.00036 163 2PY -0.00042 -0.00035 -0.00013 -0.00017 0.00029 164 2PZ -0.00152 0.00076 -0.00058 0.00064 -0.00078 165 3S 0.00027 0.00184 0.00001 0.00139 -0.00178 166 3PX -0.00055 0.00063 -0.00044 0.00081 -0.00173 167 3PY -0.00036 -0.00066 -0.00009 -0.00040 0.00055 168 3PZ -0.00104 0.00052 -0.00047 0.00035 -0.00012 169 4XX -0.00003 -0.00005 0.00001 -0.00004 0.00000 170 4YY 0.00003 0.00008 0.00003 -0.00002 0.00012 171 4ZZ 0.00005 -0.00003 0.00001 -0.00007 0.00016 172 4XY 0.00004 -0.00002 0.00001 -0.00004 0.00010 173 4XZ -0.00003 -0.00012 0.00000 -0.00004 -0.00005 174 4YZ 0.00001 -0.00008 -0.00002 -0.00002 -0.00007 175 23 O 1S 0.00067 0.00020 0.00018 0.00005 0.00130 176 2S -0.00127 -0.00052 -0.00032 0.00006 -0.00406 177 2PX -0.00346 -0.00192 -0.00084 -0.00022 -0.00787 178 2PY 0.00045 -0.00018 0.00034 -0.00009 0.00129 179 2PZ -0.00451 -0.00238 -0.00090 0.00001 -0.01335 180 3S -0.00241 -0.00047 -0.00121 -0.00080 0.00047 181 3PX -0.00271 -0.00152 -0.00093 -0.00048 -0.00364 182 3PY 0.00014 0.00013 0.00014 -0.00010 0.00134 183 3PZ -0.00364 -0.00237 -0.00098 0.00000 -0.01085 184 4XX 0.00012 0.00017 0.00017 0.00007 -0.00012 185 4YY 0.00001 -0.00003 0.00002 0.00007 -0.00052 186 4ZZ 0.00005 -0.00013 -0.00009 -0.00001 0.00005 187 4XY -0.00014 -0.00008 -0.00003 -0.00004 -0.00015 188 4XZ 0.00007 0.00003 0.00004 -0.00001 0.00039 189 4YZ -0.00013 -0.00005 0.00001 0.00001 -0.00060 51 52 53 54 55 51 2S 0.16428 52 7 C 1S 0.01856 2.05493 53 2S -0.03297 -0.06108 0.32601 54 2PX 0.02490 0.00137 0.00135 0.34894 55 2PY 0.00037 0.00186 0.00372 0.01259 0.41139 56 2PZ -0.09600 -0.00409 0.00570 -0.03323 0.01965 57 3S -0.05570 -0.19677 0.28868 -0.04141 -0.00160 58 3PX -0.00627 0.00513 -0.00814 0.20158 -0.02642 59 3PY -0.00967 -0.00719 -0.00824 -0.02145 0.13270 60 3PZ -0.03605 0.00797 -0.01693 0.04361 -0.00315 61 4XX 0.00426 -0.01164 -0.01268 -0.00008 0.00550 62 4YY -0.00527 -0.01845 0.00165 -0.00442 -0.02175 63 4ZZ 0.00408 -0.01376 -0.00746 0.00382 0.00996 64 4XY 0.00095 -0.00144 0.00305 0.00713 -0.00232 65 4XZ -0.00382 0.00268 -0.00572 0.00067 -0.00586 66 4YZ -0.00629 -0.00106 0.00231 -0.00357 0.00095 67 8 H 1S -0.02695 -0.05974 0.11313 -0.03566 -0.26354 68 2S -0.03281 -0.01318 0.02654 -0.02582 -0.24292 69 9 C 1S -0.00031 -0.00188 0.00452 0.00258 0.00947 70 2S 0.00002 0.00482 -0.00915 -0.01152 -0.01815 71 2PX 0.00181 -0.00233 0.01074 0.01516 0.00543 72 2PY -0.00123 -0.01008 0.02606 0.02638 0.03534 73 2PZ -0.00429 0.00332 -0.00979 -0.00895 -0.00623 74 3S 0.00086 -0.00249 -0.01275 0.02497 -0.07999 75 3PX 0.00221 0.00056 0.00525 0.01173 0.00078 76 3PY 0.00083 -0.00694 0.02183 0.01113 0.05358 77 3PZ -0.00434 -0.00008 -0.00677 -0.00007 -0.00805 78 4XX -0.00076 0.00016 -0.00042 0.00365 -0.00128 79 4YY -0.00031 -0.00049 0.00081 -0.00065 0.00189 80 4ZZ 0.00187 -0.00026 0.00065 -0.00200 0.00081 81 4XY 0.00188 -0.00116 0.00266 0.00330 0.00360 82 4XZ -0.00024 -0.00026 0.00086 0.00015 0.00083 83 4YZ -0.00174 0.00106 -0.00215 -0.00485 -0.00280 84 10 C 1S -0.00969 0.01244 -0.02357 -0.03606 -0.02998 85 2S 0.02215 -0.02396 0.03949 0.07419 0.05502 86 2PX -0.04596 0.04790 -0.10347 -0.10576 -0.09325 87 2PY -0.01668 0.02375 -0.04950 -0.08846 -0.03189 88 2PZ 0.05317 -0.04592 0.09407 0.13904 0.08294 89 3S 0.05161 0.00574 0.02217 0.05712 0.11780 90 3PX -0.03545 0.00940 -0.03226 -0.05667 -0.04712 91 3PY -0.01672 0.00508 -0.00884 -0.04983 0.00330 92 3PZ 0.03123 -0.00844 0.03021 0.07258 0.04278 93 4XX 0.00122 -0.00124 0.00155 -0.00791 0.00281 94 4YY -0.00009 0.00066 -0.00218 -0.00160 -0.00988 95 4ZZ -0.00316 -0.00153 0.00225 0.00636 0.00273 96 4XY 0.00134 -0.00307 0.00570 0.00321 -0.00243 97 4XZ -0.00063 0.00455 -0.00898 -0.00379 -0.00623 98 4YZ -0.00166 0.00296 -0.00534 -0.00633 0.00254 99 11 H 1S 0.00973 -0.00412 0.01082 0.00465 0.01090 100 2S 0.01666 -0.00541 0.01200 0.00031 0.02099 101 12 H 1S -0.00468 0.00784 -0.02317 -0.02370 -0.00466 102 2S -0.00455 0.01198 -0.02844 -0.06284 -0.00793 103 13 H 1S -0.02129 0.00836 -0.01923 -0.00781 -0.00216 104 2S -0.03594 0.01324 -0.02578 0.00587 -0.01066 105 14 H 1S 0.00019 -0.00198 0.00839 0.02437 0.00437 106 2S -0.00060 -0.00264 0.00790 0.03233 0.01229 107 15 C 1S 0.00008 0.00027 0.00024 0.00299 -0.00030 108 2S -0.00106 -0.00037 -0.00033 -0.00789 0.00138 109 2PX -0.00132 -0.00136 0.00248 -0.01146 0.00154 110 2PY -0.00019 0.00231 -0.00451 0.02136 -0.00326 111 2PZ 0.00139 -0.00019 0.00112 0.00273 -0.00073 112 3S -0.00064 -0.00011 -0.00143 -0.01461 0.00083 113 3PX 0.00264 -0.00091 0.00222 -0.00298 0.00133 114 3PY -0.00379 0.00177 -0.00298 0.02406 -0.00635 115 3PZ -0.00047 0.00031 -0.00114 0.01038 -0.00087 116 4XX -0.00001 0.00038 -0.00037 0.00278 -0.00051 117 4YY -0.00008 -0.00008 0.00011 -0.00156 0.00022 118 4ZZ -0.00007 -0.00012 0.00031 -0.00052 0.00016 119 4XY 0.00016 -0.00018 0.00052 -0.00176 0.00062 120 4XZ 0.00016 0.00032 -0.00044 0.00163 -0.00015 121 4YZ -0.00036 -0.00046 0.00087 -0.00279 0.00053 122 16 C 1S -0.00032 -0.00178 0.00203 0.01014 -0.00432 123 2S 0.00115 0.00088 -0.01176 -0.01512 0.00318 124 2PX 0.01194 -0.00337 0.00216 -0.09618 0.03273 125 2PY -0.00115 -0.00036 0.00341 0.02837 -0.01780 126 2PZ 0.00745 -0.00708 0.00895 -0.08499 0.02216 127 3S -0.00909 0.01627 -0.00059 -0.03822 0.03809 128 3PX 0.01681 0.00364 -0.00783 -0.05826 0.02307 129 3PY -0.01081 0.00003 0.00570 0.03776 0.00623 130 3PZ -0.00448 0.00155 0.00701 -0.05985 0.01612 131 4XX 0.00039 -0.00145 0.00260 -0.00450 0.00217 132 4YY -0.00004 -0.00025 -0.00060 0.00146 -0.00225 133 4ZZ 0.00006 -0.00002 -0.00077 0.00198 -0.00006 134 4XY -0.00063 0.00060 -0.00158 0.00189 0.00082 135 4XZ 0.00061 -0.00108 0.00262 -0.00601 0.00199 136 4YZ -0.00044 0.00072 -0.00176 0.00142 0.00062 137 17 C 1S -0.00007 -0.00087 0.00340 -0.00345 0.00462 138 2S -0.00124 0.00284 -0.00361 0.00871 -0.00684 139 2PX -0.00782 0.00614 -0.01795 0.00240 -0.00664 140 2PY 0.00046 -0.00131 0.00280 -0.01761 0.01472 141 2PZ -0.00694 0.00598 -0.01530 0.01207 -0.00694 142 3S 0.01022 -0.00273 -0.01789 0.00113 -0.04083 143 3PX -0.00998 0.00469 -0.01285 0.00853 -0.00807 144 3PY -0.00992 0.00257 0.00144 0.01041 0.01209 145 3PZ 0.00221 0.00230 -0.01589 0.00856 -0.00736 146 4XX -0.00018 -0.00010 0.00008 0.00067 0.00035 147 4YY -0.00014 0.00014 -0.00011 -0.00040 -0.00008 148 4ZZ 0.00003 -0.00016 0.00093 0.00007 0.00083 149 4XY -0.00092 0.00029 -0.00009 0.00546 -0.00217 150 4XZ -0.00060 0.00012 -0.00031 0.00234 -0.00092 151 4YZ -0.00057 0.00042 -0.00030 0.00522 -0.00158 152 18 H 1S 0.00040 -0.00090 0.00132 -0.00531 0.00104 153 2S 0.00335 -0.00194 0.00386 -0.01244 0.00333 154 19 H 1S -0.00328 0.00589 -0.01361 0.02038 -0.00124 155 2S -0.01223 0.00655 -0.01226 0.04793 -0.01065 156 20 H 1S 0.00342 -0.00232 0.00538 -0.01953 0.00854 157 2S 0.00957 -0.00405 0.00722 -0.03566 0.01617 158 21 H 1S 0.00030 0.00153 -0.00249 0.01279 -0.00197 159 2S 0.00182 0.00193 -0.00161 0.02779 -0.00339 160 22 O 1S -0.00051 0.00002 -0.00146 0.00291 -0.00134 161 2S 0.00232 -0.00038 0.00284 -0.00861 0.00304 162 2PX 0.00181 -0.00122 0.00717 -0.00222 0.00519 163 2PY -0.00247 0.00050 -0.00170 0.00769 -0.00657 164 2PZ -0.00436 -0.00102 0.00619 0.00800 -0.00389 165 3S -0.00258 0.00101 0.00705 -0.01493 0.00946 166 3PX -0.00069 -0.00035 0.00719 0.00158 0.00442 167 3PY -0.00096 0.00003 -0.00141 0.00585 -0.00675 168 3PZ -0.00156 -0.00184 0.00706 0.00302 -0.00182 169 4XX -0.00020 0.00036 -0.00081 0.00128 -0.00060 170 4YY 0.00029 -0.00018 -0.00013 -0.00076 -0.00003 171 4ZZ 0.00056 -0.00033 0.00024 -0.00126 0.00029 172 4XY 0.00003 -0.00006 -0.00026 -0.00034 0.00010 173 4XZ -0.00015 0.00003 -0.00020 0.00061 -0.00015 174 4YZ 0.00010 0.00003 -0.00005 0.00071 -0.00019 175 23 O 1S -0.00057 -0.00086 0.00337 -0.01008 0.00120 176 2S -0.00093 0.00268 -0.00669 0.02196 -0.00204 177 2PX 0.00138 0.00889 -0.01756 0.06627 -0.01290 178 2PY -0.00569 -0.00037 -0.00094 0.00087 -0.00425 179 2PZ 0.00827 0.00866 -0.01316 0.06208 -0.01558 180 3S 0.00858 0.00061 -0.01747 0.05594 -0.00875 181 3PX 0.00378 0.00484 -0.01409 0.05225 -0.01129 182 3PY -0.00262 0.00011 -0.00346 0.00652 -0.00475 183 3PZ 0.00333 0.00749 -0.00983 0.05297 -0.01507 184 4XX 0.00019 -0.00003 0.00044 -0.00443 0.00134 185 4YY -0.00103 0.00025 0.00059 0.00045 -0.00067 186 4ZZ -0.00066 0.00030 0.00092 0.00040 0.00037 187 4XY 0.00023 0.00038 -0.00095 0.00295 -0.00044 188 4XZ 0.00027 -0.00027 0.00084 -0.00236 0.00032 189 4YZ 0.00033 0.00036 -0.00061 0.00133 0.00013 56 57 58 59 60 56 2PZ 0.39186 57 3S 0.00463 0.29351 58 3PX 0.03981 -0.03134 0.13460 59 3PY 0.01205 0.00440 -0.02086 0.05434 60 3PZ 0.16554 -0.02127 0.05105 -0.00138 0.08687 61 4XX -0.00825 -0.01007 -0.00215 0.00209 -0.00292 62 4YY -0.00238 0.00408 -0.00070 -0.00642 -0.00124 63 4ZZ 0.00779 -0.00795 0.00300 0.00273 0.00383 64 4XY -0.00298 0.00191 0.00336 -0.00167 0.00000 65 4XZ 0.00628 -0.00466 0.00247 -0.00207 0.00273 66 4YZ 0.01163 0.00248 -0.00016 0.00083 0.00367 67 8 H 1S -0.01523 0.11156 -0.00247 -0.08502 -0.01081 68 2S 0.00120 0.03261 0.00816 -0.07297 0.00332 69 9 C 1S -0.00507 0.00063 0.00005 0.00297 -0.00496 70 2S 0.01179 -0.00690 -0.00391 -0.00873 0.00965 71 2PX -0.01074 -0.01495 0.01466 -0.02170 -0.02705 72 2PY -0.01528 0.02631 0.01499 0.01261 -0.01784 73 2PZ 0.01169 -0.01130 -0.00689 0.01256 0.01019 74 3S 0.03942 -0.00944 0.02906 -0.02681 0.03636 75 3PX -0.01384 -0.01044 0.00962 -0.01197 -0.01674 76 3PY -0.01822 0.01954 0.00004 0.01613 -0.01327 77 3PZ 0.01470 -0.00764 -0.00018 0.00304 0.01048 78 4XX 0.00196 -0.00068 0.00402 0.00000 0.00059 79 4YY -0.00247 0.00049 -0.00173 0.00037 -0.00042 80 4ZZ -0.00116 0.00034 -0.00215 -0.00033 -0.00125 81 4XY -0.00442 0.00074 0.00167 -0.00002 -0.00246 82 4XZ -0.00124 0.00067 0.00003 -0.00076 -0.00127 83 4YZ 0.00362 -0.00239 -0.00205 -0.00053 0.00114 84 10 C 1S 0.04416 0.00108 -0.00169 -0.00483 0.00524 85 2S -0.09016 0.01380 0.01259 0.01502 -0.01805 86 2PX 0.15607 -0.06878 -0.04387 -0.00853 0.05917 87 2PY 0.07093 -0.03177 -0.03958 -0.01132 0.02976 88 2PZ -0.13094 0.09340 0.03897 0.01734 -0.04188 89 3S -0.11982 -0.00959 -0.01347 0.02720 -0.03146 90 3PX 0.07739 -0.01393 -0.02373 -0.00357 0.02816 91 3PY 0.03351 -0.00118 -0.02542 -0.00175 0.00869 92 3PZ -0.05938 0.02438 0.02246 0.00471 -0.01695 93 4XX -0.00507 0.00362 -0.00668 0.00209 -0.00403 94 4YY 0.00164 -0.00155 0.00045 -0.00350 0.00121 95 4ZZ 0.00848 -0.00028 0.00567 0.00007 0.00431 96 4XY -0.00650 0.00384 0.00178 -0.00226 -0.00329 97 4XZ 0.00419 -0.00794 -0.00103 -0.00120 0.00202 98 4YZ 0.00393 -0.00518 -0.00285 0.00178 0.00106 99 11 H 1S -0.01587 0.01434 -0.00147 -0.00439 -0.00935 100 2S -0.02861 0.01288 -0.01138 -0.00184 -0.01854 101 12 H 1S 0.01467 -0.01004 -0.02696 0.01210 0.00690 102 2S 0.01758 -0.00442 -0.04470 0.01397 -0.00202 103 13 H 1S 0.03479 -0.03973 0.00862 0.00045 0.01726 104 2S 0.08285 -0.04434 0.02829 -0.00503 0.03715 105 14 H 1S -0.00381 -0.00715 0.02215 -0.00996 -0.01260 106 2S -0.00475 -0.00386 0.02882 -0.00252 -0.01210 107 15 C 1S 0.00114 -0.00368 0.00194 -0.00126 0.00180 108 2S -0.00188 0.00582 -0.00378 0.00124 -0.00621 109 2PX -0.00334 0.01153 -0.00374 0.00221 -0.01195 110 2PY 0.00771 -0.01394 0.01395 0.00027 0.01123 111 2PZ 0.00114 0.00543 0.00371 0.00570 0.00116 112 3S -0.00543 0.00443 -0.00692 0.00086 -0.00892 113 3PX -0.00393 0.00018 -0.00163 -0.00249 -0.00282 114 3PY 0.01166 -0.00334 0.01834 -0.00134 0.01094 115 3PZ 0.00565 -0.00743 0.00652 -0.00362 0.00588 116 4XX 0.00110 -0.00272 0.00166 -0.00214 0.00122 117 4YY -0.00039 0.00080 -0.00111 0.00083 -0.00031 118 4ZZ -0.00009 0.00177 -0.00018 0.00125 -0.00035 119 4XY -0.00083 -0.00033 -0.00147 0.00048 -0.00065 120 4XZ 0.00077 -0.00332 0.00067 -0.00188 0.00154 121 4YZ -0.00119 0.00359 -0.00202 0.00136 -0.00160 122 16 C 1S 0.00361 0.00643 -0.00004 -0.00140 0.00539 123 2S -0.00712 -0.00116 -0.00216 0.00541 -0.00889 124 2PX -0.05343 -0.00329 -0.06340 0.00957 -0.04566 125 2PY 0.01151 0.00310 0.01665 0.00035 0.02344 126 2PZ -0.05579 0.03656 -0.06052 0.02168 -0.04284 127 3S 0.00097 0.01384 -0.01593 0.01741 -0.01385 128 3PX -0.04995 -0.00398 -0.04198 0.00783 -0.03718 129 3PY 0.02707 0.00071 0.02790 -0.00033 0.02218 130 3PZ -0.01993 0.01977 -0.03872 0.01251 -0.02312 131 4XX -0.00488 0.00638 -0.00377 0.00275 -0.00391 132 4YY 0.00098 -0.00161 0.00109 -0.00074 0.00119 133 4ZZ 0.00252 -0.00388 0.00146 -0.00224 0.00186 134 4XY 0.00154 0.00038 0.00156 0.00189 0.00098 135 4XZ -0.00294 0.00234 -0.00458 0.00114 -0.00211 136 4YZ 0.00120 -0.00168 0.00232 0.00026 -0.00021 137 17 C 1S -0.00223 -0.00192 -0.00290 -0.00120 -0.00259 138 2S 0.00600 -0.00263 0.00729 -0.00026 0.00498 139 2PX 0.00500 0.00495 0.01484 0.01265 -0.00067 140 2PY -0.00875 0.00301 -0.01430 -0.00281 -0.01854 141 2PZ 0.00835 -0.00920 0.02573 0.00904 -0.00178 142 3S -0.00820 -0.00974 0.00297 -0.00290 -0.00039 143 3PX 0.02080 0.00119 0.01711 0.00774 0.00678 144 3PY 0.01393 0.00634 0.01234 0.00361 0.00139 145 3PZ -0.00722 -0.00802 0.01410 0.00453 -0.00697 146 4XX 0.00020 0.00043 0.00098 0.00086 -0.00015 147 4YY -0.00049 0.00088 -0.00024 0.00030 -0.00009 148 4ZZ -0.00005 -0.00051 -0.00054 -0.00100 -0.00011 149 4XY 0.00308 0.00001 0.00373 -0.00080 0.00275 150 4XZ 0.00171 0.00077 0.00235 0.00078 0.00178 151 4YZ 0.00311 -0.00202 0.00404 -0.00121 0.00259 152 18 H 1S -0.00239 0.01208 -0.00158 0.00875 -0.00401 153 2S -0.00849 0.02081 -0.00649 0.01472 -0.00775 154 19 H 1S 0.02039 -0.02747 0.02254 -0.01068 0.00692 155 2S 0.04125 -0.03275 0.04295 -0.01625 0.02356 156 20 H 1S -0.01188 0.00796 -0.02139 -0.00248 -0.01045 157 2S -0.03080 0.00731 -0.03645 -0.00297 -0.02163 158 21 H 1S 0.00486 -0.01618 0.00530 -0.01053 0.00920 159 2S 0.00985 -0.02882 0.01289 -0.01947 0.01836 160 22 O 1S 0.00101 0.00457 0.00208 0.00260 0.00092 161 2S -0.00527 -0.01157 -0.00614 -0.00614 -0.00469 162 2PX -0.00201 -0.01279 -0.00674 -0.01516 -0.00523 163 2PY 0.00398 0.00839 0.00806 -0.00077 0.00886 164 2PZ 0.00418 -0.00219 -0.00039 -0.01150 0.00886 165 3S 0.00558 -0.00783 -0.01132 -0.00440 0.00200 166 3PX 0.00312 -0.00780 -0.00336 -0.01144 0.00045 167 3PY 0.00125 0.00525 0.00639 -0.00116 0.00585 168 3PZ -0.00072 -0.00100 -0.00407 -0.00954 0.00420 169 4XX 0.00032 -0.00078 0.00132 -0.00004 0.00027 170 4YY -0.00104 -0.00018 -0.00066 -0.00002 -0.00119 171 4ZZ -0.00124 0.00069 -0.00124 0.00035 -0.00071 172 4XY -0.00031 0.00056 -0.00016 0.00050 -0.00023 173 4XZ 0.00021 -0.00010 0.00064 0.00005 0.00038 174 4YZ 0.00044 -0.00019 0.00054 0.00017 0.00034 175 23 O 1S -0.00238 0.00144 -0.00264 -0.00206 -0.00641 176 2S 0.00742 0.00390 0.00683 0.00693 0.01295 177 2PX 0.02471 -0.04864 0.04552 -0.02804 0.03114 178 2PY 0.00146 0.02108 0.01180 -0.00719 -0.01287 179 2PZ 0.02920 -0.09207 0.03826 -0.05302 0.04296 180 3S 0.00524 -0.02044 0.02388 0.00109 0.02509 181 3PX 0.01697 -0.04102 0.03456 -0.02402 0.02363 182 3PY 0.00072 0.00959 0.01158 -0.00613 -0.00742 183 3PZ 0.02887 -0.06526 0.03394 -0.03854 0.03637 184 4XX -0.00168 0.00033 -0.00301 0.00034 -0.00159 185 4YY 0.00094 0.00178 0.00115 -0.00060 -0.00051 186 4ZZ 0.00115 0.00201 0.00059 0.00102 0.00014 187 4XY 0.00067 -0.00204 0.00209 -0.00096 0.00127 188 4XZ -0.00077 0.00053 -0.00173 0.00002 -0.00067 189 4YZ 0.00079 -0.00375 0.00076 -0.00165 0.00120 61 62 63 64 65 61 4XX 0.00127 62 4YY -0.00040 0.00185 63 4ZZ 0.00022 -0.00083 0.00134 64 4XY -0.00012 0.00016 -0.00014 0.00038 65 4XZ -0.00009 0.00034 0.00007 0.00002 0.00090 66 4YZ -0.00033 0.00008 0.00006 -0.00024 0.00012 67 8 H 1S -0.00811 0.01662 -0.01016 0.00237 0.00185 68 2S -0.00547 0.01575 -0.00812 0.00162 0.00344 69 9 C 1S 0.00045 -0.00142 0.00046 -0.00079 -0.00011 70 2S -0.00095 0.00319 -0.00115 0.00142 0.00021 71 2PX 0.00047 -0.00069 0.00134 -0.00048 0.00108 72 2PY 0.00243 -0.00808 0.00239 -0.00547 -0.00207 73 2PZ -0.00109 0.00084 -0.00022 0.00059 -0.00078 74 3S -0.00264 0.00575 -0.00201 0.00197 0.00035 75 3PX -0.00002 0.00023 0.00031 -0.00015 0.00028 76 3PY 0.00159 -0.00556 0.00155 -0.00250 -0.00257 77 3PZ -0.00061 0.00032 0.00032 0.00042 -0.00025 78 4XX -0.00003 -0.00010 0.00014 -0.00020 0.00013 79 4YY 0.00006 0.00009 -0.00005 0.00026 -0.00024 80 4ZZ 0.00010 -0.00023 0.00002 -0.00012 -0.00004 81 4XY -0.00019 -0.00016 0.00019 0.00005 -0.00006 82 4XZ 0.00006 -0.00006 0.00004 -0.00001 0.00006 83 4YZ -0.00022 0.00012 0.00025 -0.00011 0.00007 84 10 C 1S -0.00217 0.00156 -0.00143 -0.00239 0.00437 85 2S 0.00325 -0.00345 0.00169 0.00462 -0.00808 86 2PX 0.00835 0.00282 -0.00375 -0.00337 0.00314 87 2PY -0.00373 0.00945 -0.00316 0.00344 0.00565 88 2PZ 0.00581 -0.00289 -0.00993 0.00554 -0.00345 89 3S 0.00542 -0.00724 0.00263 0.00422 -0.01029 90 3PX 0.00303 0.00228 -0.00258 -0.00160 0.00109 91 3PY -0.00205 0.00365 -0.00115 0.00156 0.00312 92 3PZ 0.00314 -0.00214 -0.00367 0.00259 -0.00117 93 4XX 0.00072 -0.00025 -0.00050 -0.00023 -0.00024 94 4YY -0.00030 0.00084 -0.00035 0.00017 0.00032 95 4ZZ -0.00057 -0.00041 0.00080 -0.00011 0.00005 96 4XY -0.00043 0.00024 -0.00003 0.00014 -0.00001 97 4XZ 0.00031 0.00014 0.00018 -0.00017 0.00018 98 4YZ -0.00007 -0.00018 0.00051 -0.00025 -0.00001 99 11 H 1S 0.00148 -0.00152 -0.00049 -0.00075 -0.00039 100 2S 0.00239 -0.00248 -0.00055 -0.00054 -0.00038 101 12 H 1S 0.00852 -0.00239 -0.00292 -0.00078 -0.00298 102 2S 0.00744 -0.00166 -0.00322 -0.00206 -0.00037 103 13 H 1S -0.00315 -0.00269 0.00875 -0.00196 -0.00197 104 2S -0.00459 -0.00207 0.00871 -0.00230 0.00141 105 14 H 1S -0.00032 -0.00102 0.00150 -0.00086 0.00039 106 2S -0.00043 -0.00202 0.00252 -0.00114 0.00120 107 15 C 1S 0.00012 0.00016 0.00000 0.00009 -0.00028 108 2S -0.00003 -0.00029 0.00021 -0.00009 0.00103 109 2PX -0.00057 0.00007 0.00019 -0.00001 0.00039 110 2PY 0.00046 -0.00011 0.00036 0.00032 0.00031 111 2PZ -0.00027 0.00020 0.00013 0.00026 -0.00035 112 3S 0.00036 -0.00018 0.00015 -0.00023 0.00132 113 3PX -0.00002 0.00014 -0.00032 -0.00004 -0.00112 114 3PY -0.00026 0.00009 0.00034 0.00020 0.00033 115 3PZ 0.00012 0.00009 0.00010 0.00030 -0.00019 116 4XX 0.00011 0.00000 -0.00001 0.00007 -0.00008 117 4YY -0.00008 0.00002 0.00000 -0.00007 0.00004 118 4ZZ -0.00006 0.00000 -0.00003 0.00001 -0.00008 119 4XY 0.00003 0.00001 -0.00002 0.00002 -0.00005 120 4XZ 0.00013 -0.00001 0.00001 0.00000 0.00002 121 4YZ -0.00013 0.00004 -0.00006 0.00000 -0.00017 122 16 C 1S -0.00117 0.00008 -0.00041 0.00011 -0.00101 123 2S 0.00203 -0.00132 0.00005 -0.00072 0.00281 124 2PX 0.00413 -0.00200 0.00061 -0.00214 0.00601 125 2PY -0.00259 0.00199 -0.00069 -0.00057 -0.00293 126 2PZ 0.00356 -0.00090 -0.00119 -0.00182 0.00182 127 3S 0.00247 -0.00286 0.00019 -0.00121 0.00360 128 3PX 0.00353 -0.00204 0.00070 -0.00115 0.00414 129 3PY -0.00196 -0.00003 0.00085 0.00007 -0.00154 130 3PZ 0.00187 -0.00072 -0.00039 -0.00128 0.00210 131 4XX -0.00016 0.00001 -0.00010 0.00002 -0.00029 132 4YY -0.00007 0.00015 0.00002 0.00001 0.00009 133 4ZZ 0.00014 -0.00003 0.00004 0.00003 -0.00001 134 4XY 0.00005 -0.00011 0.00014 -0.00001 0.00024 135 4XZ -0.00007 0.00007 -0.00016 -0.00011 -0.00027 136 4YZ 0.00008 -0.00014 0.00021 -0.00003 0.00044 137 17 C 1S 0.00024 -0.00007 0.00001 0.00027 -0.00049 138 2S -0.00030 0.00036 0.00038 -0.00025 0.00107 139 2PX 0.00127 -0.00064 0.00194 -0.00123 0.00619 140 2PY 0.00119 -0.00103 0.00083 0.00074 0.00141 141 2PZ 0.00139 -0.00063 0.00185 -0.00073 0.00555 142 3S 0.00013 0.00170 0.00004 -0.00048 0.00209 143 3PX 0.00034 -0.00053 0.00198 -0.00048 0.00506 144 3PY -0.00014 -0.00098 0.00133 0.00017 0.00188 145 3PZ 0.00142 -0.00051 0.00116 -0.00049 0.00352 146 4XX -0.00003 -0.00004 0.00004 0.00002 0.00011 147 4YY 0.00002 -0.00001 -0.00003 -0.00003 0.00004 148 4ZZ 0.00000 0.00001 -0.00004 0.00007 -0.00023 149 4XY -0.00022 0.00012 -0.00002 0.00009 -0.00026 150 4XZ -0.00009 0.00006 -0.00003 -0.00008 -0.00006 151 4YZ -0.00017 0.00007 0.00005 0.00009 -0.00011 152 18 H 1S -0.00031 -0.00002 0.00003 0.00004 0.00001 153 2S -0.00056 -0.00005 -0.00026 -0.00022 -0.00094 154 19 H 1S 0.00073 -0.00119 0.00145 0.00043 0.00289 155 2S -0.00068 -0.00045 0.00205 0.00066 0.00206 156 20 H 1S 0.00033 -0.00020 -0.00034 0.00021 -0.00086 157 2S 0.00129 -0.00042 -0.00109 0.00013 -0.00197 158 21 H 1S 0.00061 -0.00012 -0.00010 0.00014 -0.00018 159 2S 0.00067 0.00015 -0.00040 0.00043 -0.00174 160 22 O 1S -0.00012 -0.00012 -0.00010 -0.00009 0.00001 161 2S 0.00034 0.00021 0.00019 0.00022 0.00001 162 2PX 0.00028 0.00017 -0.00013 0.00113 -0.00181 163 2PY -0.00028 0.00052 -0.00023 -0.00053 -0.00036 164 2PZ -0.00064 0.00104 -0.00053 0.00061 -0.00291 165 3S -0.00003 0.00004 0.00037 0.00019 0.00034 166 3PX -0.00008 0.00017 -0.00021 0.00088 -0.00170 167 3PY -0.00023 0.00054 -0.00038 -0.00043 -0.00067 168 3PZ -0.00059 0.00085 -0.00068 0.00053 -0.00291 169 4XX 0.00006 -0.00001 0.00007 -0.00002 0.00018 170 4YY 0.00002 -0.00001 0.00001 0.00003 0.00004 171 4ZZ -0.00001 0.00000 -0.00008 -0.00001 -0.00017 172 4XY 0.00001 -0.00003 0.00002 -0.00002 0.00010 173 4XZ 0.00001 0.00000 -0.00001 -0.00003 0.00000 174 4YZ -0.00004 -0.00001 0.00000 0.00000 0.00002 175 23 O 1S 0.00006 0.00031 0.00003 -0.00009 -0.00002 176 2S -0.00008 -0.00072 -0.00014 0.00028 0.00003 177 2PX 0.00328 -0.00077 0.00034 0.00102 0.00068 178 2PY -0.00016 0.00000 0.00011 -0.00006 0.00042 179 2PZ 0.00250 0.00015 0.00078 0.00019 0.00165 180 3S -0.00018 -0.00078 0.00104 0.00071 0.00046 181 3PX 0.00191 -0.00033 0.00043 0.00084 0.00008 182 3PY 0.00012 -0.00010 0.00035 0.00010 0.00087 183 3PZ 0.00158 0.00028 0.00031 0.00031 0.00070 184 4XX 0.00023 -0.00008 -0.00007 -0.00009 0.00016 185 4YY -0.00007 0.00004 -0.00002 0.00001 0.00008 186 4ZZ -0.00017 0.00001 -0.00003 0.00003 -0.00015 187 4XY 0.00014 -0.00002 0.00001 0.00002 -0.00003 188 4XZ -0.00003 0.00005 -0.00005 -0.00005 -0.00011 189 4YZ 0.00017 -0.00004 0.00006 -0.00001 0.00017 66 67 68 69 70 66 4YZ 0.00071 67 8 H 1S 0.00063 0.21689 68 2S 0.00083 0.17480 0.16312 69 9 C 1S 0.00080 -0.00735 -0.00920 2.05093 70 2S -0.00154 0.01455 0.01851 -0.05356 0.30675 71 2PX 0.00075 -0.00327 -0.01493 -0.00216 0.00247 72 2PY 0.00493 -0.03619 -0.05935 -0.00197 0.00049 73 2PZ -0.00059 0.00279 0.01378 0.00106 -0.00015 74 3S -0.00156 0.04866 0.05328 -0.18821 0.28344 75 3PX 0.00036 0.00061 -0.00390 0.00084 0.00408 76 3PY 0.00195 -0.03681 -0.04916 0.00045 0.00297 77 3PZ -0.00007 0.00265 0.00732 0.00065 -0.00479 78 4XX 0.00011 -0.00016 0.00001 -0.01716 -0.00165 79 4YY -0.00023 -0.00012 0.00025 -0.01550 -0.00526 80 4ZZ 0.00014 -0.00078 -0.00199 -0.01720 -0.00155 81 4XY -0.00017 -0.00162 -0.00254 -0.00095 0.00184 82 4XZ 0.00001 -0.00031 -0.00110 -0.00087 0.00221 83 4YZ 0.00011 0.00123 0.00178 0.00108 -0.00202 84 10 C 1S 0.00280 0.01192 0.01495 0.01005 -0.01959 85 2S -0.00538 -0.02350 -0.02651 -0.01959 0.03093 86 2PX 0.00632 0.02590 0.05280 0.00333 -0.00747 87 2PY -0.00256 0.03152 0.05873 -0.06220 0.12851 88 2PZ -0.00441 -0.02255 -0.04427 -0.00196 0.00419 89 3S -0.00641 -0.07034 -0.07135 0.00743 0.01043 90 3PX 0.00361 0.02243 0.03188 0.00123 -0.00546 91 3PY -0.00078 0.00898 0.01737 -0.01339 0.04076 92 3PZ -0.00221 -0.01991 -0.02753 -0.00141 0.00469 93 4XX 0.00007 -0.00107 -0.00228 0.00213 -0.00499 94 4YY -0.00012 0.00654 0.00714 -0.00691 0.01194 95 4ZZ 0.00032 -0.00226 -0.00258 0.00191 -0.00471 96 4XY -0.00019 0.00353 0.00143 -0.00027 0.00034 97 4XZ 0.00010 0.00070 0.00284 0.00003 -0.00021 98 4YZ 0.00011 -0.00328 -0.00149 0.00016 -0.00014 99 11 H 1S 0.00062 -0.00710 -0.01833 -0.05232 0.10153 100 2S 0.00067 -0.01349 -0.02634 -0.00563 0.02059 101 12 H 1S 0.00156 -0.00866 -0.00364 0.00849 -0.02092 102 2S 0.00201 -0.00561 -0.00187 0.01082 -0.02313 103 13 H 1S 0.00112 -0.01313 -0.00817 0.00750 -0.01927 104 2S 0.00287 -0.01111 -0.00323 0.00827 -0.01896 105 14 H 1S 0.00054 -0.00553 -0.01301 -0.05287 0.10266 106 2S 0.00035 -0.01238 -0.01781 -0.00681 0.02188 107 15 C 1S 0.00002 0.00010 0.00086 -0.00054 0.00085 108 2S -0.00011 -0.00067 -0.00313 0.00146 -0.00316 109 2PX -0.00014 0.00114 -0.00343 0.00150 -0.00258 110 2PY 0.00006 -0.00163 0.00631 0.00098 -0.00132 111 2PZ 0.00013 0.00106 0.00330 -0.00051 0.00143 112 3S -0.00028 -0.00023 -0.00303 0.00214 -0.00368 113 3PX -0.00004 0.00044 -0.00209 -0.00085 0.00244 114 3PY 0.00009 0.00108 0.00436 0.00014 -0.00061 115 3PZ 0.00027 -0.00048 0.00068 -0.00081 0.00134 116 4XX 0.00004 -0.00008 -0.00033 -0.00030 0.00069 117 4YY -0.00001 0.00007 0.00029 0.00022 -0.00059 118 4ZZ 0.00002 0.00010 0.00030 -0.00012 0.00020 119 4XY 0.00001 -0.00008 0.00018 0.00013 0.00007 120 4XZ 0.00003 -0.00028 -0.00021 -0.00006 0.00001 121 4YZ 0.00001 0.00034 -0.00030 0.00009 -0.00026 122 16 C 1S 0.00033 0.00351 0.00299 -0.00111 0.00217 123 2S -0.00075 -0.00613 -0.00426 0.00181 -0.00414 124 2PX -0.00200 -0.01582 -0.02177 0.00869 -0.01777 125 2PY -0.00008 0.01298 0.01746 -0.00054 0.00136 126 2PZ -0.00168 -0.00547 -0.01239 0.00636 -0.01399 127 3S -0.00034 -0.02333 -0.02506 0.00590 -0.00783 128 3PX -0.00204 -0.01586 -0.01979 0.00658 -0.01730 129 3PY 0.00065 -0.00394 -0.00221 -0.00087 0.00302 130 3PZ -0.00043 -0.00445 -0.00895 0.00574 -0.00704 131 4XX -0.00009 0.00013 -0.00085 -0.00012 0.00019 132 4YY 0.00000 0.00115 0.00170 0.00005 0.00008 133 4ZZ 0.00010 -0.00051 -0.00047 -0.00043 0.00076 134 4XY -0.00002 -0.00129 -0.00010 0.00017 -0.00072 135 4XZ -0.00001 0.00029 -0.00036 0.00013 -0.00013 136 4YZ -0.00005 -0.00132 -0.00092 0.00020 -0.00039 137 17 C 1S 0.00025 -0.00157 -0.00290 -0.00252 0.00388 138 2S -0.00040 0.00237 0.00461 0.00480 -0.00790 139 2PX -0.00130 -0.00430 0.00196 0.00742 -0.02077 140 2PY 0.00016 -0.00874 -0.01590 0.00329 -0.00691 141 2PZ -0.00105 -0.00434 0.00488 0.00118 -0.00214 142 3S -0.00116 0.01882 0.02528 0.00752 -0.01862 143 3PX -0.00053 -0.00227 0.00329 0.00620 -0.00786 144 3PY 0.00013 -0.00882 -0.00983 0.00413 -0.00703 145 3PZ -0.00100 -0.00334 0.00171 0.00045 -0.00999 146 4XX -0.00003 -0.00027 0.00021 -0.00102 0.00157 147 4YY -0.00003 0.00011 0.00003 0.00005 -0.00062 148 4ZZ 0.00008 -0.00015 -0.00073 -0.00016 -0.00010 149 4XY 0.00010 0.00109 0.00139 -0.00019 0.00037 150 4XZ 0.00001 0.00042 0.00109 0.00002 -0.00007 151 4YZ 0.00008 0.00054 0.00106 -0.00076 0.00131 152 18 H 1S -0.00002 0.00047 0.00154 0.00010 0.00011 153 2S -0.00021 0.00052 0.00166 -0.00052 0.00168 154 19 H 1S 0.00033 -0.00755 -0.00513 -0.00055 0.00176 155 2S 0.00100 -0.00284 0.00157 -0.00210 0.00548 156 20 H 1S 0.00012 -0.00200 -0.00899 0.00421 -0.00921 157 2S 0.00006 -0.00474 -0.01453 0.00015 -0.00447 158 21 H 1S 0.00016 -0.00109 -0.00100 -0.00114 0.00218 159 2S 0.00049 -0.00069 -0.00061 -0.00345 0.00716 160 22 O 1S -0.00003 0.00034 0.00124 0.00044 -0.00157 161 2S -0.00002 -0.00088 -0.00302 -0.00137 0.00300 162 2PX 0.00051 -0.00065 -0.00815 -0.00296 0.01007 163 2PY -0.00004 0.00349 0.00103 -0.00165 -0.00188 164 2PZ 0.00067 0.00569 -0.00002 0.00003 -0.00152 165 3S 0.00034 -0.00296 -0.00582 -0.00054 0.01055 166 3PX 0.00055 -0.00011 -0.00565 -0.00206 0.00958 167 3PY -0.00006 0.00390 0.00233 -0.00172 -0.00105 168 3PZ 0.00055 0.00487 -0.00050 -0.00059 -0.00081 169 4XX -0.00003 -0.00010 0.00025 0.00012 -0.00090 170 4YY -0.00002 0.00003 -0.00002 -0.00010 -0.00042 171 4ZZ 0.00001 0.00005 -0.00007 -0.00034 -0.00011 172 4XY -0.00002 -0.00015 -0.00003 0.00009 -0.00065 173 4XZ 0.00000 -0.00001 0.00015 -0.00013 -0.00010 174 4YZ -0.00001 0.00004 0.00035 -0.00005 0.00045 175 23 O 1S -0.00011 0.00125 -0.00309 0.00015 0.00042 176 2S 0.00026 -0.00261 0.00678 -0.00021 -0.00070 177 2PX 0.00025 -0.00526 -0.00002 -0.00393 0.00729 178 2PY -0.00032 0.00239 -0.01304 -0.00083 -0.00074 179 2PZ 0.00033 -0.00184 0.00161 -0.00361 0.00759 180 3S -0.00033 -0.00517 0.01142 -0.00062 -0.00499 181 3PX 0.00012 -0.00310 0.00016 -0.00366 0.00588 182 3PY -0.00035 0.00102 -0.00824 -0.00033 -0.00159 183 3PZ 0.00054 0.00062 0.00427 -0.00369 0.00831 184 4XX -0.00002 -0.00048 -0.00078 0.00027 -0.00037 185 4YY 0.00002 0.00063 -0.00041 0.00008 0.00010 186 4ZZ 0.00008 0.00014 0.00015 -0.00004 0.00041 187 4XY -0.00001 -0.00034 -0.00006 -0.00015 0.00024 188 4XZ 0.00001 0.00032 -0.00008 0.00001 0.00003 189 4YZ 0.00001 -0.00055 -0.00024 0.00000 0.00006 71 72 73 74 75 71 2PX 0.39946 72 2PY 0.00273 0.38112 73 2PZ 0.00826 -0.00399 0.40015 74 3S -0.02740 -0.00449 0.02951 0.31661 75 3PX 0.18488 0.00135 -0.00023 -0.01343 0.08895 76 3PY 0.00883 0.17478 -0.00087 -0.00454 0.00399 77 3PZ -0.00273 -0.00166 0.17903 0.01442 -0.00470 78 4XX 0.01424 0.00838 0.01103 0.00061 0.00654 79 4YY -0.00118 -0.01525 0.00027 -0.00513 -0.00060 80 4ZZ -0.00941 0.01006 -0.01441 -0.00144 -0.00411 81 4XY 0.01373 0.00047 0.00100 0.00145 0.00647 82 4XZ 0.01148 0.00052 -0.00893 0.00055 0.00513 83 4YZ 0.00121 -0.00054 0.01458 -0.00172 0.00046 84 10 C 1S 0.00333 0.06220 -0.00194 0.00743 0.00123 85 2S -0.00747 -0.12851 0.00415 0.01043 -0.00546 86 2PX 0.00232 0.00261 -0.00518 -0.00700 -0.00955 87 2PY -0.00259 -0.31517 -0.00039 0.12405 0.00030 88 2PZ -0.00518 0.00030 0.00448 0.00174 0.00001 89 3S -0.00698 -0.12405 0.00171 -0.02347 -0.00318 90 3PX -0.00955 -0.00029 0.00000 -0.00318 -0.00936 91 3PY 0.01499 -0.14739 -0.00996 0.02728 0.00758 92 3PZ 0.00257 0.00425 -0.00656 0.00286 0.00270 93 4XX -0.00014 0.00739 -0.00084 -0.00733 -0.00053 94 4YY 0.00050 -0.00832 -0.00006 0.01334 0.00060 95 4ZZ 0.00084 0.00779 -0.00005 -0.00345 0.00042 96 4XY 0.01106 -0.00012 0.00061 0.00013 0.00558 97 4XZ -0.00040 -0.00087 0.00033 0.00019 -0.00054 98 4YZ 0.00058 -0.00014 0.01102 -0.00029 0.00002 99 11 H 1S -0.05696 0.09048 -0.24608 0.07881 -0.02310 100 2S -0.05726 0.07749 -0.22659 -0.00345 -0.02448 101 12 H 1S -0.02233 0.02680 -0.00813 -0.03330 -0.01771 102 2S -0.03250 0.05106 -0.01877 -0.03855 -0.02211 103 13 H 1S 0.00768 0.02963 0.02138 -0.02028 0.00205 104 2S 0.02008 0.05420 0.03578 -0.01039 0.00787 105 14 H 1S 0.24468 0.08048 0.06957 0.08698 0.11387 106 2S 0.21795 0.06586 0.06415 0.00976 0.09997 107 15 C 1S -0.00145 0.00079 0.00008 0.00408 -0.00122 108 2S 0.00494 -0.00162 -0.00043 -0.01164 0.00217 109 2PX 0.00379 -0.00213 0.00052 -0.01698 0.00154 110 2PY 0.00601 -0.00249 0.00262 -0.00749 0.00584 111 2PZ -0.00241 0.00040 -0.00197 0.00015 -0.00060 112 3S 0.00726 -0.00446 -0.00090 -0.01289 0.00265 113 3PX -0.00254 -0.00088 0.00502 0.00460 -0.00042 114 3PY 0.00593 -0.00186 0.00317 0.00563 0.00172 115 3PZ -0.00148 0.00003 0.00105 0.00581 0.00013 116 4XX -0.00092 -0.00011 0.00026 0.00219 0.00008 117 4YY 0.00083 0.00006 -0.00003 -0.00108 -0.00010 118 4ZZ -0.00015 0.00007 -0.00029 -0.00024 0.00010 119 4XY -0.00021 0.00007 -0.00022 -0.00194 0.00061 120 4XZ -0.00004 0.00004 0.00048 0.00198 -0.00010 121 4YZ -0.00002 0.00008 0.00009 0.00025 -0.00042 122 16 C 1S -0.00249 -0.00146 0.00247 0.00506 -0.00016 123 2S 0.00431 0.00201 -0.00326 -0.00646 -0.00019 124 2PX 0.02088 0.00592 -0.01050 -0.06641 0.00534 125 2PY 0.00079 0.00077 -0.00034 0.01066 0.00062 126 2PZ 0.01474 0.00442 -0.01052 -0.04808 -0.00110 127 3S 0.01471 0.00700 -0.01729 -0.02350 0.00234 128 3PX 0.01932 0.00217 -0.01183 -0.04976 0.00345 129 3PY 0.00355 0.00163 0.00358 0.01821 0.00167 130 3PZ 0.00955 0.00872 -0.00538 -0.03325 0.00066 131 4XX -0.00068 -0.00028 -0.00014 -0.00132 -0.00064 132 4YY 0.00046 -0.00026 0.00027 -0.00051 0.00060 133 4ZZ -0.00081 -0.00015 0.00080 0.00260 -0.00021 134 4XY 0.00117 -0.00033 0.00008 -0.00093 0.00002 135 4XZ -0.00001 0.00030 0.00001 -0.00190 0.00029 136 4YZ 0.00086 0.00029 -0.00017 -0.00113 0.00053 137 17 C 1S -0.00833 0.00134 -0.00374 0.01272 -0.00698 138 2S 0.01838 -0.00288 0.00642 -0.02731 0.01248 139 2PX 0.02875 -0.00193 0.00451 -0.02702 0.00067 140 2PY 0.01257 -0.00484 0.00858 -0.02354 0.00632 141 2PZ 0.00752 0.00437 -0.00896 -0.01481 0.00750 142 3S 0.03651 -0.00836 0.02678 -0.03286 0.01725 143 3PX 0.01116 0.00189 0.00121 -0.01696 -0.00039 144 3PY 0.02234 -0.00381 0.01031 -0.01115 0.00820 145 3PZ 0.01893 0.00287 -0.00721 -0.01682 0.00773 146 4XX -0.00369 0.00007 -0.00053 0.00053 -0.00120 147 4YY 0.00094 -0.00025 -0.00026 0.00010 -0.00021 148 4ZZ 0.00063 -0.00044 0.00031 0.00097 0.00054 149 4XY -0.00065 -0.00021 0.00053 0.00252 -0.00016 150 4XZ -0.00012 -0.00013 0.00085 0.00241 -0.00067 151 4YZ -0.00182 -0.00009 -0.00048 0.00406 -0.00018 152 18 H 1S 0.00003 0.00019 -0.00255 -0.00592 0.00052 153 2S -0.00246 0.00261 -0.00161 -0.00469 -0.00073 154 19 H 1S -0.00018 0.00124 0.00333 0.00836 0.00246 155 2S -0.00031 0.00297 0.01127 0.02174 0.00374 156 20 H 1S 0.01301 -0.00258 0.00493 -0.02191 0.00374 157 2S -0.00105 0.00321 -0.01332 -0.01600 -0.00226 158 21 H 1S -0.00313 -0.00017 0.00208 0.01395 -0.00034 159 2S -0.01062 0.00033 0.00672 0.03206 -0.00215 160 22 O 1S 0.00371 -0.00109 0.00111 -0.00155 0.00042 161 2S -0.00679 0.00234 -0.00124 -0.00300 0.00191 162 2PX -0.01532 0.00093 -0.00048 0.01345 0.00446 163 2PY -0.00018 0.00206 0.00205 0.03549 -0.01304 164 2PZ -0.00340 -0.00211 0.00841 0.03277 -0.00617 165 3S -0.02854 0.00687 -0.01184 0.01108 -0.01174 166 3PX -0.01531 -0.00032 -0.00167 0.01576 -0.00005 167 3PY 0.00127 0.00053 0.00238 0.02546 -0.00761 168 3PZ -0.00060 -0.00217 0.00828 0.02361 -0.00192 169 4XX 0.00191 -0.00015 0.00081 -0.00072 0.00083 170 4YY 0.00058 -0.00020 0.00036 -0.00274 0.00091 171 4ZZ 0.00008 0.00015 0.00070 -0.00033 0.00005 172 4XY 0.00087 -0.00031 0.00007 -0.00088 -0.00015 173 4XZ 0.00037 -0.00003 0.00006 0.00093 -0.00011 174 4YZ -0.00045 0.00006 -0.00042 -0.00078 0.00027 175 23 O 1S -0.00037 0.00041 -0.00059 -0.00489 0.00124 176 2S 0.00066 -0.00025 0.00108 0.01225 -0.00373 177 2PX -0.00858 -0.00459 0.00520 0.03591 -0.00296 178 2PY -0.00008 -0.00242 0.00214 0.01186 -0.00708 179 2PZ -0.00808 -0.00167 0.00525 0.03074 0.00084 180 3S 0.00698 -0.00506 0.00339 0.01358 -0.00142 181 3PX -0.00780 -0.00547 0.00518 0.02874 -0.00213 182 3PY 0.00074 -0.00191 0.00125 0.00690 -0.00480 183 3PZ -0.00906 -0.00125 0.00447 0.03048 -0.00031 184 4XX 0.00026 0.00051 -0.00048 -0.00160 -0.00004 185 4YY -0.00004 0.00005 -0.00014 0.00021 -0.00025 186 4ZZ -0.00041 0.00037 0.00005 0.00074 0.00005 187 4XY -0.00029 -0.00001 0.00011 0.00152 -0.00010 188 4XZ 0.00002 0.00014 0.00009 -0.00053 0.00008 189 4YZ 0.00011 0.00004 0.00009 0.00006 0.00024 76 77 78 79 80 76 3PY 0.08740 77 3PZ -0.00054 0.08364 78 4XX 0.00340 0.00441 0.00161 79 4YY -0.00600 0.00025 -0.00038 0.00123 80 4ZZ 0.00421 -0.00604 -0.00066 -0.00029 0.00156 81 4XY 0.00089 0.00022 0.00053 -0.00020 -0.00031 82 4XZ 0.00077 -0.00403 0.00012 -0.00003 -0.00001 83 4YZ -0.00034 0.00672 0.00036 0.00016 -0.00052 84 10 C 1S 0.01339 -0.00140 0.00213 -0.00691 0.00191 85 2S -0.04076 0.00468 -0.00499 0.01194 -0.00471 86 2PX -0.01498 0.00255 -0.00014 0.00050 0.00083 87 2PY -0.14739 -0.00429 -0.00739 0.00832 -0.00779 88 2PZ 0.00991 -0.00657 -0.00084 -0.00005 -0.00006 89 3S -0.02728 0.00286 -0.00733 0.01334 -0.00345 90 3PX -0.00757 0.00269 -0.00053 0.00060 0.00042 91 3PY -0.06679 -0.00692 -0.00364 0.00464 -0.00364 92 3PZ 0.00690 -0.00628 -0.00072 -0.00028 0.00061 93 4XX 0.00364 -0.00072 0.00003 -0.00009 0.00031 94 4YY -0.00464 -0.00028 -0.00009 -0.00007 -0.00023 95 4ZZ 0.00364 0.00062 0.00031 -0.00023 0.00014 96 4XY 0.00026 -0.00008 0.00041 -0.00008 -0.00029 97 4XZ -0.00122 0.00054 0.00002 0.00008 -0.00004 98 4YZ 0.00018 0.00516 0.00030 0.00007 -0.00041 99 11 H 1S 0.04113 -0.11025 -0.00783 -0.00511 0.01314 100 2S 0.03436 -0.09887 -0.00873 -0.00337 0.01364 101 12 H 1S 0.01206 -0.00087 -0.00159 0.00270 0.00160 102 2S 0.01847 -0.00801 -0.00110 -0.00044 0.00324 103 13 H 1S 0.01691 0.01670 0.00168 0.00190 -0.00097 104 2S 0.02234 0.02287 0.00396 -0.00145 -0.00102 105 14 H 1S 0.04155 0.02496 0.01312 -0.00578 -0.00705 106 2S 0.03170 0.02283 0.01314 -0.00444 -0.00741 107 15 C 1S 0.00091 0.00032 -0.00031 0.00000 0.00011 108 2S -0.00357 -0.00058 0.00073 -0.00023 -0.00036 109 2PX -0.00551 -0.00192 0.00097 -0.00021 -0.00065 110 2PY -0.00294 0.00000 0.00138 -0.00013 -0.00087 111 2PZ 0.00067 -0.00483 -0.00043 0.00010 0.00016 112 3S -0.00542 -0.00071 0.00106 -0.00024 -0.00076 113 3PX 0.00044 0.00326 0.00011 0.00020 -0.00032 114 3PY -0.00378 0.00148 0.00129 -0.00032 -0.00110 115 3PZ 0.00114 0.00193 -0.00064 0.00019 0.00051 116 4XX 0.00031 0.00111 -0.00020 0.00009 0.00017 117 4YY -0.00016 -0.00035 0.00015 -0.00006 -0.00011 118 4ZZ 0.00011 -0.00077 -0.00003 0.00001 -0.00001 119 4XY 0.00048 0.00010 -0.00004 0.00004 0.00009 120 4XZ 0.00035 0.00125 -0.00006 0.00001 0.00008 121 4YZ 0.00011 0.00107 -0.00010 0.00003 0.00009 122 16 C 1S -0.00059 0.00228 -0.00015 0.00001 -0.00016 123 2S -0.00053 -0.00321 0.00025 -0.00008 0.00035 124 2PX -0.00025 -0.01257 0.00239 -0.00133 -0.00044 125 2PY 0.00522 -0.00324 -0.00105 0.00075 0.00031 126 2PZ -0.00525 -0.01129 0.00074 -0.00048 -0.00004 127 3S 0.00615 -0.01200 0.00063 -0.00002 -0.00020 128 3PX -0.00336 -0.01094 0.00100 -0.00067 0.00017 129 3PY 0.00512 0.00281 0.00021 0.00047 -0.00081 130 3PZ 0.00081 -0.00581 0.00096 -0.00066 -0.00019 131 4XX -0.00024 -0.00021 -0.00006 0.00003 -0.00002 132 4YY -0.00012 -0.00002 0.00007 -0.00001 -0.00003 133 4ZZ 0.00006 0.00076 -0.00007 0.00001 0.00003 134 4XY -0.00104 0.00008 0.00035 -0.00013 -0.00023 135 4XZ 0.00101 -0.00045 -0.00009 0.00005 0.00006 136 4YZ -0.00020 -0.00033 0.00034 -0.00013 -0.00018 137 17 C 1S 0.00303 -0.00322 -0.00136 0.00003 0.00050 138 2S -0.00508 0.00393 0.00219 -0.00022 -0.00107 139 2PX -0.01965 0.00521 0.00744 -0.00284 -0.00457 140 2PY -0.00941 0.00968 0.00215 -0.00071 -0.00135 141 2PZ -0.00327 -0.01192 0.00482 -0.00169 -0.00251 142 3S -0.01615 0.01052 0.00463 -0.00125 -0.00270 143 3PX -0.01069 0.00266 0.00475 -0.00209 -0.00276 144 3PY -0.00503 0.00539 0.00286 -0.00033 -0.00257 145 3PZ -0.00599 -0.00719 0.00364 -0.00131 -0.00177 146 4XX -0.00009 -0.00164 0.00008 -0.00006 -0.00011 147 4YY -0.00016 -0.00010 -0.00005 0.00005 0.00000 148 4ZZ 0.00021 0.00151 -0.00012 0.00008 0.00012 149 4XY -0.00030 0.00096 0.00002 0.00005 -0.00006 150 4XZ -0.00049 -0.00008 0.00026 -0.00009 -0.00026 151 4YZ 0.00080 -0.00020 -0.00012 0.00007 0.00005 152 18 H 1S -0.00053 -0.00587 0.00010 -0.00005 -0.00018 153 2S 0.00162 -0.00808 0.00038 -0.00008 -0.00057 154 19 H 1S 0.00016 0.00378 0.00117 -0.00054 -0.00040 155 2S 0.00074 0.00922 0.00199 -0.00065 -0.00129 156 20 H 1S -0.00556 0.01039 -0.00003 0.00008 0.00030 157 2S 0.00098 0.00217 -0.00259 0.00051 0.00254 158 21 H 1S 0.00267 0.00685 -0.00083 0.00030 0.00070 159 2S 0.00668 0.01309 -0.00196 0.00080 0.00139 160 22 O 1S -0.00367 -0.00071 0.00051 -0.00008 -0.00048 161 2S 0.00817 0.00098 -0.00101 0.00029 0.00113 162 2PX 0.01165 0.01573 -0.00386 0.00161 0.00363 163 2PY 0.00112 0.00288 -0.00036 -0.00047 -0.00057 164 2PZ 0.00408 0.03342 -0.00241 0.00108 0.00234 165 3S 0.01352 -0.00006 -0.00312 0.00022 0.00269 166 3PX 0.00814 0.01214 -0.00319 0.00123 0.00273 167 3PY 0.00040 0.00168 -0.00004 -0.00027 -0.00060 168 3PZ 0.00475 0.02472 -0.00227 0.00116 0.00196 169 4XX -0.00053 0.00058 0.00032 -0.00008 -0.00019 170 4YY -0.00032 -0.00001 0.00003 0.00004 0.00003 171 4ZZ 0.00009 -0.00031 -0.00004 0.00002 -0.00001 172 4XY -0.00069 -0.00047 0.00017 -0.00006 -0.00016 173 4XZ -0.00013 -0.00010 0.00010 -0.00002 -0.00010 174 4YZ 0.00010 -0.00133 0.00000 0.00001 -0.00003 175 23 O 1S 0.00170 -0.00039 -0.00013 0.00003 0.00011 176 2S -0.00436 0.00091 0.00034 -0.00012 -0.00034 177 2PX -0.00523 0.00687 -0.00105 0.00047 0.00047 178 2PY -0.00815 0.00424 0.00003 -0.00019 -0.00049 179 2PZ 0.00401 0.00183 -0.00118 0.00025 0.00073 180 3S -0.00753 0.00147 0.00070 -0.00016 -0.00058 181 3PX -0.00358 0.00617 -0.00108 0.00051 0.00048 182 3PY -0.00664 0.00280 0.00013 -0.00027 -0.00030 183 3PZ 0.00306 0.00229 -0.00099 0.00025 0.00052 184 4XX 0.00025 -0.00035 0.00000 -0.00003 0.00005 185 4YY -0.00046 0.00005 0.00003 -0.00003 -0.00003 186 4ZZ 0.00043 0.00006 0.00003 0.00000 -0.00004 187 4XY -0.00002 0.00013 -0.00007 0.00004 0.00004 188 4XZ 0.00030 0.00008 -0.00001 0.00001 0.00001 189 4YZ 0.00008 -0.00010 0.00005 -0.00003 -0.00001 81 82 83 84 85 81 4XY 0.00089 82 4XZ 0.00040 0.00065 83 4YZ -0.00001 -0.00032 0.00095 84 10 C 1S 0.00027 0.00003 -0.00016 2.05093 85 2S -0.00034 -0.00021 0.00014 -0.05356 0.30675 86 2PX -0.01106 -0.00041 -0.00058 -0.00216 0.00247 87 2PY -0.00012 0.00087 -0.00013 0.00197 -0.00049 88 2PZ -0.00061 0.00033 -0.01102 0.00106 -0.00015 89 3S -0.00013 0.00019 0.00030 -0.18821 0.28344 90 3PX -0.00558 -0.00055 -0.00002 0.00084 0.00408 91 3PY 0.00026 0.00122 0.00018 -0.00045 -0.00297 92 3PZ 0.00008 0.00054 -0.00516 0.00065 -0.00480 93 4XX -0.00041 0.00002 -0.00030 -0.01716 -0.00165 94 4YY 0.00008 0.00008 -0.00007 -0.01550 -0.00526 95 4ZZ 0.00029 -0.00004 0.00041 -0.01720 -0.00155 96 4XY 0.00073 0.00033 0.00011 0.00095 -0.00184 97 4XZ -0.00033 -0.00005 0.00025 -0.00087 0.00221 98 4YZ 0.00011 -0.00025 0.00079 -0.00108 0.00202 99 11 H 1S -0.00170 0.00470 -0.01047 0.00750 -0.01927 100 2S -0.00232 0.00364 -0.00946 0.00828 -0.01896 101 12 H 1S -0.00756 -0.00078 -0.00233 -0.05287 0.10266 102 2S -0.00705 -0.00066 -0.00265 -0.00681 0.02188 103 13 H 1S 0.00208 -0.00076 0.00760 -0.05232 0.10153 104 2S 0.00260 -0.00070 0.00746 -0.00563 0.02059 105 14 H 1S 0.00990 0.00626 0.00220 0.00849 -0.02092 106 2S 0.00889 0.00503 0.00252 0.01082 -0.02314 107 15 C 1S 0.00001 -0.00012 0.00000 -0.00054 0.00085 108 2S 0.00000 0.00023 -0.00009 0.00146 -0.00316 109 2PX 0.00000 0.00023 -0.00020 0.00150 -0.00258 110 2PY 0.00032 0.00014 0.00001 -0.00098 0.00131 111 2PZ -0.00004 -0.00011 -0.00009 -0.00051 0.00143 112 3S -0.00002 0.00033 -0.00014 0.00214 -0.00368 113 3PX -0.00003 -0.00014 -0.00003 -0.00085 0.00244 114 3PY 0.00037 0.00001 0.00000 -0.00014 0.00061 115 3PZ 0.00001 -0.00010 0.00010 -0.00081 0.00134 116 4XX 0.00000 -0.00003 0.00004 -0.00030 0.00069 117 4YY 0.00001 0.00003 -0.00001 0.00022 -0.00059 118 4ZZ -0.00001 -0.00002 -0.00002 -0.00012 0.00020 119 4XY -0.00002 0.00003 0.00001 -0.00013 -0.00007 120 4XZ 0.00001 -0.00001 0.00004 -0.00006 0.00001 121 4YZ 0.00000 0.00001 0.00003 -0.00009 0.00026 122 16 C 1S -0.00002 -0.00023 0.00005 -0.00252 0.00388 123 2S -0.00012 0.00039 -0.00009 0.00480 -0.00790 124 2PX 0.00015 0.00156 -0.00041 0.00742 -0.02077 125 2PY 0.00039 0.00014 0.00071 -0.00329 0.00691 126 2PZ 0.00053 0.00103 -0.00021 0.00118 -0.00214 127 3S -0.00068 0.00133 -0.00091 0.00751 -0.01862 128 3PX 0.00054 0.00122 -0.00033 0.00620 -0.00786 129 3PY 0.00060 -0.00003 0.00057 -0.00413 0.00703 130 3PZ -0.00011 0.00086 -0.00004 0.00045 -0.00999 131 4XX 0.00007 -0.00001 -0.00002 -0.00102 0.00157 132 4YY -0.00001 0.00003 0.00003 0.00005 -0.00062 133 4ZZ -0.00004 -0.00007 0.00001 -0.00016 -0.00009 134 4XY 0.00004 0.00002 -0.00005 0.00019 -0.00037 135 4XZ 0.00000 0.00002 0.00000 0.00002 -0.00007 136 4YZ -0.00001 0.00002 -0.00007 0.00076 -0.00131 137 17 C 1S -0.00038 -0.00042 -0.00008 -0.00111 0.00217 138 2S 0.00071 0.00107 0.00035 0.00181 -0.00414 139 2PX 0.00066 0.00081 -0.00036 0.00869 -0.01777 140 2PY 0.00040 0.00036 -0.00022 0.00054 -0.00136 141 2PZ 0.00003 -0.00008 -0.00084 0.00636 -0.01399 142 3S 0.00136 0.00062 0.00098 0.00591 -0.00784 143 3PX 0.00007 0.00061 -0.00028 0.00658 -0.01730 144 3PY 0.00068 0.00055 0.00030 0.00087 -0.00302 145 3PZ 0.00051 0.00031 -0.00062 0.00573 -0.00704 146 4XX -0.00012 -0.00013 -0.00010 -0.00012 0.00019 147 4YY 0.00001 0.00004 0.00003 0.00005 0.00008 148 4ZZ 0.00004 0.00001 0.00002 -0.00043 0.00076 149 4XY -0.00003 -0.00005 0.00003 -0.00017 0.00072 150 4XZ -0.00001 -0.00010 -0.00002 0.00013 -0.00013 151 4YZ -0.00007 -0.00011 -0.00001 -0.00020 0.00039 152 18 H 1S -0.00003 0.00000 -0.00018 0.00010 0.00011 153 2S -0.00004 -0.00012 -0.00030 -0.00052 0.00168 154 19 H 1S -0.00033 -0.00018 -0.00017 0.00421 -0.00921 155 2S 0.00003 -0.00048 0.00043 0.00015 -0.00447 156 20 H 1S 0.00049 0.00093 0.00025 -0.00055 0.00177 157 2S -0.00004 0.00077 -0.00041 -0.00210 0.00548 158 21 H 1S 0.00000 -0.00015 0.00026 -0.00114 0.00218 159 2S -0.00004 -0.00051 0.00047 -0.00344 0.00716 160 22 O 1S 0.00014 0.00004 -0.00009 0.00015 0.00042 161 2S -0.00024 0.00001 0.00023 -0.00021 -0.00070 162 2PX -0.00018 -0.00019 0.00050 -0.00393 0.00729 163 2PY 0.00002 -0.00045 0.00027 0.00083 0.00074 164 2PZ 0.00008 -0.00013 0.00117 -0.00361 0.00759 165 3S -0.00112 -0.00009 0.00005 -0.00063 -0.00499 166 3PX -0.00027 -0.00016 0.00031 -0.00366 0.00589 167 3PY 0.00008 -0.00037 0.00016 0.00033 0.00159 168 3PZ 0.00018 -0.00011 0.00101 -0.00368 0.00831 169 4XX 0.00006 0.00002 0.00002 0.00027 -0.00037 170 4YY 0.00001 0.00002 0.00002 0.00008 0.00010 171 4ZZ 0.00001 -0.00003 0.00001 -0.00004 0.00041 172 4XY 0.00001 0.00001 -0.00002 0.00015 -0.00024 173 4XZ 0.00001 -0.00002 -0.00002 0.00001 0.00003 174 4YZ -0.00002 0.00000 -0.00003 0.00000 -0.00006 175 23 O 1S -0.00017 0.00006 -0.00003 0.00044 -0.00157 176 2S 0.00034 -0.00013 -0.00002 -0.00137 0.00300 177 2PX 0.00025 -0.00064 0.00013 -0.00296 0.01007 178 2PY 0.00005 -0.00020 -0.00009 0.00165 0.00188 179 2PZ -0.00016 -0.00038 0.00034 0.00004 -0.00152 180 3S 0.00126 -0.00016 0.00041 -0.00054 0.01055 181 3PX 0.00023 -0.00058 0.00025 -0.00206 0.00959 182 3PY 0.00013 -0.00013 -0.00005 0.00172 0.00105 183 3PZ -0.00030 -0.00046 0.00017 -0.00059 -0.00081 184 4XX -0.00004 0.00004 -0.00003 0.00012 -0.00090 185 4YY -0.00002 0.00001 -0.00003 -0.00010 -0.00042 186 4ZZ -0.00003 -0.00002 -0.00004 -0.00034 -0.00011 187 4XY 0.00002 -0.00002 0.00001 -0.00009 0.00065 188 4XZ -0.00001 0.00001 0.00001 -0.00013 -0.00010 189 4YZ -0.00001 0.00001 -0.00001 0.00005 -0.00045 86 87 88 89 90 86 2PX 0.39946 87 2PY -0.00273 0.38112 88 2PZ 0.00826 0.00398 0.40014 89 3S -0.02739 0.00449 0.02952 0.31659 90 3PX 0.18488 -0.00135 -0.00023 -0.01342 0.08894 91 3PY -0.00883 0.17478 0.00087 0.00454 -0.00399 92 3PZ -0.00274 0.00166 0.17903 0.01441 -0.00470 93 4XX 0.01425 -0.00838 0.01102 0.00061 0.00655 94 4YY -0.00118 0.01525 0.00028 -0.00513 -0.00060 95 4ZZ -0.00941 -0.01006 -0.01441 -0.00144 -0.00412 96 4XY -0.01373 0.00047 -0.00100 -0.00145 -0.00648 97 4XZ 0.01147 -0.00052 -0.00894 0.00055 0.00512 98 4YZ -0.00121 -0.00052 -0.01458 0.00172 -0.00046 99 11 H 1S 0.00768 -0.02963 0.02137 -0.02030 0.00206 100 2S 0.02007 -0.05421 0.03577 -0.01041 0.00787 101 12 H 1S 0.24470 -0.08048 0.06948 0.08698 0.11388 102 2S 0.21797 -0.06587 0.06408 0.00977 0.09998 103 13 H 1S -0.05702 -0.09041 -0.24610 0.07881 -0.02312 104 2S -0.05731 -0.07742 -0.22660 -0.00345 -0.02450 105 14 H 1S -0.02233 -0.02680 -0.00814 -0.03329 -0.01772 106 2S -0.03249 -0.05106 -0.01880 -0.03854 -0.02212 107 15 C 1S -0.00145 -0.00079 0.00008 0.00408 -0.00122 108 2S 0.00494 0.00162 -0.00042 -0.01164 0.00217 109 2PX 0.00379 0.00213 0.00053 -0.01697 0.00153 110 2PY -0.00601 -0.00249 -0.00263 0.00749 -0.00584 111 2PZ -0.00241 -0.00040 -0.00197 0.00015 -0.00061 112 3S 0.00725 0.00446 -0.00090 -0.01288 0.00264 113 3PX -0.00254 0.00088 0.00502 0.00460 -0.00042 114 3PY -0.00593 -0.00186 -0.00317 -0.00564 -0.00172 115 3PZ -0.00148 -0.00003 0.00105 0.00580 0.00013 116 4XX -0.00092 0.00011 0.00026 0.00219 0.00009 117 4YY 0.00083 -0.00006 -0.00003 -0.00108 -0.00010 118 4ZZ -0.00015 -0.00007 -0.00029 -0.00024 0.00010 119 4XY 0.00021 0.00007 0.00022 0.00194 -0.00061 120 4XZ -0.00004 -0.00004 0.00048 0.00197 -0.00010 121 4YZ 0.00002 0.00008 -0.00009 -0.00025 0.00042 122 16 C 1S -0.00833 -0.00134 -0.00374 0.01271 -0.00698 123 2S 0.01838 0.00289 0.00643 -0.02730 0.01247 124 2PX 0.02875 0.00193 0.00451 -0.02699 0.00066 125 2PY -0.01257 -0.00483 -0.00858 0.02355 -0.00632 126 2PZ 0.00752 -0.00437 -0.00897 -0.01478 0.00748 127 3S 0.03650 0.00836 0.02679 -0.03282 0.01724 128 3PX 0.01116 -0.00189 0.00121 -0.01693 -0.00040 129 3PY -0.02235 -0.00382 -0.01032 0.01114 -0.00820 130 3PZ 0.01892 -0.00286 -0.00720 -0.01680 0.00772 131 4XX -0.00369 -0.00007 -0.00053 0.00053 -0.00120 132 4YY 0.00094 0.00025 -0.00026 0.00010 -0.00021 133 4ZZ 0.00063 0.00044 0.00031 0.00097 0.00054 134 4XY 0.00065 -0.00021 -0.00053 -0.00252 0.00016 135 4XZ -0.00012 0.00013 0.00085 0.00241 -0.00067 136 4YZ 0.00182 -0.00009 0.00048 -0.00406 0.00018 137 17 C 1S -0.00250 0.00146 0.00247 0.00507 -0.00016 138 2S 0.00432 -0.00201 -0.00326 -0.00647 -0.00019 139 2PX 0.02088 -0.00592 -0.01050 -0.06638 0.00532 140 2PY -0.00080 0.00077 0.00034 -0.01066 -0.00062 141 2PZ 0.01473 -0.00442 -0.01052 -0.04804 -0.00112 142 3S 0.01472 -0.00700 -0.01728 -0.02350 0.00234 143 3PX 0.01932 -0.00217 -0.01183 -0.04973 0.00344 144 3PY -0.00355 0.00163 -0.00358 -0.01821 -0.00168 145 3PZ 0.00954 -0.00872 -0.00538 -0.03322 0.00065 146 4XX -0.00068 0.00028 -0.00014 -0.00132 -0.00064 147 4YY 0.00046 0.00026 0.00027 -0.00051 0.00060 148 4ZZ -0.00081 0.00015 0.00080 0.00260 -0.00021 149 4XY -0.00117 -0.00033 -0.00008 0.00093 -0.00002 150 4XZ -0.00001 -0.00030 0.00001 -0.00190 0.00029 151 4YZ -0.00086 0.00029 0.00017 0.00113 -0.00053 152 18 H 1S 0.00003 -0.00019 -0.00255 -0.00591 0.00051 153 2S -0.00246 -0.00261 -0.00161 -0.00467 -0.00074 154 19 H 1S 0.01301 0.00258 0.00493 -0.02192 0.00374 155 2S -0.00105 -0.00321 -0.01332 -0.01602 -0.00225 156 20 H 1S -0.00018 -0.00125 0.00333 0.00835 0.00247 157 2S -0.00031 -0.00297 0.01127 0.02172 0.00375 158 21 H 1S -0.00312 0.00017 0.00208 0.01394 -0.00033 159 2S -0.01062 -0.00033 0.00671 0.03202 -0.00213 160 22 O 1S -0.00037 -0.00041 -0.00059 -0.00489 0.00123 161 2S 0.00066 0.00025 0.00108 0.01225 -0.00373 162 2PX -0.00858 0.00459 0.00520 0.03588 -0.00293 163 2PY 0.00008 -0.00242 -0.00214 -0.01186 0.00707 164 2PZ -0.00807 0.00167 0.00525 0.03070 0.00086 165 3S 0.00698 0.00506 0.00339 0.01359 -0.00142 166 3PX -0.00780 0.00547 0.00518 0.02871 -0.00211 167 3PY -0.00074 -0.00192 -0.00125 -0.00690 0.00480 168 3PZ -0.00905 0.00125 0.00447 0.03045 -0.00029 169 4XX 0.00026 -0.00051 -0.00048 -0.00159 -0.00004 170 4YY -0.00004 -0.00005 -0.00014 0.00021 -0.00025 171 4ZZ -0.00041 -0.00037 0.00005 0.00074 0.00005 172 4XY 0.00029 -0.00001 -0.00011 -0.00151 0.00009 173 4XZ 0.00002 -0.00014 0.00009 -0.00053 0.00008 174 4YZ -0.00011 0.00004 -0.00009 -0.00005 -0.00024 175 23 O 1S 0.00371 0.00109 0.00111 -0.00155 0.00042 176 2S -0.00679 -0.00234 -0.00124 -0.00300 0.00191 177 2PX -0.01532 -0.00092 -0.00048 0.01341 0.00448 178 2PY 0.00018 0.00206 -0.00204 -0.03549 0.01304 179 2PZ -0.00340 0.00211 0.00841 0.03271 -0.00613 180 3S -0.02854 -0.00687 -0.01185 0.01107 -0.01173 181 3PX -0.01531 0.00032 -0.00167 0.01573 -0.00003 182 3PY -0.00127 0.00054 -0.00237 -0.02545 0.00761 183 3PZ -0.00059 0.00217 0.00828 0.02357 -0.00189 184 4XX 0.00191 0.00015 0.00081 -0.00072 0.00083 185 4YY 0.00058 0.00020 0.00036 -0.00274 0.00091 186 4ZZ 0.00008 -0.00015 0.00070 -0.00033 0.00005 187 4XY -0.00087 -0.00031 -0.00007 0.00087 0.00015 188 4XZ 0.00037 0.00003 0.00006 0.00093 -0.00011 189 4YZ 0.00045 0.00006 0.00042 0.00078 -0.00027 91 92 93 94 95 91 3PY 0.08740 92 3PZ 0.00054 0.08364 93 4XX -0.00340 0.00441 0.00161 94 4YY 0.00600 0.00026 -0.00038 0.00123 95 4ZZ -0.00421 -0.00604 -0.00066 -0.00029 0.00156 96 4XY 0.00089 -0.00022 -0.00053 0.00020 0.00031 97 4XZ -0.00077 -0.00403 0.00012 -0.00003 -0.00001 98 4YZ -0.00034 -0.00671 -0.00036 -0.00016 0.00052 99 11 H 1S -0.01691 0.01669 0.00167 0.00191 -0.00098 100 2S -0.02235 0.02285 0.00396 -0.00144 -0.00103 101 12 H 1S -0.04155 0.02492 0.01313 -0.00578 -0.00706 102 2S -0.03170 0.02280 0.01314 -0.00444 -0.00742 103 13 H 1S -0.04110 -0.11026 -0.00782 -0.00511 0.01314 104 2S -0.03433 -0.09887 -0.00873 -0.00338 0.01364 105 14 H 1S -0.01206 -0.00087 -0.00159 0.00270 0.00161 106 2S -0.01847 -0.00801 -0.00111 -0.00044 0.00325 107 15 C 1S -0.00091 0.00031 -0.00031 0.00000 0.00011 108 2S 0.00357 -0.00058 0.00073 -0.00023 -0.00036 109 2PX 0.00550 -0.00191 0.00097 -0.00021 -0.00065 110 2PY -0.00294 0.00000 -0.00138 0.00013 0.00087 111 2PZ -0.00067 -0.00483 -0.00043 0.00010 0.00016 112 3S 0.00541 -0.00071 0.00106 -0.00024 -0.00076 113 3PX -0.00044 0.00325 0.00011 0.00020 -0.00032 114 3PY -0.00378 -0.00148 -0.00129 0.00032 0.00110 115 3PZ -0.00114 0.00192 -0.00064 0.00019 0.00051 116 4XX -0.00032 0.00110 -0.00020 0.00009 0.00017 117 4YY 0.00016 -0.00035 0.00015 -0.00006 -0.00011 118 4ZZ -0.00011 -0.00077 -0.00003 0.00001 -0.00001 119 4XY 0.00048 -0.00010 0.00004 -0.00004 -0.00009 120 4XZ -0.00035 0.00125 -0.00006 0.00001 0.00008 121 4YZ 0.00011 -0.00107 0.00010 -0.00003 -0.00009 122 16 C 1S -0.00303 -0.00322 -0.00136 0.00003 0.00050 123 2S 0.00508 0.00394 0.00219 -0.00022 -0.00107 124 2PX 0.01966 0.00523 0.00744 -0.00284 -0.00457 125 2PY -0.00940 -0.00968 -0.00215 0.00071 0.00135 126 2PZ 0.00328 -0.01191 0.00482 -0.00169 -0.00251 127 3S 0.01615 0.01053 0.00463 -0.00125 -0.00270 128 3PX 0.01070 0.00267 0.00475 -0.00209 -0.00276 129 3PY -0.00503 -0.00539 -0.00286 0.00033 0.00257 130 3PZ 0.00600 -0.00718 0.00364 -0.00131 -0.00178 131 4XX 0.00009 -0.00164 0.00008 -0.00006 -0.00011 132 4YY 0.00016 -0.00010 -0.00005 0.00005 0.00000 133 4ZZ -0.00022 0.00151 -0.00012 0.00008 0.00012 134 4XY -0.00030 -0.00096 -0.00002 -0.00005 0.00006 135 4XZ 0.00049 -0.00008 0.00026 -0.00009 -0.00026 136 4YZ 0.00080 0.00020 0.00012 -0.00007 -0.00005 137 17 C 1S 0.00059 0.00228 -0.00016 0.00001 -0.00016 138 2S 0.00054 -0.00320 0.00025 -0.00008 0.00035 139 2PX 0.00026 -0.01255 0.00239 -0.00133 -0.00044 140 2PY 0.00521 0.00324 0.00105 -0.00075 -0.00031 141 2PZ 0.00526 -0.01128 0.00074 -0.00048 -0.00004 142 3S -0.00614 -0.01199 0.00063 -0.00002 -0.00020 143 3PX 0.00337 -0.01093 0.00100 -0.00068 0.00017 144 3PY 0.00512 -0.00280 -0.00021 -0.00047 0.00081 145 3PZ -0.00081 -0.00580 0.00096 -0.00066 -0.00019 146 4XX 0.00024 -0.00021 -0.00006 0.00003 -0.00002 147 4YY 0.00012 -0.00002 0.00007 -0.00001 -0.00004 148 4ZZ -0.00006 0.00076 -0.00007 0.00001 0.00003 149 4XY -0.00104 -0.00008 -0.00035 0.00013 0.00023 150 4XZ -0.00101 -0.00045 -0.00009 0.00005 0.00006 151 4YZ -0.00020 0.00033 -0.00034 0.00013 0.00018 152 18 H 1S 0.00053 -0.00587 0.00010 -0.00005 -0.00018 153 2S -0.00162 -0.00808 0.00038 -0.00008 -0.00057 154 19 H 1S 0.00556 0.01039 -0.00003 0.00008 0.00030 155 2S -0.00098 0.00217 -0.00259 0.00051 0.00254 156 20 H 1S -0.00017 0.00378 0.00117 -0.00054 -0.00040 157 2S -0.00075 0.00921 0.00199 -0.00065 -0.00129 158 21 H 1S -0.00267 0.00684 -0.00083 0.00030 0.00070 159 2S -0.00669 0.01307 -0.00196 0.00080 0.00139 160 22 O 1S -0.00170 -0.00039 -0.00013 0.00003 0.00011 161 2S 0.00436 0.00091 0.00034 -0.00012 -0.00034 162 2PX 0.00522 0.00686 -0.00105 0.00047 0.00047 163 2PY -0.00814 -0.00425 -0.00003 0.00019 0.00049 164 2PZ -0.00401 0.00182 -0.00118 0.00025 0.00073 165 3S 0.00754 0.00147 0.00070 -0.00016 -0.00058 166 3PX 0.00357 0.00616 -0.00108 0.00051 0.00048 167 3PY -0.00663 -0.00280 -0.00013 0.00027 0.00030 168 3PZ -0.00307 0.00228 -0.00099 0.00025 0.00052 169 4XX -0.00025 -0.00035 0.00000 -0.00003 0.00005 170 4YY 0.00046 0.00005 0.00003 -0.00003 -0.00003 171 4ZZ -0.00043 0.00006 0.00003 0.00000 -0.00004 172 4XY -0.00002 -0.00013 0.00007 -0.00004 -0.00004 173 4XZ -0.00030 0.00008 -0.00001 0.00001 0.00001 174 4YZ 0.00008 0.00010 -0.00005 0.00003 0.00001 175 23 O 1S 0.00367 -0.00071 0.00051 -0.00008 -0.00048 176 2S -0.00816 0.00097 -0.00101 0.00029 0.00113 177 2PX -0.01166 0.01570 -0.00386 0.00161 0.00363 178 2PY 0.00111 -0.00288 0.00036 0.00047 0.00057 179 2PZ -0.00409 0.03340 -0.00241 0.00108 0.00235 180 3S -0.01352 -0.00007 -0.00312 0.00022 0.00269 181 3PX -0.00815 0.01212 -0.00319 0.00123 0.00273 182 3PY 0.00039 -0.00169 0.00004 0.00027 0.00060 183 3PZ -0.00476 0.02471 -0.00227 0.00116 0.00196 184 4XX 0.00053 0.00058 0.00032 -0.00008 -0.00019 185 4YY 0.00032 -0.00001 0.00003 0.00004 0.00003 186 4ZZ -0.00010 -0.00031 -0.00004 0.00002 -0.00001 187 4XY -0.00069 0.00047 -0.00017 0.00006 0.00016 188 4XZ 0.00013 -0.00010 0.00010 -0.00002 -0.00010 189 4YZ 0.00010 0.00133 0.00000 -0.00001 0.00003 96 97 98 99 100 96 4XY 0.00089 97 4XZ -0.00040 0.00065 98 4YZ -0.00001 0.00032 0.00095 99 11 H 1S -0.00207 -0.00076 -0.00760 0.21677 100 2S -0.00259 -0.00070 -0.00746 0.17930 0.17240 101 12 H 1S -0.00990 0.00625 -0.00220 0.01641 0.03287 102 2S -0.00889 0.00502 -0.00252 0.02853 0.04382 103 13 H 1S 0.00170 0.00471 0.01046 -0.02802 -0.03300 104 2S 0.00232 0.00364 0.00945 -0.03300 -0.03951 105 14 H 1S 0.00756 -0.00077 0.00233 -0.02461 -0.05553 106 2S 0.00705 -0.00066 0.00265 -0.05110 -0.06291 107 15 C 1S -0.00001 -0.00012 0.00000 0.00065 0.00001 108 2S 0.00000 0.00023 0.00009 -0.00191 0.00066 109 2PX 0.00000 0.00023 0.00020 -0.00270 -0.00041 110 2PY 0.00032 -0.00014 0.00001 -0.00507 -0.00586 111 2PZ 0.00004 -0.00011 0.00009 0.00138 -0.00251 112 3S 0.00002 0.00033 0.00014 -0.00318 -0.00051 113 3PX 0.00003 -0.00014 0.00003 -0.00186 -0.00212 114 3PY 0.00037 -0.00001 0.00000 -0.00537 -0.00797 115 3PZ -0.00001 -0.00010 -0.00010 0.00103 0.00149 116 4XX 0.00000 -0.00003 -0.00004 0.00052 0.00096 117 4YY -0.00001 0.00003 0.00001 -0.00043 -0.00048 118 4ZZ 0.00001 -0.00002 0.00002 0.00012 -0.00048 119 4XY -0.00002 -0.00003 0.00001 0.00038 0.00090 120 4XZ -0.00001 -0.00001 -0.00004 0.00003 0.00060 121 4YZ 0.00000 -0.00001 0.00003 0.00021 0.00118 122 16 C 1S 0.00038 -0.00042 0.00008 -0.00089 -0.00225 123 2S -0.00071 0.00107 -0.00035 0.00093 0.00354 124 2PX -0.00066 0.00080 0.00036 -0.00030 0.01052 125 2PY 0.00040 -0.00036 -0.00022 -0.00055 -0.00519 126 2PZ -0.00003 -0.00008 0.00084 0.00171 0.00986 127 3S -0.00136 0.00062 -0.00098 0.00695 0.00815 128 3PX -0.00007 0.00061 0.00028 0.00101 0.01120 129 3PY 0.00068 -0.00055 0.00030 -0.00437 -0.01101 130 3PZ -0.00051 0.00031 0.00062 0.00150 0.00609 131 4XX 0.00012 -0.00013 0.00010 0.00022 0.00037 132 4YY -0.00001 0.00004 -0.00003 -0.00037 -0.00044 133 4ZZ -0.00004 0.00001 -0.00002 -0.00001 -0.00021 134 4XY -0.00003 0.00005 0.00003 -0.00092 -0.00096 135 4XZ 0.00001 -0.00010 0.00002 0.00020 0.00034 136 4YZ -0.00007 0.00011 -0.00001 -0.00054 -0.00087 137 17 C 1S 0.00002 -0.00023 -0.00005 0.00527 0.00153 138 2S 0.00012 0.00039 0.00009 -0.00989 -0.00350 139 2PX -0.00015 0.00156 0.00041 -0.02033 -0.01467 140 2PY 0.00039 -0.00014 0.00071 -0.00878 -0.00001 141 2PZ -0.00053 0.00103 0.00021 -0.00529 -0.01674 142 3S 0.00068 0.00133 0.00091 -0.03048 -0.02128 143 3PX -0.00054 0.00122 0.00033 -0.00988 -0.00873 144 3PY 0.00060 0.00003 0.00057 -0.01592 -0.01603 145 3PZ 0.00011 0.00086 0.00004 -0.00562 -0.00795 146 4XX -0.00007 -0.00001 0.00002 0.00064 -0.00125 147 4YY 0.00001 0.00003 -0.00003 -0.00016 0.00008 148 4ZZ 0.00004 -0.00007 -0.00001 0.00013 0.00120 149 4XY 0.00004 -0.00002 -0.00005 -0.00028 -0.00041 150 4XZ 0.00000 0.00002 0.00000 -0.00112 -0.00224 151 4YZ -0.00001 -0.00001 -0.00007 0.00061 -0.00075 152 18 H 1S 0.00003 0.00000 0.00018 0.00038 -0.00304 153 2S 0.00004 -0.00012 0.00031 0.00004 -0.00684 154 19 H 1S -0.00049 0.00093 -0.00025 -0.00222 -0.00346 155 2S 0.00004 0.00077 0.00041 -0.00825 -0.01426 156 20 H 1S 0.00033 -0.00018 0.00017 -0.00266 0.01259 157 2S -0.00003 -0.00048 -0.00043 0.01600 0.03128 158 21 H 1S 0.00000 -0.00014 -0.00026 0.00165 0.00413 159 2S 0.00004 -0.00051 -0.00047 0.00327 0.00566 160 22 O 1S 0.00017 0.00006 0.00003 -0.00258 -0.00236 161 2S -0.00034 -0.00013 0.00002 0.00478 0.00442 162 2PX -0.00025 -0.00064 -0.00013 0.01275 0.02354 163 2PY 0.00005 0.00020 -0.00009 -0.00189 -0.00793 164 2PZ 0.00016 -0.00038 -0.00034 0.00314 0.02458 165 3S -0.00126 -0.00016 -0.00041 0.01924 0.01853 166 3PX -0.00023 -0.00058 -0.00025 0.01150 0.01921 167 3PY 0.00013 0.00013 -0.00005 -0.00251 -0.00761 168 3PZ 0.00030 -0.00046 -0.00017 0.00138 0.01706 169 4XX 0.00004 0.00004 0.00003 -0.00134 -0.00120 170 4YY 0.00002 0.00001 0.00003 -0.00040 0.00027 171 4ZZ 0.00003 -0.00002 0.00004 -0.00038 -0.00064 172 4XY 0.00002 0.00002 0.00001 -0.00065 -0.00086 173 4XZ 0.00001 0.00001 -0.00001 -0.00033 -0.00069 174 4YZ -0.00001 -0.00001 -0.00001 0.00017 -0.00077 175 23 O 1S -0.00014 0.00004 0.00009 0.00093 0.00142 176 2S 0.00024 0.00002 -0.00023 -0.00183 -0.00309 177 2PX 0.00018 -0.00019 -0.00050 0.00018 -0.00321 178 2PY 0.00002 0.00045 0.00027 -0.00170 -0.00049 179 2PZ -0.00008 -0.00013 -0.00117 0.00091 -0.00475 180 3S 0.00112 -0.00008 -0.00005 -0.00731 -0.00847 181 3PX 0.00027 -0.00015 -0.00031 -0.00047 -0.00269 182 3PY 0.00008 0.00037 0.00016 -0.00153 -0.00017 183 3PZ -0.00018 -0.00011 -0.00101 0.00141 -0.00447 184 4XX -0.00006 0.00002 -0.00002 0.00042 0.00082 185 4YY -0.00001 0.00002 -0.00002 0.00010 0.00013 186 4ZZ -0.00001 -0.00003 -0.00001 0.00013 -0.00029 187 4XY 0.00001 -0.00001 -0.00002 0.00007 -0.00013 188 4XZ -0.00001 -0.00002 0.00002 0.00006 0.00020 189 4YZ -0.00002 0.00000 -0.00003 -0.00006 -0.00020 101 102 103 104 105 101 12 H 1S 0.21519 102 2S 0.17214 0.15964 103 13 H 1S -0.02461 -0.05111 0.21677 104 2S -0.05553 -0.06291 0.17930 0.17241 105 14 H 1S -0.03097 -0.03287 0.01642 0.03290 0.21519 106 2S -0.03287 -0.03048 0.02855 0.04385 0.17214 107 15 C 1S -0.00085 -0.00217 0.00065 0.00001 -0.00085 108 2S 0.00272 0.00712 -0.00192 0.00066 0.00272 109 2PX 0.00323 0.00980 -0.00270 -0.00041 0.00323 110 2PY -0.00622 -0.00907 0.00507 0.00586 0.00622 111 2PZ -0.00156 -0.00119 0.00138 -0.00251 -0.00156 112 3S 0.00387 0.00946 -0.00318 -0.00051 0.00387 113 3PX -0.00004 -0.00268 -0.00186 -0.00211 -0.00003 114 3PY -0.00696 -0.01009 0.00537 0.00797 0.00696 115 3PZ -0.00186 -0.00585 0.00103 0.00149 -0.00186 116 4XX -0.00081 -0.00244 0.00052 0.00096 -0.00081 117 4YY 0.00063 0.00160 -0.00043 -0.00048 0.00063 118 4ZZ -0.00005 0.00007 0.00012 -0.00048 -0.00005 119 4XY 0.00036 0.00069 -0.00038 -0.00090 -0.00036 120 4XZ -0.00022 -0.00119 0.00003 0.00060 -0.00022 121 4YZ 0.00038 0.00057 -0.00021 -0.00118 -0.00037 122 16 C 1S -0.00569 -0.00773 0.00527 0.00154 -0.00017 123 2S 0.01142 0.01691 -0.00989 -0.00350 -0.00011 124 2PX 0.02669 0.06151 -0.02034 -0.01468 0.00824 125 2PY -0.00982 -0.01884 0.00879 0.00001 -0.00090 126 2PZ 0.01420 0.03320 -0.00529 -0.01676 0.00462 127 3S 0.02482 0.03964 -0.03049 -0.02129 0.00309 128 3PX 0.01504 0.03713 -0.00988 -0.00874 0.00533 129 3PY -0.01742 -0.02693 0.01592 0.01605 0.00560 130 3PZ 0.01523 0.03098 -0.00563 -0.00796 0.00481 131 4XX -0.00108 -0.00019 0.00064 -0.00125 -0.00021 132 4YY 0.00009 0.00024 -0.00016 0.00008 0.00033 133 4ZZ -0.00012 -0.00138 0.00013 0.00120 -0.00032 134 4XY 0.00011 0.00081 0.00028 0.00041 0.00129 135 4XZ 0.00077 0.00156 -0.00112 -0.00224 -0.00034 136 4YZ 0.00087 0.00221 -0.00061 0.00075 0.00108 137 17 C 1S -0.00017 -0.00101 -0.00089 -0.00225 -0.00569 138 2S -0.00010 0.00166 0.00093 0.00354 0.01142 139 2PX 0.00824 0.02949 -0.00030 0.01051 0.02669 140 2PY 0.00090 0.00627 0.00055 0.00519 0.00982 141 2PZ 0.00462 0.02401 0.00171 0.00986 0.01420 142 3S 0.00310 0.00912 0.00694 0.00815 0.02483 143 3PX 0.00534 0.02229 0.00101 0.01119 0.01504 144 3PY -0.00560 -0.00152 0.00437 0.01101 0.01742 145 3PZ 0.00481 0.01616 0.00150 0.00609 0.01523 146 4XX -0.00021 0.00068 0.00022 0.00037 -0.00108 147 4YY 0.00033 0.00028 -0.00038 -0.00044 0.00009 148 4ZZ -0.00032 -0.00144 -0.00001 -0.00021 -0.00012 149 4XY -0.00128 -0.00305 0.00092 0.00096 -0.00011 150 4XZ -0.00034 -0.00062 0.00021 0.00034 0.00077 151 4YZ -0.00108 -0.00220 0.00054 0.00087 -0.00087 152 18 H 1S 0.00041 0.00364 0.00038 -0.00304 0.00041 153 2S 0.00112 0.00547 0.00004 -0.00684 0.00112 154 19 H 1S 0.00330 0.00436 -0.00266 0.01259 0.00274 155 2S -0.00996 -0.01571 0.01601 0.03128 0.00830 156 20 H 1S 0.00274 0.00043 -0.00222 -0.00346 0.00330 157 2S 0.00830 0.00474 -0.00824 -0.01426 -0.00996 158 21 H 1S -0.00321 -0.01108 0.00165 0.00413 -0.00321 159 2S -0.00781 -0.02543 0.00327 0.00567 -0.00781 160 22 O 1S -0.00085 -0.00168 0.00093 0.00142 0.00283 161 2S 0.00221 0.00459 -0.00183 -0.00310 -0.00546 162 2PX -0.00346 -0.01451 0.00018 -0.00321 -0.01672 163 2PY -0.00090 -0.00447 0.00170 0.00049 0.00082 164 2PZ -0.00468 -0.02097 0.00091 -0.00475 -0.00971 165 3S 0.00627 0.01141 -0.00731 -0.00847 -0.02004 166 3PX -0.00397 -0.01389 -0.00047 -0.00269 -0.01460 167 3PY -0.00110 -0.00491 0.00154 0.00018 0.00186 168 3PZ -0.00449 -0.01876 0.00141 -0.00446 -0.00718 169 4XX -0.00013 0.00012 0.00042 0.00082 0.00151 170 4YY 0.00009 0.00034 0.00010 0.00013 0.00015 171 4ZZ 0.00004 -0.00022 0.00013 -0.00029 0.00007 172 4XY 0.00016 0.00071 -0.00007 0.00013 0.00072 173 4XZ -0.00004 -0.00016 0.00006 0.00020 0.00045 174 4YZ -0.00015 0.00001 0.00006 0.00020 -0.00006 175 23 O 1S 0.00282 0.00487 -0.00258 -0.00236 -0.00085 176 2S -0.00546 -0.01002 0.00478 0.00442 0.00221 177 2PX -0.01672 -0.04161 0.01275 0.02354 -0.00346 178 2PY -0.00082 -0.00280 0.00189 0.00793 0.00090 179 2PZ -0.00971 -0.02836 0.00315 0.02459 -0.00468 180 3S -0.02004 -0.02791 0.01925 0.01854 0.00627 181 3PX -0.01460 -0.03391 0.01151 0.01922 -0.00397 182 3PY -0.00185 -0.00266 0.00251 0.00761 0.00110 183 3PZ -0.00718 -0.02416 0.00138 0.01707 -0.00449 184 4XX 0.00151 0.00237 -0.00134 -0.00120 -0.00013 185 4YY 0.00015 0.00023 -0.00040 0.00027 0.00009 186 4ZZ 0.00007 -0.00001 -0.00038 -0.00064 0.00004 187 4XY -0.00072 -0.00189 0.00065 0.00086 -0.00016 188 4XZ 0.00045 0.00068 -0.00033 -0.00069 -0.00004 189 4YZ 0.00006 -0.00009 -0.00017 0.00077 0.00015 106 107 108 109 110 106 2S 0.15964 107 15 C 1S -0.00217 2.04988 108 2S 0.00712 -0.06565 0.34507 109 2PX 0.00980 0.01936 -0.03142 0.38986 110 2PY 0.00908 0.00000 0.00000 -0.00001 0.29480 111 2PZ -0.00119 -0.00689 0.01461 0.02496 0.00001 112 3S 0.00947 -0.14934 0.26011 -0.06915 0.00002 113 3PX -0.00267 0.01725 -0.03494 0.12986 0.00001 114 3PY 0.01009 0.00000 0.00001 0.00001 0.07134 115 3PZ -0.00585 -0.00159 0.00460 0.00307 -0.00001 116 4XX -0.00244 -0.01697 -0.00182 -0.00425 0.00000 117 4YY 0.00160 -0.01319 -0.01006 0.02121 0.00000 118 4ZZ 0.00007 -0.01826 0.00097 -0.01470 0.00000 119 4XY -0.00069 0.00000 0.00000 -0.00001 0.02765 120 4XZ -0.00119 -0.00017 -0.00018 -0.01748 0.00000 121 4YZ -0.00057 0.00000 0.00000 0.00000 -0.01016 122 16 C 1S -0.00101 -0.00314 0.00673 0.01268 -0.00315 123 2S 0.00165 0.00638 -0.01754 -0.03068 0.00786 124 2PX 0.02949 -0.01153 0.03152 0.02353 -0.03050 125 2PY -0.00627 0.00990 -0.03286 -0.02100 -0.02360 126 2PZ 0.02402 0.00088 0.00094 -0.02324 0.03728 127 3S 0.00910 0.00659 -0.00918 -0.04602 -0.01697 128 3PX 0.02228 -0.00870 0.01920 0.02154 -0.02816 129 3PY 0.00153 0.00707 -0.01699 -0.00387 -0.02954 130 3PZ 0.01616 -0.00110 0.00907 -0.00787 0.02185 131 4XX 0.00068 -0.00090 0.00266 0.00614 -0.00295 132 4YY 0.00028 0.00096 -0.00239 -0.00374 0.00283 133 4ZZ -0.00144 -0.00057 0.00111 0.00264 -0.00155 134 4XY 0.00305 0.00137 -0.00301 -0.00532 0.00802 135 4XZ -0.00062 -0.00004 -0.00068 -0.00384 -0.00057 136 4YZ 0.00220 -0.00181 0.00437 0.00547 -0.00723 137 17 C 1S -0.00774 -0.00314 0.00673 0.01268 0.00315 138 2S 0.01692 0.00638 -0.01753 -0.03068 -0.00786 139 2PX 0.06151 -0.01153 0.03152 0.02353 0.03049 140 2PY 0.01884 -0.00990 0.03286 0.02100 -0.02358 141 2PZ 0.03320 0.00088 0.00094 -0.02323 -0.03727 142 3S 0.03965 0.00659 -0.00918 -0.04601 0.01696 143 3PX 0.03713 -0.00870 0.01920 0.02154 0.02816 144 3PY 0.02692 -0.00707 0.01700 0.00388 -0.02953 145 3PZ 0.03098 -0.00110 0.00907 -0.00787 -0.02186 146 4XX -0.00019 -0.00090 0.00265 0.00613 0.00295 147 4YY 0.00024 0.00096 -0.00239 -0.00375 -0.00283 148 4ZZ -0.00138 -0.00057 0.00111 0.00264 0.00156 149 4XY -0.00081 -0.00137 0.00301 0.00532 0.00802 150 4XZ 0.00156 -0.00004 -0.00068 -0.00384 0.00057 151 4YZ -0.00221 0.00181 -0.00437 -0.00547 -0.00723 152 18 H 1S 0.00364 -0.06049 0.12724 -0.05022 0.00000 153 2S 0.00546 -0.01310 0.03867 -0.02119 0.00000 154 19 H 1S 0.00043 -0.00639 0.01741 0.02348 -0.02365 155 2S 0.00475 -0.00664 0.01861 0.03204 -0.02338 156 20 H 1S 0.00435 -0.00639 0.01741 0.02347 0.02366 157 2S -0.01571 -0.00664 0.01861 0.03203 0.02339 158 21 H 1S -0.01107 -0.05869 0.11884 -0.21447 0.00000 159 2S -0.02543 -0.00826 0.02347 -0.17705 0.00000 160 22 O 1S 0.00487 0.00368 -0.00202 -0.02027 -0.02801 161 2S -0.01002 -0.00672 0.00297 0.04949 0.06704 162 2PX -0.04161 0.03471 -0.07274 -0.09695 -0.17480 163 2PY 0.00280 0.05991 -0.13209 -0.18922 -0.22063 164 2PZ -0.02836 -0.01052 0.01800 0.03491 0.06320 165 3S -0.02791 0.01958 -0.05251 0.03485 0.03405 166 3PX -0.03391 0.01126 -0.02668 -0.05643 -0.07992 167 3PY 0.00266 0.03576 -0.07754 -0.11137 -0.13355 168 3PZ -0.02416 -0.00084 -0.00026 0.00516 0.02252 169 4XX 0.00237 -0.00075 0.00111 -0.00913 -0.00066 170 4YY 0.00023 -0.00707 0.01324 0.01503 0.01036 171 4ZZ -0.00001 0.00146 -0.00268 -0.00327 -0.00276 172 4XY 0.00189 -0.00478 0.00903 0.00118 0.00633 173 4XZ 0.00068 0.00071 -0.00063 0.00111 0.00044 174 4YZ 0.00009 0.00108 -0.00217 -0.00148 0.00047 175 23 O 1S -0.00168 0.00368 -0.00203 -0.02028 0.02802 176 2S 0.00460 -0.00673 0.00298 0.04952 -0.06707 177 2PX -0.01450 0.03472 -0.07276 -0.09697 0.17481 178 2PY 0.00448 -0.05993 0.13212 0.18926 -0.22058 179 2PZ -0.02097 -0.01053 0.01801 0.03493 -0.06322 180 3S 0.01141 0.01957 -0.05251 0.03487 -0.03408 181 3PX -0.01389 0.01126 -0.02668 -0.05643 0.07992 182 3PY 0.00491 -0.03577 0.07755 0.11138 -0.13351 183 3PZ -0.01876 -0.00084 -0.00025 0.00517 -0.02252 184 4XX 0.00012 -0.00075 0.00111 -0.00914 0.00066 185 4YY 0.00034 -0.00707 0.01324 0.01504 -0.01035 186 4ZZ -0.00022 0.00146 -0.00268 -0.00327 0.00276 187 4XY -0.00071 0.00478 -0.00903 -0.00118 0.00633 188 4XZ -0.00016 0.00071 -0.00063 0.00111 -0.00043 189 4YZ -0.00001 -0.00108 0.00217 0.00148 0.00047 111 112 113 114 115 111 2PZ 0.46077 112 3S 0.01011 0.23163 113 3PX -0.00349 -0.03446 0.05547 114 3PY -0.00001 0.00001 0.00001 0.02778 115 3PZ 0.16106 -0.00051 0.00131 -0.00001 0.06560 116 4XX -0.01503 -0.00001 0.00079 0.00000 -0.00236 117 4YY -0.00790 -0.01252 0.00632 0.00000 -0.00359 118 4ZZ 0.02219 0.00474 -0.00612 0.00000 0.00600 119 4XY 0.00000 0.00000 0.00000 0.00411 0.00000 120 4XZ -0.01534 0.00241 -0.00336 0.00000 -0.00257 121 4YZ 0.00000 0.00000 0.00000 -0.00225 0.00000 122 16 C 1S -0.00738 0.01015 0.01057 -0.00295 -0.00561 123 2S 0.01914 -0.01295 -0.01966 0.00741 0.00941 124 2PX -0.02700 0.04937 -0.00275 -0.03166 -0.01387 125 2PY 0.00819 -0.04939 -0.01597 -0.00311 0.00425 126 2PZ -0.00103 -0.00080 -0.03448 0.02777 -0.00636 127 3S 0.03496 0.00518 -0.02795 -0.00490 0.00687 128 3PX -0.02187 0.02304 -0.00702 -0.01049 -0.01224 129 3PY -0.00446 -0.02300 0.00176 0.00031 0.00257 130 3PZ -0.00484 0.01583 -0.01563 0.00461 -0.00743 131 4XX -0.00296 0.00059 0.00036 0.00021 -0.00345 132 4YY 0.00195 -0.00173 -0.00157 -0.00093 0.00071 133 4ZZ -0.00165 0.00098 0.00328 0.00016 0.00177 134 4XY 0.00251 -0.00263 -0.00344 0.00334 0.00021 135 4XZ 0.00166 0.00112 -0.00084 -0.00257 -0.00038 136 4YZ -0.00160 0.00502 0.00130 -0.00314 -0.00123 137 17 C 1S -0.00738 0.01015 0.01057 0.00296 -0.00560 138 2S 0.01914 -0.01295 -0.01966 -0.00742 0.00941 139 2PX -0.02700 0.04936 -0.00275 0.03167 -0.01387 140 2PY -0.00819 0.04938 0.01597 -0.00309 -0.00425 141 2PZ -0.00103 -0.00080 -0.03447 -0.02777 -0.00636 142 3S 0.03496 0.00519 -0.02795 0.00489 0.00687 143 3PX -0.02187 0.02304 -0.00701 0.01050 -0.01224 144 3PY 0.00446 0.02300 -0.00176 0.00032 -0.00257 145 3PZ -0.00484 0.01582 -0.01563 -0.00460 -0.00742 146 4XX -0.00295 0.00059 0.00036 -0.00021 -0.00345 147 4YY 0.00195 -0.00173 -0.00157 0.00093 0.00071 148 4ZZ -0.00165 0.00098 0.00328 -0.00015 0.00177 149 4XY -0.00251 0.00263 0.00344 0.00334 -0.00021 150 4XZ 0.00166 0.00112 -0.00084 0.00257 -0.00038 151 4YZ 0.00160 -0.00502 -0.00130 -0.00314 0.00123 152 18 H 1S 0.27564 0.10519 -0.03682 -0.00001 0.08870 153 2S 0.22746 0.03137 -0.02462 -0.00001 0.06330 154 19 H 1S -0.00879 0.02691 0.01897 -0.01603 0.00210 155 2S -0.02331 0.02466 0.02622 -0.01282 0.00069 156 20 H 1S -0.00879 0.02691 0.01897 0.01603 0.00210 157 2S -0.02331 0.02466 0.02622 0.01283 0.00069 158 21 H 1S -0.17377 0.11413 -0.06660 0.00000 -0.04688 159 2S -0.16465 0.03155 -0.03651 0.00000 -0.02969 160 22 O 1S 0.00805 0.02965 0.00241 -0.00259 -0.00277 161 2S -0.01876 -0.07504 -0.00618 0.00241 0.00520 162 2PX 0.03586 -0.04361 -0.01037 -0.07800 0.04614 163 2PY 0.06944 -0.09852 -0.06253 -0.01594 0.02569 164 2PZ -0.01030 0.00488 0.04479 0.01970 0.04523 165 3S -0.01697 -0.13434 -0.01248 -0.00767 0.01192 166 3PX 0.00573 -0.01210 -0.00014 -0.04109 0.02740 167 3PY 0.03793 -0.05908 -0.03574 -0.00585 0.01358 168 3PZ -0.02123 -0.00684 0.02734 0.00579 0.02752 169 4XX -0.00076 0.00254 -0.00327 0.00023 0.00008 170 4YY -0.00493 0.00995 0.00460 0.00088 -0.00198 171 4ZZ 0.00638 -0.00062 -0.00084 -0.00006 0.00089 172 4XY -0.00326 0.00667 -0.00074 0.00320 -0.00251 173 4XZ -0.00699 0.00040 0.00116 0.00091 -0.00266 174 4YZ -0.00679 -0.00166 -0.00139 -0.00067 -0.00418 175 23 O 1S 0.00805 0.02965 0.00241 0.00259 -0.00277 176 2S -0.01876 -0.07504 -0.00617 -0.00241 0.00520 177 2PX 0.03586 -0.04359 -0.01038 0.07798 0.04613 178 2PY -0.06945 0.09850 0.06251 -0.01591 -0.02568 179 2PZ -0.01029 0.00491 0.04478 -0.01970 0.04521 180 3S -0.01696 -0.13433 -0.01247 0.00767 0.01192 181 3PX 0.00573 -0.01209 -0.00015 0.04108 0.02740 182 3PY -0.03793 0.05908 0.03572 -0.00583 -0.01357 183 3PZ -0.02123 -0.00683 0.02733 -0.00579 0.02750 184 4XX -0.00076 0.00254 -0.00328 -0.00023 0.00008 185 4YY -0.00493 0.00995 0.00460 -0.00087 -0.00198 186 4ZZ 0.00638 -0.00062 -0.00084 0.00006 0.00089 187 4XY 0.00326 -0.00667 0.00073 0.00320 0.00251 188 4XZ -0.00700 0.00040 0.00116 -0.00091 -0.00266 189 4YZ 0.00679 0.00166 0.00139 -0.00067 0.00418 116 117 118 119 120 116 4XX 0.00243 117 4YY -0.00114 0.00355 118 4ZZ -0.00063 -0.00161 0.00259 119 4XY 0.00000 0.00000 0.00000 0.00351 120 4XZ 0.00114 -0.00048 -0.00084 0.00000 0.00234 121 4YZ 0.00000 0.00000 0.00000 -0.00055 0.00000 122 16 C 1S -0.00080 0.00216 -0.00173 0.00068 0.00080 123 2S 0.00210 -0.00472 0.00371 -0.00166 -0.00198 124 2PX -0.00733 0.00926 -0.00745 0.00086 0.00589 125 2PY -0.00190 0.00493 -0.00112 -0.00201 -0.00055 126 2PZ 0.00471 -0.00647 0.00216 -0.00226 -0.00268 127 3S -0.00285 -0.00306 0.00512 -0.00068 -0.00164 128 3PX -0.00315 0.00456 -0.00389 -0.00386 0.00126 129 3PY 0.00097 0.00140 -0.00126 -0.00347 0.00087 130 3PZ 0.00061 -0.00241 0.00064 0.00208 -0.00070 131 4XX -0.00048 0.00034 0.00021 -0.00027 -0.00104 132 4YY -0.00031 0.00018 0.00013 0.00068 0.00015 133 4ZZ 0.00078 -0.00013 -0.00067 -0.00053 0.00080 134 4XY -0.00045 0.00018 0.00033 0.00051 -0.00003 135 4XZ -0.00076 0.00039 0.00018 0.00063 0.00020 136 4YZ -0.00012 0.00003 -0.00020 -0.00023 -0.00020 137 17 C 1S -0.00080 0.00216 -0.00173 -0.00068 0.00080 138 2S 0.00210 -0.00472 0.00371 0.00166 -0.00198 139 2PX -0.00733 0.00926 -0.00745 -0.00086 0.00589 140 2PY 0.00190 -0.00494 0.00112 -0.00201 0.00055 141 2PZ 0.00471 -0.00646 0.00216 0.00226 -0.00268 142 3S -0.00284 -0.00306 0.00512 0.00068 -0.00164 143 3PX -0.00316 0.00456 -0.00389 0.00386 0.00126 144 3PY -0.00097 -0.00140 0.00126 -0.00347 -0.00087 145 3PZ 0.00061 -0.00241 0.00064 -0.00208 -0.00070 146 4XX -0.00048 0.00034 0.00021 0.00027 -0.00104 147 4YY -0.00031 0.00017 0.00013 -0.00068 0.00015 148 4ZZ 0.00078 -0.00013 -0.00067 0.00053 0.00080 149 4XY 0.00045 -0.00018 -0.00033 0.00051 0.00003 150 4XZ -0.00076 0.00039 0.00018 -0.00063 0.00020 151 4YZ 0.00012 -0.00003 0.00020 -0.00023 0.00020 152 18 H 1S -0.01008 -0.01174 0.01844 0.00000 -0.01000 153 2S -0.01134 -0.00629 0.01675 0.00000 -0.01247 154 19 H 1S 0.00020 -0.00001 -0.00167 -0.00039 0.00197 155 2S 0.00292 -0.00056 -0.00352 -0.00063 0.00320 156 20 H 1S 0.00020 -0.00001 -0.00167 0.00039 0.00197 157 2S 0.00292 -0.00056 -0.00352 0.00063 0.00321 158 21 H 1S 0.01186 -0.01321 -0.00195 0.00000 0.01734 159 2S 0.01579 -0.01025 -0.00595 0.00000 0.01986 160 22 O 1S 0.00098 -0.00619 0.00364 -0.00596 0.00063 161 2S -0.00185 0.01488 -0.00782 0.01406 -0.00191 162 2PX 0.02080 -0.02164 0.00453 -0.00418 0.00782 163 2PY -0.00950 0.00439 0.00734 -0.02792 0.00846 164 2PZ 0.01053 0.00451 -0.01646 0.01230 0.01797 165 3S -0.00485 0.02277 -0.01118 0.01301 0.00160 166 3PX 0.01458 -0.01357 0.00077 0.00046 0.00694 167 3PY -0.00614 0.00339 0.00409 -0.01783 0.00505 168 3PZ 0.00905 0.00144 -0.01067 0.00716 0.01305 169 4XX 0.00018 -0.00055 0.00024 -0.00004 0.00057 170 4YY 0.00064 -0.00033 -0.00056 0.00123 -0.00071 171 4ZZ -0.00056 -0.00034 0.00092 -0.00065 -0.00050 172 4XY -0.00093 0.00083 -0.00020 0.00007 -0.00009 173 4XZ 0.00004 0.00034 -0.00049 -0.00026 0.00035 174 4YZ 0.00001 -0.00022 0.00038 -0.00008 -0.00059 175 23 O 1S 0.00098 -0.00619 0.00364 0.00596 0.00063 176 2S -0.00185 0.01488 -0.00782 -0.01407 -0.00192 177 2PX 0.02080 -0.02165 0.00453 0.00418 0.00782 178 2PY 0.00950 -0.00440 -0.00734 -0.02792 -0.00846 179 2PZ 0.01053 0.00452 -0.01646 -0.01230 0.01798 180 3S -0.00484 0.02277 -0.01118 -0.01301 0.00160 181 3PX 0.01458 -0.01358 0.00076 -0.00046 0.00695 182 3PY 0.00614 -0.00340 -0.00409 -0.01783 -0.00505 183 3PZ 0.00905 0.00144 -0.01067 -0.00716 0.01306 184 4XX 0.00018 -0.00055 0.00024 0.00004 0.00057 185 4YY 0.00064 -0.00033 -0.00056 -0.00123 -0.00071 186 4ZZ -0.00056 -0.00034 0.00092 0.00065 -0.00050 187 4XY 0.00093 -0.00083 0.00020 0.00007 0.00009 188 4XZ 0.00004 0.00034 -0.00049 0.00026 0.00035 189 4YZ -0.00001 0.00022 -0.00038 -0.00008 0.00059 121 122 123 124 125 121 4YZ 0.00183 122 16 C 1S -0.00033 2.05261 123 2S 0.00056 -0.06335 0.33257 124 2PX -0.00624 -0.01175 0.01998 0.35372 125 2PY 0.00076 -0.00634 0.01501 -0.03630 0.42805 126 2PZ -0.00037 0.01405 -0.02170 0.01906 0.02886 127 3S 0.00114 -0.17198 0.27274 0.08756 -0.01080 128 3PX -0.00307 -0.02119 0.04291 0.18181 -0.03493 129 3PY 0.00150 -0.00657 0.00325 -0.04956 0.11866 130 3PZ -0.00113 0.00675 -0.02186 0.07209 -0.00936 131 4XX 0.00104 -0.01239 -0.01159 -0.01052 -0.00767 132 4YY -0.00032 -0.01714 -0.00125 0.00616 0.01253 133 4ZZ -0.00065 -0.01510 -0.00556 0.00140 -0.01278 134 4XY 0.00033 0.00069 -0.00120 -0.00172 -0.00375 135 4XZ -0.00006 0.00382 -0.00899 0.00965 0.01029 136 4YZ 0.00012 -0.00389 0.00798 0.01323 -0.00743 137 17 C 1S 0.00033 0.01932 -0.04074 -0.01094 -0.08149 138 2S -0.00056 -0.04074 0.07597 0.02250 0.16744 139 2PX 0.00624 -0.01093 0.02248 0.16293 -0.01405 140 2PY 0.00076 0.08149 -0.16745 0.01401 -0.32253 141 2PZ 0.00037 -0.00944 0.01922 0.10688 -0.03104 142 3S -0.00114 0.00367 0.02478 0.04730 0.13773 143 3PX 0.00307 -0.00176 0.00269 0.10793 -0.01352 144 3PY 0.00150 0.00214 -0.01919 0.01646 -0.09538 145 3PZ 0.00113 -0.00504 0.01674 0.06605 -0.03741 146 4XX -0.00104 0.00306 -0.00698 0.00153 -0.01249 147 4YY 0.00032 -0.00652 0.01196 -0.00050 0.00768 148 4ZZ 0.00065 0.00376 -0.00872 -0.00354 -0.01074 149 4XY 0.00033 0.00011 -0.00072 -0.01306 0.00508 150 4XZ 0.00006 -0.00126 0.00299 -0.00134 0.00510 151 4YZ 0.00012 -0.00094 0.00176 -0.00411 -0.00039 152 18 H 1S 0.00000 -0.00640 0.01542 -0.02381 -0.00702 153 2S 0.00000 -0.00611 0.01495 -0.04150 0.00543 154 19 H 1S -0.00185 -0.06712 0.13219 0.07497 -0.16958 155 2S -0.00225 -0.01673 0.03913 0.03835 -0.14225 156 20 H 1S 0.00185 0.01685 -0.03779 -0.01256 -0.04264 157 2S 0.00225 0.02111 -0.04292 -0.02474 -0.07154 158 21 H 1S 0.00000 -0.00127 0.00249 -0.00522 -0.00494 159 2S 0.00000 0.00096 -0.00190 -0.03555 0.00677 160 22 O 1S 0.00161 -0.00167 0.00506 -0.00606 0.00187 161 2S -0.00407 0.00707 -0.01595 0.01454 -0.01745 162 2PX 0.01287 0.00948 -0.02371 -0.05405 -0.04110 163 2PY 0.00884 -0.02372 0.05642 -0.02193 0.05732 164 2PZ 0.02083 0.00043 -0.00376 -0.05069 0.04292 165 3S -0.00064 -0.00448 -0.00281 0.04409 0.02608 166 3PX 0.00859 0.00713 -0.01771 -0.04781 -0.02587 167 3PY 0.00509 -0.01440 0.03755 -0.02402 0.04145 168 3PZ 0.01493 0.00259 -0.00728 -0.05535 0.03220 169 4XX 0.00022 0.00035 -0.00011 0.00296 -0.00359 170 4YY -0.00036 0.00145 -0.00240 0.00040 -0.00269 171 4ZZ -0.00039 0.00100 -0.00105 -0.00402 -0.00273 172 4XY -0.00046 0.00095 -0.00216 0.00302 -0.00611 173 4XZ -0.00001 0.00014 -0.00039 0.00122 -0.00119 174 4YZ -0.00096 -0.00075 0.00153 -0.00079 0.00423 175 23 O 1S -0.00161 0.00575 -0.00817 0.02659 0.00953 176 2S 0.00407 -0.01014 0.01261 -0.06254 -0.03255 177 2PX -0.01287 -0.05525 0.11972 -0.16215 -0.10592 178 2PY 0.00884 -0.02649 0.05513 -0.08194 -0.03446 179 2PZ -0.02083 0.03855 -0.07488 0.18840 0.07736 180 3S 0.00065 0.00859 -0.01457 -0.03688 0.02897 181 3PX -0.00859 -0.02441 0.05737 -0.09464 -0.05561 182 3PY 0.00509 -0.02158 0.04411 -0.05060 -0.03050 183 3PZ -0.01493 0.01945 -0.03659 0.09283 0.04359 184 4XX -0.00022 -0.00263 0.00396 0.00732 -0.00643 185 4YY 0.00036 -0.00114 0.00121 -0.00361 -0.00068 186 4ZZ 0.00039 -0.00134 0.00154 -0.00648 -0.00547 187 4XY -0.00046 -0.00424 0.00848 -0.00830 0.00376 188 4XZ 0.00001 0.00528 -0.00877 0.00426 0.00366 189 4YZ -0.00096 0.00346 -0.00613 0.01220 -0.00314 126 127 128 129 130 126 2PZ 0.37248 127 3S -0.02662 0.29974 128 3PX 0.08695 0.06706 0.12476 129 3PY -0.01996 0.00401 -0.03310 0.05431 130 3PZ 0.15201 0.00049 0.06147 -0.02263 0.08173 131 4XX 0.01098 -0.00903 -0.00247 -0.00219 0.00351 132 4YY -0.00529 -0.00021 -0.00008 0.00157 -0.00049 133 4ZZ -0.00454 -0.00500 0.00044 -0.00161 -0.00234 134 4XY 0.01206 -0.00208 0.00129 -0.00261 0.00470 135 4XZ -0.00676 -0.00357 0.00042 0.00122 0.00012 136 4YZ -0.00865 0.01236 0.00582 -0.00152 -0.00033 137 17 C 1S -0.00946 0.00368 -0.00177 -0.00213 -0.00504 138 2S 0.01924 0.02478 0.00271 0.01917 0.01675 139 2PX 0.10689 0.04727 0.10793 -0.01647 0.06606 140 2PY 0.03100 -0.13775 0.01350 -0.09537 0.03741 141 2PZ 0.12970 0.06410 0.06752 -0.01934 0.08652 142 3S 0.06414 -0.03680 0.02457 -0.00691 0.03436 143 3PX 0.06754 0.02454 0.06260 -0.01792 0.05316 144 3PY 0.01935 0.00690 0.01792 -0.01861 0.01742 145 3PZ 0.08651 0.03433 0.05314 -0.01741 0.04909 146 4XX 0.00060 -0.00353 0.00135 -0.00402 0.00175 147 4YY 0.00132 0.01095 0.00199 0.00317 -0.00132 148 4ZZ -0.00492 -0.00908 -0.00425 -0.00188 -0.00197 149 4XY -0.00442 -0.00647 -0.00819 0.00235 -0.00436 150 4XZ -0.00098 0.00359 0.00003 0.00294 -0.00229 151 4YZ -0.01358 0.00473 -0.00509 0.00303 -0.00620 152 18 H 1S 0.01456 0.03115 -0.01292 -0.01181 0.00640 153 2S 0.01428 0.02964 -0.01989 -0.00732 0.00349 154 19 H 1S -0.18396 0.13428 0.02268 -0.03640 -0.06120 155 2S -0.16121 0.04264 -0.00485 -0.02192 -0.05494 156 20 H 1S -0.00218 -0.07012 -0.00642 -0.02494 -0.00022 157 2S 0.00606 -0.06766 -0.00799 -0.02647 -0.00150 158 21 H 1S 0.00590 -0.00403 -0.00736 0.00321 0.00177 159 2S -0.02531 -0.02483 -0.03242 0.01793 -0.02144 160 22 O 1S 0.00720 -0.02204 0.00010 -0.00840 -0.00191 161 2S -0.01528 0.04463 -0.00143 0.01357 0.00723 162 2PX -0.03135 -0.03902 -0.06129 -0.00426 -0.00347 163 2PY 0.01761 0.12852 0.02259 0.07208 -0.02404 164 2PZ -0.05472 -0.01854 -0.06052 0.04180 -0.03842 165 3S -0.04173 0.08733 0.00886 0.03795 -0.00344 166 3PX -0.03639 -0.03137 -0.05161 0.00043 -0.01116 167 3PY 0.00843 0.08188 0.00998 0.05022 -0.01957 168 3PZ -0.04921 -0.02234 -0.05506 0.03130 -0.03403 169 4XX 0.00422 0.00069 0.00177 -0.00133 0.00260 170 4YY 0.00110 -0.00732 -0.00045 -0.00374 0.00171 171 4ZZ -0.00165 -0.00196 -0.00144 -0.00125 -0.00161 172 4XY 0.00029 0.00006 0.00314 -0.00169 0.00009 173 4XZ -0.00038 -0.00026 0.00114 0.00043 -0.00069 174 4YZ -0.00014 -0.00025 -0.00006 -0.00031 0.00022 175 23 O 1S -0.02436 0.03492 -0.00476 0.01020 0.00953 176 2S 0.05496 -0.08912 0.01373 -0.02120 -0.02437 177 2PX 0.18093 0.03540 -0.03146 -0.01151 0.03240 178 2PY 0.07956 0.06759 0.02146 0.04809 0.00630 179 2PZ -0.08642 -0.08964 0.07252 0.03329 -0.03094 180 3S 0.05867 -0.13467 0.02487 -0.01207 -0.02985 181 3PX 0.08460 0.00257 -0.02167 0.00068 0.00690 182 3PY 0.06486 0.05257 0.01955 0.02863 0.00932 183 3PZ -0.06407 -0.05651 0.03127 0.02424 -0.02965 184 4XX 0.00497 0.00520 0.00493 -0.00303 0.00340 185 4YY 0.00434 0.00233 0.00108 0.00265 0.00113 186 4ZZ -0.00850 0.00370 -0.00569 -0.00102 -0.00309 187 4XY 0.00941 0.00425 -0.00179 0.00214 0.00152 188 4XZ -0.00104 -0.00578 0.00025 0.00086 0.00111 189 4YZ -0.00308 -0.00522 0.00470 -0.00169 0.00029 131 132 133 134 135 131 4XX 0.00257 132 4YY -0.00066 0.00122 133 4ZZ -0.00051 -0.00036 0.00177 134 4XY 0.00076 -0.00008 -0.00055 0.00157 135 4XZ -0.00029 0.00086 -0.00049 -0.00038 0.00159 136 4YZ -0.00050 0.00004 0.00000 -0.00056 0.00008 137 17 C 1S 0.00306 -0.00652 0.00376 -0.00011 -0.00126 138 2S -0.00698 0.01196 -0.00872 0.00072 0.00299 139 2PX 0.00153 -0.00050 -0.00354 0.01306 -0.00134 140 2PY 0.01249 -0.00768 0.01074 0.00507 -0.00510 141 2PZ 0.00060 0.00132 -0.00492 0.00442 -0.00098 142 3S -0.00353 0.01095 -0.00908 0.00648 0.00359 143 3PX 0.00135 0.00199 -0.00425 0.00819 0.00003 144 3PY 0.00402 -0.00317 0.00188 0.00235 -0.00294 145 3PZ 0.00175 -0.00132 -0.00196 0.00436 -0.00229 146 4XX 0.00068 -0.00030 0.00019 -0.00013 -0.00006 147 4YY -0.00030 -0.00012 -0.00031 0.00009 -0.00025 148 4ZZ 0.00019 -0.00030 0.00079 0.00000 -0.00011 149 4XY 0.00013 -0.00009 0.00000 0.00003 -0.00031 150 4XZ -0.00006 -0.00025 -0.00011 0.00031 0.00001 151 4YZ -0.00048 0.00008 0.00019 -0.00058 0.00019 152 18 H 1S 0.00094 0.00056 -0.00333 0.00174 0.00116 153 2S 0.00365 0.00073 -0.00571 0.00256 0.00166 154 19 H 1S -0.00934 -0.00167 0.00675 -0.00634 -0.00355 155 2S -0.00724 -0.00147 0.00844 -0.00604 -0.00266 156 20 H 1S 0.00263 0.00051 0.00228 0.00243 -0.00114 157 2S 0.00349 -0.00295 0.00487 0.00041 -0.00217 158 21 H 1S -0.00398 -0.00003 0.00291 -0.00086 -0.00022 159 2S -0.00782 0.00013 0.00705 -0.00259 -0.00116 160 22 O 1S 0.00001 -0.00112 -0.00027 0.00006 -0.00024 161 2S 0.00037 0.00166 0.00067 0.00010 0.00049 162 2PX -0.00316 0.00309 0.00288 -0.00582 0.00024 163 2PY 0.00009 -0.00537 0.00049 0.00299 -0.00140 164 2PZ -0.00257 -0.00238 0.00310 0.00420 -0.00090 165 3S -0.00164 0.00285 -0.00036 0.00068 0.00291 166 3PX -0.00260 0.00146 0.00278 -0.00413 0.00006 167 3PY 0.00019 -0.00403 0.00066 0.00134 -0.00124 168 3PZ -0.00153 -0.00135 0.00229 0.00167 -0.00035 169 4XX -0.00003 0.00007 -0.00004 0.00054 -0.00008 170 4YY 0.00023 0.00005 -0.00002 -0.00036 -0.00014 171 4ZZ 0.00020 -0.00008 0.00005 -0.00011 0.00004 172 4XY 0.00042 -0.00039 0.00015 0.00033 -0.00011 173 4XZ 0.00002 -0.00029 0.00022 0.00000 -0.00009 174 4YZ -0.00011 0.00036 -0.00031 -0.00040 0.00015 175 23 O 1S -0.00322 0.00182 -0.00090 -0.00469 0.00505 176 2S 0.00839 -0.00409 0.00235 0.01079 -0.01161 177 2PX -0.00945 -0.00918 0.01399 0.00448 -0.02004 178 2PY 0.01045 -0.01653 0.00639 -0.01262 -0.01476 179 2PZ -0.02940 0.00565 0.02476 -0.01651 0.00341 180 3S 0.00467 -0.00025 0.00268 0.01468 -0.00972 181 3PX -0.00783 -0.00558 0.01125 -0.00028 -0.01186 182 3PY 0.00631 -0.01096 0.00437 -0.00711 -0.01042 183 3PZ -0.02040 0.00316 0.01746 -0.01091 0.00065 184 4XX -0.00032 -0.00004 0.00019 0.00022 -0.00006 185 4YY 0.00061 -0.00085 0.00032 -0.00094 -0.00074 186 4ZZ 0.00039 0.00003 -0.00048 0.00014 0.00023 187 4XY -0.00057 -0.00024 0.00030 0.00006 -0.00079 188 4XZ 0.00006 0.00022 -0.00002 -0.00024 0.00065 189 4YZ -0.00114 0.00030 0.00107 -0.00033 0.00029 136 137 138 139 140 136 4YZ 0.00181 137 17 C 1S 0.00093 2.05261 138 2S -0.00176 -0.06334 0.33256 139 2PX 0.00411 -0.01175 0.01998 0.35372 140 2PY -0.00039 0.00634 -0.01501 0.03629 0.42804 141 2PZ 0.01358 0.01404 -0.02170 0.01905 -0.02886 142 3S -0.00473 -0.17200 0.27276 0.08758 0.01081 143 3PX 0.00509 -0.02120 0.04291 0.18181 0.03493 144 3PY 0.00302 0.00657 -0.00325 0.04956 0.11867 145 3PZ 0.00620 0.00674 -0.02185 0.07207 0.00934 146 4XX 0.00048 -0.01239 -0.01159 -0.01052 0.00767 147 4YY -0.00008 -0.01714 -0.00125 0.00616 -0.01253 148 4ZZ -0.00019 -0.01510 -0.00556 0.00140 0.01278 149 4XY -0.00058 -0.00069 0.00120 0.00172 -0.00375 150 4XZ -0.00019 0.00382 -0.00899 0.00965 -0.01028 151 4YZ 0.00061 0.00389 -0.00798 -0.01323 -0.00743 152 18 H 1S 0.00005 -0.00640 0.01542 -0.02380 0.00702 153 2S -0.00088 -0.00611 0.01495 -0.04148 -0.00542 154 19 H 1S 0.01346 0.01686 -0.03779 -0.01256 0.04265 155 2S 0.01024 0.02111 -0.04292 -0.02474 0.07155 156 20 H 1S -0.00701 -0.06711 0.13218 0.07495 0.16957 157 2S -0.00665 -0.01673 0.03913 0.03833 0.14225 158 21 H 1S -0.00136 -0.00127 0.00249 -0.00523 0.00494 159 2S -0.00381 0.00096 -0.00191 -0.03555 -0.00677 160 22 O 1S -0.00031 0.00574 -0.00817 0.02659 -0.00953 161 2S 0.00054 -0.01014 0.01260 -0.06254 0.03254 162 2PX 0.00542 -0.05525 0.11973 -0.16217 0.10592 163 2PY -0.00364 0.02649 -0.05513 0.08195 -0.03445 164 2PZ -0.00347 0.03855 -0.07487 0.18838 -0.07735 165 3S 0.00097 0.00859 -0.01458 -0.03686 -0.02899 166 3PX 0.00252 -0.02442 0.05737 -0.09466 0.05561 167 3PY -0.00270 0.02158 -0.04411 0.05060 -0.03049 168 3PZ -0.00313 0.01945 -0.03659 0.09283 -0.04359 169 4XX 0.00008 -0.00264 0.00396 0.00732 0.00643 170 4YY 0.00034 -0.00114 0.00121 -0.00361 0.00068 171 4ZZ -0.00041 -0.00134 0.00154 -0.00648 0.00547 172 4XY -0.00019 0.00424 -0.00848 0.00830 0.00376 173 4XZ 0.00008 0.00528 -0.00877 0.00427 -0.00366 174 4YZ 0.00004 -0.00346 0.00613 -0.01220 -0.00314 175 23 O 1S 0.00413 -0.00167 0.00506 -0.00606 -0.00188 176 2S -0.00922 0.00707 -0.01595 0.01454 0.01746 177 2PX -0.01220 0.00948 -0.02372 -0.05404 0.04111 178 2PY 0.00927 0.02371 -0.05641 0.02193 0.05733 179 2PZ 0.00085 0.00043 -0.00377 -0.05070 -0.04292 180 3S -0.01448 -0.00448 -0.00281 0.04409 -0.02607 181 3PX -0.00699 0.00713 -0.01772 -0.04781 0.02587 182 3PY 0.00564 0.01440 -0.03754 0.02402 0.04146 183 3PZ -0.00082 0.00260 -0.00729 -0.05536 -0.03219 184 4XX 0.00013 0.00035 -0.00010 0.00296 0.00358 185 4YY 0.00074 0.00145 -0.00240 0.00040 0.00269 186 4ZZ 0.00017 0.00100 -0.00105 -0.00402 0.00273 187 4XY -0.00053 -0.00095 0.00216 -0.00302 -0.00611 188 4XZ 0.00001 0.00014 -0.00039 0.00122 0.00119 189 4YZ 0.00010 0.00075 -0.00153 0.00079 0.00423 141 142 143 144 145 141 2PZ 0.37248 142 3S -0.02659 0.29977 143 3PX 0.08694 0.06708 0.12477 144 3PY 0.01996 -0.00400 0.03310 0.05431 145 3PZ 0.15199 0.00051 0.06145 0.02262 0.08170 146 4XX 0.01099 -0.00903 -0.00247 0.00219 0.00350 147 4YY -0.00529 -0.00021 -0.00008 -0.00157 -0.00049 148 4ZZ -0.00455 -0.00500 0.00044 0.00161 -0.00234 149 4XY -0.01206 0.00207 -0.00129 -0.00261 -0.00469 150 4XZ -0.00676 -0.00357 0.00042 -0.00122 0.00012 151 4YZ 0.00865 -0.01236 -0.00582 -0.00152 0.00033 152 18 H 1S 0.01456 0.03114 -0.01291 0.01181 0.00640 153 2S 0.01429 0.02963 -0.01988 0.00733 0.00348 154 19 H 1S -0.00217 -0.07012 -0.00642 0.02494 -0.00021 155 2S 0.00609 -0.06766 -0.00799 0.02647 -0.00148 156 20 H 1S -0.18398 0.13428 0.02268 0.03640 -0.06120 157 2S -0.16123 0.04263 -0.00485 0.02192 -0.05495 158 21 H 1S 0.00590 -0.00403 -0.00737 -0.00322 0.00178 159 2S -0.02531 -0.02484 -0.03243 -0.01794 -0.02142 160 22 O 1S -0.02436 0.03493 -0.00476 -0.01020 0.00953 161 2S 0.05495 -0.08914 0.01374 0.02120 -0.02438 162 2PX 0.18093 0.03543 -0.03148 0.01150 0.03242 163 2PY -0.07956 -0.06761 -0.02146 0.04809 -0.00630 164 2PZ -0.08642 -0.08965 0.07253 -0.03331 -0.03092 165 3S 0.05864 -0.13470 0.02488 0.01207 -0.02986 166 3PX 0.08461 0.00259 -0.02168 -0.00068 0.00692 167 3PY -0.06486 -0.05258 -0.01955 0.02864 -0.00931 168 3PZ -0.06407 -0.05652 0.03127 -0.02425 -0.02963 169 4XX 0.00497 0.00520 0.00493 0.00303 0.00340 170 4YY 0.00434 0.00233 0.00108 -0.00265 0.00113 171 4ZZ -0.00850 0.00370 -0.00569 0.00102 -0.00309 172 4XY -0.00941 -0.00425 0.00179 0.00214 -0.00152 173 4XZ -0.00104 -0.00578 0.00025 -0.00086 0.00111 174 4YZ 0.00308 0.00522 -0.00470 -0.00169 -0.00029 175 23 O 1S 0.00720 -0.02204 0.00010 0.00839 -0.00190 176 2S -0.01528 0.04462 -0.00143 -0.01356 0.00722 177 2PX -0.03136 -0.03900 -0.06130 0.00425 -0.00345 178 2PY -0.01759 -0.12851 -0.02258 0.07209 0.02405 179 2PZ -0.05472 -0.01854 -0.06055 -0.04182 -0.03839 180 3S -0.04175 0.08731 0.00886 -0.03794 -0.00345 181 3PX -0.03640 -0.03136 -0.05162 -0.00043 -0.01114 182 3PY -0.00842 -0.08187 -0.00997 0.05022 0.01958 183 3PZ -0.04921 -0.02234 -0.05508 -0.03131 -0.03401 184 4XX 0.00422 0.00070 0.00177 0.00133 0.00260 185 4YY 0.00110 -0.00732 -0.00045 0.00374 0.00171 186 4ZZ -0.00165 -0.00196 -0.00144 0.00125 -0.00161 187 4XY -0.00029 -0.00006 -0.00314 -0.00169 -0.00009 188 4XZ -0.00038 -0.00026 0.00114 -0.00043 -0.00069 189 4YZ 0.00014 0.00025 0.00006 -0.00031 -0.00022 146 147 148 149 150 146 4XX 0.00257 147 4YY -0.00066 0.00122 148 4ZZ -0.00051 -0.00036 0.00177 149 4XY -0.00076 0.00008 0.00055 0.00157 150 4XZ -0.00029 0.00086 -0.00049 0.00038 0.00159 151 4YZ 0.00050 -0.00003 0.00000 -0.00056 -0.00008 152 18 H 1S 0.00094 0.00056 -0.00333 -0.00174 0.00116 153 2S 0.00365 0.00073 -0.00571 -0.00256 0.00166 154 19 H 1S 0.00263 0.00051 0.00228 -0.00243 -0.00114 155 2S 0.00349 -0.00296 0.00487 -0.00041 -0.00216 156 20 H 1S -0.00934 -0.00167 0.00676 0.00634 -0.00355 157 2S -0.00724 -0.00147 0.00845 0.00604 -0.00266 158 21 H 1S -0.00398 -0.00002 0.00291 0.00086 -0.00022 159 2S -0.00782 0.00013 0.00705 0.00259 -0.00116 160 22 O 1S -0.00322 0.00182 -0.00090 0.00469 0.00505 161 2S 0.00839 -0.00409 0.00235 -0.01079 -0.01161 162 2PX -0.00944 -0.00918 0.01399 -0.00448 -0.02004 163 2PY -0.01045 0.01653 -0.00639 -0.01261 0.01476 164 2PZ -0.02940 0.00565 0.02476 0.01651 0.00340 165 3S 0.00467 -0.00025 0.00268 -0.01468 -0.00972 166 3PX -0.00783 -0.00558 0.01124 0.00028 -0.01186 167 3PY -0.00631 0.01096 -0.00437 -0.00711 0.01042 168 3PZ -0.02040 0.00316 0.01746 0.01091 0.00065 169 4XX -0.00032 -0.00004 0.00019 -0.00022 -0.00006 170 4YY 0.00061 -0.00085 0.00032 0.00094 -0.00074 171 4ZZ 0.00039 0.00003 -0.00048 -0.00014 0.00023 172 4XY 0.00057 0.00024 -0.00030 0.00006 0.00079 173 4XZ 0.00006 0.00022 -0.00002 0.00024 0.00065 174 4YZ 0.00114 -0.00030 -0.00107 -0.00033 -0.00029 175 23 O 1S 0.00001 -0.00112 -0.00027 -0.00006 -0.00024 176 2S 0.00037 0.00166 0.00067 -0.00010 0.00049 177 2PX -0.00316 0.00309 0.00288 0.00582 0.00024 178 2PY -0.00009 0.00537 -0.00049 0.00299 0.00140 179 2PZ -0.00257 -0.00238 0.00310 -0.00420 -0.00090 180 3S -0.00164 0.00285 -0.00036 -0.00068 0.00291 181 3PX -0.00260 0.00146 0.00278 0.00413 0.00006 182 3PY -0.00019 0.00403 -0.00066 0.00134 0.00124 183 3PZ -0.00153 -0.00135 0.00229 -0.00166 -0.00035 184 4XX -0.00003 0.00007 -0.00004 -0.00054 -0.00008 185 4YY 0.00023 0.00005 -0.00002 0.00036 -0.00014 186 4ZZ 0.00020 -0.00008 0.00005 0.00011 0.00004 187 4XY -0.00042 0.00039 -0.00015 0.00033 0.00011 188 4XZ 0.00002 -0.00029 0.00022 0.00000 -0.00009 189 4YZ 0.00011 -0.00036 0.00031 -0.00040 -0.00015 151 152 153 154 155 151 4YZ 0.00181 152 18 H 1S -0.00005 0.22383 153 2S 0.00088 0.16993 0.15541 154 19 H 1S 0.00701 -0.00859 -0.01971 0.21512 155 2S 0.00665 -0.02132 -0.03374 0.15897 0.14253 156 20 H 1S -0.01346 -0.00859 -0.01971 -0.00991 -0.00501 157 2S -0.01024 -0.02133 -0.03375 -0.00501 -0.00013 158 21 H 1S 0.00136 -0.04283 -0.07923 0.00316 0.01187 159 2S 0.00381 -0.08777 -0.11038 0.00886 0.02653 160 22 O 1S -0.00413 0.01124 0.00726 -0.00278 -0.00197 161 2S 0.00922 -0.02518 -0.01492 0.00879 0.00719 162 2PX 0.01220 -0.00179 -0.02318 0.02791 0.05716 163 2PY 0.00927 0.01430 0.03434 -0.02038 -0.04583 164 2PZ -0.00085 -0.06392 -0.11716 -0.00865 0.00698 165 3S 0.01448 -0.05215 -0.03218 0.01001 -0.00122 166 3PX 0.00699 -0.01058 -0.03131 0.02086 0.04128 167 3PY 0.00564 0.00658 0.02009 -0.01408 -0.02973 168 3PZ 0.00082 -0.05249 -0.08466 -0.00678 0.00659 169 4XX -0.00013 0.00088 -0.00048 -0.00019 0.00011 170 4YY -0.00074 0.00015 -0.00212 0.00068 0.00223 171 4ZZ -0.00017 0.00490 0.00625 -0.00004 -0.00076 172 4XY -0.00053 0.00129 0.00065 0.00091 -0.00028 173 4XZ -0.00001 -0.00491 -0.00411 0.00086 0.00097 174 4YZ 0.00010 -0.00201 0.00131 -0.00058 -0.00074 175 23 O 1S 0.00031 0.01124 0.00726 0.01282 0.01379 176 2S -0.00054 -0.02518 -0.01492 -0.02690 -0.02820 177 2PX -0.00542 -0.00180 -0.02319 -0.01029 -0.00388 178 2PY -0.00364 -0.01429 -0.03432 0.02052 0.02785 179 2PZ 0.00347 -0.06393 -0.11718 0.05199 0.09371 180 3S -0.00097 -0.05216 -0.03219 -0.06286 -0.05494 181 3PX -0.00252 -0.01059 -0.03132 0.00200 0.01335 182 3PY -0.00270 -0.00657 -0.02007 0.01346 0.01589 183 3PZ 0.00313 -0.05250 -0.08468 0.04015 0.06767 184 4XX -0.00008 0.00088 -0.00048 0.00262 0.00065 185 4YY -0.00034 0.00015 -0.00211 0.00078 0.00208 186 4ZZ 0.00041 0.00490 0.00625 0.00410 0.00236 187 4XY -0.00019 -0.00129 -0.00065 -0.00297 -0.00282 188 4XZ -0.00008 -0.00491 -0.00411 -0.00342 -0.00108 189 4YZ 0.00004 0.00201 -0.00132 0.00327 0.00477 156 157 158 159 160 156 20 H 1S 0.21513 157 2S 0.15898 0.14255 158 21 H 1S 0.00316 0.01188 0.22402 159 2S 0.00887 0.02655 0.19018 0.21161 160 22 O 1S 0.01282 0.01378 0.00800 0.00099 2.07561 161 2S -0.02690 -0.02819 -0.02059 -0.00588 -0.17780 162 2PX -0.01028 -0.00386 0.06402 0.12382 0.00635 163 2PY -0.02051 -0.02784 0.01287 0.03427 -0.03934 164 2PZ 0.05200 0.09375 0.05218 0.13132 -0.01476 165 3S -0.06285 -0.05493 -0.03249 0.00359 -0.24637 166 3PX 0.00200 0.01336 0.05656 0.09829 0.00454 167 3PY -0.01346 -0.01588 0.00786 0.02122 -0.02575 168 3PZ 0.04016 0.06770 0.04857 0.10798 -0.01068 169 4XX 0.00262 0.00065 0.00534 0.00405 -0.01619 170 4YY 0.00078 0.00208 -0.00056 -0.00324 -0.01262 171 4ZZ 0.00410 0.00236 -0.00300 -0.00390 -0.01277 172 4XY 0.00297 0.00282 0.00115 -0.00318 -0.00166 173 4XZ -0.00342 -0.00108 0.00171 0.00188 0.00340 174 4YZ -0.00327 -0.00477 0.00049 -0.00198 0.00109 175 23 O 1S -0.00279 -0.00197 0.00800 0.00099 0.00077 176 2S 0.00879 0.00719 -0.02060 -0.00589 -0.00159 177 2PX 0.02792 0.05717 0.06403 0.12384 0.00911 178 2PY 0.02037 0.04582 -0.01287 -0.03427 0.01113 179 2PZ -0.00864 0.00701 0.05219 0.13132 -0.00308 180 3S 0.01002 -0.00120 -0.03249 0.00359 -0.01101 181 3PX 0.02086 0.04129 0.05656 0.09831 0.01177 182 3PY 0.01408 0.02973 -0.00785 -0.02122 0.00499 183 3PZ -0.00677 0.00661 0.04858 0.10798 -0.00395 184 4XX -0.00019 0.00011 0.00535 0.00405 0.00000 185 4YY 0.00068 0.00223 -0.00056 -0.00325 0.00031 186 4ZZ -0.00004 -0.00076 -0.00300 -0.00390 -0.00004 187 4XY -0.00091 0.00028 -0.00115 0.00318 0.00099 188 4XZ 0.00087 0.00097 0.00171 0.00188 -0.00039 189 4YZ 0.00058 0.00074 -0.00049 0.00198 -0.00056 161 162 163 164 165 161 2S 0.50274 162 2PX -0.01601 0.61887 163 2PY 0.07419 -0.05189 0.66750 164 2PZ 0.02199 0.12919 0.00013 0.74390 165 3S 0.59443 -0.01664 0.21220 0.11226 0.76078 166 3PX -0.01072 0.37206 -0.06153 0.14982 -0.01065 167 3PY 0.04949 -0.05989 0.42596 0.00043 0.13514 168 3PZ 0.01636 0.13505 0.00832 0.49387 0.07663 169 4XX -0.00080 0.00623 0.00494 0.00255 -0.00067 170 4YY -0.00841 0.00036 -0.04101 0.00097 -0.01783 171 4ZZ -0.00781 -0.00492 0.00627 -0.01863 -0.01081 172 4XY 0.00377 -0.02714 0.00460 -0.00501 0.00352 173 4XZ -0.00727 -0.00844 0.00122 0.00374 -0.00700 174 4YZ -0.00217 -0.00341 -0.00833 -0.02953 -0.00677 175 23 O 1S -0.00159 0.00911 -0.01112 -0.00308 -0.01101 176 2S 0.00452 -0.01814 0.02883 0.00326 0.02307 177 2PX -0.01813 0.00975 0.00657 0.01637 -0.07522 178 2PY -0.02883 -0.00655 0.13504 -0.00430 -0.06167 179 2PZ 0.00327 0.01637 0.00430 -0.01316 0.01878 180 3S 0.02306 -0.07521 0.06165 0.01881 0.06979 181 3PX -0.02563 0.02104 0.00495 0.01561 -0.06316 182 3PY -0.01322 -0.01229 0.10395 -0.00629 -0.03230 183 3PZ 0.00690 0.01001 0.00412 -0.01055 0.01397 184 4XX 0.00009 0.00255 0.00359 -0.00262 0.00031 185 4YY -0.00108 -0.00115 -0.00255 -0.00063 -0.00505 186 4ZZ 0.00051 0.00203 0.00079 -0.00134 0.00033 187 4XY -0.00234 0.00159 0.00245 0.00156 -0.00364 188 4XZ 0.00094 0.00036 -0.00260 0.00269 0.00163 189 4YZ 0.00137 0.00055 -0.00314 -0.00084 0.00165 166 167 168 169 170 166 3PX 0.23552 167 3PY -0.05356 0.27452 168 3PZ 0.12922 0.00426 0.33564 169 4XX 0.00334 0.00251 0.00185 0.00074 170 4YY 0.00225 -0.02579 -0.00021 -0.00028 0.00293 171 4ZZ -0.00471 0.00415 -0.01189 0.00002 -0.00029 172 4XY -0.01606 0.00407 -0.00536 -0.00009 -0.00013 173 4XZ -0.00439 0.00133 0.00178 -0.00011 0.00005 174 4YZ -0.00422 -0.00517 -0.01899 -0.00027 0.00043 175 23 O 1S 0.01177 -0.00498 -0.00395 0.00000 0.00031 176 2S -0.02563 0.01321 0.00689 0.00009 -0.00108 177 2PX 0.02103 0.01231 0.01002 0.00255 -0.00115 178 2PY -0.00494 0.10396 -0.00412 -0.00359 0.00255 179 2PZ 0.01561 0.00629 -0.01055 -0.00262 -0.00063 180 3S -0.06315 0.03228 0.01399 0.00030 -0.00505 181 3PX 0.02455 0.00923 0.01265 0.00108 -0.00019 182 3PY -0.00922 0.07745 -0.00650 -0.00177 0.00042 183 3PZ 0.01264 0.00650 -0.00577 -0.00182 -0.00090 184 4XX 0.00108 0.00177 -0.00182 0.00036 -0.00033 185 4YY -0.00019 -0.00042 -0.00090 -0.00033 0.00088 186 4ZZ 0.00127 0.00037 -0.00048 0.00001 -0.00023 187 4XY 0.00128 0.00200 0.00105 -0.00004 -0.00016 188 4XZ 0.00074 -0.00161 0.00200 -0.00003 0.00012 189 4YZ 0.00027 -0.00232 -0.00130 0.00004 0.00005 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00025 0.00154 173 4XZ -0.00011 0.00035 0.00055 174 4YZ 0.00061 -0.00006 -0.00011 0.00156 175 23 O 1S -0.00004 -0.00099 -0.00039 0.00056 2.07561 176 2S 0.00051 0.00234 0.00094 -0.00137 -0.17779 177 2PX 0.00203 -0.00159 0.00036 -0.00055 0.00634 178 2PY -0.00079 0.00245 0.00260 -0.00314 0.03934 179 2PZ -0.00134 -0.00156 0.00269 0.00084 -0.01476 180 3S 0.00033 0.00364 0.00163 -0.00165 -0.24634 181 3PX 0.00127 -0.00128 0.00074 -0.00027 0.00454 182 3PY -0.00037 0.00200 0.00161 -0.00232 0.02576 183 3PZ -0.00047 -0.00105 0.00200 0.00130 -0.01068 184 4XX 0.00001 0.00004 -0.00003 -0.00004 -0.01619 185 4YY -0.00023 0.00016 0.00012 -0.00005 -0.01262 186 4ZZ 0.00030 -0.00004 -0.00017 0.00001 -0.01277 187 4XY 0.00004 -0.00043 0.00001 0.00006 0.00166 188 4XZ -0.00017 -0.00001 0.00010 0.00001 0.00340 189 4YZ -0.00001 0.00006 -0.00001 -0.00017 -0.00109 176 177 178 179 180 176 2S 0.50274 177 2PX -0.01600 0.61889 178 2PY -0.07419 0.05189 0.66754 179 2PZ 0.02199 0.12919 -0.00014 0.74388 180 3S 0.59440 -0.01659 -0.21222 0.11225 0.76070 181 3PX -0.01072 0.37206 0.06154 0.14983 -0.01062 182 3PY -0.04951 0.05990 0.42597 -0.00044 -0.13517 183 3PZ 0.01636 0.13506 -0.00833 0.49384 0.07662 184 4XX -0.00079 0.00623 -0.00495 0.00255 -0.00067 185 4YY -0.00842 0.00036 0.04101 0.00096 -0.01783 186 4ZZ -0.00781 -0.00492 -0.00627 -0.01863 -0.01080 187 4XY -0.00377 0.02714 0.00460 0.00501 -0.00352 188 4XZ -0.00727 -0.00844 -0.00122 0.00374 -0.00700 189 4YZ 0.00217 0.00342 -0.00833 0.02953 0.00677 181 182 183 184 185 181 3PX 0.23552 182 3PY 0.05357 0.27452 183 3PZ 0.12923 -0.00427 0.33562 184 4XX 0.00333 -0.00251 0.00185 0.00074 185 4YY 0.00225 0.02579 -0.00021 -0.00028 0.00293 186 4ZZ -0.00471 -0.00415 -0.01189 0.00002 -0.00029 187 4XY 0.01606 0.00407 0.00536 0.00009 0.00013 188 4XZ -0.00439 -0.00133 0.00178 -0.00011 0.00005 189 4YZ 0.00422 -0.00517 0.01899 0.00027 -0.00043 186 187 188 189 186 4ZZ 0.00115 187 4XY -0.00025 0.00154 188 4XZ -0.00011 -0.00035 0.00055 189 4YZ -0.00061 -0.00006 0.00011 0.00156 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05494 2 2S -0.01338 0.32600 3 2PX 0.00000 0.00000 0.34895 4 2PY 0.00000 0.00000 0.00000 0.41140 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39185 6 3S -0.03626 0.23450 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11484 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07562 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 10 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 11 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 12 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00197 0.03104 0.00169 0.09662 0.00025 17 2S -0.00122 0.01265 0.00088 0.06397 -0.00001 18 3 C 1S 0.00000 -0.00055 -0.00010 -0.00069 -0.00217 19 2S -0.00060 0.01175 0.00158 0.00980 0.03226 20 2PX -0.00008 0.00109 0.01558 -0.00035 0.01189 21 2PY -0.00064 0.00958 0.00035 -0.00036 0.02711 22 2PZ -0.00230 0.03309 0.00938 0.02654 0.03731 23 3S 0.00057 0.00548 0.00072 0.01080 0.01332 24 3PX 0.00019 -0.00087 0.02581 -0.00098 0.00536 25 3PY -0.00040 0.00362 -0.00025 0.00130 0.01498 26 3PZ -0.00061 0.01568 0.00447 0.00875 0.00074 27 4XX 0.00001 -0.00036 0.00004 -0.00019 -0.00062 28 4YY 0.00001 -0.00045 -0.00002 -0.00027 -0.00070 29 4ZZ -0.00012 0.00170 0.00041 0.00200 -0.00077 30 4XY -0.00001 0.00010 0.00035 0.00000 0.00029 31 4XZ -0.00002 0.00017 0.00110 0.00021 0.00021 32 4YZ -0.00014 0.00145 0.00028 -0.00003 0.00176 33 4 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 34 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00016 37 2PX 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 38 2PY 0.00000 -0.00030 0.00000 -0.00052 -0.00036 39 2PZ 0.00000 -0.00005 -0.00001 -0.00005 -0.00005 40 3S -0.00001 -0.00108 -0.00004 -0.00519 0.00148 41 3PX 0.00000 -0.00010 -0.00102 0.00000 0.00004 42 3PY 0.00010 -0.00226 -0.00028 -0.00558 0.00101 43 3PZ -0.00009 0.00033 -0.00020 0.00027 0.00049 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00002 0.00001 0.00006 0.00003 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 47 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00002 0.00000 -0.00006 0.00000 54 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 55 2PY 0.00000 -0.00006 0.00000 -0.00019 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 57 3S 0.00007 -0.00081 0.00000 -0.00121 0.00000 58 3PX 0.00000 0.00000 -0.00162 0.00000 0.00000 59 3PY 0.00010 -0.00055 0.00000 0.00107 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00002 0.00000 0.00006 0.00000 69 9 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 70 2S -0.00020 0.00515 0.00949 0.00422 0.01170 71 2PX -0.00064 0.01324 0.00746 0.00781 0.02214 72 2PY -0.00019 0.00379 0.00741 -0.00061 0.00603 73 2PZ -0.00062 0.01221 0.01973 0.00705 0.00976 74 3S 0.00028 0.00640 0.00841 0.01038 0.01788 75 3PX -0.00067 0.01063 -0.00107 0.00493 0.01371 76 3PY -0.00022 0.00174 0.00521 0.00043 0.00355 77 3PZ -0.00061 0.01010 0.01286 0.00454 -0.00081 78 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 79 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 80 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 81 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 82 4XZ -0.00007 0.00120 0.00038 0.00065 0.00044 83 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 86 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 87 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 88 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 89 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 90 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 91 3PY 0.00009 -0.00230 -0.00058 -0.00465 -0.00096 92 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 99 11 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 100 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00842 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00006 0.00021 0.00010 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00008 0.00000 0.00015 0.00016 105 14 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 106 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00002 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 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 -0.00001 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 128 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 129 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00026 130 3PZ 0.00000 -0.00029 -0.00014 -0.00013 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 139 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 140 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 141 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 142 3S 0.00014 -0.00004 0.00261 0.00094 -0.00004 143 3PX 0.00009 -0.00126 0.00616 0.00128 0.00484 144 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 145 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 146 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 147 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 148 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 149 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 150 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 151 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00005 0.00004 0.00005 156 20 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 157 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00194 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 166 3PX 0.00000 -0.00022 -0.00135 -0.00002 -0.00006 167 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 168 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 169 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.29356 7 3PX 0.00000 0.13457 8 3PY 0.00000 0.00000 0.05436 9 3PZ 0.00000 0.00000 0.00000 0.08688 10 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 11 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 12 4ZZ -0.00501 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 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 17 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 18 3 C 1S -0.00073 0.00003 -0.00067 -0.00155 0.00001 19 2S 0.01369 -0.00012 0.00769 0.01811 -0.00053 20 2PX 0.00012 0.02858 -0.00075 0.00651 0.00006 21 2PY 0.00627 -0.00001 -0.00083 0.01221 -0.00020 22 2PZ 0.03439 0.00427 0.01065 0.00354 -0.00091 23 3S -0.01158 0.00067 0.00480 0.00210 -0.00040 24 3PX -0.00246 0.04680 -0.00117 0.00505 -0.00018 25 3PY 0.00205 -0.00111 0.00079 0.01102 -0.00046 26 3PZ 0.01608 0.00456 0.00413 0.00065 -0.00021 27 4XX -0.00084 -0.00011 -0.00027 -0.00018 0.00002 28 4YY -0.00065 -0.00014 -0.00054 -0.00048 -0.00001 29 4ZZ 0.00204 0.00051 0.00077 -0.00084 0.00001 30 4XY 0.00005 0.00034 0.00000 0.00009 0.00000 31 4XZ 0.00000 0.00069 0.00000 0.00003 0.00000 32 4YZ 0.00074 0.00003 0.00005 0.00010 -0.00005 33 4 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 34 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 35 5 C 1S 0.00005 0.00000 0.00007 0.00007 0.00000 36 2S -0.00115 -0.00001 -0.00138 -0.00140 0.00000 37 2PX -0.00026 -0.00115 -0.00035 -0.00034 0.00000 38 2PY -0.00152 -0.00027 0.00058 -0.00242 0.00000 39 2PZ -0.00166 -0.00016 -0.00015 -0.00021 0.00000 40 3S -0.00123 -0.00079 -0.00657 0.00329 -0.00007 41 3PX -0.00022 -0.00494 -0.00034 -0.00048 0.00000 42 3PY -0.00338 -0.00136 -0.00205 0.00197 -0.00017 43 3PZ -0.00104 -0.00076 0.00089 -0.00058 -0.00006 44 4XX 0.00003 0.00001 0.00000 -0.00001 0.00000 45 4YY 0.00012 0.00003 0.00017 -0.00003 0.00000 46 4ZZ 0.00003 -0.00003 0.00007 0.00011 0.00000 47 4XY 0.00000 0.00022 -0.00001 0.00006 0.00000 48 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 49 4YZ 0.00022 0.00003 0.00021 0.00003 0.00000 50 6 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 51 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 52 7 C 1S 0.00007 0.00000 0.00010 0.00000 0.00000 53 2S -0.00081 0.00000 -0.00055 0.00000 0.00000 54 2PX 0.00000 -0.00162 0.00000 0.00000 0.00000 55 2PY -0.00121 0.00000 0.00107 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 57 3S -0.00459 0.00000 -0.00156 0.00000 0.00000 58 3PX 0.00000 -0.00866 0.00000 0.00000 0.00000 59 3PY -0.00156 0.00000 0.00452 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 -0.00320 0.00000 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 63 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 64 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 67 8 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 68 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 69 9 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 70 2S 0.00399 0.00415 0.00297 0.00604 0.00042 71 2PX 0.01012 -0.00083 0.00089 0.01048 -0.00061 72 2PY 0.00280 0.00414 -0.00148 0.00316 0.00035 73 2PZ 0.01394 0.00690 0.00184 -0.00057 0.00093 74 3S -0.00481 -0.00512 0.00621 0.01216 0.00131 75 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 76 3PY 0.00027 0.00441 -0.00069 0.00153 0.00037 77 3PZ 0.00942 0.00661 0.00083 -0.00343 0.00097 78 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 79 4YY -0.00034 0.00012 -0.00035 -0.00033 -0.00003 80 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 81 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 82 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 83 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 84 10 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 85 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 86 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 87 2PY -0.00115 -0.00077 -0.00109 -0.00094 -0.00001 88 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 89 3S -0.00131 0.00307 -0.00620 -0.00390 -0.00008 90 3PX 0.00110 0.00056 0.00211 -0.00137 0.00000 91 3PY -0.00452 -0.00001 -0.00397 -0.00237 -0.00013 92 3PZ -0.00082 -0.00002 0.00054 0.00059 -0.00002 93 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 94 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 95 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 96 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 97 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 98 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 99 11 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 100 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 101 12 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 102 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 103 13 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 104 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 105 14 H 1S -0.00075 -0.00497 0.00025 -0.00047 0.00013 106 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00000 0.00000 109 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00004 0.00019 0.00001 0.00001 0.00000 113 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 114 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 116 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 123 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 124 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 125 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 126 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 127 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 128 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 129 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 130 3PZ -0.00048 -0.00121 0.00043 -0.00008 0.00003 131 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 132 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 133 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 134 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 135 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 136 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 137 17 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 138 2S -0.00009 0.00035 0.00032 0.00091 0.00002 139 2PX -0.00022 0.00670 0.00053 0.00443 0.00007 140 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 141 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 142 3S 0.00281 0.00466 0.00185 0.00257 0.00019 143 3PX -0.00116 0.00921 0.00120 0.00994 0.00050 144 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 145 3PZ 0.00367 0.01035 0.00121 -0.00078 0.00022 146 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 147 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 148 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 149 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 150 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 151 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 154 19 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 155 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 156 20 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 157 2S -0.00506 -0.00782 -0.00004 -0.00548 -0.00003 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 160 22 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 161 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 162 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 163 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 164 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 165 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 166 3PX -0.00356 -0.00697 -0.00044 -0.00072 0.00005 167 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 168 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 169 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 170 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 171 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 177 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 178 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 181 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 182 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 183 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00185 12 4ZZ -0.00028 0.00134 13 4XY 0.00000 0.00000 0.00038 14 4XZ 0.00000 0.00000 0.00000 0.00090 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 16 2 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 17 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 18 3 C 1S 0.00002 -0.00014 -0.00001 -0.00002 -0.00013 19 2S -0.00045 0.00189 0.00009 0.00017 0.00141 20 2PX -0.00001 0.00050 0.00029 0.00134 0.00027 21 2PY -0.00025 0.00199 0.00000 0.00012 -0.00004 22 2PZ -0.00035 -0.00092 0.00026 0.00019 0.00193 23 3S -0.00145 0.00253 0.00003 0.00004 0.00037 24 3PX -0.00002 0.00048 0.00021 0.00103 0.00002 25 3PY -0.00041 0.00106 -0.00001 -0.00002 -0.00001 26 3PZ -0.00028 -0.00076 0.00004 0.00003 0.00005 27 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 28 4YY 0.00004 -0.00012 0.00000 -0.00002 0.00000 29 4ZZ -0.00017 0.00004 0.00000 0.00004 -0.00008 30 4XY 0.00000 -0.00002 0.00000 -0.00001 0.00000 31 4XZ -0.00004 0.00005 0.00002 -0.00003 -0.00001 32 4YZ 0.00001 -0.00009 0.00000 -0.00003 0.00002 33 4 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 34 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00003 -0.00001 0.00000 0.00000 0.00001 37 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 38 2PY 0.00014 -0.00002 0.00000 0.00000 0.00009 39 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 40 3S 0.00044 -0.00011 0.00000 -0.00002 0.00013 41 3PX -0.00002 0.00003 0.00005 0.00010 0.00000 42 3PY 0.00071 -0.00016 0.00000 -0.00001 0.00016 43 3PZ 0.00000 0.00000 0.00001 0.00000 0.00002 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00002 0.00001 0.00000 0.00000 0.00000 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00002 0.00001 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 59 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 70 2S -0.00028 0.00022 0.00037 0.00108 0.00043 71 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 72 2PY -0.00006 0.00030 0.00004 0.00059 0.00003 73 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 74 3S -0.00156 0.00064 0.00018 0.00073 0.00027 75 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 76 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 77 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 78 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 79 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 80 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 83 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 90 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 91 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 92 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 100 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 106 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 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 0.00002 0.00000 0.00000 0.00001 0.00001 128 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 129 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 130 3PZ -0.00001 0.00001 0.00001 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00003 0.00000 139 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 140 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 141 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 142 3S -0.00014 0.00001 0.00002 0.00013 0.00000 143 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 144 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 145 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 157 2S -0.00001 0.00011 0.00000 0.00006 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21689 17 2S 0.11507 0.16312 18 3 C 1S 0.00000 0.00019 2.05282 19 2S -0.00019 -0.00279 -0.01370 0.32755 20 2PX 0.00000 0.00008 0.00000 0.00000 0.35515 21 2PY -0.00048 -0.00661 0.00000 0.00000 0.00000 22 2PZ -0.00026 -0.00295 0.00000 0.00000 0.00000 23 3S -0.00397 -0.01341 -0.02917 0.19680 0.00000 24 3PX 0.00003 0.00028 0.00000 0.00000 0.12496 25 3PY -0.00003 -0.00224 0.00000 0.00000 0.00000 26 3PZ -0.00158 -0.00516 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00098 -0.00926 0.00000 28 4YY 0.00009 0.00098 -0.00134 -0.00220 0.00000 29 4ZZ -0.00003 -0.00058 -0.00141 -0.00118 0.00000 30 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 31 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 32 4YZ 0.00006 0.00016 0.00000 0.00000 0.00000 33 4 H 1S -0.00002 -0.00108 -0.00201 0.03151 0.01630 34 2S -0.00105 -0.00576 -0.00121 0.01248 0.01124 35 5 C 1S 0.00000 0.00000 0.00000 -0.00046 0.00000 36 2S 0.00000 0.00013 -0.00046 0.00935 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.01518 38 2PY 0.00000 0.00052 -0.00253 0.03966 0.00000 39 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 40 3S 0.00014 0.00203 -0.00031 0.01099 0.00000 41 3PX 0.00000 -0.00002 0.00000 0.00000 0.02443 42 3PY 0.00034 0.00381 -0.00167 0.02306 0.00000 43 3PZ -0.00001 0.00011 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00000 -0.00038 0.00000 45 4YY 0.00000 -0.00001 -0.00026 0.00361 0.00000 46 4ZZ 0.00000 0.00000 0.00000 -0.00051 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00204 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 -0.00017 -0.00001 51 2S 0.00000 -0.00014 0.00019 -0.00255 -0.00037 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00002 0.00000 -0.00009 -0.00002 54 2PX 0.00000 0.00000 0.00000 0.00000 -0.00004 55 2PY 0.00000 0.00006 0.00000 -0.00024 -0.00002 56 2PZ 0.00000 0.00000 0.00000 -0.00016 -0.00002 57 3S 0.00000 0.00022 0.00005 -0.00115 -0.00026 58 3PX 0.00000 0.00003 0.00000 -0.00001 -0.00115 59 3PY -0.00002 -0.00012 0.00007 -0.00138 -0.00035 60 3PZ 0.00000 0.00001 0.00007 -0.00140 -0.00034 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00003 0.00000 63 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00013 0.00000 69 9 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 70 2S -0.00012 -0.00246 0.00000 -0.00004 -0.00006 71 2PX -0.00015 -0.00265 0.00000 -0.00006 0.00004 72 2PY -0.00028 -0.00439 0.00000 0.00000 0.00000 73 2PZ -0.00011 -0.00188 0.00000 -0.00018 -0.00015 74 3S -0.00433 -0.01673 0.00004 -0.00071 -0.00205 75 3PX -0.00193 -0.00635 0.00004 -0.00086 0.00011 76 3PY -0.00115 -0.00515 0.00000 0.00003 0.00004 77 3PZ -0.00145 -0.00463 0.00012 -0.00201 -0.00037 78 4XX 0.00000 -0.00017 0.00000 0.00000 -0.00001 79 4YY 0.00004 0.00064 0.00000 0.00000 0.00000 80 4ZZ -0.00001 -0.00018 0.00000 0.00002 0.00006 81 4XY 0.00002 0.00005 0.00000 0.00000 0.00000 82 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 83 4YZ 0.00002 0.00005 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00006 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00028 0.00000 0.00000 0.00001 88 2PZ 0.00000 0.00002 0.00000 -0.00001 -0.00001 89 3S 0.00008 0.00133 0.00002 -0.00042 -0.00012 90 3PX 0.00000 0.00008 0.00001 -0.00016 -0.00001 91 3PY 0.00023 0.00299 0.00001 -0.00023 0.00041 92 3PZ 0.00000 0.00013 0.00001 -0.00023 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00001 -0.00029 0.00000 0.00000 0.00000 100 2S -0.00039 -0.00053 0.00000 0.00014 0.00018 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00010 0.00000 0.00001 0.00010 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 -0.00010 0.00000 0.00000 -0.00001 106 2S -0.00016 -0.00027 0.00000 -0.00004 -0.00059 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00000 0.00000 -0.00002 113 3PX 0.00000 -0.00002 0.00000 0.00000 0.00023 114 3PY 0.00000 -0.00003 0.00000 0.00000 0.00003 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 127 3S 0.00001 0.00040 0.00000 -0.00015 -0.00017 128 3PX 0.00000 0.00007 0.00000 0.00000 -0.00053 129 3PY 0.00003 0.00037 0.00000 -0.00010 0.00037 130 3PZ 0.00000 0.00002 0.00000 -0.00019 -0.00080 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 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00014 0.00000 0.00000 -0.00001 139 2PX -0.00001 -0.00057 0.00000 -0.00001 -0.00002 140 2PY -0.00001 -0.00047 0.00000 0.00000 0.00000 141 2PZ 0.00000 -0.00021 0.00000 -0.00002 0.00000 142 3S -0.00045 -0.00291 0.00001 0.00008 -0.00034 143 3PX -0.00066 -0.00300 0.00002 -0.00065 -0.00035 144 3PY 0.00017 0.00034 0.00000 0.00000 0.00000 145 3PZ -0.00012 -0.00089 0.00004 -0.00032 -0.00045 146 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00005 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 151 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00004 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00004 0.00000 0.00000 0.00002 156 20 H 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 157 2S -0.00007 0.00021 0.00000 0.00003 -0.00008 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00004 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00001 0.00036 0.00000 -0.00002 -0.00015 166 3PX -0.00001 0.00001 0.00000 -0.00007 -0.00015 167 3PY 0.00000 0.00025 0.00000 0.00000 -0.00004 168 3PZ 0.00000 0.00003 0.00000 -0.00004 -0.00005 169 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 -0.00001 0.00000 0.00000 0.00003 182 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2PY 0.41443 22 2PZ 0.00000 0.40212 23 3S 0.00000 0.00000 0.23666 24 3PX 0.00000 0.00000 0.00000 0.14682 25 3PY 0.07777 0.00000 0.00000 0.00000 0.05807 26 3PZ 0.00000 0.06992 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00540 0.00000 0.00000 28 4YY 0.00000 0.00000 -0.00177 0.00000 0.00000 29 4ZZ 0.00000 0.00000 0.00011 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.02419 0.05812 0.04222 0.00788 0.00986 34 2S 0.01527 0.03819 0.03625 0.00865 0.00742 35 5 C 1S -0.00253 0.00000 -0.00031 0.00000 -0.00167 36 2S 0.03966 0.00000 0.01099 0.00000 0.02306 37 2PX 0.00000 0.00000 0.00000 0.02443 0.00000 38 2PY 0.09673 0.00000 0.03106 0.00000 0.01798 39 2PZ 0.00000 0.00346 0.00000 0.00000 0.00000 40 3S 0.03106 0.00000 -0.00466 0.00000 0.01031 41 3PX 0.00000 0.00000 0.00000 0.04128 0.00000 42 3PY 0.01798 0.00000 0.01031 0.00000 0.00190 43 3PZ 0.00000 0.01020 0.00000 0.00000 0.00000 44 4XX -0.00084 0.00000 -0.00083 0.00000 -0.00069 45 4YY 0.00229 0.00000 0.00381 0.00000 0.00115 46 4ZZ -0.00133 0.00000 -0.00199 0.00000 -0.00204 47 4XY 0.00000 0.00000 0.00000 0.00130 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00201 0.00000 0.00000 0.00000 50 6 H 1S -0.00057 -0.00013 -0.00414 0.00006 -0.00333 51 2S -0.00816 -0.00201 -0.01644 -0.00017 -0.01333 52 7 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00010 53 2S -0.00030 -0.00005 -0.00108 -0.00010 -0.00226 54 2PX 0.00000 -0.00001 -0.00004 -0.00102 -0.00028 55 2PY -0.00052 -0.00005 -0.00519 0.00000 -0.00558 56 2PZ -0.00036 -0.00005 0.00148 0.00004 0.00101 57 3S -0.00152 -0.00166 -0.00123 -0.00022 -0.00338 58 3PX -0.00027 -0.00016 -0.00079 -0.00494 -0.00136 59 3PY 0.00058 -0.00015 -0.00657 -0.00034 -0.00205 60 3PZ -0.00242 -0.00021 0.00329 -0.00048 0.00197 61 4XX 0.00000 0.00000 -0.00007 0.00000 -0.00017 62 4YY 0.00014 0.00001 0.00044 -0.00002 0.00071 63 4ZZ -0.00002 0.00000 -0.00011 0.00003 -0.00016 64 4XY 0.00000 0.00000 0.00000 0.00005 0.00000 65 4XZ 0.00000 0.00000 -0.00002 0.00010 -0.00001 66 4YZ 0.00009 0.00000 0.00013 0.00000 0.00016 67 8 H 1S 0.00000 0.00000 0.00014 0.00000 0.00034 68 2S 0.00052 0.00003 0.00203 -0.00002 0.00381 69 9 C 1S 0.00000 0.00000 0.00002 0.00006 0.00000 70 2S 0.00000 -0.00014 -0.00047 -0.00094 -0.00004 71 2PX 0.00000 -0.00026 0.00037 0.00033 -0.00004 72 2PY 0.00000 0.00000 -0.00002 0.00002 0.00017 73 2PZ 0.00000 -0.00039 -0.00145 -0.00148 -0.00017 74 3S 0.00001 -0.00159 0.00196 -0.00722 -0.00019 75 3PX 0.00003 -0.00298 0.00125 -0.00006 -0.00003 76 3PY 0.00013 0.00007 0.00007 0.00010 0.00106 77 3PZ -0.00001 -0.00290 -0.00137 -0.00113 -0.00025 78 4XX 0.00000 0.00001 -0.00003 -0.00023 -0.00001 79 4YY 0.00000 0.00000 -0.00007 0.00001 0.00000 80 4ZZ 0.00000 0.00004 0.00018 0.00049 0.00002 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 82 4XZ 0.00000 0.00003 0.00002 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 84 10 C 1S 0.00000 0.00000 0.00002 0.00001 0.00001 85 2S 0.00000 0.00000 -0.00038 -0.00025 -0.00015 86 2PX -0.00001 0.00000 -0.00067 -0.00013 -0.00021 87 2PY 0.00001 -0.00002 -0.00021 0.00023 0.00009 88 2PZ -0.00002 0.00000 -0.00082 -0.00037 -0.00079 89 3S -0.00033 -0.00038 -0.00472 -0.00083 -0.00209 90 3PX -0.00039 0.00004 -0.00270 0.00002 -0.00093 91 3PY 0.00008 -0.00088 -0.00122 0.00171 -0.00003 92 3PZ -0.00044 -0.00001 -0.00311 -0.00033 -0.00223 93 4XX 0.00000 0.00000 -0.00001 0.00002 -0.00005 94 4YY 0.00000 0.00000 0.00001 -0.00003 0.00003 95 4ZZ 0.00000 0.00000 0.00003 -0.00001 0.00002 96 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 97 4XZ 0.00000 0.00000 -0.00003 0.00000 -0.00002 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 99 11 H 1S 0.00000 0.00000 0.00005 0.00007 0.00004 100 2S 0.00002 0.00021 0.00086 0.00129 0.00040 101 12 H 1S 0.00000 0.00000 0.00004 0.00007 -0.00002 102 2S -0.00001 -0.00002 0.00062 0.00138 -0.00036 103 13 H 1S 0.00000 0.00000 0.00001 0.00000 0.00002 104 2S 0.00000 -0.00001 0.00032 0.00000 0.00031 105 14 H 1S 0.00000 0.00000 -0.00013 -0.00083 -0.00001 106 2S 0.00000 0.00019 -0.00096 -0.00342 -0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00007 0.00000 109 2PX 0.00000 0.00000 0.00000 -0.00005 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 112 3S 0.00000 0.00000 0.00002 -0.00040 -0.00002 113 3PX 0.00000 0.00003 0.00002 0.00174 0.00003 114 3PY 0.00000 0.00000 0.00003 0.00024 -0.00004 115 3PZ 0.00000 0.00000 0.00003 0.00002 0.00002 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 123 2S 0.00000 0.00000 0.00000 -0.00029 -0.00003 124 2PX 0.00000 -0.00001 -0.00010 -0.00048 -0.00026 125 2PY 0.00000 0.00000 -0.00008 0.00014 0.00002 126 2PZ 0.00000 -0.00001 -0.00011 -0.00123 -0.00039 127 3S -0.00004 -0.00040 -0.00079 -0.00156 -0.00041 128 3PX -0.00022 -0.00056 -0.00069 -0.00149 -0.00149 129 3PY 0.00003 0.00002 -0.00029 0.00180 0.00008 130 3PZ -0.00008 -0.00077 -0.00045 -0.00467 -0.00119 131 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00001 0.00006 0.00001 134 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 135 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 136 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 138 2S 0.00000 -0.00002 -0.00003 -0.00059 0.00000 139 2PX 0.00000 -0.00004 0.00036 -0.00051 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00009 141 2PZ 0.00000 -0.00004 0.00011 -0.00063 0.00000 142 3S 0.00000 0.00017 0.00047 -0.00225 0.00000 143 3PX 0.00000 -0.00158 0.00174 -0.00125 0.00000 144 3PY -0.00004 -0.00001 0.00000 0.00000 -0.00020 145 3PZ 0.00000 0.00009 0.00066 -0.00274 0.00000 146 4XX 0.00000 0.00000 -0.00004 0.00004 0.00000 147 4YY 0.00000 0.00000 0.00000 -0.00003 0.00000 148 4ZZ 0.00000 0.00000 0.00007 0.00008 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 150 4XZ 0.00000 0.00001 0.00000 0.00008 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 152 18 H 1S 0.00000 0.00000 -0.00001 -0.00002 0.00000 153 2S 0.00000 0.00000 -0.00022 0.00020 -0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 155 2S 0.00001 0.00001 0.00014 0.00029 0.00024 156 20 H 1S 0.00000 0.00000 0.00002 -0.00006 0.00002 157 2S 0.00000 0.00002 0.00022 -0.00057 0.00020 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00001 0.00011 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 -0.00004 -0.00009 0.00000 162 2PX 0.00000 0.00000 0.00012 -0.00009 -0.00001 163 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00001 164 2PZ 0.00000 0.00000 0.00015 0.00008 -0.00003 165 3S 0.00000 -0.00006 -0.00009 -0.00141 -0.00002 166 3PX 0.00000 -0.00006 0.00108 0.00001 -0.00010 167 3PY 0.00000 -0.00001 0.00004 -0.00038 -0.00009 168 3PZ -0.00001 0.00002 0.00114 0.00081 -0.00014 169 4XX 0.00000 0.00000 0.00001 0.00001 0.00000 170 4YY 0.00000 0.00000 0.00000 -0.00003 0.00000 171 4ZZ 0.00000 0.00000 -0.00001 0.00003 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00001 0.00001 0.00000 177 2PX 0.00000 0.00000 0.00001 0.00006 0.00001 178 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00001 0.00007 0.00000 180 3S 0.00000 0.00000 0.00005 -0.00003 0.00000 181 3PX 0.00000 0.00001 0.00010 0.00072 0.00007 182 3PY 0.00000 0.00000 0.00009 -0.00021 -0.00002 183 3PZ 0.00000 0.00001 -0.00006 0.00090 0.00005 184 4XX 0.00000 0.00000 0.00000 -0.00002 -0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PZ 0.05819 27 4XX 0.00000 0.00073 28 4YY 0.00000 0.00004 0.00115 29 4ZZ 0.00000 0.00008 -0.00018 0.00110 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00077 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.02404 -0.00036 -0.00081 0.00181 0.00071 34 2S 0.01857 0.00032 -0.00130 0.00240 0.00016 35 5 C 1S 0.00000 0.00000 -0.00026 0.00000 0.00000 36 2S 0.00000 -0.00038 0.00361 -0.00051 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00204 38 2PY 0.00000 -0.00084 0.00229 -0.00133 0.00000 39 2PZ 0.01020 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 -0.00083 0.00381 -0.00199 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00130 42 3PY 0.00000 -0.00069 0.00115 -0.00204 0.00000 43 3PZ 0.01004 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00002 -0.00006 0.00001 0.00000 45 4YY 0.00000 -0.00006 -0.00007 -0.00001 0.00000 46 4ZZ 0.00000 0.00001 -0.00001 0.00002 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 -0.00009 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00046 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00017 0.00000 0.00002 0.00000 0.00002 51 2S 0.00033 0.00010 -0.00017 0.00015 0.00009 52 7 C 1S -0.00009 0.00000 0.00000 0.00000 0.00000 53 2S 0.00033 0.00000 0.00002 0.00000 0.00000 54 2PX -0.00020 0.00000 0.00001 0.00000 0.00002 55 2PY 0.00027 0.00000 0.00006 0.00000 0.00000 56 2PZ 0.00049 0.00000 0.00003 0.00001 0.00001 57 3S -0.00104 0.00003 0.00012 0.00003 0.00000 58 3PX -0.00076 0.00001 0.00003 -0.00003 0.00022 59 3PY 0.00089 0.00000 0.00017 0.00007 -0.00001 60 3PZ -0.00058 -0.00001 -0.00003 0.00011 0.00006 61 4XX -0.00006 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 68 2S 0.00011 0.00000 -0.00001 0.00000 0.00000 69 9 C 1S 0.00005 0.00000 0.00000 0.00000 0.00000 70 2S -0.00079 0.00000 0.00000 0.00001 0.00000 71 2PX 0.00003 0.00000 0.00000 0.00003 0.00000 72 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 73 2PZ -0.00112 0.00001 0.00000 0.00004 0.00000 74 3S 0.00182 0.00005 -0.00012 0.00023 0.00000 75 3PX -0.00127 0.00003 -0.00008 0.00023 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 77 3PZ -0.00149 0.00014 -0.00013 0.00024 0.00000 78 4XX 0.00016 0.00000 0.00000 0.00000 0.00000 79 4YY -0.00010 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00008 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 85 2S -0.00013 0.00000 0.00000 0.00000 0.00000 86 2PX -0.00049 0.00000 0.00000 0.00000 0.00000 87 2PY -0.00050 0.00000 0.00000 0.00000 0.00000 88 2PZ -0.00015 0.00000 0.00000 0.00000 0.00000 89 3S -0.00150 0.00002 0.00003 -0.00003 -0.00002 90 3PX -0.00135 0.00000 -0.00001 0.00002 0.00000 91 3PY -0.00232 0.00000 0.00004 -0.00006 0.00000 92 3PZ -0.00045 0.00002 -0.00001 -0.00001 0.00000 93 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 94 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00006 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 100 2S 0.00019 0.00000 0.00000 -0.00002 0.00000 101 12 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 102 2S -0.00003 0.00000 0.00000 0.00000 -0.00001 103 13 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 104 2S 0.00023 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00001 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00009 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00031 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 123 2S -0.00023 0.00000 0.00000 0.00000 0.00000 124 2PX -0.00085 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00083 0.00000 0.00000 0.00000 0.00000 127 3S -0.00183 0.00000 0.00001 0.00000 0.00000 128 3PX -0.00411 0.00000 0.00000 0.00001 0.00000 129 3PY 0.00119 0.00000 0.00000 -0.00001 0.00000 130 3PZ -0.00299 0.00001 0.00000 0.00001 0.00000 131 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 132 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00005 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 -0.00001 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 138 2S -0.00062 0.00000 0.00000 0.00000 0.00000 139 2PX -0.00031 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ -0.00069 0.00000 0.00000 0.00001 0.00000 142 3S -0.00168 0.00000 -0.00002 0.00006 0.00000 143 3PX -0.00234 0.00000 -0.00003 0.00014 0.00000 144 3PY -0.00001 0.00000 0.00000 0.00000 0.00002 145 3PZ -0.00122 -0.00003 -0.00004 0.00012 0.00000 146 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 147 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00014 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00008 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00002 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 155 2S 0.00042 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00004 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00004 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00012 0.00000 0.00000 0.00000 0.00000 163 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00015 0.00000 0.00000 0.00000 0.00000 165 3S -0.00037 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00099 0.00001 0.00000 -0.00002 0.00000 167 3PY -0.00013 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00065 0.00001 0.00000 -0.00001 0.00000 169 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 170 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00001 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00004 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 180 3S 0.00006 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00040 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 184 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4XZ 0.00070 32 4YZ 0.00000 0.00134 33 4 H 1S 0.00150 0.00268 0.21724 34 2S 0.00026 0.00061 0.11525 0.16428 35 5 C 1S 0.00000 0.00000 0.00000 0.00019 2.05282 36 2S 0.00000 0.00000 -0.00017 -0.00255 -0.01370 37 2PX 0.00000 0.00000 -0.00001 -0.00037 0.00000 38 2PY 0.00000 0.00000 -0.00057 -0.00815 0.00000 39 2PZ 0.00000 0.00201 -0.00013 -0.00201 0.00000 40 3S 0.00000 0.00000 -0.00414 -0.01645 -0.02917 41 3PX 0.00000 0.00000 0.00006 -0.00017 0.00000 42 3PY 0.00000 0.00000 -0.00333 -0.01333 0.00000 43 3PZ 0.00000 0.00046 0.00017 0.00033 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00010 -0.00098 45 4YY 0.00000 0.00000 0.00002 -0.00017 -0.00134 46 4ZZ 0.00000 0.00000 0.00000 0.00015 -0.00141 47 4XY 0.00000 0.00000 0.00002 0.00009 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.00025 0.00006 0.00029 0.00000 50 6 H 1S 0.00000 0.00006 -0.00001 -0.00090 -0.00201 51 2S 0.00000 0.00029 -0.00090 -0.00524 -0.00121 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00003 0.00000 0.00013 -0.00055 54 2PX 0.00000 0.00001 0.00000 -0.00001 -0.00010 55 2PY 0.00000 0.00008 0.00000 0.00019 -0.00069 56 2PZ 0.00000 0.00003 0.00000 0.00034 -0.00217 57 3S 0.00000 0.00022 0.00011 0.00160 -0.00073 58 3PX -0.00004 0.00003 0.00000 -0.00013 0.00003 59 3PY 0.00000 0.00021 0.00005 0.00099 -0.00067 60 3PZ 0.00000 0.00003 0.00019 0.00242 -0.00155 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 62 4YY 0.00000 0.00000 0.00000 -0.00002 0.00002 63 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00014 64 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 65 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 66 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00013 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00001 0.00000 -0.00014 0.00019 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00000 0.00000 0.00008 0.00000 71 2PX 0.00002 0.00000 0.00000 0.00013 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00004 0.00000 0.00000 0.00027 0.00000 74 3S 0.00007 -0.00001 0.00008 0.00142 0.00002 75 3PX 0.00004 -0.00001 0.00010 0.00127 0.00001 76 3PY 0.00000 -0.00006 0.00002 0.00016 0.00001 77 3PZ 0.00016 -0.00001 0.00012 0.00196 0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00001 -0.00001 0.00000 0.00001 0.00004 90 3PX 0.00000 -0.00002 0.00000 -0.00003 0.00004 91 3PY -0.00001 0.00000 0.00000 -0.00001 0.00000 92 3PZ 0.00001 -0.00002 0.00000 -0.00009 0.00012 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00018 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00002 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00003 0.00000 0.00000 -0.00006 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 113 3PX 0.00000 0.00000 0.00001 0.00008 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00005 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 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 -0.00001 0.00000 127 3S 0.00000 0.00001 0.00000 0.00012 0.00001 128 3PX 0.00000 -0.00001 0.00000 -0.00010 0.00002 129 3PY 0.00000 0.00000 0.00000 0.00017 0.00000 130 3PZ 0.00001 0.00001 0.00001 0.00006 0.00004 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00001 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00001 0.00000 0.00000 0.00005 0.00000 142 3S 0.00002 0.00000 -0.00001 -0.00029 0.00000 143 3PX 0.00005 0.00000 0.00003 0.00045 0.00000 144 3PY 0.00000 0.00000 0.00001 0.00014 0.00000 145 3PZ 0.00010 0.00000 -0.00004 -0.00034 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00001 0.00008 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00010 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 165 3S 0.00000 0.00000 0.00000 0.00019 0.00000 166 3PX -0.00001 0.00000 -0.00001 0.00014 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 -0.00002 0.00013 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.32756 37 2PX 0.00000 0.35514 38 2PY 0.00000 0.00000 0.41443 39 2PZ 0.00000 0.00000 0.00000 0.40212 40 3S 0.19679 0.00000 0.00000 0.00000 0.23664 41 3PX 0.00000 0.12496 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.07776 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.06992 0.00000 44 4XX -0.00926 0.00000 0.00000 0.00000 -0.00540 45 4YY -0.00220 0.00000 0.00000 0.00000 -0.00176 46 4ZZ -0.00118 0.00000 0.00000 0.00000 0.00011 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.03151 0.01630 0.02421 0.05811 0.04222 51 2S 0.01248 0.01123 0.01528 0.03818 0.03625 52 7 C 1S -0.00060 -0.00008 -0.00064 -0.00230 0.00057 53 2S 0.01175 0.00109 0.00958 0.03310 0.00549 54 2PX 0.00159 0.01558 0.00035 0.00939 0.00072 55 2PY 0.00979 -0.00035 -0.00036 0.02653 0.01080 56 2PZ 0.03226 0.01190 0.02709 0.03732 0.01333 57 3S 0.01370 0.00012 0.00626 0.03439 -0.01156 58 3PX -0.00012 0.02858 -0.00001 0.00427 0.00067 59 3PY 0.00768 -0.00075 -0.00083 0.01065 0.00480 60 3PZ 0.01812 0.00651 0.01220 0.00354 0.00210 61 4XX -0.00053 0.00006 -0.00020 -0.00091 -0.00040 62 4YY -0.00046 -0.00001 -0.00025 -0.00035 -0.00145 63 4ZZ 0.00189 0.00050 0.00199 -0.00092 0.00253 64 4XY 0.00009 0.00029 0.00000 0.00026 0.00003 65 4XZ 0.00017 0.00134 0.00012 0.00019 0.00004 66 4YZ 0.00141 0.00027 -0.00004 0.00193 0.00037 67 8 H 1S -0.00019 0.00000 -0.00048 -0.00026 -0.00397 68 2S -0.00279 0.00008 -0.00661 -0.00295 -0.01340 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 70 2S 0.00000 0.00000 0.00000 0.00000 -0.00038 71 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00067 72 2PY 0.00000 0.00001 0.00001 -0.00002 -0.00021 73 2PZ -0.00001 -0.00001 -0.00002 0.00000 -0.00082 74 3S -0.00042 -0.00012 -0.00033 -0.00038 -0.00472 75 3PX -0.00016 -0.00001 -0.00039 0.00004 -0.00270 76 3PY -0.00023 0.00041 0.00008 -0.00088 -0.00122 77 3PZ -0.00023 0.00000 -0.00044 -0.00001 -0.00310 78 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00003 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 85 2S -0.00004 -0.00006 0.00000 -0.00014 -0.00047 86 2PX -0.00006 0.00004 0.00000 -0.00026 0.00037 87 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 88 2PZ -0.00018 -0.00015 0.00000 -0.00039 -0.00145 89 3S -0.00071 -0.00205 0.00001 -0.00159 0.00196 90 3PX -0.00086 0.00011 0.00003 -0.00298 0.00125 91 3PY 0.00003 0.00004 0.00013 0.00007 0.00007 92 3PZ -0.00201 -0.00037 -0.00001 -0.00291 -0.00137 93 4XX 0.00000 -0.00001 0.00000 0.00001 -0.00003 94 4YY 0.00000 0.00000 0.00000 0.00000 -0.00007 95 4ZZ 0.00002 0.00006 0.00000 0.00004 0.00018 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00003 0.00002 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 100 2S 0.00000 0.00000 0.00000 -0.00001 0.00032 101 12 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00013 102 2S -0.00004 -0.00059 0.00000 0.00019 -0.00096 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 104 2S 0.00014 0.00018 0.00002 0.00021 0.00085 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 106 2S 0.00001 0.00010 -0.00001 -0.00002 0.00062 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 112 3S 0.00000 -0.00002 0.00000 0.00000 0.00002 113 3PX 0.00000 0.00023 0.00000 0.00003 0.00001 114 3PY 0.00000 0.00003 0.00000 0.00000 0.00003 115 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00003 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00001 0.00000 -0.00002 -0.00003 124 2PX -0.00001 -0.00002 0.00000 -0.00004 0.00036 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00002 0.00000 0.00000 -0.00004 0.00011 127 3S 0.00008 -0.00033 0.00000 0.00017 0.00047 128 3PX -0.00065 -0.00035 0.00000 -0.00157 0.00174 129 3PY 0.00000 0.00000 -0.00004 -0.00001 0.00000 130 3PZ -0.00032 -0.00045 0.00000 0.00009 0.00066 131 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00007 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00001 0.00000 -0.00001 -0.00010 140 2PY 0.00000 0.00000 0.00000 0.00000 -0.00008 141 2PZ 0.00000 -0.00002 0.00000 -0.00001 -0.00011 142 3S -0.00015 -0.00017 -0.00004 -0.00040 -0.00079 143 3PX 0.00000 -0.00053 -0.00022 -0.00056 -0.00069 144 3PY -0.00010 0.00037 0.00003 0.00002 -0.00029 145 3PZ -0.00019 -0.00080 -0.00008 -0.00077 -0.00045 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 153 2S 0.00000 0.00004 0.00000 0.00000 -0.00022 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 155 2S 0.00003 -0.00008 0.00000 0.00002 0.00022 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00002 0.00001 0.00001 0.00014 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00001 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 164 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 165 3S 0.00000 0.00000 0.00000 0.00000 0.00005 166 3PX 0.00000 0.00003 0.00000 0.00001 0.00010 167 3PY 0.00000 -0.00001 0.00000 0.00000 0.00009 168 3PZ 0.00000 0.00003 0.00000 0.00001 -0.00006 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00012 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00015 180 3S -0.00002 -0.00015 0.00000 -0.00006 -0.00009 181 3PX -0.00007 -0.00015 0.00000 -0.00006 0.00108 182 3PY 0.00000 -0.00004 0.00000 -0.00001 0.00004 183 3PZ -0.00004 -0.00005 -0.00001 0.00002 0.00114 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.14681 42 3PY 0.00000 0.05805 43 3PZ 0.00000 0.00000 0.05818 44 4XX 0.00000 0.00000 0.00000 0.00073 45 4YY 0.00000 0.00000 0.00000 0.00004 0.00115 46 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00018 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00788 0.00986 0.02403 -0.00036 -0.00080 51 2S 0.00864 0.00743 0.01857 0.00032 -0.00129 52 7 C 1S 0.00019 -0.00040 -0.00061 0.00001 0.00001 53 2S -0.00087 0.00362 0.01568 -0.00036 -0.00045 54 2PX 0.02581 -0.00025 0.00447 0.00004 -0.00002 55 2PY -0.00098 0.00131 0.00874 -0.00019 -0.00027 56 2PZ 0.00536 0.01498 0.00074 -0.00062 -0.00070 57 3S -0.00246 0.00205 0.01608 -0.00084 -0.00065 58 3PX 0.04680 -0.00111 0.00457 -0.00011 -0.00014 59 3PY -0.00117 0.00079 0.00413 -0.00027 -0.00054 60 3PZ 0.00505 0.01101 0.00065 -0.00018 -0.00048 61 4XX -0.00018 -0.00046 -0.00021 0.00002 -0.00001 62 4YY -0.00002 -0.00041 -0.00028 0.00000 0.00004 63 4ZZ 0.00049 0.00106 -0.00076 -0.00002 -0.00012 64 4XY 0.00021 -0.00001 0.00004 0.00000 0.00000 65 4XZ 0.00103 -0.00002 0.00003 0.00000 -0.00002 66 4YZ 0.00002 -0.00001 0.00005 -0.00004 0.00000 67 8 H 1S 0.00003 -0.00003 -0.00158 0.00000 0.00009 68 2S 0.00029 -0.00224 -0.00516 0.00000 0.00098 69 9 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 70 2S -0.00025 -0.00015 -0.00013 0.00000 0.00000 71 2PX -0.00013 -0.00021 -0.00049 0.00000 0.00000 72 2PY 0.00023 0.00009 -0.00050 0.00000 0.00000 73 2PZ -0.00037 -0.00079 -0.00015 0.00000 0.00000 74 3S -0.00083 -0.00209 -0.00150 0.00002 0.00003 75 3PX 0.00002 -0.00093 -0.00135 0.00000 -0.00001 76 3PY 0.00171 -0.00003 -0.00233 0.00000 0.00004 77 3PZ -0.00033 -0.00223 -0.00045 0.00002 -0.00001 78 4XX 0.00002 -0.00005 -0.00002 0.00000 0.00000 79 4YY -0.00003 0.00003 -0.00001 0.00000 0.00000 80 4ZZ -0.00001 0.00002 0.00006 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 82 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00002 -0.00001 0.00000 0.00000 84 10 C 1S 0.00006 0.00000 0.00005 0.00000 0.00000 85 2S -0.00094 -0.00004 -0.00079 0.00000 0.00000 86 2PX 0.00032 -0.00004 0.00003 0.00000 0.00000 87 2PY 0.00002 0.00017 -0.00003 0.00000 0.00000 88 2PZ -0.00148 -0.00017 -0.00112 0.00001 0.00000 89 3S -0.00721 -0.00019 0.00182 0.00005 -0.00012 90 3PX -0.00006 -0.00003 -0.00127 0.00003 -0.00008 91 3PY 0.00009 0.00106 0.00000 0.00000 0.00000 92 3PZ -0.00113 -0.00025 -0.00149 0.00014 -0.00013 93 4XX -0.00023 -0.00001 0.00016 0.00000 0.00000 94 4YY 0.00001 0.00000 -0.00010 0.00000 0.00000 95 4ZZ 0.00049 0.00002 0.00005 0.00000 0.00000 96 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00008 0.00000 0.00000 98 4YZ 0.00000 -0.00005 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00002 0.00001 0.00000 0.00000 100 2S 0.00000 0.00031 0.00023 0.00000 0.00000 101 12 H 1S -0.00083 -0.00001 0.00002 0.00000 0.00000 102 2S -0.00342 -0.00002 0.00000 0.00000 0.00000 103 13 H 1S 0.00007 0.00004 0.00006 0.00000 0.00000 104 2S 0.00129 0.00040 0.00019 0.00000 0.00000 105 14 H 1S 0.00007 -0.00002 0.00004 0.00000 0.00000 106 2S 0.00138 -0.00036 -0.00003 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00007 0.00000 -0.00001 0.00000 0.00000 109 2PX -0.00005 0.00000 -0.00001 0.00000 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 112 3S -0.00040 -0.00002 -0.00009 0.00000 0.00000 113 3PX 0.00174 0.00003 0.00031 0.00000 0.00000 114 3PY 0.00024 -0.00004 0.00005 0.00000 0.00000 115 3PZ 0.00002 0.00002 0.00000 0.00000 0.00000 116 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00002 0.00000 0.00002 0.00000 0.00000 123 2S -0.00059 0.00000 -0.00062 0.00000 0.00000 124 2PX -0.00051 0.00000 -0.00030 0.00000 0.00000 125 2PY 0.00000 0.00009 0.00000 0.00000 0.00000 126 2PZ -0.00063 0.00000 -0.00069 0.00000 0.00000 127 3S -0.00225 0.00000 -0.00168 0.00000 -0.00002 128 3PX -0.00125 0.00000 -0.00234 0.00000 -0.00003 129 3PY 0.00000 -0.00020 -0.00001 0.00000 0.00000 130 3PZ -0.00273 0.00000 -0.00122 -0.00003 -0.00004 131 4XX 0.00004 0.00000 -0.00005 0.00000 0.00000 132 4YY -0.00003 0.00000 -0.00002 0.00000 0.00000 133 4ZZ 0.00008 0.00000 0.00014 0.00000 0.00000 134 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XZ 0.00008 0.00000 0.00008 0.00000 0.00000 136 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 137 17 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 138 2S -0.00029 -0.00003 -0.00023 0.00000 0.00000 139 2PX -0.00048 -0.00026 -0.00085 0.00000 0.00000 140 2PY 0.00014 0.00002 0.00001 0.00000 0.00000 141 2PZ -0.00123 -0.00039 -0.00083 0.00000 0.00000 142 3S -0.00156 -0.00041 -0.00183 0.00000 0.00001 143 3PX -0.00149 -0.00149 -0.00410 0.00000 0.00000 144 3PY 0.00180 0.00008 0.00119 0.00000 0.00000 145 3PZ -0.00467 -0.00119 -0.00299 0.00001 0.00000 146 4XX -0.00001 -0.00001 -0.00002 0.00000 0.00000 147 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 148 4ZZ 0.00006 0.00001 0.00005 0.00000 0.00000 149 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 151 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00000 152 18 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 153 2S 0.00020 -0.00001 -0.00002 0.00000 0.00000 154 19 H 1S -0.00006 0.00002 -0.00001 0.00000 0.00000 155 2S -0.00057 0.00020 -0.00001 0.00000 0.00000 156 20 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 157 2S 0.00029 0.00024 0.00042 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00011 0.00000 0.00004 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00001 0.00000 0.00001 0.00000 0.00000 162 2PX 0.00006 0.00001 0.00003 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 164 2PZ 0.00007 0.00000 0.00001 0.00000 0.00000 165 3S -0.00003 0.00000 0.00006 0.00000 0.00000 166 3PX 0.00072 0.00007 0.00039 0.00000 0.00000 167 3PY -0.00021 -0.00002 0.00002 0.00000 0.00000 168 3PZ 0.00090 0.00005 0.00010 0.00000 0.00000 169 4XX -0.00002 -0.00001 -0.00001 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00009 0.00000 -0.00004 0.00000 0.00000 177 2PX -0.00009 -0.00001 0.00012 0.00000 0.00000 178 2PY -0.00003 -0.00001 -0.00001 0.00000 0.00000 179 2PZ 0.00008 -0.00003 0.00015 0.00000 0.00000 180 3S -0.00141 -0.00002 -0.00037 0.00000 0.00000 181 3PX 0.00001 -0.00010 0.00099 0.00001 0.00000 182 3PY -0.00038 -0.00009 -0.00013 0.00000 0.00000 183 3PZ 0.00081 -0.00014 0.00065 0.00001 0.00000 184 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 185 4YY -0.00003 0.00000 -0.00001 0.00000 0.00000 186 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00004 0.00000 0.00001 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00110 47 4XY 0.00000 0.00077 48 4XZ 0.00000 0.00000 0.00070 49 4YZ 0.00000 0.00000 0.00000 0.00134 50 6 H 1S 0.00180 0.00071 0.00150 0.00268 0.21724 51 2S 0.00240 0.00016 0.00026 0.00061 0.11525 52 7 C 1S -0.00012 -0.00001 -0.00002 -0.00014 0.00000 53 2S 0.00170 0.00010 0.00017 0.00145 -0.00021 54 2PX 0.00041 0.00035 0.00110 0.00028 -0.00005 55 2PY 0.00200 0.00000 0.00021 -0.00003 0.00000 56 2PZ -0.00077 0.00029 0.00021 0.00176 -0.00066 57 3S 0.00204 0.00005 0.00000 0.00074 -0.00370 58 3PX 0.00052 0.00034 0.00069 0.00003 0.00035 59 3PY 0.00077 0.00000 0.00000 0.00005 -0.00008 60 3PZ -0.00084 0.00009 0.00003 0.00010 -0.00328 61 4XX 0.00001 0.00000 0.00000 -0.00005 0.00001 62 4YY -0.00017 0.00000 -0.00004 0.00001 -0.00001 63 4ZZ 0.00004 -0.00002 0.00005 -0.00009 0.00009 64 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 65 4XZ 0.00004 -0.00001 -0.00003 -0.00003 0.00003 66 4YZ -0.00008 0.00000 -0.00001 0.00002 -0.00001 67 8 H 1S -0.00003 0.00000 0.00000 0.00006 -0.00002 68 2S -0.00058 0.00001 -0.00001 0.00016 -0.00108 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00003 -0.00002 0.00001 -0.00001 0.00000 75 3PX 0.00002 0.00000 0.00000 -0.00002 0.00000 76 3PY -0.00006 0.00000 -0.00001 0.00000 0.00000 77 3PZ -0.00001 0.00000 0.00001 -0.00002 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 0.00000 0.00001 0.00000 0.00000 86 2PX 0.00003 0.00000 0.00002 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00004 0.00000 0.00004 0.00000 0.00000 89 3S 0.00023 0.00000 0.00007 -0.00001 0.00008 90 3PX 0.00023 0.00000 0.00004 -0.00001 0.00010 91 3PY 0.00000 0.00002 0.00000 -0.00006 0.00002 92 3PZ 0.00024 0.00000 0.00016 -0.00001 0.00012 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 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 -0.00001 -0.00003 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 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 0.00006 0.00000 0.00002 0.00000 -0.00001 128 3PX 0.00014 0.00000 0.00005 0.00000 0.00003 129 3PY 0.00000 0.00002 0.00000 0.00000 0.00001 130 3PZ 0.00012 0.00000 0.00010 0.00000 -0.00004 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00001 0.00000 143 3PX 0.00001 0.00000 0.00000 -0.00001 0.00000 144 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00001 0.00000 0.00001 0.00001 0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00001 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX -0.00002 0.00000 -0.00001 0.00000 -0.00001 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ -0.00001 0.00000 0.00000 0.00000 -0.00002 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.16428 52 7 C 1S 0.00026 2.05493 53 2S -0.00353 -0.01338 0.32601 54 2PX -0.00095 0.00000 0.00000 0.34894 55 2PY 0.00000 0.00000 0.00000 0.00000 0.41139 56 2PZ -0.01002 0.00000 0.00000 0.00000 0.00000 57 3S -0.01436 -0.03626 0.23449 0.00000 0.00000 58 3PX 0.00090 0.00000 0.00000 0.11485 0.00000 59 3PY -0.00023 0.00000 0.00000 0.00000 0.07561 60 3PZ -0.01419 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00032 -0.00092 -0.00901 0.00000 0.00000 62 4YY -0.00036 -0.00146 0.00117 0.00000 0.00000 63 4ZZ 0.00050 -0.00109 -0.00530 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00013 0.00000 0.00000 0.00000 0.00000 66 4YZ -0.00004 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00105 -0.00197 0.03104 0.00168 0.09663 68 2S -0.00576 -0.00122 0.01265 0.00087 0.06397 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 -0.00002 -0.00002 -0.00008 71 2PX 0.00000 0.00000 -0.00002 -0.00001 -0.00002 72 2PY 0.00000 0.00000 -0.00011 -0.00011 -0.00027 73 2PZ 0.00000 0.00000 -0.00002 -0.00002 -0.00003 74 3S 0.00001 -0.00001 -0.00053 0.00050 -0.00351 75 3PX -0.00003 0.00000 -0.00025 0.00003 -0.00004 76 3PY -0.00001 0.00009 -0.00230 -0.00058 -0.00465 77 3PZ -0.00009 0.00000 -0.00033 0.00000 -0.00042 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00001 0.00000 0.00002 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 84 10 C 1S 0.00000 0.00000 -0.00020 -0.00048 -0.00024 85 2S 0.00008 -0.00020 0.00515 0.00949 0.00422 86 2PX 0.00013 -0.00064 0.01323 0.00744 0.00782 87 2PY 0.00001 -0.00019 0.00380 0.00741 -0.00061 88 2PZ 0.00027 -0.00062 0.01221 0.01972 0.00706 89 3S 0.00142 0.00028 0.00640 0.00840 0.01039 90 3PX 0.00127 -0.00067 0.01063 -0.00107 0.00493 91 3PY 0.00016 -0.00022 0.00175 0.00522 0.00043 92 3PZ 0.00197 -0.00061 0.01010 0.01285 0.00454 93 4XX 0.00000 -0.00001 0.00020 -0.00058 0.00027 94 4YY 0.00000 0.00000 -0.00018 -0.00015 -0.00006 95 4ZZ -0.00002 -0.00001 0.00030 0.00102 0.00026 96 4XY 0.00000 -0.00003 0.00045 0.00019 0.00003 97 4XZ 0.00000 -0.00007 0.00120 0.00038 0.00065 98 4YZ 0.00000 -0.00003 0.00043 0.00066 0.00003 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00002 0.00000 0.00008 0.00000 0.00015 101 12 H 1S 0.00000 0.00000 -0.00018 -0.00038 -0.00001 102 2S -0.00006 0.00017 -0.00314 -0.00668 -0.00010 103 13 H 1S 0.00000 0.00000 -0.00014 -0.00004 0.00000 104 2S -0.00018 0.00018 -0.00271 0.00023 -0.00011 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00006 0.00021 0.00010 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 0.00000 0.00000 0.00002 0.00000 113 3PX 0.00008 0.00000 0.00001 0.00001 0.00000 114 3PY 0.00005 0.00000 0.00000 0.00005 0.00000 115 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 -0.00009 0.00020 0.00001 124 2PX 0.00003 0.00000 0.00003 0.00187 0.00027 125 2PY 0.00000 0.00000 -0.00002 0.00023 -0.00001 126 2PZ 0.00005 0.00000 0.00007 0.00122 0.00012 127 3S -0.00029 0.00014 -0.00004 0.00261 0.00094 128 3PX 0.00045 0.00009 -0.00126 0.00616 0.00128 129 3PY 0.00014 0.00000 -0.00033 0.00210 0.00017 130 3PZ -0.00034 0.00002 0.00072 0.00580 0.00057 131 4XX 0.00000 0.00000 0.00003 0.00008 0.00002 132 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 133 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00002 0.00000 135 4XZ 0.00000 0.00000 0.00003 0.00011 0.00001 136 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00001 141 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 142 3S 0.00012 0.00000 -0.00024 -0.00001 -0.00053 143 3PX -0.00010 0.00001 -0.00037 -0.00015 -0.00023 144 3PY 0.00017 -0.00001 -0.00005 0.00030 -0.00029 145 3PZ 0.00006 0.00000 -0.00029 -0.00014 -0.00013 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00008 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 -0.00002 -0.00004 0.00000 155 2S -0.00010 0.00003 -0.00061 -0.00176 -0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00000 0.00001 0.00005 0.00004 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00001 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 180 3S 0.00019 0.00000 -0.00007 -0.00041 0.00000 181 3PX 0.00014 0.00000 -0.00021 -0.00135 -0.00002 182 3PY 0.00000 0.00000 0.00000 0.00001 -0.00001 183 3PZ 0.00013 0.00000 -0.00002 -0.00019 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2PZ 0.39186 57 3S 0.00000 0.29351 58 3PX 0.00000 0.00000 0.13460 59 3PY 0.00000 0.00000 0.00000 0.05434 60 3PZ 0.09432 0.00000 0.00000 0.00000 0.08687 61 4XX 0.00000 -0.00634 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00257 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.00501 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00025 0.04211 0.00016 0.04339 0.00025 68 2S -0.00001 0.02299 -0.00061 0.04211 -0.00009 69 9 C 1S 0.00000 0.00000 0.00000 0.00004 0.00003 70 2S -0.00002 -0.00029 -0.00019 -0.00092 -0.00047 71 2PX -0.00002 0.00030 0.00004 0.00112 -0.00065 72 2PY -0.00006 -0.00115 -0.00077 -0.00110 -0.00094 73 2PZ -0.00001 -0.00023 -0.00017 0.00066 0.00002 74 3S -0.00080 -0.00131 0.00307 -0.00621 -0.00390 75 3PX -0.00033 0.00110 0.00056 0.00211 -0.00137 76 3PY -0.00096 -0.00452 -0.00001 -0.00398 -0.00237 77 3PZ 0.00003 -0.00082 -0.00001 0.00054 0.00059 78 4XX 0.00000 -0.00002 0.00010 0.00000 -0.00002 79 4YY 0.00001 0.00002 -0.00010 0.00004 0.00003 80 4ZZ 0.00000 0.00001 -0.00008 -0.00003 0.00003 81 4XY 0.00001 0.00001 0.00000 0.00000 0.00006 82 4XZ 0.00000 -0.00001 0.00000 0.00002 0.00000 83 4YZ 0.00001 0.00004 0.00005 0.00002 0.00000 84 10 C 1S -0.00060 0.00005 -0.00012 -0.00021 -0.00038 85 2S 0.01170 0.00399 0.00415 0.00297 0.00604 86 2PX 0.02213 0.01011 -0.00083 0.00089 0.01048 87 2PY 0.00603 0.00280 0.00414 -0.00148 0.00316 88 2PZ 0.00977 0.01394 0.00690 0.00184 -0.00057 89 3S 0.01788 -0.00480 -0.00513 0.00622 0.01217 90 3PX 0.01370 0.00531 -0.00502 0.00062 0.00828 91 3PY 0.00356 0.00027 0.00442 -0.00069 0.00153 92 3PZ -0.00081 0.00943 0.00661 0.00083 -0.00343 93 4XX 0.00081 0.00088 -0.00132 0.00038 0.00124 94 4YY -0.00016 -0.00033 0.00012 -0.00035 -0.00033 95 4ZZ -0.00066 -0.00007 0.00173 0.00001 -0.00087 96 4XY 0.00068 0.00016 0.00000 0.00014 0.00018 97 4XZ 0.00044 0.00057 0.00000 0.00006 0.00000 98 4YZ 0.00025 0.00022 0.00015 0.00011 0.00000 99 11 H 1S 0.00000 0.00005 0.00000 -0.00004 0.00007 100 2S 0.00016 0.00050 -0.00026 -0.00014 0.00109 101 12 H 1S -0.00009 -0.00075 -0.00497 0.00025 -0.00047 102 2S -0.00069 -0.00116 -0.01771 0.00063 0.00030 103 13 H 1S -0.00050 -0.00280 0.00059 0.00001 -0.00303 104 2S -0.00843 -0.01128 0.00426 -0.00019 -0.01434 105 14 H 1S 0.00000 -0.00003 0.00020 -0.00011 0.00004 106 2S 0.00001 -0.00016 0.00182 -0.00020 0.00028 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00001 0.00000 0.00000 109 2PX 0.00000 0.00001 0.00002 0.00000 0.00000 110 2PY 0.00000 0.00001 0.00003 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00004 0.00019 0.00001 0.00001 113 3PX 0.00000 0.00000 0.00011 -0.00007 0.00000 114 3PY 0.00000 0.00003 0.00052 0.00000 0.00001 115 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00005 116 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00005 0.00000 -0.00001 -0.00008 123 2S 0.00006 -0.00009 0.00035 0.00032 0.00091 124 2PX 0.00077 -0.00023 0.00670 0.00053 0.00442 125 2PY 0.00006 -0.00008 0.00092 0.00001 0.00082 126 2PZ 0.00032 0.00158 0.00586 0.00076 0.00060 127 3S -0.00004 0.00281 0.00466 0.00185 0.00257 128 3PX 0.00484 -0.00116 0.00921 0.00120 0.00994 129 3PY 0.00095 -0.00008 0.00428 -0.00005 0.00215 130 3PZ 0.00028 0.00366 0.01035 0.00121 -0.00078 131 4XX 0.00007 0.00050 0.00053 0.00019 0.00046 132 4YY 0.00000 -0.00008 -0.00013 -0.00002 -0.00009 133 4ZZ -0.00001 -0.00023 -0.00020 -0.00011 -0.00011 134 4XY 0.00001 -0.00001 0.00005 0.00004 0.00003 135 4XZ 0.00003 0.00008 0.00028 0.00004 0.00003 136 4YZ 0.00000 0.00002 0.00007 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 138 2S 0.00000 -0.00003 -0.00021 -0.00001 -0.00009 139 2PX 0.00000 0.00006 -0.00027 0.00037 0.00001 140 2PY 0.00000 -0.00004 -0.00041 0.00007 -0.00034 141 2PZ 0.00000 -0.00007 -0.00043 0.00017 0.00000 142 3S 0.00006 -0.00063 -0.00028 -0.00030 0.00002 143 3PX -0.00034 0.00011 -0.00120 0.00116 -0.00058 144 3PY 0.00025 -0.00066 0.00185 -0.00036 0.00013 145 3PZ 0.00002 -0.00048 -0.00121 0.00043 -0.00008 146 4XX 0.00000 0.00001 -0.00002 0.00003 0.00000 147 4YY 0.00000 0.00001 0.00001 0.00001 0.00000 148 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00000 149 4XY 0.00000 0.00000 0.00006 0.00002 0.00004 150 4XZ 0.00000 0.00000 -0.00002 0.00001 0.00000 151 4YZ 0.00000 0.00001 0.00006 0.00001 0.00001 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00009 0.00008 0.00007 -0.00002 154 19 H 1S -0.00005 -0.00085 -0.00135 -0.00001 -0.00053 155 2S -0.00193 -0.00506 -0.00782 -0.00004 -0.00547 156 20 H 1S 0.00000 0.00001 0.00004 -0.00001 0.00002 157 2S 0.00005 0.00013 0.00076 -0.00011 0.00058 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 -0.00003 -0.00004 -0.00002 -0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00001 -0.00001 0.00000 162 2PX 0.00000 0.00000 0.00001 -0.00002 0.00000 163 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00003 0.00012 -0.00004 0.00000 166 3PX 0.00000 -0.00007 0.00007 -0.00023 0.00000 167 3PY 0.00000 -0.00004 0.00013 0.00002 0.00002 168 3PZ 0.00000 0.00000 0.00001 -0.00002 0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00001 0.00000 0.00000 176 2S 0.00000 0.00003 -0.00020 0.00002 -0.00005 177 2PX 0.00000 -0.00041 -0.00134 -0.00007 -0.00013 178 2PY 0.00000 -0.00001 0.00003 -0.00003 0.00000 179 2PZ 0.00000 -0.00010 -0.00016 -0.00002 0.00014 180 3S 0.00000 -0.00081 -0.00262 0.00001 -0.00035 181 3PX -0.00006 -0.00356 -0.00697 -0.00044 -0.00072 182 3PY 0.00000 -0.00006 0.00021 -0.00023 -0.00002 183 3PZ 0.00006 -0.00072 -0.00104 -0.00009 0.00126 184 4XX 0.00000 0.00001 0.00023 0.00000 0.00002 185 4YY 0.00000 0.00002 -0.00004 0.00000 0.00000 186 4ZZ 0.00000 0.00002 -0.00002 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00001 -0.00001 0.00000 188 4XZ 0.00000 0.00000 0.00002 0.00000 -0.00001 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4XX 0.00127 62 4YY -0.00013 0.00185 63 4ZZ 0.00007 -0.00028 0.00134 64 4XY 0.00000 0.00000 0.00000 0.00038 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00090 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00100 0.00749 -0.00121 0.00018 0.00001 68 2S -0.00193 0.00678 -0.00286 0.00003 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00001 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00001 0.00005 -0.00001 0.00003 -0.00001 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00008 0.00027 -0.00006 0.00004 0.00000 75 3PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 76 3PY -0.00013 0.00057 -0.00012 0.00010 -0.00006 77 3PZ -0.00002 0.00002 0.00001 0.00001 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S -0.00002 0.00001 -0.00001 -0.00002 -0.00007 85 2S 0.00042 -0.00028 0.00022 0.00037 0.00108 86 2PX -0.00061 -0.00027 0.00060 0.00020 0.00032 87 2PY 0.00035 -0.00006 0.00030 0.00004 0.00059 88 2PZ 0.00093 -0.00028 -0.00077 0.00058 0.00036 89 3S 0.00131 -0.00156 0.00064 0.00018 0.00073 90 3PX -0.00060 -0.00062 0.00079 0.00000 0.00000 91 3PY 0.00037 -0.00036 0.00021 0.00009 0.00017 92 3PZ 0.00097 -0.00059 -0.00074 0.00014 0.00000 93 4XX 0.00005 -0.00002 -0.00009 -0.00001 0.00003 94 4YY -0.00003 0.00002 -0.00003 0.00000 -0.00004 95 4ZZ -0.00010 -0.00004 0.00005 -0.00002 -0.00001 96 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 97 4XZ -0.00003 -0.00002 -0.00002 0.00002 0.00002 98 4YZ 0.00001 0.00000 -0.00003 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 101 12 H 1S 0.00013 0.00000 -0.00001 0.00000 0.00003 102 2S 0.00093 -0.00012 -0.00025 -0.00002 0.00001 103 13 H 1S -0.00001 0.00000 0.00011 0.00000 0.00002 104 2S -0.00034 -0.00014 0.00103 -0.00001 -0.00005 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00002 0.00001 -0.00001 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00002 0.00000 0.00000 0.00000 0.00003 124 2PX 0.00007 -0.00001 0.00001 0.00002 0.00011 125 2PY 0.00002 0.00000 0.00000 0.00000 0.00002 126 2PZ 0.00005 0.00000 0.00000 0.00001 0.00002 127 3S 0.00019 -0.00014 0.00001 0.00002 0.00013 128 3PX 0.00050 -0.00024 0.00010 0.00004 0.00025 129 3PY 0.00013 0.00000 -0.00004 0.00000 0.00005 130 3PZ 0.00022 -0.00005 -0.00002 0.00004 0.00003 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00002 0.00000 0.00000 0.00001 143 3PX 0.00001 -0.00002 0.00004 0.00001 0.00005 144 3PY 0.00000 0.00003 -0.00003 0.00000 -0.00003 145 3PZ 0.00003 -0.00001 0.00001 0.00001 0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 155 2S -0.00003 -0.00001 0.00011 0.00000 0.00006 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00005 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4YZ 0.00071 67 8 H 1S 0.00002 0.21689 68 2S 0.00001 0.11507 0.16312 69 9 C 1S 0.00000 0.00000 0.00000 2.05093 70 2S 0.00000 0.00000 0.00006 -0.01173 0.30675 71 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 72 2PY 0.00002 0.00000 0.00028 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 74 3S 0.00003 0.00008 0.00133 -0.03468 0.23023 75 3PX 0.00001 0.00000 0.00008 0.00000 0.00000 76 3PY 0.00008 0.00023 0.00299 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00013 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00136 -0.00117 79 4YY 0.00000 0.00000 0.00000 -0.00123 -0.00373 80 4ZZ 0.00000 0.00000 0.00000 -0.00136 -0.00110 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S -0.00003 0.00000 0.00017 0.00000 -0.00013 85 2S 0.00043 -0.00012 -0.00247 -0.00013 0.00357 86 2PX 0.00066 -0.00015 -0.00265 0.00000 0.00000 87 2PY 0.00003 -0.00028 -0.00439 -0.00105 0.02296 88 2PZ 0.00028 -0.00011 -0.00188 0.00000 0.00000 89 3S 0.00027 -0.00433 -0.01673 0.00033 0.00284 90 3PX 0.00019 -0.00193 -0.00635 0.00000 0.00000 91 3PY 0.00005 -0.00115 -0.00515 -0.00140 0.02012 92 3PZ 0.00000 -0.00145 -0.00463 0.00000 0.00000 93 4XX -0.00001 0.00000 -0.00017 0.00000 -0.00023 94 4YY 0.00000 0.00004 0.00064 -0.00011 0.00253 95 4ZZ -0.00002 -0.00001 -0.00018 0.00000 -0.00022 96 4XY 0.00000 0.00002 0.00005 0.00000 0.00000 97 4XZ 0.00001 0.00000 -0.00006 0.00000 0.00000 98 4YZ 0.00000 0.00002 0.00005 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 -0.00165 0.02726 100 2S 0.00000 0.00000 -0.00016 -0.00051 0.00973 101 12 H 1S 0.00000 0.00000 -0.00010 0.00000 -0.00013 102 2S -0.00001 -0.00016 -0.00027 0.00014 -0.00231 103 13 H 1S 0.00000 -0.00001 -0.00029 0.00000 -0.00011 104 2S -0.00003 -0.00039 -0.00053 0.00010 -0.00182 105 14 H 1S 0.00000 0.00000 0.00000 -0.00167 0.02754 106 2S 0.00000 0.00000 -0.00010 -0.00062 0.01033 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 113 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 114 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00014 0.00000 0.00000 124 2PX 0.00001 -0.00001 -0.00057 0.00000 0.00000 125 2PY 0.00000 -0.00001 -0.00047 0.00000 0.00000 126 2PZ 0.00001 0.00000 -0.00021 0.00000 0.00000 127 3S 0.00000 -0.00045 -0.00291 0.00000 -0.00006 128 3PX 0.00006 -0.00066 -0.00300 0.00001 -0.00045 129 3PY -0.00001 0.00017 0.00034 0.00000 0.00004 130 3PZ 0.00000 -0.00012 -0.00089 0.00000 -0.00001 131 4XX 0.00000 0.00000 -0.00003 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00005 0.00000 0.00000 133 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00001 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 140 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00001 0.00001 0.00040 0.00001 -0.00039 143 3PX 0.00001 0.00000 0.00007 0.00004 -0.00054 144 3PY 0.00000 0.00003 0.00037 0.00000 -0.00001 145 3PZ 0.00000 0.00000 0.00002 0.00000 -0.00004 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 -0.00013 0.00000 0.00000 155 2S 0.00000 -0.00007 0.00021 0.00000 0.00002 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00004 0.00000 -0.00012 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00004 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00036 0.00000 0.00000 181 3PX 0.00000 -0.00001 0.00001 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00025 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00003 0.00000 0.00000 184 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.39946 72 2PY 0.00000 0.38112 73 2PZ 0.00000 0.00000 0.40015 74 3S 0.00000 0.00000 0.00000 0.31661 75 3PX 0.10534 0.00000 0.00000 0.00000 0.08895 76 3PY 0.00000 0.09958 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.10200 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00038 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00323 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00091 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 -0.00105 0.00000 0.00033 0.00000 85 2S 0.00000 0.02296 0.00000 0.00284 0.00000 86 2PX 0.00014 0.00000 0.00000 0.00000 -0.00173 87 2PY 0.00000 0.07743 0.00000 0.02725 0.00000 88 2PZ 0.00000 0.00000 0.00027 0.00000 0.00000 89 3S 0.00000 0.02725 0.00000 -0.01130 0.00000 90 3PX -0.00174 0.00000 0.00000 0.00000 -0.00450 91 3PY 0.00000 0.03429 0.00000 0.01588 0.00000 92 3PZ 0.00000 0.00000 -0.00119 0.00000 0.00000 93 4XX 0.00000 -0.00059 0.00000 -0.00138 0.00000 94 4YY 0.00000 0.00253 0.00000 0.00379 0.00000 95 4ZZ 0.00000 -0.00062 0.00000 -0.00065 0.00000 96 4XY 0.00109 0.00000 0.00000 0.00000 0.00077 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00109 0.00000 0.00000 99 11 H 1S 0.00377 0.01179 0.08205 0.02945 0.00216 100 2S 0.00277 0.00737 0.05511 -0.00242 0.00260 101 12 H 1S -0.00014 -0.00033 -0.00001 -0.00222 -0.00148 102 2S -0.00158 -0.00474 -0.00023 -0.00949 -0.00415 103 13 H 1S -0.00001 -0.00033 -0.00012 -0.00129 -0.00003 104 2S -0.00019 -0.00489 -0.00167 -0.00248 -0.00029 105 14 H 1S 0.08143 0.00962 0.00595 0.03249 0.05357 106 2S 0.05294 0.00575 0.00401 0.00684 0.05341 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 -0.00005 0.00000 124 2PX -0.00001 0.00000 0.00000 -0.00069 -0.00016 125 2PY 0.00000 0.00000 0.00000 0.00006 -0.00001 126 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 127 3S -0.00015 -0.00004 0.00001 -0.00107 -0.00024 128 3PX -0.00059 -0.00004 0.00003 -0.00499 -0.00061 129 3PY -0.00006 -0.00001 0.00000 0.00095 -0.00019 130 3PZ -0.00002 -0.00001 -0.00002 -0.00021 -0.00001 131 4XX 0.00000 0.00000 0.00000 -0.00001 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 134 4XY 0.00000 0.00000 0.00000 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00002 0.00005 138 2S -0.00002 0.00000 0.00000 -0.00057 -0.00086 139 2PX -0.00009 0.00000 0.00000 -0.00076 -0.00006 140 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00002 141 2PZ 0.00000 0.00000 0.00000 -0.00003 -0.00005 142 3S -0.00103 0.00001 -0.00005 -0.00287 -0.00331 143 3PX -0.00093 -0.00001 -0.00001 -0.00326 0.00013 144 3PY -0.00007 -0.00005 0.00000 -0.00007 -0.00011 145 3PZ -0.00012 0.00000 -0.00009 -0.00021 -0.00021 146 4XX 0.00001 0.00000 0.00000 0.00002 0.00011 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 148 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00002 155 2S 0.00000 -0.00001 -0.00002 0.00065 -0.00022 156 20 H 1S -0.00001 0.00000 0.00000 -0.00035 -0.00019 157 2S 0.00003 0.00002 0.00017 -0.00165 0.00045 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00003 0.00013 166 3PX 0.00001 0.00000 0.00000 0.00014 0.00000 167 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00002 168 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00001 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00007 0.00002 182 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 183 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.08740 77 3PZ 0.00000 0.08364 78 4XX 0.00000 0.00000 0.00161 79 4YY 0.00000 0.00000 -0.00013 0.00123 80 4ZZ 0.00000 0.00000 -0.00022 -0.00010 0.00156 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S -0.00140 0.00000 0.00000 -0.00011 0.00000 85 2S 0.02012 0.00000 -0.00023 0.00253 -0.00022 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.03429 0.00000 -0.00059 0.00253 -0.00062 88 2PZ 0.00000 -0.00119 0.00000 0.00000 0.00000 89 3S 0.01588 0.00000 -0.00138 0.00379 -0.00065 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.01485 0.00000 -0.00137 0.00190 -0.00137 92 3PZ 0.00000 -0.00302 0.00000 0.00000 0.00000 93 4XX -0.00137 0.00000 0.00000 -0.00001 0.00000 94 4YY 0.00190 0.00000 -0.00001 -0.00003 -0.00002 95 4ZZ -0.00137 0.00000 0.00000 -0.00002 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00071 0.00000 0.00000 0.00000 99 11 H 1S 0.00757 0.05194 -0.00099 -0.00081 0.00520 100 2S 0.00718 0.05288 -0.00306 -0.00121 0.00568 101 12 H 1S -0.00193 -0.00002 -0.00001 0.00003 0.00000 102 2S -0.00662 -0.00039 -0.00008 -0.00005 0.00021 103 13 H 1S -0.00262 -0.00133 0.00000 0.00002 0.00000 104 2S -0.00791 -0.00418 0.00024 -0.00015 -0.00007 105 14 H 1S 0.00702 0.00302 0.00518 -0.00087 -0.00094 106 2S 0.00608 0.00314 0.00547 -0.00158 -0.00261 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00001 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00001 -0.00005 0.00000 0.00000 0.00000 127 3S -0.00032 0.00008 0.00001 0.00000 0.00000 128 3PX 0.00039 0.00016 0.00003 -0.00001 0.00000 129 3PY -0.00007 -0.00002 0.00000 0.00000 -0.00001 130 3PZ -0.00001 -0.00026 0.00000 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 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 139 2PX 0.00006 -0.00003 0.00002 0.00000 0.00000 140 2PY -0.00012 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 -0.00015 0.00000 0.00000 0.00000 142 3S 0.00010 -0.00013 0.00014 -0.00001 -0.00003 143 3PX 0.00014 -0.00007 0.00044 -0.00009 -0.00011 144 3PY -0.00044 0.00000 0.00001 0.00000 0.00000 145 3PZ 0.00001 -0.00061 0.00003 0.00000 0.00000 146 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 155 2S -0.00004 -0.00021 0.00001 0.00000 0.00000 156 20 H 1S -0.00006 -0.00020 0.00000 0.00000 0.00000 157 2S 0.00004 -0.00017 -0.00009 0.00001 0.00005 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00001 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00002 0.00006 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 182 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00089 82 4XZ 0.00000 0.00065 83 4YZ 0.00000 0.00000 0.00095 84 10 C 1S 0.00000 0.00000 0.00000 2.05093 85 2S 0.00000 0.00000 0.00000 -0.01173 0.30675 86 2PX 0.00109 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00109 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 -0.03468 0.23023 90 3PX 0.00077 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00071 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00136 -0.00117 94 4YY 0.00000 0.00000 0.00000 -0.00123 -0.00373 95 4ZZ 0.00000 0.00000 0.00000 -0.00136 -0.00110 96 4XY -0.00014 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 -0.00015 0.00000 0.00000 99 11 H 1S 0.00006 0.00045 0.00199 0.00000 -0.00011 100 2S 0.00002 0.00009 0.00044 0.00010 -0.00182 101 12 H 1S 0.00006 0.00000 0.00001 -0.00167 0.02754 102 2S 0.00029 0.00000 0.00003 -0.00062 0.01033 103 13 H 1S 0.00000 0.00000 0.00006 -0.00165 0.02726 104 2S 0.00002 0.00000 0.00030 -0.00051 0.00973 105 14 H 1S 0.00172 0.00078 0.00010 0.00000 -0.00013 106 2S 0.00038 0.00015 0.00003 0.00014 -0.00231 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 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 -0.00003 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 0.00000 0.00001 -0.00039 128 3PX 0.00001 0.00000 0.00000 0.00004 -0.00054 129 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 130 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 -0.00006 143 3PX 0.00000 0.00000 0.00000 0.00001 -0.00045 144 3PY -0.00001 0.00000 0.00000 0.00000 0.00004 145 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 -0.00012 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00000 0.00000 0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2PX 0.39946 87 2PY 0.00000 0.38112 88 2PZ 0.00000 0.00000 0.40014 89 3S 0.00000 0.00000 0.00000 0.31659 90 3PX 0.10533 0.00000 0.00000 0.00000 0.08894 91 3PY 0.00000 0.09958 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.10200 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00038 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00323 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00091 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00001 -0.00033 -0.00012 -0.00129 -0.00003 100 2S -0.00019 -0.00489 -0.00166 -0.00249 -0.00029 101 12 H 1S 0.08144 0.00962 0.00594 0.03249 0.05358 102 2S 0.05295 0.00575 0.00400 0.00685 0.05341 103 13 H 1S 0.00378 0.01177 0.08206 0.02945 0.00217 104 2S 0.00277 0.00735 0.05512 -0.00242 0.00261 105 14 H 1S -0.00014 -0.00033 -0.00001 -0.00222 -0.00148 106 2S -0.00158 -0.00474 -0.00024 -0.00949 -0.00415 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00002 0.00005 123 2S -0.00002 0.00000 0.00000 -0.00057 -0.00086 124 2PX -0.00009 0.00000 0.00000 -0.00076 -0.00005 125 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00002 126 2PZ 0.00000 0.00000 0.00000 -0.00003 -0.00005 127 3S -0.00103 0.00001 -0.00005 -0.00286 -0.00331 128 3PX -0.00093 -0.00001 -0.00001 -0.00325 0.00013 129 3PY -0.00007 -0.00005 0.00000 -0.00007 -0.00011 130 3PZ -0.00012 0.00000 -0.00009 -0.00021 -0.00021 131 4XX 0.00001 0.00000 0.00000 0.00002 0.00011 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 -0.00005 0.00000 139 2PX -0.00001 0.00000 0.00000 -0.00069 -0.00016 140 2PY 0.00000 0.00000 0.00000 0.00006 -0.00001 141 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 142 3S -0.00015 -0.00004 0.00001 -0.00107 -0.00023 143 3PX -0.00059 -0.00004 0.00003 -0.00499 -0.00060 144 3PY -0.00006 -0.00001 0.00000 0.00095 -0.00019 145 3PZ -0.00002 -0.00001 -0.00002 -0.00021 -0.00001 146 4XX 0.00000 0.00000 0.00000 -0.00001 0.00002 147 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 148 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 149 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00001 0.00000 0.00000 -0.00035 -0.00019 155 2S 0.00003 0.00002 0.00017 -0.00165 0.00045 156 20 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00002 157 2S 0.00000 -0.00001 -0.00002 0.00065 -0.00022 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00001 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00007 0.00002 167 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 168 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00003 0.00013 181 3PX 0.00001 0.00000 0.00000 0.00014 0.00000 182 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00002 183 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3PY 0.08740 92 3PZ 0.00000 0.08364 93 4XX 0.00000 0.00000 0.00161 94 4YY 0.00000 0.00000 -0.00013 0.00123 95 4ZZ 0.00000 0.00000 -0.00022 -0.00010 0.00156 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00262 -0.00133 0.00000 0.00002 0.00000 100 2S -0.00791 -0.00417 0.00024 -0.00015 -0.00007 101 12 H 1S 0.00702 0.00301 0.00518 -0.00087 -0.00094 102 2S 0.00608 0.00313 0.00547 -0.00158 -0.00262 103 13 H 1S 0.00756 0.05194 -0.00099 -0.00081 0.00520 104 2S 0.00717 0.05288 -0.00306 -0.00121 0.00568 105 14 H 1S -0.00193 -0.00002 -0.00001 0.00003 0.00000 106 2S -0.00662 -0.00039 -0.00008 -0.00005 0.00021 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 124 2PX 0.00006 -0.00003 0.00002 0.00000 0.00000 125 2PY -0.00012 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00015 0.00000 0.00000 0.00000 127 3S 0.00010 -0.00013 0.00014 -0.00001 -0.00003 128 3PX 0.00014 -0.00007 0.00044 -0.00009 -0.00011 129 3PY -0.00044 0.00000 0.00001 0.00000 0.00000 130 3PZ 0.00000 -0.00061 0.00003 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00001 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 140 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00001 -0.00005 0.00000 0.00000 0.00000 142 3S -0.00032 0.00008 0.00001 0.00000 0.00000 143 3PX 0.00039 0.00016 0.00003 -0.00001 0.00000 144 3PY -0.00007 -0.00002 0.00000 0.00000 -0.00001 145 3PZ -0.00001 -0.00026 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00006 -0.00020 0.00000 0.00000 0.00000 155 2S 0.00004 -0.00017 -0.00009 0.00001 0.00005 156 20 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S -0.00004 -0.00021 0.00001 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00001 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 167 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00002 0.00006 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4XY 0.00089 97 4XZ 0.00000 0.00065 98 4YZ 0.00000 0.00000 0.00095 99 11 H 1S 0.00000 0.00000 0.00006 0.21677 100 2S 0.00002 0.00000 0.00030 0.11803 0.17240 101 12 H 1S 0.00172 0.00078 0.00010 0.00000 0.00043 102 2S 0.00038 0.00015 0.00003 0.00037 0.00391 103 13 H 1S 0.00006 0.00046 0.00199 -0.00004 -0.00166 104 2S 0.00002 0.00009 0.00044 -0.00166 -0.00812 105 14 H 1S 0.00006 0.00000 0.00001 -0.00052 -0.00875 106 2S 0.00029 0.00000 0.00003 -0.00805 -0.02613 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00002 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00008 125 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 127 3S 0.00000 0.00000 0.00000 0.00002 0.00031 128 3PX 0.00000 0.00000 0.00000 0.00001 0.00085 129 3PY -0.00001 0.00000 0.00000 -0.00003 -0.00059 130 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 139 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00046 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00016 142 3S 0.00000 0.00000 0.00000 -0.00045 -0.00210 143 3PX 0.00001 0.00000 0.00000 -0.00048 -0.00172 144 3PY 0.00000 0.00000 0.00000 -0.00014 -0.00058 145 3PZ 0.00000 0.00000 0.00000 0.00009 0.00049 146 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 155 2S 0.00000 0.00001 0.00000 -0.00002 -0.00048 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00064 157 2S 0.00000 0.00000 0.00000 0.00081 0.00646 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00005 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00014 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21519 102 2S 0.11332 0.15964 103 13 H 1S -0.00052 -0.00805 0.21677 104 2S -0.00875 -0.02613 0.11803 0.17241 105 14 H 1S -0.00005 -0.00190 0.00000 0.00043 0.21519 106 2S -0.00190 -0.00682 0.00037 0.00391 0.11332 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00002 0.00000 -0.00009 0.00000 124 2PX 0.00000 0.00011 -0.00001 -0.00046 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00001 0.00000 0.00016 0.00000 127 3S 0.00001 0.00046 -0.00045 -0.00210 0.00000 128 3PX 0.00003 0.00124 -0.00048 -0.00172 0.00000 129 3PY 0.00000 0.00011 -0.00014 -0.00058 0.00000 130 3PZ 0.00000 0.00012 0.00009 0.00049 0.00000 131 4XX 0.00000 0.00000 0.00000 -0.00004 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00002 0.00000 139 2PX 0.00000 0.00001 0.00000 0.00008 0.00000 140 2PY 0.00000 0.00000 0.00000 -0.00003 0.00000 141 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 142 3S 0.00000 0.00004 0.00002 0.00031 0.00001 143 3PX 0.00000 0.00029 0.00001 0.00085 0.00003 144 3PY 0.00000 0.00001 -0.00003 -0.00059 0.00000 145 3PZ 0.00000 0.00002 0.00000 -0.00014 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00064 0.00000 155 2S -0.00001 -0.00027 0.00081 0.00646 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 157 2S 0.00000 0.00001 -0.00002 -0.00048 -0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00005 0.00000 181 3PX 0.00000 -0.00002 0.00000 0.00014 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.15964 107 15 C 1S 0.00000 2.04988 108 2S 0.00000 -0.01438 0.34507 109 2PX 0.00000 0.00000 0.00000 0.38986 110 2PY 0.00000 0.00000 0.00000 0.00000 0.29480 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.02752 0.21128 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.07399 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.04064 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00134 -0.00129 0.00000 0.00000 117 4YY 0.00000 -0.00104 -0.00714 0.00000 0.00000 118 4ZZ 0.00000 -0.00144 0.00069 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00017 -0.00050 -0.00005 124 2PX 0.00001 0.00000 -0.00052 -0.00057 -0.00033 125 2PY 0.00000 0.00000 -0.00020 -0.00023 -0.00001 126 2PZ 0.00000 0.00000 0.00001 -0.00040 -0.00024 127 3S 0.00004 0.00007 -0.00077 -0.00350 0.00049 128 3PX 0.00029 0.00024 -0.00343 -0.00246 -0.00178 129 3PY 0.00001 0.00007 -0.00115 -0.00024 -0.00087 130 3PZ 0.00002 -0.00002 0.00097 -0.00079 -0.00083 131 4XX 0.00000 0.00000 0.00004 0.00014 0.00003 132 4YY 0.00000 0.00000 -0.00001 -0.00003 0.00000 133 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00001 134 4XY 0.00000 0.00000 0.00002 0.00007 0.00000 135 4XZ 0.00000 0.00000 0.00001 0.00008 -0.00001 136 4YZ 0.00000 0.00000 0.00002 0.00005 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 -0.00017 -0.00050 -0.00005 139 2PX 0.00011 0.00000 -0.00052 -0.00057 -0.00033 140 2PY 0.00000 0.00000 -0.00020 -0.00023 -0.00001 141 2PZ 0.00001 0.00000 0.00001 -0.00040 -0.00024 142 3S 0.00046 0.00007 -0.00077 -0.00349 0.00049 143 3PX 0.00124 0.00024 -0.00343 -0.00246 -0.00178 144 3PY 0.00011 0.00007 -0.00115 -0.00025 -0.00087 145 3PZ 0.00012 -0.00002 0.00097 -0.00079 -0.00083 146 4XX 0.00000 0.00000 0.00004 0.00014 0.00003 147 4YY 0.00000 0.00000 -0.00001 -0.00003 0.00000 148 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00001 149 4XY 0.00000 0.00000 0.00002 0.00007 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00008 -0.00001 151 4YZ 0.00000 0.00000 0.00002 0.00005 0.00000 152 18 H 1S 0.00000 -0.00195 0.03454 0.00454 0.00000 153 2S 0.00000 -0.00120 0.01835 0.00139 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00000 0.00019 0.00031 0.00014 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00027 0.00000 0.00019 0.00031 0.00014 158 21 H 1S 0.00000 -0.00180 0.03145 0.06340 0.00000 159 2S 0.00000 -0.00075 0.01102 0.03857 0.00000 160 22 O 1S 0.00000 0.00000 -0.00002 -0.00021 -0.00042 161 2S 0.00000 -0.00001 0.00026 0.00431 0.00844 162 2PX 0.00000 -0.00009 0.00486 0.00281 0.01807 163 2PY 0.00000 -0.00022 0.01278 0.01956 0.02363 164 2PZ 0.00000 -0.00001 0.00044 0.00091 0.00240 165 3S 0.00000 0.00079 -0.01391 0.00530 0.00749 166 3PX -0.00002 -0.00067 0.00715 -0.00184 0.01887 167 3PY 0.00000 -0.00307 0.03007 0.02630 0.01949 168 3PZ 0.00000 -0.00002 -0.00003 0.00031 0.00195 169 4XX 0.00000 -0.00001 0.00015 -0.00040 -0.00013 170 4YY 0.00000 -0.00016 0.00282 0.00333 0.00188 171 4ZZ 0.00000 0.00000 -0.00022 -0.00025 -0.00030 172 4XY 0.00000 -0.00013 0.00151 0.00008 0.00119 173 4XZ 0.00000 0.00000 0.00003 -0.00002 -0.00003 174 4YZ 0.00000 -0.00001 0.00013 0.00010 -0.00003 175 23 O 1S 0.00000 0.00000 -0.00002 -0.00021 -0.00042 176 2S 0.00000 -0.00001 0.00026 0.00431 0.00845 177 2PX 0.00000 -0.00009 0.00487 0.00281 0.01808 178 2PY 0.00000 -0.00022 0.01278 0.01957 0.02363 179 2PZ 0.00000 -0.00001 0.00044 0.00092 0.00240 180 3S 0.00000 0.00079 -0.01391 0.00530 0.00750 181 3PX 0.00000 -0.00067 0.00715 -0.00184 0.01888 182 3PY 0.00000 -0.00307 0.03008 0.02631 0.01947 183 3PZ 0.00000 -0.00002 -0.00002 0.00031 0.00195 184 4XX 0.00000 -0.00001 0.00016 -0.00040 -0.00013 185 4YY 0.00000 -0.00016 0.00282 0.00333 0.00188 186 4ZZ 0.00000 0.00000 -0.00022 -0.00025 -0.00030 187 4XY 0.00000 -0.00013 0.00151 0.00008 0.00119 188 4XZ 0.00000 0.00000 0.00003 -0.00002 -0.00003 189 4YZ 0.00000 -0.00001 0.00013 0.00010 -0.00003 111 112 113 114 115 111 2PZ 0.46077 112 3S 0.00000 0.23163 113 3PX 0.00000 0.00000 0.05547 114 3PY 0.00000 0.00000 0.00000 0.02778 115 3PZ 0.09176 0.00000 0.00000 0.00000 0.06560 116 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00789 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00298 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00010 0.00029 0.00003 0.00009 123 2S -0.00019 -0.00108 -0.00351 -0.00050 -0.00101 124 2PX -0.00046 -0.00375 0.00031 -0.00201 -0.00139 125 2PY -0.00005 -0.00142 -0.00101 -0.00009 -0.00016 126 2PZ 0.00001 -0.00004 -0.00346 -0.00105 0.00004 127 3S -0.00159 0.00113 -0.00871 0.00058 -0.00128 128 3PX -0.00220 -0.00718 0.00157 -0.00176 -0.00325 129 3PY 0.00017 -0.00271 0.00029 0.00005 -0.00026 130 3PZ 0.00003 0.00296 -0.00415 -0.00046 -0.00045 131 4XX 0.00005 0.00005 0.00006 -0.00002 0.00043 132 4YY -0.00001 -0.00010 -0.00021 0.00003 -0.00006 133 4ZZ 0.00001 0.00006 0.00050 -0.00001 -0.00011 134 4XY 0.00002 0.00006 0.00013 -0.00008 0.00001 135 4XZ 0.00002 -0.00004 0.00005 -0.00009 0.00000 136 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00000 137 17 C 1S 0.00000 0.00010 0.00029 0.00003 0.00009 138 2S -0.00019 -0.00108 -0.00351 -0.00050 -0.00101 139 2PX -0.00046 -0.00375 0.00031 -0.00201 -0.00139 140 2PY -0.00005 -0.00142 -0.00101 -0.00009 -0.00016 141 2PZ 0.00001 -0.00004 -0.00346 -0.00105 0.00004 142 3S -0.00159 0.00114 -0.00871 0.00058 -0.00128 143 3PX -0.00220 -0.00718 0.00157 -0.00176 -0.00325 144 3PY 0.00017 -0.00271 0.00029 0.00005 -0.00026 145 3PZ 0.00003 0.00295 -0.00415 -0.00046 -0.00045 146 4XX 0.00005 0.00005 0.00006 -0.00002 0.00043 147 4YY -0.00001 -0.00010 -0.00021 0.00003 -0.00006 148 4ZZ 0.00001 0.00006 0.00050 -0.00001 -0.00011 149 4XY 0.00002 0.00006 0.00013 -0.00008 0.00001 150 4XZ 0.00002 -0.00004 0.00005 -0.00009 0.00000 151 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00000 152 18 H 1S 0.09807 0.03951 0.00467 0.00000 0.04425 153 2S 0.05857 0.02205 0.00354 0.00000 0.03578 154 19 H 1S 0.00000 0.00014 0.00027 0.00014 -0.00003 155 2S 0.00020 0.00130 0.00224 0.00069 -0.00005 156 20 H 1S 0.00000 0.00014 0.00027 0.00014 -0.00003 157 2S 0.00020 0.00130 0.00224 0.00069 -0.00005 158 21 H 1S 0.03575 0.04237 0.02809 0.00000 0.01376 159 2S 0.02497 0.02202 0.01753 0.00000 0.00992 160 22 O 1S -0.00003 0.00108 0.00011 -0.00016 0.00004 161 2S 0.00060 -0.01635 -0.00140 0.00079 -0.00043 162 2PX 0.00094 0.00313 -0.00042 0.00863 0.00129 163 2PY 0.00263 0.01024 0.00692 0.00069 0.00104 164 2PZ -0.00034 0.00013 0.00126 0.00080 0.00483 165 3S 0.00095 -0.06101 -0.00428 -0.00381 -0.00150 166 3PX 0.00034 0.00328 -0.00003 0.01218 0.00206 167 3PY 0.00328 0.02318 0.01059 -0.00008 0.00148 168 3PZ -0.00369 -0.00068 0.00205 0.00063 0.01140 169 4XX 0.00004 0.00066 -0.00054 0.00009 -0.00001 170 4YY 0.00040 0.00293 0.00137 0.00025 0.00022 171 4ZZ 0.00005 -0.00014 -0.00020 -0.00002 -0.00005 172 4XY 0.00022 0.00051 0.00003 0.00008 0.00007 173 4XZ 0.00046 -0.00001 0.00001 -0.00003 0.00021 174 4YZ 0.00065 0.00005 0.00004 0.00001 0.00047 175 23 O 1S -0.00003 0.00108 0.00011 -0.00016 0.00004 176 2S 0.00060 -0.01635 -0.00140 0.00079 -0.00043 177 2PX 0.00094 0.00313 -0.00042 0.00863 0.00129 178 2PY 0.00263 0.01024 0.00692 0.00069 0.00104 179 2PZ -0.00034 0.00013 0.00126 0.00080 0.00483 180 3S 0.00095 -0.06101 -0.00428 -0.00381 -0.00150 181 3PX 0.00034 0.00328 -0.00003 0.01217 0.00206 182 3PY 0.00329 0.02318 0.01059 -0.00008 0.00147 183 3PZ -0.00369 -0.00068 0.00205 0.00063 0.01140 184 4XX 0.00004 0.00066 -0.00054 0.00009 -0.00001 185 4YY 0.00040 0.00293 0.00137 0.00025 0.00022 186 4ZZ 0.00005 -0.00014 -0.00020 -0.00002 -0.00005 187 4XY 0.00022 0.00051 0.00003 0.00008 0.00007 188 4XZ 0.00046 -0.00001 0.00001 -0.00003 0.00021 189 4YZ 0.00065 0.00005 0.00004 0.00001 0.00047 116 117 118 119 120 116 4XX 0.00243 117 4YY -0.00038 0.00355 118 4ZZ -0.00021 -0.00054 0.00259 119 4XY 0.00000 0.00000 0.00000 0.00351 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00234 121 4YZ 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 0.00003 -0.00002 0.00002 0.00001 0.00002 124 2PX 0.00016 -0.00007 0.00010 0.00001 0.00013 125 2PY -0.00002 0.00000 -0.00001 0.00000 0.00001 126 2PZ 0.00008 -0.00003 0.00001 0.00002 0.00003 127 3S -0.00025 -0.00017 0.00033 0.00002 0.00006 128 3PX 0.00049 -0.00061 0.00059 -0.00015 0.00008 129 3PY 0.00008 0.00004 -0.00007 -0.00008 -0.00003 130 3PZ 0.00008 -0.00019 0.00004 -0.00007 0.00001 131 4XX -0.00001 0.00000 0.00000 0.00000 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00002 0.00000 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00003 -0.00002 0.00002 0.00001 0.00002 139 2PX 0.00016 -0.00007 0.00010 0.00001 0.00013 140 2PY -0.00002 0.00000 -0.00001 0.00000 0.00001 141 2PZ 0.00008 -0.00003 0.00001 0.00002 0.00003 142 3S -0.00025 -0.00017 0.00033 0.00002 0.00006 143 3PX 0.00049 -0.00061 0.00059 -0.00015 0.00008 144 3PY 0.00008 0.00004 -0.00007 -0.00008 -0.00003 145 3PZ 0.00008 -0.00019 0.00004 -0.00007 0.00001 146 4XX -0.00001 0.00000 0.00000 0.00000 0.00002 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00002 0.00000 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00138 -0.00137 0.00798 0.00000 0.00139 153 2S -0.00403 -0.00220 0.00713 0.00000 0.00042 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00003 0.00000 -0.00003 0.00000 -0.00002 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00003 0.00000 -0.00003 0.00000 -0.00002 158 21 H 1S 0.00399 -0.00149 -0.00043 0.00000 0.00467 159 2S 0.00633 -0.00355 -0.00222 0.00000 0.00132 160 22 O 1S 0.00001 -0.00008 0.00000 -0.00009 0.00000 161 2S -0.00014 0.00203 -0.00023 0.00192 0.00007 162 2PX -0.00045 0.00293 -0.00012 0.00030 0.00014 163 2PY 0.00103 -0.00052 -0.00029 0.00429 0.00043 164 2PZ 0.00029 0.00022 0.00016 0.00062 0.00060 165 3S -0.00103 0.00608 -0.00190 0.00162 -0.00005 166 3PX -0.00174 0.00421 -0.00015 0.00001 -0.00003 167 3PY 0.00219 -0.00089 -0.00117 0.00175 0.00027 168 3PZ 0.00082 0.00016 -0.00027 0.00038 0.00127 169 4XX 0.00001 -0.00014 0.00002 0.00000 -0.00001 170 4YY 0.00016 -0.00006 -0.00006 0.00028 0.00007 171 4ZZ -0.00004 -0.00004 0.00004 -0.00007 -0.00001 172 4XY -0.00006 0.00019 -0.00002 0.00001 0.00000 173 4XZ 0.00000 -0.00003 -0.00001 0.00001 -0.00001 174 4YZ 0.00000 0.00002 0.00001 0.00001 0.00007 175 23 O 1S 0.00001 -0.00008 0.00000 -0.00009 0.00000 176 2S -0.00014 0.00203 -0.00023 0.00192 0.00007 177 2PX -0.00045 0.00293 -0.00012 0.00030 0.00014 178 2PY 0.00103 -0.00052 -0.00029 0.00429 0.00043 179 2PZ 0.00029 0.00022 0.00016 0.00062 0.00060 180 3S -0.00103 0.00608 -0.00190 0.00162 -0.00005 181 3PX -0.00174 0.00421 -0.00015 0.00001 -0.00003 182 3PY 0.00220 -0.00090 -0.00117 0.00175 0.00027 183 3PZ 0.00082 0.00016 -0.00027 0.00038 0.00127 184 4XX 0.00001 -0.00014 0.00002 0.00000 -0.00001 185 4YY 0.00016 -0.00006 -0.00006 0.00028 0.00007 186 4ZZ -0.00004 -0.00004 0.00004 -0.00007 -0.00001 187 4XY -0.00006 0.00019 -0.00002 0.00001 0.00000 188 4XZ 0.00000 -0.00003 -0.00001 0.00001 -0.00001 189 4YZ 0.00000 0.00002 0.00001 0.00001 0.00007 121 122 123 124 125 121 4YZ 0.00183 122 16 C 1S 0.00000 2.05261 123 2S 0.00000 -0.01388 0.33257 124 2PX 0.00006 0.00000 0.00000 0.35372 125 2PY 0.00000 0.00000 0.00000 0.00000 0.42805 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00002 -0.03169 0.22154 0.00000 0.00000 128 3PX 0.00010 0.00000 0.00000 0.10359 0.00000 129 3PY -0.00002 0.00000 0.00000 0.00000 0.06761 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00001 -0.00098 -0.00823 0.00000 0.00000 132 4YY 0.00000 -0.00136 -0.00089 0.00000 0.00000 133 4ZZ 0.00000 -0.00119 -0.00395 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 C 1S 0.00000 0.00000 -0.00066 0.00000 -0.00298 138 2S 0.00000 -0.00066 0.01406 0.00000 0.04390 139 2PX 0.00006 0.00000 0.00000 0.01689 0.00000 140 2PY 0.00000 -0.00298 0.04391 0.00000 0.10306 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00002 0.00022 0.00850 0.00000 0.03419 143 3PX 0.00010 0.00000 0.00000 0.02496 0.00000 144 3PY -0.00002 -0.00027 0.01059 0.00000 0.01765 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 0.00000 -0.00058 0.00000 -0.00161 147 4YY 0.00000 -0.00028 0.00372 0.00000 0.00305 148 4ZZ 0.00000 0.00000 -0.00072 0.00000 -0.00139 149 4XY 0.00000 0.00000 0.00000 0.00216 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00018 0.00049 0.00002 154 19 H 1S 0.00000 -0.00228 0.03690 0.00793 0.03847 155 2S -0.00001 -0.00156 0.01878 0.00288 0.02290 156 20 H 1S 0.00000 0.00000 -0.00021 -0.00002 -0.00048 157 2S -0.00001 0.00025 -0.00404 -0.00034 -0.00663 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00004 0.00100 0.00005 160 22 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 161 2S 0.00020 0.00000 -0.00003 -0.00003 -0.00007 162 2PX 0.00065 0.00000 -0.00004 0.00007 -0.00016 163 2PY 0.00050 0.00000 -0.00017 -0.00008 -0.00034 164 2PZ 0.00100 0.00000 0.00001 -0.00008 -0.00013 165 3S 0.00003 -0.00001 -0.00011 -0.00115 0.00120 166 3PX 0.00045 0.00003 -0.00090 0.00052 -0.00165 167 3PY 0.00018 0.00012 -0.00335 -0.00153 -0.00361 168 3PZ 0.00210 -0.00001 0.00029 -0.00155 -0.00159 169 4XX -0.00002 0.00000 0.00000 -0.00001 -0.00004 170 4YY 0.00003 0.00000 -0.00003 -0.00001 -0.00006 171 4ZZ -0.00001 0.00000 0.00000 0.00002 -0.00002 172 4XY 0.00005 0.00000 0.00002 0.00002 0.00012 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 174 4YZ 0.00011 0.00000 0.00001 0.00001 0.00006 175 23 O 1S -0.00001 0.00000 -0.00007 -0.00042 -0.00007 176 2S 0.00020 -0.00002 0.00123 0.00793 0.00179 177 2PX 0.00065 -0.00023 0.01163 0.01475 0.00636 178 2PY 0.00050 -0.00005 0.00233 0.00492 -0.00073 179 2PZ 0.00100 -0.00013 0.00564 0.02017 0.00360 180 3S 0.00003 0.00037 -0.00405 0.00778 -0.00265 181 3PX 0.00046 -0.00205 0.02125 0.00871 0.00721 182 3PY 0.00018 -0.00079 0.00710 0.00656 -0.00457 183 3PZ 0.00210 -0.00126 0.01051 0.02146 0.00438 184 4XX -0.00002 -0.00006 0.00082 -0.00105 0.00079 185 4YY 0.00003 -0.00001 0.00013 0.00047 0.00000 186 4ZZ -0.00001 -0.00002 0.00024 0.00135 0.00049 187 4XY 0.00005 -0.00007 0.00080 0.00074 0.00022 188 4XZ 0.00000 -0.00016 0.00148 0.00068 0.00040 189 4YZ 0.00011 -0.00005 0.00045 0.00134 0.00014 126 127 128 129 130 126 2PZ 0.37248 127 3S 0.00000 0.29974 128 3PX 0.00000 0.00000 0.12476 129 3PY 0.00000 0.00000 0.00000 0.05431 130 3PZ 0.08661 0.00000 0.00000 0.00000 0.08173 131 4XX 0.00000 -0.00569 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00315 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 C 1S 0.00000 0.00022 0.00000 -0.00027 0.00000 138 2S 0.00000 0.00850 0.00000 0.01058 0.00000 139 2PX 0.00000 0.00000 0.02495 0.00000 0.00000 140 2PY 0.00000 0.03420 0.00000 0.01765 0.00000 141 2PZ 0.01345 0.00000 0.00000 0.00000 0.02000 142 3S 0.00000 -0.02068 0.00000 -0.00417 0.00000 143 3PX 0.00000 0.00000 0.03517 0.00000 0.00000 144 3PY 0.00000 -0.00416 0.00000 0.00160 0.00000 145 3PZ 0.02000 0.00000 0.00000 0.00000 0.02758 146 4XX 0.00000 -0.00086 0.00000 -0.00173 0.00000 147 4YY 0.00000 0.00373 0.00000 0.00134 0.00000 148 4ZZ 0.00000 -0.00221 0.00000 -0.00081 0.00000 149 4XY 0.00000 0.00000 0.00129 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00225 0.00000 0.00000 0.00000 0.00098 152 18 H 1S 0.00000 0.00021 0.00022 -0.00007 0.00011 153 2S 0.00017 0.00178 0.00191 -0.00023 0.00034 154 19 H 1S 0.05132 0.05109 0.00330 0.01136 0.02349 155 2S 0.03190 0.03021 -0.00080 0.00771 0.02377 156 20 H 1S 0.00001 -0.00438 -0.00015 -0.00396 0.00001 157 2S -0.00022 -0.01601 -0.00044 -0.00968 0.00022 158 21 H 1S 0.00000 -0.00005 0.00032 0.00004 0.00001 159 2S -0.00012 -0.00222 0.00603 0.00084 -0.00068 160 22 O 1S 0.00000 -0.00013 0.00000 -0.00014 -0.00001 161 2S -0.00003 0.00200 0.00009 0.00147 0.00035 162 2PX -0.00005 -0.00074 0.00019 -0.00020 -0.00007 163 2PY -0.00005 -0.00427 0.00105 -0.00423 0.00087 164 2PZ 0.00003 0.00027 -0.00124 -0.00151 -0.00029 165 3S -0.00084 0.01262 -0.00127 0.00962 -0.00038 166 3PX -0.00102 -0.00357 -0.00142 0.00008 -0.00098 167 3PY -0.00042 -0.01641 0.00199 -0.01059 0.00302 168 3PZ -0.00018 0.00197 -0.00483 -0.00484 -0.00247 169 4XX 0.00002 0.00004 -0.00009 -0.00019 0.00016 170 4YY 0.00001 -0.00062 0.00005 -0.00056 0.00015 171 4ZZ 0.00000 -0.00011 0.00011 -0.00017 -0.00006 172 4XY 0.00000 0.00000 0.00001 0.00010 0.00000 173 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 174 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 175 23 O 1S -0.00030 0.00133 0.00029 -0.00027 0.00045 176 2S 0.00540 -0.02020 -0.00428 0.00287 -0.00588 177 2PX 0.01937 0.00349 0.00051 0.00069 0.00347 178 2PY 0.00370 0.00289 -0.00129 0.00461 0.00029 179 2PZ 0.00309 0.00685 0.00777 0.00155 -0.00120 180 3S 0.00959 -0.06295 -0.01157 0.00244 -0.01076 181 3PX 0.01956 0.00095 -0.00193 -0.00011 0.00195 182 3PY 0.00651 0.00839 -0.00310 0.01105 0.00115 183 3PZ -0.00173 0.01610 0.00886 0.00298 -0.00697 184 4XX 0.00109 0.00153 -0.00127 0.00052 0.00103 185 4YY 0.00044 0.00058 -0.00036 -0.00023 0.00029 186 4ZZ -0.00045 0.00101 0.00207 0.00016 -0.00055 187 4XY 0.00104 0.00017 0.00001 0.00020 0.00006 188 4XZ 0.00008 0.00042 0.00000 0.00004 0.00005 189 4YZ 0.00010 0.00017 0.00020 0.00012 0.00001 131 132 133 134 135 131 4XX 0.00257 132 4YY -0.00022 0.00122 133 4ZZ -0.00017 -0.00012 0.00177 134 4XY 0.00000 0.00000 0.00000 0.00157 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 -0.00028 0.00000 0.00000 0.00000 138 2S -0.00058 0.00372 -0.00072 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00216 0.00000 140 2PY -0.00161 0.00305 -0.00139 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00086 0.00373 -0.00221 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00129 0.00000 144 3PY -0.00173 0.00134 -0.00081 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00004 -0.00004 0.00000 0.00000 0.00000 147 4YY -0.00004 -0.00006 -0.00004 0.00000 0.00000 148 4ZZ 0.00000 -0.00004 0.00005 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00004 0.00001 -0.00007 -0.00001 -0.00002 154 19 H 1S -0.00138 -0.00041 0.00209 0.00064 0.00044 155 2S -0.00261 -0.00056 0.00337 0.00014 0.00008 156 20 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 157 2S 0.00021 -0.00032 0.00033 0.00001 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00023 0.00000 0.00009 0.00002 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 165 3S -0.00004 0.00013 -0.00001 -0.00002 -0.00004 166 3PX -0.00006 0.00010 0.00010 0.00006 0.00000 167 3PY -0.00001 0.00038 -0.00004 0.00008 -0.00004 168 3PZ 0.00005 0.00007 -0.00003 0.00006 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 175 23 O 1S -0.00004 0.00000 -0.00001 -0.00005 -0.00009 176 2S 0.00111 -0.00019 0.00021 0.00087 0.00166 177 2PX -0.00088 -0.00052 0.00162 0.00035 0.00279 178 2PY 0.00079 0.00017 0.00032 0.00028 0.00123 179 2PZ 0.00394 -0.00025 -0.00069 0.00138 0.00027 180 3S 0.00123 -0.00005 0.00061 0.00101 0.00119 181 3PX -0.00176 -0.00162 0.00391 -0.00001 0.00080 182 3PY 0.00111 -0.00053 0.00066 0.00077 0.00085 183 3PZ 0.00637 -0.00071 -0.00229 0.00089 -0.00001 184 4XX -0.00004 -0.00001 0.00005 0.00002 0.00001 185 4YY 0.00008 -0.00004 0.00003 0.00002 0.00010 186 4ZZ 0.00009 0.00000 -0.00003 0.00002 -0.00002 187 4XY -0.00006 0.00000 0.00004 0.00000 0.00011 188 4XZ -0.00001 -0.00003 0.00000 0.00003 0.00007 189 4YZ 0.00018 0.00000 -0.00003 -0.00002 0.00002 136 137 138 139 140 136 4YZ 0.00181 137 17 C 1S 0.00000 2.05261 138 2S 0.00000 -0.01388 0.33256 139 2PX 0.00000 0.00000 0.00000 0.35372 140 2PY 0.00000 0.00000 0.00000 0.00000 0.42804 141 2PZ 0.00225 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.03169 0.22155 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.10359 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.06761 145 3PZ 0.00098 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 -0.00098 -0.00823 0.00000 0.00000 147 4YY 0.00000 -0.00136 -0.00089 0.00000 0.00000 148 4ZZ 0.00000 -0.00119 -0.00395 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00018 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00018 0.00049 0.00002 154 19 H 1S 0.00359 0.00000 -0.00021 -0.00002 -0.00048 155 2S 0.00064 0.00025 -0.00404 -0.00034 -0.00663 156 20 H 1S 0.00004 -0.00228 0.03690 0.00792 0.03847 157 2S 0.00022 -0.00156 0.01878 0.00288 0.02289 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 -0.00004 0.00100 0.00005 160 22 O 1S 0.00000 0.00000 -0.00007 -0.00042 -0.00007 161 2S 0.00000 -0.00002 0.00123 0.00793 0.00179 162 2PX 0.00001 -0.00023 0.01163 0.01475 0.00636 163 2PY 0.00001 -0.00005 0.00233 0.00492 -0.00073 164 2PZ 0.00000 -0.00013 0.00564 0.02017 0.00360 165 3S 0.00002 0.00037 -0.00406 0.00777 -0.00266 166 3PX 0.00008 -0.00205 0.02125 0.00871 0.00721 167 3PY 0.00013 -0.00079 0.00710 0.00656 -0.00457 168 3PZ -0.00001 -0.00126 0.01051 0.02146 0.00438 169 4XX 0.00000 -0.00006 0.00082 -0.00105 0.00079 170 4YY 0.00000 -0.00001 0.00013 0.00047 0.00000 171 4ZZ 0.00000 -0.00002 0.00024 0.00135 0.00049 172 4XY 0.00000 -0.00007 0.00080 0.00074 0.00022 173 4XZ 0.00000 -0.00016 0.00148 0.00068 0.00040 174 4YZ 0.00000 -0.00005 0.00045 0.00134 0.00014 175 23 O 1S -0.00003 0.00000 0.00000 0.00000 0.00000 176 2S 0.00057 0.00000 -0.00003 -0.00003 -0.00007 177 2PX 0.00102 0.00000 -0.00004 0.00007 -0.00016 178 2PY 0.00016 0.00000 -0.00017 -0.00008 -0.00034 179 2PZ 0.00003 0.00000 0.00001 -0.00008 -0.00013 180 3S 0.00077 -0.00001 -0.00011 -0.00115 0.00119 181 3PX 0.00057 0.00003 -0.00090 0.00052 -0.00165 182 3PY 0.00048 0.00012 -0.00335 -0.00153 -0.00361 183 3PZ 0.00000 -0.00001 0.00029 -0.00155 -0.00159 184 4XX -0.00002 0.00000 0.00000 -0.00001 -0.00004 185 4YY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 186 4ZZ -0.00001 0.00000 0.00000 0.00002 -0.00002 187 4XY -0.00003 0.00000 0.00002 0.00002 0.00012 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 189 4YZ 0.00000 0.00000 0.00001 0.00001 0.00006 141 142 143 144 145 141 2PZ 0.37248 142 3S 0.00000 0.29977 143 3PX 0.00000 0.00000 0.12477 144 3PY 0.00000 0.00000 0.00000 0.05431 145 3PZ 0.08660 0.00000 0.00000 0.00000 0.08170 146 4XX 0.00000 -0.00569 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00315 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00021 0.00022 -0.00007 0.00011 153 2S 0.00017 0.00178 0.00191 -0.00023 0.00034 154 19 H 1S 0.00001 -0.00438 -0.00015 -0.00396 0.00001 155 2S -0.00022 -0.01600 -0.00044 -0.00968 0.00021 156 20 H 1S 0.05133 0.05109 0.00330 0.01136 0.02349 157 2S 0.03191 0.03020 -0.00080 0.00771 0.02377 158 21 H 1S 0.00000 -0.00005 0.00032 0.00004 0.00001 159 2S -0.00012 -0.00222 0.00603 0.00084 -0.00068 160 22 O 1S -0.00030 0.00133 0.00029 -0.00027 0.00045 161 2S 0.00540 -0.02021 -0.00428 0.00287 -0.00588 162 2PX 0.01937 0.00349 0.00051 0.00069 0.00347 163 2PY 0.00370 0.00289 -0.00129 0.00461 0.00029 164 2PZ 0.00309 0.00685 0.00777 0.00155 -0.00120 165 3S 0.00959 -0.06296 -0.01157 0.00244 -0.01076 166 3PX 0.01956 0.00095 -0.00193 -0.00011 0.00196 167 3PY 0.00651 0.00840 -0.00311 0.01105 0.00115 168 3PZ -0.00174 0.01610 0.00886 0.00299 -0.00697 169 4XX 0.00109 0.00153 -0.00127 0.00052 0.00103 170 4YY 0.00044 0.00058 -0.00036 -0.00023 0.00029 171 4ZZ -0.00045 0.00101 0.00207 0.00016 -0.00055 172 4XY 0.00104 0.00017 0.00001 0.00020 0.00006 173 4XZ 0.00008 0.00042 0.00000 0.00004 0.00005 174 4YZ 0.00010 0.00017 0.00020 0.00012 0.00001 175 23 O 1S 0.00000 -0.00013 0.00000 -0.00014 -0.00001 176 2S -0.00003 0.00200 0.00009 0.00147 0.00034 177 2PX -0.00005 -0.00074 0.00019 -0.00020 -0.00007 178 2PY -0.00005 -0.00427 0.00105 -0.00423 0.00087 179 2PZ 0.00003 0.00027 -0.00124 -0.00151 -0.00029 180 3S -0.00084 0.01262 -0.00127 0.00962 -0.00038 181 3PX -0.00102 -0.00357 -0.00142 0.00009 -0.00098 182 3PY -0.00042 -0.01641 0.00199 -0.01059 0.00303 183 3PZ -0.00018 0.00197 -0.00483 -0.00484 -0.00247 184 4XX 0.00002 0.00004 -0.00009 -0.00019 0.00016 185 4YY 0.00001 -0.00062 0.00005 -0.00056 0.00015 186 4ZZ 0.00000 -0.00011 0.00011 -0.00017 -0.00006 187 4XY 0.00000 0.00000 0.00001 0.00010 0.00000 188 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 189 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 146 147 148 149 150 146 4XX 0.00257 147 4YY -0.00022 0.00122 148 4ZZ -0.00017 -0.00012 0.00177 149 4XY 0.00000 0.00000 0.00000 0.00157 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00004 0.00001 -0.00007 -0.00001 -0.00002 154 19 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 155 2S 0.00021 -0.00032 0.00033 0.00001 0.00001 156 20 H 1S -0.00138 -0.00041 0.00210 0.00064 0.00044 157 2S -0.00261 -0.00056 0.00337 0.00014 0.00008 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00023 0.00000 0.00009 0.00002 0.00001 160 22 O 1S -0.00004 0.00000 -0.00001 -0.00005 -0.00009 161 2S 0.00111 -0.00019 0.00021 0.00087 0.00166 162 2PX -0.00088 -0.00052 0.00162 0.00035 0.00279 163 2PY 0.00079 0.00017 0.00032 0.00028 0.00123 164 2PZ 0.00394 -0.00025 -0.00069 0.00138 0.00027 165 3S 0.00123 -0.00005 0.00061 0.00101 0.00119 166 3PX -0.00176 -0.00162 0.00391 -0.00001 0.00080 167 3PY 0.00111 -0.00053 0.00066 0.00077 0.00085 168 3PZ 0.00637 -0.00071 -0.00229 0.00089 -0.00001 169 4XX -0.00004 -0.00001 0.00005 0.00002 0.00001 170 4YY 0.00008 -0.00004 0.00003 0.00002 0.00010 171 4ZZ 0.00009 0.00000 -0.00003 0.00002 -0.00002 172 4XY -0.00006 0.00000 0.00004 0.00000 0.00011 173 4XZ -0.00001 -0.00003 0.00000 0.00003 0.00007 174 4YZ 0.00018 0.00000 -0.00003 -0.00002 0.00002 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 179 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 180 3S -0.00004 0.00013 -0.00001 -0.00002 -0.00004 181 3PX -0.00006 0.00010 0.00010 0.00006 0.00000 182 3PY -0.00001 0.00038 -0.00004 0.00008 -0.00004 183 3PZ 0.00005 0.00007 -0.00003 0.00006 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 151 152 153 154 155 151 4YZ 0.00181 152 18 H 1S 0.00000 0.22383 153 2S 0.00000 0.11186 0.15541 154 19 H 1S 0.00004 0.00000 -0.00001 0.21512 155 2S 0.00022 -0.00001 -0.00030 0.10465 0.14253 156 20 H 1S 0.00359 0.00000 -0.00001 0.00000 -0.00011 157 2S 0.00064 -0.00001 -0.00030 -0.00011 -0.00002 158 21 H 1S 0.00000 -0.00070 -0.01129 0.00000 0.00002 159 2S -0.00001 -0.01251 -0.04311 0.00002 0.00069 160 22 O 1S -0.00003 0.00000 0.00008 0.00000 0.00000 161 2S 0.00057 -0.00006 -0.00110 0.00000 0.00002 162 2PX 0.00102 0.00000 0.00071 0.00000 0.00009 163 2PY 0.00016 -0.00004 -0.00113 0.00000 0.00014 164 2PZ 0.00003 -0.00019 -0.00456 0.00000 -0.00001 165 3S 0.00077 -0.00220 -0.00661 0.00001 -0.00003 166 3PX 0.00057 0.00066 0.00500 0.00002 0.00085 167 3PY 0.00048 -0.00045 -0.00347 0.00003 0.00113 168 3PZ 0.00000 -0.00419 -0.01723 0.00001 -0.00016 169 4XX -0.00002 0.00001 -0.00005 0.00000 0.00000 170 4YY 0.00001 0.00000 -0.00021 0.00000 0.00002 171 4ZZ -0.00001 0.00005 0.00068 0.00000 0.00000 172 4XY -0.00003 0.00001 0.00002 0.00000 0.00000 173 4XZ 0.00000 0.00006 0.00016 0.00000 0.00000 174 4YZ 0.00000 0.00003 -0.00005 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00008 0.00000 0.00013 176 2S 0.00000 -0.00006 -0.00110 -0.00005 -0.00188 177 2PX 0.00001 0.00000 0.00071 -0.00002 -0.00014 178 2PY 0.00001 -0.00004 -0.00113 -0.00001 -0.00015 179 2PZ 0.00000 -0.00019 -0.00457 -0.00014 -0.00395 180 3S 0.00002 -0.00220 -0.00661 -0.00231 -0.01050 181 3PX 0.00008 0.00066 0.00501 0.00014 0.00252 182 3PY 0.00013 -0.00044 -0.00346 -0.00014 -0.00045 183 3PZ -0.00001 -0.00419 -0.01724 -0.00334 -0.01532 184 4XX 0.00000 0.00001 -0.00005 0.00002 0.00006 185 4YY 0.00000 0.00000 -0.00021 0.00000 0.00015 186 4ZZ 0.00000 0.00005 0.00068 0.00005 0.00026 187 4XY 0.00000 0.00001 0.00002 0.00001 0.00002 188 4XZ 0.00000 0.00006 0.00016 0.00005 0.00006 189 4YZ 0.00000 0.00003 -0.00005 0.00001 0.00004 156 157 158 159 160 156 20 H 1S 0.21513 157 2S 0.10466 0.14255 158 21 H 1S 0.00000 0.00002 0.22402 159 2S 0.00002 0.00069 0.12519 0.21161 160 22 O 1S 0.00000 0.00013 0.00000 0.00001 2.07561 161 2S -0.00005 -0.00188 -0.00004 -0.00042 -0.04155 162 2PX -0.00002 -0.00014 -0.00022 -0.00591 0.00000 163 2PY -0.00001 -0.00015 -0.00003 -0.00110 0.00000 164 2PZ -0.00014 -0.00395 -0.00004 -0.00126 0.00000 165 3S -0.00231 -0.01050 -0.00132 0.00072 -0.04121 166 3PX 0.00014 0.00253 -0.00548 -0.02469 0.00000 167 3PY -0.00014 -0.00045 -0.00051 -0.00359 0.00000 168 3PZ -0.00334 -0.01532 -0.00095 -0.00545 0.00000 169 4XX 0.00002 0.00006 0.00008 0.00050 -0.00054 170 4YY 0.00000 0.00015 0.00000 -0.00032 -0.00042 171 4ZZ 0.00005 0.00026 -0.00001 -0.00031 -0.00043 172 4XY 0.00001 0.00002 0.00002 -0.00016 0.00000 173 4XZ 0.00005 0.00006 0.00001 0.00003 0.00000 174 4YZ 0.00001 0.00004 0.00000 -0.00002 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 176 2S 0.00000 0.00002 -0.00004 -0.00042 0.00000 177 2PX 0.00000 0.00009 -0.00022 -0.00591 0.00000 178 2PY 0.00000 0.00014 -0.00003 -0.00110 0.00000 179 2PZ 0.00000 -0.00001 -0.00004 -0.00126 0.00000 180 3S 0.00001 -0.00002 -0.00132 0.00072 -0.00001 181 3PX 0.00002 0.00085 -0.00548 -0.02470 0.00000 182 3PY 0.00003 0.00113 -0.00051 -0.00359 0.00003 183 3PZ 0.00001 -0.00016 -0.00095 -0.00545 0.00000 184 4XX 0.00000 0.00000 0.00008 0.00050 0.00000 185 4YY 0.00000 0.00002 0.00000 -0.00032 0.00000 186 4ZZ 0.00000 0.00000 -0.00001 -0.00031 0.00000 187 4XY 0.00000 0.00000 0.00002 -0.00016 0.00000 188 4XZ 0.00000 0.00000 0.00001 0.00003 0.00000 189 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 161 162 163 164 165 161 2S 0.50274 162 2PX 0.00000 0.61887 163 2PY 0.00000 0.00000 0.66750 164 2PZ 0.00000 0.00000 0.00000 0.74390 165 3S 0.45393 0.00000 0.00000 0.00000 0.76078 166 3PX 0.00000 0.18659 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21363 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.24768 0.00000 169 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 170 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 171 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00756 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00034 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00010 0.00000 -0.00120 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00034 0.00000 -0.00120 0.00000 0.00559 181 3PX 0.00000 0.00018 0.00000 0.00000 0.00000 182 3PY -0.00069 0.00000 -0.00639 0.00000 -0.00582 183 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00029 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.23552 167 3PY 0.00000 0.27452 168 3PZ 0.00000 0.00000 0.33564 169 4XX 0.00000 0.00000 0.00000 0.00074 170 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 177 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 180 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 181 3PX 0.00197 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02513 0.00000 -0.00010 0.00006 183 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00000 0.00154 173 4XZ 0.00000 0.00000 0.00055 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61889 178 2PY 0.00000 0.00000 0.66754 179 2PZ 0.00000 0.00000 0.00000 0.74388 180 3S 0.45391 0.00000 0.00000 0.00000 0.76070 181 3PX 0.00000 0.18660 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21363 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24767 0.00000 184 4XX -0.00043 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23552 182 3PY 0.00000 0.27452 183 3PZ 0.00000 0.00000 0.33562 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.60226 4 2PY 0.72574 5 2PZ 0.69717 6 3S 0.58679 7 3PX 0.33969 8 3PY 0.24544 9 3PZ 0.24617 10 4XX -0.01606 11 4YY 0.01166 12 4ZZ -0.00554 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 H 1S 0.53316 17 2S 0.34211 18 3 C 1S 1.99196 19 2S 0.70788 20 2PX 0.60696 21 2PY 0.74878 22 2PZ 0.72129 23 3S 0.49775 24 3PX 0.40280 25 3PY 0.20002 26 3PZ 0.21532 27 4XX -0.01975 28 4YY 0.00166 29 4ZZ 0.00313 30 4XY 0.00646 31 4XZ 0.00532 32 4YZ 0.01200 33 4 H 1S 0.53326 34 2S 0.34343 35 5 C 1S 1.99196 36 2S 0.70788 37 2PX 0.60694 38 2PY 0.74878 39 2PZ 0.72130 40 3S 0.49774 41 3PX 0.40280 42 3PY 0.20002 43 3PZ 0.21532 44 4XX -0.01975 45 4YY 0.00166 46 4ZZ 0.00313 47 4XY 0.00646 48 4XZ 0.00532 49 4YZ 0.01200 50 6 H 1S 0.53326 51 2S 0.34343 52 7 C 1S 1.99262 53 2S 0.70375 54 2PX 0.60224 55 2PY 0.72574 56 2PZ 0.69720 57 3S 0.58677 58 3PX 0.33975 59 3PY 0.24541 60 3PZ 0.24616 61 4XX -0.01607 62 4YY 0.01166 63 4ZZ -0.00554 64 4XY 0.00345 65 4XZ 0.00783 66 4YZ 0.00693 67 8 H 1S 0.53316 68 2S 0.34211 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.70886 72 2PY 0.68425 73 2PZ 0.71024 74 3S 0.58576 75 3PX 0.31161 76 3PY 0.27243 77 3PZ 0.30475 78 4XX 0.00442 79 4YY -0.00230 80 4ZZ 0.00462 81 4XY 0.00713 82 4XZ 0.00536 83 4YZ 0.00752 84 10 C 1S 1.99218 85 2S 0.68146 86 2PX 0.70887 87 2PY 0.68425 88 2PZ 0.71024 89 3S 0.58577 90 3PX 0.31163 91 3PY 0.27242 92 3PZ 0.30475 93 4XX 0.00442 94 4YY -0.00230 95 4ZZ 0.00462 96 4XY 0.00713 97 4XZ 0.00535 98 4YZ 0.00752 99 11 H 1S 0.53342 100 2S 0.33923 101 12 H 1S 0.52925 102 2S 0.32172 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.52925 106 2S 0.32172 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67624 110 2PY 0.53365 111 2PZ 0.77489 112 3S 0.44898 113 3PX 0.18872 114 3PY 0.10124 115 3PZ 0.28853 116 4XX 0.00760 117 4YY 0.00403 118 4ZZ 0.01049 119 4XY 0.02514 120 4XZ 0.01636 121 4YZ 0.01269 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60645 125 2PY 0.75457 126 2PZ 0.64389 127 3S 0.48907 128 3PX 0.27380 129 3PY 0.17607 130 3PZ 0.24775 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70367 139 2PX 0.60645 140 2PY 0.75456 141 2PZ 0.64390 142 3S 0.48910 143 3PX 0.27379 144 3PY 0.17608 145 3PZ 0.24774 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00146 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54104 153 2S 0.30637 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.52886 157 2S 0.31109 158 21 H 1S 0.54065 159 2S 0.33337 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90455 163 2PY 0.96625 164 2PZ 1.04403 165 3S 1.01135 166 3PX 0.48629 167 3PY 0.56111 168 3PZ 0.60070 169 4XX 0.00298 170 4YY -0.00142 171 4ZZ -0.00757 172 4XY 0.00877 173 4XZ 0.00463 174 4YZ 0.00583 175 23 O 1S 1.99235 176 2S 0.89848 177 2PX 0.90458 178 2PY 0.96630 179 2PZ 1.04402 180 3S 1.01129 181 3PX 0.48628 182 3PY 0.56110 183 3PZ 0.60067 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00463 189 4YZ 0.00583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996764 0.361730 0.567550 -0.049074 -0.040450 0.005863 2 H 0.361730 0.610147 -0.038391 -0.007911 0.007059 -0.000146 3 C 0.567550 -0.038391 4.863742 0.366954 0.513837 -0.050068 4 H -0.049074 -0.007911 0.366954 0.612017 -0.050065 -0.007056 5 C -0.040450 0.007059 0.513837 -0.050065 4.863665 0.366953 6 H 0.005863 -0.000146 -0.050068 -0.007056 0.366953 0.612022 7 C -0.023077 0.000197 -0.040451 0.005862 0.567587 -0.049075 8 H 0.000197 -0.000003 0.007058 -0.000146 -0.038389 -0.007911 9 C 0.371232 -0.053190 -0.024795 0.005622 -0.030115 -0.000116 10 C -0.035087 0.005215 -0.030118 -0.000116 -0.024796 0.005622 11 H -0.037706 -0.001212 0.003490 -0.000185 0.000899 0.000016 12 H 0.002206 -0.000109 0.001826 -0.000002 -0.005804 -0.000064 13 H 0.001628 -0.000165 0.000899 0.000016 0.003489 -0.000185 14 H -0.034290 -0.000542 -0.005808 -0.000064 0.001828 -0.000002 15 C 0.001063 -0.000074 0.002095 0.000109 0.002094 0.000109 16 C -0.005095 0.000945 -0.027142 0.000247 -0.014272 0.000046 17 C 0.108677 -0.008927 -0.014288 0.000045 -0.027130 0.000247 18 H 0.000222 0.000003 -0.000026 0.000087 -0.000026 0.000087 19 H 0.001567 -0.000045 0.001156 0.000012 -0.000242 -0.000105 20 H -0.025391 0.000006 -0.000240 -0.000105 0.001155 0.000012 21 H -0.000105 0.000000 0.000173 0.000002 0.000173 0.000002 22 O -0.020448 0.000694 0.001623 0.000456 0.002493 -0.000013 23 O -0.000063 -0.000014 0.002497 -0.000013 0.001623 0.000455 7 8 9 10 11 12 1 C -0.023077 0.000197 0.371232 -0.035087 -0.037706 0.002206 2 H 0.000197 -0.000003 -0.053190 0.005215 -0.001212 -0.000109 3 C -0.040451 0.007058 -0.024795 -0.030118 0.003490 0.001826 4 H 0.005862 -0.000146 0.005622 -0.000116 -0.000185 -0.000002 5 C 0.567587 -0.038389 -0.030115 -0.024796 0.000899 -0.005804 6 H -0.049075 -0.007911 -0.000116 0.005622 0.000016 -0.000064 7 C 4.996721 0.361728 -0.035092 0.371253 0.001630 -0.034291 8 H 0.361728 0.610153 0.005215 -0.053193 -0.000165 -0.000542 9 C -0.035092 0.005215 5.075082 0.329147 0.356913 -0.035154 10 C 0.371253 -0.053193 0.329147 5.075062 -0.028746 0.368647 11 H 0.001630 -0.000165 0.356913 -0.028746 0.625235 0.004710 12 H -0.034291 -0.000542 -0.035154 0.368647 0.004710 0.601470 13 H -0.037710 -0.001211 -0.028743 0.356909 -0.011486 -0.043451 14 H 0.002203 -0.000109 0.368644 -0.035152 -0.043447 -0.010680 15 C 0.001062 -0.000074 0.000003 0.000003 -0.000011 0.000000 16 C 0.108652 -0.008923 -0.008677 -0.016321 0.000463 0.002106 17 C -0.005095 0.000944 -0.016340 -0.008673 -0.005286 0.000388 18 H 0.000222 0.000003 -0.000003 -0.000003 -0.000001 0.000000 19 H -0.025384 0.000007 0.000178 -0.002068 -0.000510 -0.000275 20 H 0.001567 -0.000045 -0.002064 0.000177 0.007911 0.000014 21 H -0.000105 0.000000 0.000003 0.000003 0.000001 0.000000 22 O -0.000062 -0.000014 0.000367 0.000171 0.000142 -0.000001 23 O -0.020436 0.000694 0.000172 0.000366 -0.000004 -0.000024 13 14 15 16 17 18 1 C 0.001628 -0.034290 0.001063 -0.005095 0.108677 0.000222 2 H -0.000165 -0.000542 -0.000074 0.000945 -0.008927 0.000003 3 C 0.000899 -0.005808 0.002095 -0.027142 -0.014288 -0.000026 4 H 0.000016 -0.000064 0.000109 0.000247 0.000045 0.000087 5 C 0.003489 0.001828 0.002094 -0.014272 -0.027130 -0.000026 6 H -0.000185 -0.000002 0.000109 0.000046 0.000247 0.000087 7 C -0.037710 0.002203 0.001062 0.108652 -0.005095 0.000222 8 H -0.001211 -0.000109 -0.000074 -0.008923 0.000944 0.000003 9 C -0.028743 0.368644 0.000003 -0.008677 -0.016340 -0.000003 10 C 0.356909 -0.035152 0.000003 -0.016321 -0.008673 -0.000003 11 H -0.011486 -0.043447 -0.000011 0.000463 -0.005286 -0.000001 12 H -0.043451 -0.010680 0.000000 0.002106 0.000388 0.000000 13 H 0.625250 0.004712 -0.000011 -0.005290 0.000463 -0.000001 14 H 0.004712 0.601465 0.000000 0.000388 0.002107 0.000000 15 C -0.000011 0.000000 4.653439 -0.062523 -0.062517 0.370052 16 C -0.005290 0.000388 -0.062523 4.925898 0.511367 0.005091 17 C 0.000463 0.002107 -0.062517 0.511367 4.925926 0.005088 18 H -0.000001 0.000000 0.370052 0.005091 0.005088 0.602969 19 H 0.007914 0.000014 0.005510 0.363409 -0.045556 -0.000315 20 H -0.000511 -0.000275 0.005510 -0.045558 0.363403 -0.000316 21 H 0.000001 0.000000 0.344908 0.005052 0.005054 -0.067617 22 O -0.000004 -0.000024 0.265655 -0.040902 0.232624 -0.034057 23 O 0.000142 -0.000001 0.265697 0.232640 -0.040909 -0.034057 19 20 21 22 23 1 C 0.001567 -0.025391 -0.000105 -0.020448 -0.000063 2 H -0.000045 0.000006 0.000000 0.000694 -0.000014 3 C 0.001156 -0.000240 0.000173 0.001623 0.002497 4 H 0.000012 -0.000105 0.000002 0.000456 -0.000013 5 C -0.000242 0.001155 0.000173 0.002493 0.001623 6 H -0.000105 0.000012 0.000002 -0.000013 0.000455 7 C -0.025384 0.001567 -0.000105 -0.000062 -0.020436 8 H 0.000007 -0.000045 0.000000 -0.000014 0.000694 9 C 0.000178 -0.002064 0.000003 0.000367 0.000172 10 C -0.002068 0.000177 0.000003 0.000171 0.000366 11 H -0.000510 0.007911 0.000001 0.000142 -0.000004 12 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 13 H 0.007914 -0.000511 0.000001 -0.000004 0.000142 14 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 15 C 0.005510 0.005510 0.344908 0.265655 0.265697 16 C 0.363409 -0.045558 0.005052 -0.040902 0.232640 17 C -0.045556 0.363403 0.005054 0.232624 -0.040909 18 H -0.000315 -0.000316 -0.067617 -0.034057 -0.034057 19 H 0.566955 -0.000241 0.000723 0.002094 -0.034865 20 H -0.000241 0.566987 0.000724 -0.034868 0.002095 21 H 0.000723 0.000724 0.686020 -0.050488 -0.050506 22 O 0.002094 -0.034868 -0.050488 8.198961 -0.046042 23 O -0.034865 0.002095 -0.050506 -0.046042 8.198853 Mulliken charges: 1 1 C -0.147912 2 H 0.124732 3 C -0.101574 4 H 0.123308 5 C -0.101564 6 H 0.123308 7 C -0.147908 8 H 0.124726 9 C -0.278290 10 C -0.278302 11 H 0.127349 12 H 0.149028 13 H 0.127346 14 H 0.149030 15 C 0.207898 16 C 0.078399 17 C 0.078387 18 H 0.152595 19 H 0.160068 20 H 0.160053 21 H 0.125982 22 O -0.478359 23 O -0.478300 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023180 3 C 0.021735 5 C 0.021744 7 C -0.023183 9 C -0.001911 10 C -0.001928 15 C 0.486476 16 C 0.238467 17 C 0.238440 22 O -0.478359 23 O -0.478300 APT charges: 1 1 C 0.096366 2 H -0.023334 3 C -0.068082 4 H 0.007998 5 C -0.067979 6 H 0.007994 7 C 0.096310 8 H -0.023345 9 C 0.094286 10 C 0.094289 11 H -0.045907 12 H -0.051907 13 H -0.045910 14 H -0.051910 15 C 0.812975 16 C 0.311493 17 C 0.311448 18 H -0.052680 19 H 0.010266 20 H 0.010257 21 H -0.128418 22 O -0.647054 23 O -0.647156 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073032 3 C -0.060084 5 C -0.059985 7 C 0.072965 9 C -0.003531 10 C -0.003529 15 C 0.631877 16 C 0.321760 17 C 0.321705 22 O -0.647054 23 O -0.647156 Electronic spatial extent (au): = 1485.1759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0005 Z= -1.0847 Tot= 1.0922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5551 YY= -66.3025 ZZ= -62.1438 XY= 0.0009 XZ= -2.8219 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4454 YY= -2.3020 ZZ= 1.8566 XY= 0.0009 XZ= -2.8219 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7767 YYY= -0.0014 ZZZ= -0.8977 XYY= 4.0796 XXY= -0.0022 XXZ= 0.4484 XZZ= -11.0198 YZZ= -0.0009 YYZ= -2.8061 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9228 YYYY= -453.5121 ZZZZ= -374.7993 XXXY= 0.0075 XXXZ= -18.8697 YYYX= 0.0004 YYYZ= 0.0012 ZZZX= -10.3982 ZZZY= -0.0013 XXYY= -281.2267 XXZZ= -255.2254 YYZZ= -134.4970 XXYZ= 0.0021 YYXZ= -1.1841 ZZXY= -0.0001 N-N= 6.491466596056D+02 E-N=-2.463401314981D+03 KE= 4.958692663947D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168144 29.026277 2 O -19.168128 29.026344 3 O -10.286012 15.888299 4 O -10.237374 15.880867 5 O -10.236767 15.892191 6 O -10.185786 15.881676 7 O -10.185616 15.887768 8 O -10.185001 15.891304 9 O -10.184986 15.885114 10 O -10.169181 15.876564 11 O -10.168691 15.886139 12 O -1.102105 2.290427 13 O -1.006387 2.783778 14 O -0.830586 1.393777 15 O -0.761085 1.732922 16 O -0.735995 1.473515 17 O -0.729962 1.511913 18 O -0.641458 1.871401 19 O -0.607831 1.693623 20 O -0.606732 1.508204 21 O -0.585297 1.405904 22 O -0.528799 1.344233 23 O -0.500676 1.235799 24 O -0.494695 0.988459 25 O -0.470843 1.372479 26 O -0.453084 1.129430 27 O -0.451446 1.558147 28 O -0.439893 1.455865 29 O -0.408475 1.373776 30 O -0.397522 1.222904 31 O -0.388479 1.334663 32 O -0.379512 1.738849 33 O -0.362696 1.578514 34 O -0.351213 2.028234 35 O -0.345817 1.372003 36 O -0.328452 2.079626 37 O -0.322518 1.476078 38 O -0.317249 1.376129 39 O -0.274639 1.485924 40 O -0.196487 1.364445 41 O -0.190543 1.731068 42 V -0.004624 1.485890 43 V 0.015422 1.609473 44 V 0.081004 0.915266 45 V 0.109309 1.687669 46 V 0.112676 1.183861 47 V 0.119670 0.934132 48 V 0.130574 1.027796 49 V 0.133826 1.168260 50 V 0.145692 1.769678 51 V 0.154500 1.476518 52 V 0.169650 1.340728 53 V 0.171637 1.166671 54 V 0.175199 1.479896 55 V 0.180013 1.673372 56 V 0.197230 1.280128 57 V 0.203002 1.210255 58 V 0.212538 2.247661 59 V 0.242897 1.377435 60 V 0.243181 1.426349 61 V 0.247890 1.298420 62 V 0.305766 1.659880 63 V 0.317433 1.461584 64 V 0.328643 1.784875 65 V 0.375850 2.420293 66 V 0.435525 1.974872 67 V 0.470786 1.836143 68 V 0.482679 1.849367 69 V 0.487326 1.723364 70 V 0.505748 1.944176 71 V 0.530415 2.086416 72 V 0.534128 2.111164 73 V 0.546830 2.682789 74 V 0.570169 2.010503 75 V 0.573644 2.105240 76 V 0.582492 1.893220 77 V 0.582917 2.332819 78 V 0.605965 2.037558 79 V 0.626458 1.941503 80 V 0.646683 2.544730 81 V 0.651714 2.585695 82 V 0.680283 2.396418 83 V 0.691749 2.207190 84 V 0.725481 2.420016 85 V 0.738151 2.502912 86 V 0.747024 2.102107 87 V 0.763055 2.595630 88 V 0.804859 2.689967 89 V 0.812985 2.493031 90 V 0.824755 2.636660 91 V 0.835671 2.550321 92 V 0.847847 2.544262 93 V 0.849114 2.717472 94 V 0.859168 2.467306 95 V 0.866606 2.758930 96 V 0.882349 2.477372 97 V 0.888054 2.763370 98 V 0.891082 2.716591 99 V 0.897266 2.421009 100 V 0.904024 2.640155 101 V 0.919486 2.646017 102 V 0.950581 2.581717 103 V 0.962267 2.723195 104 V 0.973381 2.502238 105 V 0.985579 2.702915 106 V 1.011311 2.626132 107 V 1.053444 2.443986 108 V 1.076205 2.863208 109 V 1.120350 2.670688 110 V 1.129716 2.448320 111 V 1.140316 2.491303 112 V 1.148162 2.912197 113 V 1.199596 2.731352 114 V 1.202993 2.410045 115 V 1.251535 2.443001 116 V 1.289966 2.616757 117 V 1.314260 3.086620 118 V 1.329369 2.513821 119 V 1.399883 2.550918 120 V 1.415028 2.593729 121 V 1.441380 2.613953 122 V 1.462961 2.614740 123 V 1.486711 2.665925 124 V 1.533120 2.751246 125 V 1.564019 2.815285 126 V 1.584111 2.784697 127 V 1.628969 2.826398 128 V 1.644089 2.794761 129 V 1.679720 2.874795 130 V 1.732474 2.884095 131 V 1.746832 2.873335 132 V 1.759779 3.108750 133 V 1.792224 3.008072 134 V 1.857994 3.081144 135 V 1.870839 3.167718 136 V 1.893878 3.375059 137 V 1.898614 3.265780 138 V 1.944163 3.272756 139 V 1.961290 3.454003 140 V 1.963138 3.440497 141 V 1.988867 3.730866 142 V 2.013235 3.677249 143 V 2.015474 3.676861 144 V 2.023218 3.500537 145 V 2.059357 3.569021 146 V 2.077834 3.498467 147 V 2.098779 3.469564 148 V 2.113543 3.535576 149 V 2.181093 3.674725 150 V 2.183586 3.631270 151 V 2.237888 3.551276 152 V 2.261906 3.625735 153 V 2.278375 3.581404 154 V 2.279669 3.534038 155 V 2.316304 3.724598 156 V 2.318620 3.591494 157 V 2.372418 3.754142 158 V 2.414602 3.847221 159 V 2.448614 3.809483 160 V 2.459900 3.794857 161 V 2.464035 3.874261 162 V 2.482308 3.840053 163 V 2.510900 4.035192 164 V 2.550311 3.953586 165 V 2.590755 4.382633 166 V 2.633645 4.414868 167 V 2.648773 4.252946 168 V 2.674126 4.230540 169 V 2.691905 4.389527 170 V 2.701543 4.314683 171 V 2.754817 4.307052 172 V 2.767475 4.287321 173 V 2.803481 4.638670 174 V 2.888725 4.501845 175 V 2.896820 4.660214 176 V 2.943396 4.756904 177 V 3.132766 4.935538 178 V 3.137581 4.878215 179 V 4.011751 10.923605 180 V 4.124374 10.774110 181 V 4.127731 10.127293 182 V 4.223088 10.317752 183 V 4.288407 10.231948 184 V 4.360772 10.435692 185 V 4.379919 10.329930 186 V 4.448622 10.394609 187 V 4.508996 10.502689 188 V 4.603256 10.567466 189 V 4.870971 11.529733 Total kinetic energy from orbitals= 4.958692663947D+02 Exact polarizability: 113.357 -0.001 96.186 1.773 0.001 95.221 Approx polarizability: 162.473 -0.002 175.996 16.889 0.006 166.123 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 --- -520.9011 -6.4948 -4.6653 -4.4102 -0.0010 -0.0005 Low frequencies --- -0.0004 65.9137 111.4985 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1805681 6.7649778 5.4240647 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 -- -520.9011 65.9030 111.4978 Red. masses -- 7.0565 3.4202 2.2895 Frc consts -- 1.1281 0.0088 0.0168 IR Inten -- 0.5101 0.3419 1.2786 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 2 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 3 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.08 0.00 -0.02 4 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 5 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 6 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 7 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 8 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 9 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 10 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 11 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.07 0.00 0.03 12 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 13 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 14 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 15 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 16 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 17 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 18 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 19 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 20 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 21 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 22 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.8456 162.6119 167.8517 Red. masses -- 4.4026 2.6036 4.6464 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0281 0.0371 1.0938 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 2 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 3 6 0.08 0.04 0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 4 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 5 6 -0.08 0.04 -0.04 0.04 0.09 0.03 0.22 0.00 0.13 6 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 7 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 8 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 9 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 10 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 11 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 12 1 -0.20 -0.18 -0.12 -0.10 -0.18 -0.39 -0.05 0.00 -0.14 13 1 -0.22 0.16 -0.11 -0.41 0.13 -0.09 -0.18 0.00 -0.01 14 1 0.20 -0.18 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 15 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 16 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 17 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 0.08 19 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 20 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 21 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 22 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 23 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 7 8 9 A A A Frequencies -- 232.5475 264.5740 391.1700 Red. masses -- 4.1715 4.1078 3.2722 Frc consts -- 0.1329 0.1694 0.2950 IR Inten -- 0.0747 0.7801 3.5578 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 2 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 3 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 4 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 5 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 6 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 7 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 8 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 9 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 10 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 11 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 12 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 13 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 14 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 15 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 16 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 17 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 18 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 19 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 20 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 21 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 22 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 23 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 10 11 12 A A A Frequencies -- 527.5467 549.2830 582.5931 Red. masses -- 3.2813 5.4809 3.8364 Frc consts -- 0.5380 0.9743 0.7672 IR Inten -- 3.0247 0.0083 1.1290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 2 1 0.04 0.00 0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 3 6 0.23 0.03 0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 4 1 0.52 0.08 0.21 -0.04 0.02 0.31 0.28 -0.01 0.09 5 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.02 6 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 7 6 0.09 -0.02 0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 8 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 9 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 10 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 11 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 12 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 13 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 14 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 15 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 0.20 0.01 0.22 17 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 18 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 19 1 -0.05 -0.05 -0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 20 1 0.05 -0.05 0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 21 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 22 8 -0.03 -0.01 -0.05 0.02 -0.01 0.01 0.04 0.01 0.09 23 8 0.03 -0.01 0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 13 14 15 A A A Frequencies -- 597.3788 700.9881 744.6039 Red. masses -- 5.4914 1.1697 6.5751 Frc consts -- 1.1546 0.3386 2.1478 IR Inten -- 2.4037 19.8521 1.5350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 -0.01 0.00 2 1 -0.08 0.31 0.01 0.40 0.10 0.21 0.17 0.02 0.07 3 6 0.07 0.03 -0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 4 1 0.04 -0.22 -0.08 0.37 0.04 0.18 0.20 0.05 0.09 5 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 6 1 0.04 0.22 -0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 7 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 0.01 0.00 8 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 9 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 10 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 0.01 -0.01 11 1 0.08 -0.04 0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 12 1 -0.09 0.10 0.21 0.00 0.00 0.00 -0.01 0.03 0.06 13 1 0.08 0.04 0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 14 1 -0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 15 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 16 6 0.06 0.02 0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 17 6 0.06 -0.02 0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 18 1 0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 19 1 0.20 0.01 0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 20 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 21 1 0.00 0.00 0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 22 8 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 23 8 0.00 -0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 781.1888 817.5822 818.3830 Red. masses -- 1.1467 1.6051 1.5520 Frc consts -- 0.4123 0.6321 0.6124 IR Inten -- 15.4291 0.8565 26.6762 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 -0.03 0.06 -0.02 0.01 0.00 0.01 2 1 -0.12 0.02 -0.03 0.49 0.14 0.29 0.02 0.00 0.01 3 6 0.04 0.00 0.02 -0.07 -0.04 -0.08 -0.01 0.00 0.03 4 1 -0.27 -0.08 -0.09 0.27 0.01 0.07 -0.14 -0.05 0.00 5 6 0.04 0.00 0.02 0.07 -0.04 0.08 0.01 0.00 -0.03 6 1 -0.27 0.08 -0.09 -0.27 0.01 -0.07 0.14 -0.05 0.00 7 6 0.01 -0.04 0.01 0.03 0.06 0.02 -0.01 0.00 -0.01 8 1 -0.12 -0.02 -0.03 -0.49 0.14 -0.29 -0.02 0.00 -0.01 9 6 0.02 0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 -0.01 10 6 0.02 -0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 0.01 11 1 -0.19 -0.10 0.02 0.10 -0.02 -0.04 -0.06 -0.02 0.00 12 1 0.05 -0.10 -0.20 0.10 -0.01 -0.15 -0.07 -0.02 0.11 13 1 -0.19 0.10 0.02 -0.10 -0.02 0.04 0.06 -0.02 0.00 14 1 0.05 0.10 -0.20 -0.10 -0.01 0.15 0.07 -0.02 -0.11 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 0.01 -0.02 0.00 -0.02 0.04 0.01 -0.12 0.07 0.03 17 6 0.01 0.02 0.00 0.02 0.04 -0.01 0.12 0.07 -0.03 18 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 19 1 -0.38 0.18 -0.34 0.01 0.02 0.05 0.40 -0.20 0.47 20 1 -0.38 -0.18 -0.33 -0.01 0.02 -0.05 -0.40 -0.20 -0.48 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 22 8 0.00 0.01 0.00 0.03 -0.04 -0.02 -0.01 -0.03 0.01 23 8 0.00 -0.01 0.00 -0.03 -0.04 0.02 0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 837.5971 849.3898 866.7704 Red. masses -- 1.9908 1.6202 3.8466 Frc consts -- 0.8229 0.6887 1.7027 IR Inten -- 0.6360 1.7943 11.9635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 2 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 3 6 -0.02 0.01 0.06 -0.04 0.01 0.01 0.04 0.01 0.03 4 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 5 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 6 1 -0.09 0.02 0.05 0.26 0.01 0.19 0.14 -0.01 0.05 7 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 8 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 9 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 10 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 11 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 12 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 13 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 14 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 17 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 1 -0.10 0.06 -0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 20 1 -0.10 -0.06 -0.09 0.17 0.10 0.15 0.31 0.38 0.16 21 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8643 961.4669 961.7341 Red. masses -- 2.1421 1.2951 1.7611 Frc consts -- 1.0819 0.7054 0.9597 IR Inten -- 0.6578 0.1776 0.7979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.01 0.10 0.00 2 1 -0.26 0.11 0.08 0.40 0.09 0.36 0.03 0.11 0.10 3 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 4 1 0.10 -0.23 0.24 -0.32 -0.10 -0.14 -0.52 -0.12 -0.32 5 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.13 -0.04 0.03 6 1 -0.10 -0.23 -0.24 -0.30 0.09 -0.13 0.54 -0.12 0.32 7 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 8 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.06 0.11 -0.12 9 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 -0.07 -0.04 0.01 10 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 11 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 12 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 13 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 14 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.08 0.11 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 16 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 17 6 -0.02 -0.01 0.00 -0.01 0.03 -0.03 0.00 -0.01 0.02 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 20 1 0.05 0.03 0.06 0.08 0.16 0.12 -0.04 -0.01 0.01 21 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1343 1008.1366 1016.8878 Red. masses -- 3.5432 1.7772 5.8227 Frc consts -- 1.9728 1.0642 3.5475 IR Inten -- 62.0407 6.3535 2.2978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.06 0.08 0.02 -0.03 0.02 -0.02 2 1 0.07 -0.03 0.00 -0.51 -0.01 -0.25 0.12 0.05 -0.04 3 6 -0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 0.04 0.03 4 1 -0.01 0.02 0.02 0.33 0.04 0.01 -0.08 0.05 -0.02 5 6 0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 -0.04 0.03 6 1 0.01 0.02 -0.02 -0.33 0.04 -0.01 -0.08 -0.05 -0.02 7 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 -0.03 -0.02 -0.02 8 1 -0.07 -0.03 0.00 0.51 -0.01 0.25 0.11 -0.05 -0.04 9 6 0.03 0.02 -0.01 -0.06 -0.03 0.06 0.02 -0.03 -0.01 10 6 -0.03 0.02 0.01 0.06 -0.03 -0.06 0.02 0.03 -0.01 11 1 -0.02 0.03 0.00 -0.04 0.00 0.07 0.05 -0.09 -0.05 12 1 -0.02 0.03 0.02 0.05 -0.05 -0.05 -0.01 -0.04 0.02 13 1 0.02 0.03 0.00 0.04 0.00 -0.07 0.05 0.09 -0.05 14 1 0.02 0.03 -0.02 -0.05 -0.05 0.05 -0.01 0.04 0.02 15 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 -0.14 16 6 0.05 0.00 -0.08 -0.02 0.02 -0.02 -0.21 0.04 0.18 17 6 -0.05 0.00 0.08 0.02 0.02 0.02 -0.21 -0.04 0.18 18 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 -0.16 19 1 0.38 0.25 -0.15 0.12 -0.01 0.07 -0.22 0.12 0.13 20 1 -0.38 0.25 0.15 -0.12 -0.01 -0.07 -0.22 -0.12 0.13 21 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 -0.20 22 8 -0.06 -0.17 -0.02 -0.01 -0.02 0.00 0.00 -0.18 -0.07 23 8 0.06 -0.17 0.02 0.01 -0.02 0.00 0.00 0.18 -0.07 28 29 30 A A A Frequencies -- 1024.9485 1051.8536 1072.3174 Red. masses -- 2.8538 2.0157 1.8908 Frc consts -- 1.7663 1.3140 1.2810 IR Inten -- 4.6115 5.3947 82.6855 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 2 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 3 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 4 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 5 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 6 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 7 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 8 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 9 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 10 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 11 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 12 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 13 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 14 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 15 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.14 0.00 0.01 16 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 17 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 18 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 19 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 20 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 21 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 22 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 23 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.1267 1111.3738 1163.9919 Red. masses -- 3.0182 1.7462 1.5060 Frc consts -- 2.0747 1.2707 1.2022 IR Inten -- 1.4166 4.7901 9.4932 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 2 1 0.01 -0.01 -0.02 0.19 0.02 -0.24 -0.01 0.00 0.05 3 6 -0.01 0.00 0.01 -0.01 0.10 0.04 0.00 0.00 0.00 4 1 -0.02 -0.02 0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 5 6 0.01 0.00 -0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 6 1 0.02 -0.02 -0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 7 6 -0.01 -0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 8 1 -0.02 -0.01 0.02 0.19 -0.02 -0.24 -0.01 0.00 0.05 9 6 0.00 0.00 -0.02 -0.03 0.11 0.04 0.00 0.00 0.00 10 6 0.00 0.00 0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 11 1 0.03 0.03 -0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 12 1 0.01 -0.03 -0.05 -0.08 -0.24 0.07 -0.01 -0.02 0.01 13 1 -0.03 0.03 0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 14 1 -0.01 -0.03 0.05 -0.08 0.24 0.07 -0.01 0.02 0.01 15 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 0.18 16 6 0.13 0.00 -0.18 0.02 -0.01 -0.01 0.02 0.03 -0.01 17 6 -0.13 0.00 0.18 0.02 0.01 -0.01 0.02 -0.03 -0.01 18 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 19 1 0.60 -0.08 0.08 -0.05 -0.08 0.02 0.08 0.13 -0.07 20 1 -0.60 -0.07 -0.07 -0.05 0.08 0.02 0.08 -0.13 -0.07 21 1 0.00 0.28 0.00 0.03 0.00 -0.02 0.46 0.00 -0.42 22 8 0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 -0.02 -0.04 23 8 -0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6510 1191.3338 1198.7817 Red. masses -- 1.1808 1.1627 1.9725 Frc consts -- 0.9813 0.9723 1.6701 IR Inten -- 65.9137 0.0073 234.8213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 -0.01 0.00 0.00 2 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 0.13 0.01 -0.19 3 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 4 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 -0.03 -0.21 0.13 5 6 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 6 1 -0.06 0.37 0.22 -0.06 0.36 0.21 -0.03 0.21 0.13 7 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 -0.01 0.00 0.00 8 1 0.22 -0.02 -0.34 0.24 -0.05 -0.49 0.13 -0.01 -0.19 9 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 10 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 11 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 -0.05 0.12 0.05 12 1 0.03 0.01 -0.04 -0.04 -0.09 0.02 -0.04 -0.10 0.02 13 1 -0.14 -0.28 0.14 -0.02 -0.07 0.03 -0.05 -0.12 0.05 14 1 0.03 -0.01 -0.04 0.04 -0.09 -0.02 -0.04 0.10 0.02 15 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 -0.06 16 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.06 0.04 -0.06 17 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 18 1 -0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 -0.04 19 1 -0.03 -0.06 0.07 0.03 0.00 0.01 0.36 0.35 -0.20 20 1 -0.03 0.06 0.07 -0.03 0.00 -0.01 0.36 -0.35 -0.20 21 1 0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 0.05 22 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 23 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 0.08 37 38 39 A A A Frequencies -- 1212.6515 1233.9272 1290.5963 Red. masses -- 1.0772 1.1030 1.0922 Frc consts -- 0.9333 0.9895 1.0718 IR Inten -- 0.3241 4.8245 3.6958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.01 -0.03 -0.02 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 0.01 -0.01 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 4 1 0.00 0.01 0.00 0.02 0.17 -0.09 0.01 -0.02 0.01 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 6 1 0.00 0.01 0.00 0.02 -0.17 -0.09 -0.01 -0.02 -0.01 7 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.02 0.00 0.01 8 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 0.01 0.01 9 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.00 -0.03 10 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 0.03 11 1 0.00 0.00 0.00 -0.15 0.22 0.15 -0.09 0.42 0.14 12 1 0.00 0.00 0.00 0.25 0.43 -0.28 -0.16 -0.48 0.15 13 1 0.00 0.00 0.00 -0.15 -0.22 0.15 0.09 0.42 -0.14 14 1 0.00 0.00 0.00 0.25 -0.43 -0.28 0.16 -0.48 -0.15 15 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.01 0.01 17 6 -0.02 0.00 0.03 -0.01 0.00 0.00 0.01 -0.01 -0.01 18 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 19 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 0.03 0.06 -0.04 20 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 -0.03 0.06 0.04 21 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 22 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1304.9926 1324.0267 1370.2937 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5254 9.8446 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 2 1 0.00 0.00 -0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 3 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 4 1 0.00 0.01 -0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 5 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 6 1 0.00 0.01 0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 7 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 8 1 0.00 0.00 0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 9 6 0.00 0.00 -0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 10 6 0.00 0.00 0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 11 1 0.00 0.07 0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 12 1 -0.02 -0.07 0.03 0.13 0.27 -0.13 -0.13 -0.29 0.13 13 1 0.00 0.07 -0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 14 1 0.02 -0.06 -0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 17 6 -0.06 0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.36 -0.46 0.22 0.14 0.07 -0.02 0.01 0.00 0.00 20 1 0.36 -0.46 -0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 21 1 0.00 0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1461 1459.5900 1461.2298 Red. masses -- 1.5824 1.3463 2.8439 Frc consts -- 1.8408 1.6898 3.5776 IR Inten -- 2.7881 5.4369 58.6911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 2 1 0.15 0.05 -0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 3 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 0.09 -0.05 4 1 0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 5 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 6 1 -0.06 0.40 0.25 0.00 0.01 0.01 0.01 0.12 0.08 7 6 0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 0.05 8 1 -0.15 0.05 0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 9 6 0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 10 6 -0.06 -0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 11 1 -0.11 0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 12 1 0.06 0.18 -0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 13 1 0.11 0.23 -0.08 0.01 0.00 0.00 0.02 0.20 -0.10 14 1 -0.06 0.18 0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 16 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 17 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 18 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 19 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.18 20 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 21 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 22 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 23 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 46 47 48 A A A Frequencies -- 1483.5676 1518.1581 1539.0014 Red. masses -- 1.8468 1.0984 1.2156 Frc consts -- 2.3949 1.4916 1.6964 IR Inten -- 9.6781 0.8051 9.8768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 2 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 3 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 4 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 5 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 6 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 7 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 8 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 9 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 10 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 11 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 12 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 13 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 14 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 19 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 20 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 21 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9625 1573.4160 1613.1629 Red. masses -- 2.6750 1.2386 3.8027 Frc consts -- 3.8797 1.8067 5.8305 IR Inten -- 18.6615 1.1403 1.7842 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.09 0.01 0.02 -0.02 -0.08 -0.09 0.21 2 1 -0.03 0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 -0.24 3 6 -0.02 -0.18 0.09 0.00 -0.05 0.02 0.07 0.12 -0.21 4 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 5 6 -0.02 0.18 0.09 0.00 0.05 0.02 -0.07 0.12 0.22 6 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 7 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 0.08 -0.09 -0.21 8 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 0.24 9 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.03 10 6 0.02 0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 0.03 11 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 12 1 -0.06 0.04 0.26 -0.01 0.00 0.06 -0.03 0.05 0.13 13 1 -0.31 0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 14 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 0.03 0.05 -0.13 15 6 0.06 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 0.05 -0.01 -0.01 0.00 0.00 17 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 0.01 0.00 0.00 18 1 -0.39 0.00 -0.13 0.66 0.00 0.19 0.00 0.00 0.00 19 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 0.02 -0.01 0.02 20 1 -0.08 0.05 0.13 -0.04 0.02 0.04 -0.02 -0.01 -0.02 21 1 -0.24 0.00 0.36 0.38 0.00 -0.57 0.00 0.00 0.00 22 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6404 3016.5051 3032.3325 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5605 5.6902 5.7451 IR Inten -- 203.6890 36.2132 76.4974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 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 0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 10 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 11 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.15 -0.42 12 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 13 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.16 -0.42 14 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.16 0.14 15 6 -0.07 0.00 -0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4237 3058.2891 3111.6192 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2509 IR Inten -- 3.7224 54.7695 40.9479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 10 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 11 1 0.11 -0.21 0.54 0.10 -0.19 0.49 0.00 0.00 0.00 12 1 -0.36 0.13 -0.09 0.42 -0.15 0.10 0.00 0.00 0.00 13 1 -0.11 -0.20 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 14 1 0.36 0.13 0.08 0.42 0.15 0.10 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3596 3163.3354 3182.8202 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5120 IR Inten -- 18.0160 2.4039 29.6691 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 2 1 -0.09 0.62 -0.03 -0.09 0.67 -0.03 0.04 -0.31 0.02 3 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 4 1 0.13 -0.16 -0.24 0.08 -0.11 -0.16 0.26 -0.31 -0.49 5 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 6 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 -0.26 -0.31 0.49 7 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 8 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 12 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 14 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3198.6524 3240.2101 3259.5941 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9027 IR Inten -- 25.2812 0.3595 8.2323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.21 0.43 0.51 -0.20 0.44 0.51 20 1 0.00 0.00 0.00 0.21 0.43 -0.52 -0.20 -0.44 0.51 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.850871806.470181945.99638 X 0.99964 0.00000 -0.02682 Y 0.00000 1.00000 0.00000 Z 0.02682 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95350 0.99904 0.92741 1 imaginary frequencies ignored. Zero-point vibrational energy 507889.0 (Joules/Mol) 121.38839 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.82 160.42 189.70 233.96 241.50 (Kelvin) 334.58 380.66 562.81 759.02 790.29 838.22 859.49 1008.56 1071.32 1123.96 1176.32 1177.47 1205.11 1222.08 1247.09 1332.11 1383.33 1383.72 1398.68 1450.48 1463.07 1474.67 1513.38 1542.82 1554.06 1599.02 1674.72 1708.76 1714.06 1724.78 1744.73 1775.34 1856.88 1877.59 1904.98 1971.54 2021.69 2100.02 2102.38 2134.52 2184.29 2214.28 2257.38 2263.79 2320.98 4268.33 4340.07 4362.84 4364.41 4400.19 4476.92 4547.05 4551.33 4579.36 4602.14 4661.93 4689.82 Zero-point correction= 0.193445 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158442 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332145 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.623 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.708 25.092 Vibration 1 0.597 1.971 4.272 Vibration 2 0.607 1.940 3.243 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.625 1.882 2.459 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.883 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132425D-72 -72.878029 -167.807862 Total V=0 0.125942D+17 16.100171 37.072014 Vib (Bot) 0.278457D-86 -86.555242 -199.300809 Vib (Bot) 1 0.313118D+01 0.495708 1.141410 Vib (Bot) 2 0.183633D+01 0.263950 0.607767 Vib (Bot) 3 0.154552D+01 0.189076 0.435362 Vib (Bot) 4 0.124223D+01 0.094203 0.216911 Vib (Bot) 5 0.120146D+01 0.079708 0.183534 Vib (Bot) 6 0.846012D+00 -0.072624 -0.167222 Vib (Bot) 7 0.732467D+00 -0.135212 -0.311337 Vib (Bot) 8 0.458575D+00 -0.338590 -0.779632 Vib (Bot) 9 0.303848D+00 -0.517343 -1.191227 Vib (Bot) 10 0.285901D+00 -0.543784 -1.252110 Vib (Bot) 11 0.260879D+00 -0.583561 -1.343699 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383770 Vib (V=0) 0.264825D+03 2.422958 5.579067 Vib (V=0) 1 0.367085D+01 0.564767 1.300423 Vib (V=0) 2 0.240318D+01 0.380786 0.876793 Vib (V=0) 3 0.212439D+01 0.327234 0.753485 Vib (V=0) 4 0.183908D+01 0.264601 0.609267 Vib (V=0) 5 0.180134D+01 0.255597 0.588533 Vib (V=0) 6 0.148272D+01 0.171059 0.393877 Vib (V=0) 7 0.138685D+01 0.142030 0.327037 Vib (V=0) 8 0.117845D+01 0.071310 0.164198 Vib (V=0) 9 0.108508D+01 0.035464 0.081658 Vib (V=0) 10 0.107597D+01 0.031799 0.073221 Vib (V=0) 11 0.106397D+01 0.026928 0.062004 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645110D+06 5.809634 13.377176 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005393 0.000000743 0.000002000 2 1 -0.000000912 0.000000063 -0.000001755 3 6 -0.000001640 -0.000000576 -0.000000610 4 1 0.000000926 -0.000000239 -0.000000084 5 6 0.000002737 -0.000000327 0.000000340 6 1 0.000000811 0.000000146 -0.000000194 7 6 -0.000002271 -0.000000398 0.000000125 8 1 0.000001972 -0.000000116 0.000000914 9 6 -0.000002116 -0.000000795 -0.000001942 10 6 0.000000597 0.000000345 -0.000000844 11 1 -0.000000866 0.000000057 -0.000000902 12 1 -0.000000497 -0.000000163 -0.000001418 13 1 -0.000000905 0.000000200 -0.000001339 14 1 0.000000140 0.000000009 -0.000001837 15 6 0.000008419 0.000045530 -0.000001903 16 6 -0.000009111 0.000006232 0.000015009 17 6 -0.000010143 0.000007326 -0.000000034 18 1 0.000005131 -0.000005107 0.000001353 19 1 -0.000003714 0.000002270 -0.000001463 20 1 0.000001699 0.000002815 0.000003410 21 1 -0.000002126 0.000009870 0.000004191 22 8 -0.000012037 -0.000030491 -0.000010664 23 8 0.000018513 -0.000037396 -0.000002354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045530 RMS 0.000009234 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030491 RMS 0.000004256 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 --- -0.03048 0.00063 0.00210 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08442 0.09061 Eigenvalues --- 0.09928 0.10479 0.10637 0.11629 0.11816 Eigenvalues --- 0.11895 0.13272 0.14273 0.18201 0.19478 Eigenvalues --- 0.24540 0.25586 0.26774 0.27961 0.28370 Eigenvalues --- 0.31352 0.31973 0.32373 0.32971 0.33209 Eigenvalues --- 0.33249 0.33664 0.34740 0.35392 0.35397 Eigenvalues --- 0.35804 0.35975 0.37096 0.37099 0.40578 Eigenvalues --- 0.42545 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D75 D82 1 -0.56950 -0.56936 -0.17309 0.17307 -0.15258 D79 D4 D30 D10 D35 1 0.15256 -0.12042 0.12039 0.11464 -0.11463 Angle between quadratic step and forces= 78.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032513 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R4 4.34810 0.00000 0.00000 0.00022 0.00022 4.34833 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R7 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R8 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 4.34858 0.00000 0.00000 -0.00026 -0.00026 4.34832 R12 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R13 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.06653 0.00000 0.00000 0.00001 0.00001 2.06655 R18 2.08727 0.00000 0.00000 -0.00001 -0.00001 2.08725 R19 2.68450 -0.00003 0.00000 -0.00010 -0.00010 2.68440 R20 2.68425 0.00003 0.00000 0.00015 0.00015 2.68440 R21 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63216 -0.00001 0.00000 -0.00004 -0.00004 2.63212 R24 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R25 2.63221 -0.00002 0.00000 -0.00009 -0.00009 2.63212 A1 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A2 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A3 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A4 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A5 1.69853 0.00000 0.00000 -0.00004 -0.00004 1.69849 A6 1.64400 0.00000 0.00000 -0.00006 -0.00006 1.64394 A7 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A8 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A9 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A10 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A11 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A12 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A13 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A14 2.10611 0.00000 0.00000 -0.00004 -0.00004 2.10607 A15 1.69841 0.00000 0.00000 0.00008 0.00008 1.69849 A16 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A17 1.73626 0.00000 0.00000 0.00001 0.00001 1.73626 A18 1.64387 0.00000 0.00000 0.00006 0.00006 1.64394 A19 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92274 A21 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A22 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A23 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A24 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A25 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A26 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A27 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A28 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A30 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A31 1.93009 0.00000 0.00000 -0.00005 -0.00005 1.93005 A32 1.91216 0.00000 0.00000 0.00005 0.00005 1.91220 A33 1.91229 -0.00001 0.00000 -0.00009 -0.00009 1.91220 A34 1.91798 -0.00001 0.00000 -0.00003 -0.00003 1.91795 A35 1.91791 0.00001 0.00000 0.00004 0.00004 1.91795 A36 1.87253 0.00001 0.00000 0.00007 0.00007 1.87260 A37 1.86832 0.00000 0.00000 0.00006 0.00006 1.86838 A38 1.54591 0.00000 0.00000 0.00014 0.00014 1.54605 A39 1.78481 0.00000 0.00000 0.00003 0.00003 1.78483 A40 2.22100 0.00000 0.00000 -0.00012 -0.00012 2.22089 A41 1.90149 0.00001 0.00000 0.00006 0.00006 1.90156 A42 2.03272 0.00000 0.00000 -0.00007 -0.00007 2.03264 A43 1.86844 0.00000 0.00000 -0.00006 -0.00006 1.86838 A44 1.54615 0.00000 0.00000 -0.00010 -0.00010 1.54605 A45 1.78473 0.00000 0.00000 0.00010 0.00010 1.78483 A46 2.22083 0.00000 0.00000 0.00006 0.00006 2.22089 A47 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A48 2.03268 0.00000 0.00000 -0.00004 -0.00004 2.03264 A49 1.84704 0.00001 0.00000 0.00017 0.00017 1.84721 A50 1.84714 -0.00002 0.00000 0.00007 0.00007 1.84721 D1 0.09528 0.00000 0.00000 -0.00008 -0.00008 0.09520 D2 2.98729 0.00000 0.00000 -0.00005 -0.00005 2.98724 D3 2.81016 0.00000 0.00000 0.00003 0.00003 2.81018 D4 -0.58102 0.00000 0.00000 0.00006 0.00006 -0.58096 D5 -1.73963 0.00000 0.00000 -0.00006 -0.00006 -1.73970 D6 1.15237 0.00000 0.00000 -0.00003 -0.00003 1.15234 D7 -3.00528 0.00000 0.00000 -0.00006 -0.00006 -3.00534 D8 -0.83033 0.00000 0.00000 -0.00006 -0.00006 -0.83039 D9 1.16935 0.00000 0.00000 -0.00007 -0.00007 1.16928 D10 0.55065 0.00000 0.00000 -0.00017 -0.00017 0.55048 D11 2.72560 0.00000 0.00000 -0.00017 -0.00017 2.72542 D12 -1.55791 0.00000 0.00000 -0.00018 -0.00018 -1.55809 D13 -1.21332 0.00000 0.00000 -0.00010 -0.00010 -1.21342 D14 0.96162 0.00000 0.00000 -0.00009 -0.00009 0.96153 D15 2.96130 0.00000 0.00000 -0.00010 -0.00010 2.96120 D16 -3.11057 0.00000 0.00000 -0.00008 -0.00008 -3.11066 D17 0.92582 0.00000 0.00000 -0.00010 -0.00010 0.92572 D18 -1.11266 0.00000 0.00000 -0.00004 -0.00004 -1.11270 D19 -0.99643 0.00000 0.00000 -0.00008 -0.00008 -0.99651 D20 3.03996 0.00000 0.00000 -0.00009 -0.00009 3.03987 D21 1.00149 0.00000 0.00000 -0.00004 -0.00004 1.00145 D22 1.12713 0.00000 0.00000 -0.00007 -0.00007 1.12706 D23 -1.11967 0.00000 0.00000 -0.00008 -0.00008 -1.11975 D24 3.12504 0.00000 0.00000 -0.00003 -0.00003 3.12502 D25 -2.89298 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D26 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D27 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D28 2.89299 0.00000 0.00000 0.00000 0.00000 2.89298 D29 -2.98718 0.00000 0.00000 -0.00006 -0.00006 -2.98724 D30 0.58085 0.00000 0.00000 0.00011 0.00011 0.58096 D31 -1.15234 0.00000 0.00000 0.00000 0.00000 -1.15235 D32 -0.09512 0.00000 0.00000 -0.00008 -0.00008 -0.09520 D33 -2.81027 0.00000 0.00000 0.00009 0.00009 -2.81018 D34 1.73973 0.00000 0.00000 -0.00003 -0.00003 1.73970 D35 -0.55025 0.00000 0.00000 -0.00022 -0.00022 -0.55048 D36 1.55832 0.00000 0.00000 -0.00023 -0.00023 1.55809 D37 -2.72521 0.00000 0.00000 -0.00022 -0.00022 -2.72543 D38 3.00540 0.00000 0.00000 -0.00006 -0.00006 3.00534 D39 -1.16922 0.00000 0.00000 -0.00006 -0.00006 -1.16928 D40 0.83044 0.00000 0.00000 -0.00005 -0.00005 0.83039 D41 1.21352 0.00000 0.00000 -0.00009 -0.00009 1.21342 D42 -2.96110 0.00000 0.00000 -0.00010 -0.00010 -2.96120 D43 -0.96144 0.00000 0.00000 -0.00009 -0.00009 -0.96153 D44 0.99660 0.00000 0.00000 -0.00009 -0.00009 0.99651 D45 -3.03972 0.00000 0.00000 -0.00015 -0.00015 -3.03987 D46 -1.00125 0.00000 0.00000 -0.00019 -0.00019 -1.00145 D47 3.11074 0.00000 0.00000 -0.00008 -0.00008 3.11066 D48 -0.92558 0.00000 0.00000 -0.00014 -0.00014 -0.92572 D49 1.11288 0.00000 0.00000 -0.00018 -0.00018 1.11270 D50 -1.12698 0.00000 0.00000 -0.00007 -0.00007 -1.12706 D51 1.11988 0.00000 0.00000 -0.00013 -0.00013 1.11975 D52 -3.12484 0.00000 0.00000 -0.00018 -0.00018 -3.12502 D53 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D54 -2.09757 0.00000 0.00000 0.00025 0.00025 -2.09732 D55 2.16708 0.00000 0.00000 0.00024 0.00024 2.16732 D56 -2.16756 0.00000 0.00000 0.00024 0.00024 -2.16732 D57 2.01829 0.00000 0.00000 0.00026 0.00026 2.01855 D58 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D59 2.09706 0.00000 0.00000 0.00025 0.00025 2.09732 D60 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D61 -2.01881 0.00000 0.00000 0.00026 0.00026 -2.01855 D62 2.37713 0.00000 0.00000 -0.00109 -0.00109 2.37604 D63 -1.78211 -0.00001 0.00000 -0.00114 -0.00114 -1.78324 D64 0.30250 0.00000 0.00000 -0.00106 -0.00106 0.30144 D65 -2.37711 0.00000 0.00000 0.00107 0.00107 -2.37604 D66 1.78208 0.00000 0.00000 0.00116 0.00116 1.78324 D67 -0.30257 0.00000 0.00000 0.00112 0.00112 -0.30144 D68 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D69 1.77290 0.00000 0.00000 -0.00006 -0.00006 1.77285 D70 -1.91795 0.00000 0.00000 0.00001 0.00001 -1.91794 D71 -1.77277 0.00000 0.00000 -0.00008 -0.00008 -1.77285 D72 0.00023 0.00000 0.00000 -0.00024 -0.00024 0.00000 D73 2.59257 0.00000 0.00000 -0.00017 -0.00017 2.59239 D74 1.91776 0.00000 0.00000 0.00018 0.00018 1.91794 D75 -2.59243 0.00000 0.00000 0.00003 0.00003 -2.59240 D76 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D77 2.16131 0.00000 0.00000 -0.00065 -0.00065 2.16066 D78 0.18792 0.00000 0.00000 -0.00075 -0.00075 0.18717 D79 -2.47124 0.00000 0.00000 -0.00050 -0.00050 -2.47174 D80 -2.16126 0.00000 0.00000 0.00060 0.00060 -2.16066 D81 -0.18776 0.00000 0.00000 0.00059 0.00059 -0.18717 D82 2.47107 0.00000 0.00000 0.00067 0.00067 2.47174 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002187 0.001800 NO RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-1.793314D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RB3LYP|6-31G(d)|C9H12O2|JJB215|28- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,1.107688779,1.3663675082,0.3583 664071|H,0.9701696785,2.4453107023,0.3061040544|C,0.7852332451,0.70540 87256,1.5293535185|H,0.3183938437,1.2447893032,2.3496360846|C,0.785431 1177,-0.7060293249,1.5290535952|H,0.3187634855,-1.2458888375,2.3491198 085|C,1.1081050301,-1.3664262121,0.3578210886|H,0.9707978939,-2.445372 3583,0.3050622625|C,2.1155446724,0.7791445324,-0.6078151599|C,2.115647 4634,-0.7785176217,-0.6082595129|H,1.9443271208,1.172351615,-1.6189425 069|H,3.1130260566,-1.1395777422,-0.3217857243|H,1.9442353039,-1.17118 37234,-1.6195659936|H,3.1127948892,1.1401783546,-0.3208682279|C,-2.578 9514193,-0.0001876435,0.1734189866|C,-0.7166239114,-0.6915954629,-0.87 11403818|C,-0.7166396287,0.691805436,-0.8708647311|H,-2.8782339356,-0. 0003021182,1.2252308955|H,-0.3886539353,-1.3460603116,-1.6670927528|H, -0.3888242679,1.3464477176,-1.6667445488|H,-3.4671908398,-0.0001889063 ,-0.4831080826|O,-1.7804738791,1.1439777214,-0.0936972065|O,-1.7803727 63,-1.1440343541,-0.0940598724||Version=EM64W-G09RevD.01|State=1-A|HF= -500.4905865|RMSD=7.856e-009|RMSF=9.234e-006|ZeroPoint=0.1934447|Therm al=0.2029314|Dipole=0.0623482,-0.0001171,-0.4251575|DipoleDeriv=0.1646 64,0.1541443,-0.0428836,0.0079932,0.1160951,-0.0163932,0.0362693,0.008 2405,0.0083401,0.0276366,-0.010884,0.027318,0.0154987,-0.1377359,-0.00 17478,0.0340595,-0.0168276,0.040096,-0.1498287,-0.2064867,-0.1193373,0 .0337021,-0.0099481,0.0164486,-0.1842571,0.0268838,-0.044469,0.0593302 ,0.0515634,0.1214576,0.0195359,0.0108703,-0.0631045,0.0560176,-0.05936 82,-0.0462069,-0.1497929,0.2064519,-0.1191933,-0.0337233,-0.0097902,-0 .0165017,-0.1840951,-0.026916,-0.0443525,0.0593529,-0.0515869,0.121408 2,-0.0195431,0.0107961,0.0631758,0.05598,0.0594255,-0.0461685,0.164587 1,-0.1540517,-0.0429996,-0.0078504,0.1160371,0.0165071,0.0361329,-0.00 81454,0.0083055,0.0276318,0.0108811,0.027305,-0.0154698,-0.1377519,0.0 016854,0.034044,0.0167409,0.0400864,0.0993897,0.0056904,0.0604477,0.00 74407,-0.0026243,-0.0129028,-0.0213137,-0.101951,0.1860926,0.0994346,- 0.0056959,0.0604869,-0.0074035,-0.0026875,0.0128207,-0.0213312,0.10184 11,0.1861185,0.0311635,0.0380759,-0.0637719,0.0060545,-0.0196565,0.060 1823,0.0401231,0.1070754,-0.1492283,-0.2008064,0.1147123,-0.0051619,0. 0146022,0.0250497,0.014855,-0.0048067,-0.0056146,0.0200348,0.0311661,- 0.0380656,-0.0638418,-0.0061118,-0.0195814,-0.0601169,0.0401116,-0.107 0023,-0.1493152,-0.2007613,-0.1147411,-0.0052524,-0.0146229,0.025031,- 0.0148746,-0.0048927,0.005589,0.0199996,1.327176,0.0000199,-0.0025761, -0.000124,0.617082,-0.0000084,-0.2253484,0.0000194,0.4946677,0.7229223 ,0.2548777,-0.0150813,0.5371578,0.1343548,0.0451982,-0.4148569,-0.0984 343,0.0772027,0.7227836,-0.2548494,-0.0151464,-0.5370404,0.1341636,-0. 0452309,-0.4148125,0.0983303,0.0773961,-0.0553109,-0.0000088,0.0046991 ,-0.0000079,0.0306499,0.000025,0.1141203,0.0000268,-0.1333781,0.003587 6,-0.0387711,0.0188774,0.0000515,0.0617044,-0.0384568,0.0292656,-0.095 6109,-0.0344926,0.0035961,0.0387934,0.0188912,-0.0000208,0.0616674,0.0 385107,0.0293062,0.0956916,-0.0344916,-0.3087754,-0.0000117,-0.0793956 ,0.0000057,0.016588,0.0000158,-0.1988051,0.0000074,-0.0930667,-1.23939 71,0.0271692,0.0568869,0.0318113,-0.5101133,0.0643214,0.5843795,-0.105 3028,-0.1916528,-1.2397496,-0.0272267,0.0568631,-0.0319356,-0.5102001, -0.0644083,0.5847098,0.1053013,-0.1915177|Polar=113.2414874,-0.0003747 ,96.1860839,2.2849468,0.0011865,95.3363555|PG=C01 [X(C9H12O2)]|NImag=1 ||0.25086291,-0.05478476,0.66705075,-0.21523847,-0.13434544,0.48519313 ,-0.04268700,0.03659701,0.00849565,0.04104929,0.04056316,-0.32768968,0 .01772918,-0.04312580,0.34643446,0.00863224,0.01092971,-0.05133221,-0. 01063021,-0.01794036,0.05144326,-0.08472407,-0.02680061,0.08216515,0.0 0291258,0.00222395,-0.00289340,0.23431090,-0.04138342,-0.17314714,0.07 638006,-0.00559204,-0.01154020,0.03096307,-0.04382381,0.65083968,0.102 89397,0.13327078,-0.28630729,0.00020951,-0.00226177,0.00326305,-0.2128 2372,0.00518093,0.64384766,0.00067683,0.00392195,0.00769648,-0.0035879 7,-0.00113560,-0.00245377,-0.08908251,0.06771513,0.10067309,0.08524330 ,-0.00941264,0.01075518,0.01278976,-0.00073559,0.00085884,-0.00072220, 0.06308771,-0.12671242,-0.10223851,-0.06682821,0.13222239,0.01498262,- 0.01494401,-0.01427330,-0.00191665,-0.00014080,0.00013694,0.09725971,- 0.10049154,-0.21308440,-0.11002541,0.11096145,0.22287838,0.00223557,-0 .00794981,-0.01274857,0.00664782,0.00063193,0.00470931,-0.07120369,-0. 02158820,0.03179655,0.00136594,0.01419505,-0.00105612,0.23428461,0.011 94062,-0.03521947,0.06917163,-0.00190974,0.00061279,0.00073862,0.02164 224,-0.30417517,-0.02863698,-0.00455109,-0.01137317,0.00021583,0.04378 436,0.65087960,0.00324252,0.02559717,0.02381185,0.00172631,0.00325708, -0.00440814,0.03179704,0.02856717,-0.10799909,0.00001045,-0.02626485,0 .00356282,-0.21280960,-0.00523199,0.64385179,0.00564629,-0.00051001,0. 00261837,0.00032325,0.00014494,0.00011970,0.00136903,0.00455453,0.0000 0543,-0.00222758,-0.00035259,-0.00180082,-0.08904400,-0.06774298,0.100 60916,0.08520264,0.00065265,-0.00562803,-0.00226025,-0.00002867,-0.000 64543,0.00175399,-0.01419010,-0.01138643,0.02625930,0.00035240,0.00126 504,-0.00028689,-0.06311477,-0.12683535,0.10230457,0.06685731,0.132354 03,0.00293476,-0.00075082,0.00305860,0.00014797,-0.00010452,0.00017663 ,-0.00106175,-0.00022204,0.00357394,-0.00180085,0.00028691,-0.00017340 ,0.09720079,0.10055583,-0.21300269,-0.10996201,-0.11103166,0.22278871, -0.00926406,-0.00183079,-0.01443735,-0.00002127,0.00021407,0.00069199, 0.00223902,-0.01192919,0.00324217,0.00564590,-0.00065093,0.00293396,-0 .08474470,0.04136434,0.10295333,0.00067361,0.00940381,0.01498127,0.250 81768,0.00183704,-0.00522231,-0.00705081,-0.00192263,0.00045439,-0.000 72030,0.00796671,-0.03518246,-0.02562023,0.00051228,-0.00562903,0.0007 4822,0.02679534,-0.17304932,-0.13320361,-0.00392828,0.01075587,0.01495 886,0.05477274,0.66696293,-0.01444009,0.00706270,-0.04411536,0.0010185 5,-0.00011621,-0.00074428,-0.01272366,-0.06919493,0.02376642,0.0026171 4,0.00225712,0.00305935,0.08221240,-0.07632707,-0.28641347,0.00769953, -0.01277817,-0.01427358,-0.21524679,0.13437477,0.48537116,-0.00002147, 0.00192187,0.00101803,-0.00030424,-0.00020455,-0.00031945,0.00664739,0 .00190927,0.00172900,0.00032341,0.00002887,0.00014802,0.00291191,0.005 59882,0.00021377,-0.00358871,0.00073510,-0.00191638,-0.04266876,-0.036 54581,0.00847981,0.04102722,-0.00021474,0.00045435,0.00011725,0.000204 65,0.00000572,0.00012442,-0.00063252,0.00061558,-0.00325465,-0.0001446 9,-0.00064474,0.00010422,-0.00221998,-0.01152790,0.00225443,0.00113587 ,0.00085893,0.00014066,-0.04050911,-0.32769131,-0.01785106,0.04306901, 0.34643562,0.00069178,0.00072063,-0.00074436,-0.00031938,-0.00012450,0 .00004878,0.00470932,-0.00073535,-0.00440912,0.00012033,-0.00175426,0. 00017607,-0.00288762,-0.03096820,0.00325140,-0.00245347,0.00072170,0.0 0013731,0.00861592,-0.01105510,-0.05134962,-0.01061601,0.01807151,0.05 146025,-0.11747860,0.03418173,0.06878629,-0.00076145,-0.00082183,0.000 67139,-0.00339570,0.00469117,0.00406121,0.00478858,0.00084799,-0.00008 135,-0.00023792,-0.00120330,-0.00373705,-0.00083050,0.00021591,-0.0006 5893,0.00274178,-0.02173771,0.00094026,-0.00312700,-0.00108873,0.00282 718,0.52306325,0.03135401,-0.10802883,-0.01821558,0.02259780,-0.008278 36,-0.01942424,-0.00954326,0.01843086,0.00197335,0.00103658,-0.0008861 2,0.00376215,-0.00058669,-0.00457945,-0.00483671,0.00072093,-0.0002708 3,-0.00036683,-0.01094093,-0.01672286,0.01072487,0.00208186,0.00068643 ,0.00161315,0.02504345,0.45863666,0.05890360,-0.02642430,-0.12068167,- 0.00039100,0.00178869,0.00254975,0.02245293,-0.00356053,-0.02590263,0. 00480817,0.00327984,-0.00119218,-0.00258526,-0.00699453,-0.00383893,-0 .00035416,-0.00036153,0.00004954,-0.00360010,0.02060080,0.00709269,0.0 0391303,0.00115160,-0.00142688,0.03004264,-0.03418577,0.55335412,0.002 73667,0.02174817,0.00095392,-0.00312849,0.00108706,0.00282851,-0.00023 923,0.00120742,-0.00373826,-0.00083062,-0.00021589,-0.00065918,-0.0033 9197,-0.00469945,0.00405918,0.00479133,-0.00084649,-0.00007975,-0.1174 4883,-0.03421230,0.06876289,-0.00075762,0.00082257,0.00066831,-0.07261 702,0.00426943,0.00170451,0.52308854,0.01095010,-0.01670121,-0.0107335 6,-0.00208369,0.00068765,-0.00161144,0.00058821,-0.00458409,0.00483533 ,-0.00072100,-0.00027141,0.00036653,0.00952753,0.01843167,-0.00195541, -0.00103695,-0.00088386,-0.00376206,-0.03138400,-0.10806919,0.01824748 ,-0.02259367,-0.00829194,0.01942238,-0.00426141,-0.16116863,0.00283923 ,-0.02504174,0.45859770,-0.00359102,-0.02060524,0.00707462,0.00391072, -0.00114889,-0.00142689,-0.00258701,0.00699237,-0.00383289,-0.00035429 ,0.00036129,0.00005006,0.02245149,0.00358658,-0.02590051,0.00480890,-0 .00327798,-0.00119400,0.05888502,0.02645070,-0.12068653,-0.00040113,-0 .00179462,0.00255928,0.00169887,-0.00288818,-0.08131671,0.03002055,0.0 3414033,0.55335635,0.00130634,-0.01014504,0.02363135,0.00048243,-0.000 00465,-0.00103399,-0.00140552,0.00302629,0.00282788,-0.00074717,-0.000 64708,0.00091830,0.00015083,0.00022814,-0.00018854,0.00001391,-0.00003 962,-0.00004075,-0.00020206,-0.00074688,-0.00002360,-0.00015041,-0.000 10429,0.00001983,-0.05606708,0.01479325,-0.04197283,-0.00086136,-0.000 43771,0.00180704,0.06209263,-0.00431181,0.00626171,-0.01044027,-0.0005 5237,0.00040268,0.00035040,0.00233306,0.00076446,-0.00184233,0.0004814 2,0.00029899,-0.00030773,-0.00008061,-0.00101670,-0.00065051,-0.000115 35,0.00012100,0.00001431,0.00178997,-0.00324518,-0.00051599,-0.0006136 5,-0.00056915,0.00089229,0.01522892,-0.08105442,0.08096582,0.00525206, -0.01171159,0.02667425,-0.01740337,0.08839161,-0.00159027,0.00793817,- 0.01975706,0.00032856,-0.00041508,0.00061242,0.00182510,-0.00374026,-0 .00235505,0.00118987,0.00080397,-0.00050625,-0.00027947,-0.00109387,0. 00049620,-0.00011306,0.00012109,-0.00005641,0.00066597,0.00009627,0.00 066262,-0.00028518,0.00003261,-0.00021719,-0.04007489,0.08229443,-0.26 218855,-0.00040042,-0.00238925,0.00277881,0.04200253,-0.08644532,0.286 60891,0.00058851,-0.00048146,0.00131480,-0.00013717,-0.00007474,-0.000 11129,0.00032728,0.00226610,-0.00103833,-0.00012947,0.00000407,-0.0000 4179,0.00087669,-0.00359882,-0.00232894,0.00058845,-0.00012204,0.00032 155,-0.02242715,0.00498821,0.00135806,0.00034727,-0.00047881,0.0001571 7,0.00158357,-0.00192009,-0.00008589,-0.25519363,0.07682002,-0.0661722 9,0.00026949,-0.00017395,0.00069238,0.27868927,-0.00112190,-0.00324553 ,0.00274345,0.00150229,-0.00017588,-0.00045178,-0.00032143,0.00097710, -0.00100177,0.00001106,0.00005766,-0.00010491,-0.00053168,-0.00148398, -0.00095928,0.00049996,-0.00008392,0.00011738,-0.01121940,0.00528074,- 0.00165900,0.00062612,0.00011170,-0.00026169,0.02679266,-0.01572276,0. 00793082,0.07203045,-0.07002668,0.02082632,0.00062548,-0.00399562,-0.0 0003209,-0.07675769,0.08329821,0.00007363,-0.00042023,-0.00116082,0.00 011960,-0.00001425,0.00012830,-0.00014581,-0.00054690,0.00100572,0.000 09565,-0.00002029,0.00004420,0.00075517,0.00231339,0.00115884,-0.00097 370,0.00018680,-0.00033285,0.02263307,-0.00715134,0.00177834,-0.000660 94,0.00003061,0.00057218,0.00042557,-0.00182403,-0.00011690,-0.0627643 6,0.02118113,-0.06745403,0.00033146,0.00060004,0.00046461,0.06801110,- 0.02423466,0.07133386,-0.00020125,0.00074699,-0.00002333,-0.00015053,0 .00010432,0.00001994,0.00015097,-0.00022789,-0.00018856,0.00001386,0.0 0003961,-0.00004074,-0.00140366,-0.00302669,0.00282587,-0.00074752,0.0 0064620,0.00091811,0.00130881,0.01012864,0.02363105,0.00048198,0.00000 517,-0.00103381,-0.00086151,0.00043647,0.00181153,-0.05608002,-0.01478 468,-0.04201915,0.00139091,-0.00028915,0.00027417,-0.00549081,-0.01062 430,-0.03003144,0.06211118,-0.00178906,-0.00324260,0.00051282,0.000613 41,-0.00056835,-0.00089184,0.00008140,-0.00101783,0.00064963,0.0001153 2,0.00012108,-0.00001424,-0.00233374,0.00076099,0.00184450,-0.00048239 ,0.00029923,0.00030805,0.00431576,0.00626361,0.01045535,0.00055207,0.0 0040254,-0.00035105,-0.00526114,-0.01169785,-0.02667929,-0.01522263,-0 .08096773,-0.08086171,0.00028860,0.00146271,-0.00020812,0.00129650,0.0 0373602,0.00930072,0.01739924,0.08829756,0.00066552,-0.00009903,0.0006 6231,-0.00028481,-0.00003304,-0.00021780,-0.00027995,0.00109250,0.0004 9778,-0.00011287,-0.00012104,-0.00005643,0.00182138,0.00374385,-0.0023 5312,0.00119032,-0.00080333,-0.00050639,-0.00158864,-0.00792644,-0.019 76174,0.00032917,0.00041500,0.00061261,-0.00040296,0.00238064,0.002764 26,-0.04012321,-0.08219238,-0.26225391,0.00027445,0.00020772,0.0023436 2,-0.00323209,-0.00305231,-0.00971540,0.04205450,0.08633307,0.28667908 ,-0.02243367,-0.00499394,0.00134885,0.00034694,0.00047868,0.00015723,0 .00087700,0.00360019,-0.00232767,0.00058855,0.00012225,0.00032145,0.00 032771,-0.00226610,-0.00103974,-0.00012956,-0.00000410,-0.00004182,0.0 0058751,0.00048101,0.00131556,-0.00013703,0.00007469,-0.00011128,-0.25 514300,-0.07680355,-0.06626475,0.00158640,0.00192214,-0.00008258,-0.00 548292,-0.00129340,-0.00323131,0.00274537,0.00084739,0.00039877,0.0002 7033,0.00017496,0.00069260,0.27863553,0.01120164,0.00527635,0.00166324 ,-0.00062579,0.00011131,0.00026137,0.00053152,-0.00148129,0.00095782,- 0.00049926,-0.00008398,-0.00011709,0.00032148,0.00097556,0.00100182,-0 .00001114,0.00005759,0.00010488,0.00112159,-0.00324100,-0.00274333,-0. 00150150,-0.00017624,0.00045131,-0.07201605,-0.07002442,-0.02085418,-0 .02678707,-0.01572247,-0.00795128,0.01063978,0.00374082,0.00306190,-0. 00084710,0.00125324,0.00012440,-0.00062566,-0.00399848,0.00003036,0.07 673987,0.08329222,0.02263055,0.00715428,0.00178823,-0.00066105,-0.0000 3092,0.00057201,0.00075723,-0.00231251,0.00115840,-0.00097350,-0.00018 705,-0.00033250,-0.00014564,0.00054551,0.00100581,0.00009550,0.0000203 6,0.00004419,0.00007367,0.00041862,-0.00116139,0.00011862,0.00001413,0 .00012844,-0.06285339,-0.02120929,-0.06751385,0.00041040,0.00181352,-0 .00012011,-0.03002238,-0.00929777,-0.00972617,0.00039823,-0.00012544,0 .00187585,0.00033121,-0.00060293,0.00046516,0.06810655,0.02427381,0.07 139835,-0.00251237,-0.00032561,-0.00131728,0.00028494,-0.00000072,0.00 005546,0.00015067,-0.00219365,0.00120713,-0.00008096,0.00009695,-0.000 04988,0.00014986,0.00219347,0.00120615,-0.00008095,-0.00009697,-0.0000 4991,-0.00251021,0.00032548,-0.00131620,0.00028472,0.00000076,0.000055 37,-0.00039816,-0.00014258,0.00063915,-0.00039807,0.00014206,0.0006397 6,-0.00025925,0.00005626,-0.00031270,0.00034806,-0.00001347,-0.0001627 2,-0.00025951,-0.00005610,-0.00031283,0.00034789,0.00001369,-0.0001624 7,0.59696739,0.00317117,-0.00045291,0.00026624,-0.00043009,-0.00035933 ,-0.00011625,-0.00019105,0.00000395,-0.00363297,-0.00027510,-0.0002170 3,-0.00034889,0.00019214,0.00000234,0.00363204,0.00027510,-0.00021720, 0.00034869,-0.00316846,-0.00045359,-0.00026540,0.00042956,-0.00035881, 0.00011590,0.00033583,0.00044484,0.00072954,-0.00033599,0.00044536,-0. 00072890,0.00002674,-0.00013876,-0.00009356,-0.00053319,-0.00030230,0. 00038241,-0.00002689,-0.00013877,0.00009378,0.00053343,-0.00030192,-0. 00038252,-0.00008623,0.36735207,-0.00106081,0.00025864,-0.00003717,0.0 0014516,0.00006220,0.00009821,-0.00050230,-0.00016552,-0.00002137,-0.0 0013974,-0.00040088,-0.00029363,-0.00050188,0.00016561,-0.00001898,-0. 00013968,0.00040083,-0.00029325,-0.00106151,-0.00025820,-0.00003758,0. 00014502,-0.00006211,0.00009803,-0.00014119,-0.00007162,-0.00060661,-0 .00014137,0.00007214,-0.00060684,-0.00009663,-0.00012763,0.00028089,-0 .00037025,-0.00013093,0.00025429,-0.00009669,0.00012733,0.00028119,-0. 00037007,0.00013057,0.00025402,-0.03250759,0.00000363,0.66398347,0.008 70186,-0.00450530,0.02202606,-0.00122035,0.00036815,-0.00064011,0.0040 2603,0.02851957,-0.00949041,-0.00090193,0.00059305,-0.00050921,0.00077 263,-0.03104064,-0.03097078,-0.00167049,-0.00054916,0.00013645,0.02873 362,-0.00621238,0.04697496,-0.00129809,-0.00065092,-0.00071433,-0.0029 1443,0.00012183,-0.00141118,-0.01771573,0.00206254,-0.00311753,-0.0000 9771,0.00010240,-0.00062567,-0.00106280,-0.00116110,0.00033953,-0.0001 4491,0.00005320,-0.00209520,-0.00044570,0.00058266,0.00026874,-0.03581 000,0.04482108,0.02949588,0.29997211,-0.03082783,-0.00439103,-0.052975 93,0.00211688,0.00017822,0.00074708,-0.00902024,-0.04485739,0.02470705 ,0.00236286,-0.00014613,0.00174557,-0.00515118,0.04103219,0.03303688,0 .00262440,0.00023136,0.00163018,-0.03747746,-0.00983520,-0.05547731,0. 00803629,-0.00175366,0.00439737,0.00587062,0.00050743,0.00326061,0.005 53284,0.00068096,0.00330721,-0.00040479,0.00007895,0.00070657,0.001415 19,0.00078193,-0.00098051,-0.00011197,-0.00011929,-0.00027642,0.002431 78,-0.00094703,-0.00082623,0.01753205,0.00780083,-0.01409242,-0.001268 28,0.69119966,0.00944011,-0.00088182,0.01555911,-0.00119695,-0.0002541 3,-0.00040119,-0.00183548,0.01822215,-0.01695528,-0.00088191,0.0003304 9,-0.00052025,-0.00292102,-0.02916387,-0.02882605,-0.00165445,0.000314 92,-0.00140296,0.02554239,-0.00466124,0.02419094,-0.00181065,0.0001672 7,-0.00057032,-0.00177637,-0.00075014,-0.00135207,-0.00212874,-0.00075 921,-0.00105508,-0.00037950,0.00039902,-0.00009071,0.00075917,0.000328 59,-0.00030716,0.00287520,0.00042696,-0.00025058,-0.00084255,0.0004371 2,0.00012443,0.02527617,-0.03320327,-0.01961740,-0.24430718,0.18440120 ,0.40865180,0.02873872,0.00620145,0.04699642,-0.00129952,0.00065084,-0 .00071477,0.00076449,0.03105470,-0.03096272,-0.00167099,0.00054847,0.0 0013679,0.00403582,-0.02851515,-0.00950398,-0.00090188,-0.00059299,-0. 00050957,0.00870117,0.00449718,0.02202744,-0.00121972,-0.00036815,-0.0 0063996,-0.01772029,-0.00206589,-0.00312352,-0.00291522,-0.00012310,-0 .00141085,-0.00014301,-0.00005203,-0.00209497,-0.00044564,-0.00058290, 0.00026856,-0.00009800,-0.00010211,-0.00062568,-0.00106366,0.00116095, 0.00034052,-0.03579746,-0.04483997,0.02947522,-0.05812237,0.05259793,- 0.00307612,0.29992951,0.03748638,-0.00985409,0.05549325,-0.00803962,-0 .00175510,-0.00440096,0.00514220,0.04104173,-0.03302007,-0.00262469,0. 00023155,-0.00162975,0.00903437,-0.04484142,-0.02471591,-0.00236235,-0 .00014590,-0.00174547,0.03081592,-0.00440047,0.05295495,-0.00211595,0. 00017772,-0.00074656,-0.00553711,0.00067848,-0.00330809,-0.00586903,0. 00050610,-0.00325856,0.00011066,-0.00011992,0.00027561,-0.00243114,-0. 00094767,0.00082606,0.00040451,0.00007948,-0.00070634,-0.00141588,0.00 078193,0.00098083,-0.01754230,0.00778375,0.01409869,-0.05257196,-0.345 37781,-0.02220108,0.00129397,0.69126064,0.02557008,0.00465595,0.024225 42,-0.00181569,-0.00016864,-0.00057335,-0.00293005,0.02919309,-0.02883 764,-0.00165575,-0.00031430,-0.00140383,-0.00182234,-0.01823815,-0.016 96987,-0.00088251,-0.00033083,-0.00052102,0.00945170,0.00087606,0.0155 8137,-0.00119752,0.00025380,-0.00040127,-0.00213263,0.00075896,-0.0010 5377,-0.00177898,0.00074993,-0.00135234,0.00287429,-0.00042562,-0.0002 5109,-0.00084368,-0.00043781,0.00012478,-0.00037956,-0.00039939,-0.000 09169,0.00075940,-0.00032795,-0.00030748,0.02526506,0.03321134,-0.0195 9701,-0.00309421,0.02210865,-0.07975660,-0.24425654,-0.18433063,0.4085 4951,0.00014660,-0.00002538,0.00018908,-0.00000234,0.00001409,0.000003 23,0.00009104,0.00001814,-0.00005405,-0.00004837,-0.00012903,-0.000129 58,0.00009132,-0.00001811,-0.00005390,-0.00004834,0.00012901,-0.000129 44,0.00014649,0.00002542,0.00018899,-0.00000236,-0.00001409,0.00000319 ,-0.00003836,0.00000230,-0.00000900,-0.00003830,-0.00000229,-0.0000089 9,0.00003196,0.00001600,-0.00003655,-0.00004355,-0.00001401,-0.0000127 1,0.00003197,-0.00001600,-0.00003656,-0.00004355,0.00001400,-0.0000127 2,-0.06779400,-0.00000222,0.04706375,0.00024580,0.00304932,0.00178154, 0.00024566,-0.00304893,0.00177981,0.07970261,-0.00008995,-0.00003668,- 0.00012442,0.00002049,0.00003123,0.00002892,-0.00003827,0.00004473,0.0 0034458,0.00000123,-0.00000902,-0.00003444,0.00003819,0.00004502,-0.00 034439,-0.00000121,-0.00000904,0.00003441,0.00008983,-0.00003670,0.000 12420,-0.00002049,0.00003122,-0.00002889,0.00000723,-0.00004438,0.0000 3839,-0.00000721,-0.00004437,-0.00003838,0.00000625,0.00002160,-0.0000 5295,0.00000727,0.00002703,0.00001769,-0.00000623,0.00002154,0.0000529 6,-0.00000726,0.00002704,-0.00001768,-0.00000429,-0.04937376,0.0000325 5,-0.00345141,-0.00557853,-0.00222330,0.00345101,-0.00557898,0.0022222 4,0.00000727,0.05901939,-0.00004630,-0.00008638,-0.00009156,0.00001907 ,0.00000266,-0.00000059,-0.00006947,0.00001670,0.00007895,0.00002736,0 .00005203,0.00003912,-0.00006937,-0.00001676,0.00007845,0.00002735,-0. 00005205,0.00003909,-0.00004604,0.00008630,-0.00009118,0.00001908,-0.0 0000266,-0.00000059,-0.00000058,0.00000793,0.00007797,-0.00000061,-0.0 0000799,0.00007794,-0.00002688,-0.00000323,-0.00000930,0.00005789,0.00 001195,-0.00001453,-0.00002688,0.00000325,-0.00000929,0.00005789,-0.00 001192,-0.00001452,0.05804704,0.00003267,-0.30882886,-0.00271009,-0.00 147568,0.00051375,-0.00270718,0.00147330,0.00051382,-0.07010327,-0.000 03095,0.32238170,-0.00257529,0.00031946,-0.00626862,0.00017756,0.00003 705,0.00022343,-0.00185522,-0.00581880,0.00133713,0.00026033,-0.000011 26,0.00021142,-0.00091168,0.00408074,0.00389417,0.00021110,0.00017313, 0.00005656,-0.00649325,-0.00159136,-0.01184104,0.00040373,0.00028953,0 .00014002,0.00076865,-0.00028376,0.00035930,0.00073486,-0.00069741,-0. 00276754,-0.00019439,-0.00001808,0.00003134,0.00054699,0.00035556,0.00 055113,-0.00042102,0.00036218,0.00148986,0.00011939,0.00012647,-0.0000 8188,-0.00082159,-0.00605891,0.00492529,-0.05167853,0.03700100,0.07340 311,0.00321463,0.00879856,0.00118397,-0.00094052,0.00144849,0.00028123 ,0.07277142,0.00107169,-0.00055299,0.00164919,-0.00026605,-0.00005867, -0.00015368,0.00033210,0.00168331,0.00003172,-0.00011036,-0.00000997,- 0.00007685,0.00061033,-0.00153878,-0.00144435,-0.00006197,-0.00001378, 0.00001905,0.00310997,0.00173043,0.00423250,-0.00027667,0.00008502,0.0 0004678,-0.00030705,-0.00010724,-0.00021067,-0.00023566,-0.00008637,0. 00015619,-0.00005821,-0.00009185,0.00005209,-0.00011631,-0.00006378,0. 00013808,-0.00040363,0.00011199,-0.00008587,-0.00010116,0.00005767,0.0 0013059,-0.00186529,-0.00212183,0.00202312,0.04907952,-0.17052473,-0.1 4425574,0.00999895,-0.00641736,-0.02099811,-0.00037264,0.00076236,0.00 004213,-0.05509965,0.17005836,-0.00180172,0.00038390,-0.00517982,0.000 06526,0.00001524,0.00011602,-0.00158733,-0.00507902,0.00128214,0.00020 014,0.00002455,0.00018723,-0.00084948,0.00458210,0.00416345,0.00034424 ,0.00006682,0.00014240,-0.00697710,-0.00118170,-0.01237729,0.00029515, 0.00059487,0.00001369,0.00052661,-0.00041187,0.00030345,0.00169465,-0. 00035424,0.00029387,-0.00002153,-0.00000798,0.00023128,0.00031566,0.00 026820,0.00038471,-0.00056808,0.00005734,0.00091750,0.00016760,0.00002 190,0.00003511,-0.00163410,0.00115320,-0.00236354,0.08987520,-0.153854 68,-0.19546136,-0.00292562,0.01000943,0.00787445,0.00069108,-0.0008512 0,-0.00007540,-0.08492151,0.14754722,0.20652518,-0.00649190,0.00159520 ,-0.01184317,0.00040403,-0.00028945,0.00014022,-0.00091096,-0.00408246 ,0.00389251,0.00021122,-0.00017306,0.00005644,-0.00185695,0.00581761,0 .00133938,0.00026034,0.00001124,0.00021147,-0.00257426,-0.00031800,-0. 00626783,0.00017758,-0.00003714,0.00022341,0.00073607,0.00069915,-0.00 276573,0.00076828,0.00028403,0.00035929,-0.00042103,-0.00036327,0.0014 8883,0.00011938,-0.00012630,-0.00008192,-0.00019444,0.00001818,0.00003 124,0.00054696,-0.00035581,0.00055103,-0.00082390,0.00605933,0.0049280 2,0.00321310,-0.00880565,0.00118332,-0.05165428,-0.03697840,0.07335603 ,-0.00094023,-0.00144889,0.00028065,-0.00130269,0.00027975,-0.00098820 ,0.07274409,-0.00310872,0.00173100,-0.00423020,0.00027677,0.00008544,- 0.00004660,-0.00060986,-0.00153774,0.00144272,0.00006183,-0.00001375,- 0.00001909,-0.00033213,0.00168157,-0.00003179,0.00011029,-0.00000998,0 .00007682,-0.00107093,-0.00055262,-0.00164735,0.00026610,-0.00005874,0 .00015364,0.00023539,-0.00008591,-0.00015693,0.00030691,-0.00010731,0. 00021053,0.00040350,0.00011208,0.00008610,0.00010105,0.00005770,-0.000 13063,0.00005824,-0.00009190,-0.00005237,0.00011638,-0.00006377,-0.000 13795,0.00186592,-0.00212066,-0.00202173,-0.00999701,-0.00642847,0.021 00063,-0.04906531,-0.17057577,0.14425700,0.00037230,0.00076201,-0.0000 4192,-0.00027963,-0.00014699,-0.00082587,0.05508799,0.17011970,-0.0069 7677,0.00118720,-0.01238022,0.00029581,-0.00059453,0.00001358,-0.00084 900,-0.00458371,0.00416148,0.00034425,-0.00006674,0.00014238,-0.001588 73,0.00507733,0.00128389,0.00020016,-0.00002458,0.00018726,-0.00180103 ,-0.00038263,-0.00517850,0.00006520,-0.00001531,0.00011601,0.00169419, 0.00035464,0.00029417,0.00052685,0.00041211,0.00030335,-0.00056872,-0. 00005809,0.00091692,0.00016761,-0.00002190,0.00003513,-0.00002136,0.00 000795,0.00023143,0.00031553,-0.00026834,0.00038454,-0.00163447,-0.001 15352,-0.00236367,-0.00292911,-0.01001699,0.00787815,0.08982749,0.1538 6823,-0.19541346,0.00069118,0.00085168,-0.00007537,-0.00098792,0.00082 569,-0.00074156,-0.08487306,-0.14755843,0.20648024,0.00020230,0.000323 19,0.00091432,0.00002598,-0.00001349,0.00000938,0.00022236,0.00022927, -0.00018179,-0.00001851,-0.00003564,-0.00003190,0.00022252,-0.00022912 ,-0.00018141,-0.00001851,0.00003563,-0.00003189,0.00020190,-0.00032325 ,0.00091350,0.00002593,0.00001352,0.00000937,-0.00020171,-0.00006153,- 0.00028262,-0.00020164,0.00006161,-0.00028245,0.00001817,-0.00000984,0 .00004236,-0.00022553,-0.00007645,0.00007422,0.00001814,0.00000978,0.0 0004238,-0.00022554,0.00007636,0.00007423,-0.19020341,-0.00000100,-0.1 0750093,0.00114768,0.00090798,-0.00133207,0.00114448,-0.00090682,-0.00 133094,0.00873588,-0.00000022,0.00345319,-0.00036685,0.00009808,-0.000 08440,-0.00036660,-0.00009809,-0.00008424,0.21918258,-0.00092448,0.000 11701,0.00008295,0.00011182,0.00005251,0.00004626,0.00012898,0.0001109 5,0.00081729,0.00004202,0.00002471,0.00000651,-0.00012904,0.00011139,- 0.00081702,-0.00004203,0.00002471,-0.00000648,0.00092396,0.00011708,-0 .00008292,-0.00011165,0.00005239,-0.00004618,-0.00017381,-0.00012087,- 0.00019696,0.00017378,-0.00012096,0.00019676,-0.00002163,0.00002390,0. 00001860,0.00015090,0.00007991,-0.00009346,0.00002170,0.00002391,-0.00 001870,-0.00015098,0.00007982,0.00009347,-0.00000500,-0.04501635,0.000 00397,-0.00482633,-0.00239650,0.00714043,0.00482883,-0.00239310,-0.007 13897,0.00000379,0.00647469,0.00000349,0.00086927,-0.00018486,0.000598 19,-0.00086981,-0.00018496,-0.00059865,-0.00001020,0.06205751,0.000548 72,0.00015419,0.00061636,-0.00004767,-0.00003958,-0.00000865,-0.000082 85,0.00055716,-0.00045020,0.00002484,0.00005982,0.00002007,-0.00008258 ,-0.00055713,-0.00045045,0.00002482,-0.00005980,0.00001999,0.00054882, -0.00015424,0.00061626,-0.00004769,0.00003957,-0.00000861,-0.00004586, -0.00001982,-0.00009311,-0.00004585,0.00001983,-0.00009312,0.00002130, -0.00000665,0.00004307,-0.00004888,-0.00001606,0.00002773,0.00002134,0 .00000664,0.00004308,-0.00004889,0.00001604,0.00002772,-0.11281911,0.0 0000420,-0.16128315,-0.00230653,-0.00092365,-0.00027218,-0.00230574,0. 00092323,-0.00027313,-0.02449580,0.00000127,-0.01834773,0.00004643,-0. 00008017,0.00030650,0.00004638,0.00008008,0.00030654,0.12227911,0.0000 0042,0.15216218,-0.01335952,0.00411899,-0.00338767,0.00068273,-0.00051 837,0.00052771,-0.00237368,-0.00709331,0.00803708,0.00020535,0.0000795 1,-0.00043540,0.00109732,0.00506172,-0.00110242,0.00000288,0.00045162, -0.00019033,-0.00009606,-0.00067426,-0.00289369,-0.00003708,0.00032876 ,0.00000741,-0.00242895,-0.00161686,-0.00203379,0.00054044,-0.00080813 ,0.00024426,0.00009751,0.00020897,0.00042014,-0.00002505,0.00020161,-0 .00028240,0.00017797,0.00019197,0.00008320,-0.00184999,0.00094087,0.00 103907,-0.13034666,-0.05250569,0.01420612,-0.03144620,0.02200303,0.031 47223,-0.14227100,0.07037974,0.09240840,-0.00976319,-0.02032896,0.0067 6326,0.00469299,0.00066713,0.00099867,-0.01633964,0.00596691,0.0071874 7,-0.01964898,-0.03573455,0.00940309,0.33982503,-0.00433174,0.00165885 ,-0.00282292,0.00141666,0.00084464,0.00060264,-0.00090070,-0.00240164, 0.00253296,0.00046723,0.00011737,0.00066358,-0.00201472,0.00350981,0.0 0149293,0.00019104,0.00004409,0.00005771,-0.00207057,0.00010771,-0.004 59734,0.00014569,0.00031092,0.00006704,-0.00049766,-0.00037482,0.00073 406,0.00054474,-0.00021682,0.00038639,-0.00018203,0.00025297,-0.000900 39,0.00038529,0.00019234,-0.00014457,-0.00004652,0.00000964,0.00011638 ,-0.00010086,0.00019474,-0.00045937,-0.03524732,-0.14107148,-0.0025097 6,0.02256856,-0.04232385,-0.01398055,0.03260520,-0.10778415,-0.0191535 9,-0.00702547,-0.00328488,0.00503885,-0.00007347,-0.00395800,0.0026699 8,-0.01607804,0.01138706,0.00542910,-0.01778904,-0.00946828,-0.0013892 3,0.01835291,0.35293236,-0.00277546,0.00065410,-0.00265894,0.00055691, 0.00057775,-0.00000105,-0.00220269,-0.00520496,0.00092349,0.00023560,0 .00069574,0.00125187,0.00160541,0.00132677,0.00659321,0.00035470,-0.00 018694,0.00028751,-0.00368836,0.00140979,-0.00326919,0.00022422,0.0000 4588,-0.00004466,-0.00027488,-0.00003843,0.00064090,0.00050588,-0.0003 7219,0.00015675,-0.00028128,-0.00001330,-0.00029470,0.00035749,0.00013 209,0.00007666,-0.00005184,-0.00003844,0.00001344,0.00036198,-0.000130 50,-0.00016311,0.01992567,0.00280102,-0.07463929,0.03783123,-0.0294718 0,-0.01163793,0.07795445,-0.04030936,-0.09844485,0.02134064,0.02752299 ,0.00188295,0.00028666,-0.00047522,0.00148948,0.01844732,-0.01087923,- 0.00806864,-0.00824440,-0.00559283,0.01354179,-0.15409036,0.04186770,0 .16602952,-0.00009338,0.00067670,-0.00289029,-0.00003720,-0.00032902,0 .00000726,0.00110182,-0.00505904,-0.00110716,0.00000282,-0.00045162,-0 .00019066,-0.00237598,0.00708913,0.00803904,0.00020522,-0.00007911,-0. 00043554,-0.01334687,-0.00411718,-0.00338725,0.00068137,0.00051864,0.0 0052724,0.00053977,0.00080810,0.00024494,-0.00242876,0.00161754,-0.002 03105,0.00017772,-0.00019217,0.00008327,-0.00184952,-0.00094197,0.0010 3851,0.00009707,-0.00020941,0.00042019,-0.00002495,-0.00020149,-0.0002 8251,-0.13043703,0.05261043,0.01424616,-0.14228357,-0.07041476,0.09240 976,-0.03145141,-0.02202213,0.03147166,-0.00976623,0.02032714,0.006772 66,-0.01634062,-0.00597288,0.00718481,0.00469584,-0.00066789,0.0009986 6,-0.01967062,0.03574447,0.00941257,0.02266380,0.00968082,-0.00837890, 0.33994071,0.00207261,0.00010732,0.00460037,-0.00014570,0.00031112,-0. 00006683,0.00201377,0.00351144,-0.00149418,-0.00019130,0.00004398,-0.0 0005785,0.00090183,-0.00240222,-0.00253277,-0.00046712,0.00011789,-0.0 0066387,0.00432982,0.00165849,0.00282212,-0.00141667,0.00084436,-0.000 60188,-0.00054511,-0.00021695,-0.00038662,0.00049803,-0.00037479,-0.00 073517,0.00004661,0.00000973,-0.00011650,0.00010075,0.00019453,0.00045 955,0.00018252,0.00025252,0.00090101,-0.00038555,0.00019230,0.00014456 ,0.03535289,-0.14118843,0.00246152,-0.03263809,-0.10781190,0.01916556, -0.02258188,-0.04234964,0.01397697,0.00701653,-0.00327151,-0.00504175, 0.01607091,0.01138805,-0.00542636,0.00007380,-0.00395799,-0.00267051,0 .01779924,-0.00946459,0.00138388,-0.00967360,-0.06067856,0.01567936,-0 .01841428,0.35308486,-0.00368921,-0.00141018,-0.00326983,0.00022432,-0 .00004558,-0.00004480,0.00160799,-0.00132791,0.00659592,0.00035473,0.0 0018715,0.00028769,-0.00220482,0.00520551,0.00092360,0.00023570,-0.000 69638,0.00125137,-0.00277237,-0.00065454,-0.00265942,0.00055685,-0.000 57743,-0.00000143,0.00050585,0.00037238,0.00015700,-0.00027491,0.00003 779,0.00064192,-0.00005181,0.00003859,0.00001314,0.00036233,0.00013084 ,-0.00016351,-0.00028149,0.00001342,-0.00029511,0.00035726,-0.00013195 ,0.00007686,0.01996231,-0.00284938,-0.07464177,0.07797348,0.04032325,- 0.09844105,0.03783032,0.02946919,-0.01162094,0.02135008,-0.02752527,0. 00187519,0.01844744,0.01088629,-0.00806750,0.00028438,0.00047257,0.001 48636,-0.00824301,0.00558383,0.01354905,-0.00838206,-0.01570159,0.0063 3480,-0.15415336,-0.04180060,0.16601247||-0.00000539,-0.00000074,-0.00 000200,0.00000091,-0.00000006,0.00000175,0.00000164,0.00000058,0.00000 061,-0.00000093,0.00000024,0.00000008,-0.00000274,0.00000033,-0.000000 34,-0.00000081,-0.00000015,0.00000019,0.00000227,0.00000040,-0.0000001 2,-0.00000197,0.00000012,-0.00000091,0.00000212,0.00000080,0.00000194, -0.00000060,-0.00000034,0.00000084,0.00000087,-0.00000006,0.00000090,0 .00000050,0.00000016,0.00000142,0.00000091,-0.00000020,0.00000134,-0.0 0000014,0.,0.00000184,-0.00000842,-0.00004553,0.00000190,0.00000911,-0 .00000623,-0.00001501,0.00001014,-0.00000733,0.00000003,-0.00000513,0. 00000511,-0.00000135,0.00000371,-0.00000227,0.00000146,-0.00000170,-0. 00000282,-0.00000341,0.00000213,-0.00000987,-0.00000419,0.00001204,0.0 0003049,0.00001066,-0.00001851,0.00003740,0.00000235|||@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 10 minutes 9.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 16:04:47 2017.